============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. PHE 11 1.000 40.263 90.467 9.981 -99.200 -91.000 TRP 17 1.040 25.661 86.990 -2.450 -99.200 -91.000 TRP6 17 1.020 24.401 87.668 -0.574 -99.200 -91.000 TYR 20 0.840 18.078 78.214 -2.453 -99.200 -91.000 PHE 24 1.000 27.613 89.185 1.985 -99.200 -91.000 TYR 32 0.840 32.121 78.332 8.313 -99.200 -91.000 TRP 63 1.040 28.063 99.663 1.158 -99.200 -91.000 TRP6 63 1.020 29.809 101.241 0.994 -99.200 -91.000 PHE 68 1.000 30.815 92.537 9.941 -99.200 -91.000 PHE 73 1.000 35.964 88.068 10.883 -99.200 -91.000 PHE 81 1.000 45.090 82.385 17.435 -99.200 -91.000 HIS 88 0.900 56.371 76.944 27.906 -99.200 -91.000 PHE 111 1.000 77.340 96.955 19.060 -99.200 -91.000 PHE 117 1.000 73.109 93.051 17.042 -99.200 -91.000 TRP 131 1.040 60.129 68.217 31.123 -99.200 -91.000 TRP6 131 1.020 58.151 67.987 29.855 -99.200 -91.000 PHE 133 1.000 54.810 78.008 33.024 -99.200 -91.000 HIS 155 0.900 87.652 89.703 13.922 -99.200 -91.000 TRP 171 1.040 82.094 91.472 24.315 -99.200 -91.000 TRP6 171 1.020 80.438 92.952 23.499 -99.200 -91.000 HIS 178 0.900 85.962 81.537 8.883 -99.200 -91.000 PHE 186 1.000 72.123 85.893 0.148 -99.200 -91.000 PHE 199 1.000 81.872 87.867 -12.384 -99.200 -91.000 TYR 223 0.840 89.874 72.953 6.528 -99.200 -91.000 PHE 224 1.000 86.780 71.358 -0.422 -99.200 -91.000 TYR 242 0.840 72.711 80.608 -11.399 -99.200 -91.000 TYR 250 0.840 68.425 84.229 -9.971 -99.200 -91.000 TRP 251 1.040 67.271 80.339 -9.060 -99.200 -91.000 TRP6 251 1.020 69.140 80.119 -7.634 -99.200 -91.000 HIS 253 0.900 67.865 81.549 -18.537 -99.200 -91.000 PHE 287 1.000 60.120 80.491 -10.702 -99.200 -91.000 TYR 310 0.840 43.746 74.037 15.642 -99.200 -91.000 HIS 318 0.900 43.934 70.823 25.288 -99.200 -91.000 TRP 319 1.040 43.901 68.458 17.866 -99.200 -91.000 TRP6 319 1.020 44.917 66.437 17.218 -99.200 -91.000 TRP 322 1.040 49.037 64.562 20.624 -99.200 -91.000 TRP6 322 1.020 51.138 63.662 21.251 -99.200 -91.000 PHE 324 1.000 51.898 71.079 19.790 -99.200 -91.000 HIS 325 0.900 56.430 77.466 23.968 -99.200 -91.000 TYR 341 0.840 48.109 60.759 24.383 -99.200 -91.000 TYR 352 0.840 62.901 70.801 27.997 -99.200 -91.000 PHE 363 1.000 74.060 70.536 -5.377 -99.200 -91.000 TRP 370 1.040 78.525 72.435 -10.792 -99.200 -91.000 TRP6 370 1.020 76.221 72.396 -10.303 -99.200 -91.000 TYR 371 0.840 86.441 72.653 -5.548 -99.200 -91.000 PHE 372 1.000 82.153 76.096 -4.570 -99.200 -91.000 TYR 375 0.840 73.799 75.109 -2.038 -99.200 -91.000 TYR 381 0.840 73.311 80.113 2.526 -99.200 -91.000 TYR 410 0.840 71.425 92.631 7.996 -99.200 -91.000 PHE 424 1.000 47.845 71.469 7.763 -99.200 -91.000 TYR 427 0.840 39.245 60.942 6.477 -99.200 -91.000 TYR 432 0.840 39.307 52.237 16.462 -99.200 -91.000 HIS 434 0.900 36.794 42.937 12.598 -99.200 -91.000 TRP 453 1.040 59.453 77.308 9.286 -99.200 -91.000 TRP6 453 1.020 61.526 76.181 9.224 -99.200 -91.000 TYR 461 0.840 65.245 72.318 1.359 -99.200 -91.000 PHE 463 1.000 62.176 71.039 7.277 -99.200 -91.000 TRP 465 1.040 58.057 69.812 13.301 -99.200 -91.000 TRP6 465 1.020 59.614 68.707 14.681 -99.200 -91.000 PHE 467 1.000 52.478 67.508 17.750 -99.200 -91.000 HIS 468 0.900 50.079 60.048 13.246 -99.200 -91.000 HIS 494 0.900 69.402 60.567 -29.696 -99.200 -91.000 TYR 504 0.840 81.006 64.108 -12.612 -99.200 -91.000 HIS 510 0.900 66.297 70.678 -26.018 -99.200 -91.000 HIS 517 0.900 70.626 67.559 -5.805 -99.200 -91.000 HIS 519 0.900 67.443 67.805 -1.650 -99.200 -91.000 TYR 521 0.840 65.361 67.149 4.327 -99.200 -91.000 PHE 523 1.000 63.581 66.417 10.893 -99.200 -91.000 TYR 561 0.840 70.973 44.356 20.316 -99.200 -91.000 PHE 573 1.000 65.255 52.585 11.476 -99.200 -91.000 TYR 596 0.840 56.130 58.029 22.148 -99.200 -91.000 TYR 601 0.840 63.263 55.115 4.188 -99.200 -91.000 HIS 606 0.900 63.584 63.375 -5.407 -99.200 -91.000 PHE 614 1.000 79.640 64.193 -0.356 -99.200 -91.000 TRP 619 1.040 89.606 67.952 3.999 -99.200 -91.000 TRP6 619 1.020 90.099 68.096 6.298 -99.200 -91.000 TYR 621 0.840 82.283 60.057 5.714 -99.200 -91.000 HIS 622 0.900 87.322 64.679 10.013 -99.200 -91.000 PHE 626 1.000 74.390 66.484 9.550 -99.200 -91.000 TRP 632 1.040 73.942 60.481 14.496 -99.200 -91.000 TRP6 632 1.020 76.286 60.424 14.718 -99.200 -91.000 TYR 636 0.840 69.214 68.659 28.346 -99.200 -91.000 HIS 637 0.900 76.159 66.750 27.660 -99.200 -91.000 PHE 642 1.000 72.580 74.891 16.698 -99.200 -91.000 TYR 647 0.840 79.881 79.993 16.386 -99.200 -91.000 HIS 653 0.900 87.490 70.716 14.855 -99.200 -91.000 TYR 660 0.840 76.814 68.300 19.504 -99.200 -91.000 TRP 675 1.040 71.211 64.303 18.521 -99.200 -91.000 TRP6 675 1.020 71.660 66.586 18.221 -99.200 -91.000 HIS 682 0.900 66.513 65.702 -7.194 -99.200 -91.000 TRP 689 1.040 64.547 72.895 -16.439 -99.200 -91.000 TRP6 689 1.020 65.797 74.100 -14.842 -99.200 -91.000 TRP 696 1.040 55.610 65.807 0.545 -99.200 -91.000 TRP6 696 1.020 55.602 67.234 2.414 -99.200 -91.000 HIS 698 0.900 56.249 60.386 4.042 -99.200 -91.000 TRP 704 1.040 57.233 48.469 21.539 -99.200 -91.000 TRP6 704 1.020 57.129 47.639 19.328 -99.200 -91.000 PHE 706 1.000 54.085 57.254 26.908 -99.200 -91.000 PHE 707 1.000 49.306 56.159 25.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jrqA1 MET 7 HA 0.12 -0.01 0.06 -0.75 4.52 3.94 1jrqA1 MET 7 HB2 0.01 -0.01 -0.11 -0.04 2.15 2.01 1jrqA1 MET 7 HB3 0.40 -0.09 -0.05 -0.04 2.03 2.24 1jrqA1 MET 7 HG2 -0.02 0.00 -0.05 -0.04 2.63 2.52 1jrqA1 MET 7 HG3 -0.07 0.00 -0.10 -0.04 2.56 2.36 1jrqA1 MET 7 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 1jrqA1 VAL 8 H 0.30 0.33 0.24 -0.55 8.24 8.56 1jrqA1 VAL 8 HA 0.25 0.12 0.58 -0.75 4.13 4.32 1jrqA1 VAL 8 HB 0.08 0.02 -0.34 -0.04 2.12 1.84 1jrqA1 VAL 8 HG13 -0.03 0.05 -0.22 -0.04 0.97 0.73 1jrqA1 VAL 8 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1jrqA1 PRO 9 HA -1.50 0.22 0.62 -0.51 4.44 3.26 1jrqA1 PRO 9 HB2 -0.52 -0.15 0.03 -0.04 2.28 1.60 1jrqA1 PRO 9 HB3 -1.12 0.08 0.12 -0.04 2.02 1.06 1jrqA1 PRO 9 HG2 -0.26 -0.01 0.11 -0.04 2.03 1.83 1jrqA1 PRO 9 HG3 -0.31 0.10 0.09 -0.04 2.03 1.87 1jrqA1 PRO 9 HD2 -0.11 0.15 0.23 -0.04 3.68 3.90 1jrqA1 PRO 9 HD3 -0.08 0.19 0.16 -0.04 3.65 3.87 1jrqA1 MET 10 H -0.59 0.59 0.24 -0.55 8.47 8.17 1jrqA1 MET 10 HA -0.28 0.11 0.44 -0.75 4.52 4.04 1jrqA1 MET 10 HB2 -0.44 0.02 -0.16 -0.04 2.15 1.52 1jrqA1 MET 10 HB3 -0.45 -0.08 0.06 -0.04 2.03 1.51 1jrqA1 MET 10 HG2 -0.28 0.00 -0.42 -0.04 2.63 1.89 1jrqA1 MET 10 HG3 -0.37 0.01 -0.11 -0.04 2.56 2.05 1jrqA1 MET 10 HE3 -0.62 0.01 -0.15 -0.04 2.10 1.30 1jrqA1 ASP 11 H -0.29 0.12 0.04 -0.55 8.40 7.72 1jrqA1 ASP 11 HA -0.11 0.09 0.34 -0.75 4.63 4.19 1jrqA1 ASP 11 HB2 -0.17 -0.05 0.11 -0.04 2.71 2.55 1jrqA1 ASP 11 HB3 -0.09 0.11 -0.02 -0.04 2.70 2.67 1jrqA1 LYS 12 H -0.20 0.03 -0.33 -0.55 8.42 7.36 1jrqA1 LYS 12 HA -0.08 0.11 0.39 -0.75 4.32 3.99 1jrqA1 LYS 12 HB2 -0.14 -0.04 0.05 -0.04 1.87 1.70 1jrqA1 LYS 12 HB3 -0.17 0.04 0.03 -0.04 1.79 1.65 1jrqA1 LYS 12 HG2 -0.06 0.04 -0.18 -0.04 1.46 1.22 1jrqA1 LYS 12 HG3 -0.06 0.02 0.01 -0.04 1.46 1.39 1jrqA1 LYS 12 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.56 1jrqA1 LYS 12 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1jrqA1 LYS 12 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 1jrqA1 LYS 12 HE3 -0.08 -0.03 0.00 -0.04 2.99 2.84 1jrqA1 THR 13 H -0.15 0.47 -0.12 -0.55 8.28 7.94 1jrqA1 THR 13 HA -0.04 0.06 0.45 -0.75 4.39 4.11 1jrqA1 THR 13 HB -0.09 -0.01 0.10 -0.04 4.32 4.27 1jrqA1 THR 13 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1jrqA1 LEU 14 H -0.06 0.76 -0.04 -0.55 8.37 8.48 1jrqA1 LEU 14 HA 0.06 0.00 0.41 -0.75 4.35 4.08 1jrqA1 LEU 14 HB2 -0.03 0.13 0.02 -0.04 1.64 1.72 1jrqA1 LEU 14 HB3 0.05 0.02 -0.18 -0.04 1.64 1.49 1jrqA1 LEU 14 HG 0.06 -0.04 -0.15 -0.04 1.64 1.48 1jrqA1 LEU 14 HD13 0.25 -0.01 -0.10 -0.04 0.93 1.03 1jrqA1 LEU 14 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1jrqA1 LYS 15 H -0.02 0.58 -0.08 -0.55 8.42 8.35 1jrqA1 LYS 15 HA -0.01 0.20 0.52 -0.75 4.32 4.28 1jrqA1 LYS 15 HB2 -0.03 0.09 0.16 -0.04 1.87 2.06 1jrqA1 LYS 15 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.79 1jrqA1 LYS 15 HG2 -0.00 0.04 0.10 -0.04 1.46 1.56 1jrqA1 LYS 15 HG3 -0.00 -0.09 0.05 -0.04 1.46 1.37 1jrqA1 LYS 15 HD2 -0.02 -0.11 0.06 -0.04 1.69 1.58 1jrqA1 LYS 15 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1jrqA1 LYS 15 HE2 0.01 0.04 0.08 -0.04 2.99 3.08 1jrqA1 LYS 15 HE3 0.02 -0.05 0.08 -0.04 2.99 3.00 1jrqA1 GLU 16 H 0.00 0.32 -0.46 -0.55 8.60 7.92 1jrqA1 GLU 16 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1jrqA1 GLU 16 HB2 0.02 0.13 0.15 -0.04 2.09 2.35 1jrqA1 GLU 16 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1jrqA1 GLU 16 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 1jrqA1 GLU 16 HG3 -0.02 0.33 0.13 -0.04 2.34 2.74 1jrqA1 PHE 17 H 0.12 0.28 -0.22 -0.55 8.34 7.97 1jrqA1 PHE 17 HA -0.08 0.01 0.42 -0.75 4.62 4.21 1jrqA1 PHE 17 HB2 -0.11 -0.02 0.13 -0.04 3.15 3.11 1jrqA1 PHE 17 HB3 -0.16 0.14 0.23 -0.04 3.06 3.22 1jrqA1 PHE 17 HD2 -0.34 -0.00 0.00 -0.04 7.28 6.90 1jrqA1 PHE 17 HE2 -0.84 -0.01 -0.04 -0.04 7.38 6.44 1jrqA1 PHE 17 HZ -0.19 0.02 -0.05 -0.04 7.32 7.06 1jrqA1 GLY 18 H -0.05 0.27 -0.58 -0.55 8.43 7.53 1jrqA1 GLY 18 HA2 -0.11 0.05 0.28 -0.51 4.01 3.72 1jrqA1 GLY 18 HA3 -0.25 0.09 0.74 -0.51 4.01 4.07 1jrqA1 ALA 19 H -0.08 0.31 -0.05 -0.55 8.40 8.03 1jrqA1 ALA 19 HA -0.07 0.21 0.74 -0.75 4.34 4.46 1jrqA1 ALA 19 HB3 0.03 -0.05 -0.11 -0.04 1.41 1.24 1jrqA1 ASP 20 H 0.04 0.84 0.42 -0.55 8.40 9.16 1jrqA1 ASP 20 HA 0.03 0.12 0.76 -0.75 4.63 4.78 1jrqA1 ASP 20 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 1jrqA1 ASP 20 HB3 0.04 -0.08 0.21 -0.04 2.70 2.82 1jrqA1 VAL 21 H 0.05 0.21 0.16 -0.55 8.24 8.11 1jrqA1 VAL 21 HA 0.12 0.24 1.08 -0.75 4.13 4.81 1jrqA1 VAL 21 HB 0.07 -0.00 0.12 -0.04 2.12 2.27 1jrqA1 VAL 21 HG13 0.13 -0.03 -0.20 -0.04 0.97 0.83 1jrqA1 VAL 21 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 1jrqA1 GLN 22 H 0.19 0.68 0.34 -0.55 8.47 9.13 1jrqA1 GLN 22 HA 0.15 0.21 1.09 -0.75 4.36 5.05 1jrqA1 GLN 22 HB2 0.08 -0.04 0.13 -0.04 2.15 2.28 1jrqA1 GLN 22 HB3 0.07 0.00 -0.00 -0.04 2.02 2.05 1jrqA1 GLN 22 HG2 0.06 0.03 -0.09 -0.04 2.40 2.36 1jrqA1 GLN 22 HG3 0.06 0.02 -0.24 -0.04 2.39 2.19 1jrqA1 GLN 22 HE21 0.05 -0.03 -0.11 -0.04 6.97 6.84 1jrqA1 GLN 22 HE22 0.01 0.04 -0.14 -0.04 7.69 7.55 1jrqA1 TRP 23 H 0.25 0.23 0.18 -0.55 7.97 8.08 1jrqA1 TRP 23 HA -0.18 0.25 0.97 -0.75 4.62 4.91 1jrqA1 TRP 23 HB2 -0.03 -0.01 -0.08 -0.04 3.23 3.06 1jrqA1 TRP 23 HB3 -0.02 0.01 0.08 -0.04 3.23 3.26 1jrqA1 TRP 23 HD1 -0.06 0.00 -0.12 -0.04 7.22 7.01 1jrqA1 TRP 23 HE1 -0.08 0.00 -0.08 -0.04 10.20 10.00 1jrqA1 TRP 23 HE3 -2.10 0.02 -0.24 -0.04 7.59 5.23 1jrqA1 TRP 23 HZ2 -0.12 0.04 -0.03 -0.04 7.44 7.28 1jrqA1 TRP 23 HZ3 -0.73 0.07 -0.27 -0.04 7.13 6.16 1jrqA1 TRP 23 HH2 -0.18 0.08 -0.07 -0.04 7.19 6.99 1jrqA1 ASP 24 H -0.96 0.65 0.20 -0.55 8.40 7.74 1jrqA1 ASP 24 HA -0.34 0.19 0.98 -0.75 4.63 4.71 1jrqA1 ASP 24 HB2 -0.19 0.11 -0.03 -0.04 2.71 2.56 1jrqA1 ASP 24 HB3 -0.37 -0.01 0.19 -0.04 2.70 2.47 1jrqA1 ASP 25 H -0.38 0.26 0.08 -0.55 8.40 7.81 1jrqA1 ASP 25 HA -0.58 0.11 0.49 -0.75 4.63 3.90 1jrqA1 ASP 25 HB2 0.14 0.04 0.07 -0.04 2.71 2.92 1jrqA1 ASP 25 HB3 -0.01 0.01 0.07 -0.04 2.70 2.74 1jrqA1 TYR 26 H -0.06 0.06 -0.10 -0.55 8.29 7.64 1jrqA1 TYR 26 HA -0.09 0.14 0.46 -0.75 4.56 4.31 1jrqA1 TYR 26 HB2 -0.09 0.00 0.09 -0.04 3.06 3.03 1jrqA1 TYR 26 HB3 -0.13 -0.06 0.08 -0.04 2.98 2.82 1jrqA1 TYR 26 HD2 -0.06 -0.02 -0.05 -0.04 7.15 6.98 1jrqA1 TYR 26 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 1jrqA1 ALA 27 H -0.19 0.00 -0.22 -0.55 8.40 7.45 1jrqA1 ALA 27 HA -0.31 0.22 0.71 -0.75 4.34 4.21 1jrqA1 ALA 27 HB3 -0.12 -0.00 0.00 -0.04 1.41 1.25 1jrqA1 GLN 28 H -0.49 0.08 -0.40 -0.55 8.47 7.12 1jrqA1 GLN 28 HA -0.76 -0.03 0.31 -0.75 4.36 3.12 1jrqA1 GLN 28 HB2 -0.08 0.14 -0.03 -0.04 2.15 2.14 1jrqA1 GLN 28 HB3 0.10 -0.06 0.20 -0.04 2.02 2.22 1jrqA1 GLN 28 HG2 -0.12 0.13 -0.17 -0.04 2.40 2.20 1jrqA1 GLN 28 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.26 1jrqA1 GLN 28 HE21 0.34 -0.11 0.05 -0.04 6.97 7.21 1jrqA1 GLN 28 HE22 0.03 0.49 0.17 -0.04 7.69 8.33 1jrqA1 LEU 29 H -0.89 0.33 0.00 -0.55 8.37 7.26 1jrqA1 LEU 29 HA -0.07 0.25 1.05 -0.75 4.35 4.83 1jrqA1 LEU 29 HB2 -0.16 0.13 -0.33 -0.04 1.64 1.24 1jrqA1 LEU 29 HB3 -0.20 -0.12 -0.05 -0.04 1.64 1.23 1jrqA1 LEU 29 HG -0.02 -0.02 -0.12 -0.04 1.64 1.43 1jrqA1 LEU 29 HD13 0.03 0.00 -0.40 -0.04 0.93 0.53 1jrqA1 LEU 29 HD23 0.06 0.01 -0.13 -0.04 0.89 0.78 1jrqA1 PHE 30 H 0.28 0.60 0.31 -0.55 8.34 8.97 1jrqA1 PHE 30 HA 0.29 0.23 0.95 -0.75 4.62 5.34 1jrqA1 PHE 30 HB2 0.19 0.14 0.21 -0.04 3.15 3.65 1jrqA1 PHE 30 HB3 0.17 -0.01 -0.09 -0.04 3.06 3.08 1jrqA1 PHE 30 HD2 0.25 0.12 -0.10 -0.04 7.28 7.50 1jrqA1 PHE 30 HE2 -0.10 -0.02 -0.12 -0.04 7.38 7.10 1jrqA1 PHE 30 HZ -0.52 -0.07 -0.09 -0.04 7.32 6.60 1jrqA1 THR 31 H 0.24 0.75 0.37 -0.55 8.28 9.09 1jrqA1 THR 31 HA 0.02 0.31 1.04 -0.75 4.39 5.01 1jrqA1 THR 31 HB 0.02 -0.07 0.10 -0.04 4.32 4.32 1jrqA1 THR 31 HG23 -0.31 0.01 -0.15 -0.04 1.22 0.73 1jrqA1 LEU 32 H -0.01 0.78 0.30 -0.55 8.37 8.89 1jrqA1 LEU 32 HA 0.12 0.34 0.96 -0.75 4.35 5.01 1jrqA1 LEU 32 HB2 0.13 -0.03 0.07 -0.04 1.64 1.77 1jrqA1 LEU 32 HB3 0.43 0.01 -0.09 -0.04 1.64 1.95 1jrqA1 LEU 32 HG 0.26 0.01 -0.13 -0.04 1.64 1.74 1jrqA1 LEU 32 HD13 0.12 -0.00 -0.30 -0.04 0.93 0.70 1jrqA1 LEU 32 HD23 0.29 -0.01 -0.17 -0.04 0.89 0.95 1jrqA1 ILE 33 H 0.09 0.57 0.34 -0.55 8.25 8.70 1jrqA1 ILE 33 HA 0.10 0.35 1.13 -0.75 4.18 5.01 1jrqA1 ILE 33 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1jrqA1 ILE 33 HG12 -0.34 0.05 -0.07 -0.04 1.49 1.09 1jrqA1 ILE 33 HG13 -0.23 -0.11 -0.55 -0.04 1.21 0.27 1jrqA1 ILE 33 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 1jrqA1 ILE 33 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 1jrqA1 LYS 34 H 0.21 0.61 0.14 -0.55 8.42 8.83 1jrqA1 LYS 34 HA 0.03 0.15 0.71 -0.75 4.32 4.45 1jrqA1 LYS 34 HB2 -0.09 -0.03 -0.12 -0.04 1.87 1.58 1jrqA1 LYS 34 HB3 0.02 -0.07 0.04 -0.04 1.79 1.74 1jrqA1 LYS 34 HG2 -0.12 -0.05 -0.14 -0.04 1.46 1.11 1jrqA1 LYS 34 HG3 -0.19 0.22 -0.04 -0.04 1.46 1.40 1jrqA1 LYS 34 HD2 -1.09 -0.01 -0.30 -0.04 1.69 0.25 1jrqA1 LYS 34 HD3 -0.79 -0.10 -0.08 -0.04 1.68 0.67 1jrqA1 LYS 34 HE2 -0.30 -0.09 0.00 -0.04 2.99 2.56 1jrqA1 LYS 34 HE3 -0.41 0.06 0.05 -0.04 2.99 2.65 1jrqA1 ASP 35 H 0.06 0.21 0.16 -0.55 8.40 8.27 1jrqA1 ASP 35 HA 0.12 0.23 0.48 -0.75 4.63 4.71 1jrqA1 ASP 35 HB2 0.14 0.12 -0.13 -0.04 2.71 2.81 1jrqA1 ASP 35 HB3 0.23 -0.06 0.27 -0.04 2.70 3.10 1jrqA1 GLY 36 H 0.21 0.09 0.27 -0.55 8.43 8.46 1jrqA1 GLY 36 HA2 0.08 0.13 0.52 -0.51 4.01 4.23 1jrqA1 GLY 36 HA3 0.09 -0.07 0.40 -0.51 4.01 3.92 1jrqA1 ALA 37 H 0.21 0.57 -0.08 -0.55 8.40 8.55 1jrqA1 ALA 37 HA 0.12 0.08 0.78 -0.75 4.34 4.57 1jrqA1 ALA 37 HB3 0.24 0.00 0.08 -0.04 1.41 1.70 1jrqA1 TYR 38 H 0.16 0.18 0.14 -0.55 8.29 8.22 1jrqA1 TYR 38 HA 0.08 0.21 0.92 -0.75 4.56 5.02 1jrqA1 TYR 38 HB2 0.05 0.10 -0.09 -0.04 3.06 3.08 1jrqA1 TYR 38 HB3 0.03 0.03 0.25 -0.04 2.98 3.24 1jrqA1 TYR 38 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 1jrqA1 TYR 38 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 1jrqA1 VAL 39 H -0.09 0.81 0.30 -0.55 8.24 8.71 1jrqA1 VAL 39 HA 0.01 0.33 1.19 -0.75 4.13 4.91 1jrqA1 VAL 39 HB -0.07 -0.06 0.09 -0.04 2.12 2.04 1jrqA1 VAL 39 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.66 1jrqA1 VAL 39 HG23 -0.43 -0.02 -0.18 -0.04 0.95 0.29 1jrqA1 LYS 40 H 0.05 0.71 0.44 -0.55 8.42 9.06 1jrqA1 LYS 40 HA 0.09 0.38 1.13 -0.75 4.32 5.16 1jrqA1 LYS 40 HB2 0.09 -0.06 0.14 -0.04 1.87 2.00 1jrqA1 LYS 40 HB3 0.08 0.01 0.04 -0.04 1.79 1.87 1jrqA1 LYS 40 HG2 0.09 0.08 -0.08 -0.04 1.46 1.52 1jrqA1 LYS 40 HG3 0.19 -0.03 -0.32 -0.04 1.46 1.26 1jrqA1 LYS 40 HD2 0.10 -0.00 -0.07 -0.04 1.69 1.68 1jrqA1 LYS 40 HD3 0.24 -0.01 -0.09 -0.04 1.68 1.78 1jrqA1 LYS 40 HE2 0.14 -0.01 -0.07 -0.04 2.99 3.01 1jrqA1 LYS 40 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 1jrqA1 VAL 41 H 0.20 0.57 0.31 -0.55 8.24 8.76 1jrqA1 VAL 41 HA 0.13 0.14 0.87 -0.75 4.13 4.51 1jrqA1 VAL 41 HB 0.19 0.02 -0.20 -0.04 2.12 2.09 1jrqA1 VAL 41 HG13 0.26 -0.01 -0.09 -0.04 0.97 1.09 1jrqA1 VAL 41 HG23 0.19 0.04 -0.05 -0.04 0.95 1.10 1jrqA1 LYS 42 H 0.13 0.22 0.25 -0.55 8.42 8.47 1jrqA1 LYS 42 HA 0.21 0.24 0.99 -0.75 4.32 5.00 1jrqA1 LYS 42 HB2 0.08 -0.10 0.18 -0.04 1.87 1.99 1jrqA1 LYS 42 HB3 0.09 0.16 0.17 -0.04 1.79 2.17 1jrqA1 LYS 42 HG2 0.02 0.25 0.07 -0.04 1.46 1.76 1jrqA1 LYS 42 HG3 0.06 -0.17 -0.05 -0.04 1.46 1.26 1jrqA1 LYS 42 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1jrqA1 LYS 42 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 1jrqA1 LYS 42 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1jrqA1 LYS 42 HE3 0.02 -0.06 0.03 -0.04 2.99 2.93 1jrqA1 PRO 43 HA 0.16 0.02 0.41 -0.51 4.44 4.53 1jrqA1 PRO 43 HB2 0.14 0.05 0.03 -0.04 2.28 2.46 1jrqA1 PRO 43 HB3 0.14 -0.07 -0.02 -0.04 2.02 2.03 1jrqA1 PRO 43 HG2 0.30 0.02 0.02 -0.04 2.03 2.33 1jrqA1 PRO 43 HG3 0.40 -0.03 -0.02 -0.04 2.03 2.34 1jrqA1 PRO 43 HD2 0.25 0.22 0.28 -0.04 3.68 4.38 1jrqA1 PRO 43 HD3 0.40 0.17 0.26 -0.04 3.65 4.44 1jrqA1 GLY 44 H 0.08 0.74 0.33 -0.55 8.43 9.03 1jrqA1 GLY 44 HA2 0.05 0.00 0.37 -0.51 4.01 3.92 1jrqA1 GLY 44 HA3 0.06 0.03 0.44 -0.51 4.01 4.03 1jrqA1 ALA 45 H 0.09 0.43 -0.46 -0.55 8.40 7.91 1jrqA1 ALA 45 HA 0.05 0.06 0.61 -0.75 4.34 4.30 1jrqA1 ALA 45 HB3 0.07 -0.01 0.19 -0.04 1.41 1.62 1jrqA1 GLN 46 H 0.04 0.12 0.23 -0.55 8.47 8.31 1jrqA1 GLN 46 HA 0.04 0.15 0.61 -0.75 4.36 4.41 1jrqA1 GLN 46 HB2 0.03 -0.03 0.14 -0.04 2.15 2.24 1jrqA1 GLN 46 HB3 0.03 0.01 0.17 -0.04 2.02 2.19 1jrqA1 GLN 46 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 1jrqA1 GLN 46 HG3 0.03 0.05 0.06 -0.04 2.39 2.48 1jrqA1 GLN 46 HE21 0.01 -0.03 0.03 -0.04 6.97 6.95 1jrqA1 GLN 46 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 1jrqA1 THR 47 H 0.05 0.11 -0.12 -0.55 8.28 7.77 1jrqA1 THR 47 HA 0.03 0.23 1.03 -0.75 4.39 4.93 1jrqA1 THR 47 HB 0.02 0.06 0.10 -0.04 4.32 4.46 1jrqA1 THR 47 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 1jrqA1 ALA 48 H 0.02 0.55 0.38 -0.55 8.40 8.81 1jrqA1 ALA 48 HA 0.06 0.12 0.85 -0.75 4.34 4.62 1jrqA1 ALA 48 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1jrqA1 ILE 49 H 0.04 0.69 0.40 -0.55 8.25 8.83 1jrqA1 ILE 49 HA 0.01 0.32 0.91 -0.75 4.18 4.67 1jrqA1 ILE 49 HB 0.06 -0.07 0.16 -0.04 1.89 2.00 1jrqA1 ILE 49 HG12 0.04 -0.07 -0.34 -0.04 1.49 1.07 1jrqA1 ILE 49 HG13 0.04 -0.01 -0.11 -0.04 1.21 1.09 1jrqA1 ILE 49 HG23 0.04 -0.00 -0.28 -0.04 0.93 0.65 1jrqA1 ILE 49 HD13 0.02 0.03 -0.22 -0.04 0.88 0.67 1jrqA1 VAL 50 H -0.00 0.82 0.20 -0.55 8.24 8.71 1jrqA1 VAL 50 HA -0.03 0.11 0.89 -0.75 4.13 4.35 1jrqA1 VAL 50 HB -0.04 0.06 0.10 -0.04 2.12 2.20 1jrqA1 VAL 50 HG13 -0.07 -0.00 -0.19 -0.04 0.97 0.67 1jrqA1 VAL 50 HG23 -0.14 0.00 -0.17 -0.04 0.95 0.60 1jrqA1 ASN 51 H 0.09 0.67 0.29 -0.55 8.53 9.04 1jrqA1 ASN 51 HA 0.06 0.27 0.48 -0.75 4.76 4.82 1jrqA1 ASN 51 HB2 0.02 0.16 -0.10 -0.04 2.88 2.92 1jrqA1 ASN 51 HB3 0.01 0.14 0.03 -0.04 2.79 2.94 1jrqA1 ASN 51 HD21 0.06 0.35 0.21 -0.04 7.03 7.61 1jrqA1 ASN 51 HD22 0.03 -0.03 0.15 -0.04 7.74 7.84 1jrqA1 GLY 52 H 0.05 0.06 -0.15 -0.55 8.43 7.84 1jrqA1 GLY 52 HA2 0.02 -0.07 0.26 -0.51 4.01 3.70 1jrqA1 GLY 52 HA3 -0.00 0.09 0.47 -0.51 4.01 4.05 1jrqA1 GLN 53 H 0.01 0.49 -0.42 -0.55 8.47 8.01 1jrqA1 GLN 53 HA 0.00 0.19 1.05 -0.75 4.36 4.85 1jrqA1 GLN 53 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 1jrqA1 GLN 53 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1jrqA1 GLN 53 HG2 0.00 0.16 -0.10 -0.04 2.40 2.42 1jrqA1 GLN 53 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1jrqA1 GLN 53 HE21 -0.00 -0.09 0.01 -0.04 6.97 6.85 1jrqA1 GLN 53 HE22 -0.00 0.05 -0.11 -0.04 7.69 7.59 1jrqA1 PRO 54 HA 0.01 0.18 0.57 -0.51 4.44 4.69 1jrqA1 PRO 54 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1jrqA1 PRO 54 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 1jrqA1 PRO 54 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1jrqA1 PRO 54 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1jrqA1 PRO 54 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1jrqA1 PRO 54 HD3 0.00 0.27 0.32 -0.04 3.65 4.21 1jrqA1 LEU 55 H 0.00 0.45 0.36 -0.55 8.37 8.65 1jrqA1 LEU 55 HA -0.01 0.18 0.94 -0.75 4.35 4.71 1jrqA1 LEU 55 HB2 -0.04 0.08 -0.12 -0.04 1.64 1.52 1jrqA1 LEU 55 HB3 -0.03 -0.14 0.02 -0.04 1.64 1.45 1jrqA1 LEU 55 HG -0.03 0.11 -0.40 -0.04 1.64 1.27 1jrqA1 LEU 55 HD13 -0.04 -0.00 0.06 -0.04 0.93 0.91 1jrqA1 LEU 55 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 1jrqA1 ALA 56 H -0.00 0.16 0.13 -0.55 8.40 8.14 1jrqA1 ALA 56 HA 0.01 0.13 0.67 -0.75 4.34 4.40 1jrqA1 ALA 56 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1jrqA1 LEU 57 H 0.03 0.70 0.32 -0.55 8.37 8.88 1jrqA1 LEU 57 HA 0.03 0.10 0.73 -0.75 4.35 4.45 1jrqA1 LEU 57 HB2 0.07 0.09 -0.22 -0.04 1.64 1.54 1jrqA1 LEU 57 HB3 0.10 -0.08 -0.24 -0.04 1.64 1.38 1jrqA1 LEU 57 HG 0.05 0.03 -0.29 -0.04 1.64 1.40 1jrqA1 LEU 57 HD13 0.13 0.03 -0.29 -0.04 0.93 0.76 1jrqA1 LEU 57 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.72 1jrqA1 GLN 58 H 0.04 0.08 0.08 -0.55 8.47 8.13 1jrqA1 GLN 58 HA 0.02 0.13 0.47 -0.75 4.36 4.24 1jrqA1 GLN 58 HB2 0.04 -0.12 0.11 -0.04 2.15 2.14 1jrqA1 GLN 58 HB3 0.03 0.02 0.01 -0.04 2.02 2.03 1jrqA1 GLN 58 HG2 0.01 0.05 -0.01 -0.04 2.40 2.42 1jrqA1 GLN 58 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 1jrqA1 GLN 58 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1jrqA1 GLN 58 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1jrqA1 VAL 59 H 0.07 0.00 -0.04 -0.55 8.24 7.72 1jrqA1 VAL 59 HA 0.04 0.27 0.81 -0.75 4.13 4.49 1jrqA1 VAL 59 HB 0.07 -0.19 0.14 -0.04 2.12 2.09 1jrqA1 VAL 59 HG13 0.04 0.06 -0.10 -0.04 0.97 0.92 1jrqA1 VAL 59 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1jrqA1 PRO 60 HA 0.08 0.12 0.34 -0.51 4.44 4.46 1jrqA1 PRO 60 HB2 0.04 -0.05 -0.13 -0.04 2.28 2.10 1jrqA1 PRO 60 HB3 0.06 0.16 -0.24 -0.04 2.02 1.96 1jrqA1 PRO 60 HG2 0.03 0.01 -0.03 -0.04 2.03 2.00 1jrqA1 PRO 60 HG3 0.04 0.09 -0.09 -0.04 2.03 2.03 1jrqA1 PRO 60 HD2 0.03 0.05 0.13 -0.04 3.68 3.86 1jrqA1 PRO 60 HD3 0.04 0.29 0.03 -0.04 3.65 3.96 1jrqA1 VAL 61 H 0.07 0.17 0.19 -0.55 8.24 8.11 1jrqA1 VAL 61 HA -0.06 0.15 0.61 -0.75 4.13 4.08 1jrqA1 VAL 61 HB 0.08 -0.02 0.06 -0.04 2.12 2.19 1jrqA1 VAL 61 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.69 1jrqA1 VAL 61 HG23 -0.19 0.00 -0.03 -0.04 0.95 0.69 1jrqA1 VAL 62 H 0.05 0.71 0.40 -0.55 8.24 8.85 1jrqA1 VAL 62 HA 0.06 0.15 1.02 -0.75 4.13 4.61 1jrqA1 VAL 62 HB 0.02 0.03 -0.08 -0.04 2.12 2.05 1jrqA1 VAL 62 HG13 0.02 0.07 -0.16 -0.04 0.97 0.86 1jrqA1 VAL 62 HG23 0.10 0.01 0.02 -0.04 0.95 1.04 1jrqA1 MET 63 H 0.06 0.23 0.13 -0.55 8.47 8.35 1jrqA1 MET 63 HA 0.10 0.10 0.62 -0.75 4.52 4.59 1jrqA1 MET 63 HB2 0.04 0.03 0.16 -0.04 2.15 2.35 1jrqA1 MET 63 HB3 0.01 0.03 -0.03 -0.04 2.03 2.00 1jrqA1 MET 63 HG2 0.07 -0.04 -0.09 -0.04 2.63 2.53 1jrqA1 MET 63 HG3 -0.03 0.06 -0.06 -0.04 2.56 2.49 1jrqA1 MET 63 HE3 -0.33 0.01 -0.31 -0.04 2.10 1.43 1jrqA1 LYS 64 H 0.28 0.67 0.18 -0.55 8.42 9.00 1jrqA1 LYS 64 HA -0.01 0.23 0.78 -0.75 4.32 4.57 1jrqA1 LYS 64 HB2 -0.18 0.07 0.03 -0.04 1.87 1.75 1jrqA1 LYS 64 HB3 0.16 -0.36 0.24 -0.04 1.79 1.78 1jrqA1 LYS 64 HG2 -0.14 0.06 0.01 -0.04 1.46 1.35 1jrqA1 LYS 64 HG3 -0.37 0.03 -0.01 -0.04 1.46 1.06 1jrqA1 LYS 64 HD2 -0.08 0.00 0.02 -0.04 1.69 1.59 1jrqA1 LYS 64 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 1jrqA1 LYS 64 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1jrqA1 LYS 64 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1jrqA1 ASP 65 H 0.13 0.17 0.09 -0.55 8.40 8.24 1jrqA1 ASP 65 HA 0.03 0.17 0.56 -0.75 4.63 4.64 1jrqA1 ASP 65 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 1jrqA1 ASP 65 HB3 0.09 -0.02 0.19 -0.04 2.70 2.92 1jrqA1 ASN 66 H 0.02 0.61 -0.31 -0.55 8.53 8.30 1jrqA1 ASN 66 HA -0.05 0.03 0.19 -0.75 4.76 4.18 1jrqA1 ASN 66 HB2 -0.00 0.01 -0.44 -0.04 2.88 2.41 1jrqA1 ASN 66 HB3 -0.03 0.02 0.19 -0.04 2.79 2.93 1jrqA1 ASN 66 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1jrqA1 ASN 66 HD22 -0.03 0.00 0.06 -0.04 7.74 7.73 1jrqA1 LYS 67 H 0.07 0.02 -0.56 -0.55 8.42 7.41 1jrqA1 LYS 67 HA -0.11 0.16 0.80 -0.75 4.32 4.41 1jrqA1 LYS 67 HB2 0.17 -0.09 -0.04 -0.04 1.87 1.86 1jrqA1 LYS 67 HB3 -0.19 -0.02 0.05 -0.04 1.79 1.58 1jrqA1 LYS 67 HG2 -0.05 0.04 -0.08 -0.04 1.46 1.33 1jrqA1 LYS 67 HG3 0.02 0.25 -0.41 -0.04 1.46 1.28 1jrqA1 LYS 67 HD2 0.11 -0.07 -0.03 -0.04 1.69 1.66 1jrqA1 LYS 67 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1jrqA1 LYS 67 HE2 0.10 -0.08 0.03 -0.04 2.99 2.99 1jrqA1 LYS 67 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1jrqA1 ALA 68 H -0.20 0.10 0.13 -0.55 8.40 7.89 1jrqA1 ALA 68 HA 0.04 0.27 0.80 -0.75 4.34 4.70 1jrqA1 ALA 68 HB3 -0.19 -0.00 0.00 -0.04 1.41 1.18 1jrqA1 TRP 69 H 0.13 0.62 0.41 -0.55 7.97 8.58 1jrqA1 TRP 69 HA -0.14 0.15 1.02 -0.75 4.62 4.90 1jrqA1 TRP 69 HB2 -0.07 0.03 0.09 -0.04 3.23 3.23 1jrqA1 TRP 69 HB3 -0.08 0.01 -0.02 -0.04 3.23 3.10 1jrqA1 TRP 69 HD1 -0.07 0.11 -0.14 -0.04 7.22 7.08 1jrqA1 TRP 69 HE1 -0.05 -0.11 -0.10 -0.04 10.20 9.90 1jrqA1 TRP 69 HE3 -0.05 -0.02 -0.38 -0.04 7.59 7.09 1jrqA1 TRP 69 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1jrqA1 TRP 69 HZ3 -0.03 0.10 -0.16 -0.04 7.13 7.00 1jrqA1 TRP 69 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 1jrqA1 VAL 70 H -0.01 0.63 0.33 -0.55 8.24 8.65 1jrqA1 VAL 70 HA -0.11 0.20 0.87 -0.75 4.13 4.34 1jrqA1 VAL 70 HB -0.52 -0.04 0.09 -0.04 2.12 1.61 1jrqA1 VAL 70 HG13 -0.84 -0.02 -0.22 -0.04 0.97 -0.15 1jrqA1 VAL 70 HG23 -0.17 0.07 -0.14 -0.04 0.95 0.67 1jrqA1 SER 71 H 0.06 0.18 0.14 -0.55 8.46 8.29 1jrqA1 SER 71 HA 0.07 0.23 0.43 -0.75 4.49 4.46 1jrqA1 SER 71 HB2 0.06 0.07 0.14 -0.04 3.95 4.18 1jrqA1 SER 71 HB3 0.07 0.13 0.14 -0.04 3.93 4.24 1jrqA1 ASP 72 H 0.05 0.26 0.14 -0.55 8.40 8.31 1jrqA1 ASP 72 HA 0.04 0.14 0.44 -0.75 4.63 4.50 1jrqA1 ASP 72 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 1jrqA1 ASP 72 HB3 0.04 0.14 0.06 -0.04 2.70 2.90 1jrqA1 THR 73 H 0.07 -0.03 -0.55 -0.55 8.28 7.22 1jrqA1 THR 73 HA 0.02 0.24 0.77 -0.75 4.39 4.66 1jrqA1 THR 73 HB 0.02 0.06 -0.06 -0.04 4.32 4.30 1jrqA1 THR 73 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.11 1jrqA1 PHE 74 H 0.18 0.40 -0.33 -0.55 8.34 8.04 1jrqA1 PHE 74 HA -0.01 0.05 0.29 -0.75 4.62 4.20 1jrqA1 PHE 74 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 1jrqA1 PHE 74 HB3 -0.03 0.01 0.02 -0.04 3.06 3.03 1jrqA1 PHE 74 HD2 0.00 0.00 -0.11 -0.04 7.28 7.14 1jrqA1 PHE 74 HE2 0.04 0.04 -0.13 -0.04 7.38 7.29 1jrqA1 PHE 74 HZ -0.02 0.03 -0.14 -0.04 7.32 7.15 1jrqA1 ILE 75 H 0.10 0.19 -0.18 -0.55 8.25 7.82 1jrqA1 ILE 75 HA -0.01 0.02 0.31 -0.75 4.18 3.75 1jrqA1 ILE 75 HB -0.21 0.02 0.00 -0.04 1.89 1.66 1jrqA1 ILE 75 HG12 -0.37 0.01 -0.04 -0.04 1.49 1.05 1jrqA1 ILE 75 HG13 0.05 -0.09 -0.05 -0.04 1.21 1.08 1jrqA1 ILE 75 HG23 -1.00 0.03 -0.17 -0.04 0.93 -0.25 1jrqA1 ILE 75 HD13 -0.27 0.02 -0.14 -0.04 0.88 0.45 1jrqA1 ASN 76 H -0.08 0.10 -0.32 -0.55 8.53 7.68 1jrqA1 ASN 76 HA -0.05 0.05 0.33 -0.75 4.76 4.34 1jrqA1 ASN 76 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.83 1jrqA1 ASN 76 HB3 -0.03 0.05 0.06 -0.04 2.79 2.83 1jrqA1 ASN 76 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1jrqA1 ASN 76 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1jrqA1 ASP 77 H -0.08 0.54 -0.10 -0.55 8.40 8.22 1jrqA1 ASP 77 HA -0.06 0.08 0.32 -0.75 4.63 4.21 1jrqA1 ASP 77 HB2 -0.12 -0.01 0.07 -0.04 2.71 2.60 1jrqA1 ASP 77 HB3 -0.07 -0.01 -0.02 -0.04 2.70 2.57 1jrqA1 VAL 78 H -0.32 0.59 -0.15 -0.55 8.24 7.82 1jrqA1 VAL 78 HA -0.26 0.14 0.69 -0.75 4.13 3.95 1jrqA1 VAL 78 HB -0.75 -0.02 0.06 -0.04 2.12 1.37 1jrqA1 VAL 78 HG13 -0.61 -0.01 -0.21 -0.04 0.97 0.10 1jrqA1 VAL 78 HG23 -0.83 0.00 -0.09 -0.04 0.95 -0.01 1jrqA1 PHE 79 H -0.04 0.41 0.15 -0.55 8.34 8.31 1jrqA1 PHE 79 HA -0.01 0.01 0.50 -0.75 4.62 4.37 1jrqA1 PHE 79 HB2 -0.18 0.16 0.10 -0.04 3.15 3.19 1jrqA1 PHE 79 HB3 0.15 -0.00 0.05 -0.04 3.06 3.21 1jrqA1 PHE 79 HD2 -0.06 0.02 0.05 -0.04 7.28 7.25 1jrqA1 PHE 79 HE2 0.09 -0.02 -0.15 -0.04 7.38 7.27 1jrqA1 PHE 79 HZ 0.12 -0.04 -0.21 -0.04 7.32 7.15 1jrqA1 GLN 80 H 0.01 0.41 -0.36 -0.55 8.47 7.98 1jrqA1 GLN 80 HA 0.06 0.14 0.85 -0.75 4.36 4.66 1jrqA1 GLN 80 HB2 0.00 0.28 0.15 -0.04 2.15 2.55 1jrqA1 GLN 80 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 1jrqA1 GLN 80 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 1jrqA1 GLN 80 HG3 0.07 0.04 -0.06 -0.04 2.39 2.40 1jrqA1 GLN 80 HE21 -0.10 -0.07 -0.22 -0.04 6.97 6.54 1jrqA1 GLN 80 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 1jrqA1 SER 81 H -0.04 0.31 -0.44 -0.55 8.46 7.75 1jrqA1 SER 81 HA -0.03 0.10 0.45 -0.75 4.49 4.26 1jrqA1 SER 81 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.91 1jrqA1 SER 81 HB3 -0.08 0.37 0.31 -0.04 3.93 4.49 1jrqA1 GLY 82 H 0.01 0.06 -0.22 -0.55 8.43 7.73 1jrqA1 GLY 82 HA2 0.03 0.07 0.22 -0.51 4.01 3.82 1jrqA1 GLY 82 HA3 0.01 0.20 0.76 -0.51 4.01 4.47 1jrqA1 LEU 83 H -0.01 0.05 -0.18 -0.55 8.37 7.69 1jrqA1 LEU 83 HA 0.00 0.14 0.41 -0.75 4.35 4.15 1jrqA1 LEU 83 HB2 -0.03 -0.07 0.00 -0.04 1.64 1.50 1jrqA1 LEU 83 HB3 -0.01 0.14 0.07 -0.04 1.64 1.79 1jrqA1 LEU 83 HG -0.02 -0.05 -0.08 -0.04 1.64 1.45 1jrqA1 LEU 83 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.77 1jrqA1 LEU 83 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1jrqA1 ASP 84 H 0.03 -0.01 -0.26 -0.55 8.40 7.61 1jrqA1 ASP 84 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1jrqA1 ASP 84 HB2 0.07 -0.03 0.04 -0.04 2.71 2.75 1jrqA1 ASP 84 HB3 0.10 0.06 0.17 -0.04 2.70 2.99 1jrqA1 GLN 85 H 0.02 0.28 0.10 -0.55 8.47 8.32 1jrqA1 GLN 85 HA 0.05 0.23 0.61 -0.75 4.36 4.49 1jrqA1 GLN 85 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1jrqA1 GLN 85 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1jrqA1 GLN 85 HG2 0.02 0.12 -0.13 -0.04 2.40 2.37 1jrqA1 GLN 85 HG3 0.01 0.15 -0.05 -0.04 2.39 2.46 1jrqA1 GLN 85 HE21 0.00 -0.07 0.02 -0.04 6.97 6.88 1jrqA1 GLN 85 HE22 0.00 0.08 0.04 -0.04 7.69 7.77 1jrqA1 THR 86 H 0.04 0.00 -0.28 -0.55 8.28 7.49 1jrqA1 THR 86 HA -0.12 0.20 0.49 -0.75 4.39 4.20 1jrqA1 THR 86 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 1jrqA1 THR 86 HG23 -0.32 0.01 -0.01 -0.04 1.22 0.85 1jrqA1 PHE 87 H 0.25 0.11 -0.11 -0.55 8.34 8.05 1jrqA1 PHE 87 HA 0.04 0.29 1.05 -0.75 4.62 5.24 1jrqA1 PHE 87 HB2 0.04 -0.04 0.10 -0.04 3.15 3.21 1jrqA1 PHE 87 HB3 0.03 0.03 0.06 -0.04 3.06 3.14 1jrqA1 PHE 87 HD2 0.04 0.02 0.03 -0.04 7.28 7.33 1jrqA1 PHE 87 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.34 1jrqA1 PHE 87 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 1jrqA1 GLN 88 H 0.12 0.63 0.33 -0.55 8.47 9.00 1jrqA1 GLN 88 HA 0.08 0.19 0.94 -0.75 4.36 4.81 1jrqA1 GLN 88 HB2 0.04 -0.06 -0.06 -0.04 2.15 2.03 1jrqA1 GLN 88 HB3 0.04 -0.00 0.04 -0.04 2.02 2.05 1jrqA1 GLN 88 HG2 0.03 0.05 -0.30 -0.04 2.40 2.13 1jrqA1 GLN 88 HG3 0.01 -0.04 -0.09 -0.04 2.39 2.24 1jrqA1 GLN 88 HE21 0.03 -0.08 0.01 -0.04 6.97 6.89 1jrqA1 GLN 88 HE22 0.03 0.51 -0.18 -0.04 7.69 8.00 1jrqA1 VAL 89 H 0.05 0.14 0.14 -0.55 8.24 8.01 1jrqA1 VAL 89 HA 0.06 0.06 0.50 -0.75 4.13 3.99 1jrqA1 VAL 89 HB 0.03 0.01 -0.02 -0.04 2.12 2.11 1jrqA1 VAL 89 HG13 0.04 0.02 0.04 -0.04 0.97 1.02 1jrqA1 VAL 89 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 1jrqA1 GLU 90 H 0.05 0.15 0.12 -0.55 8.60 8.37 1jrqA1 GLU 90 HA 0.06 0.19 0.76 -0.75 4.29 4.54 1jrqA1 GLU 90 HB2 0.07 -0.01 -0.20 -0.04 2.09 1.91 1jrqA1 GLU 90 HB3 0.06 -0.02 0.15 -0.04 1.99 2.14 1jrqA1 GLU 90 HG2 0.09 -0.03 -0.58 -0.04 2.34 1.78 1jrqA1 GLU 90 HG3 0.11 0.11 -0.14 -0.04 2.34 2.39 1jrqA1 LYS 91 H 0.05 0.24 0.02 -0.55 8.42 8.17 1jrqA1 LYS 91 HA 0.04 0.10 0.54 -0.75 4.32 4.24 1jrqA1 LYS 91 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 1jrqA1 LYS 91 HB3 0.03 0.02 0.02 -0.04 1.79 1.81 1jrqA1 LYS 91 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 1jrqA1 LYS 91 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 1jrqA1 LYS 91 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1jrqA1 LYS 91 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1jrqA1 LYS 91 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1jrqA1 LYS 91 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1jrqA1 ARG 92 H 0.09 0.09 -0.17 -0.55 8.46 7.91 1jrqA1 ARG 92 HA 0.10 0.21 0.82 -0.75 4.34 4.72 1jrqA1 ARG 92 HB2 0.12 -0.04 0.10 -0.04 1.90 2.04 1jrqA1 ARG 92 HB3 0.22 0.07 -0.00 -0.04 1.80 2.04 1jrqA1 ARG 92 HG2 0.07 0.06 -0.06 -0.04 1.67 1.69 1jrqA1 ARG 92 HG3 0.05 -0.10 -0.25 -0.04 1.67 1.32 1jrqA1 ARG 92 HD2 0.03 0.06 -0.02 -0.04 3.22 3.25 1jrqA1 ARG 92 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1jrqA1 PRO 93 HA 0.10 -0.06 0.37 -0.51 4.44 4.34 1jrqA1 PRO 93 HB2 -0.01 0.09 -0.10 -0.04 2.28 2.22 1jrqA1 PRO 93 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1jrqA1 PRO 93 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1jrqA1 PRO 93 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1jrqA1 PRO 93 HD2 0.07 0.12 0.18 -0.04 3.68 4.01 1jrqA1 PRO 93 HD3 0.05 0.23 -0.16 -0.04 3.65 3.73 1jrqA1 HIS 94 H 0.15 0.02 0.21 -0.55 8.41 8.24 1jrqA1 HIS 94 HA -0.84 0.18 0.45 -0.75 4.63 3.68 1jrqA1 HIS 94 HB2 0.09 0.08 0.16 -0.04 3.26 3.55 1jrqA1 HIS 94 HB3 -0.04 -0.11 0.12 -0.04 3.20 3.12 1jrqA1 HIS 94 HD2 0.17 0.07 -0.02 -0.04 6.97 7.14 1jrqA1 HIS 94 HE1 -0.44 0.02 -0.08 -0.04 7.75 7.20 1jrqA1 PRO 95 HA -0.22 0.13 0.40 -0.51 4.44 4.24 1jrqA1 PRO 95 HB2 -0.19 0.01 0.01 -0.04 2.28 2.06 1jrqA1 PRO 95 HB3 -0.27 0.02 0.13 -0.04 2.02 1.86 1jrqA1 PRO 95 HG2 -0.49 -0.00 0.04 -0.04 2.03 1.54 1jrqA1 PRO 95 HG3 -0.51 0.07 0.09 -0.04 2.03 1.64 1jrqA1 PRO 95 HD2 -1.75 0.07 0.22 -0.04 3.68 2.18 1jrqA1 PRO 95 HD3 -2.09 0.24 0.21 -0.04 3.65 1.97 1jrqA1 LEU 96 H 0.34 0.02 -0.49 -0.55 8.37 7.70 1jrqA1 LEU 96 HA -0.12 0.25 0.81 -0.75 4.35 4.53 1jrqA1 LEU 96 HB2 -0.78 -0.03 -0.08 -0.04 1.64 0.71 1jrqA1 LEU 96 HB3 -0.27 0.01 0.04 -0.04 1.64 1.38 1jrqA1 LEU 96 HG -0.10 -0.07 -0.17 -0.04 1.64 1.26 1jrqA1 LEU 96 HD13 -0.37 -0.00 -0.06 -0.04 0.93 0.46 1jrqA1 LEU 96 HD23 -0.10 0.04 -0.11 -0.04 0.89 0.67 1jrqA1 ASN 97 H -0.04 0.42 -0.31 -0.55 8.53 8.05 1jrqA1 ASN 97 HA 0.16 -0.06 0.36 -0.75 4.76 4.46 1jrqA1 ASN 97 HB2 0.00 0.10 0.07 -0.04 2.88 3.02 1jrqA1 ASN 97 HB3 0.02 0.04 -0.00 -0.04 2.79 2.81 1jrqA1 ASN 97 HD21 0.08 -0.13 0.13 -0.04 7.03 7.08 1jrqA1 ASN 97 HD22 0.04 0.04 0.05 -0.04 7.74 7.83 1jrqA1 ALA 98 H 0.01 0.01 0.22 -0.55 8.40 8.08 1jrqA1 ALA 98 HA -0.03 0.07 0.46 -0.75 4.34 4.10 1jrqA1 ALA 98 HB3 -0.04 -0.01 0.22 -0.04 1.41 1.54 1jrqA1 LEU 99 H -0.02 0.02 0.20 -0.55 8.37 8.02 1jrqA1 LEU 99 HA -0.02 0.03 0.37 -0.75 4.35 3.98 1jrqA1 LEU 99 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 1jrqA1 LEU 99 HB3 -0.02 -0.03 -0.12 -0.04 1.64 1.43 1jrqA1 LEU 99 HG -0.02 -0.10 0.05 -0.04 1.64 1.53 1jrqA1 LEU 99 HD13 -0.01 0.05 -0.35 -0.04 0.93 0.58 1jrqA1 LEU 99 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 1jrqA1 THR 100 H -0.02 0.03 0.16 -0.55 8.28 7.91 1jrqA1 THR 100 HA -0.02 0.23 0.48 -0.75 4.39 4.33 1jrqA1 THR 100 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 1jrqA1 THR 100 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 1jrqA1 ALA 101 H -0.02 0.20 0.13 -0.55 8.40 8.17 1jrqA1 ALA 101 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1jrqA1 ALA 101 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1jrqA1 ASP 102 H -0.02 0.09 -0.10 -0.55 8.40 7.83 1jrqA1 ASP 102 HA -0.02 0.13 0.39 -0.75 4.63 4.38 1jrqA1 ASP 102 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 1jrqA1 ASP 102 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 1jrqA1 GLU 103 H -0.02 0.03 -0.34 -0.55 8.60 7.72 1jrqA1 GLU 103 HA -0.02 0.10 0.38 -0.75 4.29 3.99 1jrqA1 GLU 103 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 1jrqA1 GLU 103 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 1jrqA1 GLU 103 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 1jrqA1 GLU 103 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 1jrqA1 ILE 104 H -0.04 0.47 -0.34 -0.55 8.25 7.79 1jrqA1 ILE 104 HA -0.06 0.01 0.34 -0.75 4.18 3.71 1jrqA1 ILE 104 HB -0.05 0.11 0.09 -0.04 1.89 2.00 1jrqA1 ILE 104 HG12 -0.05 -0.03 -0.10 -0.04 1.49 1.27 1jrqA1 ILE 104 HG13 -0.03 -0.03 -0.19 -0.04 1.21 0.92 1jrqA1 ILE 104 HG23 -0.10 0.00 -0.26 -0.04 0.93 0.54 1jrqA1 ILE 104 HD13 -0.03 -0.01 -0.39 -0.04 0.88 0.41 1jrqA1 LYS 105 H -0.05 0.43 -0.14 -0.55 8.42 8.11 1jrqA1 LYS 105 HA -0.09 0.14 0.49 -0.75 4.32 4.10 1jrqA1 LYS 105 HB2 -0.04 0.04 0.17 -0.04 1.87 2.00 1jrqA1 LYS 105 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.69 1jrqA1 LYS 105 HG2 -0.06 0.03 0.08 -0.04 1.46 1.47 1jrqA1 LYS 105 HG3 -0.05 0.06 0.10 -0.04 1.46 1.53 1jrqA1 LYS 105 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 1jrqA1 LYS 105 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1jrqA1 LYS 105 HE2 -0.03 -0.02 -0.22 -0.04 2.99 2.68 1jrqA1 LYS 105 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1jrqA1 GLN 106 H -0.04 0.49 -0.22 -0.55 8.47 8.16 1jrqA1 GLN 106 HA -0.02 0.04 0.43 -0.75 4.36 4.05 1jrqA1 GLN 106 HB2 -0.02 0.09 0.10 -0.04 2.15 2.29 1jrqA1 GLN 106 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1jrqA1 GLN 106 HG2 -0.00 -0.05 -0.10 -0.04 2.40 2.20 1jrqA1 GLN 106 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.36 1jrqA1 GLN 106 HE21 0.00 0.96 0.31 -0.04 6.97 8.21 1jrqA1 GLN 106 HE22 0.00 -0.11 0.01 -0.04 7.69 7.55 1jrqA1 ALA 107 H -0.03 0.69 -0.15 -0.55 8.40 8.36 1jrqA1 ALA 107 HA 0.01 -0.03 0.28 -0.75 4.34 3.84 1jrqA1 ALA 107 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1jrqA1 VAL 108 H -0.09 0.45 -0.39 -0.55 8.24 7.67 1jrqA1 VAL 108 HA -0.05 -0.02 0.35 -0.75 4.13 3.66 1jrqA1 VAL 108 HB -0.15 0.11 0.16 -0.04 2.12 2.20 1jrqA1 VAL 108 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.67 1jrqA1 VAL 108 HG23 -0.50 0.11 0.08 -0.04 0.95 0.61 1jrqA1 GLU 109 H -0.05 0.52 -0.17 -0.55 8.60 8.36 1jrqA1 GLU 109 HA -0.06 0.02 0.35 -0.75 4.29 3.85 1jrqA1 GLU 109 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1jrqA1 GLU 109 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1jrqA1 GLU 109 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1jrqA1 GLU 109 HG3 -0.05 0.35 0.12 -0.04 2.34 2.72 1jrqA1 ILE 110 H 0.01 0.53 -0.25 -0.55 8.25 7.99 1jrqA1 ILE 110 HA 0.03 0.04 0.33 -0.75 4.18 3.83 1jrqA1 ILE 110 HB 0.06 0.09 0.02 -0.04 1.89 2.02 1jrqA1 ILE 110 HG12 0.03 0.09 -0.19 -0.04 1.49 1.38 1jrqA1 ILE 110 HG13 0.01 0.14 -0.03 -0.04 1.21 1.29 1jrqA1 ILE 110 HG23 0.08 -0.02 -0.36 -0.04 0.93 0.59 1jrqA1 ILE 110 HD13 0.02 -0.04 -0.25 -0.04 0.88 0.57 1jrqA1 VAL 111 H 0.12 0.50 -0.15 -0.55 8.24 8.17 1jrqA1 VAL 111 HA 0.37 -0.02 0.39 -0.75 4.13 4.12 1jrqA1 VAL 111 HB 0.63 -0.06 -0.02 -0.04 2.12 2.63 1jrqA1 VAL 111 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.08 1jrqA1 VAL 111 HG23 0.39 0.05 -0.06 -0.04 0.95 1.30 1jrqA1 LYS 112 H -0.05 0.51 -0.28 -0.55 8.42 8.04 1jrqA1 LYS 112 HA -0.79 0.02 0.43 -0.75 4.32 3.22 1jrqA1 LYS 112 HB2 -0.19 0.07 0.11 -0.04 1.87 1.82 1jrqA1 LYS 112 HB3 -0.29 -0.06 0.00 -0.04 1.79 1.40 1jrqA1 LYS 112 HG2 -1.40 -0.04 -0.04 -0.04 1.46 -0.06 1jrqA1 LYS 112 HG3 -0.34 0.13 -0.02 -0.04 1.46 1.19 1jrqA1 LYS 112 HD2 -0.13 -0.04 -0.14 -0.04 1.69 1.34 1jrqA1 LYS 112 HD3 -0.18 -0.04 -0.05 -0.04 1.68 1.36 1jrqA1 LYS 112 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1jrqA1 LYS 112 HE3 0.13 0.00 -0.08 -0.04 2.99 3.00 1jrqA1 ALA 113 H -0.01 0.38 -0.39 -0.55 8.40 7.84 1jrqA1 ALA 113 HA -0.02 0.03 0.48 -0.75 4.34 4.07 1jrqA1 ALA 113 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1jrqA1 SER 114 H 0.07 0.32 -0.44 -0.55 8.46 7.86 1jrqA1 SER 114 HA -0.06 0.06 0.61 -0.75 4.49 4.35 1jrqA1 SER 114 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 1jrqA1 SER 114 HB3 0.01 0.27 0.16 -0.04 3.93 4.33 1jrqA1 ALA 115 H -0.13 0.11 0.18 -0.55 8.40 8.01 1jrqA1 ALA 115 HA -0.05 0.19 0.43 -0.75 4.34 4.16 1jrqA1 ALA 115 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.38 1jrqA1 ASP 116 H -0.45 -0.02 -0.43 -0.55 8.40 6.95 1jrqA1 ASP 116 HA -0.25 0.15 0.60 -0.75 4.63 4.38 1jrqA1 ASP 116 HB2 -1.98 -0.00 -0.04 -0.04 2.71 0.64 1jrqA1 ASP 116 HB3 -0.78 -0.01 0.01 -0.04 2.70 1.87 1jrqA1 PHE 117 H -0.01 0.32 -0.34 -0.55 8.34 7.76 1jrqA1 PHE 117 HA 0.37 -0.08 0.38 -0.75 4.62 4.54 1jrqA1 PHE 117 HB2 0.20 0.20 0.12 -0.04 3.15 3.63 1jrqA1 PHE 117 HB3 0.08 0.13 0.08 -0.04 3.06 3.31 1jrqA1 PHE 117 HD2 0.23 -0.04 -0.38 -0.04 7.28 7.05 1jrqA1 PHE 117 HE2 0.08 -0.02 -0.16 -0.04 7.38 7.24 1jrqA1 PHE 117 HZ 0.06 0.07 -0.12 -0.04 7.32 7.29 1jrqA1 LYS 118 H -0.35 0.05 0.17 -0.55 8.42 7.73 1jrqA1 LYS 118 HA 0.02 0.23 0.72 -0.75 4.32 4.54 1jrqA1 LYS 118 HB2 -0.14 -0.12 0.07 -0.04 1.87 1.64 1jrqA1 LYS 118 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 1jrqA1 LYS 118 HG2 -0.02 0.17 0.03 -0.04 1.46 1.59 1jrqA1 LYS 118 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.32 1jrqA1 LYS 118 HD2 -0.01 0.08 -0.07 -0.04 1.69 1.65 1jrqA1 LYS 118 HD3 -0.02 0.09 -0.10 -0.04 1.68 1.60 1jrqA1 LYS 118 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1jrqA1 LYS 118 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1jrqA1 PRO 119 HA 0.16 0.12 0.37 -0.51 4.44 4.58 1jrqA1 PRO 119 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 1jrqA1 PRO 119 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1jrqA1 PRO 119 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1jrqA1 PRO 119 HG3 0.06 0.08 0.11 -0.04 2.03 2.24 1jrqA1 PRO 119 HD2 0.01 0.05 0.20 -0.04 3.68 3.91 1jrqA1 PRO 119 HD3 0.06 0.30 0.25 -0.04 3.65 4.22 1jrqA1 ASN 120 H 0.00 0.04 -0.16 -0.55 8.53 7.87 1jrqA1 ASN 120 HA 0.08 0.35 1.09 -0.75 4.76 5.52 1jrqA1 ASN 120 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 1jrqA1 ASN 120 HB3 0.04 -0.00 0.18 -0.04 2.79 2.97 1jrqA1 ASN 120 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.96 1jrqA1 ASN 120 HD22 0.06 0.04 0.02 -0.04 7.74 7.82 1jrqA1 THR 121 H -0.11 0.46 -0.21 -0.55 8.28 7.87 1jrqA1 THR 121 HA -0.19 -0.00 0.54 -0.75 4.39 3.99 1jrqA1 THR 121 HB -0.90 0.07 0.02 -0.04 4.32 3.47 1jrqA1 THR 121 HG23 -0.56 -0.01 -0.26 -0.04 1.22 0.36 1jrqA1 ARG 122 H -0.17 0.59 0.42 -0.55 8.46 8.76 1jrqA1 ARG 122 HA 0.02 0.24 0.90 -0.75 4.34 4.75 1jrqA1 ARG 122 HB2 0.04 -0.03 0.16 -0.04 1.90 2.03 1jrqA1 ARG 122 HB3 0.23 -0.01 0.15 -0.04 1.80 2.14 1jrqA1 ARG 122 HG2 0.24 -0.00 -0.00 -0.04 1.67 1.86 1jrqA1 ARG 122 HG3 0.08 0.20 -0.11 -0.04 1.67 1.80 1jrqA1 ARG 122 HD2 0.25 -0.12 0.01 -0.04 3.22 3.31 1jrqA1 ARG 122 HD3 0.20 -0.04 0.00 -0.04 3.22 3.34 1jrqA1 PHE 123 H 0.34 0.76 0.26 -0.55 8.34 9.15 1jrqA1 PHE 123 HA 0.04 0.20 1.14 -0.75 4.62 5.24 1jrqA1 PHE 123 HB2 0.05 -0.03 0.00 -0.04 3.15 3.14 1jrqA1 PHE 123 HB3 0.04 -0.02 -0.13 -0.04 3.06 2.91 1jrqA1 PHE 123 HD2 0.05 0.00 -0.28 -0.04 7.28 7.01 1jrqA1 PHE 123 HE2 0.16 0.05 -0.20 -0.04 7.38 7.35 1jrqA1 PHE 123 HZ 0.23 0.04 -0.15 -0.04 7.32 7.40 1jrqA1 THR 124 H 0.07 0.29 0.12 -0.55 8.28 8.21 1jrqA1 THR 124 HA 0.11 0.06 0.43 -0.75 4.39 4.23 1jrqA1 THR 124 HB 0.05 0.01 0.01 -0.04 4.32 4.35 1jrqA1 THR 124 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1jrqA1 GLU 125 H 0.12 0.37 0.03 -0.55 8.60 8.57 1jrqA1 GLU 125 HA 0.08 0.14 0.54 -0.75 4.29 4.29 1jrqA1 GLU 125 HB2 0.03 0.09 -0.30 -0.04 2.09 1.87 1jrqA1 GLU 125 HB3 0.05 -0.05 -0.03 -0.04 1.99 1.92 1jrqA1 GLU 125 HG2 0.04 -0.01 -0.25 -0.04 2.34 2.07 1jrqA1 GLU 125 HG3 0.03 -0.03 0.05 -0.04 2.34 2.36 1jrqA1 ILE 126 H 0.05 0.24 0.08 -0.55 8.25 8.06 1jrqA1 ILE 126 HA 0.05 0.33 1.02 -0.75 4.18 4.82 1jrqA1 ILE 126 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 1jrqA1 ILE 126 HG12 0.10 0.03 -0.10 -0.04 1.49 1.49 1jrqA1 ILE 126 HG13 0.09 -0.09 -0.43 -0.04 1.21 0.75 1jrqA1 ILE 126 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 1jrqA1 ILE 126 HD13 -0.41 0.01 -0.09 -0.04 0.88 0.35 1jrqA1 SER 127 H 0.02 0.54 0.27 -0.55 8.46 8.74 1jrqA1 SER 127 HA -0.00 0.14 0.97 -0.75 4.49 4.84 1jrqA1 SER 127 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 1jrqA1 SER 127 HB3 -0.00 0.04 0.16 -0.04 3.93 4.08 1jrqA1 LEU 128 H -0.02 0.09 0.22 -0.55 8.37 8.12 1jrqA1 LEU 128 HA -0.01 0.12 0.54 -0.75 4.35 4.25 1jrqA1 LEU 128 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.65 1jrqA1 LEU 128 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.65 1jrqA1 LEU 128 HG -0.03 -0.04 -0.74 -0.04 1.64 0.79 1jrqA1 LEU 128 HD13 -0.03 0.06 0.03 -0.04 0.93 0.95 1jrqA1 LEU 128 HD23 -0.06 0.08 -0.11 -0.04 0.89 0.77 1jrqA1 LEU 129 H -0.01 0.58 0.13 -0.55 8.37 8.52 1jrqA1 LEU 129 HA -0.00 0.13 0.65 -0.75 4.35 4.37 1jrqA1 LEU 129 HB2 0.01 -0.04 -0.13 -0.04 1.64 1.43 1jrqA1 LEU 129 HB3 0.01 -0.11 -0.17 -0.04 1.64 1.32 1jrqA1 LEU 129 HG 0.01 0.00 -0.17 -0.04 1.64 1.43 1jrqA1 LEU 129 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 1jrqA1 LEU 129 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1jrqA1 PRO 130 HA -0.03 0.13 0.46 -0.51 4.44 4.50 1jrqA1 PRO 130 HB2 0.01 0.12 -0.11 -0.04 2.28 2.26 1jrqA1 PRO 130 HB3 -0.04 0.00 0.01 -0.04 2.02 1.95 1jrqA1 PRO 130 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1jrqA1 PRO 130 HG3 -0.01 0.01 0.01 -0.04 2.03 2.01 1jrqA1 PRO 130 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 1jrqA1 PRO 130 HD3 -0.02 0.34 -0.06 -0.04 3.65 3.87 1jrqA1 PRO 131 HA 0.00 0.05 0.34 -0.51 4.44 4.33 1jrqA1 PRO 131 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 1jrqA1 PRO 131 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.01 1jrqA1 PRO 131 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 1jrqA1 PRO 131 HG3 -0.03 0.09 0.05 -0.04 2.03 2.09 1jrqA1 PRO 131 HD2 -0.05 0.07 0.07 -0.04 3.68 3.73 1jrqA1 PRO 131 HD3 -0.04 0.23 0.23 -0.04 3.65 4.02 1jrqA1 ASP 132 H 0.02 0.06 0.12 -0.55 8.40 8.05 1jrqA1 ASP 132 HA 0.05 0.17 0.42 -0.75 4.63 4.52 1jrqA1 ASP 132 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 1jrqA1 ASP 132 HB3 0.03 0.11 0.12 -0.04 2.70 2.93 1jrqA1 LYS 133 H 0.01 0.19 0.15 -0.55 8.42 8.21 1jrqA1 LYS 133 HA -0.26 0.13 0.36 -0.75 4.32 3.80 1jrqA1 LYS 133 HB2 -0.47 0.10 0.10 -0.04 1.87 1.55 1jrqA1 LYS 133 HB3 -0.24 -0.05 0.13 -0.04 1.79 1.59 1jrqA1 LYS 133 HG2 -0.36 -0.02 -0.24 -0.04 1.46 0.80 1jrqA1 LYS 133 HG3 -1.66 0.00 -0.02 -0.04 1.46 -0.27 1jrqA1 LYS 133 HD2 -1.26 0.04 -0.03 -0.04 1.69 0.40 1jrqA1 LYS 133 HD3 -0.93 -0.01 -0.04 -0.04 1.68 0.67 1jrqA1 LYS 133 HE2 -0.21 -0.03 -0.06 -0.04 2.99 2.65 1jrqA1 LYS 133 HE3 -0.28 -0.03 -0.05 -0.04 2.99 2.60 1jrqA1 GLU 134 H -0.03 0.10 -0.13 -0.55 8.60 7.99 1jrqA1 GLU 134 HA 0.09 0.09 0.36 -0.75 4.29 4.07 1jrqA1 GLU 134 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1jrqA1 GLU 134 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1jrqA1 GLU 134 HG2 0.05 0.02 -0.20 -0.04 2.34 2.17 1jrqA1 GLU 134 HG3 0.04 0.01 0.01 -0.04 2.34 2.37 1jrqA1 ALA 135 H 0.03 0.09 -0.31 -0.55 8.40 7.66 1jrqA1 ALA 135 HA 0.07 0.08 0.39 -0.75 4.34 4.13 1jrqA1 ALA 135 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1jrqA1 VAL 136 H 0.03 0.40 -0.24 -0.55 8.24 7.88 1jrqA1 VAL 136 HA -0.03 0.05 0.45 -0.75 4.13 3.84 1jrqA1 VAL 136 HB 0.11 0.04 0.07 -0.04 2.12 2.30 1jrqA1 VAL 136 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1jrqA1 VAL 136 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 1jrqA1 TRP 137 H 0.17 0.59 -0.08 -0.55 7.97 8.10 1jrqA1 TRP 137 HA 0.14 0.04 0.39 -0.75 4.62 4.43 1jrqA1 TRP 137 HB2 -0.02 0.10 0.12 -0.04 3.23 3.39 1jrqA1 TRP 137 HB3 0.03 -0.01 -0.10 -0.04 3.23 3.11 1jrqA1 TRP 137 HD1 -0.22 -0.04 -0.10 -0.04 7.22 6.82 1jrqA1 TRP 137 HE1 -0.03 -0.01 -0.08 -0.04 10.20 10.04 1jrqA1 TRP 137 HE3 0.12 -0.05 0.03 -0.04 7.59 7.65 1jrqA1 TRP 137 HZ2 0.16 -0.07 -0.34 -0.04 7.44 7.15 1jrqA1 TRP 137 HZ3 0.15 0.11 -0.25 -0.04 7.13 7.10 1jrqA1 TRP 137 HH2 0.16 0.19 -0.28 -0.04 7.19 7.22 1jrqA1 ALA 138 H 0.21 0.43 -0.24 -0.55 8.40 8.27 1jrqA1 ALA 138 HA 0.13 0.01 0.44 -0.75 4.34 4.17 1jrqA1 ALA 138 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 1jrqA1 PHE 139 H 0.23 0.39 -0.38 -0.55 8.34 8.03 1jrqA1 PHE 139 HA -0.00 0.12 0.41 -0.75 4.62 4.39 1jrqA1 PHE 139 HB2 -0.06 0.07 0.12 -0.04 3.15 3.23 1jrqA1 PHE 139 HB3 -0.14 0.10 0.22 -0.04 3.06 3.20 1jrqA1 PHE 139 HD2 -0.18 0.02 -0.21 -0.04 7.28 6.87 1jrqA1 PHE 139 HE2 -0.06 -0.04 -0.12 -0.04 7.38 7.12 1jrqA1 PHE 139 HZ -0.01 0.19 -0.26 -0.04 7.32 7.20 1jrqA1 ALA 140 H 0.26 0.43 -0.05 -0.55 8.40 8.50 1jrqA1 ALA 140 HA 0.12 0.05 0.42 -0.75 4.34 4.17 1jrqA1 ALA 140 HB3 0.32 0.00 0.07 -0.04 1.41 1.76 1jrqA1 LEU 141 H 0.22 0.52 -0.08 -0.55 8.37 8.48 1jrqA1 LEU 141 HA 0.10 0.18 0.82 -0.75 4.35 4.70 1jrqA1 LEU 141 HB2 0.10 0.00 0.04 -0.04 1.64 1.74 1jrqA1 LEU 141 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 1jrqA1 LEU 141 HG 0.38 -0.02 -0.11 -0.04 1.64 1.85 1jrqA1 LEU 141 HD13 -0.27 -0.03 -0.09 -0.04 0.93 0.50 1jrqA1 LEU 141 HD23 0.07 0.02 -0.13 -0.04 0.89 0.80 1jrqA1 GLU 142 H 0.03 0.40 -0.06 -0.55 8.60 8.42 1jrqA1 GLU 142 HA -0.02 0.23 0.97 -0.75 4.29 4.72 1jrqA1 GLU 142 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1jrqA1 GLU 142 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 1jrqA1 GLU 142 HG2 0.00 0.07 -0.15 -0.04 2.34 2.22 1jrqA1 GLU 142 HG3 0.03 -0.11 -0.22 -0.04 2.34 2.00 1jrqA1 ASN 143 H -0.15 0.34 -0.11 -0.55 8.53 8.07 1jrqA1 ASN 143 HA -0.49 0.16 0.34 -0.75 4.76 4.02 1jrqA1 ASN 143 HB2 -0.10 0.18 -0.03 -0.04 2.88 2.89 1jrqA1 ASN 143 HB3 -0.16 -0.09 0.18 -0.04 2.79 2.67 1jrqA1 ASN 143 HD21 -0.07 -0.01 -0.13 -0.04 7.03 6.78 1jrqA1 ASN 143 HD22 -0.07 0.03 -0.24 -0.04 7.74 7.42 1jrqA1 LYS 144 H -0.04 0.29 -0.41 -0.55 8.42 7.71 1jrqA1 LYS 144 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1jrqA1 LYS 144 HB2 0.02 0.02 -0.05 -0.04 1.87 1.81 1jrqA1 LYS 144 HB3 0.06 -0.12 -0.19 -0.04 1.79 1.50 1jrqA1 LYS 144 HG2 0.05 0.17 -0.24 -0.04 1.46 1.41 1jrqA1 LYS 144 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1jrqA1 LYS 144 HD2 0.05 -0.08 -0.09 -0.04 1.69 1.53 1jrqA1 LYS 144 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1jrqA1 LYS 144 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1jrqA1 LYS 144 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1jrqA1 PRO 145 HA 0.24 0.06 0.38 -0.51 4.44 4.60 1jrqA1 PRO 145 HB2 0.06 -0.03 -0.14 -0.04 2.28 2.13 1jrqA1 PRO 145 HB3 0.09 0.04 0.04 -0.04 2.02 2.14 1jrqA1 PRO 145 HG2 0.04 -0.03 0.06 -0.04 2.03 2.05 1jrqA1 PRO 145 HG3 0.04 0.08 0.08 -0.04 2.03 2.20 1jrqA1 PRO 145 HD2 0.03 0.01 0.18 -0.04 3.68 3.86 1jrqA1 PRO 145 HD3 0.01 0.33 0.32 -0.04 3.65 4.27 1jrqA1 VAL 146 H 0.09 0.17 0.16 -0.55 8.24 8.11 1jrqA1 VAL 146 HA 0.04 0.03 0.52 -0.75 4.13 3.96 1jrqA1 VAL 146 HB -0.05 0.04 0.22 -0.04 2.12 2.29 1jrqA1 VAL 146 HG13 -0.02 -0.06 -0.03 -0.04 0.97 0.82 1jrqA1 VAL 146 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 1jrqA1 ASP 147 H 0.03 0.15 0.05 -0.55 8.40 8.08 1jrqA1 ASP 147 HA 0.02 0.21 0.68 -0.75 4.63 4.79 1jrqA1 ASP 147 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1jrqA1 ASP 147 HB3 0.02 0.05 -0.02 -0.04 2.70 2.72 1jrqA1 GLN 148 H 0.00 0.32 -0.62 -0.55 8.47 7.63 1jrqA1 GLN 148 HA 0.01 0.17 0.81 -0.75 4.36 4.59 1jrqA1 GLN 148 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.08 1jrqA1 GLN 148 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1jrqA1 GLN 148 HG2 0.01 0.09 -0.19 -0.04 2.40 2.27 1jrqA1 GLN 148 HG3 0.01 -0.16 -0.28 -0.04 2.39 1.93 1jrqA1 GLN 148 HE21 0.02 -0.22 0.07 -0.04 6.97 6.79 1jrqA1 GLN 148 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 1jrqA1 PRO 149 HA -0.00 0.08 0.50 -0.51 4.44 4.52 1jrqA1 PRO 149 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.15 1jrqA1 PRO 149 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1jrqA1 PRO 149 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1jrqA1 PRO 149 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1jrqA1 PRO 149 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 1jrqA1 PRO 149 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 1jrqA1 ARG 150 H -0.01 0.07 0.19 -0.55 8.46 8.15 1jrqA1 ARG 150 HA -0.02 0.16 0.47 -0.75 4.34 4.20 1jrqA1 ARG 150 HB2 -0.01 -0.15 0.16 -0.04 1.90 1.86 1jrqA1 ARG 150 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 1jrqA1 ARG 150 HG2 -0.02 0.01 0.10 -0.04 1.67 1.73 1jrqA1 ARG 150 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1jrqA1 ARG 150 HD2 -0.03 0.07 0.05 -0.04 3.22 3.27 1jrqA1 ARG 150 HD3 -0.04 0.05 0.00 -0.04 3.22 3.20 1jrqA1 LYS 151 H -0.01 0.32 0.32 -0.55 8.42 8.50 1jrqA1 LYS 151 HA 0.01 0.10 1.15 -0.75 4.32 4.82 1jrqA1 LYS 151 HB2 0.00 0.19 0.13 -0.04 1.87 2.15 1jrqA1 LYS 151 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1jrqA1 LYS 151 HG2 0.01 -0.09 -0.04 -0.04 1.46 1.30 1jrqA1 LYS 151 HG3 0.01 0.21 -0.18 -0.04 1.46 1.45 1jrqA1 LYS 151 HD2 0.01 0.06 -0.07 -0.04 1.69 1.65 1jrqA1 LYS 151 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1jrqA1 LYS 151 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1jrqA1 LYS 151 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1jrqA1 ALA 152 H 0.02 0.53 0.39 -0.55 8.40 8.79 1jrqA1 ALA 152 HA 0.00 0.13 1.05 -0.75 4.34 4.77 1jrqA1 ALA 152 HB3 0.01 0.00 -0.13 -0.04 1.41 1.24 1jrqA1 ASP 153 H 0.01 0.77 0.30 -0.55 8.40 8.94 1jrqA1 ASP 153 HA 0.02 0.16 0.81 -0.75 4.63 4.86 1jrqA1 ASP 153 HB2 0.02 0.01 0.11 -0.04 2.71 2.82 1jrqA1 ASP 153 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.63 1jrqA1 VAL 154 H 0.01 0.83 0.31 -0.55 8.24 8.84 1jrqA1 VAL 154 HA 0.08 0.19 1.02 -0.75 4.13 4.66 1jrqA1 VAL 154 HB 0.05 -0.07 0.06 -0.04 2.12 2.11 1jrqA1 VAL 154 HG13 0.26 0.00 -0.21 -0.04 0.97 0.99 1jrqA1 VAL 154 HG23 0.06 0.01 -0.32 -0.04 0.95 0.66 1jrqA1 ILE 155 H 0.09 0.84 0.32 -0.55 8.25 8.95 1jrqA1 ILE 155 HA -0.04 0.22 1.14 -0.75 4.18 4.76 1jrqA1 ILE 155 HB 0.06 -0.11 0.21 -0.04 1.89 2.01 1jrqA1 ILE 155 HG12 0.04 -0.00 -0.09 -0.04 1.49 1.41 1jrqA1 ILE 155 HG13 0.04 0.01 -0.14 -0.04 1.21 1.09 1jrqA1 ILE 155 HG23 0.10 0.01 -0.07 -0.04 0.93 0.92 1jrqA1 ILE 155 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 1jrqA1 MET 156 H -0.16 0.73 0.43 -0.55 8.47 8.92 1jrqA1 MET 156 HA -0.20 0.23 1.11 -0.75 4.52 4.91 1jrqA1 MET 156 HB2 -0.35 -0.03 0.08 -0.04 2.15 1.80 1jrqA1 MET 156 HB3 -0.38 0.00 -0.06 -0.04 2.03 1.56 1jrqA1 MET 156 HG2 -0.60 0.09 -0.20 -0.04 2.63 1.88 1jrqA1 MET 156 HG3 -0.11 -0.09 -0.41 -0.04 2.56 1.91 1jrqA1 MET 156 HE3 -0.89 0.00 -0.13 -0.04 2.10 1.05 1jrqA1 LEU 157 H -0.21 0.82 0.27 -0.55 8.37 8.70 1jrqA1 LEU 157 HA -0.09 0.29 0.71 -0.75 4.35 4.50 1jrqA1 LEU 157 HB2 -0.04 -0.04 -0.16 -0.04 1.64 1.35 1jrqA1 LEU 157 HB3 -0.04 -0.06 0.07 -0.04 1.64 1.56 1jrqA1 LEU 157 HG -0.05 0.07 -0.41 -0.04 1.64 1.21 1jrqA1 LEU 157 HD13 -0.08 -0.01 -0.37 -0.04 0.93 0.43 1jrqA1 LEU 157 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1jrqA1 ASP 158 H -0.07 0.88 0.09 -0.55 8.40 8.75 1jrqA1 ASP 158 HA -0.11 0.08 0.66 -0.75 4.63 4.51 1jrqA1 ASP 158 HB2 -0.12 0.02 0.04 -0.04 2.71 2.61 1jrqA1 ASP 158 HB3 -0.00 0.05 0.21 -0.04 2.70 2.91 1jrqA1 GLY 159 H -0.04 0.33 -0.04 -0.55 8.43 8.14 1jrqA1 GLY 159 HA2 -0.01 0.08 0.32 -0.51 4.01 3.88 1jrqA1 GLY 159 HA3 0.01 0.05 0.55 -0.51 4.01 4.11 1jrqA1 LYS 160 H -0.13 0.22 0.25 -0.55 8.42 8.20 1jrqA1 LYS 160 HA -0.12 0.20 0.82 -0.75 4.32 4.47 1jrqA1 LYS 160 HB2 -0.20 0.03 0.17 -0.04 1.87 1.83 1jrqA1 LYS 160 HB3 -0.15 -0.09 -0.01 -0.04 1.79 1.50 1jrqA1 LYS 160 HG2 -0.49 -0.04 0.05 -0.04 1.46 0.94 1jrqA1 LYS 160 HG3 -0.74 0.07 -0.23 -0.04 1.46 0.51 1jrqA1 LYS 160 HD2 -0.21 0.15 0.05 -0.04 1.69 1.64 1jrqA1 LYS 160 HD3 -0.14 -0.16 0.06 -0.04 1.68 1.39 1jrqA1 LYS 160 HE2 -0.11 -0.05 0.01 -0.04 2.99 2.80 1jrqA1 LYS 160 HE3 -0.35 0.01 -0.01 -0.04 2.99 2.61 1jrqA1 HIS 161 H -0.04 0.49 -0.02 -0.55 8.41 8.29 1jrqA1 HIS 161 HA -0.13 0.24 0.96 -0.75 4.63 4.95 1jrqA1 HIS 161 HB2 -0.08 0.03 0.21 -0.04 3.26 3.38 1jrqA1 HIS 161 HB3 -0.08 0.04 -0.01 -0.04 3.20 3.11 1jrqA1 HIS 161 HD2 -0.09 0.02 0.01 -0.04 6.97 6.87 1jrqA1 HIS 161 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 1jrqA1 ILE 162 H -0.12 0.29 0.24 -0.55 8.25 8.11 1jrqA1 ILE 162 HA -0.12 0.39 0.86 -0.75 4.18 4.57 1jrqA1 ILE 162 HB -0.31 0.07 0.14 -0.04 1.89 1.75 1jrqA1 ILE 162 HG12 -0.16 0.01 -0.21 -0.04 1.49 1.09 1jrqA1 ILE 162 HG13 -0.30 0.01 -0.32 -0.04 1.21 0.56 1jrqA1 ILE 162 HG23 -0.25 -0.03 -0.20 -0.04 0.93 0.41 1jrqA1 ILE 162 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 1jrqA1 ILE 163 H -0.16 0.65 0.41 -0.55 8.25 8.59 1jrqA1 ILE 163 HA -0.19 0.11 0.88 -0.75 4.18 4.22 1jrqA1 ILE 163 HB -0.42 -0.04 0.02 -0.04 1.89 1.41 1jrqA1 ILE 163 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 1jrqA1 ILE 163 HG13 -0.08 0.03 -0.19 -0.04 1.21 0.93 1jrqA1 ILE 163 HG23 -1.13 -0.01 -0.38 -0.04 0.93 -0.63 1jrqA1 ILE 163 HD13 -0.07 0.03 -0.23 -0.04 0.88 0.57 1jrqA1 GLU 164 H -0.19 0.72 0.21 -0.55 8.60 8.80 1jrqA1 GLU 164 HA -0.11 0.19 1.09 -0.75 4.29 4.70 1jrqA1 GLU 164 HB2 -0.03 0.06 0.17 -0.04 2.09 2.24 1jrqA1 GLU 164 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.90 1jrqA1 GLU 164 HG2 0.08 0.01 -0.03 -0.04 2.34 2.35 1jrqA1 GLU 164 HG3 0.05 -0.03 -0.17 -0.04 2.34 2.15 1jrqA1 ALA 165 H -0.13 0.77 0.39 -0.55 8.40 8.89 1jrqA1 ALA 165 HA -0.08 0.24 1.07 -0.75 4.34 4.82 1jrqA1 ALA 165 HB3 -0.19 -0.01 0.09 -0.04 1.41 1.26 1jrqA1 VAL 166 H 0.06 0.44 0.37 -0.55 8.24 8.56 1jrqA1 VAL 166 HA 0.03 0.33 1.12 -0.75 4.13 4.86 1jrqA1 VAL 166 HB 0.04 -0.10 0.09 -0.04 2.12 2.11 1jrqA1 VAL 166 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1jrqA1 VAL 166 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1jrqA1 VAL 167 H 0.04 0.62 0.36 -0.55 8.24 8.71 1jrqA1 VAL 167 HA 0.06 0.17 1.20 -0.75 4.13 4.81 1jrqA1 VAL 167 HB 0.05 0.08 -0.12 -0.04 2.12 2.09 1jrqA1 VAL 167 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 1jrqA1 VAL 167 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1jrqA1 ASP 168 H 0.04 0.95 0.29 -0.55 8.40 9.12 1jrqA1 ASP 168 HA 0.02 0.15 0.73 -0.75 4.63 4.77 1jrqA1 ASP 168 HB2 0.03 0.06 0.01 -0.04 2.71 2.76 1jrqA1 ASP 168 HB3 0.02 -0.05 0.15 -0.04 2.70 2.79 1jrqA1 LEU 169 H 0.01 0.67 0.27 -0.55 8.37 8.77 1jrqA1 LEU 169 HA 0.01 0.09 0.45 -0.75 4.35 4.15 1jrqA1 LEU 169 HB2 -0.00 0.08 0.03 -0.04 1.64 1.70 1jrqA1 LEU 169 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 1jrqA1 LEU 169 HG 0.01 0.00 -0.19 -0.04 1.64 1.41 1jrqA1 LEU 169 HD13 -0.01 -0.02 -0.33 -0.04 0.93 0.53 1jrqA1 LEU 169 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 1jrqA1 GLN 170 H 0.01 0.18 -0.00 -0.55 8.47 8.11 1jrqA1 GLN 170 HA 0.00 0.11 0.43 -0.75 4.36 4.15 1jrqA1 GLN 170 HB2 0.00 -0.08 0.17 -0.04 2.15 2.20 1jrqA1 GLN 170 HB3 0.01 -0.09 0.13 -0.04 2.02 2.03 1jrqA1 GLN 170 HG2 0.01 0.04 -0.24 -0.04 2.40 2.17 1jrqA1 GLN 170 HG3 0.00 0.03 0.01 -0.04 2.39 2.40 1jrqA1 GLN 170 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1jrqA1 GLN 170 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1jrqA1 ASN 171 H 0.01 0.03 -0.15 -0.55 8.53 7.87 1jrqA1 ASN 171 HA 0.01 0.15 0.47 -0.75 4.76 4.64 1jrqA1 ASN 171 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 1jrqA1 ASN 171 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 1jrqA1 ASN 171 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1jrqA1 ASN 171 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1jrqA1 ASN 172 H 0.01 0.05 -0.96 -0.55 8.53 7.08 1jrqA1 ASN 172 HA 0.01 0.03 0.28 -0.75 4.76 4.33 1jrqA1 ASN 172 HB2 0.01 0.06 -0.16 -0.04 2.88 2.74 1jrqA1 ASN 172 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 1jrqA1 ASN 172 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 1jrqA1 ASN 172 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 1jrqA1 LYS 173 H 0.03 0.24 -0.08 -0.55 8.42 8.05 1jrqA1 LYS 173 HA 0.03 0.24 0.97 -0.75 4.32 4.81 1jrqA1 LYS 173 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1jrqA1 LYS 173 HB3 0.02 0.14 -0.14 -0.04 1.79 1.77 1jrqA1 LYS 173 HG2 0.02 -0.12 -0.12 -0.04 1.46 1.20 1jrqA1 LYS 173 HG3 0.03 -0.03 -0.31 -0.04 1.46 1.11 1jrqA1 LYS 173 HD2 0.02 0.04 -0.09 -0.04 1.69 1.63 1jrqA1 LYS 173 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 1jrqA1 LYS 173 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1jrqA1 LYS 173 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 1jrqA1 LEU 174 H 0.06 0.20 0.13 -0.55 8.37 8.21 1jrqA1 LEU 174 HA 0.10 0.07 0.65 -0.75 4.35 4.42 1jrqA1 LEU 174 HB2 0.13 0.07 0.03 -0.04 1.64 1.83 1jrqA1 LEU 174 HB3 0.10 -0.01 0.11 -0.04 1.64 1.80 1jrqA1 LEU 174 HG 0.21 -0.05 -0.25 -0.04 1.64 1.51 1jrqA1 LEU 174 HD13 0.27 0.05 -0.03 -0.04 0.93 1.18 1jrqA1 LEU 174 HD23 0.30 0.00 -0.08 -0.04 0.89 1.07 1jrqA1 LEU 175 H 0.08 0.80 0.47 -0.55 8.37 9.17 1jrqA1 LEU 175 HA 0.06 0.16 0.81 -0.75 4.35 4.62 1jrqA1 LEU 175 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.63 1jrqA1 LEU 175 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 1jrqA1 LEU 175 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 1jrqA1 LEU 175 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1jrqA1 LEU 175 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 1jrqA1 SER 176 H 0.11 0.28 0.31 -0.55 8.46 8.62 1jrqA1 SER 176 HA 0.13 0.14 0.53 -0.75 4.49 4.54 1jrqA1 SER 176 HB2 0.08 -0.00 0.06 -0.04 3.95 4.04 1jrqA1 SER 176 HB3 0.07 0.15 -0.18 -0.04 3.93 3.93 1jrqA1 TRP 177 H 0.24 0.26 0.07 -0.55 7.97 7.99 1jrqA1 TRP 177 HA 0.03 0.13 0.74 -0.75 4.62 4.77 1jrqA1 TRP 177 HB2 0.03 0.00 -0.17 -0.04 3.23 3.05 1jrqA1 TRP 177 HB3 0.02 -0.00 0.14 -0.04 3.23 3.35 1jrqA1 TRP 177 HD1 -0.01 -0.00 -0.23 -0.04 7.22 6.94 1jrqA1 TRP 177 HE1 -0.03 0.02 -0.12 -0.04 10.20 10.02 1jrqA1 TRP 177 HE3 0.07 -0.01 -0.05 -0.04 7.59 7.56 1jrqA1 TRP 177 HZ2 -0.07 0.09 -0.25 -0.04 7.44 7.17 1jrqA1 TRP 177 HZ3 0.18 0.09 0.02 -0.04 7.13 7.39 1jrqA1 TRP 177 HH2 0.17 0.04 -0.17 -0.04 7.19 7.20 1jrqA1 GLN 178 H -0.13 0.80 0.21 -0.55 8.47 8.80 1jrqA1 GLN 178 HA 0.10 0.27 1.19 -0.75 4.36 5.16 1jrqA1 GLN 178 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 1jrqA1 GLN 178 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 1jrqA1 GLN 178 HG2 0.06 -0.04 -0.14 -0.04 2.40 2.25 1jrqA1 GLN 178 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 1jrqA1 GLN 178 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 1jrqA1 GLN 178 HE22 0.04 -0.04 0.01 -0.04 7.69 7.67 1jrqA1 PRO 179 HA -0.06 0.11 0.58 -0.51 4.44 4.57 1jrqA1 PRO 179 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1jrqA1 PRO 179 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 1jrqA1 PRO 179 HG2 0.09 0.03 0.09 -0.04 2.03 2.20 1jrqA1 PRO 179 HG3 0.21 0.04 0.04 -0.04 2.03 2.28 1jrqA1 PRO 179 HD2 0.08 0.09 0.26 -0.04 3.68 4.07 1jrqA1 PRO 179 HD3 0.23 0.30 0.16 -0.04 3.65 4.30 1jrqA1 ILE 180 H -0.10 0.82 0.34 -0.55 8.25 8.76 1jrqA1 ILE 180 HA -0.06 0.14 0.99 -0.75 4.18 4.50 1jrqA1 ILE 180 HB -0.28 -0.02 0.12 -0.04 1.89 1.66 1jrqA1 ILE 180 HG12 -0.09 0.06 -0.12 -0.04 1.49 1.31 1jrqA1 ILE 180 HG13 -0.05 -0.05 -0.09 -0.04 1.21 0.98 1jrqA1 ILE 180 HG23 -0.22 -0.02 -0.10 -0.04 0.93 0.55 1jrqA1 ILE 180 HD13 0.01 0.02 -0.10 -0.04 0.88 0.76 1jrqA1 LYS 181 H -0.04 0.20 0.10 -0.55 8.42 8.13 1jrqA1 LYS 181 HA -0.05 0.01 0.45 -0.75 4.32 3.98 1jrqA1 LYS 181 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1jrqA1 LYS 181 HB3 -0.02 0.00 0.16 -0.04 1.79 1.89 1jrqA1 LYS 181 HG2 -0.02 0.02 -0.29 -0.04 1.46 1.13 1jrqA1 LYS 181 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1jrqA1 LYS 181 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1jrqA1 LYS 181 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1jrqA1 LYS 181 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1jrqA1 LYS 181 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1jrqA1 ASP 182 H -0.08 0.12 0.19 -0.55 8.40 8.08 1jrqA1 ASP 182 HA -0.14 0.02 0.37 -0.75 4.63 4.13 1jrqA1 ASP 182 HB2 -0.04 0.27 0.06 -0.04 2.71 2.95 1jrqA1 ASP 182 HB3 -0.05 -0.00 0.12 -0.04 2.70 2.73 1jrqA1 ALA 183 H -0.20 0.23 -0.60 -0.55 8.40 7.29 1jrqA1 ALA 183 HA -0.14 0.07 0.56 -0.75 4.34 4.07 1jrqA1 ALA 183 HB3 -0.63 0.00 0.00 -0.04 1.41 0.75 1jrqA1 HIS 184 H 0.04 0.21 0.21 -0.55 8.41 8.33 1jrqA1 HIS 184 HA -0.12 0.17 0.80 -0.75 4.63 4.72 1jrqA1 HIS 184 HB2 -0.06 0.09 0.10 -0.04 3.26 3.35 1jrqA1 HIS 184 HB3 -0.07 -0.01 0.01 -0.04 3.20 3.08 1jrqA1 HIS 184 HD2 -0.09 0.07 0.05 -0.04 6.97 6.94 1jrqA1 HIS 184 HE1 -0.07 0.08 -0.31 -0.04 7.75 7.41 1jrqA1 GLY 185 H -0.03 0.13 0.11 -0.55 8.43 8.09 1jrqA1 GLY 185 HA2 0.06 0.05 0.50 -0.51 4.01 4.12 1jrqA1 GLY 185 HA3 -0.01 0.01 0.25 -0.51 4.01 3.76 1jrqA1 MET 186 H 0.03 0.04 0.13 -0.55 8.47 8.12 1jrqA1 MET 186 HA -0.06 0.00 0.50 -0.75 4.52 4.21 1jrqA1 MET 186 HB2 -0.05 0.15 0.03 -0.04 2.15 2.24 1jrqA1 MET 186 HB3 -0.02 0.08 0.19 -0.04 2.03 2.24 1jrqA1 MET 186 HG2 0.02 -0.20 0.02 -0.04 2.63 2.44 1jrqA1 MET 186 HG3 0.01 0.07 -0.41 -0.04 2.56 2.19 1jrqA1 MET 186 HE3 0.03 0.07 -0.26 -0.04 2.10 1.89 1jrqA1 VAL 187 H -0.19 0.60 0.33 -0.55 8.24 8.44 1jrqA1 VAL 187 HA -0.08 -0.02 0.52 -0.75 4.13 3.79 1jrqA1 VAL 187 HB -0.27 0.12 0.20 -0.04 2.12 2.13 1jrqA1 VAL 187 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1jrqA1 VAL 187 HG23 -0.38 -0.01 0.04 -0.04 0.95 0.57 1jrqA1 LEU 188 H -0.01 0.07 0.20 -0.55 8.37 8.07 1jrqA1 LEU 188 HA -0.00 0.27 0.80 -0.75 4.35 4.67 1jrqA1 LEU 188 HB2 -0.07 -0.07 0.08 -0.04 1.64 1.53 1jrqA1 LEU 188 HB3 -0.20 -0.09 0.11 -0.04 1.64 1.42 1jrqA1 LEU 188 HG 0.01 0.17 -0.14 -0.04 1.64 1.63 1jrqA1 LEU 188 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1jrqA1 LEU 188 HD23 0.08 0.04 -0.17 -0.04 0.89 0.80 1jrqA1 LEU 189 H -0.27 0.20 0.19 -0.55 8.37 7.95 1jrqA1 LEU 189 HA -0.08 0.16 0.39 -0.75 4.35 4.06 1jrqA1 LEU 189 HB2 -0.22 0.03 0.23 -0.04 1.64 1.64 1jrqA1 LEU 189 HB3 -0.46 -0.05 0.09 -0.04 1.64 1.18 1jrqA1 LEU 189 HG -0.07 0.10 0.08 -0.04 1.64 1.71 1jrqA1 LEU 189 HD13 0.07 0.00 -0.00 -0.04 0.93 0.96 1jrqA1 LEU 189 HD23 -0.20 0.00 0.05 -0.04 0.89 0.70 1jrqA1 ASP 190 H -0.75 0.12 -0.09 -0.55 8.40 7.14 1jrqA1 ASP 190 HA -0.02 0.07 0.44 -0.75 4.63 4.36 1jrqA1 ASP 190 HB2 0.05 0.03 0.08 -0.04 2.71 2.82 1jrqA1 ASP 190 HB3 0.07 0.03 0.10 -0.04 2.70 2.86 1jrqA1 ASP 191 H -0.03 0.31 -0.41 -0.55 8.40 7.72 1jrqA1 ASP 191 HA -0.02 -0.00 0.38 -0.75 4.63 4.23 1jrqA1 ASP 191 HB2 0.00 0.26 0.11 -0.04 2.71 3.04 1jrqA1 ASP 191 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.58 1jrqA1 PHE 192 H 0.36 0.52 -0.22 -0.55 8.34 8.45 1jrqA1 PHE 192 HA 0.00 0.03 0.37 -0.75 4.62 4.27 1jrqA1 PHE 192 HB2 -0.01 0.18 0.19 -0.04 3.15 3.47 1jrqA1 PHE 192 HB3 0.00 -0.02 -0.01 -0.04 3.06 3.00 1jrqA1 PHE 192 HD2 0.03 0.05 0.04 -0.04 7.28 7.35 1jrqA1 PHE 192 HE2 0.14 0.02 -0.05 -0.04 7.38 7.45 1jrqA1 PHE 192 HZ 0.29 0.01 -0.00 -0.04 7.32 7.58 1jrqA1 ALA 193 H 0.12 0.23 -0.13 -0.55 8.40 8.07 1jrqA1 ALA 193 HA 0.04 0.05 0.47 -0.75 4.34 4.15 1jrqA1 ALA 193 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1jrqA1 SER 194 H 0.01 0.61 -0.01 -0.55 8.46 8.53 1jrqA1 SER 194 HA -0.01 0.02 0.36 -0.75 4.49 4.11 1jrqA1 SER 194 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1jrqA1 SER 194 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 1jrqA1 VAL 195 H -0.05 0.60 -0.19 -0.55 8.24 8.05 1jrqA1 VAL 195 HA -0.09 -0.05 0.25 -0.75 4.13 3.48 1jrqA1 VAL 195 HB -0.11 0.23 0.10 -0.04 2.12 2.30 1jrqA1 VAL 195 HG13 -0.13 -0.02 -0.30 -0.04 0.97 0.48 1jrqA1 VAL 195 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.71 1jrqA1 GLN 196 H -0.05 0.47 -0.21 -0.55 8.47 8.14 1jrqA1 GLN 196 HA -0.12 -0.00 0.41 -0.75 4.36 3.90 1jrqA1 GLN 196 HB2 -0.05 0.01 0.12 -0.04 2.15 2.19 1jrqA1 GLN 196 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 1jrqA1 GLN 196 HG2 -0.04 -0.01 -0.00 -0.04 2.40 2.31 1jrqA1 GLN 196 HG3 -0.05 -0.02 -0.25 -0.04 2.39 2.02 1jrqA1 GLN 196 HE21 -0.08 0.23 0.06 -0.04 6.97 7.14 1jrqA1 GLN 196 HE22 -0.09 -0.11 0.09 -0.04 7.69 7.53 1jrqA1 ASN 197 H -0.04 0.70 -0.06 -0.55 8.53 8.58 1jrqA1 ASN 197 HA -0.04 -0.00 0.42 -0.75 4.76 4.39 1jrqA1 ASN 197 HB2 -0.02 0.03 0.11 -0.04 2.88 2.96 1jrqA1 ASN 197 HB3 -0.02 0.06 0.16 -0.04 2.79 2.95 1jrqA1 ASN 197 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.94 1jrqA1 ASN 197 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1jrqA1 ILE 198 H -0.06 0.97 -0.04 -0.55 8.25 8.57 1jrqA1 ILE 198 HA -0.05 0.03 0.29 -0.75 4.18 3.70 1jrqA1 ILE 198 HB -0.09 0.11 -0.03 -0.04 1.89 1.84 1jrqA1 ILE 198 HG12 -0.04 0.14 -0.22 -0.04 1.49 1.33 1jrqA1 ILE 198 HG13 -0.04 0.04 -0.06 -0.04 1.21 1.11 1jrqA1 ILE 198 HG23 -0.07 -0.03 -0.33 -0.04 0.93 0.46 1jrqA1 ILE 198 HD13 -0.05 -0.04 -0.25 -0.04 0.88 0.49 1jrqA1 ILE 199 H -0.16 0.53 -0.33 -0.55 8.25 7.74 1jrqA1 ILE 199 HA -0.30 -0.07 0.44 -0.75 4.18 3.49 1jrqA1 ILE 199 HB -0.31 0.19 0.16 -0.04 1.89 1.88 1jrqA1 ILE 199 HG12 -0.83 -0.00 -0.09 -0.04 1.49 0.53 1jrqA1 ILE 199 HG13 -1.35 -0.09 -0.02 -0.04 1.21 -0.30 1jrqA1 ILE 199 HG23 -0.53 -0.00 -0.20 -0.04 0.93 0.16 1jrqA1 ILE 199 HD13 -0.29 -0.00 -0.14 -0.04 0.88 0.41 1jrqA1 ASN 200 H -0.10 0.63 -0.09 -0.55 8.53 8.42 1jrqA1 ASN 200 HA -0.02 0.01 0.37 -0.75 4.76 4.37 1jrqA1 ASN 200 HB2 -0.04 0.12 0.21 -0.04 2.88 3.12 1jrqA1 ASN 200 HB3 -0.02 -0.10 0.00 -0.04 2.79 2.64 1jrqA1 ASN 200 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 1jrqA1 ASN 200 HD22 -0.03 -0.07 -0.02 -0.04 7.74 7.58 1jrqA1 ASN 201 H -0.04 0.49 -0.32 -0.55 8.53 8.11 1jrqA1 ASN 201 HA -0.00 0.08 0.62 -0.75 4.76 4.70 1jrqA1 ASN 201 HB2 -0.02 0.09 0.07 -0.04 2.88 2.97 1jrqA1 ASN 201 HB3 -0.01 -0.09 0.18 -0.04 2.79 2.82 1jrqA1 ASN 201 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 1jrqA1 ASN 201 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1jrqA1 SER 202 H 0.00 0.58 -0.56 -0.55 8.46 7.93 1jrqA1 SER 202 HA 0.02 0.12 1.03 -0.75 4.49 4.91 1jrqA1 SER 202 HB2 -0.00 0.12 0.11 -0.04 3.95 4.13 1jrqA1 SER 202 HB3 0.04 0.24 0.26 -0.04 3.93 4.43 1jrqA1 GLU 203 H 0.02 0.27 0.19 -0.55 8.60 8.54 1jrqA1 GLU 203 HA 0.03 0.12 0.39 -0.75 4.29 4.08 1jrqA1 GLU 203 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1jrqA1 GLU 203 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1jrqA1 GLU 203 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1jrqA1 GLU 203 HG3 0.01 0.07 0.08 -0.04 2.34 2.45 1jrqA1 GLU 204 H 0.04 0.10 -0.06 -0.55 8.60 8.13 1jrqA1 GLU 204 HA 0.01 0.12 0.39 -0.75 4.29 4.06 1jrqA1 GLU 204 HB2 0.05 0.00 0.01 -0.04 2.09 2.11 1jrqA1 GLU 204 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1jrqA1 GLU 204 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1jrqA1 GLU 204 HG3 0.02 -0.09 0.09 -0.04 2.34 2.32 1jrqA1 PHE 205 H 0.17 0.08 -0.23 -0.55 8.34 7.80 1jrqA1 PHE 205 HA -0.02 0.03 0.34 -0.75 4.62 4.22 1jrqA1 PHE 205 HB2 -0.03 -0.08 0.09 -0.04 3.15 3.10 1jrqA1 PHE 205 HB3 -0.03 0.27 0.11 -0.04 3.06 3.37 1jrqA1 PHE 205 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.06 1jrqA1 PHE 205 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.17 1jrqA1 PHE 205 HZ -0.06 0.03 -0.14 -0.04 7.32 7.11 1jrqA1 ALA 206 H 0.13 0.61 -0.20 -0.55 8.40 8.40 1jrqA1 ALA 206 HA 0.04 0.01 0.35 -0.75 4.34 3.99 1jrqA1 ALA 206 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 1jrqA1 ALA 207 H -0.01 0.36 -0.43 -0.55 8.40 7.78 1jrqA1 ALA 207 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 1jrqA1 ALA 207 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1jrqA1 ALA 208 H -0.12 0.58 0.01 -0.55 8.40 8.33 1jrqA1 ALA 208 HA -0.10 -0.01 0.38 -0.75 4.34 3.85 1jrqA1 ALA 208 HB3 -0.24 0.01 0.05 -0.04 1.41 1.19 1jrqA1 VAL 209 H -0.29 0.62 -0.25 -0.55 8.24 7.78 1jrqA1 VAL 209 HA -0.20 0.01 0.38 -0.75 4.13 3.57 1jrqA1 VAL 209 HB -0.15 0.09 0.14 -0.04 2.12 2.16 1jrqA1 VAL 209 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.69 1jrqA1 VAL 209 HG23 -0.50 0.01 -0.06 -0.04 0.95 0.35 1jrqA1 LYS 210 H -0.08 0.57 -0.14 -0.55 8.42 8.22 1jrqA1 LYS 210 HA -0.03 0.24 0.36 -0.75 4.32 4.13 1jrqA1 LYS 210 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1jrqA1 LYS 210 HB3 -0.03 0.08 0.15 -0.04 1.79 1.95 1jrqA1 LYS 210 HG2 -0.02 -0.07 -0.05 -0.04 1.46 1.28 1jrqA1 LYS 210 HG3 -0.02 -0.02 -0.24 -0.04 1.46 1.14 1jrqA1 LYS 210 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1jrqA1 LYS 210 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.53 1jrqA1 LYS 210 HE2 -0.02 0.41 -0.05 -0.04 2.99 3.29 1jrqA1 LYS 210 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.80 1jrqA1 LYS 211 H -0.06 0.41 -0.30 -0.55 8.42 7.92 1jrqA1 LYS 211 HA -0.03 -0.03 0.37 -0.75 4.32 3.88 1jrqA1 LYS 211 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 1jrqA1 LYS 211 HB3 -0.06 0.25 0.11 -0.04 1.79 2.05 1jrqA1 LYS 211 HG2 -0.03 -0.00 -0.13 -0.04 1.46 1.26 1jrqA1 LYS 211 HG3 -0.02 -0.08 0.03 -0.04 1.46 1.35 1jrqA1 LYS 211 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1jrqA1 LYS 211 HD3 -0.04 0.08 -0.03 -0.04 1.68 1.64 1jrqA1 LYS 211 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1jrqA1 LYS 211 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.85 1jrqA1 ARG 212 H -0.06 0.33 -0.38 -0.55 8.46 7.79 1jrqA1 ARG 212 HA -0.02 0.05 0.51 -0.75 4.34 4.12 1jrqA1 ARG 212 HB2 -0.06 0.02 0.08 -0.04 1.90 1.90 1jrqA1 ARG 212 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.85 1jrqA1 ARG 212 HG2 -0.05 -0.08 -0.08 -0.04 1.67 1.41 1jrqA1 ARG 212 HG3 -0.10 0.40 0.10 -0.04 1.67 2.04 1jrqA1 ARG 212 HD2 -0.11 -0.06 -0.10 -0.04 3.22 2.91 1jrqA1 ARG 212 HD3 -0.05 0.03 -0.06 -0.04 3.22 3.11 1jrqA1 GLY 213 H -0.02 0.51 -0.60 -0.55 8.43 7.78 1jrqA1 GLY 213 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.74 1jrqA1 GLY 213 HA3 0.00 0.11 0.75 -0.51 4.01 4.37 1jrqA1 ILE 214 H -0.02 0.28 -0.34 -0.55 8.25 7.62 1jrqA1 ILE 214 HA 0.00 -0.02 0.34 -0.75 4.18 3.75 1jrqA1 ILE 214 HB -0.02 0.09 -0.11 -0.04 1.89 1.80 1jrqA1 ILE 214 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 1jrqA1 ILE 214 HG13 0.01 -0.00 -0.11 -0.04 1.21 1.07 1jrqA1 ILE 214 HG23 0.01 -0.04 -0.44 -0.04 0.93 0.41 1jrqA1 ILE 214 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.71 1jrqA1 THR 215 H -0.00 0.13 0.21 -0.55 8.28 8.07 1jrqA1 THR 215 HA -0.00 0.16 0.54 -0.75 4.39 4.34 1jrqA1 THR 215 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1jrqA1 THR 215 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 1jrqA1 ASP 216 H 0.00 0.12 -0.08 -0.55 8.40 7.89 1jrqA1 ASP 216 HA 0.00 0.22 0.93 -0.75 4.63 5.03 1jrqA1 ASP 216 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.72 1jrqA1 ASP 216 HB3 -0.00 0.03 0.18 -0.04 2.70 2.86 1jrqA1 ALA 217 H 0.01 0.30 -0.03 -0.55 8.40 8.13 1jrqA1 ALA 217 HA 0.03 0.10 0.27 -0.75 4.34 3.99 1jrqA1 ALA 217 HB3 0.04 0.04 0.05 -0.04 1.41 1.51 1jrqA1 LYS 218 H 0.01 0.00 -0.61 -0.55 8.42 7.26 1jrqA1 LYS 218 HA 0.00 0.18 0.54 -0.75 4.32 4.28 1jrqA1 LYS 218 HB2 -0.00 0.00 -0.05 -0.04 1.87 1.79 1jrqA1 LYS 218 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1jrqA1 LYS 218 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1jrqA1 LYS 218 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 1jrqA1 LYS 218 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1jrqA1 LYS 218 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1jrqA1 LYS 218 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1jrqA1 LYS 218 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1jrqA1 LYS 219 H 0.01 0.53 -0.28 -0.55 8.42 8.12 1jrqA1 LYS 219 HA -0.01 0.13 0.71 -0.75 4.32 4.40 1jrqA1 LYS 219 HB2 0.00 0.14 0.14 -0.04 1.87 2.11 1jrqA1 LYS 219 HB3 -0.01 0.04 0.27 -0.04 1.79 2.05 1jrqA1 LYS 219 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1jrqA1 LYS 219 HG3 -0.00 -0.11 -0.12 -0.04 1.46 1.18 1jrqA1 LYS 219 HD2 -0.00 -0.10 0.05 -0.04 1.69 1.60 1jrqA1 LYS 219 HD3 -0.01 0.07 0.07 -0.04 1.68 1.77 1jrqA1 LYS 219 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.98 1jrqA1 LYS 219 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1jrqA1 VAL 220 H 0.01 0.27 -0.48 -0.55 8.24 7.48 1jrqA1 VAL 220 HA 0.02 0.23 0.82 -0.75 4.13 4.45 1jrqA1 VAL 220 HB 0.07 0.15 0.12 -0.04 2.12 2.41 1jrqA1 VAL 220 HG13 0.17 -0.02 -0.24 -0.04 0.97 0.83 1jrqA1 VAL 220 HG23 0.08 -0.04 -0.08 -0.04 0.95 0.87 1jrqA1 ILE 221 H -0.03 0.84 0.33 -0.55 8.25 8.84 1jrqA1 ILE 221 HA -0.18 0.13 0.88 -0.75 4.18 4.26 1jrqA1 ILE 221 HB -0.43 -0.05 0.01 -0.04 1.89 1.38 1jrqA1 ILE 221 HG12 -0.13 0.09 -0.20 -0.04 1.49 1.20 1jrqA1 ILE 221 HG13 -0.43 -0.12 -0.14 -0.04 1.21 0.48 1jrqA1 ILE 221 HG23 -1.10 0.03 -0.11 -0.04 0.93 -0.30 1jrqA1 ILE 221 HD13 -0.18 0.03 -0.22 -0.04 0.88 0.46 1jrqA1 THR 222 H -0.14 0.12 0.15 -0.55 8.28 7.86 1jrqA1 THR 222 HA -0.07 0.23 0.72 -0.75 4.39 4.52 1jrqA1 THR 222 HB -0.12 -0.04 -0.07 -0.04 4.32 4.05 1jrqA1 THR 222 HG23 -0.20 0.03 -0.13 -0.04 1.22 0.88 1jrqA1 THR 223 H -0.03 0.30 0.22 -0.55 8.28 8.23 1jrqA1 THR 223 HA 0.04 0.12 0.70 -0.75 4.39 4.50 1jrqA1 THR 223 HB 0.18 0.13 0.04 -0.04 4.32 4.62 1jrqA1 THR 223 HG23 0.24 -0.01 -0.14 -0.04 1.22 1.26 1jrqA1 PRO 224 HA -0.09 0.17 0.63 -0.51 4.44 4.64 1jrqA1 PRO 224 HB2 -0.29 0.01 -0.09 -0.04 2.28 1.87 1jrqA1 PRO 224 HB3 -0.33 0.01 -0.01 -0.04 2.02 1.65 1jrqA1 PRO 224 HG2 -0.65 0.04 0.11 -0.04 2.03 1.49 1jrqA1 PRO 224 HG3 -1.86 -0.00 0.03 -0.04 2.03 0.15 1jrqA1 PRO 224 HD2 -0.07 0.11 0.22 -0.04 3.68 3.91 1jrqA1 PRO 224 HD3 -0.23 0.15 0.09 -0.04 3.65 3.63 1jrqA1 LEU 225 H 0.02 0.55 0.38 -0.55 8.37 8.78 1jrqA1 LEU 225 HA 0.32 0.13 0.90 -0.75 4.35 4.94 1jrqA1 LEU 225 HB2 0.29 -0.05 -0.01 -0.04 1.64 1.84 1jrqA1 LEU 225 HB3 0.27 0.02 0.02 -0.04 1.64 1.92 1jrqA1 LEU 225 HG 0.16 0.05 -0.43 -0.04 1.64 1.38 1jrqA1 LEU 225 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.84 1jrqA1 LEU 225 HD23 0.49 0.05 -0.06 -0.04 0.89 1.33 1jrqA1 THR 226 H 0.19 0.11 0.16 -0.55 8.28 8.20 1jrqA1 THR 226 HA -0.02 0.14 0.60 -0.75 4.39 4.34 1jrqA1 THR 226 HB -0.02 -0.08 0.17 -0.04 4.32 4.35 1jrqA1 THR 226 HG23 -0.12 0.03 0.08 -0.04 1.22 1.17 1jrqA1 VAL 227 H -0.04 0.17 0.16 -0.55 8.24 7.97 1jrqA1 VAL 227 HA 0.04 0.23 0.72 -0.75 4.13 4.37 1jrqA1 VAL 227 HB -0.14 -0.02 -0.01 -0.04 2.12 1.91 1jrqA1 VAL 227 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 1jrqA1 VAL 227 HG23 -0.06 0.04 -0.14 -0.04 0.95 0.74 1jrqA1 GLY 228 H 0.02 -0.04 -0.05 -0.55 8.43 7.82 1jrqA1 GLY 228 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 1jrqA1 GLY 228 HA3 0.06 0.15 0.49 -0.51 4.01 4.20 1jrqA1 TYR 229 H -0.32 0.25 0.12 -0.55 8.29 7.78 1jrqA1 TYR 229 HA -0.20 0.06 0.69 -0.75 4.56 4.35 1jrqA1 TYR 229 HB2 -0.22 0.14 -0.31 -0.04 3.06 2.62 1jrqA1 TYR 229 HB3 -0.29 0.06 0.01 -0.04 2.98 2.72 1jrqA1 TYR 229 HD2 -0.49 0.09 0.02 -0.04 7.15 6.73 1jrqA1 TYR 229 HE2 -0.81 0.06 0.04 -0.04 6.85 6.10 1jrqA1 PHE 230 H -0.49 0.09 0.06 -0.55 8.34 7.44 1jrqA1 PHE 230 HA -0.72 0.27 0.86 -0.75 4.62 4.28 1jrqA1 PHE 230 HB2 -0.16 -0.14 0.01 -0.04 3.15 2.82 1jrqA1 PHE 230 HB3 -0.11 0.04 0.14 -0.04 3.06 3.08 1jrqA1 PHE 230 HD2 0.09 -0.03 -0.11 -0.04 7.28 7.20 1jrqA1 PHE 230 HE2 0.22 0.12 0.00 -0.04 7.38 7.68 1jrqA1 PHE 230 HZ 0.28 0.17 0.01 -0.04 7.32 7.75 1jrqA1 ASP 231 H -2.59 0.22 -0.05 -0.55 8.40 5.44 1jrqA1 ASP 231 HA -0.85 0.09 0.33 -0.75 4.63 3.44 1jrqA1 ASP 231 HB2 -0.74 0.05 -0.06 -0.04 2.71 1.92 1jrqA1 ASP 231 HB3 -0.09 0.12 -0.05 -0.04 2.70 2.64 1jrqA1 GLY 232 H -0.37 -0.03 -0.32 -0.55 8.43 7.16 1jrqA1 GLY 232 HA2 -0.08 0.04 0.30 -0.51 4.01 3.76 1jrqA1 GLY 232 HA3 -0.07 0.21 0.56 -0.51 4.01 4.19 1jrqA1 LYS 233 H -0.10 0.68 -0.38 -0.55 8.42 8.07 1jrqA1 LYS 233 HA -0.04 0.11 0.41 -0.75 4.32 4.04 1jrqA1 LYS 233 HB2 0.02 0.00 0.06 -0.04 1.87 1.92 1jrqA1 LYS 233 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.83 1jrqA1 LYS 233 HG2 0.01 0.18 0.07 -0.04 1.46 1.68 1jrqA1 LYS 233 HG3 0.09 -0.04 0.04 -0.04 1.46 1.51 1jrqA1 LYS 233 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1jrqA1 LYS 233 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 1jrqA1 LYS 233 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 1jrqA1 LYS 233 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 1jrqA1 ASP 234 H -0.03 -0.08 -0.49 -0.55 8.40 7.26 1jrqA1 ASP 234 HA -0.08 0.24 0.65 -0.75 4.63 4.69 1jrqA1 ASP 234 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1jrqA1 ASP 234 HB3 -0.08 0.04 -0.05 -0.04 2.70 2.57 1jrqA1 GLY 235 H -0.04 0.43 -0.40 -0.55 8.43 7.87 1jrqA1 GLY 235 HA2 -0.03 0.09 0.26 -0.51 4.01 3.82 1jrqA1 GLY 235 HA3 -0.03 0.08 0.38 -0.51 4.01 3.93 1jrqA1 LEU 236 H -0.03 -0.08 -0.34 -0.55 8.37 7.38 1jrqA1 LEU 236 HA -0.03 0.21 0.88 -0.75 4.35 4.65 1jrqA1 LEU 236 HB2 -0.02 -0.09 -0.10 -0.04 1.64 1.39 1jrqA1 LEU 236 HB3 -0.04 0.08 -0.14 -0.04 1.64 1.50 1jrqA1 LEU 236 HG -0.04 0.01 -0.30 -0.04 1.64 1.26 1jrqA1 LEU 236 HD13 -0.10 0.01 -0.15 -0.04 0.93 0.65 1jrqA1 LEU 236 HD23 -0.06 0.02 -0.27 -0.04 0.89 0.53 1jrqA1 LYS 237 H -0.02 0.16 0.11 -0.55 8.42 8.12 1jrqA1 LYS 237 HA 0.00 0.04 0.46 -0.75 4.32 4.07 1jrqA1 LYS 237 HB2 -0.01 0.09 0.10 -0.04 1.87 2.02 1jrqA1 LYS 237 HB3 -0.01 0.02 0.16 -0.04 1.79 1.92 1jrqA1 LYS 237 HG2 0.01 -0.32 -0.23 -0.04 1.46 0.88 1jrqA1 LYS 237 HG3 0.01 0.05 0.02 -0.04 1.46 1.49 1jrqA1 LYS 237 HD2 -0.01 0.08 0.00 -0.04 1.69 1.72 1jrqA1 LYS 237 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 1jrqA1 LYS 237 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1jrqA1 LYS 237 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 1jrqA1 GLN 238 H 0.03 0.12 0.21 -0.55 8.47 8.29 1jrqA1 GLN 238 HA 0.05 0.16 0.41 -0.75 4.36 4.22 1jrqA1 GLN 238 HB2 0.07 -0.03 0.15 -0.04 2.15 2.30 1jrqA1 GLN 238 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1jrqA1 GLN 238 HG2 0.00 -0.05 0.04 -0.04 2.40 2.36 1jrqA1 GLN 238 HG3 0.04 0.03 -0.02 -0.04 2.39 2.40 1jrqA1 GLN 238 HE21 -0.12 0.29 0.15 -0.04 6.97 7.25 1jrqA1 GLN 238 HE22 0.03 -0.03 0.10 -0.04 7.69 7.74 1jrqA1 ASP 239 H 0.03 -0.06 -0.25 -0.55 8.40 7.57 1jrqA1 ASP 239 HA 0.02 0.33 0.90 -0.75 4.63 5.12 1jrqA1 ASP 239 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.67 1jrqA1 ASP 239 HB3 0.00 -0.07 0.04 -0.04 2.70 2.62 1jrqA1 ALA 240 H 0.03 0.12 -0.22 -0.55 8.40 7.79 1jrqA1 ALA 240 HA -0.01 0.06 0.55 -0.75 4.34 4.18 1jrqA1 ALA 240 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 1jrqA1 ARG 241 H -0.02 0.03 0.14 -0.55 8.46 8.06 1jrqA1 ARG 241 HA 0.11 0.22 0.60 -0.75 4.34 4.51 1jrqA1 ARG 241 HB2 -0.05 0.08 0.13 -0.04 1.90 2.02 1jrqA1 ARG 241 HB3 -0.04 -0.22 0.23 -0.04 1.80 1.73 1jrqA1 ARG 241 HG2 -0.03 -0.08 -0.14 -0.04 1.67 1.38 1jrqA1 ARG 241 HG3 0.01 0.12 0.03 -0.04 1.67 1.79 1jrqA1 ARG 241 HD2 -0.06 0.02 0.08 -0.04 3.22 3.22 1jrqA1 ARG 241 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.01 1jrqA1 LEU 242 H -0.05 0.29 0.16 -0.55 8.37 8.23 1jrqA1 LEU 242 HA -0.06 0.29 1.20 -0.75 4.35 5.03 1jrqA1 LEU 242 HB2 -0.08 -0.01 -0.04 -0.04 1.64 1.47 1jrqA1 LEU 242 HB3 -0.08 0.00 -0.00 -0.04 1.64 1.52 1jrqA1 LEU 242 HG -0.03 0.10 -0.44 -0.04 1.64 1.22 1jrqA1 LEU 242 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1jrqA1 LEU 242 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 1jrqA1 LEU 243 H -0.09 0.50 0.36 -0.55 8.37 8.60 1jrqA1 LEU 243 HA -0.08 0.17 0.80 -0.75 4.35 4.49 1jrqA1 LEU 243 HB2 -0.09 -0.08 -0.01 -0.04 1.64 1.42 1jrqA1 LEU 243 HB3 -0.09 0.03 0.04 -0.04 1.64 1.58 1jrqA1 LEU 243 HG -0.08 -0.04 -0.38 -0.04 1.64 1.10 1jrqA1 LEU 243 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1jrqA1 LEU 243 HD23 -0.10 0.02 -0.06 -0.04 0.89 0.71 1jrqA1 LYS 244 H -0.07 0.78 0.34 -0.55 8.42 8.92 1jrqA1 LYS 244 HA -0.16 0.21 0.99 -0.75 4.32 4.60 1jrqA1 LYS 244 HB2 -0.28 0.06 -0.01 -0.04 1.87 1.60 1jrqA1 LYS 244 HB3 -0.33 0.04 -0.05 -0.04 1.79 1.41 1jrqA1 LYS 244 HG2 -0.36 0.03 -0.07 -0.04 1.46 1.02 1jrqA1 LYS 244 HG3 -0.37 -0.10 -0.16 -0.04 1.46 0.79 1jrqA1 LYS 244 HD2 -1.84 0.03 -0.10 -0.04 1.69 -0.26 1jrqA1 LYS 244 HD3 -1.47 0.03 -0.11 -0.04 1.68 0.10 1jrqA1 LYS 244 HE2 -0.38 -0.01 -0.13 -0.04 2.99 2.43 1jrqA1 LYS 244 HE3 -0.40 -0.05 -0.10 -0.04 2.99 2.39 1jrqA1 VAL 245 H -0.08 0.59 0.39 -0.55 8.24 8.59 1jrqA1 VAL 245 HA -0.04 0.37 1.10 -0.75 4.13 4.81 1jrqA1 VAL 245 HB -0.09 -0.11 0.11 -0.04 2.12 1.99 1jrqA1 VAL 245 HG13 -0.14 0.01 -0.18 -0.04 0.97 0.62 1jrqA1 VAL 245 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 1jrqA1 ILE 246 H -0.00 0.50 0.36 -0.55 8.25 8.55 1jrqA1 ILE 246 HA -0.09 0.17 0.86 -0.75 4.18 4.38 1jrqA1 ILE 246 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1jrqA1 ILE 246 HG12 0.05 -0.11 -0.25 -0.04 1.49 1.14 1jrqA1 ILE 246 HG13 -0.15 0.04 -0.02 -0.04 1.21 1.04 1jrqA1 ILE 246 HG23 -0.33 0.01 -0.03 -0.04 0.93 0.54 1jrqA1 ILE 246 HD13 -0.12 0.03 0.07 -0.04 0.88 0.83 1jrqA1 SER 247 H -0.18 0.26 0.27 -0.55 8.46 8.26 1jrqA1 SER 247 HA -0.07 0.39 1.12 -0.75 4.49 5.17 1jrqA1 SER 247 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1jrqA1 SER 247 HB3 0.09 0.02 -0.04 -0.04 3.93 3.96 1jrqA1 TYR 248 H 0.07 0.53 0.35 -0.55 8.29 8.69 1jrqA1 TYR 248 HA 0.08 0.22 0.92 -0.75 4.56 5.03 1jrqA1 TYR 248 HB2 -0.03 -0.14 -0.10 -0.04 3.06 2.75 1jrqA1 TYR 248 HB3 0.16 0.30 -0.00 -0.04 2.98 3.40 1jrqA1 TYR 248 HD2 0.01 0.10 -0.31 -0.04 7.15 6.90 1jrqA1 TYR 248 HE2 0.12 0.05 -0.10 -0.04 6.85 6.87 1jrqA1 LEU 249 H 0.27 0.70 0.30 -0.55 8.37 9.10 1jrqA1 LEU 249 HA 0.06 0.18 0.96 -0.75 4.35 4.79 1jrqA1 LEU 249 HB2 0.08 0.00 -0.03 -0.04 1.64 1.65 1jrqA1 LEU 249 HB3 0.10 0.05 0.06 -0.04 1.64 1.82 1jrqA1 LEU 249 HG -0.01 0.03 -0.40 -0.04 1.64 1.22 1jrqA1 LEU 249 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1jrqA1 LEU 249 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1jrqA1 ASP 250 H 0.02 1.04 0.36 -0.55 8.40 9.27 1jrqA1 ASP 250 HA 0.08 -0.04 0.64 -0.75 4.63 4.55 1jrqA1 ASP 250 HB2 -0.01 0.05 0.03 -0.04 2.71 2.74 1jrqA1 ASP 250 HB3 -0.01 0.04 0.24 -0.04 2.70 2.94 1jrqA1 VAL 251 H -0.10 0.11 0.12 -0.55 8.24 7.82 1jrqA1 VAL 251 HA -0.08 0.27 0.93 -0.75 4.13 4.50 1jrqA1 VAL 251 HB -0.14 -0.00 0.16 -0.04 2.12 2.10 1jrqA1 VAL 251 HG13 -0.27 0.06 -0.14 -0.04 0.97 0.58 1jrqA1 VAL 251 HG23 -0.49 0.04 -0.11 -0.04 0.95 0.34 1jrqA1 GLY 252 H -0.01 0.01 -0.13 -0.55 8.43 7.76 1jrqA1 GLY 252 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1jrqA1 GLY 252 HA3 -0.02 0.22 0.58 -0.51 4.01 4.29 1jrqA1 ASP 253 H 0.02 0.02 -0.14 -0.55 8.40 7.75 1jrqA1 ASP 253 HA -0.03 0.32 0.84 -0.75 4.63 5.01 1jrqA1 ASP 253 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1jrqA1 ASP 253 HB3 0.05 0.12 -0.04 -0.04 2.70 2.78 1jrqA1 GLY 254 H -0.00 0.03 -0.22 -0.55 8.43 7.69 1jrqA1 GLY 254 HA2 -0.02 0.05 0.26 -0.51 4.01 3.78 1jrqA1 GLY 254 HA3 -0.16 0.13 0.41 -0.51 4.01 3.87 1jrqA1 ASN 255 H 0.06 -0.05 -0.57 -0.55 8.53 7.42 1jrqA1 ASN 255 HA 0.14 0.24 0.89 -0.75 4.76 5.28 1jrqA1 ASN 255 HB2 -0.00 -0.02 -0.17 -0.04 2.88 2.65 1jrqA1 ASN 255 HB3 0.06 -0.02 -0.05 -0.04 2.79 2.74 1jrqA1 ASN 255 HD21 -0.35 0.06 0.03 -0.04 7.03 6.72 1jrqA1 ASN 255 HD22 -0.11 0.59 0.14 -0.04 7.74 8.31 1jrqA1 TYR 256 H -0.05 0.21 -0.11 -0.55 8.29 7.78 1jrqA1 TYR 256 HA 0.24 0.16 0.37 -0.75 4.56 4.58 1jrqA1 TYR 256 HB2 -0.08 0.07 -0.17 -0.04 3.06 2.84 1jrqA1 TYR 256 HB3 -0.06 -0.09 -0.03 -0.04 2.98 2.75 1jrqA1 TYR 256 HD2 -0.64 -0.02 -0.26 -0.04 7.15 6.20 1jrqA1 TYR 256 HE2 -1.21 0.03 -0.11 -0.04 6.85 5.52 1jrqA1 TRP 257 H -0.52 0.04 -0.45 -0.55 7.97 6.49 1jrqA1 TRP 257 HA -0.63 0.06 0.25 -0.75 4.62 3.55 1jrqA1 TRP 257 HB2 -0.17 0.03 -0.07 -0.04 3.23 2.98 1jrqA1 TRP 257 HB3 -0.09 0.12 -0.01 -0.04 3.23 3.21 1jrqA1 TRP 257 HD1 -0.43 -0.02 -0.01 -0.04 7.22 6.72 1jrqA1 TRP 257 HE1 -0.40 0.05 -0.08 -0.04 10.20 9.73 1jrqA1 TRP 257 HE3 -0.33 0.03 -0.03 -0.04 7.59 7.22 1jrqA1 TRP 257 HZ2 0.01 0.02 -0.25 -0.04 7.44 7.17 1jrqA1 TRP 257 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.07 1jrqA1 TRP 257 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 1jrqA1 ALA 258 H 0.10 0.41 -0.45 -0.55 8.40 7.91 1jrqA1 ALA 258 HA 0.59 0.09 0.56 -0.75 4.34 4.83 1jrqA1 ALA 258 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1jrqA1 HIS 259 H 0.28 0.44 -0.46 -0.55 8.41 8.13 1jrqA1 HIS 259 HA 0.22 0.29 0.89 -0.75 4.63 5.28 1jrqA1 HIS 259 HB2 0.20 -0.02 0.33 -0.04 3.26 3.74 1jrqA1 HIS 259 HB3 0.15 -0.01 0.14 -0.04 3.20 3.43 1jrqA1 HIS 259 HD2 0.14 -0.11 -0.06 -0.04 6.97 6.91 1jrqA1 HIS 259 HE1 0.12 0.28 -0.57 -0.04 7.75 7.53 1jrqA1 PRO 260 HA -0.02 0.12 0.56 -0.51 4.44 4.58 1jrqA1 PRO 260 HB2 0.08 -0.16 -0.07 -0.04 2.28 2.09 1jrqA1 PRO 260 HB3 0.18 0.15 0.09 -0.04 2.02 2.39 1jrqA1 PRO 260 HG2 0.14 -0.02 0.06 -0.04 2.03 2.17 1jrqA1 PRO 260 HG3 0.19 0.01 -0.25 -0.04 2.03 1.94 1jrqA1 PRO 260 HD2 0.20 0.25 -0.08 -0.04 3.68 4.00 1jrqA1 PRO 260 HD3 0.32 0.21 -0.23 -0.04 3.65 3.91 1jrqA1 ILE 261 H -0.19 0.60 0.26 -0.55 8.25 8.37 1jrqA1 ILE 261 HA 0.01 0.16 0.73 -0.75 4.18 4.33 1jrqA1 ILE 261 HB -0.07 0.00 0.10 -0.04 1.89 1.88 1jrqA1 ILE 261 HG12 0.01 0.02 -0.10 -0.04 1.49 1.39 1jrqA1 ILE 261 HG13 0.03 0.04 -0.30 -0.04 1.21 0.95 1jrqA1 ILE 261 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1jrqA1 ILE 261 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.55 1jrqA1 GLU 262 H 0.03 0.28 -0.12 -0.55 8.60 8.24 1jrqA1 GLU 262 HA 0.03 -0.01 0.58 -0.75 4.29 4.13 1jrqA1 GLU 262 HB2 0.10 -0.02 0.14 -0.04 2.09 2.26 1jrqA1 GLU 262 HB3 0.07 0.06 0.03 -0.04 1.99 2.10 1jrqA1 GLU 262 HG2 0.15 0.28 0.08 -0.04 2.34 2.81 1jrqA1 GLU 262 HG3 0.15 -0.06 -0.01 -0.04 2.34 2.38 1jrqA1 ASN 263 H 0.08 0.05 0.19 -0.55 8.53 8.30 1jrqA1 ASN 263 HA 0.07 -0.16 0.31 -0.75 4.76 4.23 1jrqA1 ASN 263 HB2 0.03 0.53 0.07 -0.04 2.88 3.47 1jrqA1 ASN 263 HB3 0.04 -0.25 0.24 -0.04 2.79 2.77 1jrqA1 ASN 263 HD21 0.07 -0.08 -0.09 -0.04 7.03 6.89 1jrqA1 ASN 263 HD22 0.05 0.38 -0.21 -0.04 7.74 7.91 1jrqA1 LEU 264 H -0.02 0.21 -0.10 -0.55 8.37 7.91 1jrqA1 LEU 264 HA -0.03 0.24 0.98 -0.75 4.35 4.79 1jrqA1 LEU 264 HB2 -0.08 0.07 -0.14 -0.04 1.64 1.44 1jrqA1 LEU 264 HB3 -0.06 0.12 0.10 -0.04 1.64 1.76 1jrqA1 LEU 264 HG -0.03 -0.05 -0.22 -0.04 1.64 1.30 1jrqA1 LEU 264 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.73 1jrqA1 LEU 264 HD23 -0.46 -0.00 -0.13 -0.04 0.89 0.26 1jrqA1 VAL 265 H 0.00 0.68 0.25 -0.55 8.24 8.63 1jrqA1 VAL 265 HA 0.02 0.42 1.21 -0.75 4.13 5.03 1jrqA1 VAL 265 HB -0.02 -0.08 0.02 -0.04 2.12 1.99 1jrqA1 VAL 265 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.63 1jrqA1 VAL 265 HG23 0.03 0.04 -0.33 -0.04 0.95 0.64 1jrqA1 ALA 266 H 0.01 0.44 0.35 -0.55 8.40 8.65 1jrqA1 ALA 266 HA 0.02 0.25 1.18 -0.75 4.34 5.04 1jrqA1 ALA 266 HB3 0.05 -0.02 0.03 -0.04 1.41 1.43 1jrqA1 VAL 267 H -0.04 0.72 0.38 -0.55 8.24 8.74 1jrqA1 VAL 267 HA -0.12 0.24 1.03 -0.75 4.13 4.52 1jrqA1 VAL 267 HB -0.07 -0.09 0.12 -0.04 2.12 2.04 1jrqA1 VAL 267 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1jrqA1 VAL 267 HG23 -0.13 0.03 -0.18 -0.04 0.95 0.62 1jrqA1 VAL 268 H -0.09 0.82 0.35 -0.55 8.24 8.77 1jrqA1 VAL 268 HA -0.06 0.15 0.96 -0.75 4.13 4.42 1jrqA1 VAL 268 HB -0.09 0.06 0.04 -0.04 2.12 2.09 1jrqA1 VAL 268 HG13 -0.07 -0.03 -0.43 -0.04 0.97 0.41 1jrqA1 VAL 268 HG23 -0.11 0.00 -0.25 -0.04 0.95 0.56 1jrqA1 ASP 269 H -0.05 0.67 0.26 -0.55 8.40 8.73 1jrqA1 ASP 269 HA -0.04 0.25 0.79 -0.75 4.63 4.87 1jrqA1 ASP 269 HB2 -0.03 0.06 0.05 -0.04 2.71 2.76 1jrqA1 ASP 269 HB3 -0.03 0.00 0.21 -0.04 2.70 2.84 1jrqA1 LEU 270 H -0.04 0.65 0.24 -0.55 8.37 8.66 1jrqA1 LEU 270 HA -0.04 0.05 0.38 -0.75 4.35 3.99 1jrqA1 LEU 270 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 1jrqA1 LEU 270 HB3 -0.03 0.01 0.01 -0.04 1.64 1.58 1jrqA1 LEU 270 HG -0.06 0.05 -0.10 -0.04 1.64 1.49 1jrqA1 LEU 270 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.75 1jrqA1 LEU 270 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1jrqA1 GLU 271 H -0.03 0.07 -0.13 -0.55 8.60 7.96 1jrqA1 GLU 271 HA -0.02 0.20 0.61 -0.75 4.29 4.33 1jrqA1 GLU 271 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 1jrqA1 GLU 271 HB3 -0.02 0.05 0.01 -0.04 1.99 2.00 1jrqA1 GLU 271 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.19 1jrqA1 GLU 271 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 1jrqA1 GLN 272 H -0.02 0.01 -0.16 -0.55 8.47 7.75 1jrqA1 GLN 272 HA -0.01 0.14 0.54 -0.75 4.36 4.28 1jrqA1 GLN 272 HB2 -0.02 0.01 -0.03 -0.04 2.15 2.07 1jrqA1 GLN 272 HB3 -0.01 0.04 0.02 -0.04 2.02 2.02 1jrqA1 GLN 272 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 1jrqA1 GLN 272 HG3 -0.02 -0.14 -0.00 -0.04 2.39 2.19 1jrqA1 GLN 272 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1jrqA1 GLN 272 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1jrqA1 LYS 273 H -0.03 0.10 -0.41 -0.55 8.42 7.53 1jrqA1 LYS 273 HA -0.03 -0.02 0.24 -0.75 4.32 3.75 1jrqA1 LYS 273 HB2 -0.01 0.19 -0.33 -0.04 1.87 1.68 1jrqA1 LYS 273 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.85 1jrqA1 LYS 273 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1jrqA1 LYS 273 HG3 -0.01 0.15 -0.19 -0.04 1.46 1.36 1jrqA1 LYS 273 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.57 1jrqA1 LYS 273 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1jrqA1 LYS 273 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1jrqA1 LYS 273 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1jrqA1 LYS 274 H -0.03 0.29 0.03 -0.55 8.42 8.15 1jrqA1 LYS 274 HA -0.03 0.11 0.46 -0.75 4.32 4.11 1jrqA1 LYS 274 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 1jrqA1 LYS 274 HB3 -0.02 0.25 -0.30 -0.04 1.79 1.67 1jrqA1 LYS 274 HG2 -0.02 -0.16 -0.28 -0.04 1.46 0.96 1jrqA1 LYS 274 HG3 -0.02 0.00 -0.50 -0.04 1.46 0.90 1jrqA1 LYS 274 HD2 -0.01 0.08 -0.11 -0.04 1.69 1.61 1jrqA1 LYS 274 HD3 -0.01 -0.08 -0.10 -0.04 1.68 1.45 1jrqA1 LYS 274 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1jrqA1 LYS 274 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1jrqA1 ILE 275 H -0.03 0.17 0.11 -0.55 8.25 7.95 1jrqA1 ILE 275 HA -0.05 0.11 0.57 -0.75 4.18 4.06 1jrqA1 ILE 275 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 1jrqA1 ILE 275 HG12 -0.08 0.02 -0.13 -0.04 1.49 1.26 1jrqA1 ILE 275 HG13 -0.06 0.04 -0.05 -0.04 1.21 1.10 1jrqA1 ILE 275 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1jrqA1 ILE 275 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.78 1jrqA1 VAL 276 H -0.04 0.77 0.44 -0.55 8.24 8.87 1jrqA1 VAL 276 HA -0.02 0.24 1.03 -0.75 4.13 4.63 1jrqA1 VAL 276 HB -0.02 -0.01 0.18 -0.04 2.12 2.22 1jrqA1 VAL 276 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 1jrqA1 VAL 276 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 1jrqA1 LYS 277 H -0.02 0.16 0.03 -0.55 8.42 8.04 1jrqA1 LYS 277 HA -0.01 0.05 0.42 -0.75 4.32 4.02 1jrqA1 LYS 277 HB2 -0.03 0.27 0.01 -0.04 1.87 2.08 1jrqA1 LYS 277 HB3 -0.05 -0.10 -0.08 -0.04 1.79 1.52 1jrqA1 LYS 277 HG2 -0.02 0.02 -0.27 -0.04 1.46 1.15 1jrqA1 LYS 277 HG3 -0.02 0.02 0.06 -0.04 1.46 1.47 1jrqA1 LYS 277 HD2 -0.05 -0.06 -0.13 -0.04 1.69 1.40 1jrqA1 LYS 277 HD3 -0.03 0.01 -0.12 -0.04 1.68 1.50 1jrqA1 LYS 277 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1jrqA1 LYS 277 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1jrqA1 ILE 278 H -0.01 0.28 0.16 -0.55 8.25 8.13 1jrqA1 ILE 278 HA 0.02 0.24 1.08 -0.75 4.18 4.76 1jrqA1 ILE 278 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 1jrqA1 ILE 278 HG12 0.13 0.06 -0.02 -0.04 1.49 1.62 1jrqA1 ILE 278 HG13 0.05 -0.11 -0.35 -0.04 1.21 0.76 1jrqA1 ILE 278 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.66 1jrqA1 ILE 278 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 1jrqA1 GLU 279 H -0.00 0.95 0.38 -0.55 8.60 9.39 1jrqA1 GLU 279 HA -0.00 0.12 0.93 -0.75 4.29 4.58 1jrqA1 GLU 279 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1jrqA1 GLU 279 HB3 0.02 0.00 0.00 -0.04 1.99 1.97 1jrqA1 GLU 279 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 1jrqA1 GLU 279 HG3 -0.03 -0.08 -0.34 -0.04 2.34 1.85 1jrqA1 GLU 280 H -0.00 0.20 0.19 -0.55 8.60 8.45 1jrqA1 GLU 280 HA -0.01 0.39 1.09 -0.75 4.29 5.00 1jrqA1 GLU 280 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 1jrqA1 GLU 280 HB3 -0.03 0.13 0.07 -0.04 1.99 2.12 1jrqA1 GLU 280 HG2 -0.05 0.09 -0.23 -0.04 2.34 2.11 1jrqA1 GLU 280 HG3 -0.02 -0.07 -0.36 -0.04 2.34 1.84 1jrqA1 GLY 281 H 0.01 0.60 0.32 -0.55 8.43 8.81 1jrqA1 GLY 281 HA2 0.02 0.09 0.83 -0.51 4.01 4.44 1jrqA1 GLY 281 HA3 0.04 -0.09 0.40 -0.51 4.01 3.84 1jrqA1 PRO 282 HA 0.01 0.01 0.39 -0.51 4.44 4.34 1jrqA1 PRO 282 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 1jrqA1 PRO 282 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1jrqA1 PRO 282 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1jrqA1 PRO 282 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 1jrqA1 PRO 282 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 1jrqA1 PRO 282 HD3 0.03 0.11 0.23 -0.04 3.65 3.98 1jrqA1 VAL 283 H 0.00 0.05 0.15 -0.55 8.24 7.90 1jrqA1 VAL 283 HA 0.00 0.23 0.67 -0.75 4.13 4.27 1jrqA1 VAL 283 HB -0.00 -0.10 0.14 -0.04 2.12 2.12 1jrqA1 VAL 283 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.73 1jrqA1 VAL 283 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 1jrqA1 VAL 284 H 0.01 0.33 0.11 -0.55 8.24 8.15 1jrqA1 VAL 284 HA 0.02 0.12 0.81 -0.75 4.13 4.33 1jrqA1 VAL 284 HB 0.04 -0.02 -0.02 -0.04 2.12 2.08 1jrqA1 VAL 284 HG13 0.04 0.06 -0.43 -0.04 0.97 0.60 1jrqA1 VAL 284 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 1jrqA1 PRO 285 HA 0.03 0.10 0.42 -0.51 4.44 4.48 1jrqA1 PRO 285 HB2 0.04 0.02 -0.05 -0.04 2.28 2.25 1jrqA1 PRO 285 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1jrqA1 PRO 285 HG2 0.02 -0.03 0.05 -0.04 2.03 2.04 1jrqA1 PRO 285 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1jrqA1 PRO 285 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 1jrqA1 PRO 285 HD3 0.02 0.20 0.16 -0.04 3.65 3.99 1jrqA1 VAL 286 H 0.04 0.09 0.18 -0.55 8.24 8.00 1jrqA1 VAL 286 HA 0.09 0.24 0.49 -0.75 4.13 4.19 1jrqA1 VAL 286 HB 0.07 -0.14 0.04 -0.04 2.12 2.05 1jrqA1 VAL 286 HG13 0.17 0.07 -0.29 -0.04 0.97 0.87 1jrqA1 VAL 286 HG23 0.05 0.02 0.03 -0.04 0.95 1.01 1jrqA1 PRO 287 HA 0.13 -0.08 0.45 -0.51 4.44 4.43 1jrqA1 PRO 287 HB2 0.17 0.19 0.14 -0.04 2.28 2.74 1jrqA1 PRO 287 HB3 0.12 0.04 0.10 -0.04 2.02 2.24 1jrqA1 PRO 287 HG2 0.11 0.01 0.09 -0.04 2.03 2.20 1jrqA1 PRO 287 HG3 0.09 0.10 0.19 -0.04 2.03 2.36 1jrqA1 PRO 287 HD2 0.18 0.06 0.22 -0.04 3.68 4.09 1jrqA1 PRO 287 HD3 0.11 0.17 0.32 -0.04 3.65 4.20 1jrqA1 MET 288 H 0.14 0.01 0.21 -0.55 8.47 8.28 1jrqA1 MET 288 HA 0.20 0.30 1.02 -0.75 4.52 5.28 1jrqA1 MET 288 HB2 0.08 -0.08 0.07 -0.04 2.15 2.18 1jrqA1 MET 288 HB3 0.05 -0.06 0.02 -0.04 2.03 1.99 1jrqA1 MET 288 HG2 0.09 0.46 -0.06 -0.04 2.63 3.07 1jrqA1 MET 288 HG3 0.05 -0.09 -0.00 -0.04 2.56 2.47 1jrqA1 MET 288 HE3 0.04 0.02 -0.28 -0.04 2.10 1.84 1jrqA1 THR 289 H 0.18 0.02 0.02 -0.55 8.28 7.95 1jrqA1 THR 289 HA 0.13 -0.06 0.39 -0.75 4.39 4.09 1jrqA1 THR 289 HB 0.19 0.06 0.02 -0.04 4.32 4.56 1jrqA1 THR 289 HG23 0.12 0.04 -0.05 -0.04 1.22 1.30 1jrqA1 ALA 290 H 0.11 0.03 0.17 -0.55 8.40 8.16 1jrqA1 ALA 290 HA 0.20 -0.01 0.37 -0.75 4.34 4.15 1jrqA1 ALA 290 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1jrqA1 ARG 291 H 0.14 0.04 0.02 -0.55 8.46 8.11 1jrqA1 ARG 291 HA -0.01 0.18 0.77 -0.75 4.34 4.53 1jrqA1 ARG 291 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.93 1jrqA1 ARG 291 HB3 -0.23 -0.02 0.14 -0.04 1.80 1.65 1jrqA1 ARG 291 HG2 0.17 0.26 -0.44 -0.04 1.67 1.62 1jrqA1 ARG 291 HG3 0.33 -0.03 -0.07 -0.04 1.67 1.86 1jrqA1 ARG 291 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.19 1jrqA1 ARG 291 HD3 0.08 0.23 0.03 -0.04 3.22 3.52 1jrqA1 PRO 292 HA -0.21 0.14 0.46 -0.51 4.44 4.33 1jrqA1 PRO 292 HB2 -0.15 -0.21 -0.06 -0.04 2.28 1.81 1jrqA1 PRO 292 HB3 -0.14 0.21 0.16 -0.04 2.02 2.21 1jrqA1 PRO 292 HG2 -0.05 0.00 -0.01 -0.04 2.03 1.93 1jrqA1 PRO 292 HG3 -0.05 0.05 0.01 -0.04 2.03 2.00 1jrqA1 PRO 292 HD2 -0.01 0.25 -0.13 -0.04 3.68 3.75 1jrqA1 PRO 292 HD3 0.00 -0.02 -0.15 -0.04 3.65 3.43 1jrqA1 PHE 293 H -0.78 0.12 0.18 -0.55 8.34 7.30 1jrqA1 PHE 293 HA -0.13 0.25 0.85 -0.75 4.62 4.84 1jrqA1 PHE 293 HB2 -0.14 0.01 0.02 -0.04 3.15 3.00 1jrqA1 PHE 293 HB3 -0.22 0.13 -0.16 -0.04 3.06 2.77 1jrqA1 PHE 293 HD2 -0.13 0.04 -0.21 -0.04 7.28 6.94 1jrqA1 PHE 293 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 1jrqA1 PHE 293 HZ -0.02 0.01 0.04 -0.04 7.32 7.30 1jrqA1 ASP 294 H -0.45 -0.01 0.05 -0.55 8.40 7.45 1jrqA1 ASP 294 HA 0.01 0.32 0.76 -0.75 4.63 4.96 1jrqA1 ASP 294 HB2 -0.10 0.08 0.17 -0.04 2.71 2.82 1jrqA1 ASP 294 HB3 -0.39 0.04 0.08 -0.04 2.70 2.39 1jrqA1 GLY 295 H -0.06 0.15 -0.44 -0.55 8.43 7.53 1jrqA1 GLY 295 HA2 -0.03 0.03 0.18 -0.51 4.01 3.68 1jrqA1 GLY 295 HA3 -0.02 0.20 0.40 -0.51 4.01 4.07 1jrqA1 ARG 296 H -0.08 0.02 -0.44 -0.55 8.46 7.41 1jrqA1 ARG 296 HA -0.04 0.12 0.32 -0.75 4.34 3.99 1jrqA1 ARG 296 HB2 -0.04 0.04 0.03 -0.04 1.90 1.88 1jrqA1 ARG 296 HB3 -0.07 0.02 0.02 -0.04 1.80 1.73 1jrqA1 ARG 296 HG2 -0.09 -0.16 -0.03 -0.04 1.67 1.35 1jrqA1 ARG 296 HG3 -0.05 0.07 -0.18 -0.04 1.67 1.47 1jrqA1 ARG 296 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.11 1jrqA1 ARG 296 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.12 1jrqA1 ASP 297 H -0.04 -0.04 -0.47 -0.55 8.40 7.30 1jrqA1 ASP 297 HA -0.01 0.20 0.78 -0.75 4.63 4.85 1jrqA1 ASP 297 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 1jrqA1 ASP 297 HB3 -0.02 -0.03 -0.03 -0.04 2.70 2.58 1jrqA1 ARG 298 H -0.02 0.71 -0.28 -0.55 8.46 8.32 1jrqA1 ARG 298 HA -0.01 0.20 0.91 -0.75 4.34 4.70 1jrqA1 ARG 298 HB2 -0.01 0.01 -0.11 -0.04 1.90 1.74 1jrqA1 ARG 298 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 1jrqA1 ARG 298 HG2 -0.02 -0.25 -0.51 -0.04 1.67 0.85 1jrqA1 ARG 298 HG3 -0.02 0.01 -0.15 -0.04 1.67 1.48 1jrqA1 ARG 298 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1jrqA1 ARG 298 HD3 -0.00 0.13 -0.09 -0.04 3.22 3.21 1jrqA1 VAL 299 H -0.00 0.26 0.08 -0.55 8.24 8.02 1jrqA1 VAL 299 HA -0.00 0.15 0.78 -0.75 4.13 4.31 1jrqA1 VAL 299 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1jrqA1 VAL 299 HG13 0.00 0.04 -0.07 -0.04 0.97 0.90 1jrqA1 VAL 299 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.71 1jrqA1 ALA 300 H -0.00 0.13 0.06 -0.55 8.40 8.03 1jrqA1 ALA 300 HA 0.00 0.11 0.56 -0.75 4.34 4.26 1jrqA1 ALA 300 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1jrqA1 PRO 301 HA 0.00 0.00 0.45 -0.51 4.44 4.39 1jrqA1 PRO 301 HB2 0.00 0.08 -0.02 -0.04 2.28 2.31 1jrqA1 PRO 301 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 1jrqA1 PRO 301 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1jrqA1 PRO 301 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1jrqA1 PRO 301 HD2 0.00 0.11 0.18 -0.04 3.68 3.92 1jrqA1 PRO 301 HD3 0.00 0.13 0.26 -0.04 3.65 4.00 1jrqA1 ALA 302 H 0.00 0.03 0.16 -0.55 8.40 8.05 1jrqA1 ALA 302 HA 0.00 0.08 0.42 -0.75 4.34 4.09 1jrqA1 ALA 302 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1jrqA1 VAL 303 H 0.00 0.22 0.17 -0.55 8.24 8.08 1jrqA1 VAL 303 HA 0.00 0.10 0.81 -0.75 4.13 4.28 1jrqA1 VAL 303 HB 0.00 -0.05 0.04 -0.04 2.12 2.08 1jrqA1 VAL 303 HG13 0.00 0.08 -0.12 -0.04 0.97 0.90 1jrqA1 VAL 303 HG23 0.00 0.05 -0.21 -0.04 0.95 0.76 1jrqA1 LYS 304 H 0.00 0.10 0.11 -0.55 8.42 8.08 1jrqA1 LYS 304 HA 0.00 0.04 0.45 -0.75 4.32 4.06 1jrqA1 LYS 304 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 1jrqA1 LYS 304 HB3 -0.00 0.12 -0.04 -0.04 1.79 1.83 1jrqA1 LYS 304 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1jrqA1 LYS 304 HG3 -0.00 0.02 0.08 -0.04 1.46 1.51 1jrqA1 LYS 304 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1jrqA1 LYS 304 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1jrqA1 LYS 304 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1jrqA1 LYS 304 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1jrqA1 PRO 305 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1jrqA1 PRO 305 HB2 0.01 -0.01 -0.13 -0.04 2.28 2.12 1jrqA1 PRO 305 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1jrqA1 PRO 305 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1jrqA1 PRO 305 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1jrqA1 PRO 305 HD2 0.00 0.03 0.24 -0.04 3.68 3.92 1jrqA1 PRO 305 HD3 0.01 0.17 0.23 -0.04 3.65 4.01 1jrqA1 MET 306 H 0.01 0.29 0.18 -0.55 8.47 8.40 1jrqA1 MET 306 HA 0.01 0.14 0.82 -0.75 4.52 4.73 1jrqA1 MET 306 HB2 0.00 0.07 -0.07 -0.04 2.15 2.12 1jrqA1 MET 306 HB3 0.00 0.01 0.06 -0.04 2.03 2.06 1jrqA1 MET 306 HG2 0.01 -0.04 -0.40 -0.04 2.63 2.16 1jrqA1 MET 306 HG3 0.00 -0.00 0.00 -0.04 2.56 2.52 1jrqA1 MET 306 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1jrqA1 GLN 307 H 0.02 0.26 0.15 -0.55 8.47 8.35 1jrqA1 GLN 307 HA 0.03 0.21 0.90 -0.75 4.36 4.75 1jrqA1 GLN 307 HB2 0.05 -0.03 -0.12 -0.04 2.15 2.01 1jrqA1 GLN 307 HB3 0.06 0.04 -0.07 -0.04 2.02 2.02 1jrqA1 GLN 307 HG2 0.04 0.10 -0.19 -0.04 2.40 2.31 1jrqA1 GLN 307 HG3 0.03 -0.09 -0.36 -0.04 2.39 1.93 1jrqA1 GLN 307 HE21 0.05 -0.01 -0.09 -0.04 6.97 6.87 1jrqA1 GLN 307 HE22 0.03 -0.01 -0.13 -0.04 7.69 7.55 1jrqA1 ILE 308 H 0.04 0.24 0.04 -0.55 8.25 8.01 1jrqA1 ILE 308 HA 0.03 0.16 0.80 -0.75 4.18 4.41 1jrqA1 ILE 308 HB 0.03 -0.13 0.11 -0.04 1.89 1.86 1jrqA1 ILE 308 HG12 0.02 0.09 -0.10 -0.04 1.49 1.46 1jrqA1 ILE 308 HG13 0.01 -0.07 -0.25 -0.04 1.21 0.86 1jrqA1 ILE 308 HG23 0.06 0.03 -0.07 -0.04 0.93 0.90 1jrqA1 ILE 308 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1jrqA1 ILE 309 H 0.03 0.20 0.04 -0.55 8.25 7.97 1jrqA1 ILE 309 HA 0.10 0.28 0.99 -0.75 4.18 4.79 1jrqA1 ILE 309 HB 0.00 0.00 -0.09 -0.04 1.89 1.77 1jrqA1 ILE 309 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 1jrqA1 ILE 309 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.07 1jrqA1 ILE 309 HG23 0.18 0.00 -0.30 -0.04 0.93 0.77 1jrqA1 ILE 309 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.75 1jrqA1 GLU 310 H 0.01 0.23 -0.06 -0.55 8.60 8.23 1jrqA1 GLU 310 HA -0.07 0.13 0.68 -0.75 4.29 4.27 1jrqA1 GLU 310 HB2 0.02 0.01 0.08 -0.04 2.09 2.17 1jrqA1 GLU 310 HB3 -0.02 0.30 0.09 -0.04 1.99 2.33 1jrqA1 GLU 310 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 1jrqA1 GLU 310 HG3 0.05 -0.08 -0.55 -0.04 2.34 1.72 1jrqA1 PRO 311 HA -1.21 0.06 0.40 -0.51 4.44 3.19 1jrqA1 PRO 311 HB2 -0.29 0.04 -0.04 -0.04 2.28 1.95 1jrqA1 PRO 311 HB3 -0.83 0.00 0.03 -0.04 2.02 1.18 1jrqA1 PRO 311 HG2 -0.18 0.06 -0.01 -0.04 2.03 1.86 1jrqA1 PRO 311 HG3 -0.21 0.04 -0.03 -0.04 2.03 1.78 1jrqA1 PRO 311 HD2 -0.15 0.21 0.02 -0.04 3.68 3.72 1jrqA1 PRO 311 HD3 -0.28 0.04 -0.36 -0.04 3.65 3.01 1jrqA1 GLU 312 H -0.12 0.12 -0.41 -0.55 8.60 7.64 1jrqA1 GLU 312 HA -0.03 0.14 0.76 -0.75 4.29 4.41 1jrqA1 GLU 312 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.96 1jrqA1 GLU 312 HB3 -0.03 0.08 0.15 -0.04 1.99 2.15 1jrqA1 GLU 312 HG2 -0.03 0.10 -0.10 -0.04 2.34 2.27 1jrqA1 GLU 312 HG3 -0.06 -0.13 -0.33 -0.04 2.34 1.78 1jrqA1 GLY 313 H -0.03 0.39 -0.15 -0.55 8.43 8.09 1jrqA1 GLY 313 HA2 0.00 0.14 0.44 -0.51 4.01 4.08 1jrqA1 GLY 313 HA3 -0.02 0.19 0.86 -0.51 4.01 4.53 1jrqA1 LYS 314 H -0.13 0.10 0.22 -0.55 8.42 8.05 1jrqA1 LYS 314 HA -0.14 0.12 0.80 -0.75 4.32 4.34 1jrqA1 LYS 314 HB2 -0.68 0.23 0.14 -0.04 1.87 1.53 1jrqA1 LYS 314 HB3 -1.28 -0.17 0.18 -0.04 1.79 0.49 1jrqA1 LYS 314 HG2 -0.21 -0.05 0.12 -0.04 1.46 1.28 1jrqA1 LYS 314 HG3 -0.50 0.02 0.02 -0.04 1.46 0.95 1jrqA1 LYS 314 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 1jrqA1 LYS 314 HD3 -0.06 -0.04 -0.26 -0.04 1.68 1.29 1jrqA1 LYS 314 HE2 0.07 -0.05 -0.22 -0.04 2.99 2.75 1jrqA1 LYS 314 HE3 0.16 0.09 -0.03 -0.04 2.99 3.17 1jrqA1 ASN 315 H -0.02 0.07 0.18 -0.55 8.53 8.22 1jrqA1 ASN 315 HA 0.04 0.20 0.61 -0.75 4.76 4.86 1jrqA1 ASN 315 HB2 0.48 -0.05 0.07 -0.04 2.88 3.34 1jrqA1 ASN 315 HB3 0.09 -0.04 0.12 -0.04 2.79 2.93 1jrqA1 ASN 315 HD21 0.11 0.02 -0.02 -0.04 7.03 7.09 1jrqA1 ASN 315 HD22 0.28 -0.04 0.01 -0.04 7.74 7.95 1jrqA1 TYR 316 H -0.40 -0.08 -0.08 -0.55 8.29 7.18 1jrqA1 TYR 316 HA 0.21 0.37 1.14 -0.75 4.56 5.53 1jrqA1 TYR 316 HB2 -0.01 0.10 -0.03 -0.04 3.06 3.09 1jrqA1 TYR 316 HB3 0.18 -0.08 -0.01 -0.04 2.98 3.03 1jrqA1 TYR 316 HD2 -0.10 0.02 -0.18 -0.04 7.15 6.86 1jrqA1 TYR 316 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.65 1jrqA1 THR 317 H 0.20 0.51 0.40 -0.55 8.28 8.85 1jrqA1 THR 317 HA -0.02 0.34 1.01 -0.75 4.39 4.97 1jrqA1 THR 317 HB 0.10 -0.09 0.10 -0.04 4.32 4.40 1jrqA1 THR 317 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1jrqA1 ILE 318 H -0.14 0.78 0.39 -0.55 8.25 8.73 1jrqA1 ILE 318 HA -0.09 0.31 0.91 -0.75 4.18 4.56 1jrqA1 ILE 318 HB -0.60 -0.05 0.12 -0.04 1.89 1.32 1jrqA1 ILE 318 HG12 -0.17 0.03 -0.18 -0.04 1.49 1.13 1jrqA1 ILE 318 HG13 -0.10 -0.05 -0.49 -0.04 1.21 0.52 1jrqA1 ILE 318 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1jrqA1 ILE 318 HD13 -0.26 -0.02 -0.13 -0.04 0.88 0.43 1jrqA1 THR 319 H -0.01 0.77 0.13 -0.55 8.28 8.62 1jrqA1 THR 319 HA 0.07 0.31 0.86 -0.75 4.39 4.88 1jrqA1 THR 319 HB 0.04 -0.05 0.20 -0.04 4.32 4.47 1jrqA1 THR 319 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 1jrqA1 GLY 320 H 0.10 0.30 0.11 -0.55 8.43 8.39 1jrqA1 GLY 320 HA2 0.05 0.03 0.38 -0.51 4.01 3.97 1jrqA1 GLY 320 HA3 0.05 0.00 0.60 -0.51 4.01 4.15 1jrqA1 ASP 321 H -0.02 0.11 0.29 -0.55 8.40 8.22 1jrqA1 ASP 321 HA -0.15 0.23 0.83 -0.75 4.63 4.78 1jrqA1 ASP 321 HB2 -0.48 -0.09 0.08 -0.04 2.71 2.17 1jrqA1 ASP 321 HB3 -0.55 0.38 0.27 -0.04 2.70 2.76 1jrqA1 MET 322 H -0.03 0.53 0.05 -0.55 8.47 8.47 1jrqA1 MET 322 HA -0.13 0.17 0.83 -0.75 4.52 4.63 1jrqA1 MET 322 HB2 0.06 0.16 0.29 -0.04 2.15 2.62 1jrqA1 MET 322 HB3 0.04 0.04 0.02 -0.04 2.03 2.09 1jrqA1 MET 322 HG2 0.22 0.07 -0.01 -0.04 2.63 2.88 1jrqA1 MET 322 HG3 0.24 -0.15 0.02 -0.04 2.56 2.63 1jrqA1 MET 322 HE3 0.23 0.02 -0.01 -0.04 2.10 2.29 1jrqA1 ILE 323 H -0.44 0.75 0.46 -0.55 8.25 8.46 1jrqA1 ILE 323 HA -0.20 0.33 1.13 -0.75 4.18 4.69 1jrqA1 ILE 323 HB -1.53 -0.03 0.06 -0.04 1.89 0.35 1jrqA1 ILE 323 HG12 -0.27 0.03 -0.16 -0.04 1.49 1.05 1jrqA1 ILE 323 HG13 -0.37 0.02 -0.31 -0.04 1.21 0.51 1jrqA1 ILE 323 HG23 -0.41 -0.02 -0.25 -0.04 0.93 0.22 1jrqA1 ILE 323 HD13 -0.28 -0.02 -0.11 -0.04 0.88 0.43 1jrqA1 HIS 324 H 0.04 0.64 0.38 -0.55 8.41 8.93 1jrqA1 HIS 324 HA 0.03 0.29 1.06 -0.75 4.63 5.25 1jrqA1 HIS 324 HB2 0.01 -0.01 -0.01 -0.04 3.26 3.21 1jrqA1 HIS 324 HB3 0.02 -0.05 0.18 -0.04 3.20 3.31 1jrqA1 HIS 324 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.83 1jrqA1 HIS 324 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 1jrqA1 TRP 325 H -0.16 0.73 0.10 -0.55 7.97 8.10 1jrqA1 TRP 325 HA -0.15 0.17 0.68 -0.75 4.62 4.57 1jrqA1 TRP 325 HB2 0.01 0.04 -0.24 -0.04 3.23 3.00 1jrqA1 TRP 325 HB3 0.02 -0.02 -0.07 -0.04 3.23 3.12 1jrqA1 TRP 325 HD1 0.19 -0.00 -0.33 -0.04 7.22 7.04 1jrqA1 TRP 325 HE1 0.13 -0.05 -0.10 -0.04 10.20 10.14 1jrqA1 TRP 325 HE3 0.30 0.00 -0.10 -0.04 7.59 7.75 1jrqA1 TRP 325 HZ2 0.08 -0.05 -0.25 -0.04 7.44 7.19 1jrqA1 TRP 325 HZ3 0.40 0.05 -0.38 -0.04 7.13 7.16 1jrqA1 TRP 325 HH2 0.14 0.12 -0.19 -0.04 7.19 7.21 1jrqA1 ARG 326 H -0.46 0.23 0.11 -0.55 8.46 7.78 1jrqA1 ARG 326 HA -0.41 0.05 0.37 -0.75 4.34 3.60 1jrqA1 ARG 326 HB2 -0.75 0.02 0.26 -0.04 1.90 1.39 1jrqA1 ARG 326 HB3 -0.55 0.02 0.21 -0.04 1.80 1.44 1jrqA1 ARG 326 HG2 -2.17 -0.09 -0.24 -0.04 1.67 -0.87 1jrqA1 ARG 326 HG3 -2.39 0.01 -0.11 -0.04 1.67 -0.86 1jrqA1 ARG 326 HD2 -0.46 0.01 0.04 -0.04 3.22 2.78 1jrqA1 ARG 326 HD3 -0.46 0.04 0.06 -0.04 3.22 2.82 1jrqA1 ASN 327 H -0.48 0.13 0.28 -0.55 8.53 7.92 1jrqA1 ASN 327 HA -0.32 0.15 0.77 -0.75 4.76 4.60 1jrqA1 ASN 327 HB2 -1.33 0.06 0.18 -0.04 2.88 1.75 1jrqA1 ASN 327 HB3 -1.25 -0.05 0.25 -0.04 2.79 1.70 1jrqA1 ASN 327 HD21 -0.11 -0.06 0.07 -0.04 7.03 6.88 1jrqA1 ASN 327 HD22 -0.10 0.07 0.09 -0.04 7.74 7.76 1jrqA1 TRP 328 H -0.01 0.52 -0.01 -0.55 7.97 7.92 1jrqA1 TRP 328 HA 0.05 0.28 1.02 -0.75 4.62 5.23 1jrqA1 TRP 328 HB2 0.29 0.09 0.12 -0.04 3.23 3.68 1jrqA1 TRP 328 HB3 0.24 -0.00 -0.02 -0.04 3.23 3.40 1jrqA1 TRP 328 HD1 0.49 -0.03 -0.07 -0.04 7.22 7.57 1jrqA1 TRP 328 HE1 0.51 0.55 -0.10 -0.04 10.20 11.12 1jrqA1 TRP 328 HE3 0.34 0.13 -0.00 -0.04 7.59 8.00 1jrqA1 TRP 328 HZ2 0.39 -0.07 -0.24 -0.04 7.44 7.47 1jrqA1 TRP 328 HZ3 0.28 -0.06 -0.21 -0.04 7.13 7.10 1jrqA1 TRP 328 HH2 0.26 0.12 -0.10 -0.04 7.19 7.42 1jrqA1 ASP 329 H 0.55 0.45 0.36 -0.55 8.40 9.20 1jrqA1 ASP 329 HA 0.15 0.28 0.97 -0.75 4.63 5.27 1jrqA1 ASP 329 HB2 0.25 -0.07 0.06 -0.04 2.71 2.90 1jrqA1 ASP 329 HB3 0.19 0.02 0.05 -0.04 2.70 2.92 1jrqA1 PHE 330 H -0.20 0.58 0.40 -0.55 8.34 8.56 1jrqA1 PHE 330 HA 0.08 0.37 0.59 -0.75 4.62 4.91 1jrqA1 PHE 330 HB2 -0.05 -0.01 0.08 -0.04 3.15 3.13 1jrqA1 PHE 330 HB3 0.04 0.02 -0.03 -0.04 3.06 3.06 1jrqA1 PHE 330 HD2 -0.26 -0.00 -0.35 -0.04 7.28 6.62 1jrqA1 PHE 330 HE2 -0.58 -0.01 -0.18 -0.04 7.38 6.56 1jrqA1 PHE 330 HZ -0.58 -0.02 -0.17 -0.04 7.32 6.51 1jrqA1 HIS 331 H 0.15 0.68 0.31 -0.55 8.41 9.01 1jrqA1 HIS 331 HA -0.21 0.22 0.99 -0.75 4.63 4.87 1jrqA1 HIS 331 HB2 -0.40 0.01 -0.08 -0.04 3.26 2.76 1jrqA1 HIS 331 HB3 -0.34 -0.05 0.05 -0.04 3.20 2.82 1jrqA1 HIS 331 HD2 -0.51 -0.03 -0.12 -0.04 6.97 6.26 1jrqA1 HIS 331 HE1 -0.23 0.13 -0.37 -0.04 7.75 7.23 1jrqA1 LEU 332 H -0.52 0.66 0.31 -0.55 8.37 8.28 1jrqA1 LEU 332 HA -0.20 0.34 1.10 -0.75 4.35 4.84 1jrqA1 LEU 332 HB2 -0.02 -0.03 -0.04 -0.04 1.64 1.51 1jrqA1 LEU 332 HB3 -0.21 0.04 0.17 -0.04 1.64 1.60 1jrqA1 LEU 332 HG -0.17 -0.02 -0.28 -0.04 1.64 1.13 1jrqA1 LEU 332 HD13 -0.20 0.02 -0.06 -0.04 0.93 0.65 1jrqA1 LEU 332 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1jrqA1 SER 333 H -0.22 0.57 0.37 -0.55 8.46 8.63 1jrqA1 SER 333 HA -0.18 0.13 0.91 -0.75 4.49 4.60 1jrqA1 SER 333 HB2 -0.05 -0.07 0.18 -0.04 3.95 3.97 1jrqA1 SER 333 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.82 1jrqA1 MET 334 H -0.11 0.14 0.21 -0.55 8.47 8.17 1jrqA1 MET 334 HA -0.24 0.26 0.87 -0.75 4.52 4.66 1jrqA1 MET 334 HB2 -0.12 -0.00 -0.13 -0.04 2.15 1.86 1jrqA1 MET 334 HB3 -0.08 0.00 0.03 -0.04 2.03 1.94 1jrqA1 MET 334 HG2 -0.04 -0.00 -0.25 -0.04 2.63 2.30 1jrqA1 MET 334 HG3 -0.08 -0.03 -0.39 -0.04 2.56 2.02 1jrqA1 MET 334 HE3 0.15 0.02 -0.04 -0.04 2.10 2.19 1jrqA1 ASN 335 H -0.20 0.56 0.19 -0.55 8.53 8.53 1jrqA1 ASN 335 HA -0.05 0.11 0.84 -0.75 4.76 4.90 1jrqA1 ASN 335 HB2 -0.09 0.10 -0.04 -0.04 2.88 2.81 1jrqA1 ASN 335 HB3 -0.12 0.11 0.10 -0.04 2.79 2.84 1jrqA1 ASN 335 HD21 0.03 0.01 0.03 -0.04 7.03 7.07 1jrqA1 ASN 335 HD22 -0.01 0.09 0.08 -0.04 7.74 7.86 1jrqA1 SER 336 H -0.00 0.21 0.16 -0.55 8.46 8.28 1jrqA1 SER 336 HA 0.04 0.09 0.35 -0.75 4.49 4.23 1jrqA1 SER 336 HB2 0.06 0.09 0.12 -0.04 3.95 4.18 1jrqA1 SER 336 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 1jrqA1 ARG 337 H 0.01 0.03 -0.19 -0.55 8.46 7.76 1jrqA1 ARG 337 HA 0.04 0.18 0.81 -0.75 4.34 4.61 1jrqA1 ARG 337 HB2 -0.05 0.06 0.06 -0.04 1.90 1.93 1jrqA1 ARG 337 HB3 -0.00 -0.07 0.11 -0.04 1.80 1.81 1jrqA1 ARG 337 HG2 -0.09 -0.02 -0.35 -0.04 1.67 1.17 1jrqA1 ARG 337 HG3 -0.12 0.17 -0.08 -0.04 1.67 1.60 1jrqA1 ARG 337 HD2 -0.44 0.04 -0.01 -0.04 3.22 2.77 1jrqA1 ARG 337 HD3 -0.63 -0.02 -0.05 -0.04 3.22 2.48 1jrqA1 VAL 338 H 0.00 0.08 -0.02 -0.55 8.24 7.76 1jrqA1 VAL 338 HA 0.06 0.15 0.94 -0.75 4.13 4.52 1jrqA1 VAL 338 HB -0.01 0.05 0.08 -0.04 2.12 2.20 1jrqA1 VAL 338 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.97 1jrqA1 VAL 338 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 1jrqA1 GLY 339 H -0.15 0.24 -0.16 -0.55 8.43 7.82 1jrqA1 GLY 339 HA2 -0.58 0.04 0.30 -0.51 4.01 3.26 1jrqA1 GLY 339 HA3 -1.71 0.21 0.65 -0.51 4.01 2.65 1jrqA1 PRO 340 HA -0.44 0.26 0.63 -0.51 4.44 4.38 1jrqA1 PRO 340 HB2 -0.52 0.01 -0.11 -0.04 2.28 1.62 1jrqA1 PRO 340 HB3 -0.40 0.01 0.02 -0.04 2.02 1.61 1jrqA1 PRO 340 HG2 -0.35 -0.01 0.10 -0.04 2.03 1.73 1jrqA1 PRO 340 HG3 -0.23 0.05 0.03 -0.04 2.03 1.84 1jrqA1 PRO 340 HD2 -2.36 0.21 0.29 -0.04 3.68 1.77 1jrqA1 PRO 340 HD3 -2.56 0.13 0.14 -0.04 3.65 1.33 1jrqA1 MET 341 H -0.33 0.56 0.39 -0.55 8.47 8.54 1jrqA1 MET 341 HA -0.41 0.24 0.93 -0.75 4.52 4.53 1jrqA1 MET 341 HB2 -0.21 -0.09 0.06 -0.04 2.15 1.87 1jrqA1 MET 341 HB3 -0.23 -0.00 -0.03 -0.04 2.03 1.72 1jrqA1 MET 341 HG2 -0.24 0.13 -0.34 -0.04 2.63 2.14 1jrqA1 MET 341 HG3 -0.22 0.06 -0.23 -0.04 2.56 2.13 1jrqA1 MET 341 HE3 -0.11 -0.00 -0.12 -0.04 2.10 1.82 1jrqA1 ILE 342 H -0.55 0.79 0.36 -0.55 8.25 8.30 1jrqA1 ILE 342 HA -0.22 0.21 0.83 -0.75 4.18 4.25 1jrqA1 ILE 342 HB -0.48 -0.08 0.15 -0.04 1.89 1.44 1jrqA1 ILE 342 HG12 -1.42 0.05 -0.10 -0.04 1.49 -0.02 1jrqA1 ILE 342 HG13 -1.09 -0.03 -0.08 -0.04 1.21 -0.03 1jrqA1 ILE 342 HG23 -0.17 -0.01 -0.14 -0.04 0.93 0.57 1jrqA1 ILE 342 HD13 -0.48 0.02 -0.16 -0.04 0.88 0.21 1jrqA1 SER 343 H -0.05 0.68 0.39 -0.55 8.46 8.93 1jrqA1 SER 343 HA -0.27 0.25 1.00 -0.75 4.49 4.71 1jrqA1 SER 343 HB2 -0.26 -0.07 -0.01 -0.04 3.95 3.57 1jrqA1 SER 343 HB3 -0.52 0.04 0.18 -0.04 3.93 3.59 1jrqA1 THR 344 H -0.58 0.66 0.39 -0.55 8.28 8.21 1jrqA1 THR 344 HA -0.87 -0.01 0.40 -0.75 4.39 3.16 1jrqA1 THR 344 HB -0.03 0.01 0.12 -0.04 4.32 4.38 1jrqA1 THR 344 HG23 -0.62 -0.01 -0.00 -0.04 1.22 0.54 1jrqA1 VAL 345 H 0.16 0.67 0.03 -0.55 8.24 8.55 1jrqA1 VAL 345 HA 0.40 0.40 0.87 -0.75 4.13 5.05 1jrqA1 VAL 345 HB 0.28 -0.25 0.16 -0.04 2.12 2.27 1jrqA1 VAL 345 HG13 0.49 0.00 -0.12 -0.04 0.97 1.30 1jrqA1 VAL 345 HG23 0.10 -0.00 -0.23 -0.04 0.95 0.78 1jrqA1 THR 346 H 0.47 0.62 0.45 -0.55 8.28 9.28 1jrqA1 THR 346 HA 0.37 0.18 1.07 -0.75 4.39 5.25 1jrqA1 THR 346 HB 0.21 -0.08 -0.19 -0.04 4.32 4.22 1jrqA1 THR 346 HG23 0.41 -0.01 -0.43 -0.04 1.22 1.15 1jrqA1 TYR 347 H 0.27 0.59 0.30 -0.55 8.29 8.89 1jrqA1 TYR 347 HA -0.24 0.28 0.92 -0.75 4.56 4.76 1jrqA1 TYR 347 HB2 -0.36 0.00 -0.04 -0.04 3.06 2.62 1jrqA1 TYR 347 HB3 0.10 -0.03 0.10 -0.04 2.98 3.12 1jrqA1 TYR 347 HD2 -0.85 -0.04 -0.37 -0.04 7.15 5.85 1jrqA1 TYR 347 HE2 -0.26 0.02 -0.04 -0.04 6.85 6.53 1jrqA1 ASN 348 H -0.42 0.92 0.30 -0.55 8.53 8.79 1jrqA1 ASN 348 HA 0.06 0.09 0.38 -0.75 4.76 4.53 1jrqA1 ASN 348 HB2 -0.03 0.11 0.01 -0.04 2.88 2.93 1jrqA1 ASN 348 HB3 -0.14 -0.05 0.20 -0.04 2.79 2.76 1jrqA1 ASN 348 HD21 0.02 0.02 -0.14 -0.04 7.03 6.89 1jrqA1 ASN 348 HD22 0.04 0.08 -0.10 -0.04 7.74 7.73 1jrqA1 ASP 349 H 0.16 0.91 0.33 -0.55 8.40 9.25 1jrqA1 ASP 349 HA 0.33 0.07 0.75 -0.75 4.63 5.02 1jrqA1 ASP 349 HB2 0.32 0.04 0.08 -0.04 2.71 3.12 1jrqA1 ASP 349 HB3 0.12 0.07 0.26 -0.04 2.70 3.11 1jrqA1 ASN 350 H 0.09 0.25 0.14 -0.55 8.53 8.46 1jrqA1 ASN 350 HA 0.02 0.02 0.30 -0.75 4.76 4.35 1jrqA1 ASN 350 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 1jrqA1 ASN 350 HB3 0.03 0.11 -0.09 -0.04 2.79 2.80 1jrqA1 ASN 350 HD21 0.00 -0.02 0.07 -0.04 7.03 7.04 1jrqA1 ASN 350 HD22 0.01 0.03 0.08 -0.04 7.74 7.82 1jrqA1 GLY 351 H 0.02 0.08 -0.50 -0.55 8.43 7.48 1jrqA1 GLY 351 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 1jrqA1 GLY 351 HA3 0.01 0.20 0.80 -0.51 4.01 4.51 1jrqA1 THR 352 H 0.04 0.61 -0.31 -0.55 8.28 8.07 1jrqA1 THR 352 HA 0.02 0.21 1.06 -0.75 4.39 4.93 1jrqA1 THR 352 HB 0.02 0.03 0.13 -0.04 4.32 4.45 1jrqA1 THR 352 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1jrqA1 LYS 353 H 0.03 0.20 0.10 -0.55 8.42 8.20 1jrqA1 LYS 353 HA 0.09 0.08 0.43 -0.75 4.32 4.16 1jrqA1 LYS 353 HB2 0.06 0.03 0.14 -0.04 1.87 2.05 1jrqA1 LYS 353 HB3 0.11 0.00 -0.13 -0.04 1.79 1.73 1jrqA1 LYS 353 HG2 0.10 0.01 -0.18 -0.04 1.46 1.34 1jrqA1 LYS 353 HG3 0.06 -0.04 -0.10 -0.04 1.46 1.34 1jrqA1 LYS 353 HD2 0.08 0.05 -0.00 -0.04 1.69 1.78 1jrqA1 LYS 353 HD3 0.15 0.02 -0.09 -0.04 1.68 1.71 1jrqA1 LYS 353 HE2 0.10 -0.02 -0.10 -0.04 2.99 2.94 1jrqA1 LYS 353 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1jrqA1 ARG 354 H 0.16 0.63 0.36 -0.55 8.46 9.06 1jrqA1 ARG 354 HA 0.00 0.13 0.93 -0.75 4.34 4.64 1jrqA1 ARG 354 HB2 0.24 0.01 0.20 -0.04 1.90 2.31 1jrqA1 ARG 354 HB3 0.07 0.01 0.10 -0.04 1.80 1.94 1jrqA1 ARG 354 HG2 -0.06 0.00 -0.06 -0.04 1.67 1.51 1jrqA1 ARG 354 HG3 0.04 0.10 -0.17 -0.04 1.67 1.61 1jrqA1 ARG 354 HD2 -0.10 -0.02 0.03 -0.04 3.22 3.09 1jrqA1 ARG 354 HD3 -0.03 -0.03 0.06 -0.04 3.22 3.18 1jrqA1 LYS 355 H -0.11 0.12 0.10 -0.55 8.42 7.98 1jrqA1 LYS 355 HA -0.00 0.10 0.43 -0.75 4.32 4.10 1jrqA1 LYS 355 HB2 -0.20 -0.10 0.01 -0.04 1.87 1.54 1jrqA1 LYS 355 HB3 -0.28 0.03 -0.07 -0.04 1.79 1.43 1jrqA1 LYS 355 HG2 -1.81 0.04 -0.08 -0.04 1.46 -0.44 1jrqA1 LYS 355 HG3 -0.57 0.03 -0.03 -0.04 1.46 0.85 1jrqA1 LYS 355 HD2 -0.49 -0.07 -0.17 -0.04 1.69 0.91 1jrqA1 LYS 355 HD3 -1.08 -0.00 -0.16 -0.04 1.68 0.40 1jrqA1 LYS 355 HE2 -1.83 0.01 -0.09 -0.04 2.99 1.04 1jrqA1 LYS 355 HE3 -0.63 0.07 -0.08 -0.04 2.99 2.30 1jrqA1 VAL 356 H 0.33 0.40 0.33 -0.55 8.24 8.75 1jrqA1 VAL 356 HA -0.03 0.14 0.96 -0.75 4.13 4.44 1jrqA1 VAL 356 HB 0.32 0.02 -0.06 -0.04 2.12 2.37 1jrqA1 VAL 356 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.46 1jrqA1 VAL 356 HG23 0.09 0.03 -0.18 -0.04 0.95 0.84 1jrqA1 MET 357 H 0.35 0.48 0.24 -0.55 8.47 8.99 1jrqA1 MET 357 HA 0.18 0.05 0.87 -0.75 4.52 4.87 1jrqA1 MET 357 HB2 0.02 0.06 -0.35 -0.04 2.15 1.84 1jrqA1 MET 357 HB3 0.09 -0.02 -0.09 -0.04 2.03 1.97 1jrqA1 MET 357 HG2 -0.01 -0.07 -0.58 -0.04 2.63 1.94 1jrqA1 MET 357 HG3 0.03 0.05 -0.49 -0.04 2.56 2.10 1jrqA1 MET 357 HE3 -0.03 0.02 -0.20 -0.04 2.10 1.85 1jrqA1 TYR 358 H 0.29 0.62 0.24 -0.55 8.29 8.89 1jrqA1 TYR 358 HA -0.34 -0.02 0.58 -0.75 4.56 4.04 1jrqA1 TYR 358 HB2 0.21 -0.02 0.08 -0.04 3.06 3.29 1jrqA1 TYR 358 HB3 -0.07 0.10 0.19 -0.04 2.98 3.16 1jrqA1 TYR 358 HD2 -1.01 0.02 -0.00 -0.04 7.15 6.12 1jrqA1 TYR 358 HE2 -0.38 0.00 -0.04 -0.04 6.85 6.39 1jrqA1 GLU 359 H -0.03 0.30 0.15 -0.55 8.60 8.48 1jrqA1 GLU 359 HA -0.32 0.30 0.91 -0.75 4.29 4.42 1jrqA1 GLU 359 HB2 -0.13 -0.07 0.01 -0.04 2.09 1.85 1jrqA1 GLU 359 HB3 -0.24 0.07 -0.03 -0.04 1.99 1.74 1jrqA1 GLU 359 HG2 -0.66 0.07 -0.04 -0.04 2.34 1.67 1jrqA1 GLU 359 HG3 -0.98 -0.14 -0.39 -0.04 2.34 0.78 1jrqA1 GLY 360 H -0.27 0.69 0.38 -0.55 8.43 8.69 1jrqA1 GLY 360 HA2 -0.07 0.33 1.02 -0.51 4.01 4.78 1jrqA1 GLY 360 HA3 -0.06 -0.04 0.33 -0.51 4.01 3.74 1jrqA1 SER 361 H 0.14 0.55 0.31 -0.55 8.46 8.93 1jrqA1 SER 361 HA -0.24 0.11 0.50 -0.75 4.49 4.11 1jrqA1 SER 361 HB2 -0.16 0.14 0.18 -0.04 3.95 4.06 1jrqA1 SER 361 HB3 -0.24 -0.02 -0.10 -0.04 3.93 3.53 1jrqA1 LEU 362 H 0.13 0.28 0.18 -0.55 8.37 8.41 1jrqA1 LEU 362 HA 0.22 0.03 0.53 -0.75 4.35 4.37 1jrqA1 LEU 362 HB2 -0.07 0.03 0.12 -0.04 1.64 1.67 1jrqA1 LEU 362 HB3 -0.02 0.16 0.17 -0.04 1.64 1.90 1jrqA1 LEU 362 HG -0.03 -0.04 -0.37 -0.04 1.64 1.15 1jrqA1 LEU 362 HD13 -0.27 0.02 -0.00 -0.04 0.93 0.64 1jrqA1 LEU 362 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 1jrqA1 GLY 363 H -0.05 0.77 0.61 -0.55 8.43 9.22 1jrqA1 GLY 363 HA2 0.07 0.22 0.74 -0.51 4.01 4.53 1jrqA1 GLY 363 HA3 0.11 -0.07 0.32 -0.51 4.01 3.87 1jrqA1 GLY 364 H -0.08 0.54 0.41 -0.55 8.43 8.75 1jrqA1 GLY 364 HA2 0.00 0.04 0.43 -0.51 4.01 3.97 1jrqA1 GLY 364 HA3 -0.10 -0.06 0.37 -0.51 4.01 3.71 1jrqA1 MET 365 H 0.03 0.11 0.26 -0.55 8.47 8.32 1jrqA1 MET 365 HA 0.13 0.32 0.88 -0.75 4.52 5.10 1jrqA1 MET 365 HB2 -0.04 0.16 0.09 -0.04 2.15 2.32 1jrqA1 MET 365 HB3 0.11 -0.01 -0.04 -0.04 2.03 2.06 1jrqA1 MET 365 HG2 0.08 -0.20 0.00 -0.04 2.63 2.47 1jrqA1 MET 365 HG3 0.04 -0.08 -0.18 -0.04 2.56 2.29 1jrqA1 MET 365 HE3 -0.68 0.02 -0.14 -0.04 2.10 1.26 1jrqA1 ILE 366 H 0.05 0.72 0.39 -0.55 8.25 8.86 1jrqA1 ILE 366 HA 0.12 0.31 1.07 -0.75 4.18 4.92 1jrqA1 ILE 366 HB 0.17 -0.04 -0.15 -0.04 1.89 1.82 1jrqA1 ILE 366 HG12 -0.03 0.00 -0.22 -0.04 1.49 1.20 1jrqA1 ILE 366 HG13 0.05 -0.03 -0.22 -0.04 1.21 0.97 1jrqA1 ILE 366 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1jrqA1 ILE 366 HD13 0.03 -0.02 -0.26 -0.04 0.88 0.59 1jrqA1 VAL 367 H 0.13 0.50 0.22 -0.55 8.24 8.54 1jrqA1 VAL 367 HA -0.09 0.47 1.04 -0.75 4.13 4.79 1jrqA1 VAL 367 HB 0.38 -0.15 0.30 -0.04 2.12 2.60 1jrqA1 VAL 367 HG13 -0.21 0.05 0.01 -0.04 0.97 0.77 1jrqA1 VAL 367 HG23 0.17 -0.01 -0.09 -0.04 0.95 0.98 1jrqA1 PRO 368 HA 0.15 0.16 0.92 -0.51 4.44 5.16 1jrqA1 PRO 368 HB2 0.52 0.12 -0.03 -0.04 2.28 2.84 1jrqA1 PRO 368 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.91 1jrqA1 PRO 368 HG2 0.26 0.01 0.08 -0.04 2.03 2.34 1jrqA1 PRO 368 HG3 0.14 0.00 -0.06 -0.04 2.03 2.07 1jrqA1 PRO 368 HD2 -0.05 0.26 0.21 -0.04 3.68 4.05 1jrqA1 PRO 368 HD3 -0.01 0.12 -0.38 -0.04 3.65 3.34 1jrqA1 PHE 369 H 0.42 0.62 0.34 -0.55 8.34 9.17 1jrqA1 PHE 369 HA 0.14 0.16 0.99 -0.75 4.62 5.16 1jrqA1 PHE 369 HB2 0.13 0.14 0.20 -0.04 3.15 3.57 1jrqA1 PHE 369 HB3 0.20 -0.13 0.15 -0.04 3.06 3.24 1jrqA1 PHE 369 HD2 0.07 0.06 -0.09 -0.04 7.28 7.28 1jrqA1 PHE 369 HE2 0.11 0.03 -0.03 -0.04 7.38 7.45 1jrqA1 PHE 369 HZ -0.04 -0.05 -0.02 -0.04 7.32 7.17 1jrqA1 GLY 370 H 0.13 0.52 0.24 -0.55 8.43 8.76 1jrqA1 GLY 370 HA2 -0.09 0.19 0.86 -0.51 4.01 4.46 1jrqA1 GLY 370 HA3 -0.10 0.00 0.32 -0.51 4.01 3.73 1jrqA1 ASP 371 H 0.05 0.15 -0.10 -0.55 8.40 7.95 1jrqA1 ASP 371 HA -0.77 0.16 0.74 -0.75 4.63 4.00 1jrqA1 ASP 371 HB2 -0.37 0.08 0.03 -0.04 2.71 2.41 1jrqA1 ASP 371 HB3 -0.11 -0.01 0.02 -0.04 2.70 2.56 1jrqA1 PRO 372 HA 0.03 0.18 0.59 -0.51 4.44 4.73 1jrqA1 PRO 372 HB2 -0.06 -0.01 -0.01 -0.04 2.28 2.16 1jrqA1 PRO 372 HB3 -0.11 0.06 0.06 -0.04 2.02 1.99 1jrqA1 PRO 372 HG2 -0.16 -0.03 0.04 -0.04 2.03 1.83 1jrqA1 PRO 372 HG3 -0.25 0.07 0.06 -0.04 2.03 1.87 1jrqA1 PRO 372 HD2 -1.17 0.02 0.23 -0.04 3.68 2.72 1jrqA1 PRO 372 HD3 -1.35 0.32 0.25 -0.04 3.65 2.84 1jrqA1 ASP 373 H -0.06 0.08 -0.11 -0.55 8.40 7.76 1jrqA1 ASP 373 HA 0.11 0.12 0.35 -0.75 4.63 4.46 1jrqA1 ASP 373 HB2 0.18 0.01 0.01 -0.04 2.71 2.87 1jrqA1 ASP 373 HB3 0.17 -0.08 0.13 -0.04 2.70 2.88 1jrqA1 ILE 374 H 0.16 0.14 0.14 -0.55 8.25 8.14 1jrqA1 ILE 374 HA 0.32 0.13 0.40 -0.75 4.18 4.28 1jrqA1 ILE 374 HB 0.11 0.02 0.11 -0.04 1.89 2.09 1jrqA1 ILE 374 HG12 0.06 0.03 -0.22 -0.04 1.49 1.31 1jrqA1 ILE 374 HG13 0.09 0.02 -0.20 -0.04 1.21 1.07 1jrqA1 ILE 374 HG23 0.09 0.02 -0.08 -0.04 0.93 0.93 1jrqA1 ILE 374 HD13 0.16 0.01 0.00 -0.04 0.88 1.01 1jrqA1 GLY 375 H 0.20 0.03 -0.16 -0.55 8.43 7.95 1jrqA1 GLY 375 HA2 0.06 0.18 0.51 -0.51 4.01 4.25 1jrqA1 GLY 375 HA3 -0.16 -0.01 0.28 -0.51 4.01 3.61 1jrqA1 TRP 376 H 0.22 0.33 -0.54 -0.55 7.97 7.44 1jrqA1 TRP 376 HA -0.47 0.21 0.96 -0.75 4.62 4.57 1jrqA1 TRP 376 HB2 -0.08 -0.05 -0.18 -0.04 3.23 2.88 1jrqA1 TRP 376 HB3 -0.12 0.01 -0.05 -0.04 3.23 3.03 1jrqA1 TRP 376 HD1 -0.03 -0.19 -0.25 -0.04 7.22 6.70 1jrqA1 TRP 376 HE1 -0.03 -0.05 -0.06 -0.04 10.20 10.02 1jrqA1 TRP 376 HE3 -0.40 -0.02 0.00 -0.04 7.59 7.13 1jrqA1 TRP 376 HZ2 -0.01 0.10 -0.35 -0.04 7.44 7.15 1jrqA1 TRP 376 HZ3 -0.45 0.06 -0.07 -0.04 7.13 6.63 1jrqA1 TRP 376 HH2 -0.02 0.04 -0.67 -0.04 7.19 6.51 1jrqA1 TYR 377 H 0.24 0.54 -0.04 -0.55 8.29 8.49 1jrqA1 TYR 377 HA 0.09 0.23 0.39 -0.75 4.56 4.51 1jrqA1 TYR 377 HB2 0.01 -0.09 0.11 -0.04 3.06 3.05 1jrqA1 TYR 377 HB3 0.04 0.35 0.07 -0.04 2.98 3.39 1jrqA1 TYR 377 HD2 -0.16 0.04 -0.30 -0.04 7.15 6.69 1jrqA1 TYR 377 HE2 -0.59 -0.06 -0.07 -0.04 6.85 6.09 1jrqA1 PHE 378 H -0.58 0.06 -0.45 -0.55 8.34 6.82 1jrqA1 PHE 378 HA 0.35 0.12 0.68 -0.75 4.62 5.01 1jrqA1 PHE 378 HB2 0.04 0.12 0.02 -0.04 3.15 3.29 1jrqA1 PHE 378 HB3 -0.65 -0.05 -0.05 -0.04 3.06 2.26 1jrqA1 PHE 378 HD2 -0.61 0.03 -0.19 -0.04 7.28 6.47 1jrqA1 PHE 378 HE2 -0.22 0.05 -0.14 -0.04 7.38 7.03 1jrqA1 PHE 378 HZ -0.22 -0.00 -0.16 -0.04 7.32 6.90 1jrqA1 LYS 379 H -0.69 0.47 -0.24 -0.55 8.42 7.41 1jrqA1 LYS 379 HA -0.54 -0.01 0.46 -0.75 4.32 3.48 1jrqA1 LYS 379 HB2 -0.87 0.01 0.15 -0.04 1.87 1.11 1jrqA1 LYS 379 HB3 -0.34 0.00 0.22 -0.04 1.79 1.63 1jrqA1 LYS 379 HG2 -0.95 -0.03 -0.10 -0.04 1.46 0.34 1jrqA1 LYS 379 HG3 -0.62 -0.02 0.00 -0.04 1.46 0.78 1jrqA1 LYS 379 HD2 -1.17 -0.02 0.03 -0.04 1.69 0.49 1jrqA1 LYS 379 HD3 -0.68 -0.02 -0.01 -0.04 1.68 0.93 1jrqA1 LYS 379 HE2 -0.56 -0.04 0.01 -0.04 2.99 2.36 1jrqA1 LYS 379 HE3 -1.08 0.14 0.14 -0.04 2.99 2.15 1jrqA1 ALA 380 H -0.26 0.23 0.14 -0.55 8.40 7.96 1jrqA1 ALA 380 HA -0.02 0.20 0.65 -0.75 4.34 4.42 1jrqA1 ALA 380 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 1jrqA1 TYR 381 H -0.02 0.56 0.18 -0.55 8.29 8.46 1jrqA1 TYR 381 HA 0.22 0.12 0.88 -0.75 4.56 5.02 1jrqA1 TYR 381 HB2 0.14 -0.02 0.19 -0.04 3.06 3.33 1jrqA1 TYR 381 HB3 0.13 0.00 0.00 -0.04 2.98 3.07 1jrqA1 TYR 381 HD2 0.23 0.01 0.05 -0.04 7.15 7.40 1jrqA1 TYR 381 HE2 0.13 0.04 -0.01 -0.04 6.85 6.97 1jrqA1 LEU 382 H 0.31 0.25 0.10 -0.55 8.37 8.48 1jrqA1 LEU 382 HA 0.15 0.40 0.82 -0.75 4.35 4.97 1jrqA1 LEU 382 HB2 0.12 -0.01 0.22 -0.04 1.64 1.94 1jrqA1 LEU 382 HB3 0.08 -0.13 0.19 -0.04 1.64 1.74 1jrqA1 LEU 382 HG 0.09 0.06 -0.12 -0.04 1.64 1.63 1jrqA1 LEU 382 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1jrqA1 LEU 382 HD23 0.12 0.02 -0.03 -0.04 0.89 0.96 1jrqA1 ASP 383 H 0.18 0.35 -0.21 -0.55 8.40 8.17 1jrqA1 ASP 383 HA 0.29 0.06 0.27 -0.75 4.63 4.50 1jrqA1 ASP 383 HB2 0.10 -0.04 0.02 -0.04 2.71 2.76 1jrqA1 ASP 383 HB3 0.16 0.08 -0.10 -0.04 2.70 2.79 1jrqA1 SER 384 H 0.11 0.08 -0.01 -0.55 8.46 8.09 1jrqA1 SER 384 HA 0.15 -0.07 0.67 -0.75 4.49 4.48 1jrqA1 SER 384 HB2 0.04 0.09 -0.12 -0.04 3.95 3.93 1jrqA1 SER 384 HB3 0.13 0.08 0.10 -0.04 3.93 4.20 1jrqA1 GLY 385 H 0.02 -0.03 -0.06 -0.55 8.43 7.82 1jrqA1 GLY 385 HA2 -0.16 0.10 0.37 -0.51 4.01 3.81 1jrqA1 GLY 385 HA3 -0.06 -0.00 0.31 -0.51 4.01 3.75 1jrqA1 ASP 386 H 0.08 0.62 0.09 -0.55 8.40 8.64 1jrqA1 ASP 386 HA -0.09 0.09 0.78 -0.75 4.63 4.65 1jrqA1 ASP 386 HB2 0.06 0.06 0.13 -0.04 2.71 2.93 1jrqA1 ASP 386 HB3 -0.34 -0.04 0.11 -0.04 2.70 2.39 1jrqA1 TYR 387 H 0.23 0.22 -0.16 -0.55 8.29 8.03 1jrqA1 TYR 387 HA 0.12 0.29 1.24 -0.75 4.56 5.45 1jrqA1 TYR 387 HB2 0.13 0.17 0.06 -0.04 3.06 3.38 1jrqA1 TYR 387 HB3 0.15 0.00 0.05 -0.04 2.98 3.14 1jrqA1 TYR 387 HD2 0.26 0.02 -0.09 -0.04 7.15 7.29 1jrqA1 TYR 387 HE2 0.16 -0.03 -0.03 -0.04 6.85 6.90 1jrqA1 GLY 388 H 0.14 0.31 0.17 -0.55 8.43 8.51 1jrqA1 GLY 388 HA2 0.09 0.04 0.63 -0.51 4.01 4.26 1jrqA1 GLY 388 HA3 0.11 0.06 0.66 -0.51 4.01 4.34 1jrqA1 MET 389 H 0.18 0.20 0.30 -0.55 8.47 8.61 1jrqA1 MET 389 HA 0.21 0.09 0.32 -0.75 4.52 4.38 1jrqA1 MET 389 HB2 0.34 0.11 0.09 -0.04 2.15 2.65 1jrqA1 MET 389 HB3 0.52 0.03 -0.17 -0.04 2.03 2.38 1jrqA1 MET 389 HG2 0.18 0.05 -0.22 -0.04 2.63 2.61 1jrqA1 MET 389 HG3 0.20 0.02 -0.51 -0.04 2.56 2.23 1jrqA1 MET 389 HE3 0.26 0.04 -0.11 -0.04 2.10 2.25 1jrqA1 GLY 390 H 0.21 0.28 -0.34 -0.55 8.43 8.03 1jrqA1 GLY 390 HA2 0.43 0.05 0.33 -0.51 4.01 4.31 1jrqA1 GLY 390 HA3 0.11 0.10 0.28 -0.51 4.01 4.00 1jrqA1 THR 391 H 0.14 0.39 -0.07 -0.55 8.28 8.19 1jrqA1 THR 391 HA 0.10 -0.03 0.41 -0.75 4.39 4.12 1jrqA1 THR 391 HB 0.11 0.29 0.22 -0.04 4.32 4.91 1jrqA1 THR 391 HG23 0.09 -0.04 -0.03 -0.04 1.22 1.21 1jrqA1 LEU 392 H 0.15 0.29 -0.33 -0.55 8.37 7.93 1jrqA1 LEU 392 HA 0.06 0.09 0.67 -0.75 4.35 4.41 1jrqA1 LEU 392 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 1jrqA1 LEU 392 HB3 0.03 0.18 0.26 -0.04 1.64 2.08 1jrqA1 LEU 392 HG 0.09 0.07 0.02 -0.04 1.64 1.78 1jrqA1 LEU 392 HD13 0.12 -0.04 -0.03 -0.04 0.93 0.94 1jrqA1 LEU 392 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1jrqA1 THR 393 H 0.19 0.31 -0.59 -0.55 8.28 7.64 1jrqA1 THR 393 HA 0.03 0.02 0.56 -0.75 4.39 4.25 1jrqA1 THR 393 HB 0.20 -0.08 0.04 -0.04 4.32 4.44 1jrqA1 THR 393 HG23 0.22 -0.02 -0.09 -0.04 1.22 1.30 1jrqA1 SER 394 H -0.11 0.67 0.32 -0.55 8.46 8.79 1jrqA1 SER 394 HA -0.01 0.12 0.72 -0.75 4.49 4.57 1jrqA1 SER 394 HB2 -0.11 -0.06 -0.05 -0.04 3.95 3.69 1jrqA1 SER 394 HB3 -0.06 0.01 -0.08 -0.04 3.93 3.76 1jrqA1 PRO 395 HA 0.05 0.21 0.28 -0.51 4.44 4.47 1jrqA1 PRO 395 HB2 0.01 -0.10 -0.04 -0.04 2.28 2.11 1jrqA1 PRO 395 HB3 0.02 0.14 -0.01 -0.04 2.02 2.13 1jrqA1 PRO 395 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 1jrqA1 PRO 395 HG3 0.03 0.06 0.06 -0.04 2.03 2.15 1jrqA1 PRO 395 HD2 0.00 0.00 0.19 -0.04 3.68 3.84 1jrqA1 PRO 395 HD3 0.02 0.37 0.25 -0.04 3.65 4.25 1jrqA1 ILE 396 H 0.05 0.70 0.29 -0.55 8.25 8.74 1jrqA1 ILE 396 HA 0.01 0.03 0.38 -0.75 4.18 3.85 1jrqA1 ILE 396 HB 0.05 -0.06 0.03 -0.04 1.89 1.87 1jrqA1 ILE 396 HG12 0.09 0.26 0.00 -0.04 1.49 1.80 1jrqA1 ILE 396 HG13 0.11 -0.12 -0.26 -0.04 1.21 0.90 1jrqA1 ILE 396 HG23 0.03 -0.06 -0.45 -0.04 0.93 0.40 1jrqA1 ILE 396 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.75 1jrqA1 ALA 397 H -0.01 0.12 0.11 -0.55 8.40 8.08 1jrqA1 ALA 397 HA -0.01 0.13 0.56 -0.75 4.34 4.28 1jrqA1 ALA 397 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 1jrqA1 ARG 398 H -0.01 0.25 0.09 -0.55 8.46 8.23 1jrqA1 ARG 398 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 1jrqA1 ARG 398 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 1jrqA1 ARG 398 HB3 -0.01 0.01 0.06 -0.04 1.80 1.81 1jrqA1 ARG 398 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.55 1jrqA1 ARG 398 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1jrqA1 ARG 398 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 1jrqA1 ARG 398 HD3 0.00 -0.01 0.05 -0.04 3.22 3.22 1jrqA1 GLY 399 H -0.03 0.20 0.00 -0.55 8.43 8.06 1jrqA1 GLY 399 HA2 -0.04 -0.11 0.21 -0.51 4.01 3.57 1jrqA1 GLY 399 HA3 -0.02 0.04 0.43 -0.51 4.01 3.95 1jrqA1 LYS 400 H -0.03 0.33 -0.55 -0.55 8.42 7.62 1jrqA1 LYS 400 HA -0.03 0.19 0.96 -0.75 4.32 4.69 1jrqA1 LYS 400 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1jrqA1 LYS 400 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.67 1jrqA1 LYS 400 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.22 1jrqA1 LYS 400 HG3 -0.01 0.13 -0.20 -0.04 1.46 1.34 1jrqA1 LYS 400 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1jrqA1 LYS 400 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.54 1jrqA1 LYS 400 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1jrqA1 LYS 400 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1jrqA1 ASP 401 H -0.02 0.51 0.18 -0.55 8.40 8.52 1jrqA1 ASP 401 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1jrqA1 ASP 401 HB2 -0.00 -0.09 0.04 -0.04 2.71 2.62 1jrqA1 ASP 401 HB3 0.01 0.04 0.01 -0.04 2.70 2.71 1jrqA1 ALA 402 H -0.06 0.15 -0.37 -0.55 8.40 7.58 1jrqA1 ALA 402 HA -0.27 0.19 0.49 -0.75 4.34 3.99 1jrqA1 ALA 402 HB3 -0.15 -0.00 -0.18 -0.04 1.41 1.04 1jrqA1 PRO 403 HA -0.14 0.19 0.38 -0.51 4.44 4.37 1jrqA1 PRO 403 HB2 -0.12 -0.10 0.01 -0.04 2.28 2.03 1jrqA1 PRO 403 HB3 -0.17 0.10 0.04 -0.04 2.02 1.94 1jrqA1 PRO 403 HG2 -0.64 -0.04 -0.08 -0.04 2.03 1.24 1jrqA1 PRO 403 HG3 -0.67 0.10 -0.07 -0.04 2.03 1.35 1jrqA1 PRO 403 HD2 -1.62 0.10 0.06 -0.04 3.68 2.17 1jrqA1 PRO 403 HD3 -0.69 0.21 -0.01 -0.04 3.65 3.12 1jrqA1 SER 404 H -0.04 0.19 0.20 -0.55 8.46 8.26 1jrqA1 SER 404 HA -0.01 0.07 0.47 -0.75 4.49 4.26 1jrqA1 SER 404 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 1jrqA1 SER 404 HB3 0.01 0.09 0.22 -0.04 3.93 4.20 1jrqA1 ASN 405 H -0.00 -0.01 -0.45 -0.55 8.53 7.52 1jrqA1 ASN 405 HA 0.09 0.25 0.87 -0.75 4.76 5.21 1jrqA1 ASN 405 HB2 0.10 -0.05 0.06 -0.04 2.88 2.95 1jrqA1 ASN 405 HB3 0.07 0.24 -0.04 -0.04 2.79 3.02 1jrqA1 ASN 405 HD21 0.17 0.45 0.07 -0.04 7.03 7.68 1jrqA1 ASN 405 HD22 0.14 -0.07 -0.02 -0.04 7.74 7.74 1jrqA1 ALA 406 H 0.02 0.34 -0.32 -0.55 8.40 7.89 1jrqA1 ALA 406 HA 0.23 0.17 0.79 -0.75 4.34 4.78 1jrqA1 ALA 406 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.28 1jrqA1 VAL 407 H 0.19 0.75 0.40 -0.55 8.24 9.03 1jrqA1 VAL 407 HA 0.16 0.03 0.80 -0.75 4.13 4.36 1jrqA1 VAL 407 HB 0.21 0.04 0.18 -0.04 2.12 2.51 1jrqA1 VAL 407 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.03 1jrqA1 VAL 407 HG23 0.21 -0.02 -0.14 -0.04 0.95 0.97 1jrqA1 LEU 408 H 0.11 0.15 0.15 -0.55 8.37 8.24 1jrqA1 LEU 408 HA 0.10 0.29 1.09 -0.75 4.35 5.07 1jrqA1 LEU 408 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 1jrqA1 LEU 408 HB3 0.06 0.03 0.03 -0.04 1.64 1.71 1jrqA1 LEU 408 HG 0.05 -0.02 -0.13 -0.04 1.64 1.50 1jrqA1 LEU 408 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1jrqA1 LEU 408 HD23 0.08 0.02 -0.32 -0.04 0.89 0.63 1jrqA1 LEU 409 H 0.10 0.80 0.35 -0.55 8.37 9.07 1jrqA1 LEU 409 HA 0.09 0.13 0.90 -0.75 4.35 4.72 1jrqA1 LEU 409 HB2 0.06 -0.04 0.04 -0.04 1.64 1.66 1jrqA1 LEU 409 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1jrqA1 LEU 409 HG 0.09 0.04 -0.10 -0.04 1.64 1.64 1jrqA1 LEU 409 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1jrqA1 LEU 409 HD23 0.28 0.00 -0.12 -0.04 0.89 1.01 1jrqA1 ASN 410 H 0.01 0.16 0.24 -0.55 8.53 8.40 1jrqA1 ASN 410 HA 0.02 0.13 0.85 -0.75 4.76 5.01 1jrqA1 ASN 410 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.87 1jrqA1 ASN 410 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.79 1jrqA1 ASN 410 HD21 -0.06 0.06 0.04 -0.04 7.03 7.03 1jrqA1 ASN 410 HD22 -0.05 -0.01 0.05 -0.04 7.74 7.69 1jrqA1 GLU 411 H 0.02 0.56 0.33 -0.55 8.60 8.97 1jrqA1 GLU 411 HA -0.01 0.15 0.88 -0.75 4.29 4.55 1jrqA1 GLU 411 HB2 0.02 0.04 -0.02 -0.04 2.09 2.10 1jrqA1 GLU 411 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.88 1jrqA1 GLU 411 HG2 0.01 -0.06 -0.61 -0.04 2.34 1.65 1jrqA1 GLU 411 HG3 -0.03 0.03 -0.23 -0.04 2.34 2.07 1jrqA1 THR 412 H -0.02 0.17 0.17 -0.55 8.28 8.04 1jrqA1 THR 412 HA 0.00 0.37 1.33 -0.75 4.39 5.34 1jrqA1 THR 412 HB -0.02 -0.01 0.08 -0.04 4.32 4.34 1jrqA1 THR 412 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.96 1jrqA1 ILE 413 H 0.01 0.64 0.38 -0.55 8.25 8.73 1jrqA1 ILE 413 HA -0.01 0.20 0.88 -0.75 4.18 4.50 1jrqA1 ILE 413 HB 0.02 -0.07 0.14 -0.04 1.89 1.94 1jrqA1 ILE 413 HG12 0.04 0.05 -0.09 -0.04 1.49 1.44 1jrqA1 ILE 413 HG13 0.03 -0.03 -0.33 -0.04 1.21 0.85 1jrqA1 ILE 413 HG23 0.00 -0.01 -0.34 -0.04 0.93 0.54 1jrqA1 ILE 413 HD13 0.07 0.03 -0.14 -0.04 0.88 0.79 1jrqA1 ALA 414 H 0.00 0.15 0.19 -0.55 8.40 8.19 1jrqA1 ALA 414 HA -0.03 0.10 0.56 -0.75 4.34 4.22 1jrqA1 ALA 414 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 1jrqA1 ASP 415 H -0.02 0.64 0.18 -0.55 8.40 8.65 1jrqA1 ASP 415 HA 0.10 0.21 0.60 -0.75 4.63 4.78 1jrqA1 ASP 415 HB2 0.13 -0.06 0.22 -0.04 2.71 2.96 1jrqA1 ASP 415 HB3 0.04 0.14 0.10 -0.04 2.70 2.94 1jrqA1 TYR 416 H 0.38 0.15 0.21 -0.55 8.29 8.47 1jrqA1 TYR 416 HA 0.15 0.47 0.56 -0.75 4.56 4.99 1jrqA1 TYR 416 HB2 0.10 0.03 0.17 -0.04 3.06 3.32 1jrqA1 TYR 416 HB3 0.08 0.03 0.23 -0.04 2.98 3.29 1jrqA1 TYR 416 HD2 0.07 0.04 0.07 -0.04 7.15 7.30 1jrqA1 TYR 416 HE2 0.05 0.08 0.01 -0.04 6.85 6.96 1jrqA1 THR 417 H -0.26 0.01 -0.40 -0.55 8.28 7.08 1jrqA1 THR 417 HA 0.03 0.27 0.86 -0.75 4.39 4.80 1jrqA1 THR 417 HB -0.08 0.10 0.14 -0.04 4.32 4.44 1jrqA1 THR 417 HG23 -0.66 -0.01 -0.03 -0.04 1.22 0.48 1jrqA1 GLY 418 H -0.05 0.46 -0.27 -0.55 8.43 8.02 1jrqA1 GLY 418 HA2 -0.41 0.04 0.20 -0.51 4.01 3.33 1jrqA1 GLY 418 HA3 -0.71 0.13 0.44 -0.51 4.01 3.36 1jrqA1 VAL 419 H -0.11 -0.08 -0.22 -0.55 8.24 7.28 1jrqA1 VAL 419 HA -0.09 0.23 0.71 -0.75 4.13 4.22 1jrqA1 VAL 419 HB -0.06 -0.12 0.04 -0.04 2.12 1.94 1jrqA1 VAL 419 HG13 -0.04 0.07 -0.05 -0.04 0.97 0.91 1jrqA1 VAL 419 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.74 1jrqA1 PRO 420 HA -0.03 0.14 0.48 -0.51 4.44 4.51 1jrqA1 PRO 420 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 1jrqA1 PRO 420 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1jrqA1 PRO 420 HG2 -0.04 -0.00 0.09 -0.04 2.03 2.04 1jrqA1 PRO 420 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 1jrqA1 PRO 420 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1jrqA1 PRO 420 HD3 -0.07 0.26 0.26 -0.04 3.65 4.06 1jrqA1 MET 421 H -0.00 0.75 0.40 -0.55 8.47 9.07 1jrqA1 MET 421 HA 0.00 0.13 0.90 -0.75 4.52 4.79 1jrqA1 MET 421 HB2 0.02 0.07 0.01 -0.04 2.15 2.20 1jrqA1 MET 421 HB3 0.02 -0.01 -0.06 -0.04 2.03 1.94 1jrqA1 MET 421 HG2 0.02 -0.00 -0.16 -0.04 2.63 2.44 1jrqA1 MET 421 HG3 0.03 -0.04 -0.01 -0.04 2.56 2.49 1jrqA1 MET 421 HE3 0.05 0.05 -0.01 -0.04 2.10 2.14 1jrqA1 GLU 422 H 0.00 0.17 0.13 -0.55 8.60 8.36 1jrqA1 GLU 422 HA 0.01 0.17 0.83 -0.75 4.29 4.54 1jrqA1 GLU 422 HB2 -0.00 -0.07 -0.00 -0.04 2.09 1.98 1jrqA1 GLU 422 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1jrqA1 GLU 422 HG2 0.00 0.04 -0.37 -0.04 2.34 1.98 1jrqA1 GLU 422 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.10 1jrqA1 ILE 423 H 0.02 0.76 0.37 -0.55 8.25 8.86 1jrqA1 ILE 423 HA 0.04 0.19 0.73 -0.75 4.18 4.38 1jrqA1 ILE 423 HB 0.06 -0.13 0.24 -0.04 1.89 2.02 1jrqA1 ILE 423 HG12 0.06 0.10 -0.02 -0.04 1.49 1.59 1jrqA1 ILE 423 HG13 0.05 -0.08 -0.11 -0.04 1.21 1.03 1jrqA1 ILE 423 HG23 0.09 0.04 -0.17 -0.04 0.93 0.85 1jrqA1 ILE 423 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 1jrqA1 PRO 424 HA 0.01 -0.04 0.50 -0.51 4.44 4.40 1jrqA1 PRO 424 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 1jrqA1 PRO 424 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1jrqA1 PRO 424 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 1jrqA1 PRO 424 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1jrqA1 PRO 424 HD2 0.03 0.14 0.27 -0.04 3.68 4.08 1jrqA1 PRO 424 HD3 0.02 0.32 0.28 -0.04 3.65 4.22 1jrqA1 ARG 425 H 0.01 0.08 0.01 -0.55 8.46 8.01 1jrqA1 ARG 425 HA 0.05 0.01 0.14 -0.75 4.34 3.78 1jrqA1 ARG 425 HB2 0.03 0.12 -0.01 -0.04 1.90 1.99 1jrqA1 ARG 425 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1jrqA1 ARG 425 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1jrqA1 ARG 425 HG3 -0.00 -0.09 -0.26 -0.04 1.67 1.28 1jrqA1 ARG 425 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1jrqA1 ARG 425 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1jrqA1 ALA 426 H 0.07 0.20 -0.06 -0.55 8.40 8.06 1jrqA1 ALA 426 HA 0.15 0.13 0.34 -0.75 4.34 4.21 1jrqA1 ALA 426 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.46 1jrqA1 ILE 427 H 0.11 0.34 -0.00 -0.55 8.25 8.14 1jrqA1 ILE 427 HA 0.25 0.32 0.95 -0.75 4.18 4.94 1jrqA1 ILE 427 HB 0.07 -0.10 -0.04 -0.04 1.89 1.78 1jrqA1 ILE 427 HG12 0.15 0.08 -0.12 -0.04 1.49 1.56 1jrqA1 ILE 427 HG13 0.12 -0.09 -0.66 -0.04 1.21 0.54 1jrqA1 ILE 427 HG23 0.10 0.02 -0.20 -0.04 0.93 0.80 1jrqA1 ILE 427 HD13 -0.11 -0.02 -0.20 -0.04 0.88 0.50 1jrqA1 ALA 428 H 0.20 0.83 0.36 -0.55 8.40 9.25 1jrqA1 ALA 428 HA 0.14 0.17 0.94 -0.75 4.34 4.84 1jrqA1 ALA 428 HB3 0.25 -0.02 -0.02 -0.04 1.41 1.57 1jrqA1 VAL 429 H 0.14 0.62 0.37 -0.55 8.24 8.82 1jrqA1 VAL 429 HA -0.12 0.37 1.21 -0.75 4.13 4.85 1jrqA1 VAL 429 HB -0.12 -0.05 0.14 -0.04 2.12 2.05 1jrqA1 VAL 429 HG13 -0.68 -0.01 -0.14 -0.04 0.97 0.11 1jrqA1 VAL 429 HG23 -0.09 0.00 -0.16 -0.04 0.95 0.67 1jrqA1 PHE 430 H -0.49 0.63 0.32 -0.55 8.34 8.25 1jrqA1 PHE 430 HA 0.02 0.13 0.70 -0.75 4.62 4.71 1jrqA1 PHE 430 HB2 0.02 0.11 -0.12 -0.04 3.15 3.11 1jrqA1 PHE 430 HB3 0.02 -0.00 -0.15 -0.04 3.06 2.89 1jrqA1 PHE 430 HD2 -0.01 0.01 -0.46 -0.04 7.28 6.78 1jrqA1 PHE 430 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 1jrqA1 PHE 430 HZ -0.01 0.04 -0.14 -0.04 7.32 7.17 1jrqA1 GLU 431 H 0.23 0.18 0.17 -0.55 8.60 8.64 1jrqA1 GLU 431 HA -0.20 0.28 0.91 -0.75 4.29 4.53 1jrqA1 GLU 431 HB2 0.19 -0.06 0.07 -0.04 2.09 2.24 1jrqA1 GLU 431 HB3 0.19 -0.00 0.05 -0.04 1.99 2.19 1jrqA1 GLU 431 HG2 0.20 0.00 -0.04 -0.04 2.34 2.47 1jrqA1 GLU 431 HG3 0.10 0.06 -0.07 -0.04 2.34 2.40 1jrqA1 ARG 432 H 0.02 0.45 0.35 -0.55 8.46 8.73 1jrqA1 ARG 432 HA 0.15 0.12 0.75 -0.75 4.34 4.60 1jrqA1 ARG 432 HB2 0.12 0.02 0.04 -0.04 1.90 2.03 1jrqA1 ARG 432 HB3 0.26 0.04 -0.31 -0.04 1.80 1.74 1jrqA1 ARG 432 HG2 -0.05 -0.01 -0.10 -0.04 1.67 1.47 1jrqA1 ARG 432 HG3 -0.02 0.06 -0.41 -0.04 1.67 1.27 1jrqA1 ARG 432 HD2 0.04 0.04 -0.14 -0.04 3.22 3.12 1jrqA1 ARG 432 HD3 0.21 -0.00 -0.18 -0.04 3.22 3.20 1jrqA1 TYR 433 H 0.20 0.12 0.14 -0.55 8.29 8.21 1jrqA1 TYR 433 HA 0.04 0.18 0.59 -0.75 4.56 4.61 1jrqA1 TYR 433 HB2 0.03 0.01 0.11 -0.04 3.06 3.16 1jrqA1 TYR 433 HB3 0.02 -0.01 0.16 -0.04 2.98 3.11 1jrqA1 TYR 433 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 1jrqA1 TYR 433 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.76 1jrqA1 ALA 434 H -0.49 0.66 0.19 -0.55 8.40 8.21 1jrqA1 ALA 434 HA -0.28 0.16 0.79 -0.75 4.34 4.26 1jrqA1 ALA 434 HB3 -0.18 -0.01 -0.13 -0.04 1.41 1.04 1jrqA1 GLY 435 H -1.66 0.05 -0.10 -0.55 8.43 6.17 1jrqA1 GLY 435 HA2 -0.19 -0.01 0.30 -0.51 4.01 3.60 1jrqA1 GLY 435 HA3 -0.19 0.17 0.44 -0.51 4.01 3.92 1jrqA1 PRO 436 HA -0.02 0.03 0.70 -0.51 4.44 4.63 1jrqA1 PRO 436 HB2 0.01 0.04 -0.13 -0.04 2.28 2.17 1jrqA1 PRO 436 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1jrqA1 PRO 436 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 1jrqA1 PRO 436 HG3 0.04 0.02 0.03 -0.04 2.03 2.07 1jrqA1 PRO 436 HD2 -0.03 0.17 0.19 -0.04 3.68 3.97 1jrqA1 PRO 436 HD3 0.04 0.07 0.17 -0.04 3.65 3.89 1jrqA1 GLU 437 H -0.13 0.58 0.30 -0.55 8.60 8.80 1jrqA1 GLU 437 HA -0.05 0.03 0.34 -0.75 4.29 3.86 1jrqA1 GLU 437 HB2 -0.12 0.04 -0.33 -0.04 2.09 1.63 1jrqA1 GLU 437 HB3 -0.40 -0.02 -0.11 -0.04 1.99 1.41 1jrqA1 GLU 437 HG2 -0.10 -0.00 -0.06 -0.04 2.34 2.13 1jrqA1 GLU 437 HG3 -0.11 -0.02 -0.23 -0.04 2.34 1.94 1jrqA1 TYR 438 H -0.22 0.30 0.08 -0.55 8.29 7.90 1jrqA1 TYR 438 HA 0.01 0.18 0.45 -0.75 4.56 4.45 1jrqA1 TYR 438 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 1jrqA1 TYR 438 HB3 -0.00 0.15 -0.04 -0.04 2.98 3.05 1jrqA1 TYR 438 HD2 0.00 0.03 -0.41 -0.04 7.15 6.74 1jrqA1 TYR 438 HE2 -0.01 -0.03 -0.26 -0.04 6.85 6.52 1jrqA1 LYS 439 H 0.20 0.29 0.16 -0.55 8.42 8.51 1jrqA1 LYS 439 HA 0.21 0.24 0.66 -0.75 4.32 4.68 1jrqA1 LYS 439 HB2 0.08 0.03 0.08 -0.04 1.87 2.01 1jrqA1 LYS 439 HB3 0.08 -0.02 -0.07 -0.04 1.79 1.74 1jrqA1 LYS 439 HG2 0.07 -0.08 -0.43 -0.04 1.46 0.99 1jrqA1 LYS 439 HG3 0.06 0.07 -0.01 -0.04 1.46 1.53 1jrqA1 LYS 439 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 1jrqA1 LYS 439 HD3 0.04 0.01 -0.07 -0.04 1.68 1.61 1jrqA1 LYS 439 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1jrqA1 LYS 439 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 1jrqA1 HIS 440 H 0.13 0.68 0.25 -0.55 8.41 8.93 1jrqA1 HIS 440 HA 0.02 0.17 0.79 -0.75 4.63 4.85 1jrqA1 HIS 440 HB2 -0.01 0.07 -0.03 -0.04 3.26 3.25 1jrqA1 HIS 440 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 1jrqA1 HIS 440 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 1jrqA1 HIS 440 HE1 -0.00 0.01 -0.09 -0.04 7.75 7.63 1jrqA1 GLN 441 H -0.21 0.21 0.01 -0.55 8.47 7.94 1jrqA1 GLN 441 HA -0.18 0.15 0.80 -0.75 4.36 4.38 1jrqA1 GLN 441 HB2 -0.06 -0.01 0.02 -0.04 2.15 2.05 1jrqA1 GLN 441 HB3 -0.09 -0.01 0.15 -0.04 2.02 2.03 1jrqA1 GLN 441 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 1jrqA1 GLN 441 HG3 -0.09 -0.02 -0.19 -0.04 2.39 2.05 1jrqA1 GLN 441 HE21 -0.05 0.41 -0.03 -0.04 6.97 7.26 1jrqA1 GLN 441 HE22 -0.09 0.16 -0.39 -0.04 7.69 7.33 1jrqA1 GLU 442 H -0.37 0.27 -0.10 -0.55 8.60 7.86 1jrqA1 GLU 442 HA -0.23 0.01 0.43 -0.75 4.29 3.75 1jrqA1 GLU 442 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 1jrqA1 GLU 442 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 1jrqA1 GLU 442 HG2 0.05 -0.01 -0.05 -0.04 2.34 2.29 1jrqA1 GLU 442 HG3 0.01 0.19 -0.20 -0.04 2.34 2.30 1jrqA1 MET 443 H -0.03 0.08 0.18 -0.55 8.47 8.15 1jrqA1 MET 443 HA -0.03 0.02 0.37 -0.75 4.52 4.12 1jrqA1 MET 443 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 1jrqA1 MET 443 HB3 -0.00 -0.01 0.13 -0.04 2.03 2.10 1jrqA1 MET 443 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.56 1jrqA1 MET 443 HG3 -0.01 0.04 -0.26 -0.04 2.56 2.29 1jrqA1 MET 443 HE3 -0.00 0.00 0.03 -0.04 2.10 2.08 1jrqA1 GLY 444 H -0.02 0.09 0.18 -0.55 8.43 8.13 1jrqA1 GLY 444 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1jrqA1 GLY 444 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 1jrqA1 GLN 445 H -0.03 0.56 -0.22 -0.55 8.47 8.23 1jrqA1 GLN 445 HA -0.01 0.17 0.92 -0.75 4.36 4.68 1jrqA1 GLN 445 HB2 -0.03 -0.00 -0.08 -0.04 2.15 1.99 1jrqA1 GLN 445 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1jrqA1 GLN 445 HG2 -0.01 0.11 -0.42 -0.04 2.40 2.05 1jrqA1 GLN 445 HG3 0.00 -0.08 -0.11 -0.04 2.39 2.17 1jrqA1 GLN 445 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.91 1jrqA1 GLN 445 HE22 -0.00 0.03 0.06 -0.04 7.69 7.74 1jrqA1 PRO 446 HA -0.01 -0.02 0.45 -0.51 4.44 4.36 1jrqA1 PRO 446 HB2 0.00 0.09 0.03 -0.04 2.28 2.36 1jrqA1 PRO 446 HB3 -0.00 0.00 0.12 -0.04 2.02 2.09 1jrqA1 PRO 446 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 1jrqA1 PRO 446 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1jrqA1 PRO 446 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 1jrqA1 PRO 446 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 1jrqA1 ASN 447 H -0.01 0.04 0.20 -0.55 8.53 8.21 1jrqA1 ASN 447 HA -0.04 0.07 0.52 -0.75 4.76 4.56 1jrqA1 ASN 447 HB2 -0.02 0.01 0.11 -0.04 2.88 2.93 1jrqA1 ASN 447 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1jrqA1 ASN 447 HD21 0.02 -0.01 -0.32 -0.04 7.03 6.68 1jrqA1 ASN 447 HD22 0.01 -0.01 -0.23 -0.04 7.74 7.47 1jrqA1 VAL 448 H 0.01 0.32 0.20 -0.55 8.24 8.23 1jrqA1 VAL 448 HA 0.06 0.21 0.96 -0.75 4.13 4.61 1jrqA1 VAL 448 HB 0.10 -0.00 0.20 -0.04 2.12 2.38 1jrqA1 VAL 448 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 1jrqA1 VAL 448 HG23 0.05 0.03 -0.08 -0.04 0.95 0.90 1jrqA1 SER 449 H 0.06 0.36 0.15 -0.55 8.46 8.49 1jrqA1 SER 449 HA 0.09 0.25 0.89 -0.75 4.49 4.97 1jrqA1 SER 449 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.85 1jrqA1 SER 449 HB3 0.02 0.01 -0.07 -0.04 3.93 3.85 1jrqA1 THR 450 H -0.15 0.51 0.33 -0.55 8.28 8.42 1jrqA1 THR 450 HA -0.09 0.17 0.83 -0.75 4.39 4.56 1jrqA1 THR 450 HB -0.23 0.08 0.08 -0.04 4.32 4.22 1jrqA1 THR 450 HG23 -0.11 0.01 -0.18 -0.04 1.22 0.91 1jrqA1 GLU 451 H -0.02 0.18 0.16 -0.55 8.60 8.37 1jrqA1 GLU 451 HA 0.01 0.09 0.87 -0.75 4.29 4.51 1jrqA1 GLU 451 HB2 0.36 0.07 0.05 -0.04 2.09 2.53 1jrqA1 GLU 451 HB3 0.16 -0.02 0.04 -0.04 1.99 2.12 1jrqA1 GLU 451 HG2 0.05 -0.05 0.08 -0.04 2.34 2.39 1jrqA1 GLU 451 HG3 0.12 0.05 -0.28 -0.04 2.34 2.19 1jrqA1 ARG 452 H -0.14 0.86 0.32 -0.55 8.46 8.95 1jrqA1 ARG 452 HA -0.03 0.04 0.73 -0.75 4.34 4.34 1jrqA1 ARG 452 HB2 -0.07 -0.02 -0.19 -0.04 1.90 1.57 1jrqA1 ARG 452 HB3 -0.18 0.21 -0.22 -0.04 1.80 1.57 1jrqA1 ARG 452 HG2 -0.09 -0.05 -0.36 -0.04 1.67 1.13 1jrqA1 ARG 452 HG3 0.02 -0.12 0.01 -0.04 1.67 1.54 1jrqA1 ARG 452 HD2 -0.08 0.21 -0.06 -0.04 3.22 3.25 1jrqA1 ARG 452 HD3 -0.00 -0.08 -0.07 -0.04 3.22 3.03 1jrqA1 ARG 453 H 0.10 0.17 0.26 -0.55 8.46 8.44 1jrqA1 ARG 453 HA 0.11 0.32 0.97 -0.75 4.34 4.99 1jrqA1 ARG 453 HB2 0.34 -0.05 0.07 -0.04 1.90 2.22 1jrqA1 ARG 453 HB3 0.45 0.02 -0.02 -0.04 1.80 2.20 1jrqA1 ARG 453 HG2 0.12 -0.00 -0.32 -0.04 1.67 1.42 1jrqA1 ARG 453 HG3 0.18 0.00 -0.07 -0.04 1.67 1.74 1jrqA1 ARG 453 HD2 0.21 -0.02 -0.13 -0.04 3.22 3.24 1jrqA1 ARG 453 HD3 0.16 0.14 -0.07 -0.04 3.22 3.42 1jrqA1 GLU 454 H 0.04 0.48 0.31 -0.55 8.60 8.88 1jrqA1 GLU 454 HA 0.06 0.26 0.96 -0.75 4.29 4.82 1jrqA1 GLU 454 HB2 -0.17 0.00 -0.06 -0.04 2.09 1.82 1jrqA1 GLU 454 HB3 -0.27 0.03 -0.20 -0.04 1.99 1.51 1jrqA1 GLU 454 HG2 -0.65 -0.01 -0.18 -0.04 2.34 1.46 1jrqA1 GLU 454 HG3 -0.22 -0.07 -0.41 -0.04 2.34 1.60 1jrqA1 LEU 455 H -0.42 0.68 0.29 -0.55 8.37 8.37 1jrqA1 LEU 455 HA -0.75 0.13 0.88 -0.75 4.35 3.86 1jrqA1 LEU 455 HB2 -2.79 -0.04 -0.03 -0.04 1.64 -1.26 1jrqA1 LEU 455 HB3 -0.82 -0.03 0.14 -0.04 1.64 0.90 1jrqA1 LEU 455 HG -0.60 0.08 -0.29 -0.04 1.64 0.79 1jrqA1 LEU 455 HD13 -1.08 -0.01 -0.19 -0.04 0.93 -0.39 1jrqA1 LEU 455 HD23 -0.47 -0.00 -0.17 -0.04 0.89 0.21 1jrqA1 VAL 456 H -0.69 0.85 0.33 -0.55 8.24 8.19 1jrqA1 VAL 456 HA -0.30 0.31 1.16 -0.75 4.13 4.55 1jrqA1 VAL 456 HB -1.95 -0.01 0.01 -0.04 2.12 0.13 1jrqA1 VAL 456 HG13 -0.21 -0.01 -0.32 -0.04 0.97 0.39 1jrqA1 VAL 456 HG23 -0.36 0.00 -0.24 -0.04 0.95 0.30 1jrqA1 VAL 457 H -0.05 0.58 0.29 -0.55 8.24 8.52 1jrqA1 VAL 457 HA -0.04 0.24 0.95 -0.75 4.13 4.53 1jrqA1 VAL 457 HB 0.16 -0.05 0.24 -0.04 2.12 2.43 1jrqA1 VAL 457 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 1jrqA1 VAL 457 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.82 1jrqA1 ARG 458 H 0.16 0.76 0.30 -0.55 8.46 9.13 1jrqA1 ARG 458 HA 0.32 0.42 1.19 -0.75 4.34 5.53 1jrqA1 ARG 458 HB2 0.34 -0.06 -0.09 -0.04 1.90 2.05 1jrqA1 ARG 458 HB3 0.40 -0.06 0.07 -0.04 1.80 2.17 1jrqA1 ARG 458 HG2 0.23 -0.04 -0.33 -0.04 1.67 1.49 1jrqA1 ARG 458 HG3 0.27 0.02 -0.09 -0.04 1.67 1.83 1jrqA1 ARG 458 HD2 0.23 0.00 -0.05 -0.04 3.22 3.35 1jrqA1 ARG 458 HD3 0.19 0.05 -0.08 -0.04 3.22 3.34 1jrqA1 TRP 459 H 0.48 0.56 0.41 -0.55 7.97 8.88 1jrqA1 TRP 459 HA 0.13 0.22 0.95 -0.75 4.62 5.17 1jrqA1 TRP 459 HB2 0.12 -0.01 -0.03 -0.04 3.23 3.27 1jrqA1 TRP 459 HB3 0.25 -0.03 0.13 -0.04 3.23 3.54 1jrqA1 TRP 459 HD1 0.07 0.36 0.14 -0.04 7.22 7.76 1jrqA1 TRP 459 HE1 0.06 0.03 -0.01 -0.04 10.20 10.25 1jrqA1 TRP 459 HE3 0.21 -0.04 -0.02 -0.04 7.59 7.70 1jrqA1 TRP 459 HZ2 0.06 0.07 -0.66 -0.04 7.44 6.86 1jrqA1 TRP 459 HZ3 -0.49 -0.06 -0.06 -0.04 7.13 6.48 1jrqA1 TRP 459 HH2 -0.01 -0.11 -0.31 -0.04 7.19 6.72 1jrqA1 ILE 460 H -0.20 0.36 0.25 -0.55 8.25 8.11 1jrqA1 ILE 460 HA -0.34 0.37 1.26 -0.75 4.18 4.71 1jrqA1 ILE 460 HB -0.14 0.15 0.10 -0.04 1.89 1.96 1jrqA1 ILE 460 HG12 -0.03 -0.02 -0.28 -0.04 1.49 1.12 1jrqA1 ILE 460 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.97 1jrqA1 ILE 460 HG23 -0.19 -0.01 -0.22 -0.04 0.93 0.48 1jrqA1 ILE 460 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1jrqA1 SER 461 H -0.43 0.69 0.39 -0.55 8.46 8.56 1jrqA1 SER 461 HA -0.28 0.19 0.92 -0.75 4.49 4.57 1jrqA1 SER 461 HB2 -1.05 -0.02 -0.17 -0.04 3.95 2.67 1jrqA1 SER 461 HB3 -0.24 -0.11 -0.01 -0.04 3.93 3.53 1jrqA1 THR 462 H -0.07 0.68 0.19 -0.55 8.28 8.53 1jrqA1 THR 462 HA -0.14 0.12 0.97 -0.75 4.39 4.59 1jrqA1 THR 462 HB -0.08 0.05 0.06 -0.04 4.32 4.31 1jrqA1 THR 462 HG23 -0.15 0.00 -0.23 -0.04 1.22 0.80 1jrqA1 VAL 463 H -0.10 0.26 0.01 -0.55 8.24 7.85 1jrqA1 VAL 463 HA -0.05 0.18 0.89 -0.75 4.13 4.40 1jrqA1 VAL 463 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 1jrqA1 VAL 463 HG13 -0.36 -0.01 -0.09 -0.04 0.97 0.46 1jrqA1 VAL 463 HG23 0.08 0.01 -0.31 -0.04 0.95 0.68 1jrqA1 GLY 464 H -0.00 0.19 0.04 -0.55 8.43 8.12 1jrqA1 GLY 464 HA2 0.27 0.03 0.33 -0.51 4.01 4.13 1jrqA1 GLY 464 HA3 0.01 0.02 0.47 -0.51 4.01 4.00 1jrqA1 ASN 465 H -0.63 0.13 0.18 -0.55 8.53 7.66 1jrqA1 ASN 465 HA -0.88 0.16 0.64 -0.75 4.76 3.92 1jrqA1 ASN 465 HB2 -1.33 0.17 0.16 -0.04 2.88 1.84 1jrqA1 ASN 465 HB3 -3.65 -0.09 0.03 -0.04 2.79 -0.96 1jrqA1 ASN 465 HD21 -0.21 -0.12 0.04 -0.04 7.03 6.70 1jrqA1 ASN 465 HD22 -0.39 0.59 0.10 -0.04 7.74 8.00 1jrqA1 ASP 467 HA -0.32 -0.03 0.37 -0.75 4.63 3.90 1jrqA1 ASP 467 HB2 -0.34 -0.10 -0.12 -0.04 2.71 2.12 1jrqA1 ASP 467 HB3 -0.26 0.01 -0.15 -0.04 2.70 2.25 1jrqA1 TYR 468 H -0.17 0.74 0.39 -0.55 8.29 8.70 1jrqA1 TYR 468 HA -0.34 0.34 1.14 -0.75 4.56 4.95 1jrqA1 TYR 468 HB2 0.02 -0.05 0.16 -0.04 3.06 3.15 1jrqA1 TYR 468 HB3 -0.21 -0.02 0.03 -0.04 2.98 2.74 1jrqA1 TYR 468 HD2 -0.06 0.05 -0.00 -0.04 7.15 7.10 1jrqA1 TYR 468 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.64 1jrqA1 ILE 469 H -0.47 0.69 0.39 -0.55 8.25 8.30 1jrqA1 ILE 469 HA -0.13 0.27 1.05 -0.75 4.18 4.62 1jrqA1 ILE 469 HB -0.58 -0.13 0.11 -0.04 1.89 1.24 1jrqA1 ILE 469 HG12 -0.14 0.04 -0.16 -0.04 1.49 1.18 1jrqA1 ILE 469 HG13 -0.32 -0.01 -0.36 -0.04 1.21 0.48 1jrqA1 ILE 469 HG23 0.19 0.00 -0.20 -0.04 0.93 0.88 1jrqA1 ILE 469 HD13 -0.27 -0.01 -0.16 -0.04 0.88 0.40 1jrqA1 PHE 470 H 0.33 0.75 0.43 -0.55 8.34 9.30 1jrqA1 PHE 470 HA 0.12 0.33 1.31 -0.75 4.62 5.62 1jrqA1 PHE 470 HB2 0.66 -0.02 0.17 -0.04 3.15 3.92 1jrqA1 PHE 470 HB3 0.32 0.00 0.02 -0.04 3.06 3.37 1jrqA1 PHE 470 HD2 0.18 0.09 -0.10 -0.04 7.28 7.40 1jrqA1 PHE 470 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.22 1jrqA1 PHE 470 HZ 0.09 -0.07 -0.08 -0.04 7.32 7.22 1jrqA1 ASP 471 H 0.09 0.65 0.32 -0.55 8.40 8.92 1jrqA1 ASP 471 HA 0.21 0.37 1.17 -0.75 4.63 5.64 1jrqA1 ASP 471 HB2 -0.01 -0.10 0.07 -0.04 2.71 2.63 1jrqA1 ASP 471 HB3 -0.05 -0.01 -0.18 -0.04 2.70 2.41 1jrqA1 TRP 472 H 0.28 0.68 0.32 -0.55 7.97 8.70 1jrqA1 TRP 472 HA -0.27 0.18 0.80 -0.75 4.62 4.57 1jrqA1 TRP 472 HB2 -0.11 -0.03 0.21 -0.04 3.23 3.26 1jrqA1 TRP 472 HB3 -0.37 -0.01 0.02 -0.04 3.23 2.83 1jrqA1 TRP 472 HD1 0.07 0.15 -0.13 -0.04 7.22 7.27 1jrqA1 TRP 472 HE1 0.09 0.01 -0.11 -0.04 10.20 10.15 1jrqA1 TRP 472 HE3 -0.36 0.01 -0.10 -0.04 7.59 7.10 1jrqA1 TRP 472 HZ2 0.07 -0.07 -0.23 -0.04 7.44 7.17 1jrqA1 TRP 472 HZ3 -0.21 -0.03 -0.16 -0.04 7.13 6.70 1jrqA1 TRP 472 HH2 -0.04 -0.01 -0.21 -0.04 7.19 6.88 1jrqA1 ILE 473 H -0.32 0.88 0.26 -0.55 8.25 8.52 1jrqA1 ILE 473 HA -0.20 0.31 1.04 -0.75 4.18 4.57 1jrqA1 ILE 473 HB -0.11 -0.14 0.13 -0.04 1.89 1.73 1jrqA1 ILE 473 HG12 -0.18 0.01 -0.31 -0.04 1.49 0.96 1jrqA1 ILE 473 HG13 -0.19 0.01 -0.58 -0.04 1.21 0.40 1jrqA1 ILE 473 HG23 -0.23 -0.01 -0.27 -0.04 0.93 0.39 1jrqA1 ILE 473 HD13 -0.14 -0.02 -0.19 -0.04 0.88 0.49 1jrqA1 PHE 474 H -0.04 0.76 0.32 -0.55 8.34 8.83 1jrqA1 PHE 474 HA -0.30 0.20 0.92 -0.75 4.62 4.68 1jrqA1 PHE 474 HB2 -0.45 -0.07 0.19 -0.04 3.15 2.78 1jrqA1 PHE 474 HB3 -1.05 0.05 -0.02 -0.04 3.06 2.00 1jrqA1 PHE 474 HD2 -1.36 0.11 -0.06 -0.04 7.28 5.94 1jrqA1 PHE 474 HE2 -0.69 0.01 -0.13 -0.04 7.38 6.53 1jrqA1 PHE 474 HZ -1.06 -0.02 -0.13 -0.04 7.32 6.07 1jrqA1 HIS 475 H 0.48 0.82 0.32 -0.55 8.41 9.48 1jrqA1 HIS 475 HA 0.30 0.14 0.77 -0.75 4.63 5.08 1jrqA1 HIS 475 HB2 0.28 -0.08 0.13 -0.04 3.26 3.55 1jrqA1 HIS 475 HB3 0.19 -0.10 0.08 -0.04 3.20 3.33 1jrqA1 HIS 475 HD2 -0.04 0.17 -0.27 -0.04 6.97 6.78 1jrqA1 HIS 475 HE1 -0.04 0.04 -0.11 -0.04 7.75 7.59 1jrqA1 GLU 476 H 0.43 0.37 0.30 -0.55 8.60 9.16 1jrqA1 GLU 476 HA 0.33 0.07 0.39 -0.75 4.29 4.32 1jrqA1 GLU 476 HB2 0.14 -0.05 0.23 -0.04 2.09 2.38 1jrqA1 GLU 476 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1jrqA1 GLU 476 HG2 -0.45 -0.03 0.08 -0.04 2.34 1.90 1jrqA1 GLU 476 HG3 0.14 0.12 0.13 -0.04 2.34 2.68 1jrqA1 ASN 477 H 0.27 0.05 -0.19 -0.55 8.53 8.12 1jrqA1 ASN 477 HA 0.02 0.13 0.48 -0.75 4.76 4.64 1jrqA1 ASN 477 HB2 0.01 0.00 0.20 -0.04 2.88 3.05 1jrqA1 ASN 477 HB3 0.08 -0.02 0.09 -0.04 2.79 2.90 1jrqA1 ASN 477 HD21 0.15 0.05 0.01 -0.04 7.03 7.21 1jrqA1 ASN 477 HD22 0.11 0.04 0.05 -0.04 7.74 7.89 1jrqA1 GLY 478 H 0.59 0.51 -0.47 -0.55 8.43 8.52 1jrqA1 GLY 478 HA2 0.32 0.03 0.29 -0.51 4.01 4.13 1jrqA1 GLY 478 HA3 0.13 0.13 0.80 -0.51 4.01 4.56 1jrqA1 THR 479 H 0.26 -0.06 -0.25 -0.55 8.28 7.67 1jrqA1 THR 479 HA 0.15 0.27 0.75 -0.75 4.39 4.80 1jrqA1 THR 479 HB -0.52 -0.13 0.04 -0.04 4.32 3.66 1jrqA1 THR 479 HG23 -0.42 0.01 -0.18 -0.04 1.22 0.59 1jrqA1 ILE 480 H -0.01 0.69 0.43 -0.55 8.25 8.81 1jrqA1 ILE 480 HA -0.24 0.29 1.14 -0.75 4.18 4.61 1jrqA1 ILE 480 HB -0.13 -0.04 0.13 -0.04 1.89 1.81 1jrqA1 ILE 480 HG12 -0.91 -0.01 -0.07 -0.04 1.49 0.45 1jrqA1 ILE 480 HG13 -0.04 0.08 -0.33 -0.04 1.21 0.88 1jrqA1 ILE 480 HG23 -0.49 -0.02 -0.21 -0.04 0.93 0.16 1jrqA1 ILE 480 HD13 -0.18 -0.02 -0.13 -0.04 0.88 0.52 1jrqA1 GLY 481 H -0.19 0.70 0.38 -0.55 8.43 8.77 1jrqA1 GLY 481 HA2 -0.18 0.25 1.10 -0.51 4.01 4.68 1jrqA1 GLY 481 HA3 -0.08 -0.01 0.35 -0.51 4.01 3.76 1jrqA1 ILE 482 H -0.27 0.50 0.16 -0.55 8.25 8.09 1jrqA1 ILE 482 HA -0.69 0.34 1.10 -0.75 4.18 4.18 1jrqA1 ILE 482 HB -0.84 -0.04 0.05 -0.04 1.89 1.02 1jrqA1 ILE 482 HG12 -1.11 0.05 -0.15 -0.04 1.49 0.24 1jrqA1 ILE 482 HG13 -0.54 -0.10 -0.65 -0.04 1.21 -0.12 1jrqA1 ILE 482 HG23 -1.85 0.01 -0.13 -0.04 0.93 -1.08 1jrqA1 ILE 482 HD13 -0.71 -0.01 -0.17 -0.04 0.88 -0.05 1jrqA1 ASP 483 H -0.26 0.53 0.31 -0.55 8.40 8.44 1jrqA1 ASP 483 HA -0.07 0.32 1.12 -0.75 4.63 5.24 1jrqA1 ASP 483 HB2 -0.05 -0.06 0.08 -0.04 2.71 2.64 1jrqA1 ASP 483 HB3 0.17 0.03 0.01 -0.04 2.70 2.86 1jrqA1 ALA 484 H -0.02 0.50 0.35 -0.55 8.40 8.69 1jrqA1 ALA 484 HA -0.50 0.32 1.16 -0.75 4.34 4.57 1jrqA1 ALA 484 HB3 -0.70 -0.01 0.03 -0.04 1.41 0.68 1jrqA1 GLY 485 H -0.75 0.84 0.43 -0.55 8.43 8.40 1jrqA1 GLY 485 HA2 -1.08 0.31 1.16 -0.51 4.01 3.90 1jrqA1 GLY 485 HA3 -2.10 -0.05 0.31 -0.51 4.01 1.67 1jrqA1 ALA 486 H -0.63 0.66 0.43 -0.55 8.40 8.31 1jrqA1 ALA 486 HA -0.40 0.32 1.16 -0.75 4.34 4.66 1jrqA1 ALA 486 HB3 -0.27 -0.02 0.01 -0.04 1.41 1.09 1jrqA1 THR 487 H -0.47 0.79 0.35 -0.55 8.28 8.40 1jrqA1 THR 487 HA -0.25 0.16 0.50 -0.75 4.39 4.06 1jrqA1 THR 487 HB -0.29 -0.09 -0.12 -0.04 4.32 3.78 1jrqA1 THR 487 HG23 -0.28 -0.00 -0.14 -0.04 1.22 0.75 1jrqA1 GLY 488 H -0.26 0.14 0.24 -0.55 8.43 8.01 1jrqA1 GLY 488 HA2 -0.38 -0.06 0.42 -0.51 4.01 3.49 1jrqA1 GLY 488 HA3 -0.37 0.41 1.42 -0.51 4.01 4.95 1jrqA1 ILE 489 H -0.50 0.82 0.29 -0.55 8.25 8.30 1jrqA1 ILE 489 HA -0.26 0.16 0.98 -0.75 4.18 4.30 1jrqA1 ILE 489 HB -0.91 -0.05 0.17 -0.04 1.89 1.06 1jrqA1 ILE 489 HG12 -0.73 0.02 0.06 -0.04 1.49 0.80 1jrqA1 ILE 489 HG13 -0.52 -0.11 0.03 -0.04 1.21 0.57 1jrqA1 ILE 489 HG23 -0.14 0.05 -0.11 -0.04 0.93 0.69 1jrqA1 ILE 489 HD13 -0.94 0.05 -0.14 -0.04 0.88 -0.19 1jrqA1 GLU 490 H 0.19 0.19 0.04 -0.55 8.60 8.47 1jrqA1 GLU 490 HA 0.08 0.07 0.37 -0.75 4.29 4.05 1jrqA1 GLU 490 HB2 0.41 -0.01 -0.06 -0.04 2.09 2.39 1jrqA1 GLU 490 HB3 0.17 0.02 -0.19 -0.04 1.99 1.96 1jrqA1 GLU 490 HG2 0.26 0.00 -0.11 -0.04 2.34 2.45 1jrqA1 GLU 490 HG3 0.23 0.08 -0.10 -0.04 2.34 2.51 1jrqA1 ALA 491 H 0.15 0.13 0.11 -0.55 8.40 8.25 1jrqA1 ALA 491 HA 0.24 0.08 0.52 -0.75 4.34 4.42 1jrqA1 ALA 491 HB3 0.20 0.00 0.12 -0.04 1.41 1.69 1jrqA1 VAL 492 H 0.37 0.26 0.18 -0.55 8.24 8.49 1jrqA1 VAL 492 HA 0.17 0.22 1.16 -0.75 4.13 4.92 1jrqA1 VAL 492 HB -0.18 -0.10 -0.12 -0.04 2.12 1.68 1jrqA1 VAL 492 HG13 -0.52 0.01 -0.41 -0.04 0.97 0.01 1jrqA1 VAL 492 HG23 0.10 0.03 -0.10 -0.04 0.95 0.93 1jrqA1 LYS 493 H 0.01 0.60 0.34 -0.55 8.42 8.81 1jrqA1 LYS 493 HA 0.55 0.13 0.95 -0.75 4.32 5.20 1jrqA1 LYS 493 HB2 -0.47 -0.01 -0.02 -0.04 1.87 1.33 1jrqA1 LYS 493 HB3 -0.15 -0.03 0.09 -0.04 1.79 1.67 1jrqA1 LYS 493 HG2 0.06 0.21 -0.24 -0.04 1.46 1.44 1jrqA1 LYS 493 HG3 0.34 -0.09 0.02 -0.04 1.46 1.69 1jrqA1 LYS 493 HD2 -0.68 -0.02 -0.06 -0.04 1.69 0.88 1jrqA1 LYS 493 HD3 -0.18 0.06 -0.08 -0.04 1.68 1.44 1jrqA1 LYS 493 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 1jrqA1 LYS 493 HE3 0.05 -0.10 -0.04 -0.04 2.99 2.87 1jrqA1 GLY 494 H 0.19 0.04 0.14 -0.55 8.43 8.24 1jrqA1 GLY 494 HA2 0.06 0.35 0.69 -0.51 4.01 4.60 1jrqA1 GLY 494 HA3 0.09 0.05 0.35 -0.51 4.01 3.98 1jrqA1 VAL 495 H 0.03 0.73 0.32 -0.55 8.24 8.77 1jrqA1 VAL 495 HA 0.02 0.13 0.80 -0.75 4.13 4.33 1jrqA1 VAL 495 HB -0.01 -0.24 0.05 -0.04 2.12 1.87 1jrqA1 VAL 495 HG13 -0.03 0.07 -0.35 -0.04 0.97 0.62 1jrqA1 VAL 495 HG23 -0.02 0.03 -0.36 -0.04 0.95 0.56 1jrqA1 LYS 496 H 0.01 0.07 0.11 -0.55 8.42 8.05 1jrqA1 LYS 496 HA 0.02 0.26 0.63 -0.75 4.32 4.47 1jrqA1 LYS 496 HB2 0.00 -0.12 0.08 -0.04 1.87 1.79 1jrqA1 LYS 496 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1jrqA1 LYS 496 HG2 0.02 0.12 0.01 -0.04 1.46 1.56 1jrqA1 LYS 496 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 1jrqA1 LYS 496 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1jrqA1 LYS 496 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1jrqA1 LYS 496 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1jrqA1 LYS 496 HE3 0.01 0.07 0.06 -0.04 2.99 3.09 1jrqA1 ALA 497 H -0.00 0.03 -0.12 -0.55 8.40 7.76 1jrqA1 ALA 497 HA 0.00 -0.03 0.47 -0.75 4.34 4.03 1jrqA1 ALA 497 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 1jrqA1 LYS 498 H 0.01 -0.04 0.27 -0.55 8.42 8.11 1jrqA1 LYS 498 HA 0.10 0.05 0.87 -0.75 4.32 4.59 1jrqA1 LYS 498 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.87 1jrqA1 LYS 498 HB3 -0.19 0.02 0.05 -0.04 1.79 1.63 1jrqA1 LYS 498 HG2 0.02 0.05 -0.03 -0.04 1.46 1.45 1jrqA1 LYS 498 HG3 -0.00 0.12 -0.05 -0.04 1.46 1.49 1jrqA1 LYS 498 HD2 -0.03 0.05 0.00 -0.04 1.69 1.67 1jrqA1 LYS 498 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.54 1jrqA1 LYS 498 HE2 -0.12 0.04 0.01 -0.04 2.99 2.87 1jrqA1 LYS 498 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1jrqA1 THR 499 H 0.02 -0.04 0.22 -0.55 8.28 7.94 1jrqA1 THR 499 HA 0.05 0.37 0.82 -0.75 4.39 4.87 1jrqA1 THR 499 HB -0.00 0.06 0.16 -0.04 4.32 4.51 1jrqA1 THR 499 HG23 0.08 0.05 -0.16 -0.04 1.22 1.15 1jrqA1 MET 500 H -0.19 0.26 0.12 -0.55 8.47 8.12 1jrqA1 MET 500 HA -0.09 0.12 0.50 -0.75 4.52 4.29 1jrqA1 MET 500 HB2 -0.29 0.02 0.07 -0.04 2.15 1.91 1jrqA1 MET 500 HB3 -0.14 0.05 0.12 -0.04 2.03 2.02 1jrqA1 MET 500 HG2 -0.10 -0.01 0.03 -0.04 2.63 2.50 1jrqA1 MET 500 HG3 -0.10 0.06 0.03 -0.04 2.56 2.52 1jrqA1 MET 500 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.95 1jrqA1 HIS 501 H -0.13 -0.04 -0.47 -0.55 8.41 7.22 1jrqA1 HIS 501 HA -0.00 0.23 0.66 -0.75 4.63 4.76 1jrqA1 HIS 501 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.17 1jrqA1 HIS 501 HB3 -0.00 0.04 0.11 -0.04 3.20 3.31 1jrqA1 HIS 501 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 1jrqA1 HIS 501 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 1jrqA1 ASP 502 H 0.01 0.26 -0.29 -0.55 8.40 7.83 1jrqA1 ASP 502 HA 0.03 0.20 0.72 -0.75 4.63 4.82 1jrqA1 ASP 502 HB2 0.01 0.03 0.18 -0.04 2.71 2.88 1jrqA1 ASP 502 HB3 0.01 -0.00 0.11 -0.04 2.70 2.77 1jrqA1 GLU 503 H 0.01 0.17 0.16 -0.55 8.60 8.40 1jrqA1 GLU 503 HA 0.00 0.13 0.36 -0.75 4.29 4.03 1jrqA1 GLU 503 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1jrqA1 GLU 503 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 1jrqA1 GLU 503 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 1jrqA1 GLU 503 HG3 0.01 -0.02 0.14 -0.04 2.34 2.42 1jrqA1 THR 504 H -0.01 0.08 -0.14 -0.55 8.28 7.66 1jrqA1 THR 504 HA -0.02 0.20 0.66 -0.75 4.39 4.48 1jrqA1 THR 504 HB -0.02 -0.00 0.10 -0.04 4.32 4.36 1jrqA1 THR 504 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 1jrqA1 ALA 505 H -0.02 0.42 -0.44 -0.55 8.40 7.81 1jrqA1 ALA 505 HA -0.04 -0.01 0.27 -0.75 4.34 3.80 1jrqA1 ALA 505 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1jrqA1 LYS 506 H -0.04 0.22 -0.17 -0.55 8.42 7.87 1jrqA1 LYS 506 HA -0.07 0.09 0.33 -0.75 4.32 3.93 1jrqA1 LYS 506 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 1jrqA1 LYS 506 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.78 1jrqA1 LYS 506 HG2 -0.06 -0.02 -0.20 -0.04 1.46 1.15 1jrqA1 LYS 506 HG3 -0.08 0.03 -0.13 -0.04 1.46 1.23 1jrqA1 LYS 506 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1jrqA1 LYS 506 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1jrqA1 LYS 506 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 1jrqA1 LYS 506 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1jrqA1 ASP 507 H -0.05 0.11 -0.17 -0.55 8.40 7.73 1jrqA1 ASP 507 HA -0.11 0.09 0.49 -0.75 4.63 4.34 1jrqA1 ASP 507 HB2 -0.04 0.02 0.13 -0.04 2.71 2.77 1jrqA1 ASP 507 HB3 -0.05 0.00 0.01 -0.04 2.70 2.63 1jrqA1 ASP 508 H -0.06 0.75 -0.05 -0.55 8.40 8.49 1jrqA1 ASP 508 HA -0.06 0.01 0.39 -0.75 4.63 4.23 1jrqA1 ASP 508 HB2 -0.05 0.08 -0.02 -0.04 2.71 2.68 1jrqA1 ASP 508 HB3 -0.05 0.01 -0.09 -0.04 2.70 2.53 1jrqA1 THR 509 H -0.10 0.43 -0.38 -0.55 8.28 7.68 1jrqA1 THR 509 HA -0.12 0.26 0.82 -0.75 4.39 4.59 1jrqA1 THR 509 HB -0.10 -0.00 0.17 -0.04 4.32 4.35 1jrqA1 THR 509 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.98 1jrqA1 ARG 510 H -0.25 0.36 -0.34 -0.55 8.46 7.68 1jrqA1 ARG 510 HA -0.28 0.06 0.45 -0.75 4.34 3.82 1jrqA1 ARG 510 HB2 -0.36 0.00 0.17 -0.04 1.90 1.67 1jrqA1 ARG 510 HB3 -0.87 0.01 0.12 -0.04 1.80 1.02 1jrqA1 ARG 510 HG2 -1.33 0.01 -0.17 -0.04 1.67 0.14 1jrqA1 ARG 510 HG3 -0.39 -0.01 0.09 -0.04 1.67 1.32 1jrqA1 ARG 510 HD2 -0.38 -0.02 0.01 -0.04 3.22 2.78 1jrqA1 ARG 510 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.98 1jrqA1 TYR 511 H -0.27 0.13 -0.25 -0.55 8.29 7.35 1jrqA1 TYR 511 HA -0.11 0.29 0.97 -0.75 4.56 4.96 1jrqA1 TYR 511 HB2 -0.22 -0.03 0.01 -0.04 3.06 2.78 1jrqA1 TYR 511 HB3 -0.14 0.04 0.04 -0.04 2.98 2.89 1jrqA1 TYR 511 HD2 -0.11 0.07 -0.01 -0.04 7.15 7.06 1jrqA1 TYR 511 HE2 -0.05 -0.01 0.01 -0.04 6.85 6.76 1jrqA1 GLY 512 H -0.12 0.41 -0.33 -0.55 8.43 7.85 1jrqA1 GLY 512 HA2 -0.10 0.02 0.39 -0.51 4.01 3.81 1jrqA1 GLY 512 HA3 -0.12 0.10 0.21 -0.51 4.01 3.69 1jrqA1 THR 513 H -0.10 0.19 0.13 -0.55 8.28 7.94 1jrqA1 THR 513 HA -0.08 0.10 0.51 -0.75 4.39 4.16 1jrqA1 THR 513 HB -0.08 -0.13 -0.19 -0.04 4.32 3.88 1jrqA1 THR 513 HG23 -0.05 0.02 -0.26 -0.04 1.22 0.89 1jrqA1 LEU 514 H -0.08 0.14 0.07 -0.55 8.37 7.95 1jrqA1 LEU 514 HA -0.11 0.18 0.47 -0.75 4.35 4.13 1jrqA1 LEU 514 HB2 -0.07 -0.00 -0.05 -0.04 1.64 1.47 1jrqA1 LEU 514 HB3 -0.07 -0.08 0.10 -0.04 1.64 1.55 1jrqA1 LEU 514 HG -0.06 0.09 -0.31 -0.04 1.64 1.32 1jrqA1 LEU 514 HD13 -0.05 0.01 -0.20 -0.04 0.93 0.65 1jrqA1 LEU 514 HD23 -0.01 -0.01 -0.47 -0.04 0.89 0.35 1jrqA1 ILE 515 H -0.21 0.44 0.24 -0.55 8.25 8.16 1jrqA1 ILE 515 HA -0.08 0.11 0.80 -0.75 4.18 4.25 1jrqA1 ILE 515 HB -0.04 0.04 -0.16 -0.04 1.89 1.68 1jrqA1 ILE 515 HG12 -0.44 0.09 -0.12 -0.04 1.49 0.98 1jrqA1 ILE 515 HG13 -0.81 0.04 -0.33 -0.04 1.21 0.08 1jrqA1 ILE 515 HG23 -0.07 -0.02 -0.43 -0.04 0.93 0.37 1jrqA1 ILE 515 HD13 -0.31 -0.00 -0.22 -0.04 0.88 0.31 1jrqA1 ASP 516 H -0.21 0.44 0.09 -0.55 8.40 8.17 1jrqA1 ASP 516 HA -0.15 0.10 0.55 -0.75 4.63 4.38 1jrqA1 ASP 516 HB2 -0.33 0.05 -0.29 -0.04 2.71 2.09 1jrqA1 ASP 516 HB3 -0.22 0.04 -0.12 -0.04 2.70 2.35 1jrqA1 HIS 517 H -0.28 0.12 0.14 -0.55 8.41 7.83 1jrqA1 HIS 517 HA -0.00 0.19 0.61 -0.75 4.63 4.68 1jrqA1 HIS 517 HB2 0.05 0.00 0.17 -0.04 3.26 3.45 1jrqA1 HIS 517 HB3 0.03 -0.04 0.12 -0.04 3.20 3.27 1jrqA1 HIS 517 HD2 0.06 0.01 0.06 -0.04 6.97 7.06 1jrqA1 HIS 517 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.69 1jrqA1 ASN 518 H 0.07 0.39 0.38 -0.55 8.53 8.82 1jrqA1 ASN 518 HA 0.02 0.09 0.25 -0.75 4.76 4.37 1jrqA1 ASN 518 HB2 0.08 0.14 0.12 -0.04 2.88 3.18 1jrqA1 ASN 518 HB3 0.06 0.07 0.27 -0.04 2.79 3.14 1jrqA1 ASN 518 HD21 0.03 -0.06 -0.09 -0.04 7.03 6.87 1jrqA1 ASN 518 HD22 0.03 0.40 0.11 -0.04 7.74 8.24 1jrqA1 ILE 519 H -0.07 0.45 -0.48 -0.55 8.25 7.60 1jrqA1 ILE 519 HA -0.09 0.31 0.99 -0.75 4.18 4.63 1jrqA1 ILE 519 HB -0.30 -0.12 -0.16 -0.04 1.89 1.28 1jrqA1 ILE 519 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.31 1jrqA1 ILE 519 HG13 0.00 0.03 -0.55 -0.04 1.21 0.65 1jrqA1 ILE 519 HG23 -0.87 -0.04 -0.30 -0.04 0.93 -0.32 1jrqA1 ILE 519 HD13 0.12 0.04 -0.06 -0.04 0.88 0.94 1jrqA1 VAL 520 H -0.11 0.66 0.22 -0.55 8.24 8.46 1jrqA1 VAL 520 HA -0.17 0.20 1.19 -0.75 4.13 4.59 1jrqA1 VAL 520 HB -0.13 0.01 -0.01 -0.04 2.12 1.95 1jrqA1 VAL 520 HG13 -0.17 -0.00 -0.54 -0.04 0.97 0.21 1jrqA1 VAL 520 HG23 -0.10 0.03 -0.44 -0.04 0.95 0.40 1jrqA1 GLY 521 H -0.17 0.50 0.13 -0.55 8.43 8.35 1jrqA1 GLY 521 HA2 -0.08 0.19 0.55 -0.51 4.01 4.16 1jrqA1 GLY 521 HA3 -0.10 -0.04 0.26 -0.51 4.01 3.61 1jrqA1 THR 522 H -0.11 0.29 0.19 -0.55 8.28 8.10 1jrqA1 THR 522 HA -0.17 0.01 0.39 -0.75 4.39 3.86 1jrqA1 THR 522 HB -0.13 0.04 0.08 -0.04 4.32 4.27 1jrqA1 THR 522 HG23 -0.26 0.04 -0.02 -0.04 1.22 0.94 1jrqA1 THR 523 H -0.05 0.62 0.50 -0.55 8.28 8.80 1jrqA1 THR 523 HA -0.18 0.25 0.64 -0.75 4.39 4.34 1jrqA1 THR 523 HB -0.06 -0.03 0.14 -0.04 4.32 4.33 1jrqA1 THR 523 HG23 -0.15 0.01 -0.08 -0.04 1.22 0.96 1jrqA1 HIS 524 H -0.58 0.42 0.41 -0.55 8.41 8.11 1jrqA1 HIS 524 HA -0.29 0.10 0.63 -0.75 4.63 4.31 1jrqA1 HIS 524 HB2 -1.02 0.05 -0.02 -0.04 3.26 2.24 1jrqA1 HIS 524 HB3 -1.48 0.00 -0.12 -0.04 3.20 1.56 1jrqA1 HIS 524 HD2 -0.72 0.06 -0.35 -0.04 6.97 5.91 1jrqA1 HIS 524 HE1 -0.27 -0.07 -0.11 -0.04 7.75 7.25 1jrqA1 GLN 525 H -0.18 0.48 0.30 -0.55 8.47 8.52 1jrqA1 GLN 525 HA -0.16 0.16 1.17 -0.75 4.36 4.78 1jrqA1 GLN 525 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1jrqA1 GLN 525 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 1jrqA1 GLN 525 HG2 -0.09 0.01 0.04 -0.04 2.40 2.33 1jrqA1 GLN 525 HG3 -0.11 -0.04 -0.21 -0.04 2.39 1.99 1jrqA1 GLN 525 HE21 0.01 0.41 0.14 -0.04 6.97 7.49 1jrqA1 GLN 525 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.50 1jrqA1 HIS 526 H 0.02 0.55 0.33 -0.55 8.41 8.76 1jrqA1 HIS 526 HA -0.10 0.17 0.93 -0.75 4.63 4.87 1jrqA1 HIS 526 HB2 0.01 -0.08 0.18 -0.04 3.26 3.34 1jrqA1 HIS 526 HB3 -0.33 0.02 0.01 -0.04 3.20 2.86 1jrqA1 HIS 526 HD2 0.15 -0.03 -0.03 -0.04 6.97 7.01 1jrqA1 HIS 526 HE1 0.50 0.01 -0.17 -0.04 7.75 8.05 1jrqA1 ILE 527 H -0.17 0.66 0.29 -0.55 8.25 8.48 1jrqA1 ILE 527 HA -0.08 0.27 1.18 -0.75 4.18 4.80 1jrqA1 ILE 527 HB -0.05 -0.06 0.17 -0.04 1.89 1.91 1jrqA1 ILE 527 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.37 1jrqA1 ILE 527 HG13 -0.04 -0.13 -0.50 -0.04 1.21 0.49 1jrqA1 ILE 527 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 1jrqA1 ILE 527 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.69 1jrqA1 TYR 528 H 0.05 0.76 0.40 -0.55 8.29 8.95 1jrqA1 TYR 528 HA 0.01 0.03 0.97 -0.75 4.56 4.81 1jrqA1 TYR 528 HB2 0.03 0.05 0.09 -0.04 3.06 3.20 1jrqA1 TYR 528 HB3 -0.18 -0.04 0.06 -0.04 2.98 2.77 1jrqA1 TYR 528 HD2 0.13 0.06 -0.01 -0.04 7.15 7.28 1jrqA1 TYR 528 HE2 -0.19 0.01 -0.10 -0.04 6.85 6.53 1jrqA1 ASN 529 H -0.13 0.41 0.42 -0.55 8.53 8.68 1jrqA1 ASN 529 HA 0.10 0.46 1.13 -0.75 4.76 5.69 1jrqA1 ASN 529 HB2 0.23 0.05 -0.19 -0.04 2.88 2.92 1jrqA1 ASN 529 HB3 -0.20 -0.08 0.11 -0.04 2.79 2.58 1jrqA1 ASN 529 HD21 0.28 -0.05 -0.32 -0.04 7.03 6.90 1jrqA1 ASN 529 HD22 0.32 0.13 -0.26 -0.04 7.74 7.89 1jrqA1 PHE 530 H 0.23 0.70 0.36 -0.55 8.34 9.08 1jrqA1 PHE 530 HA 0.10 0.06 1.17 -0.75 4.62 5.19 1jrqA1 PHE 530 HB2 0.03 -0.01 0.14 -0.04 3.15 3.26 1jrqA1 PHE 530 HB3 0.04 0.05 -0.06 -0.04 3.06 3.05 1jrqA1 PHE 530 HD2 0.09 0.08 -0.12 -0.04 7.28 7.29 1jrqA1 PHE 530 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 1jrqA1 PHE 530 HZ 0.18 0.03 -0.16 -0.04 7.32 7.32 1jrqA1 ARG 531 H 0.08 0.56 0.22 -0.55 8.46 8.76 1jrqA1 ARG 531 HA -0.65 0.15 0.82 -0.75 4.34 3.91 1jrqA1 ARG 531 HB2 -0.72 -0.06 -0.03 -0.04 1.90 1.05 1jrqA1 ARG 531 HB3 -0.31 0.07 0.09 -0.04 1.80 1.60 1jrqA1 ARG 531 HG2 -0.60 -0.05 -0.28 -0.04 1.67 0.70 1jrqA1 ARG 531 HG3 -1.88 -0.01 -0.15 -0.04 1.67 -0.41 1jrqA1 ARG 531 HD2 -0.69 -0.02 -0.06 -0.04 3.22 2.40 1jrqA1 ARG 531 HD3 -0.39 0.01 -0.00 -0.04 3.22 2.79 1jrqA1 LEU 532 H -0.29 0.95 0.32 -0.55 8.37 8.80 1jrqA1 LEU 532 HA -0.06 0.18 1.10 -0.75 4.35 4.82 1jrqA1 LEU 532 HB2 -0.02 -0.02 0.18 -0.04 1.64 1.74 1jrqA1 LEU 532 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.58 1jrqA1 LEU 532 HG 0.06 -0.01 -0.47 -0.04 1.64 1.18 1jrqA1 LEU 532 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1jrqA1 LEU 532 HD23 0.18 0.03 -0.18 -0.04 0.89 0.87 1jrqA1 ASP 533 H -0.09 0.73 0.24 -0.55 8.40 8.73 1jrqA1 ASP 533 HA -0.02 0.10 0.74 -0.75 4.63 4.70 1jrqA1 ASP 533 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1jrqA1 ASP 533 HB3 0.05 -0.10 0.32 -0.04 2.70 2.93 1jrqA1 LEU 534 H 0.01 0.41 0.20 -0.55 8.37 8.44 1jrqA1 LEU 534 HA 0.04 0.01 0.56 -0.75 4.35 4.21 1jrqA1 LEU 534 HB2 0.02 -0.03 0.12 -0.04 1.64 1.72 1jrqA1 LEU 534 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 1jrqA1 LEU 534 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 1jrqA1 LEU 534 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1jrqA1 LEU 534 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 1jrqA1 ASP 535 H 0.11 0.54 -0.08 -0.55 8.40 8.43 1jrqA1 ASP 535 HA 0.07 0.22 0.69 -0.75 4.63 4.86 1jrqA1 ASP 535 HB2 0.26 -0.13 -0.11 -0.04 2.71 2.70 1jrqA1 ASP 535 HB3 0.02 -0.04 -0.33 -0.04 2.70 2.31 1jrqA1 VAL 536 H 0.07 0.16 -0.18 -0.55 8.24 7.74 1jrqA1 VAL 536 HA 0.14 0.10 0.47 -0.75 4.13 4.09 1jrqA1 VAL 536 HB 0.13 -0.00 -0.07 -0.04 2.12 2.14 1jrqA1 VAL 536 HG13 0.38 0.00 -0.25 -0.04 0.97 1.06 1jrqA1 VAL 536 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 1jrqA1 ASP 537 H 0.24 0.80 0.35 -0.55 8.40 9.24 1jrqA1 ASP 537 HA 0.07 -0.07 0.38 -0.75 4.63 4.25 1jrqA1 ASP 537 HB2 0.04 -0.03 -0.19 -0.04 2.71 2.49 1jrqA1 ASP 537 HB3 -0.03 0.10 0.09 -0.04 2.70 2.82 1jrqA1 GLY 538 H -0.03 0.30 -0.85 -0.55 8.43 7.30 1jrqA1 GLY 538 HA2 -0.17 -0.06 0.17 -0.51 4.01 3.44 1jrqA1 GLY 538 HA3 -0.07 0.17 0.49 -0.51 4.01 4.09 1jrqA1 GLU 539 H -0.09 0.10 0.03 -0.55 8.60 8.09 1jrqA1 GLU 539 HA -0.02 0.10 0.43 -0.75 4.29 4.04 1jrqA1 GLU 539 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.04 1jrqA1 GLU 539 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.96 1jrqA1 GLU 539 HG2 -0.01 -0.01 -0.28 -0.04 2.34 2.00 1jrqA1 GLU 539 HG3 -0.05 0.00 0.00 -0.04 2.34 2.25 1jrqA1 ASN 540 H -0.02 0.03 -0.11 -0.55 8.53 7.89 1jrqA1 ASN 540 HA 0.01 0.05 0.24 -0.75 4.76 4.32 1jrqA1 ASN 540 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.85 1jrqA1 ASN 540 HB3 0.01 0.11 -0.24 -0.04 2.79 2.63 1jrqA1 ASN 540 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.96 1jrqA1 ASN 540 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1jrqA1 ASN 541 H 0.03 0.59 0.28 -0.55 8.53 8.88 1jrqA1 ASN 541 HA 0.03 0.18 1.05 -0.75 4.76 5.27 1jrqA1 ASN 541 HB2 0.05 -0.07 0.04 -0.04 2.88 2.86 1jrqA1 ASN 541 HB3 0.05 0.10 0.09 -0.04 2.79 2.99 1jrqA1 ASN 541 HD21 0.04 0.18 -0.48 -0.04 7.03 6.73 1jrqA1 ASN 541 HD22 0.03 0.16 -0.49 -0.04 7.74 7.40 1jrqA1 SER 542 H 0.03 0.73 0.44 -0.55 8.46 9.12 1jrqA1 SER 542 HA 0.03 0.35 1.01 -0.75 4.49 5.13 1jrqA1 SER 542 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.91 1jrqA1 SER 542 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 1jrqA1 LEU 543 H 0.03 0.26 0.24 -0.55 8.37 8.35 1jrqA1 LEU 543 HA 0.00 0.27 0.95 -0.75 4.35 4.82 1jrqA1 LEU 543 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 1jrqA1 LEU 543 HB3 0.02 0.08 0.26 -0.04 1.64 1.96 1jrqA1 LEU 543 HG -0.01 -0.03 -0.17 -0.04 1.64 1.39 1jrqA1 LEU 543 HD13 0.02 0.06 -0.04 -0.04 0.93 0.93 1jrqA1 LEU 543 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 1jrqA1 VAL 544 H -0.06 0.88 0.43 -0.55 8.24 8.94 1jrqA1 VAL 544 HA -0.11 0.13 1.16 -0.75 4.13 4.55 1jrqA1 VAL 544 HB -0.11 -0.02 0.04 -0.04 2.12 1.99 1jrqA1 VAL 544 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.58 1jrqA1 VAL 544 HG23 -0.03 -0.00 -0.26 -0.04 0.95 0.62 1jrqA1 ALA 545 H -0.39 0.74 0.38 -0.55 8.40 8.58 1jrqA1 ALA 545 HA -0.25 0.22 0.98 -0.75 4.34 4.54 1jrqA1 ALA 545 HB3 -0.90 -0.01 0.09 -0.04 1.41 0.55 1jrqA1 MET 546 H -0.20 0.67 0.29 -0.55 8.47 8.69 1jrqA1 MET 546 HA -0.12 0.22 0.90 -0.75 4.52 4.77 1jrqA1 MET 546 HB2 -0.23 -0.02 0.10 -0.04 2.15 1.95 1jrqA1 MET 546 HB3 -0.08 -0.05 -0.07 -0.04 2.03 1.79 1jrqA1 MET 546 HG2 -0.08 -0.03 -0.09 -0.04 2.63 2.39 1jrqA1 MET 546 HG3 -0.20 0.01 -0.48 -0.04 2.56 1.85 1jrqA1 MET 546 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.95 1jrqA1 ASP 547 H 0.02 0.59 0.20 -0.55 8.40 8.66 1jrqA1 ASP 547 HA -0.02 0.21 1.11 -0.75 4.63 5.18 1jrqA1 ASP 547 HB2 0.09 -0.07 0.18 -0.04 2.71 2.88 1jrqA1 ASP 547 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 1jrqA1 PRO 548 HA 0.03 0.10 0.57 -0.51 4.44 4.63 1jrqA1 PRO 548 HB2 0.01 -0.00 0.12 -0.04 2.28 2.37 1jrqA1 PRO 548 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1jrqA1 PRO 548 HG2 0.01 0.20 0.17 -0.04 2.03 2.38 1jrqA1 PRO 548 HG3 0.03 -0.03 0.05 -0.04 2.03 2.03 1jrqA1 PRO 548 HD2 -0.02 0.17 0.32 -0.04 3.68 4.12 1jrqA1 PRO 548 HD3 -0.02 0.24 0.44 -0.04 3.65 4.26 1jrqA1 VAL 549 H 0.02 0.89 0.51 -0.55 8.24 9.12 1jrqA1 VAL 549 HA 0.01 0.23 1.08 -0.75 4.13 4.70 1jrqA1 VAL 549 HB 0.01 -0.02 0.04 -0.04 2.12 2.12 1jrqA1 VAL 549 HG13 0.02 0.04 -0.16 -0.04 0.97 0.83 1jrqA1 VAL 549 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.65 1jrqA1 VAL 550 H 0.01 0.17 0.17 -0.55 8.24 8.04 1jrqA1 VAL 550 HA 0.01 0.33 0.96 -0.75 4.13 4.68 1jrqA1 VAL 550 HB 0.01 -0.03 0.16 -0.04 2.12 2.22 1jrqA1 VAL 550 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 1jrqA1 VAL 550 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1jrqA1 LYS 551 H 0.01 0.51 0.29 -0.55 8.42 8.67 1jrqA1 LYS 551 HA 0.01 0.21 0.93 -0.75 4.32 4.72 1jrqA1 LYS 551 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 1jrqA1 LYS 551 HB3 0.01 0.11 -0.01 -0.04 1.79 1.86 1jrqA1 LYS 551 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 1jrqA1 LYS 551 HG3 0.01 -0.05 -0.40 -0.04 1.46 0.98 1jrqA1 LYS 551 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1jrqA1 LYS 551 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1jrqA1 LYS 551 HE2 0.02 -0.01 -0.21 -0.04 2.99 2.75 1jrqA1 LYS 551 HE3 0.02 0.00 -0.13 -0.04 2.99 2.84 1jrqA1 PRO 552 HA 0.00 0.22 0.60 -0.51 4.44 4.75 1jrqA1 PRO 552 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1jrqA1 PRO 552 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1jrqA1 PRO 552 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1jrqA1 PRO 552 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1jrqA1 PRO 552 HD2 0.00 0.08 0.19 -0.04 3.68 3.92 1jrqA1 PRO 552 HD3 0.00 0.18 0.25 -0.04 3.65 4.03 1jrqA1 ASN 553 H 0.00 0.54 -0.04 -0.55 8.53 8.49 1jrqA1 ASN 553 HA 0.01 0.00 0.40 -0.75 4.76 4.41 1jrqA1 ASN 553 HB2 0.00 -0.04 -0.39 -0.04 2.88 2.42 1jrqA1 ASN 553 HB3 0.00 0.17 -0.14 -0.04 2.79 2.78 1jrqA1 ASN 553 HD21 0.00 0.44 -0.12 -0.04 7.03 7.32 1jrqA1 ASN 553 HD22 0.00 0.75 -0.05 -0.04 7.74 8.40 1jrqA1 THR 554 H 0.00 0.13 0.15 -0.55 8.28 8.01 1jrqA1 THR 554 HA 0.00 0.26 0.94 -0.75 4.39 4.84 1jrqA1 THR 554 HB 0.00 -0.02 0.14 -0.04 4.32 4.41 1jrqA1 THR 554 HG23 0.00 0.05 -0.14 -0.04 1.22 1.09 1jrqA1 ALA 555 H 0.00 0.05 0.00 -0.55 8.40 7.92 1jrqA1 ALA 555 HA 0.00 0.17 0.72 -0.75 4.34 4.48 1jrqA1 ALA 555 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1jrqA1 GLY 556 H 0.00 0.06 -0.29 -0.55 8.43 7.66 1jrqA1 GLY 556 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 1jrqA1 GLY 556 HA3 0.00 0.13 0.63 -0.51 4.01 4.26 1jrqA1 GLY 557 H 0.00 0.05 0.09 -0.55 8.43 8.03 1jrqA1 GLY 557 HA2 0.00 0.00 0.35 -0.51 4.01 3.85 1jrqA1 GLY 557 HA3 0.00 0.12 0.56 -0.51 4.01 4.19 1jrqA1 PRO 558 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1jrqA1 PRO 558 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1jrqA1 PRO 558 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1jrqA1 PRO 558 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1jrqA1 PRO 558 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1jrqA1 PRO 558 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1jrqA1 PRO 558 HD3 0.00 0.07 0.23 -0.04 3.65 3.91 1jrqA1 ARG 559 H 0.00 0.07 -0.26 -0.55 8.46 7.72 1jrqA1 ARG 559 HA 0.00 0.01 0.49 -0.75 4.34 4.09 1jrqA1 ARG 559 HB2 0.00 0.03 0.04 -0.04 1.90 1.93 1jrqA1 ARG 559 HB3 0.00 0.10 0.02 -0.04 1.80 1.89 1jrqA1 ARG 559 HG2 0.00 -0.07 0.03 -0.04 1.67 1.60 1jrqA1 ARG 559 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1jrqA1 ARG 559 HD2 0.00 -0.07 0.09 -0.04 3.22 3.20 1jrqA1 ARG 559 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1jrqA1 THR 560 H 0.00 0.08 0.25 -0.55 8.28 8.06 1jrqA1 THR 560 HA 0.00 0.21 0.72 -0.75 4.39 4.57 1jrqA1 THR 560 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 1jrqA1 THR 560 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 1jrqA1 SER 561 H 0.00 0.07 0.10 -0.55 8.46 8.09 1jrqA1 SER 561 HA 0.01 0.19 0.86 -0.75 4.49 4.80 1jrqA1 SER 561 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 1jrqA1 SER 561 HB3 0.00 -0.00 -0.26 -0.04 3.93 3.64 1jrqA1 THR 562 H 0.01 0.71 0.31 -0.55 8.28 8.76 1jrqA1 THR 562 HA 0.01 0.13 0.82 -0.75 4.39 4.60 1jrqA1 THR 562 HB 0.01 0.01 0.02 -0.04 4.32 4.32 1jrqA1 THR 562 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.89 1jrqA1 MET 563 H 0.01 0.18 0.15 -0.55 8.47 8.26 1jrqA1 MET 563 HA 0.02 0.25 0.93 -0.75 4.52 4.96 1jrqA1 MET 563 HB2 0.02 -0.04 0.18 -0.04 2.15 2.27 1jrqA1 MET 563 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1jrqA1 MET 563 HG2 0.01 0.05 -0.07 -0.04 2.63 2.58 1jrqA1 MET 563 HG3 0.01 -0.09 -0.06 -0.04 2.56 2.38 1jrqA1 MET 563 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1jrqA1 GLN 564 H 0.02 0.80 0.37 -0.55 8.47 9.12 1jrqA1 GLN 564 HA 0.03 0.14 0.79 -0.75 4.36 4.57 1jrqA1 GLN 564 HB2 0.02 0.03 -0.09 -0.04 2.15 2.07 1jrqA1 GLN 564 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 1jrqA1 GLN 564 HG2 0.02 0.06 -0.07 -0.04 2.40 2.36 1jrqA1 GLN 564 HG3 0.02 -0.11 -0.49 -0.04 2.39 1.77 1jrqA1 GLN 564 HE21 0.01 0.03 -0.09 -0.04 6.97 6.88 1jrqA1 GLN 564 HE22 0.01 -0.05 -0.18 -0.04 7.69 7.44 1jrqA1 VAL 565 H 0.04 0.21 0.15 -0.55 8.24 8.08 1jrqA1 VAL 565 HA 0.03 0.26 0.97 -0.75 4.13 4.65 1jrqA1 VAL 565 HB 0.05 -0.02 -0.02 -0.04 2.12 2.09 1jrqA1 VAL 565 HG13 0.02 -0.00 -0.43 -0.04 0.97 0.51 1jrqA1 VAL 565 HG23 0.06 0.01 -0.25 -0.04 0.95 0.72 1jrqA1 ASN 566 H 0.05 0.57 0.15 -0.55 8.53 8.76 1jrqA1 ASN 566 HA 0.08 0.08 0.65 -0.75 4.76 4.81 1jrqA1 ASN 566 HB2 0.07 0.18 0.19 -0.04 2.88 3.27 1jrqA1 ASN 566 HB3 0.19 -0.08 0.20 -0.04 2.79 3.06 1jrqA1 ASN 566 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1jrqA1 ASN 566 HD22 0.03 0.02 -0.05 -0.04 7.74 7.69 1jrqA1 GLN 567 H 0.09 0.19 0.14 -0.55 8.47 8.35 1jrqA1 GLN 567 HA -0.03 0.42 1.16 -0.75 4.36 5.16 1jrqA1 GLN 567 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.04 1jrqA1 GLN 567 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 1jrqA1 GLN 567 HG2 0.01 -0.06 -0.27 -0.04 2.40 2.03 1jrqA1 GLN 567 HG3 -0.07 0.16 0.04 -0.04 2.39 2.47 1jrqA1 GLN 567 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 1jrqA1 GLN 567 HE22 -0.00 -0.04 -0.11 -0.04 7.69 7.50 1jrqA1 TYR 568 H -0.26 0.57 0.32 -0.55 8.29 8.37 1jrqA1 TYR 568 HA -0.00 0.03 0.53 -0.75 4.56 4.37 1jrqA1 TYR 568 HB2 -0.00 0.03 0.06 -0.04 3.06 3.11 1jrqA1 TYR 568 HB3 -0.00 0.12 -0.03 -0.04 2.98 3.02 1jrqA1 TYR 568 HD2 -0.01 0.06 -0.46 -0.04 7.15 6.71 1jrqA1 TYR 568 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1jrqA1 ASN 569 H 0.10 0.10 0.17 -0.55 8.53 8.36 1jrqA1 ASN 569 HA -0.03 0.20 0.75 -0.75 4.76 4.93 1jrqA1 ASN 569 HB2 0.05 -0.05 0.08 -0.04 2.88 2.92 1jrqA1 ASN 569 HB3 0.03 0.03 -0.05 -0.04 2.79 2.76 1jrqA1 ASN 569 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 1jrqA1 ASN 569 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.64 1jrqA1 ILE 570 H 0.01 0.84 0.29 -0.55 8.25 8.83 1jrqA1 ILE 570 HA 0.09 0.07 0.70 -0.75 4.18 4.29 1jrqA1 ILE 570 HB 0.01 0.02 0.10 -0.04 1.89 1.98 1jrqA1 ILE 570 HG12 0.10 0.03 -0.10 -0.04 1.49 1.48 1jrqA1 ILE 570 HG13 -0.01 -0.01 -0.36 -0.04 1.21 0.80 1jrqA1 ILE 570 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 1jrqA1 ILE 570 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.63 1jrqA1 GLY 571 H 0.06 0.21 -0.00 -0.55 8.43 8.14 1jrqA1 GLY 571 HA2 0.04 0.08 0.40 -0.51 4.01 4.02 1jrqA1 GLY 571 HA3 0.04 0.03 0.30 -0.51 4.01 3.88 1jrqA1 ASN 572 H 0.04 0.15 -0.12 -0.55 8.53 8.06 1jrqA1 ASN 572 HA 0.05 0.23 0.86 -0.75 4.76 5.14 1jrqA1 ASN 572 HB2 0.05 0.18 -0.06 -0.04 2.88 3.00 1jrqA1 ASN 572 HB3 0.04 0.04 -0.28 -0.04 2.79 2.56 1jrqA1 ASN 572 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 1jrqA1 ASN 572 HD22 0.03 0.11 -0.05 -0.04 7.74 7.79 1jrqA1 GLU 573 H 0.07 0.65 0.15 -0.55 8.60 8.92 1jrqA1 GLU 573 HA 0.10 0.17 0.44 -0.75 4.29 4.24 1jrqA1 GLU 573 HB2 0.10 -0.09 0.20 -0.04 2.09 2.25 1jrqA1 GLU 573 HB3 0.14 0.06 0.16 -0.04 1.99 2.31 1jrqA1 GLU 573 HG2 0.11 0.11 0.08 -0.04 2.34 2.61 1jrqA1 GLU 573 HG3 0.08 0.21 0.04 -0.04 2.34 2.63 1jrqA1 GLN 574 H 0.05 0.06 -0.16 -0.55 8.47 7.88 1jrqA1 GLN 574 HA 0.02 0.14 0.49 -0.75 4.36 4.27 1jrqA1 GLN 574 HB2 0.03 -0.07 0.07 -0.04 2.15 2.14 1jrqA1 GLN 574 HB3 0.01 0.05 0.01 -0.04 2.02 2.06 1jrqA1 GLN 574 HG2 0.05 -0.11 0.12 -0.04 2.40 2.43 1jrqA1 GLN 574 HG3 0.04 0.03 0.05 -0.04 2.39 2.47 1jrqA1 GLN 574 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.97 1jrqA1 GLN 574 HE22 0.04 -0.03 0.03 -0.04 7.69 7.69 1jrqA1 ASP 575 H 0.02 0.04 -0.19 -0.55 8.40 7.72 1jrqA1 ASP 575 HA -0.01 0.15 0.51 -0.75 4.63 4.52 1jrqA1 ASP 575 HB2 0.03 -0.09 0.07 -0.04 2.71 2.69 1jrqA1 ASP 575 HB3 0.04 0.03 0.03 -0.04 2.70 2.77 1jrqA1 ALA 576 H 0.02 0.33 -0.26 -0.55 8.40 7.94 1jrqA1 ALA 576 HA 0.00 0.03 0.35 -0.75 4.34 3.97 1jrqA1 ALA 576 HB3 0.07 0.00 0.03 -0.04 1.41 1.47 1jrqA1 ALA 577 H -0.12 0.26 -0.41 -0.55 8.40 7.58 1jrqA1 ALA 577 HA -0.81 0.15 0.69 -0.75 4.34 3.61 1jrqA1 ALA 577 HB3 -0.71 -0.01 0.15 -0.04 1.41 0.80 1jrqA1 GLN 578 H -0.35 0.61 0.37 -0.55 8.47 8.55 1jrqA1 GLN 578 HA -0.19 0.12 0.81 -0.75 4.36 4.36 1jrqA1 GLN 578 HB2 -0.03 0.02 0.10 -0.04 2.15 2.21 1jrqA1 GLN 578 HB3 -0.07 0.10 -0.14 -0.04 2.02 1.87 1jrqA1 GLN 578 HG2 -0.08 0.21 -0.40 -0.04 2.40 2.09 1jrqA1 GLN 578 HG3 -0.02 -0.09 -0.05 -0.04 2.39 2.19 1jrqA1 GLN 578 HE21 0.03 -0.14 -0.07 -0.04 6.97 6.75 1jrqA1 GLN 578 HE22 0.00 0.25 -0.01 -0.04 7.69 7.89 1jrqA1 LYS 579 H -0.04 0.12 0.22 -0.55 8.42 8.17 1jrqA1 LYS 579 HA 0.03 0.02 0.68 -0.75 4.32 4.29 1jrqA1 LYS 579 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1jrqA1 LYS 579 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1jrqA1 LYS 579 HG2 -0.02 -0.04 0.13 -0.04 1.46 1.49 1jrqA1 LYS 579 HG3 -0.00 -0.03 0.09 -0.04 1.46 1.47 1jrqA1 LYS 579 HD2 0.02 0.09 0.15 -0.04 1.69 1.92 1jrqA1 LYS 579 HD3 0.00 0.06 0.14 -0.04 1.68 1.84 1jrqA1 LYS 579 HE2 0.02 -0.08 0.08 -0.04 2.99 2.97 1jrqA1 LYS 579 HE3 0.02 -0.09 0.06 -0.04 2.99 2.93 1jrqA1 PHE 580 H 0.17 0.21 0.22 -0.55 8.34 8.39 1jrqA1 PHE 580 HA 0.02 0.24 1.11 -0.75 4.62 5.24 1jrqA1 PHE 580 HB2 0.06 0.02 -0.04 -0.04 3.15 3.15 1jrqA1 PHE 580 HB3 0.08 0.01 0.14 -0.04 3.06 3.26 1jrqA1 PHE 580 HD2 0.10 -0.00 -0.04 -0.04 7.28 7.29 1jrqA1 PHE 580 HE2 0.05 0.04 0.02 -0.04 7.38 7.46 1jrqA1 PHE 580 HZ 0.03 0.07 0.10 -0.04 7.32 7.48 1jrqA1 ASP 581 H -0.37 0.23 0.11 -0.55 8.40 7.82 1jrqA1 ASP 581 HA -0.18 0.18 0.75 -0.75 4.63 4.63 1jrqA1 ASP 581 HB2 -0.11 0.05 0.05 -0.04 2.71 2.66 1jrqA1 ASP 581 HB3 -0.20 0.01 0.21 -0.04 2.70 2.67 1jrqA1 PRO 582 HA -0.40 0.14 0.45 -0.51 4.44 4.12 1jrqA1 PRO 582 HB2 0.10 0.01 0.08 -0.04 2.28 2.44 1jrqA1 PRO 582 HB3 0.32 0.16 0.18 -0.04 2.02 2.63 1jrqA1 PRO 582 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 1jrqA1 PRO 582 HG3 0.25 0.05 0.11 -0.04 2.03 2.40 1jrqA1 PRO 582 HD2 -0.07 0.02 0.31 -0.04 3.68 3.89 1jrqA1 PRO 582 HD3 -0.01 0.39 0.26 -0.04 3.65 4.24 1jrqA1 GLY 583 H -0.17 -0.05 -0.63 -0.55 8.43 7.03 1jrqA1 GLY 583 HA2 -0.03 0.11 0.58 -0.51 4.01 4.16 1jrqA1 GLY 583 HA3 -0.05 -0.05 0.26 -0.51 4.01 3.66 1jrqA1 THR 584 H -0.26 0.51 -0.13 -0.55 8.28 7.85 1jrqA1 THR 584 HA -0.06 0.21 1.11 -0.75 4.39 4.90 1jrqA1 THR 584 HB -0.07 -0.01 0.19 -0.04 4.32 4.38 1jrqA1 THR 584 HG23 -0.08 -0.04 -0.01 -0.04 1.22 1.05 1jrqA1 ILE 585 H -0.09 0.55 0.38 -0.55 8.25 8.54 1jrqA1 ILE 585 HA -0.03 0.18 0.97 -0.75 4.18 4.54 1jrqA1 ILE 585 HB -0.25 0.04 0.20 -0.04 1.89 1.84 1jrqA1 ILE 585 HG12 -0.07 0.03 -0.10 -0.04 1.49 1.31 1jrqA1 ILE 585 HG13 -0.04 -0.01 -0.41 -0.04 1.21 0.70 1jrqA1 ILE 585 HG23 -0.73 -0.02 -0.17 -0.04 0.93 -0.03 1jrqA1 ILE 585 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1jrqA1 ARG 586 H -0.00 0.29 0.21 -0.55 8.46 8.41 1jrqA1 ARG 586 HA -0.09 0.20 1.04 -0.75 4.34 4.74 1jrqA1 ARG 586 HB2 0.10 0.13 0.22 -0.04 1.90 2.31 1jrqA1 ARG 586 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1jrqA1 ARG 586 HG2 0.14 -0.06 -0.35 -0.04 1.67 1.36 1jrqA1 ARG 586 HG3 0.22 0.02 -0.04 -0.04 1.67 1.83 1jrqA1 ARG 586 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1jrqA1 ARG 586 HD3 -0.07 0.06 0.13 -0.04 3.22 3.29 1jrqA1 LEU 587 H -0.15 0.84 0.39 -0.55 8.37 8.90 1jrqA1 LEU 587 HA -0.09 0.30 1.27 -0.75 4.35 5.08 1jrqA1 LEU 587 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.42 1jrqA1 LEU 587 HB3 -0.12 0.02 -0.17 -0.04 1.64 1.33 1jrqA1 LEU 587 HG -0.54 -0.02 -0.27 -0.04 1.64 0.77 1jrqA1 LEU 587 HD13 -0.55 0.00 -0.17 -0.04 0.93 0.17 1jrqA1 LEU 587 HD23 -0.68 0.01 -0.25 -0.04 0.89 -0.08 1jrqA1 LEU 588 H 0.04 0.66 0.33 -0.55 8.37 8.86 1jrqA1 LEU 588 HA 0.03 0.13 0.79 -0.75 4.35 4.55 1jrqA1 LEU 588 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 1jrqA1 LEU 588 HB3 0.09 -0.03 0.21 -0.04 1.64 1.87 1jrqA1 LEU 588 HG 0.07 0.02 -0.12 -0.04 1.64 1.57 1jrqA1 LEU 588 HD13 0.05 0.03 -0.11 -0.04 0.93 0.87 1jrqA1 LEU 588 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1jrqA1 SER 589 H 0.03 0.69 0.32 -0.55 8.46 8.94 1jrqA1 SER 589 HA 0.09 0.28 1.10 -0.75 4.49 5.21 1jrqA1 SER 589 HB2 0.02 -0.08 -0.06 -0.04 3.95 3.79 1jrqA1 SER 589 HB3 0.04 0.07 -0.16 -0.04 3.93 3.84 1jrqA1 ASN 590 H 0.06 0.69 0.17 -0.55 8.53 8.91 1jrqA1 ASN 590 HA 0.03 0.21 0.95 -0.75 4.76 5.20 1jrqA1 ASN 590 HB2 0.06 0.28 0.03 -0.04 2.88 3.21 1jrqA1 ASN 590 HB3 0.02 -0.01 0.26 -0.04 2.79 3.02 1jrqA1 ASN 590 HD21 -0.03 -0.16 -0.17 -0.04 7.03 6.63 1jrqA1 ASN 590 HD22 0.00 0.41 -0.29 -0.04 7.74 7.83 1jrqA1 PRO 591 HA 0.01 0.11 0.37 -0.51 4.44 4.42 1jrqA1 PRO 591 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1jrqA1 PRO 591 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1jrqA1 PRO 591 HG2 0.01 0.06 -0.08 -0.04 2.03 1.98 1jrqA1 PRO 591 HG3 0.02 -0.06 -0.06 -0.04 2.03 1.88 1jrqA1 PRO 591 HD2 0.02 0.34 0.30 -0.04 3.68 4.30 1jrqA1 PRO 591 HD3 0.02 0.14 -0.01 -0.04 3.65 3.76 1jrqA1 ASN 592 H -0.00 0.10 -0.50 -0.55 8.53 7.57 1jrqA1 ASN 592 HA -0.01 0.16 0.79 -0.75 4.76 4.95 1jrqA1 ASN 592 HB2 -0.02 0.05 -0.05 -0.04 2.88 2.82 1jrqA1 ASN 592 HB3 -0.02 -0.03 0.08 -0.04 2.79 2.78 1jrqA1 ASN 592 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1jrqA1 ASN 592 HD22 -0.01 0.11 -0.00 -0.04 7.74 7.80 1jrqA1 LYS 593 H -0.02 0.41 -0.07 -0.55 8.42 8.19 1jrqA1 LYS 593 HA -0.05 0.11 0.83 -0.75 4.32 4.46 1jrqA1 LYS 593 HB2 -0.08 0.02 0.08 -0.04 1.87 1.85 1jrqA1 LYS 593 HB3 -0.10 0.03 0.09 -0.04 1.79 1.77 1jrqA1 LYS 593 HG2 -0.05 0.09 -0.21 -0.04 1.46 1.24 1jrqA1 LYS 593 HG3 -0.05 -0.13 -0.27 -0.04 1.46 0.97 1jrqA1 LYS 593 HD2 -0.08 0.20 0.07 -0.04 1.69 1.83 1jrqA1 LYS 593 HD3 -0.11 -0.04 0.04 -0.04 1.68 1.54 1jrqA1 LYS 593 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.84 1jrqA1 LYS 593 HE3 -0.06 -0.10 0.01 -0.04 2.99 2.80 1jrqA1 GLU 594 H -0.05 0.20 0.16 -0.55 8.60 8.36 1jrqA1 GLU 594 HA -0.03 0.22 0.99 -0.75 4.29 4.72 1jrqA1 GLU 594 HB2 -0.03 0.04 -0.21 -0.04 2.09 1.85 1jrqA1 GLU 594 HB3 -0.01 -0.03 -0.58 -0.04 1.99 1.33 1jrqA1 GLU 594 HG2 -0.01 0.05 -0.52 -0.04 2.34 1.82 1jrqA1 GLU 594 HG3 -0.02 -0.05 -0.15 -0.04 2.34 2.07 1jrqA1 ASN 595 H -0.03 0.54 0.23 -0.55 8.53 8.72 1jrqA1 ASN 595 HA -0.09 0.17 0.56 -0.75 4.76 4.65 1jrqA1 ASN 595 HB2 -0.06 -0.10 -0.10 -0.04 2.88 2.58 1jrqA1 ASN 595 HB3 -0.07 0.43 -0.04 -0.04 2.79 3.07 1jrqA1 ASN 595 HD21 -0.04 -0.07 -0.01 -0.04 7.03 6.87 1jrqA1 ASN 595 HD22 -0.04 0.33 0.05 -0.04 7.74 8.04 1jrqA1 ARG 596 H -0.04 0.17 0.09 -0.55 8.46 8.13 1jrqA1 ARG 596 HA -0.03 0.10 0.36 -0.75 4.34 4.02 1jrqA1 ARG 596 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 1jrqA1 ARG 596 HB3 -0.02 0.01 0.12 -0.04 1.80 1.86 1jrqA1 ARG 596 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.58 1jrqA1 ARG 596 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 1jrqA1 ARG 596 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 1jrqA1 ARG 596 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.18 1jrqA1 MET 597 H -0.03 0.04 -0.45 -0.55 8.47 7.49 1jrqA1 MET 597 HA -0.02 0.19 0.76 -0.75 4.52 4.70 1jrqA1 MET 597 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.07 1jrqA1 MET 597 HB3 -0.01 0.03 0.12 -0.04 2.03 2.12 1jrqA1 MET 597 HG2 -0.03 0.00 -0.01 -0.04 2.63 2.55 1jrqA1 MET 597 HG3 -0.02 0.02 0.01 -0.04 2.56 2.53 1jrqA1 MET 597 HE3 -0.03 0.00 0.02 -0.04 2.10 2.04 1jrqA1 GLY 598 H -0.02 0.66 -0.20 -0.55 8.43 8.32 1jrqA1 GLY 598 HA2 -0.01 0.03 0.21 -0.51 4.01 3.74 1jrqA1 GLY 598 HA3 -0.00 0.07 0.45 -0.51 4.01 4.01 1jrqA1 ASN 599 H -0.00 -0.04 -0.21 -0.55 8.53 7.73 1jrqA1 ASN 599 HA 0.04 0.20 0.70 -0.75 4.76 4.94 1jrqA1 ASN 599 HB2 0.02 -0.14 0.01 -0.04 2.88 2.73 1jrqA1 ASN 599 HB3 0.09 0.14 -0.08 -0.04 2.79 2.90 1jrqA1 ASN 599 HD21 0.03 0.00 -0.08 -0.04 7.03 6.94 1jrqA1 ASN 599 HD22 0.00 -0.08 -0.09 -0.04 7.74 7.54 1jrqA1 PRO 600 HA 0.01 0.26 0.52 -0.51 4.44 4.72 1jrqA1 PRO 600 HB2 0.05 -0.05 -0.12 -0.04 2.28 2.12 1jrqA1 PRO 600 HB3 0.03 0.07 -0.08 -0.04 2.02 2.00 1jrqA1 PRO 600 HG2 0.04 -0.03 -0.00 -0.04 2.03 2.00 1jrqA1 PRO 600 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1jrqA1 PRO 600 HD2 0.08 0.04 0.15 -0.04 3.68 3.90 1jrqA1 PRO 600 HD3 0.04 0.22 0.23 -0.04 3.65 4.09 1jrqA1 VAL 601 H -0.02 0.49 0.33 -0.55 8.24 8.49 1jrqA1 VAL 601 HA 0.03 0.26 0.31 -0.75 4.13 3.97 1jrqA1 VAL 601 HB -0.25 -0.07 0.06 -0.04 2.12 1.82 1jrqA1 VAL 601 HG13 -0.21 0.03 -0.12 -0.04 0.97 0.63 1jrqA1 VAL 601 HG23 -0.06 0.03 0.02 -0.04 0.95 0.90 1jrqA1 SER 602 H 0.21 0.25 0.06 -0.55 8.46 8.44 1jrqA1 SER 602 HA 0.22 0.21 0.88 -0.75 4.49 5.04 1jrqA1 SER 602 HB2 0.24 0.02 -0.04 -0.04 3.95 4.13 1jrqA1 SER 602 HB3 0.08 -0.09 -0.09 -0.04 3.93 3.79 1jrqA1 TYR 603 H 0.19 0.57 0.34 -0.55 8.29 8.84 1jrqA1 TYR 603 HA 0.07 0.18 0.96 -0.75 4.56 5.01 1jrqA1 TYR 603 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1jrqA1 TYR 603 HB3 0.00 0.01 -0.09 -0.04 2.98 2.86 1jrqA1 TYR 603 HD2 -0.12 -0.05 -0.33 -0.04 7.15 6.61 1jrqA1 TYR 603 HE2 -0.79 0.09 -0.07 -0.04 6.85 6.04 1jrqA1 GLN 604 H 0.08 0.87 0.32 -0.55 8.47 9.19 1jrqA1 GLN 604 HA -0.04 0.20 0.81 -0.75 4.36 4.57 1jrqA1 GLN 604 HB2 0.06 -0.04 -0.00 -0.04 2.15 2.13 1jrqA1 GLN 604 HB3 0.17 -0.02 0.15 -0.04 2.02 2.27 1jrqA1 GLN 604 HG2 0.06 0.01 -0.33 -0.04 2.40 2.10 1jrqA1 GLN 604 HG3 -0.07 -0.01 0.00 -0.04 2.39 2.27 1jrqA1 GLN 604 HE21 0.22 -0.01 -0.05 -0.04 6.97 7.09 1jrqA1 GLN 604 HE22 0.10 0.09 -0.02 -0.04 7.69 7.81 1jrqA1 ILE 605 H -0.01 0.79 0.45 -0.55 8.25 8.92 1jrqA1 ILE 605 HA -0.00 0.14 0.94 -0.75 4.18 4.50 1jrqA1 ILE 605 HB -0.03 0.01 0.18 -0.04 1.89 2.02 1jrqA1 ILE 605 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.40 1jrqA1 ILE 605 HG13 0.04 0.02 -0.16 -0.04 1.21 1.08 1jrqA1 ILE 605 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.72 1jrqA1 ILE 605 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 1jrqA1 ILE 606 H -0.08 0.63 0.28 -0.55 8.25 8.53 1jrqA1 ILE 606 HA -0.46 0.23 0.98 -0.75 4.18 4.18 1jrqA1 ILE 606 HB -0.03 -0.11 0.20 -0.04 1.89 1.91 1jrqA1 ILE 606 HG12 0.14 0.11 -0.15 -0.04 1.49 1.55 1jrqA1 ILE 606 HG13 0.03 -0.05 -0.45 -0.04 1.21 0.70 1jrqA1 ILE 606 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.79 1jrqA1 ILE 606 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1jrqA1 PRO 607 HA -0.04 0.03 0.45 -0.51 4.44 4.37 1jrqA1 PRO 607 HB2 -0.00 0.06 0.04 -0.04 2.28 2.34 1jrqA1 PRO 607 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 1jrqA1 PRO 607 HG2 -0.56 -0.01 -0.02 -0.04 2.03 1.39 1jrqA1 PRO 607 HG3 -0.26 0.04 -0.00 -0.04 2.03 1.76 1jrqA1 PRO 607 HD2 -2.86 0.10 0.16 -0.04 3.68 1.04 1jrqA1 PRO 607 HD3 -0.81 0.23 -0.20 -0.04 3.65 2.83 1jrqA1 TYR 608 H -0.02 0.10 -0.31 -0.55 8.29 7.51 1jrqA1 TYR 608 HA 0.11 0.28 1.13 -0.75 4.56 5.33 1jrqA1 TYR 608 HB2 0.20 0.08 0.03 -0.04 3.06 3.33 1jrqA1 TYR 608 HB3 0.36 -0.03 0.16 -0.04 2.98 3.43 1jrqA1 TYR 608 HD2 0.15 0.06 0.12 -0.04 7.15 7.44 1jrqA1 TYR 608 HE2 0.10 0.03 -0.10 -0.04 6.85 6.85 1jrqA1 ALA 609 H -0.08 0.87 0.27 -0.55 8.40 8.92 1jrqA1 ALA 609 HA -0.15 0.16 0.83 -0.75 4.34 4.43 1jrqA1 ALA 609 HB3 -0.04 -0.03 -0.19 -0.04 1.41 1.11 1jrqA1 GLY 610 H -1.02 0.11 0.00 -0.55 8.43 6.98 1jrqA1 GLY 610 HA2 -0.27 0.03 0.33 -0.51 4.01 3.59 1jrqA1 GLY 610 HA3 -0.00 0.23 0.96 -0.51 4.01 4.68 1jrqA1 GLY 611 H 0.19 0.32 0.24 -0.55 8.43 8.63 1jrqA1 GLY 611 HA2 0.08 0.19 0.58 -0.51 4.01 4.36 1jrqA1 GLY 611 HA3 0.21 0.08 0.54 -0.51 4.01 4.32 1jrqA1 THR 612 H 0.08 0.49 0.34 -0.55 8.28 8.65 1jrqA1 THR 612 HA 0.10 0.15 0.84 -0.75 4.39 4.73 1jrqA1 THR 612 HB 0.03 0.04 0.18 -0.04 4.32 4.52 1jrqA1 THR 612 HG23 0.15 0.01 -0.00 -0.04 1.22 1.34 1jrqA1 HIS 613 H 0.14 0.13 0.02 -0.55 8.41 8.15 1jrqA1 HIS 613 HA 0.00 0.18 0.81 -0.75 4.63 4.86 1jrqA1 HIS 613 HB2 -0.02 -0.09 0.02 -0.04 3.26 3.13 1jrqA1 HIS 613 HB3 -0.02 0.13 -0.04 -0.04 3.20 3.24 1jrqA1 HIS 613 HD2 -0.05 0.06 0.08 -0.04 6.97 7.02 1jrqA1 HIS 613 HE1 -1.05 0.02 -0.11 -0.04 7.75 6.56 1jrqA1 PRO 614 HA 0.06 -0.00 0.42 -0.51 4.44 4.40 1jrqA1 PRO 614 HB2 -0.03 0.11 0.14 -0.04 2.28 2.46 1jrqA1 PRO 614 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 1jrqA1 PRO 614 HG2 -0.03 0.02 0.17 -0.04 2.03 2.15 1jrqA1 PRO 614 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 1jrqA1 PRO 614 HD2 -0.13 0.18 0.30 -0.04 3.68 3.99 1jrqA1 PRO 614 HD3 0.09 0.14 0.27 -0.04 3.65 4.10 1jrqA1 VAL 615 H 0.01 0.07 0.22 -0.55 8.24 7.99 1jrqA1 VAL 615 HA 0.01 0.23 0.90 -0.75 4.13 4.52 1jrqA1 VAL 615 HB -0.20 -0.06 -0.00 -0.04 2.12 1.82 1jrqA1 VAL 615 HG13 -0.56 0.05 0.07 -0.04 0.97 0.49 1jrqA1 VAL 615 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 1jrqA1 ALA 616 H -0.01 0.73 0.25 -0.55 8.40 8.82 1jrqA1 ALA 616 HA -0.02 0.02 0.53 -0.75 4.34 4.11 1jrqA1 ALA 616 HB3 0.01 0.04 -0.18 -0.04 1.41 1.23 1jrqA1 LYS 617 H -0.02 0.14 0.13 -0.55 8.42 8.12 1jrqA1 LYS 617 HA -0.03 0.14 0.60 -0.75 4.32 4.28 1jrqA1 LYS 617 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.81 1jrqA1 LYS 617 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.83 1jrqA1 LYS 617 HG2 -0.05 0.03 -0.08 -0.04 1.46 1.33 1jrqA1 LYS 617 HG3 -0.03 0.04 0.06 -0.04 1.46 1.49 1jrqA1 LYS 617 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1jrqA1 LYS 617 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1jrqA1 LYS 617 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1jrqA1 LYS 617 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 1jrqA1 GLY 618 H 0.02 0.10 -0.17 -0.55 8.43 7.83 1jrqA1 GLY 618 HA2 0.05 0.20 0.22 -0.51 4.01 3.96 1jrqA1 GLY 618 HA3 0.06 0.04 0.37 -0.51 4.01 3.96 1jrqA1 ALA 619 H 0.11 0.15 0.03 -0.55 8.40 8.14 1jrqA1 ALA 619 HA 0.13 0.14 0.57 -0.75 4.34 4.42 1jrqA1 ALA 619 HB3 0.23 0.01 -0.11 -0.04 1.41 1.49 1jrqA1 GLN 620 H 0.06 0.20 0.01 -0.55 8.47 8.19 1jrqA1 GLN 620 HA -0.03 0.13 0.45 -0.75 4.36 4.15 1jrqA1 GLN 620 HB2 -0.26 0.02 0.08 -0.04 2.15 1.95 1jrqA1 GLN 620 HB3 -0.19 0.01 0.11 -0.04 2.02 1.90 1jrqA1 GLN 620 HG2 -0.05 0.03 -0.06 -0.04 2.40 2.28 1jrqA1 GLN 620 HG3 -0.10 0.02 -0.05 -0.04 2.39 2.22 1jrqA1 GLN 620 HE21 -0.02 -0.01 -0.14 -0.04 6.97 6.76 1jrqA1 GLN 620 HE22 -0.01 -0.01 -0.36 -0.04 7.69 7.27 1jrqA1 PHE 621 H 0.24 0.63 -0.64 -0.55 8.34 8.03 1jrqA1 PHE 621 HA 0.04 0.15 0.75 -0.75 4.62 4.81 1jrqA1 PHE 621 HB2 0.24 -0.01 -0.19 -0.04 3.15 3.15 1jrqA1 PHE 621 HB3 0.11 -0.03 -0.06 -0.04 3.06 3.04 1jrqA1 PHE 621 HD2 0.07 -0.11 -0.20 -0.04 7.28 7.00 1jrqA1 PHE 621 HE2 0.05 0.05 -0.10 -0.04 7.38 7.34 1jrqA1 PHE 621 HZ 0.04 0.04 -0.20 -0.04 7.32 7.15 1jrqA1 ALA 622 H 0.10 0.10 0.11 -0.55 8.40 8.17 1jrqA1 ALA 622 HA -0.07 0.18 0.48 -0.75 4.34 4.17 1jrqA1 ALA 622 HB3 -0.03 0.01 0.09 -0.04 1.41 1.43 1jrqA1 PRO 623 HA -1.55 0.12 0.29 -0.51 4.44 2.79 1jrqA1 PRO 623 HB2 -0.24 0.02 -0.02 -0.04 2.28 2.00 1jrqA1 PRO 623 HB3 -0.42 0.07 0.10 -0.04 2.02 1.73 1jrqA1 PRO 623 HG2 -0.16 -0.00 0.02 -0.04 2.03 1.85 1jrqA1 PRO 623 HG3 -0.15 0.07 0.07 -0.04 2.03 1.97 1jrqA1 PRO 623 HD2 -0.14 0.04 0.24 -0.04 3.68 3.78 1jrqA1 PRO 623 HD3 -0.20 0.24 0.22 -0.04 3.65 3.87 1jrqA1 ASP 624 H -0.16 -0.03 -0.76 -0.55 8.40 6.91 1jrqA1 ASP 624 HA -0.20 0.25 0.80 -0.75 4.63 4.73 1jrqA1 ASP 624 HB2 -0.14 0.01 0.08 -0.04 2.71 2.63 1jrqA1 ASP 624 HB3 -0.12 -0.01 -0.07 -0.04 2.70 2.47 1jrqA1 GLU 625 H -0.05 0.56 -0.10 -0.55 8.60 8.46 1jrqA1 GLU 625 HA 0.09 0.09 0.48 -0.75 4.29 4.20 1jrqA1 GLU 625 HB2 0.17 0.03 0.05 -0.04 2.09 2.29 1jrqA1 GLU 625 HB3 0.20 -0.07 0.05 -0.04 1.99 2.13 1jrqA1 GLU 625 HG2 0.12 -0.05 0.10 -0.04 2.34 2.46 1jrqA1 GLU 625 HG3 0.41 -0.03 0.10 -0.04 2.34 2.78 1jrqA1 TRP 626 H 0.27 0.18 0.17 -0.55 7.97 8.05 1jrqA1 TRP 626 HA 0.04 0.13 0.44 -0.75 4.62 4.48 1jrqA1 TRP 626 HB2 -0.36 -0.00 0.24 -0.04 3.23 3.06 1jrqA1 TRP 626 HB3 -0.19 0.11 0.06 -0.04 3.23 3.17 1jrqA1 TRP 626 HD1 0.03 0.00 0.05 -0.04 7.22 7.26 1jrqA1 TRP 626 HE1 -0.05 0.03 -0.11 -0.04 10.20 10.03 1jrqA1 TRP 626 HE3 0.17 -0.04 -0.03 -0.04 7.59 7.65 1jrqA1 TRP 626 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1jrqA1 TRP 626 HZ3 0.12 0.33 0.07 -0.04 7.13 7.61 1jrqA1 TRP 626 HH2 0.06 -0.00 0.02 -0.04 7.19 7.23 1jrqA1 ILE 627 H 0.04 0.13 -0.11 -0.55 8.25 7.75 1jrqA1 ILE 627 HA -0.05 0.08 0.36 -0.75 4.18 3.82 1jrqA1 ILE 627 HB -0.13 0.06 0.05 -0.04 1.89 1.82 1jrqA1 ILE 627 HG12 -0.17 -0.05 -0.02 -0.04 1.49 1.22 1jrqA1 ILE 627 HG13 -0.09 0.03 -0.04 -0.04 1.21 1.07 1jrqA1 ILE 627 HG23 -0.89 0.00 -0.20 -0.04 0.93 -0.19 1jrqA1 ILE 627 HD13 -0.28 0.02 -0.11 -0.04 0.88 0.47 1jrqA1 TYR 628 H 0.01 0.06 -0.51 -0.55 8.29 7.30 1jrqA1 TYR 628 HA -0.16 0.06 0.18 -0.75 4.56 3.88 1jrqA1 TYR 628 HB2 -0.02 -0.08 -0.13 -0.04 3.06 2.80 1jrqA1 TYR 628 HB3 -0.03 0.20 -0.10 -0.04 2.98 3.01 1jrqA1 TYR 628 HD2 0.04 0.01 -0.35 -0.04 7.15 6.80 1jrqA1 TYR 628 HE2 0.02 0.00 -0.05 -0.04 6.85 6.79 1jrqA1 HIS 629 H 0.18 0.32 -0.33 -0.55 8.41 8.04 1jrqA1 HIS 629 HA 0.07 0.06 0.32 -0.75 4.63 4.33 1jrqA1 HIS 629 HB2 -0.19 0.07 0.01 -0.04 3.26 3.10 1jrqA1 HIS 629 HB3 -0.07 0.06 0.04 -0.04 3.20 3.19 1jrqA1 HIS 629 HD2 0.26 0.05 -0.26 -0.04 6.97 6.97 1jrqA1 HIS 629 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1jrqA1 ARG 630 H 0.16 0.63 -0.23 -0.55 8.46 8.47 1jrqA1 ARG 630 HA 0.07 -0.10 0.21 -0.75 4.34 3.76 1jrqA1 ARG 630 HB2 0.04 0.04 0.02 -0.04 1.90 1.96 1jrqA1 ARG 630 HB3 0.03 -0.06 -0.13 -0.04 1.80 1.59 1jrqA1 ARG 630 HG2 0.24 -0.07 -0.36 -0.04 1.67 1.44 1jrqA1 ARG 630 HG3 0.46 0.15 -0.07 -0.04 1.67 2.17 1jrqA1 ARG 630 HD2 0.20 0.02 -0.07 -0.04 3.22 3.33 1jrqA1 ARG 630 HD3 0.08 -0.11 -0.20 -0.04 3.22 2.96 1jrqA1 LEU 631 H -0.13 0.60 -0.40 -0.55 8.37 7.90 1jrqA1 LEU 631 HA -0.05 0.02 0.85 -0.75 4.35 4.41 1jrqA1 LEU 631 HB2 -0.27 0.15 0.09 -0.04 1.64 1.57 1jrqA1 LEU 631 HB3 -0.29 -0.12 0.00 -0.04 1.64 1.20 1jrqA1 LEU 631 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 1jrqA1 LEU 631 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1jrqA1 LEU 631 HD23 0.09 0.05 -0.16 -0.04 0.89 0.83 1jrqA1 SER 632 H -0.17 0.13 -0.10 -0.55 8.46 7.77 1jrqA1 SER 632 HA -0.27 0.22 0.35 -0.75 4.49 4.03 1jrqA1 SER 632 HB2 -0.10 -0.15 -0.05 -0.04 3.95 3.60 1jrqA1 SER 632 HB3 0.17 0.07 -0.03 -0.04 3.93 4.10 1jrqA1 PHE 633 H -0.04 0.01 -0.30 -0.55 8.34 7.46 1jrqA1 PHE 633 HA -0.09 0.11 0.24 -0.75 4.62 4.13 1jrqA1 PHE 633 HB2 -0.38 0.07 -0.06 -0.04 3.15 2.74 1jrqA1 PHE 633 HB3 -0.56 -0.08 0.01 -0.04 3.06 2.38 1jrqA1 PHE 633 HD2 -0.12 0.04 -0.31 -0.04 7.28 6.85 1jrqA1 PHE 633 HE2 -0.06 0.06 -0.26 -0.04 7.38 7.08 1jrqA1 PHE 633 HZ -0.04 -0.02 -0.31 -0.04 7.32 6.90 1jrqA1 MET 634 H -0.70 0.31 -0.52 -0.55 8.47 7.01 1jrqA1 MET 634 HA -0.30 0.09 0.27 -0.75 4.52 3.83 1jrqA1 MET 634 HB2 -0.36 0.10 -0.08 -0.04 2.15 1.76 1jrqA1 MET 634 HB3 -0.21 -0.05 -0.13 -0.04 2.03 1.60 1jrqA1 MET 634 HG2 -0.69 -0.03 -0.11 -0.04 2.63 1.77 1jrqA1 MET 634 HG3 -0.98 -0.00 -0.08 -0.04 2.56 1.46 1jrqA1 MET 634 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.87 1jrqA1 ASP 635 H -0.07 0.45 -0.23 -0.55 8.40 8.01 1jrqA1 ASP 635 HA 0.03 0.02 0.83 -0.75 4.63 4.76 1jrqA1 ASP 635 HB2 -0.24 -0.03 0.03 -0.04 2.71 2.43 1jrqA1 ASP 635 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 1jrqA1 LYS 636 H 0.25 0.40 -0.27 -0.55 8.42 8.25 1jrqA1 LYS 636 HA -0.02 0.11 0.69 -0.75 4.32 4.35 1jrqA1 LYS 636 HB2 -0.50 -0.04 -0.11 -0.04 1.87 1.18 1jrqA1 LYS 636 HB3 -0.49 0.11 -0.08 -0.04 1.79 1.29 1jrqA1 LYS 636 HG2 -0.05 -0.10 -0.48 -0.04 1.46 0.79 1jrqA1 LYS 636 HG3 -0.70 -0.02 -0.22 -0.04 1.46 0.47 1jrqA1 LYS 636 HD2 -0.25 -0.08 -0.28 -0.04 1.69 1.04 1jrqA1 LYS 636 HD3 -0.09 0.18 -0.06 -0.04 1.68 1.67 1jrqA1 LYS 636 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.80 1jrqA1 LYS 636 HE3 -0.05 -0.05 -0.09 -0.04 2.99 2.77 1jrqA1 GLN 637 H 0.05 0.20 0.27 -0.55 8.47 8.45 1jrqA1 GLN 637 HA 0.23 0.19 0.87 -0.75 4.36 4.90 1jrqA1 GLN 637 HB2 0.19 -0.13 0.23 -0.04 2.15 2.40 1jrqA1 GLN 637 HB3 0.17 -0.01 0.19 -0.04 2.02 2.32 1jrqA1 GLN 637 HG2 0.16 -0.01 0.11 -0.04 2.40 2.62 1jrqA1 GLN 637 HG3 0.15 0.13 -0.02 -0.04 2.39 2.61 1jrqA1 GLN 637 HE21 0.06 0.37 -0.12 -0.04 6.97 7.24 1jrqA1 GLN 637 HE22 0.08 -0.00 -0.38 -0.04 7.69 7.34 1jrqA1 LEU 638 H -0.05 0.47 0.19 -0.55 8.37 8.43 1jrqA1 LEU 638 HA 0.20 0.26 1.16 -0.75 4.35 5.21 1jrqA1 LEU 638 HB2 0.06 -0.05 -0.06 -0.04 1.64 1.55 1jrqA1 LEU 638 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1jrqA1 LEU 638 HG 0.07 0.08 -0.21 -0.04 1.64 1.54 1jrqA1 LEU 638 HD13 0.09 -0.00 0.05 -0.04 0.93 1.03 1jrqA1 LEU 638 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.85 1jrqA1 TRP 639 H 0.41 0.50 0.37 -0.55 7.97 8.70 1jrqA1 TRP 639 HA 0.09 0.19 0.65 -0.75 4.62 4.80 1jrqA1 TRP 639 HB2 0.20 -0.06 -0.03 -0.04 3.23 3.30 1jrqA1 TRP 639 HB3 -0.03 -0.03 -0.10 -0.04 3.23 3.03 1jrqA1 TRP 639 HD1 0.16 0.07 -0.46 -0.04 7.22 6.95 1jrqA1 TRP 639 HE1 0.09 0.37 -0.09 -0.04 10.20 10.53 1jrqA1 TRP 639 HE3 -0.07 0.02 -0.08 -0.04 7.59 7.41 1jrqA1 TRP 639 HZ2 -0.03 0.15 -0.35 -0.04 7.44 7.16 1jrqA1 TRP 639 HZ3 -0.06 0.04 -0.16 -0.04 7.13 6.90 1jrqA1 TRP 639 HH2 -0.07 -0.03 -0.23 -0.04 7.19 6.82 1jrqA1 VAL 640 H 0.29 0.31 0.05 -0.55 8.24 8.35 1jrqA1 VAL 640 HA 0.37 0.33 0.92 -0.75 4.13 5.00 1jrqA1 VAL 640 HB 0.14 -0.06 0.01 -0.04 2.12 2.17 1jrqA1 VAL 640 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.91 1jrqA1 VAL 640 HG23 0.14 0.01 -0.19 -0.04 0.95 0.87 1jrqA1 THR 641 H 0.36 0.56 0.29 -0.55 8.28 8.94 1jrqA1 THR 641 HA 0.16 0.13 0.86 -0.75 4.39 4.79 1jrqA1 THR 641 HB 0.13 0.04 0.03 -0.04 4.32 4.49 1jrqA1 THR 641 HG23 0.13 -0.03 -0.34 -0.04 1.22 0.94 1jrqA1 ARG 642 H 0.01 0.09 0.10 -0.55 8.46 8.11 1jrqA1 ARG 642 HA -0.00 0.20 0.52 -0.75 4.34 4.30 1jrqA1 ARG 642 HB2 -0.32 -0.05 0.07 -0.04 1.90 1.57 1jrqA1 ARG 642 HB3 -0.20 0.07 0.02 -0.04 1.80 1.65 1jrqA1 ARG 642 HG2 0.02 0.10 -0.06 -0.04 1.67 1.70 1jrqA1 ARG 642 HG3 0.04 -0.12 -0.01 -0.04 1.67 1.54 1jrqA1 ARG 642 HD2 0.08 -0.08 0.03 -0.04 3.22 3.21 1jrqA1 ARG 642 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1jrqA1 TYR 643 H 0.07 0.61 0.26 -0.55 8.29 8.69 1jrqA1 TYR 643 HA -0.06 0.03 0.27 -0.75 4.56 4.04 1jrqA1 TYR 643 HB2 -0.02 0.08 -0.08 -0.04 3.06 3.00 1jrqA1 TYR 643 HB3 -0.04 -0.06 0.11 -0.04 2.98 2.96 1jrqA1 TYR 643 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 1jrqA1 TYR 643 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.71 1jrqA1 HIS 644 H -0.47 0.28 0.08 -0.55 8.41 7.76 1jrqA1 HIS 644 HA -0.42 0.10 0.58 -0.75 4.63 4.15 1jrqA1 HIS 644 HB2 -0.20 0.03 0.06 -0.04 3.26 3.12 1jrqA1 HIS 644 HB3 -0.18 -0.11 0.01 -0.04 3.20 2.88 1jrqA1 HIS 644 HD2 -0.08 0.02 0.17 -0.04 6.97 7.04 1jrqA1 HIS 644 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 1jrqA1 PRO 645 HA -0.22 0.11 0.34 -0.51 4.44 4.16 1jrqA1 PRO 645 HB2 -0.05 0.07 -0.08 -0.04 2.28 2.19 1jrqA1 PRO 645 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1jrqA1 PRO 645 HG2 -0.08 0.04 0.02 -0.04 2.03 1.97 1jrqA1 PRO 645 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1jrqA1 PRO 645 HD2 -0.18 0.13 0.19 -0.04 3.68 3.78 1jrqA1 PRO 645 HD3 -0.55 0.12 0.05 -0.04 3.65 3.23 1jrqA1 GLY 646 H -0.13 0.05 -0.50 -0.55 8.43 7.30 1jrqA1 GLY 646 HA2 -0.08 0.18 0.64 -0.51 4.01 4.24 1jrqA1 GLY 646 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 1jrqA1 GLU 647 H -0.20 0.55 -0.30 -0.55 8.60 8.11 1jrqA1 GLU 647 HA -0.44 0.07 0.76 -0.75 4.29 3.93 1jrqA1 GLU 647 HB2 -0.31 0.09 0.16 -0.04 2.09 1.98 1jrqA1 GLU 647 HB3 -1.63 -0.03 -0.03 -0.04 1.99 0.27 1jrqA1 GLU 647 HG2 -0.21 0.06 -0.19 -0.04 2.34 1.96 1jrqA1 GLU 647 HG3 -0.12 -0.15 -0.19 -0.04 2.34 1.84 1jrqA1 ARG 648 H -0.29 0.08 -0.05 -0.55 8.46 7.64 1jrqA1 ARG 648 HA -0.16 0.26 0.90 -0.75 4.34 4.59 1jrqA1 ARG 648 HB2 -1.61 -0.02 -0.10 -0.04 1.90 0.13 1jrqA1 ARG 648 HB3 -0.67 0.03 0.00 -0.04 1.80 1.12 1jrqA1 ARG 648 HG2 -0.26 0.11 -0.49 -0.04 1.67 0.99 1jrqA1 ARG 648 HG3 -0.32 -0.06 -0.41 -0.04 1.67 0.85 1jrqA1 ARG 648 HD2 -0.14 0.12 -0.04 -0.04 3.22 3.11 1jrqA1 ARG 648 HD3 -0.27 -0.06 -0.08 -0.04 3.22 2.77 1jrqA1 PHE 649 H 0.08 0.04 0.01 -0.55 8.34 7.92 1jrqA1 PHE 649 HA 0.16 0.37 0.83 -0.75 4.62 5.23 1jrqA1 PHE 649 HB2 0.01 -0.15 -0.21 -0.04 3.15 2.76 1jrqA1 PHE 649 HB3 -0.03 0.04 -0.07 -0.04 3.06 2.95 1jrqA1 PHE 649 HD2 -0.01 0.14 -0.11 -0.04 7.28 7.26 1jrqA1 PHE 649 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.23 1jrqA1 PHE 649 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 1jrqA1 PRO 650 HA -0.54 0.03 0.34 -0.51 4.44 3.76 1jrqA1 PRO 650 HB2 -1.47 0.03 -0.17 -0.04 2.28 0.63 1jrqA1 PRO 650 HB3 -0.36 0.12 -0.06 -0.04 2.02 1.67 1jrqA1 PRO 650 HG2 -0.65 -0.06 -0.10 -0.04 2.03 1.17 1jrqA1 PRO 650 HG3 -0.40 0.13 -0.06 -0.04 2.03 1.66 1jrqA1 PRO 650 HD2 0.15 0.35 -0.25 -0.04 3.68 3.89 1jrqA1 PRO 650 HD3 0.36 0.22 -0.06 -0.04 3.65 4.14 1jrqA1 GLU 651 H -0.21 0.19 -0.30 -0.55 8.60 7.73 1jrqA1 GLU 651 HA -0.02 0.12 0.71 -0.75 4.29 4.34 1jrqA1 GLU 651 HB2 0.08 0.05 0.07 -0.04 2.09 2.25 1jrqA1 GLU 651 HB3 -0.06 -0.04 -0.05 -0.04 1.99 1.81 1jrqA1 GLU 651 HG2 -0.06 0.24 -0.36 -0.04 2.34 2.13 1jrqA1 GLU 651 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.20 1jrqA1 GLY 652 H -0.04 0.25 -0.54 -0.55 8.43 7.56 1jrqA1 GLY 652 HA2 -0.05 0.20 0.00 -0.51 4.01 3.66 1jrqA1 GLY 652 HA3 -0.08 0.09 0.39 -0.51 4.01 3.91 1jrqA1 LYS 653 H 0.06 0.20 0.08 -0.55 8.42 8.20 1jrqA1 LYS 653 HA -0.06 0.07 0.43 -0.75 4.32 3.99 1jrqA1 LYS 653 HB2 0.08 0.02 0.13 -0.04 1.87 2.06 1jrqA1 LYS 653 HB3 -0.13 -0.00 0.09 -0.04 1.79 1.70 1jrqA1 LYS 653 HG2 -1.33 0.03 -0.18 -0.04 1.46 -0.07 1jrqA1 LYS 653 HG3 -0.23 -0.01 0.05 -0.04 1.46 1.23 1jrqA1 LYS 653 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1jrqA1 LYS 653 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 1jrqA1 LYS 653 HE2 -0.11 -0.01 -0.06 -0.04 2.99 2.78 1jrqA1 LYS 653 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1jrqA1 TYR 654 H 0.01 0.05 -0.20 -0.55 8.29 7.60 1jrqA1 TYR 654 HA -0.06 0.24 0.83 -0.75 4.56 4.82 1jrqA1 TYR 654 HB2 -0.03 -0.04 0.15 -0.04 3.06 3.10 1jrqA1 TYR 654 HB3 -0.03 0.10 0.15 -0.04 2.98 3.16 1jrqA1 TYR 654 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 1jrqA1 TYR 654 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 1jrqA1 PRO 655 HA -0.03 0.09 0.42 -0.51 4.44 4.40 1jrqA1 PRO 655 HB2 -0.01 -0.06 -0.03 -0.04 2.28 2.14 1jrqA1 PRO 655 HB3 -0.03 0.18 -0.01 -0.04 2.02 2.11 1jrqA1 PRO 655 HG2 -0.04 0.00 -0.17 -0.04 2.03 1.78 1jrqA1 PRO 655 HG3 -0.08 -0.05 -0.08 -0.04 2.03 1.78 1jrqA1 PRO 655 HD2 -0.09 0.23 -0.02 -0.04 3.68 3.76 1jrqA1 PRO 655 HD3 -0.12 0.35 -0.58 -0.04 3.65 3.26 1jrqA1 ASN 656 H 0.02 0.18 -0.40 -0.55 8.53 7.79 1jrqA1 ASN 656 HA -0.05 -0.06 0.49 -0.75 4.76 4.39 1jrqA1 ASN 656 HB2 -0.02 -0.01 -0.07 -0.04 2.88 2.75 1jrqA1 ASN 656 HB3 0.04 0.08 -0.06 -0.04 2.79 2.80 1jrqA1 ASN 656 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.88 1jrqA1 ASN 656 HD22 -0.02 0.57 -0.04 -0.04 7.74 8.21 1jrqA1 ARG 657 H -0.08 0.03 0.23 -0.55 8.46 8.09 1jrqA1 ARG 657 HA -0.09 0.01 0.13 -0.75 4.34 3.64 1jrqA1 ARG 657 HB2 -0.61 0.20 -0.06 -0.04 1.90 1.38 1jrqA1 ARG 657 HB3 -0.27 -0.03 0.18 -0.04 1.80 1.65 1jrqA1 ARG 657 HG2 -0.15 0.01 0.11 -0.04 1.67 1.60 1jrqA1 ARG 657 HG3 -0.30 -0.12 -0.19 -0.04 1.67 1.02 1jrqA1 ARG 657 HD2 -0.24 -0.11 0.03 -0.04 3.22 2.86 1jrqA1 ARG 657 HD3 -0.75 0.11 0.01 -0.04 3.22 2.55 1jrqA1 SER 658 H -0.08 0.23 -0.48 -0.55 8.46 7.58 1jrqA1 SER 658 HA -0.16 0.09 0.34 -0.75 4.49 4.00 1jrqA1 SER 658 HB2 -0.20 0.02 0.08 -0.04 3.95 3.81 1jrqA1 SER 658 HB3 -0.09 0.10 0.06 -0.04 3.93 3.95 1jrqA1 THR 659 H -0.31 0.11 0.19 -0.55 8.28 7.73 1jrqA1 THR 659 HA -0.91 0.14 0.74 -0.75 4.39 3.60 1jrqA1 THR 659 HB -0.35 -0.05 0.10 -0.04 4.32 3.98 1jrqA1 THR 659 HG23 -0.67 0.01 0.03 -0.04 1.22 0.56 1jrqA1 HIS 660 H -0.32 0.19 0.03 -0.55 8.41 7.76 1jrqA1 HIS 660 HA 0.39 0.15 0.41 -0.75 4.63 4.83 1jrqA1 HIS 660 HB2 0.20 -0.00 0.03 -0.04 3.26 3.45 1jrqA1 HIS 660 HB3 0.22 0.11 -0.17 -0.04 3.20 3.32 1jrqA1 HIS 660 HD2 0.01 0.18 -0.48 -0.04 6.97 6.64 1jrqA1 HIS 660 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 1jrqA1 ASP 661 H 0.04 0.21 0.08 -0.55 8.40 8.18 1jrqA1 ASP 661 HA -0.10 0.24 0.61 -0.75 4.63 4.62 1jrqA1 ASP 661 HB2 -0.21 0.36 0.17 -0.04 2.71 2.99 1jrqA1 ASP 661 HB3 -0.11 -0.02 0.14 -0.04 2.70 2.68 1jrqA1 THR 662 H -0.15 0.30 0.22 -0.55 8.28 8.10 1jrqA1 THR 662 HA -0.05 0.22 0.83 -0.75 4.39 4.64 1jrqA1 THR 662 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 1jrqA1 THR 662 HG23 -0.18 0.08 -0.08 -0.04 1.22 1.00 1jrqA1 GLY 663 H -0.29 0.04 -0.21 -0.55 8.43 7.43 1jrqA1 GLY 663 HA2 -0.71 0.23 0.63 -0.51 4.01 3.64 1jrqA1 GLY 663 HA3 -0.43 0.14 0.03 -0.51 4.01 3.24 1jrqA1 LEU 664 H -0.67 0.53 0.20 -0.55 8.37 7.88 1jrqA1 LEU 664 HA -0.70 0.07 0.28 -0.75 4.35 3.24 1jrqA1 LEU 664 HB2 -1.00 -0.01 0.11 -0.04 1.64 0.70 1jrqA1 LEU 664 HB3 -1.88 0.09 -0.12 -0.04 1.64 -0.32 1jrqA1 LEU 664 HG -1.30 -0.07 -0.09 -0.04 1.64 0.13 1jrqA1 LEU 664 HD13 -1.37 0.02 -0.12 -0.04 0.93 -0.58 1jrqA1 LEU 664 HD23 -1.44 0.02 -0.16 -0.04 0.89 -0.73 1jrqA1 GLY 665 H -0.41 0.01 -0.32 -0.55 8.43 7.17 1jrqA1 GLY 665 HA2 -0.03 0.13 0.30 -0.51 4.01 3.90 1jrqA1 GLY 665 HA3 -0.14 0.05 0.21 -0.51 4.01 3.62 1jrqA1 GLN 666 H -0.31 0.06 -0.49 -0.55 8.47 7.18 1jrqA1 GLN 666 HA -0.04 0.06 0.44 -0.75 4.36 4.07 1jrqA1 GLN 666 HB2 -0.06 0.20 0.10 -0.04 2.15 2.35 1jrqA1 GLN 666 HB3 -0.31 0.11 -0.21 -0.04 2.02 1.56 1jrqA1 GLN 666 HG2 0.05 -0.01 -0.34 -0.04 2.40 2.07 1jrqA1 GLN 666 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.33 1jrqA1 GLN 666 HE21 0.11 -0.03 0.01 -0.04 6.97 7.02 1jrqA1 GLN 666 HE22 0.15 -0.03 -0.08 -0.04 7.69 7.69 1jrqA1 TYR 667 H -0.45 0.54 -0.13 -0.55 8.29 7.70 1jrqA1 TYR 667 HA 0.00 0.05 0.36 -0.75 4.56 4.22 1jrqA1 TYR 667 HB2 -0.28 0.03 -0.06 -0.04 3.06 2.70 1jrqA1 TYR 667 HB3 -0.06 -0.01 -0.03 -0.04 2.98 2.84 1jrqA1 TYR 667 HD2 -0.48 -0.02 -0.22 -0.04 7.15 6.39 1jrqA1 TYR 667 HE2 -0.23 0.02 -0.22 -0.04 6.85 6.37 1jrqA1 SER 668 H 0.05 0.48 -0.37 -0.55 8.46 8.07 1jrqA1 SER 668 HA 0.14 0.05 0.72 -0.75 4.49 4.64 1jrqA1 SER 668 HB2 0.19 -0.08 -0.02 -0.04 3.95 4.00 1jrqA1 SER 668 HB3 0.28 -0.00 -0.04 -0.04 3.93 4.13 1jrqA1 LYS 669 H 0.06 0.25 -0.51 -0.55 8.42 7.68 1jrqA1 LYS 669 HA 0.05 0.07 0.38 -0.75 4.32 4.06 1jrqA1 LYS 669 HB2 0.03 0.13 0.28 -0.04 1.87 2.27 1jrqA1 LYS 669 HB3 0.05 -0.11 0.14 -0.04 1.79 1.83 1jrqA1 LYS 669 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 1jrqA1 LYS 669 HG3 0.03 -0.03 -0.17 -0.04 1.46 1.25 1jrqA1 LYS 669 HD2 0.03 -0.01 0.05 -0.04 1.69 1.73 1jrqA1 LYS 669 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 1jrqA1 LYS 669 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1jrqA1 LYS 669 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jrqA1 ASP 670 H 0.07 0.16 -0.18 -0.55 8.40 7.91 1jrqA1 ASP 670 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1jrqA1 ASP 670 HB2 0.08 -0.01 -0.02 -0.04 2.71 2.71 1jrqA1 ASP 670 HB3 0.06 -0.00 0.09 -0.04 2.70 2.80 1jrqA1 ASN 671 H 0.07 0.60 -0.66 -0.55 8.53 7.99 1jrqA1 ASN 671 HA 0.07 -0.10 0.37 -0.75 4.76 4.34 1jrqA1 ASN 671 HB2 0.05 0.14 -0.00 -0.04 2.88 3.02 1jrqA1 ASN 671 HB3 0.04 0.10 0.01 -0.04 2.79 2.90 1jrqA1 ASN 671 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1jrqA1 ASN 671 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 1jrqA1 GLU 672 H 0.08 0.04 -0.10 -0.55 8.60 8.08 1jrqA1 GLU 672 HA 0.06 0.21 0.60 -0.75 4.29 4.40 1jrqA1 GLU 672 HB2 0.08 -0.02 0.02 -0.04 2.09 2.13 1jrqA1 GLU 672 HB3 0.07 -0.01 0.16 -0.04 1.99 2.17 1jrqA1 GLU 672 HG2 0.08 0.09 -0.08 -0.04 2.34 2.39 1jrqA1 GLU 672 HG3 0.10 -0.07 -0.09 -0.04 2.34 2.24 1jrqA1 SER 673 H 0.05 0.12 0.21 -0.55 8.46 8.30 1jrqA1 SER 673 HA 0.05 0.22 0.76 -0.75 4.49 4.76 1jrqA1 SER 673 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 1jrqA1 SER 673 HB3 0.04 -0.01 0.21 -0.04 3.93 4.13 1jrqA1 LEU 674 H 0.05 0.75 0.23 -0.55 8.37 8.84 1jrqA1 LEU 674 HA 0.05 0.18 0.68 -0.75 4.35 4.50 1jrqA1 LEU 674 HB2 0.05 0.07 -0.12 -0.04 1.64 1.60 1jrqA1 LEU 674 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 1jrqA1 LEU 674 HG 0.07 -0.07 -0.39 -0.04 1.64 1.22 1jrqA1 LEU 674 HD13 0.08 0.04 -0.34 -0.04 0.93 0.68 1jrqA1 LEU 674 HD23 0.08 0.01 -0.37 -0.04 0.89 0.58 1jrqA1 ASP 675 H 0.04 0.08 -0.19 -0.55 8.40 7.77 1jrqA1 ASP 675 HA 0.03 0.11 0.86 -0.75 4.63 4.87 1jrqA1 ASP 675 HB2 0.03 -0.03 0.09 -0.04 2.71 2.77 1jrqA1 ASP 675 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 1jrqA1 ASN 676 H 0.03 0.14 0.09 -0.55 8.53 8.23 1jrqA1 ASN 676 HA 0.02 0.06 0.10 -0.75 4.76 4.18 1jrqA1 ASN 676 HB2 0.02 -0.05 -0.11 -0.04 2.88 2.70 1jrqA1 ASN 676 HB3 0.02 0.07 -0.00 -0.04 2.79 2.84 1jrqA1 ASN 676 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 1jrqA1 ASN 676 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 1jrqA1 THR 677 H 0.03 0.58 -0.05 -0.55 8.28 8.29 1jrqA1 THR 677 HA 0.03 0.07 0.67 -0.75 4.39 4.40 1jrqA1 THR 677 HB 0.04 0.20 -0.42 -0.04 4.32 4.09 1jrqA1 THR 677 HG23 0.04 0.04 -0.34 -0.04 1.22 0.92 1jrqA1 ASP 678 H 0.04 0.09 0.09 -0.55 8.40 8.07 1jrqA1 ASP 678 HA 0.03 0.40 0.60 -0.75 4.63 4.90 1jrqA1 ASP 678 HB2 0.02 -0.06 0.10 -0.04 2.71 2.72 1jrqA1 ASP 678 HB3 0.09 -0.06 0.23 -0.04 2.70 2.92 1jrqA1 ALA 679 H 0.05 0.27 0.35 -0.55 8.40 8.52 1jrqA1 ALA 679 HA 0.08 0.20 0.90 -0.75 4.34 4.77 1jrqA1 ALA 679 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.43 1jrqA1 VAL 680 H 0.15 0.55 0.28 -0.55 8.24 8.68 1jrqA1 VAL 680 HA 0.02 0.16 0.98 -0.75 4.13 4.53 1jrqA1 VAL 680 HB 0.23 -0.05 -0.06 -0.04 2.12 2.20 1jrqA1 VAL 680 HG13 -0.44 0.01 -0.29 -0.04 0.97 0.21 1jrqA1 VAL 680 HG23 0.16 -0.01 -0.25 -0.04 0.95 0.81 1jrqA1 VAL 681 H -0.04 0.57 0.32 -0.55 8.24 8.53 1jrqA1 VAL 681 HA 0.25 0.24 0.98 -0.75 4.13 4.84 1jrqA1 VAL 681 HB 0.02 0.01 0.23 -0.04 2.12 2.35 1jrqA1 VAL 681 HG13 0.11 0.00 -0.12 -0.04 0.97 0.92 1jrqA1 VAL 681 HG23 0.08 -0.00 -0.01 -0.04 0.95 0.97 1jrqA1 TRP 682 H 0.53 0.82 0.41 -0.55 7.97 9.19 1jrqA1 TRP 682 HA 0.13 0.34 1.14 -0.75 4.62 5.48 1jrqA1 TRP 682 HB2 0.24 -0.05 -0.00 -0.04 3.23 3.38 1jrqA1 TRP 682 HB3 0.05 -0.03 -0.11 -0.04 3.23 3.10 1jrqA1 TRP 682 HD1 0.18 0.14 -0.37 -0.04 7.22 7.12 1jrqA1 TRP 682 HE1 0.04 0.00 -0.26 -0.04 10.20 9.94 1jrqA1 TRP 682 HE3 -0.09 -0.00 -0.25 -0.04 7.59 7.20 1jrqA1 TRP 682 HZ2 -0.24 0.07 -0.24 -0.04 7.44 6.99 1jrqA1 TRP 682 HZ3 -0.07 -0.02 -0.52 -0.04 7.13 6.47 1jrqA1 TRP 682 HH2 -0.23 -0.11 -0.74 -0.04 7.19 6.08 1jrqA1 MET 683 H 0.31 0.49 0.33 -0.55 8.47 9.04 1jrqA1 MET 683 HA 0.28 0.39 1.18 -0.75 4.52 5.61 1jrqA1 MET 683 HB2 0.28 -0.11 0.19 -0.04 2.15 2.47 1jrqA1 MET 683 HB3 0.17 0.09 0.06 -0.04 2.03 2.31 1jrqA1 MET 683 HG2 0.09 0.06 -0.12 -0.04 2.63 2.63 1jrqA1 MET 683 HG3 0.11 -0.04 -0.13 -0.04 2.56 2.45 1jrqA1 MET 683 HE3 -0.06 -0.00 -0.09 -0.04 2.10 1.90 1jrqA1 THR 684 H 0.31 0.69 0.34 -0.55 8.28 9.08 1jrqA1 THR 684 HA 0.29 0.18 1.11 -0.75 4.39 5.21 1jrqA1 THR 684 HB 0.35 0.13 0.33 -0.04 4.32 5.09 1jrqA1 THR 684 HG23 0.21 -0.02 -0.22 -0.04 1.22 1.15 1jrqA1 THR 685 H 0.27 0.72 0.41 -0.55 8.28 9.13 1jrqA1 THR 685 HA 0.21 0.18 1.00 -0.75 4.39 5.02 1jrqA1 THR 685 HB 0.26 0.26 0.06 -0.04 4.32 4.85 1jrqA1 THR 685 HG23 0.39 -0.04 -0.00 -0.04 1.22 1.53 1jrqA1 GLY 686 H 0.14 0.27 0.30 -0.55 8.43 8.59 1jrqA1 GLY 686 HA2 0.14 0.21 1.08 -0.51 4.01 4.94 1jrqA1 GLY 686 HA3 0.07 -0.00 0.49 -0.51 4.01 4.05 1jrqA1 THR 687 H 0.09 0.50 0.47 -0.55 8.28 8.80 1jrqA1 THR 687 HA 0.07 0.22 1.11 -0.75 4.39 5.03 1jrqA1 THR 687 HB 0.14 0.16 -0.01 -0.04 4.32 4.57 1jrqA1 THR 687 HG23 0.20 0.01 -0.13 -0.04 1.22 1.26 1jrqA1 THR 688 H -0.01 0.60 0.01 -0.55 8.28 8.34 1jrqA1 THR 688 HA -0.10 0.14 0.85 -0.75 4.39 4.53 1jrqA1 THR 688 HB -0.05 -0.01 -0.04 -0.04 4.32 4.18 1jrqA1 THR 688 HG23 -0.10 -0.01 -0.17 -0.04 1.22 0.90 1jrqA1 HIS 689 H -0.27 0.76 0.31 -0.55 8.41 8.67 1jrqA1 HIS 689 HA -0.43 0.15 1.05 -0.75 4.63 4.64 1jrqA1 HIS 689 HB2 -0.19 -0.03 -0.14 -0.04 3.26 2.87 1jrqA1 HIS 689 HB3 -1.03 0.03 0.06 -0.04 3.20 2.22 1jrqA1 HIS 689 HD2 -0.36 0.07 -0.45 -0.04 6.97 6.18 1jrqA1 HIS 689 HE1 0.26 0.03 -0.15 -0.04 7.75 7.85 1jrqA1 VAL 690 H -0.07 0.30 0.14 -0.55 8.24 8.06 1jrqA1 VAL 690 HA -0.15 0.10 0.81 -0.75 4.13 4.14 1jrqA1 VAL 690 HB -0.05 -0.00 0.17 -0.04 2.12 2.20 1jrqA1 VAL 690 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.85 1jrqA1 VAL 690 HG23 -0.09 0.00 -0.12 -0.04 0.95 0.70 1jrqA1 ALA 691 H -0.20 0.19 0.03 -0.55 8.40 7.89 1jrqA1 ALA 691 HA 0.11 0.10 0.36 -0.75 4.34 4.16 1jrqA1 ALA 691 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 1jrqA1 ARG 692 H 0.11 0.32 0.18 -0.55 8.46 8.51 1jrqA1 ARG 692 HA 0.02 0.15 0.64 -0.75 4.34 4.40 1jrqA1 ARG 692 HB2 0.05 -0.12 0.15 -0.04 1.90 1.94 1jrqA1 ARG 692 HB3 0.05 0.17 -0.01 -0.04 1.80 1.98 1jrqA1 ARG 692 HG2 0.14 -0.00 -0.03 -0.04 1.67 1.74 1jrqA1 ARG 692 HG3 0.09 -0.15 -0.10 -0.04 1.67 1.47 1jrqA1 ARG 692 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 1jrqA1 ARG 692 HD3 0.09 0.09 -0.05 -0.04 3.22 3.31 1jrqA1 ALA 693 H 0.03 0.17 0.16 -0.55 8.40 8.22 1jrqA1 ALA 693 HA 0.10 0.20 0.58 -0.75 4.34 4.46 1jrqA1 ALA 693 HB3 0.04 0.02 0.17 -0.04 1.41 1.59 1jrqA1 GLU 694 H 0.07 0.01 -0.20 -0.55 8.60 7.94 1jrqA1 GLU 694 HA 0.07 0.11 0.41 -0.75 4.29 4.13 1jrqA1 GLU 694 HB2 0.07 -0.03 -0.00 -0.04 2.09 2.08 1jrqA1 GLU 694 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 1jrqA1 GLU 694 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1jrqA1 GLU 694 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 1jrqA1 GLU 695 H 0.15 0.32 -0.56 -0.55 8.60 7.97 1jrqA1 GLU 695 HA 0.09 0.27 0.85 -0.75 4.29 4.75 1jrqA1 GLU 695 HB2 0.22 -0.01 0.00 -0.04 2.09 2.27 1jrqA1 GLU 695 HB3 0.19 -0.01 0.08 -0.04 1.99 2.21 1jrqA1 GLU 695 HG2 0.13 0.11 -0.11 -0.04 2.34 2.42 1jrqA1 GLU 695 HG3 0.15 -0.16 -0.15 -0.04 2.34 2.14 1jrqA1 TRP 696 H 0.24 0.49 -0.15 -0.55 7.97 8.00 1jrqA1 TRP 696 HA 0.01 0.03 0.56 -0.75 4.62 4.46 1jrqA1 TRP 696 HB2 0.02 -0.07 -0.24 -0.04 3.23 2.89 1jrqA1 TRP 696 HB3 0.01 0.13 0.08 -0.04 3.23 3.40 1jrqA1 TRP 696 HD1 -0.01 0.01 -0.16 -0.04 7.22 7.02 1jrqA1 TRP 696 HE1 0.00 -0.00 -0.08 -0.04 10.20 10.08 1jrqA1 TRP 696 HE3 0.01 -0.00 -0.10 -0.04 7.59 7.46 1jrqA1 TRP 696 HZ2 -0.01 0.04 -0.00 -0.04 7.44 7.43 1jrqA1 TRP 696 HZ3 0.02 0.14 -0.07 -0.04 7.13 7.18 1jrqA1 TRP 696 HH2 0.08 0.08 -0.23 -0.04 7.19 7.07 1jrqA1 PRO 697 HA -1.91 0.01 0.33 -0.51 4.44 2.37 1jrqA1 PRO 697 HB2 -0.49 0.02 -0.07 -0.04 2.28 1.70 1jrqA1 PRO 697 HB3 -0.88 0.00 0.06 -0.04 2.02 1.16 1jrqA1 PRO 697 HG2 -0.19 -0.01 -0.05 -0.04 2.03 1.75 1jrqA1 PRO 697 HG3 -0.21 0.07 -0.05 -0.04 2.03 1.80 1jrqA1 PRO 697 HD2 -0.12 0.10 0.29 -0.04 3.68 3.90 1jrqA1 PRO 697 HD3 -0.19 0.05 0.21 -0.04 3.65 3.68 1jrqA1 ILE 698 H -0.16 0.27 -0.19 -0.55 8.25 7.62 1jrqA1 ILE 698 HA -0.24 0.21 0.86 -0.75 4.18 4.25 1jrqA1 ILE 698 HB -0.18 -0.05 -0.18 -0.04 1.89 1.44 1jrqA1 ILE 698 HG12 -0.17 0.01 -0.11 -0.04 1.49 1.18 1jrqA1 ILE 698 HG13 -0.32 0.15 0.06 -0.04 1.21 1.06 1jrqA1 ILE 698 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.74 1jrqA1 ILE 698 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.48 1jrqA1 MET 699 H -0.13 0.62 0.26 -0.55 8.47 8.67 1jrqA1 MET 699 HA 0.01 0.19 0.94 -0.75 4.52 4.90 1jrqA1 MET 699 HB2 0.06 -0.00 0.01 -0.04 2.15 2.17 1jrqA1 MET 699 HB3 -0.08 -0.09 -0.00 -0.04 2.03 1.82 1jrqA1 MET 699 HG2 -0.07 0.28 -0.35 -0.04 2.63 2.44 1jrqA1 MET 699 HG3 0.08 -0.07 -0.01 -0.04 2.56 2.51 1jrqA1 MET 699 HE3 -0.19 0.00 -0.22 -0.04 2.10 1.64 1jrqA1 PRO 700 HA -0.06 -0.03 0.41 -0.51 4.44 4.25 1jrqA1 PRO 700 HB2 -0.03 0.01 0.03 -0.04 2.28 2.24 1jrqA1 PRO 700 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1jrqA1 PRO 700 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 1jrqA1 PRO 700 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1jrqA1 PRO 700 HD2 0.01 -0.01 0.18 -0.04 3.68 3.82 1jrqA1 PRO 700 HD3 0.01 0.36 0.48 -0.04 3.65 4.46 1jrqA1 THR 701 H -0.10 0.01 0.17 -0.55 8.28 7.81 1jrqA1 THR 701 HA -0.31 0.33 0.43 -0.75 4.39 4.08 1jrqA1 THR 701 HB -0.03 -0.07 0.03 -0.04 4.32 4.21 1jrqA1 THR 701 HG23 -0.80 -0.01 -0.24 -0.04 1.22 0.13 1jrqA1 GLU 702 H -0.44 0.62 0.43 -0.55 8.60 8.66 1jrqA1 GLU 702 HA -0.20 0.13 0.88 -0.75 4.29 4.35 1jrqA1 GLU 702 HB2 -0.48 -0.02 0.11 -0.04 2.09 1.66 1jrqA1 GLU 702 HB3 -0.51 -0.11 0.01 -0.04 1.99 1.35 1jrqA1 GLU 702 HG2 -0.39 0.32 -0.11 -0.04 2.34 2.12 1jrqA1 GLU 702 HG3 -1.18 -0.07 -0.05 -0.04 2.34 1.00 1jrqA1 TRP 703 H 0.10 0.11 0.20 -0.55 7.97 7.83 1jrqA1 TRP 703 HA -0.21 0.39 1.24 -0.75 4.62 5.29 1jrqA1 TRP 703 HB2 -0.13 -0.05 0.01 -0.04 3.23 3.02 1jrqA1 TRP 703 HB3 -0.38 0.05 -0.13 -0.04 3.23 2.72 1jrqA1 TRP 703 HD1 -0.07 0.05 -0.19 -0.04 7.22 6.97 1jrqA1 TRP 703 HE1 -0.06 0.03 -0.17 -0.04 10.20 9.96 1jrqA1 TRP 703 HE3 -0.22 0.02 -0.30 -0.04 7.59 7.06 1jrqA1 TRP 703 HZ2 -0.05 0.04 -0.14 -0.04 7.44 7.25 1jrqA1 TRP 703 HZ3 -0.14 0.00 -0.35 -0.04 7.13 6.59 1jrqA1 TRP 703 HH2 -0.04 0.01 -0.20 -0.04 7.19 6.91 1jrqA1 VAL 704 H -0.01 0.47 0.38 -0.55 8.24 8.52 1jrqA1 VAL 704 HA -0.05 0.16 1.13 -0.75 4.13 4.62 1jrqA1 VAL 704 HB 0.16 0.10 0.16 -0.04 2.12 2.50 1jrqA1 VAL 704 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 1jrqA1 VAL 704 HG23 0.05 0.04 0.03 -0.04 0.95 1.03 1jrqA1 HIS 705 H 0.02 0.77 0.26 -0.55 8.41 8.90 1jrqA1 HIS 705 HA -0.03 0.19 1.12 -0.75 4.63 5.16 1jrqA1 HIS 705 HB2 -0.08 -0.02 -0.32 -0.04 3.26 2.80 1jrqA1 HIS 705 HB3 -0.08 0.02 -0.09 -0.04 3.20 3.01 1jrqA1 HIS 705 HD2 -0.01 -0.11 -0.49 -0.04 6.97 6.31 1jrqA1 HIS 705 HE1 -0.25 -0.00 -0.19 -0.04 7.75 7.26 1jrqA1 THR 706 H -0.05 0.32 0.29 -0.55 8.28 8.29 1jrqA1 THR 706 HA -0.02 0.17 0.87 -0.75 4.39 4.65 1jrqA1 THR 706 HB -0.06 0.06 0.16 -0.04 4.32 4.43 1jrqA1 THR 706 HG23 0.07 0.06 -0.14 -0.04 1.22 1.17 1jrqA1 LEU 707 H -0.08 0.58 0.32 -0.55 8.37 8.65 1jrqA1 LEU 707 HA -0.12 0.22 0.90 -0.75 4.35 4.59 1jrqA1 LEU 707 HB2 -0.05 -0.05 -0.39 -0.04 1.64 1.11 1jrqA1 LEU 707 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1jrqA1 LEU 707 HG -0.11 -0.01 -0.08 -0.04 1.64 1.39 1jrqA1 LEU 707 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1jrqA1 LEU 707 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1jrqA1 LEU 708 H -0.06 0.61 0.31 -0.55 8.37 8.67 1jrqA1 LEU 708 HA 0.08 0.33 0.93 -0.75 4.35 4.92 1jrqA1 LEU 708 HB2 0.02 -0.05 0.23 -0.04 1.64 1.79 1jrqA1 LEU 708 HB3 0.12 0.00 0.04 -0.04 1.64 1.76 1jrqA1 LEU 708 HG -0.10 -0.05 -0.35 -0.04 1.64 1.10 1jrqA1 LEU 708 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1jrqA1 LEU 708 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1jrqA1 LYS 709 H 0.10 0.52 0.24 -0.55 8.42 8.72 1jrqA1 LYS 709 HA 0.02 0.19 1.12 -0.75 4.32 4.91 1jrqA1 LYS 709 HB2 0.10 -0.04 0.03 -0.04 1.87 1.91 1jrqA1 LYS 709 HB3 0.01 0.08 0.01 -0.04 1.79 1.86 1jrqA1 LYS 709 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.25 1jrqA1 LYS 709 HG3 0.02 -0.05 -0.23 -0.04 1.46 1.16 1jrqA1 LYS 709 HD2 0.03 0.01 -0.08 -0.04 1.69 1.61 1jrqA1 LYS 709 HD3 0.11 0.01 -0.07 -0.04 1.68 1.69 1jrqA1 LYS 709 HE2 0.06 0.04 -0.04 -0.04 2.99 3.00 1jrqA1 LYS 709 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jrqA1 PRO 710 HA -1.22 0.21 0.62 -0.51 4.44 3.54 1jrqA1 PRO 710 HB2 -0.01 -0.17 0.06 -0.04 2.28 2.12 1jrqA1 PRO 710 HB3 -0.50 0.10 0.12 -0.04 2.02 1.70 1jrqA1 PRO 710 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.09 1jrqA1 PRO 710 HG3 0.09 0.18 0.13 -0.04 2.03 2.38 1jrqA1 PRO 710 HD2 -0.04 0.02 0.15 -0.04 3.68 3.77 1jrqA1 PRO 710 HD3 -0.01 0.35 -0.24 -0.04 3.65 3.71 1jrqA1 TRP 711 H 0.00 0.90 0.26 -0.55 7.97 8.58 1jrqA1 TRP 711 HA -0.05 0.09 0.74 -0.75 4.62 4.65 1jrqA1 TRP 711 HB2 -0.06 0.03 -0.18 -0.04 3.23 2.98 1jrqA1 TRP 711 HB3 -0.03 -0.03 -0.12 -0.04 3.23 3.00 1jrqA1 TRP 711 HD1 -0.01 0.06 -0.28 -0.04 7.22 6.95 1jrqA1 TRP 711 HE1 -0.00 -0.01 -0.14 -0.04 10.20 10.01 1jrqA1 TRP 711 HE3 -0.02 0.02 -0.09 -0.04 7.59 7.46 1jrqA1 TRP 711 HZ2 -0.00 -0.02 -0.09 -0.04 7.44 7.29 1jrqA1 TRP 711 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 1jrqA1 TRP 711 HH2 0.00 0.01 -0.07 -0.04 7.19 7.09 1jrqA1 ASN 712 H -0.19 0.17 0.02 -0.55 8.53 7.99 1jrqA1 ASN 712 HA -0.07 0.08 0.29 -0.75 4.76 4.30 1jrqA1 ASN 712 HB2 0.17 0.30 -0.12 -0.04 2.88 3.18 1jrqA1 ASN 712 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 1jrqA1 ASN 712 HD21 -0.04 -0.01 -0.11 -0.04 7.03 6.83 1jrqA1 ASN 712 HD22 0.27 0.09 -0.18 -0.04 7.74 7.88 1jrqA1 PHE 713 H 0.06 -0.02 -0.34 -0.55 8.34 7.48 1jrqA1 PHE 713 HA -0.16 0.06 0.52 -0.75 4.62 4.28 1jrqA1 PHE 713 HB2 -0.27 0.16 0.12 -0.04 3.15 3.12 1jrqA1 PHE 713 HB3 -0.58 -0.06 0.04 -0.04 3.06 2.42 1jrqA1 PHE 713 HD2 -0.96 -0.02 -0.16 -0.04 7.28 6.09 1jrqA1 PHE 713 HE2 -0.14 -0.02 -0.07 -0.04 7.38 7.10 1jrqA1 PHE 713 HZ -0.02 0.07 -0.06 -0.04 7.32 7.27 1jrqA1 PHE 714 H 0.09 -0.10 -0.06 -0.55 8.34 7.72 1jrqA1 PHE 714 HA -0.08 0.23 0.76 -0.75 4.62 4.78 1jrqA1 PHE 714 HB2 -0.06 -0.00 0.04 -0.04 3.15 3.09 1jrqA1 PHE 714 HB3 -0.06 -0.07 0.16 -0.04 3.06 3.05 1jrqA1 PHE 714 HD2 -0.07 -0.04 0.02 -0.04 7.28 7.16 1jrqA1 PHE 714 HE2 -0.24 0.02 -0.01 -0.04 7.38 7.11 1jrqA1 PHE 714 HZ -1.63 0.02 -0.07 -0.04 7.32 5.60 1jrqA1 ASP 715 H 0.13 0.17 0.13 -0.55 8.40 8.28 1jrqA1 ASP 715 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1jrqA1 ASP 715 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1jrqA1 ASP 715 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1jrqA1 GLU 716 H 0.04 0.22 0.03 -0.55 8.60 8.34 1jrqA1 GLU 716 HA -0.05 0.09 0.33 -0.75 4.29 3.91 1jrqA1 GLU 716 HB2 -0.06 -0.06 0.11 -0.04 2.09 2.04 1jrqA1 GLU 716 HB3 -0.04 0.18 -0.03 -0.04 1.99 2.06 1jrqA1 GLU 716 HG2 -0.01 -0.15 -0.29 -0.04 2.34 1.85 1jrqA1 GLU 716 HG3 -0.04 0.11 -0.39 -0.04 2.34 1.97 1jrqA1 THR 717 H -0.08 0.13 0.10 -0.55 8.28 7.88 1jrqA1 THR 717 HA -0.08 0.12 0.41 -0.75 4.39 4.09 1jrqA1 THR 717 HB -0.10 -0.03 0.13 -0.04 4.32 4.29 1jrqA1 THR 717 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.06 1jrqA1 PRO 718 HA -0.31 0.09 0.48 -0.51 4.44 4.19 1jrqA1 PRO 718 HB2 -0.39 0.01 0.04 -0.04 2.28 1.90 1jrqA1 PRO 718 HB3 -1.33 0.02 0.12 -0.04 2.02 0.79 1jrqA1 PRO 718 HG2 -0.30 0.30 0.23 -0.04 2.03 2.22 1jrqA1 PRO 718 HG3 -0.56 -0.00 0.16 -0.04 2.03 1.59 1jrqA1 PRO 718 HD2 -0.10 0.05 0.26 -0.04 3.68 3.85 1jrqA1 PRO 718 HD3 -0.13 0.12 0.27 -0.04 3.65 3.87 1jrqA1 THR 719 H -0.01 0.07 -0.26 -0.55 8.28 7.53 1jrqA1 THR 719 HA -0.01 0.21 0.69 -0.75 4.39 4.52 1jrqA1 THR 719 HB 0.04 0.03 0.02 -0.04 4.32 4.37 1jrqA1 THR 719 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 1jrqA1 LEU 720 H 0.01 0.28 -0.31 -0.55 8.37 7.81 1jrqA1 LEU 720 HA 0.14 0.01 0.34 -0.75 4.35 4.08 1jrqA1 LEU 720 HB2 -0.02 0.12 0.07 -0.04 1.64 1.76 1jrqA1 LEU 720 HB3 -0.00 0.06 -0.09 -0.04 1.64 1.56 1jrqA1 LEU 720 HG -0.09 -0.09 0.01 -0.04 1.64 1.42 1jrqA1 LEU 720 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.81 1jrqA1 LEU 720 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1jrqA1 GLY 721 H -0.01 0.07 -0.33 -0.55 8.43 7.61 1jrqA1 GLY 721 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 1jrqA1 GLY 721 HA3 -0.00 0.21 0.73 -0.51 4.01 4.44 1jrqA1 ALA 722 H -0.01 0.09 0.11 -0.55 8.40 8.04 1jrqA1 ALA 722 HA -0.01 0.04 0.50 -0.75 4.34 4.12 1jrqA1 ALA 722 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1jrqA1 LEU 723 H -0.01 0.07 0.15 -0.55 8.37 8.04 1jrqA1 LEU 723 HA -0.01 0.12 0.48 -0.75 4.35 4.19 1jrqA1 LEU 723 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.67 1jrqA1 LEU 723 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.58 1jrqA1 LEU 723 HG -0.01 0.02 0.03 -0.04 1.64 1.64 1jrqA1 LEU 723 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1jrqA1 LEU 723 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1jrqA1 LYS 724 H -0.01 0.15 0.04 -0.55 8.42 8.05 1jrqA1 LYS 724 HA -0.01 0.21 0.39 -0.75 4.32 4.16 1jrqA1 LYS 724 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 1jrqA1 LYS 724 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 1jrqA1 LYS 724 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 1jrqA1 LYS 724 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 1jrqA1 LYS 724 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1jrqA1 LYS 724 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1jrqA1 LYS 724 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1jrqA1 LYS 724 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94