============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 9 1.000 83.402 47.215 77.211 -99.200 -91.000 PHE 17 1.000 91.767 49.868 94.355 -99.200 -91.000 TRP 22 1.040 94.322 47.688 87.061 -99.200 -91.000 TRP6 22 1.020 92.785 46.020 86.415 -99.200 -91.000 PHE 26 1.000 79.346 53.360 86.716 -99.200 -91.000 PHE 31 1.000 78.622 47.691 75.952 -99.200 -91.000 HIS 37 0.900 88.066 40.002 79.397 -99.200 -91.000 PHE 52 1.000 50.727 46.341 67.941 -99.200 -91.000 PHE 67 1.000 65.231 49.498 74.078 -99.200 -91.000 HIS 68 0.900 65.733 51.504 66.222 -99.200 -91.000 TYR 76 0.840 47.982 47.588 63.989 -99.200 -91.000 HIS 107 0.900 38.593 61.805 54.224 -99.200 -91.000 HIS 110 0.900 34.377 67.122 45.541 -99.200 -91.000 HIS 112 0.900 29.474 68.742 47.831 -99.200 -91.000 TYR 117 0.840 37.507 50.627 58.940 -99.200 -91.000 HIS 120 0.900 43.487 46.522 61.245 -99.200 -91.000 PHE 121 1.000 43.196 41.877 60.064 -99.200 -91.000 TYR 126 0.840 41.266 55.789 52.418 -99.200 -91.000 TYR 134 0.840 26.942 66.199 45.524 -99.200 -91.000 TRP 150 1.040 27.172 56.457 34.062 -99.200 -91.000 TRP6 150 1.020 29.313 56.206 33.115 -99.200 -91.000 TYR 163 0.840 33.302 51.235 35.261 -99.200 -91.000 HIS 164 0.900 30.533 55.369 38.586 -99.200 -91.000 HIS 172 0.900 17.328 67.051 33.042 -99.200 -91.000 PHE 181 1.000 23.240 49.727 17.617 -99.200 -91.000 PHE 210 1.000 20.411 52.902 8.166 -99.200 -91.000 TYR 217 0.840 9.269 35.144 4.227 -99.200 -91.000 TYR 231 0.840 13.509 33.026 5.596 -99.200 -91.000 HIS 233 0.900 4.416 35.166 15.483 -99.200 -91.000 PHE 259 1.000 19.431 15.950 17.170 -99.200 -91.000 TYR 267 0.840 13.167 26.296 27.409 -99.200 -91.000 TYR 269 0.840 26.500 22.257 27.030 -99.200 -91.000 HIS 284 0.900 22.799 22.413 35.000 -99.200 -91.000 HIS 292 0.900 8.378 10.114 38.643 -99.200 -91.000 HIS 319 0.900 19.846 27.661 51.078 -99.200 -91.000 TYR 328 0.840 20.775 21.088 64.364 -99.200 -91.000 HIS 337 0.900 34.441 31.184 50.687 -99.200 -91.000 PHE 366 1.000 46.737 24.371 51.832 -99.200 -91.000 PHE 386 1.000 39.990 37.603 53.824 -99.200 -91.000 PHE 409 1.000 19.314 42.469 41.392 -99.200 -91.000 PHE 412 1.000 14.567 39.025 35.297 -99.200 -91.000 TRP 429 1.040 10.477 41.985 35.673 -99.200 -91.000 TRP6 429 1.020 10.597 43.596 37.391 -99.200 -91.000 HIS 433 0.900 25.256 49.953 34.967 -99.200 -91.000 PHE 452 1.000 18.267 32.668 39.720 -99.200 -91.000 PHE 455 1.000 23.356 39.249 48.320 -99.200 -91.000 PHE 460 1.000 18.927 45.676 46.146 -99.200 -91.000 PHE 464 1.000 10.327 54.404 43.022 -99.200 -91.000 TYR 465 0.840 12.868 59.313 36.447 -99.200 -91.000 TYR 474 0.840 1.549 49.692 47.216 -99.200 -91.000 PHE 477 1.000 14.446 47.894 48.745 -99.200 -91.000 PHE 479 1.000 14.978 43.599 53.556 -99.200 -91.000 TYR 481 0.840 11.634 35.090 46.947 -99.200 -91.000 PHE 487 1.000 7.917 38.595 49.632 -99.200 -91.000 TYR 488 0.840 12.794 40.623 56.786 -99.200 -91.000 TRP 492 1.040 7.267 56.007 48.071 -99.200 -91.000 TRP6 492 1.020 9.234 57.133 47.388 -99.200 -91.000 TYR 499 0.840 -6.196 44.877 44.744 -99.200 -91.000 TRP 500 1.040 -8.554 46.444 41.125 -99.200 -91.000 TRP6 500 1.020 -6.467 47.548 41.165 -99.200 -91.000 TYR 508 0.840 -9.585 50.200 53.752 -99.200 -91.000 TYR 510 0.840 -3.904 55.427 54.667 -99.200 -91.000 HIS 527 0.900 -7.393 34.302 51.359 -99.200 -91.000 TRP 533 1.040 -3.622 48.244 47.500 -99.200 -91.000 TRP6 533 1.020 -3.205 48.714 45.221 -99.200 -91.000 HIS 534 0.900 -4.706 46.864 55.394 -99.200 -91.000 TRP 546 1.040 9.108 53.455 59.483 -99.200 -91.000 TRP6 546 1.020 9.754 54.012 57.277 -99.200 -91.000 HIS 547 0.900 3.041 53.859 55.125 -99.200 -91.000 TRP 554 1.040 5.915 56.349 43.906 -99.200 -91.000 TRP6 554 1.020 5.005 56.645 41.748 -99.200 -91.000 TYR 557 0.840 7.604 61.992 33.584 -99.200 -91.000 TYR 560 0.840 11.618 60.104 44.884 -99.200 -91.000 TRP 562 1.040 16.778 50.607 47.095 -99.200 -91.000 TRP6 562 1.020 16.015 50.332 44.886 -99.200 -91.000 HIS 563 0.900 22.894 52.159 51.577 -99.200 -91.000 HIS 566 0.900 18.291 41.779 56.796 -99.200 -91.000 TYR 572 0.840 20.653 48.686 61.852 -99.200 -91.000 HIS 578 0.900 20.103 60.005 50.530 -99.200 -91.000 TYR 591 0.840 17.460 46.280 66.333 -99.200 -91.000 TYR 595 0.840 10.998 35.267 56.653 -99.200 -91.000 PHE 603 1.000 5.911 44.326 45.408 -99.200 -91.000 PHE 605 1.000 -0.405 44.698 44.116 -99.200 -91.000 TYR 611 0.840 13.094 54.057 33.055 -99.200 -91.000 PHE 612 1.000 12.187 48.711 40.239 -99.200 -91.000 TYR 617 0.840 23.732 42.038 44.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rhpA1 ASP 551 HA 0.02 0.02 0.20 -0.75 4.63 4.11 2rhpA1 ASP 551 HB2 0.03 0.02 0.02 -0.04 2.71 2.75 2rhpA1 ASP 551 HB3 0.05 -0.08 0.08 -0.04 2.70 2.70 2rhpA1 GLY 552 H 0.07 0.18 0.06 -0.55 8.43 8.18 2rhpA1 GLY 552 HA2 0.11 0.10 0.52 -0.51 4.01 4.23 2rhpA1 GLY 552 HA3 0.24 0.29 0.30 -0.51 4.01 4.32 2rhpA1 CYS 553 H 0.00 0.20 -0.29 -0.55 8.50 7.86 2rhpA1 CYS 553 HA -0.20 0.13 0.51 -0.75 4.58 4.26 2rhpA1 CYS 553 HB2 -0.05 0.04 -0.04 -0.04 2.97 2.88 2rhpA1 CYS 553 HB3 -0.09 0.02 0.04 -0.04 2.97 2.89 2rhpA1 LEU 554 H -0.03 0.29 -0.50 -0.55 8.37 7.58 2rhpA1 LEU 554 HA -0.06 0.08 0.50 -0.75 4.35 4.12 2rhpA1 LEU 554 HB2 -0.02 0.12 0.03 -0.04 1.64 1.74 2rhpA1 LEU 554 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 2rhpA1 LEU 554 HG -0.01 0.00 -0.03 -0.04 1.64 1.56 2rhpA1 LEU 554 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2rhpA1 LEU 554 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2rhpA1 SER 555 H -0.08 0.23 -0.47 -0.55 8.46 7.59 2rhpA1 SER 555 HA -0.06 0.15 0.52 -0.75 4.49 4.34 2rhpA1 SER 555 HB2 -0.04 -0.00 0.11 -0.04 3.95 3.98 2rhpA1 SER 555 HB3 -0.02 -0.04 -0.00 -0.04 3.93 3.83 2rhpA1 ASN 556 H -0.13 0.24 -0.69 -0.55 8.53 7.40 2rhpA1 ASN 556 HA -0.21 0.02 0.25 -0.75 4.76 4.06 2rhpA1 ASN 556 HB2 -0.12 -0.02 -0.06 -0.04 2.88 2.64 2rhpA1 ASN 556 HB3 -0.15 0.02 0.09 -0.04 2.79 2.70 2rhpA1 ASN 556 HD21 -0.12 -0.04 0.02 -0.04 7.03 6.85 2rhpA1 ASN 556 HD22 -0.14 -0.00 0.00 -0.04 7.74 7.56 2rhpA1 PRO 557 HA -0.29 0.18 0.60 -0.51 4.44 4.42 2rhpA1 PRO 557 HB2 -1.85 -0.06 -0.09 -0.04 2.28 0.24 2rhpA1 PRO 557 HB3 -0.62 0.05 -0.01 -0.04 2.02 1.39 2rhpA1 PRO 557 HG2 -1.73 -0.06 -0.14 -0.04 2.03 0.07 2rhpA1 PRO 557 HG3 -1.09 0.18 -0.08 -0.04 2.03 1.00 2rhpA1 PRO 557 HD2 -0.47 0.01 0.05 -0.04 3.68 3.23 2rhpA1 PRO 557 HD3 -0.38 0.06 -0.22 -0.04 3.65 3.07 2rhpA1 CYS 558 H -0.35 0.10 -0.18 -0.55 8.50 7.52 2rhpA1 CYS 558 HA -0.13 0.08 0.74 -0.75 4.58 4.51 2rhpA1 CYS 558 HB2 -0.15 -0.01 -0.10 -0.04 2.97 2.66 2rhpA1 CYS 558 HB3 -0.03 0.10 -0.18 -0.04 2.97 2.82 2rhpA1 PHE 559 H 0.11 0.17 0.29 -0.55 8.34 8.35 2rhpA1 PHE 559 HA -0.13 0.05 0.40 -0.75 4.62 4.20 2rhpA1 PHE 559 HB2 -0.07 0.24 0.07 -0.04 3.15 3.34 2rhpA1 PHE 559 HB3 -0.09 -0.04 -0.03 -0.04 3.06 2.86 2rhpA1 PHE 559 HD2 -0.20 -0.07 -0.08 -0.04 7.28 6.89 2rhpA1 PHE 559 HE2 -0.65 -0.05 0.01 -0.04 7.38 6.65 2rhpA1 PHE 559 HZ -0.57 -0.05 -0.01 -0.04 7.32 6.65 2rhpA1 PRO 560 HA -0.27 0.06 0.45 -0.51 4.44 4.17 2rhpA1 PRO 560 HB2 -0.51 -0.01 0.08 -0.04 2.28 1.80 2rhpA1 PRO 560 HB3 -0.29 0.01 0.10 -0.04 2.02 1.80 2rhpA1 PRO 560 HG2 -0.44 0.00 0.09 -0.04 2.03 1.65 2rhpA1 PRO 560 HG3 -0.32 0.08 0.09 -0.04 2.03 1.84 2rhpA1 PRO 560 HD2 -1.68 0.06 0.20 -0.04 3.68 2.21 2rhpA1 PRO 560 HD3 -0.46 0.13 0.19 -0.04 3.65 3.47 2rhpA1 GLY 561 H -0.16 0.18 0.15 -0.55 8.43 8.05 2rhpA1 GLY 561 HA2 -0.11 -0.04 0.34 -0.51 4.01 3.69 2rhpA1 GLY 561 HA3 -0.10 0.16 0.78 -0.51 4.01 4.34 2rhpA1 ALA 562 H -0.01 0.60 -0.31 -0.55 8.40 8.14 2rhpA1 ALA 562 HA 0.12 -0.08 0.39 -0.75 4.34 4.01 2rhpA1 ALA 562 HB3 0.12 0.02 -0.15 -0.04 1.41 1.37 2rhpA1 GLN 563 H 0.22 -0.04 0.15 -0.55 8.47 8.26 2rhpA1 GLN 563 HA -0.03 0.16 0.69 -0.75 4.36 4.44 2rhpA1 GLN 563 HB2 0.00 0.07 0.08 -0.04 2.15 2.25 2rhpA1 GLN 563 HB3 0.38 -0.17 0.20 -0.04 2.02 2.39 2rhpA1 GLN 563 HG2 0.16 -0.01 -0.05 -0.04 2.40 2.46 2rhpA1 GLN 563 HG3 0.11 -0.04 -0.38 -0.04 2.39 2.04 2rhpA1 GLN 563 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2rhpA1 GLN 563 HE22 0.05 -0.04 -0.08 -0.04 7.69 7.58 2rhpA1 CYS 564 H -0.03 0.20 0.13 -0.55 8.50 8.25 2rhpA1 CYS 564 HA -0.01 0.25 0.90 -0.75 4.58 4.97 2rhpA1 CYS 564 HB2 -0.13 0.05 -0.01 -0.04 2.97 2.84 2rhpA1 CYS 564 HB3 -0.10 0.00 0.18 -0.04 2.97 3.01 2rhpA1 SER 565 H 0.03 0.57 0.26 -0.55 8.46 8.77 2rhpA1 SER 565 HA -0.03 0.09 0.73 -0.75 4.49 4.52 2rhpA1 SER 565 HB2 0.03 0.02 0.16 -0.04 3.95 4.12 2rhpA1 SER 565 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.84 2rhpA1 SER 566 H -0.09 0.20 0.19 -0.55 8.46 8.21 2rhpA1 SER 566 HA -0.27 0.22 1.00 -0.75 4.49 4.68 2rhpA1 SER 566 HB2 -0.02 0.07 -0.02 -0.04 3.95 3.94 2rhpA1 SER 566 HB3 -0.03 -0.14 -0.01 -0.04 3.93 3.70 2rhpA1 PHE 567 H -0.18 0.72 0.26 -0.55 8.34 8.59 2rhpA1 PHE 567 HA 0.04 0.24 0.90 -0.75 4.62 5.05 2rhpA1 PHE 567 HB2 0.01 -0.11 -0.01 -0.04 3.15 3.00 2rhpA1 PHE 567 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 2rhpA1 PHE 567 HD2 0.01 0.01 -0.29 -0.04 7.28 6.97 2rhpA1 PHE 567 HE2 0.02 0.03 -0.25 -0.04 7.38 7.14 2rhpA1 PHE 567 HZ 0.05 -0.01 -0.16 -0.04 7.32 7.16 2rhpA1 PRO 568 HA 0.07 0.10 0.33 -0.51 4.44 4.44 2rhpA1 PRO 568 HB2 0.05 0.02 0.01 -0.04 2.28 2.33 2rhpA1 PRO 568 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2rhpA1 PRO 568 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 2rhpA1 PRO 568 HG3 0.07 0.07 0.11 -0.04 2.03 2.25 2rhpA1 PRO 568 HD2 0.16 0.09 0.19 -0.04 3.68 4.07 2rhpA1 PRO 568 HD3 0.20 0.22 0.27 -0.04 3.65 4.30 2rhpA1 ASP 569 H 0.12 0.04 -0.48 -0.55 8.40 7.54 2rhpA1 ASP 569 HA 0.04 0.22 0.78 -0.75 4.63 4.92 2rhpA1 ASP 569 HB2 0.02 0.04 0.16 -0.04 2.71 2.90 2rhpA1 ASP 569 HB3 0.03 -0.01 0.03 -0.04 2.70 2.72 2rhpA1 GLY 570 H 0.08 0.53 -0.18 -0.55 8.43 8.32 2rhpA1 GLY 570 HA2 0.07 -0.05 0.32 -0.51 4.01 3.83 2rhpA1 GLY 570 HA3 0.06 0.11 0.43 -0.51 4.01 4.09 2rhpA1 SER 571 H 0.08 -0.05 -0.52 -0.55 8.46 7.43 2rhpA1 SER 571 HA -0.16 0.17 0.65 -0.75 4.49 4.39 2rhpA1 SER 571 HB2 -0.13 0.04 0.10 -0.04 3.95 3.92 2rhpA1 SER 571 HB3 -0.03 0.05 0.02 -0.04 3.93 3.93 2rhpA1 TRP 572 H -0.72 0.24 0.20 -0.55 7.97 7.13 2rhpA1 TRP 572 HA -0.61 0.25 0.96 -0.75 4.62 4.46 2rhpA1 TRP 572 HB2 -0.15 -0.00 -0.06 -0.04 3.23 2.97 2rhpA1 TRP 572 HB3 -0.16 -0.06 -0.29 -0.04 3.23 2.68 2rhpA1 TRP 572 HD1 -0.04 0.06 -0.10 -0.04 7.22 7.10 2rhpA1 TRP 572 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 2rhpA1 TRP 572 HE3 -0.01 -0.02 -0.78 -0.04 7.59 6.74 2rhpA1 TRP 572 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 2rhpA1 TRP 572 HZ3 0.03 -0.07 -0.12 -0.04 7.13 6.94 2rhpA1 TRP 572 HH2 0.04 0.00 -0.04 -0.04 7.19 7.15 2rhpA1 SER 573 H 0.12 0.50 0.26 -0.55 8.46 8.80 2rhpA1 SER 573 HA 0.38 0.13 0.79 -0.75 4.49 5.04 2rhpA1 SER 573 HB2 0.44 -0.01 -0.27 -0.04 3.95 4.06 2rhpA1 SER 573 HB3 0.26 -0.06 -0.04 -0.04 3.93 4.06 2rhpA1 CYS 574 H 0.33 0.21 0.10 -0.55 8.50 8.59 2rhpA1 CYS 574 HA 0.13 0.22 0.86 -0.75 4.58 5.04 2rhpA1 CYS 574 HB2 0.21 -0.06 0.01 -0.04 2.97 3.09 2rhpA1 CYS 574 HB3 0.12 0.23 -0.21 -0.04 2.97 3.06 2rhpA1 GLY 575 H 0.14 0.28 0.19 -0.55 8.43 8.49 2rhpA1 GLY 575 HA2 0.07 0.20 0.81 -0.51 4.01 4.57 2rhpA1 GLY 575 HA3 0.08 -0.06 0.32 -0.51 4.01 3.84 2rhpA1 PHE 576 H 0.27 -0.01 0.20 -0.55 8.34 8.25 2rhpA1 PHE 576 HA 0.04 0.05 0.31 -0.75 4.62 4.27 2rhpA1 PHE 576 HB2 0.03 -0.55 0.28 -0.04 3.15 2.87 2rhpA1 PHE 576 HB3 0.04 0.13 -0.04 -0.04 3.06 3.15 2rhpA1 PHE 576 HD2 0.04 -0.01 0.06 -0.04 7.28 7.32 2rhpA1 PHE 576 HE2 0.03 -0.00 0.03 -0.04 7.38 7.40 2rhpA1 PHE 576 HZ 0.03 0.01 0.02 -0.04 7.32 7.33 2rhpA1 CYS 577 H 0.23 0.22 0.13 -0.55 8.50 8.53 2rhpA1 CYS 577 HA 0.15 0.16 -0.08 -0.75 4.58 4.06 2rhpA1 CYS 577 HB2 0.08 0.04 -0.09 -0.04 2.97 2.96 2rhpA1 CYS 577 HB3 0.11 0.01 -0.30 -0.04 2.97 2.74 2rhpA1 PRO 578 HA 0.16 0.03 0.20 -0.51 4.44 4.32 2rhpA1 PRO 578 HB2 0.33 0.01 0.03 -0.04 2.28 2.61 2rhpA1 PRO 578 HB3 0.11 0.05 0.02 -0.04 2.02 2.16 2rhpA1 PRO 578 HG2 -0.09 0.18 0.01 -0.04 2.03 2.09 2rhpA1 PRO 578 HG3 0.02 -0.07 -0.10 -0.04 2.03 1.84 2rhpA1 PRO 578 HD2 -0.10 0.06 -0.08 -0.04 3.68 3.52 2rhpA1 PRO 578 HD3 0.15 0.13 -0.18 -0.04 3.65 3.71 2rhpA1 VAL 579 H 0.21 0.12 0.28 -0.55 8.24 8.30 2rhpA1 VAL 579 HA 0.15 0.00 0.42 -0.75 4.13 3.96 2rhpA1 VAL 579 HB 0.13 0.06 0.19 -0.04 2.12 2.45 2rhpA1 VAL 579 HG13 0.10 -0.01 0.10 -0.04 0.97 1.12 2rhpA1 VAL 579 HG23 0.17 0.02 0.17 -0.04 0.95 1.26 2rhpA1 GLY 580 H 0.12 0.11 0.22 -0.55 8.43 8.34 2rhpA1 GLY 580 HA2 0.01 -0.11 0.41 -0.51 4.01 3.81 2rhpA1 GLY 580 HA3 0.02 0.16 0.78 -0.51 4.01 4.46 2rhpA1 PHE 581 H 0.26 0.10 0.01 -0.55 8.34 8.17 2rhpA1 PHE 581 HA -0.01 0.20 1.03 -0.75 4.62 5.09 2rhpA1 PHE 581 HB2 -0.02 -0.07 -0.21 -0.04 3.15 2.81 2rhpA1 PHE 581 HB3 -0.18 -0.15 -0.15 -0.04 3.06 2.54 2rhpA1 PHE 581 HD2 -0.03 0.17 -0.36 -0.04 7.28 7.01 2rhpA1 PHE 581 HE2 0.16 -0.04 -0.09 -0.04 7.38 7.38 2rhpA1 PHE 581 HZ 0.17 -0.04 -0.09 -0.04 7.32 7.32 2rhpA1 LEU 582 H 0.10 0.79 0.25 -0.55 8.37 8.96 2rhpA1 LEU 582 HA 0.02 0.07 0.15 -0.75 4.35 3.84 2rhpA1 LEU 582 HB2 0.01 -0.37 0.24 -0.04 1.64 1.48 2rhpA1 LEU 582 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2rhpA1 LEU 582 HG 0.00 0.17 -0.26 -0.04 1.64 1.51 2rhpA1 LEU 582 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2rhpA1 LEU 582 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2rhpA1 GLY 583 H -0.00 -0.10 0.13 -0.55 8.43 7.91 2rhpA1 GLY 583 HA2 0.02 -0.00 0.11 -0.51 4.01 3.63 2rhpA1 GLY 583 HA3 0.02 0.29 0.95 -0.51 4.01 4.76 2rhpA1 ASN 584 H -0.00 0.05 0.18 -0.55 8.53 8.21 2rhpA1 ASN 584 HA 0.02 0.25 0.97 -0.75 4.76 5.24 2rhpA1 ASN 584 HB2 0.02 0.00 0.14 -0.04 2.88 3.00 2rhpA1 ASN 584 HB3 0.04 0.46 0.28 -0.04 2.79 3.53 2rhpA1 ASN 584 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.02 2rhpA1 ASN 584 HD22 -0.01 0.03 0.08 -0.04 7.74 7.80 2rhpA1 GLY 585 H 0.03 -0.02 -0.16 -0.55 8.43 7.73 2rhpA1 GLY 585 HA2 0.08 0.26 0.14 -0.51 4.01 3.98 2rhpA1 GLY 585 HA3 0.10 0.30 0.78 -0.51 4.01 4.68 2rhpA1 THR 586 H 0.14 0.14 -0.18 -0.55 8.28 7.83 2rhpA1 THR 586 HA 0.12 0.05 0.79 -0.75 4.39 4.60 2rhpA1 THR 586 HB 0.27 0.13 0.06 -0.04 4.32 4.74 2rhpA1 THR 586 HG23 0.28 0.02 -0.02 -0.04 1.22 1.46 2rhpA1 HIS 587 H 0.25 0.08 0.04 -0.55 8.41 8.24 2rhpA1 HIS 587 HA 0.03 0.22 0.83 -0.75 4.63 4.97 2rhpA1 HIS 587 HB2 0.02 -0.04 0.19 -0.04 3.26 3.39 2rhpA1 HIS 587 HB3 0.01 0.04 0.02 -0.04 3.20 3.22 2rhpA1 HIS 587 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 2rhpA1 HIS 587 HE1 0.06 0.04 -0.03 -0.04 7.75 7.78 2rhpA1 CYS 588 H -0.40 0.37 0.05 -0.55 8.50 7.98 2rhpA1 CYS 588 HA -0.15 -0.03 1.01 -0.75 4.58 4.65 2rhpA1 CYS 588 HB2 -0.45 0.05 -0.26 -0.04 2.97 2.26 2rhpA1 CYS 588 HB3 -1.32 0.13 -0.06 -0.04 2.97 1.69 2rhpA1 GLU 589 H -0.03 0.00 0.19 -0.55 8.60 8.22 2rhpA1 GLU 589 HA 0.10 0.28 0.91 -0.75 4.29 4.82 2rhpA1 GLU 589 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 2rhpA1 GLU 589 HB3 0.03 0.09 0.12 -0.04 1.99 2.19 2rhpA1 GLU 589 HG2 0.05 0.06 -0.01 -0.04 2.34 2.40 2rhpA1 GLU 589 HG3 0.02 -0.08 -0.22 -0.04 2.34 2.02 2rhpA1 ASP 590 H 0.02 0.11 0.18 -0.55 8.40 8.16 2rhpA1 ASP 590 HA -0.47 0.17 0.60 -0.75 4.63 4.17 2rhpA1 ASP 590 HB2 -0.18 0.03 0.21 -0.04 2.71 2.73 2rhpA1 ASP 590 HB3 -0.06 -0.14 0.15 -0.04 2.70 2.61 2rhpA1 LEU 591 H -0.23 0.67 0.40 -0.55 8.37 8.66 2rhpA1 LEU 591 HA -0.04 0.06 0.60 -0.75 4.35 4.22 2rhpA1 LEU 591 HB2 -0.03 -0.01 -0.36 -0.04 1.64 1.20 2rhpA1 LEU 591 HB3 -0.06 0.03 -0.04 -0.04 1.64 1.54 2rhpA1 LEU 591 HG -0.02 -0.03 -0.44 -0.04 1.64 1.11 2rhpA1 LEU 591 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2rhpA1 LEU 591 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2rhpA1 ASP 592 H -0.03 0.18 0.01 -0.55 8.40 8.02 2rhpA1 ASP 592 HA -0.02 0.18 0.90 -0.75 4.63 4.94 2rhpA1 ASP 592 HB2 -0.02 0.02 0.00 -0.04 2.71 2.68 2rhpA1 ASP 592 HB3 -0.02 0.09 0.12 -0.04 2.70 2.85 2rhpA1 GLU 593 H -0.01 0.32 -0.16 -0.55 8.60 8.20 2rhpA1 GLU 593 HA -0.10 0.06 0.27 -0.75 4.29 3.76 2rhpA1 GLU 593 HB2 -0.11 -0.03 -0.05 -0.04 2.09 1.86 2rhpA1 GLU 593 HB3 -0.49 0.03 -0.05 -0.04 1.99 1.44 2rhpA1 GLU 593 HG2 0.17 0.18 -0.06 -0.04 2.34 2.59 2rhpA1 GLU 593 HG3 -0.00 -0.07 -0.13 -0.04 2.34 2.09 2rhpA1 CYS 594 H -0.06 -0.03 -0.39 -0.55 8.50 7.48 2rhpA1 CYS 594 HA -0.14 0.03 0.30 -0.75 4.58 4.02 2rhpA1 CYS 594 HB2 -0.02 -0.13 0.02 -0.04 2.97 2.79 2rhpA1 CYS 594 HB3 -0.03 0.03 -0.07 -0.04 2.97 2.86 2rhpA1 ALA 595 H -0.03 -0.01 -0.04 -0.55 8.40 7.78 2rhpA1 ALA 595 HA -0.04 0.08 0.29 -0.75 4.34 3.93 2rhpA1 ALA 595 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 2rhpA1 LEU 596 H -0.03 0.10 0.12 -0.55 8.37 8.02 2rhpA1 LEU 596 HA -0.02 -0.00 0.34 -0.75 4.35 3.90 2rhpA1 LEU 596 HB2 -0.02 -0.00 -0.38 -0.04 1.64 1.20 2rhpA1 LEU 596 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 2rhpA1 LEU 596 HG -0.02 -0.04 0.04 -0.04 1.64 1.57 2rhpA1 LEU 596 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 2rhpA1 LEU 596 HD23 -0.02 0.00 0.07 -0.04 0.89 0.91 2rhpA1 VAL 597 H -0.05 0.20 -0.78 -0.55 8.24 7.06 2rhpA1 VAL 597 HA -0.04 0.09 0.89 -0.75 4.13 4.32 2rhpA1 VAL 597 HB -0.09 0.31 0.18 -0.04 2.12 2.48 2rhpA1 VAL 597 HG13 -0.05 -0.07 -0.00 -0.04 0.97 0.80 2rhpA1 VAL 597 HG23 -0.05 0.05 -0.23 -0.04 0.95 0.68 2rhpA1 PRO 598 HA -0.04 0.18 0.79 -0.51 4.44 4.86 2rhpA1 PRO 598 HB2 -0.07 -0.41 0.25 -0.04 2.28 2.00 2rhpA1 PRO 598 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 2rhpA1 PRO 598 HG2 -0.17 0.03 0.05 -0.04 2.03 1.89 2rhpA1 PRO 598 HG3 -0.11 -0.03 -0.06 -0.04 2.03 1.79 2rhpA1 PRO 598 HD2 -0.12 0.27 0.21 -0.04 3.68 3.99 2rhpA1 PRO 598 HD3 -0.11 0.13 0.24 -0.04 3.65 3.86 2rhpA1 ASP 599 H -0.06 0.16 0.10 -0.55 8.40 8.05 2rhpA1 ASP 599 HA -0.05 0.08 0.56 -0.75 4.63 4.47 2rhpA1 ASP 599 HB2 -0.03 0.00 0.19 -0.04 2.71 2.82 2rhpA1 ASP 599 HB3 -0.03 0.12 -0.21 -0.04 2.70 2.54 2rhpA1 ILE 600 H -0.07 0.20 0.08 -0.55 8.25 7.91 2rhpA1 ILE 600 HA -0.00 0.17 0.29 -0.75 4.18 3.88 2rhpA1 ILE 600 HB 0.00 0.06 0.31 -0.04 1.89 2.22 2rhpA1 ILE 600 HG12 -0.24 0.25 0.08 -0.04 1.49 1.53 2rhpA1 ILE 600 HG13 -0.16 -0.13 0.09 -0.04 1.21 0.96 2rhpA1 ILE 600 HG23 -0.04 0.06 0.04 -0.04 0.93 0.95 2rhpA1 ILE 600 HD13 -0.13 -0.02 -0.23 -0.04 0.88 0.46 2rhpA1 CYS 601 H -0.01 0.15 -0.37 -0.55 8.50 7.72 2rhpA1 CYS 601 HA 0.06 0.13 0.82 -0.75 4.58 4.84 2rhpA1 CYS 601 HB2 0.02 -0.10 -0.19 -0.04 2.97 2.65 2rhpA1 CYS 601 HB3 0.05 0.12 -0.10 -0.04 2.97 2.99 2rhpA1 PHE 602 H 0.17 0.15 0.03 -0.55 8.34 8.14 2rhpA1 PHE 602 HA -0.04 0.09 0.43 -0.75 4.62 4.34 2rhpA1 PHE 602 HB2 -0.05 0.04 -0.05 -0.04 3.15 3.05 2rhpA1 PHE 602 HB3 -0.07 0.01 0.05 -0.04 3.06 3.01 2rhpA1 PHE 602 HD2 -0.14 -0.01 -0.09 -0.04 7.28 7.00 2rhpA1 PHE 602 HE2 -0.49 0.00 -0.10 -0.04 7.38 6.75 2rhpA1 PHE 602 HZ -0.37 -0.01 -0.10 -0.04 7.32 6.80 2rhpA1 SER 603 H -0.37 0.19 0.20 -0.55 8.46 7.94 2rhpA1 SER 603 HA -0.23 0.04 0.45 -0.75 4.49 3.99 2rhpA1 SER 603 HB2 -0.17 0.03 -0.16 -0.04 3.95 3.61 2rhpA1 SER 603 HB3 -0.16 0.08 0.04 -0.04 3.93 3.85 2rhpA1 THR 604 H -0.20 0.13 0.04 -0.55 8.28 7.71 2rhpA1 THR 604 HA -0.34 0.21 0.37 -0.75 4.39 3.87 2rhpA1 THR 604 HB -0.02 -0.13 0.11 -0.04 4.32 4.24 2rhpA1 THR 604 HG23 0.11 0.10 0.09 -0.04 1.22 1.47 2rhpA1 SER 605 H -0.24 0.30 -0.83 -0.55 8.46 7.14 2rhpA1 SER 605 HA -0.08 0.04 0.26 -0.75 4.49 3.95 2rhpA1 SER 605 HB2 0.01 -0.02 -0.13 -0.04 3.95 3.77 2rhpA1 SER 605 HB3 0.01 0.16 0.37 -0.04 3.93 4.43 2rhpA1 LYS 606 H -0.09 -0.15 -0.57 -0.55 8.42 7.05 2rhpA1 LYS 606 HA -0.04 0.23 0.70 -0.75 4.32 4.46 2rhpA1 LYS 606 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.76 2rhpA1 LYS 606 HB3 -0.03 -0.35 0.18 -0.04 1.79 1.54 2rhpA1 LYS 606 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2rhpA1 LYS 606 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 2rhpA1 LYS 606 HD2 -0.01 0.09 -0.30 -0.04 1.69 1.42 2rhpA1 LYS 606 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 2rhpA1 LYS 606 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2rhpA1 LYS 606 HE3 0.00 0.02 -0.05 -0.04 2.99 2.91 2rhpA1 VAL 607 H -0.03 0.13 0.10 -0.55 8.24 7.89 2rhpA1 VAL 607 HA -0.05 0.20 0.76 -0.75 4.13 4.28 2rhpA1 VAL 607 HB -0.03 0.01 0.04 -0.04 2.12 2.10 2rhpA1 VAL 607 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 2rhpA1 VAL 607 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.64 2rhpA1 PRO 608 HA -0.01 0.11 0.36 -0.51 4.44 4.39 2rhpA1 PRO 608 HB2 0.00 0.08 0.17 -0.04 2.28 2.49 2rhpA1 PRO 608 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2rhpA1 PRO 608 HG2 -0.00 0.09 0.11 -0.04 2.03 2.18 2rhpA1 PRO 608 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2rhpA1 PRO 608 HD2 -0.02 -0.00 0.15 -0.04 3.68 3.76 2rhpA1 PRO 608 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 2rhpA1 ARG 609 H -0.02 0.32 0.20 -0.55 8.46 8.41 2rhpA1 ARG 609 HA 0.01 0.27 0.88 -0.75 4.34 4.75 2rhpA1 ARG 609 HB2 -0.04 0.01 -0.23 -0.04 1.90 1.60 2rhpA1 ARG 609 HB3 0.01 -0.05 -0.23 -0.04 1.80 1.49 2rhpA1 ARG 609 HG2 -0.03 -0.13 -0.30 -0.04 1.67 1.17 2rhpA1 ARG 609 HG3 -0.08 0.11 -0.07 -0.04 1.67 1.59 2rhpA1 ARG 609 HD2 0.06 0.18 -0.02 -0.04 3.22 3.40 2rhpA1 ARG 609 HD3 0.04 -0.07 0.04 -0.04 3.22 3.19 2rhpA1 CYS 610 H 0.01 0.06 0.06 -0.55 8.50 8.07 2rhpA1 CYS 610 HA 0.06 0.21 0.87 -0.75 4.58 4.97 2rhpA1 CYS 610 HB2 0.00 -0.04 -0.06 -0.04 2.97 2.84 2rhpA1 CYS 610 HB3 -0.00 -0.05 0.03 -0.04 2.97 2.91 2rhpA1 VAL 611 H 0.12 0.59 0.23 -0.55 8.24 8.63 2rhpA1 VAL 611 HA 0.05 0.14 0.99 -0.75 4.13 4.56 2rhpA1 VAL 611 HB 0.05 -0.00 -0.03 -0.04 2.12 2.09 2rhpA1 VAL 611 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 2rhpA1 VAL 611 HG23 0.15 0.04 -0.03 -0.04 0.95 1.08 2rhpA1 ASN 612 H 0.04 0.17 0.14 -0.55 8.53 8.33 2rhpA1 ASN 612 HA 0.09 0.10 0.88 -0.75 4.76 5.07 2rhpA1 ASN 612 HB2 0.02 -0.08 0.05 -0.04 2.88 2.83 2rhpA1 ASN 612 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 2rhpA1 ASN 612 HD21 -0.02 0.10 -0.16 -0.04 7.03 6.91 2rhpA1 ASN 612 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.55 2rhpA1 THR 613 H 0.06 0.36 0.20 -0.55 8.28 8.35 2rhpA1 THR 613 HA -0.00 0.15 0.88 -0.75 4.39 4.66 2rhpA1 THR 613 HB -0.02 -0.06 -0.04 -0.04 4.32 4.16 2rhpA1 THR 613 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 2rhpA1 GLN 614 H -0.02 0.08 0.08 -0.55 8.47 8.07 2rhpA1 GLN 614 HA -0.05 -0.00 0.33 -0.75 4.36 3.88 2rhpA1 GLN 614 HB2 0.02 0.07 0.13 -0.04 2.15 2.32 2rhpA1 GLN 614 HB3 0.03 -0.04 0.07 -0.04 2.02 2.03 2rhpA1 GLN 614 HG2 -0.00 0.00 0.14 -0.04 2.40 2.49 2rhpA1 GLN 614 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2rhpA1 GLN 614 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2rhpA1 GLN 614 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2rhpA1 PRO 615 HA -0.21 0.15 0.88 -0.51 4.44 4.76 2rhpA1 PRO 615 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 2rhpA1 PRO 615 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 2rhpA1 PRO 615 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2rhpA1 PRO 615 HG3 0.07 0.03 0.04 -0.04 2.03 2.12 2rhpA1 PRO 615 HD2 -0.01 0.07 0.11 -0.04 3.68 3.81 2rhpA1 PRO 615 HD3 0.01 0.03 0.15 -0.04 3.65 3.80 2rhpA1 GLY 616 H -0.09 0.17 0.19 -0.55 8.43 8.16 2rhpA1 GLY 616 HA2 0.08 -0.26 0.48 -0.51 4.01 3.80 2rhpA1 GLY 616 HA3 -0.00 0.14 0.66 -0.51 4.01 4.30 2rhpA1 PHE 617 H -0.16 0.98 0.53 -0.55 8.34 9.14 2rhpA1 PHE 617 HA 0.03 0.03 0.79 -0.75 4.62 4.71 2rhpA1 PHE 617 HB2 0.02 -0.00 0.14 -0.04 3.15 3.26 2rhpA1 PHE 617 HB3 -0.00 -0.07 -0.15 -0.04 3.06 2.80 2rhpA1 PHE 617 HD2 0.00 -0.07 -0.22 -0.04 7.28 6.95 2rhpA1 PHE 617 HE2 -0.01 -0.02 -0.33 -0.04 7.38 6.98 2rhpA1 PHE 617 HZ -0.00 0.25 -0.22 -0.04 7.32 7.31 2rhpA1 HIS 618 H 0.38 0.33 0.16 -0.55 8.41 8.74 2rhpA1 HIS 618 HA -0.10 0.10 0.89 -0.75 4.63 4.76 2rhpA1 HIS 618 HB2 -0.03 -0.03 -0.39 -0.04 3.26 2.78 2rhpA1 HIS 618 HB3 0.03 -0.06 0.02 -0.04 3.20 3.15 2rhpA1 HIS 618 HD2 0.01 -0.05 -0.17 -0.04 6.97 6.71 2rhpA1 HIS 618 HE1 -0.03 -0.07 0.01 -0.04 7.75 7.62 2rhpA1 CYS 619 H -0.12 0.53 0.21 -0.55 8.50 8.57 2rhpA1 CYS 619 HA 0.07 -0.02 0.72 -0.75 4.58 4.60 2rhpA1 CYS 619 HB2 -0.02 0.22 0.12 -0.04 2.97 3.25 2rhpA1 CYS 619 HB3 -0.01 0.08 -0.06 -0.04 2.97 2.93 2rhpA1 LEU 620 H 0.04 0.19 0.23 -0.55 8.37 8.29 2rhpA1 LEU 620 HA 0.08 0.11 0.69 -0.75 4.35 4.47 2rhpA1 LEU 620 HB2 0.06 0.23 0.19 -0.04 1.64 2.08 2rhpA1 LEU 620 HB3 0.05 0.03 -0.01 -0.04 1.64 1.67 2rhpA1 LEU 620 HG 0.06 0.06 0.01 -0.04 1.64 1.73 2rhpA1 LEU 620 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.97 2rhpA1 LEU 620 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.83 2rhpA1 PRO 621 HA 0.01 0.02 0.34 -0.51 4.44 4.31 2rhpA1 PRO 621 HB2 0.03 0.13 -0.04 -0.04 2.28 2.37 2rhpA1 PRO 621 HB3 0.03 -0.03 0.07 -0.04 2.02 2.04 2rhpA1 PRO 621 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 2rhpA1 PRO 621 HG3 0.05 -0.02 0.06 -0.04 2.03 2.08 2rhpA1 PRO 621 HD2 0.07 0.05 0.18 -0.04 3.68 3.93 2rhpA1 PRO 621 HD3 0.07 0.13 0.18 -0.04 3.65 3.99 2rhpA1 CYS 622 H 0.02 0.07 0.05 -0.55 8.50 8.09 2rhpA1 CYS 622 HA 0.05 0.04 0.28 -0.75 4.58 4.20 2rhpA1 CYS 622 HB2 0.03 -0.03 -0.13 -0.04 2.97 2.80 2rhpA1 CYS 622 HB3 0.04 0.02 -0.22 -0.04 2.97 2.77 2rhpA1 PRO 623 HA 0.10 0.11 0.45 -0.51 4.44 4.59 2rhpA1 PRO 623 HB2 0.16 0.26 0.13 -0.04 2.28 2.79 2rhpA1 PRO 623 HB3 0.10 -0.07 0.14 -0.04 2.02 2.15 2rhpA1 PRO 623 HG2 0.18 0.07 -0.04 -0.04 2.03 2.20 2rhpA1 PRO 623 HG3 0.09 -0.06 0.05 -0.04 2.03 2.08 2rhpA1 PRO 623 HD2 0.01 -0.03 0.07 -0.04 3.68 3.68 2rhpA1 PRO 623 HD3 0.13 0.13 0.11 -0.04 3.65 3.98 2rhpA1 PRO 624 HA 0.08 0.00 0.54 -0.51 4.44 4.55 2rhpA1 PRO 624 HB2 0.11 -0.00 0.02 -0.04 2.28 2.37 2rhpA1 PRO 624 HB3 0.07 -0.03 0.12 -0.04 2.02 2.13 2rhpA1 PRO 624 HG2 0.08 0.05 0.07 -0.04 2.03 2.19 2rhpA1 PRO 624 HG3 0.07 -0.00 0.11 -0.04 2.03 2.16 2rhpA1 PRO 624 HD2 0.11 0.18 0.11 -0.04 3.68 4.03 2rhpA1 PRO 624 HD3 0.08 0.12 0.20 -0.04 3.65 4.01 2rhpA1 ARG 625 H 0.01 0.07 0.19 -0.55 8.46 8.19 2rhpA1 ARG 625 HA -0.19 -0.07 0.39 -0.75 4.34 3.72 2rhpA1 ARG 625 HB2 0.13 0.36 0.35 -0.04 1.90 2.70 2rhpA1 ARG 625 HB3 -0.56 -0.07 0.19 -0.04 1.80 1.32 2rhpA1 ARG 625 HG2 -0.16 -0.02 0.06 -0.04 1.67 1.50 2rhpA1 ARG 625 HG3 0.03 -0.16 -0.36 -0.04 1.67 1.13 2rhpA1 ARG 625 HD2 0.21 0.11 -0.02 -0.04 3.22 3.48 2rhpA1 ARG 625 HD3 -0.07 0.10 -0.01 -0.04 3.22 3.19 2rhpA1 TYR 626 H 0.15 0.44 -0.25 -0.55 8.29 8.09 2rhpA1 TYR 626 HA -0.04 0.17 1.05 -0.75 4.56 4.98 2rhpA1 TYR 626 HB2 0.01 0.20 -0.14 -0.04 3.06 3.09 2rhpA1 TYR 626 HB3 -0.14 -0.15 -0.10 -0.04 2.98 2.55 2rhpA1 TYR 626 HD2 -0.04 0.10 -0.50 -0.04 7.15 6.66 2rhpA1 TYR 626 HE2 0.16 0.01 -0.14 -0.04 6.85 6.84 2rhpA1 ARG 627 H 0.05 0.48 0.29 -0.55 8.46 8.73 2rhpA1 ARG 627 HA 0.01 0.14 0.78 -0.75 4.34 4.51 2rhpA1 ARG 627 HB2 -0.03 -0.02 -0.28 -0.04 1.90 1.54 2rhpA1 ARG 627 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.71 2rhpA1 ARG 627 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2rhpA1 ARG 627 HG3 -0.01 0.05 0.08 -0.04 1.67 1.74 2rhpA1 ARG 627 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.04 2rhpA1 ARG 627 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 2rhpA1 GLY 628 H -0.01 0.31 0.25 -0.55 8.43 8.43 2rhpA1 GLY 628 HA2 -0.03 0.00 0.43 -0.51 4.01 3.90 2rhpA1 GLY 628 HA3 -0.05 0.30 0.72 -0.51 4.01 4.47 2rhpA1 ASN 629 H -0.03 0.21 0.26 -0.55 8.53 8.42 2rhpA1 ASN 629 HA -0.02 0.13 0.60 -0.75 4.76 4.72 2rhpA1 ASN 629 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.88 2rhpA1 ASN 629 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 2rhpA1 ASN 629 HD21 0.01 0.07 -0.12 -0.04 7.03 6.94 2rhpA1 ASN 629 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 2rhpA1 GLN 630 H -0.03 0.11 0.01 -0.55 8.47 8.02 2rhpA1 GLN 630 HA -0.03 0.19 0.65 -0.75 4.36 4.42 2rhpA1 GLN 630 HB2 -0.02 0.01 -0.23 -0.04 2.15 1.86 2rhpA1 GLN 630 HB3 -0.05 -0.06 0.08 -0.04 2.02 1.95 2rhpA1 GLN 630 HG2 -0.18 0.10 -0.30 -0.04 2.40 1.97 2rhpA1 GLN 630 HG3 -0.05 0.03 -0.64 -0.04 2.39 1.68 2rhpA1 GLN 630 HE21 0.16 -0.11 0.02 -0.04 6.97 6.99 2rhpA1 GLN 630 HE22 -0.10 0.56 0.09 -0.04 7.69 8.20 2rhpA1 PRO 631 HA -0.04 -0.03 0.33 -0.51 4.44 4.19 2rhpA1 PRO 631 HB2 0.11 -0.01 -0.02 -0.04 2.28 2.32 2rhpA1 PRO 631 HB3 0.08 0.10 -0.09 -0.04 2.02 2.07 2rhpA1 PRO 631 HG2 0.06 0.09 -0.09 -0.04 2.03 2.05 2rhpA1 PRO 631 HG3 0.03 0.01 -0.19 -0.04 2.03 1.84 2rhpA1 PRO 631 HD2 0.00 0.15 0.07 -0.04 3.68 3.87 2rhpA1 PRO 631 HD3 -0.00 0.04 -0.23 -0.04 3.65 3.41 2rhpA1 VAL 632 H -0.12 0.19 0.20 -0.55 8.24 7.97 2rhpA1 VAL 632 HA -0.37 0.15 0.85 -0.75 4.13 4.00 2rhpA1 VAL 632 HB -0.10 -0.07 0.16 -0.04 2.12 2.07 2rhpA1 VAL 632 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.86 2rhpA1 VAL 632 HG23 -0.19 0.06 -0.03 -0.04 0.95 0.74 2rhpA1 GLY 633 H -0.95 0.45 0.13 -0.55 8.43 7.51 2rhpA1 GLY 633 HA2 -0.21 0.12 0.78 -0.51 4.01 4.19 2rhpA1 GLY 633 HA3 -0.48 0.08 0.14 -0.51 4.01 3.25 2rhpA1 VAL 634 H -0.05 0.24 0.11 -0.55 8.24 7.99 2rhpA1 VAL 634 HA 0.01 0.03 0.92 -0.75 4.13 4.34 2rhpA1 VAL 634 HB 0.02 -0.02 0.17 -0.04 2.12 2.24 2rhpA1 VAL 634 HG13 0.05 0.03 -0.11 -0.04 0.97 0.90 2rhpA1 VAL 634 HG23 -0.03 0.04 -0.12 -0.04 0.95 0.79 2rhpA1 GLY 635 H 0.14 0.16 0.07 -0.55 8.43 8.25 2rhpA1 GLY 635 HA2 0.10 0.05 -0.03 -0.51 4.01 3.63 2rhpA1 GLY 635 HA3 0.10 0.18 0.88 -0.51 4.01 4.65 2rhpA1 LEU 636 H 0.08 0.10 0.16 -0.55 8.37 8.16 2rhpA1 LEU 636 HA 0.03 0.26 0.60 -0.75 4.35 4.48 2rhpA1 LEU 636 HB2 0.04 0.02 0.02 -0.04 1.64 1.67 2rhpA1 LEU 636 HB3 0.04 -0.03 0.12 -0.04 1.64 1.73 2rhpA1 LEU 636 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 2rhpA1 LEU 636 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2rhpA1 LEU 636 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2rhpA1 GLU 637 H 0.06 0.05 0.12 -0.55 8.60 8.28 2rhpA1 GLU 637 HA 0.03 0.19 0.73 -0.75 4.29 4.48 2rhpA1 GLU 637 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 2rhpA1 GLU 637 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 2rhpA1 GLU 637 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 2rhpA1 GLU 637 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 2rhpA1 ALA 638 H 0.10 -0.02 -0.43 -0.55 8.40 7.51 2rhpA1 ALA 638 HA 0.09 0.13 0.54 -0.75 4.34 4.34 2rhpA1 ALA 638 HB3 0.14 0.02 -0.13 -0.04 1.41 1.39 2rhpA1 ALA 639 H 0.06 0.00 -0.71 -0.55 8.40 7.21 2rhpA1 ALA 639 HA -0.05 0.20 0.52 -0.75 4.34 4.26 2rhpA1 ALA 639 HB3 -0.25 0.04 0.02 -0.04 1.41 1.17 2rhpA1 LYS 640 H -0.00 0.02 -0.07 -0.55 8.42 7.82 2rhpA1 LYS 640 HA -0.03 0.06 0.51 -0.75 4.32 4.11 2rhpA1 LYS 640 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 2rhpA1 LYS 640 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2rhpA1 LYS 640 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 2rhpA1 LYS 640 HG3 -0.02 0.07 0.08 -0.04 1.46 1.55 2rhpA1 LYS 640 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 2rhpA1 LYS 640 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2rhpA1 LYS 640 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 2rhpA1 LYS 640 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2rhpA1 THR 641 H 0.02 0.10 -0.16 -0.55 8.28 7.70 2rhpA1 THR 641 HA 0.02 0.05 0.61 -0.75 4.39 4.32 2rhpA1 THR 641 HB 0.03 -0.07 0.02 -0.04 4.32 4.26 2rhpA1 THR 641 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.17 2rhpA1 GLU 642 H 0.03 -0.01 0.02 -0.55 8.60 8.10 2rhpA1 GLU 642 HA 0.03 -0.11 0.38 -0.75 4.29 3.84 2rhpA1 GLU 642 HB2 0.08 0.23 -0.24 -0.04 2.09 2.13 2rhpA1 GLU 642 HB3 0.10 -0.01 0.03 -0.04 1.99 2.07 2rhpA1 GLU 642 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2rhpA1 GLU 642 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.22 2rhpA1 LYS 643 H 0.03 0.15 0.11 -0.55 8.42 8.15 2rhpA1 LYS 643 HA 0.04 0.27 0.86 -0.75 4.32 4.74 2rhpA1 LYS 643 HB2 0.02 -0.07 -0.05 -0.04 1.87 1.74 2rhpA1 LYS 643 HB3 0.02 0.05 -0.04 -0.04 1.79 1.79 2rhpA1 LYS 643 HG2 0.01 0.23 -0.34 -0.04 1.46 1.32 2rhpA1 LYS 643 HG3 0.02 -0.21 -0.47 -0.04 1.46 0.75 2rhpA1 LYS 643 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.50 2rhpA1 LYS 643 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 2rhpA1 LYS 643 HE2 -0.00 0.18 -0.03 -0.04 2.99 3.10 2rhpA1 LYS 643 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2rhpA1 GLN 644 H 0.05 0.51 0.13 -0.55 8.47 8.61 2rhpA1 GLN 644 HA 0.02 -0.03 0.36 -0.75 4.36 3.97 2rhpA1 GLN 644 HB2 0.05 0.07 0.18 -0.04 2.15 2.41 2rhpA1 GLN 644 HB3 0.08 -0.16 0.12 -0.04 2.02 2.01 2rhpA1 GLN 644 HG2 0.02 -0.07 -0.31 -0.04 2.40 2.00 2rhpA1 GLN 644 HG3 0.01 0.12 -0.05 -0.04 2.39 2.42 2rhpA1 GLN 644 HE21 0.02 0.68 0.12 -0.04 6.97 7.76 2rhpA1 GLN 644 HE22 0.00 0.37 0.22 -0.04 7.69 8.24 2rhpA1 VAL 645 H -0.01 0.12 0.19 -0.55 8.24 7.99 2rhpA1 VAL 645 HA -0.03 0.19 0.93 -0.75 4.13 4.47 2rhpA1 VAL 645 HB -0.02 -0.08 0.17 -0.04 2.12 2.15 2rhpA1 VAL 645 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 2rhpA1 VAL 645 HG23 0.01 0.04 -0.13 -0.04 0.95 0.82 2rhpA1 CYS 646 H -0.35 0.23 0.09 -0.55 8.50 7.93 2rhpA1 CYS 646 HA -0.15 0.21 0.85 -0.75 4.58 4.73 2rhpA1 CYS 646 HB2 -1.53 0.01 -0.01 -0.04 2.97 1.40 2rhpA1 CYS 646 HB3 -0.33 0.02 -0.10 -0.04 2.97 2.51 2rhpA1 GLU 647 H -0.04 0.73 0.33 -0.55 8.60 9.08 2rhpA1 GLU 647 HA -0.00 0.18 0.89 -0.75 4.29 4.60 2rhpA1 GLU 647 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 2rhpA1 GLU 647 HB3 -0.03 0.03 0.05 -0.04 1.99 1.99 2rhpA1 GLU 647 HG2 -0.05 -0.09 -0.18 -0.04 2.34 1.99 2rhpA1 GLU 647 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 2rhpA1 PRO 648 HA -0.57 0.24 0.74 -0.51 4.44 4.34 2rhpA1 PRO 648 HB2 -0.01 0.06 0.08 -0.04 2.28 2.38 2rhpA1 PRO 648 HB3 -0.08 0.02 0.13 -0.04 2.02 2.05 2rhpA1 PRO 648 HG2 -0.03 -0.01 0.15 -0.04 2.03 2.09 2rhpA1 PRO 648 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 2rhpA1 PRO 648 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 2rhpA1 PRO 648 HD3 0.10 0.17 0.18 -0.04 3.65 4.05 2rhpA1 GLU 649 H -0.30 0.64 0.26 -0.55 8.60 8.65 2rhpA1 GLU 649 HA -0.12 -0.01 0.21 -0.75 4.29 3.62 2rhpA1 GLU 649 HB2 -0.18 0.06 -0.03 -0.04 2.09 1.89 2rhpA1 GLU 649 HB3 -0.10 -0.12 -0.05 -0.04 1.99 1.67 2rhpA1 GLU 649 HG2 -0.07 -0.04 -0.15 -0.04 2.34 2.05 2rhpA1 GLU 649 HG3 -0.08 0.03 -0.42 -0.04 2.34 1.83 2rhpA1 ASN 650 H -0.11 0.08 -0.08 -0.55 8.53 7.87 2rhpA1 ASN 650 HA -0.04 0.12 0.33 -0.75 4.76 4.42 2rhpA1 ASN 650 HB2 -0.23 0.36 -0.10 -0.04 2.88 2.87 2rhpA1 ASN 650 HB3 -0.18 -0.05 0.08 -0.04 2.79 2.60 2rhpA1 ASN 650 HD21 -1.08 -0.04 0.04 -0.04 7.03 5.91 2rhpA1 ASN 650 HD22 -0.63 0.13 0.03 -0.04 7.74 7.23 2rhpA1 PRO 651 HA -0.18 0.07 0.18 -0.51 4.44 4.00 2rhpA1 PRO 651 HB2 -1.07 0.01 -0.15 -0.04 2.28 1.04 2rhpA1 PRO 651 HB3 -0.60 0.09 -0.11 -0.04 2.02 1.36 2rhpA1 PRO 651 HG2 -0.25 0.06 -0.07 -0.04 2.03 1.73 2rhpA1 PRO 651 HG3 -0.17 0.10 -0.03 -0.04 2.03 1.89 2rhpA1 PRO 651 HD2 -0.01 0.17 -0.02 -0.04 3.68 3.78 2rhpA1 PRO 651 HD3 -0.07 0.17 -0.03 -0.04 3.65 3.68 2rhpA1 CYS 652 H -0.09 0.10 -0.55 -0.55 8.50 7.41 2rhpA1 CYS 652 HA 0.11 0.10 0.63 -0.75 4.58 4.66 2rhpA1 CYS 652 HB2 -0.04 -0.06 0.08 -0.04 2.97 2.91 2rhpA1 CYS 652 HB3 -0.01 0.12 -0.02 -0.04 2.97 3.02 2rhpA1 LYS 653 H -0.11 0.10 0.05 -0.55 8.42 7.90 2rhpA1 LYS 653 HA -0.05 0.09 0.42 -0.75 4.32 4.02 2rhpA1 LYS 653 HB2 -0.16 -0.00 0.11 -0.04 1.87 1.78 2rhpA1 LYS 653 HB3 -0.10 0.05 0.04 -0.04 1.79 1.74 2rhpA1 LYS 653 HG2 -0.07 0.03 0.06 -0.04 1.46 1.44 2rhpA1 LYS 653 HG3 -0.11 -0.06 0.05 -0.04 1.46 1.29 2rhpA1 LYS 653 HD2 -0.21 0.01 0.03 -0.04 1.69 1.48 2rhpA1 LYS 653 HD3 -0.11 0.03 0.02 -0.04 1.68 1.58 2rhpA1 LYS 653 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 2rhpA1 LYS 653 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.84 2rhpA1 ASP 654 H -0.09 0.30 -0.54 -0.55 8.40 7.53 2rhpA1 ASP 654 HA -0.07 0.16 0.64 -0.75 4.63 4.60 2rhpA1 ASP 654 HB2 -0.11 -0.15 -0.24 -0.04 2.71 2.17 2rhpA1 ASP 654 HB3 -0.09 0.02 -0.06 -0.04 2.70 2.54 2rhpA1 LYS 655 H -0.05 0.50 -0.40 -0.55 8.42 7.92 2rhpA1 LYS 655 HA -0.17 0.01 0.38 -0.75 4.32 3.79 2rhpA1 LYS 655 HB2 -0.15 -0.05 0.21 -0.04 1.87 1.84 2rhpA1 LYS 655 HB3 -0.06 0.00 0.05 -0.04 1.79 1.74 2rhpA1 LYS 655 HG2 -0.07 0.08 -0.89 -0.04 1.46 0.53 2rhpA1 LYS 655 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.38 2rhpA1 LYS 655 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.53 2rhpA1 LYS 655 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.50 2rhpA1 LYS 655 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2rhpA1 LYS 655 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.88 2rhpA1 THR 656 H -0.17 0.26 -0.12 -0.55 8.28 7.70 2rhpA1 THR 656 HA -0.17 0.25 0.88 -0.75 4.39 4.60 2rhpA1 THR 656 HB -0.09 -0.01 0.11 -0.04 4.32 4.28 2rhpA1 THR 656 HG23 -0.09 0.02 -0.23 -0.04 1.22 0.87 2rhpA1 HIS 657 H -0.45 0.11 -0.04 -0.55 8.41 7.48 2rhpA1 HIS 657 HA -0.13 0.09 0.43 -0.75 4.63 4.27 2rhpA1 HIS 657 HB2 0.05 -0.11 -0.00 -0.04 3.26 3.16 2rhpA1 HIS 657 HB3 -0.34 -0.02 -0.11 -0.04 3.20 2.68 2rhpA1 HIS 657 HD2 -0.12 0.19 0.18 -0.04 6.97 7.17 2rhpA1 HIS 657 HE1 -0.03 0.11 -0.10 -0.04 7.75 7.68 2rhpA1 ASN 658 H 0.27 0.09 -0.06 -0.55 8.53 8.28 2rhpA1 ASN 658 HA 0.09 0.26 0.52 -0.75 4.76 4.88 2rhpA1 ASN 658 HB2 0.09 -0.05 0.03 -0.04 2.88 2.91 2rhpA1 ASN 658 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 2rhpA1 ASN 658 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 2rhpA1 ASN 658 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.62 2rhpA1 CYS 659 H 0.55 0.08 -0.19 -0.55 8.50 8.40 2rhpA1 CYS 659 HA 0.08 0.16 0.62 -0.75 4.58 4.69 2rhpA1 CYS 659 HB2 -0.11 0.05 -0.20 -0.04 2.97 2.67 2rhpA1 CYS 659 HB3 -0.03 0.02 -0.20 -0.04 2.97 2.72 2rhpA1 HIS 660 H 0.13 0.53 0.12 -0.55 8.41 8.63 2rhpA1 HIS 660 HA -0.03 0.12 0.36 -0.75 4.63 4.32 2rhpA1 HIS 660 HB2 -0.02 0.03 -0.62 -0.04 3.26 2.60 2rhpA1 HIS 660 HB3 -0.05 -0.07 -0.35 -0.04 3.20 2.68 2rhpA1 HIS 660 HD2 -0.02 0.28 0.19 -0.04 6.97 7.38 2rhpA1 HIS 660 HE1 -0.06 0.08 0.01 -0.04 7.75 7.73 2rhpA1 LYS 661 H -0.76 0.13 0.12 -0.55 8.42 7.36 2rhpA1 LYS 661 HA -0.16 0.16 0.38 -0.75 4.32 3.95 2rhpA1 LYS 661 HB2 -0.39 0.03 0.03 -0.04 1.87 1.49 2rhpA1 LYS 661 HB3 -0.28 0.05 0.11 -0.04 1.79 1.63 2rhpA1 LYS 661 HG2 -0.65 0.01 0.10 -0.04 1.46 0.88 2rhpA1 LYS 661 HG3 -0.78 -0.11 0.04 -0.04 1.46 0.57 2rhpA1 LYS 661 HD2 -0.43 0.03 -0.04 -0.04 1.69 1.21 2rhpA1 LYS 661 HD3 -0.25 0.02 0.01 -0.04 1.68 1.41 2rhpA1 LYS 661 HE2 -0.11 -0.01 0.01 -0.04 2.99 2.84 2rhpA1 LYS 661 HE3 -0.17 -0.02 -0.03 -0.04 2.99 2.73 2rhpA1 HIS 662 H 0.35 -0.05 -0.51 -0.55 8.41 7.66 2rhpA1 HIS 662 HA -0.20 0.27 0.75 -0.75 4.63 4.69 2rhpA1 HIS 662 HB2 -0.34 -0.07 -0.06 -0.04 3.26 2.75 2rhpA1 HIS 662 HB3 -1.43 0.01 0.06 -0.04 3.20 1.79 2rhpA1 HIS 662 HD2 0.02 0.00 -0.09 -0.04 6.97 6.86 2rhpA1 HIS 662 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 2rhpA1 ALA 663 H 0.03 0.74 -0.48 -0.55 8.40 8.14 2rhpA1 ALA 663 HA -0.02 0.05 0.79 -0.75 4.34 4.41 2rhpA1 ALA 663 HB3 0.02 -0.04 -0.22 -0.04 1.41 1.12 2rhpA1 GLU 664 H -0.04 0.89 0.25 -0.55 8.60 9.16 2rhpA1 GLU 664 HA -0.05 0.18 0.88 -0.75 4.29 4.55 2rhpA1 GLU 664 HB2 -0.04 -0.03 -0.05 -0.04 2.09 1.92 2rhpA1 GLU 664 HB3 -0.03 0.05 -0.05 -0.04 1.99 1.91 2rhpA1 GLU 664 HG2 -0.02 0.03 -0.28 -0.04 2.34 2.03 2rhpA1 GLU 664 HG3 -0.04 0.04 -0.19 -0.04 2.34 2.11 2rhpA1 CYS 665 H -0.15 0.19 0.10 -0.55 8.50 8.09 2rhpA1 CYS 665 HA -0.09 0.19 0.87 -0.75 4.58 4.78 2rhpA1 CYS 665 HB2 -0.83 0.03 0.05 -0.04 2.97 2.18 2rhpA1 CYS 665 HB3 -0.17 -0.01 0.13 -0.04 2.97 2.88 2rhpA1 ILE 666 H 0.06 0.73 0.23 -0.55 8.25 8.72 2rhpA1 ILE 666 HA 0.05 0.13 0.90 -0.75 4.18 4.50 2rhpA1 ILE 666 HB 0.01 0.03 0.03 -0.04 1.89 1.93 2rhpA1 ILE 666 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 2rhpA1 ILE 666 HG13 -0.01 -0.04 -0.42 -0.04 1.21 0.69 2rhpA1 ILE 666 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 2rhpA1 ILE 666 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.69 2rhpA1 TYR 667 H 0.17 0.16 0.08 -0.55 8.29 8.15 2rhpA1 TYR 667 HA 0.05 0.08 0.63 -0.75 4.56 4.57 2rhpA1 TYR 667 HB2 -0.01 -0.08 0.11 -0.04 3.06 3.05 2rhpA1 TYR 667 HB3 -0.00 0.03 0.15 -0.04 2.98 3.12 2rhpA1 TYR 667 HD2 -0.01 -0.01 0.00 -0.04 7.15 7.09 2rhpA1 TYR 667 HE2 -0.06 0.07 -0.01 -0.04 6.85 6.81 2rhpA1 LEU 668 H -0.25 0.69 0.28 -0.55 8.37 8.54 2rhpA1 LEU 668 HA -0.14 0.15 0.63 -0.75 4.35 4.23 2rhpA1 LEU 668 HB2 -0.12 0.05 -0.31 -0.04 1.64 1.21 2rhpA1 LEU 668 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.42 2rhpA1 LEU 668 HG -0.05 -0.01 -0.27 -0.04 1.64 1.27 2rhpA1 LEU 668 HD13 -0.07 -0.02 -0.27 -0.04 0.93 0.52 2rhpA1 LEU 668 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 2rhpA1 GLY 669 H -1.52 0.01 -0.19 -0.55 8.43 6.18 2rhpA1 GLY 669 HA2 -0.41 -0.01 0.31 -0.51 4.01 3.38 2rhpA1 GLY 669 HA3 -0.23 0.20 0.77 -0.51 4.01 4.24 2rhpA1 HIS 670 H 0.04 0.13 0.13 -0.55 8.41 8.16 2rhpA1 HIS 670 HA -0.10 0.10 0.36 -0.75 4.63 4.24 2rhpA1 HIS 670 HB2 -0.10 -0.03 0.16 -0.04 3.26 3.25 2rhpA1 HIS 670 HB3 -0.49 -0.03 0.12 -0.04 3.20 2.75 2rhpA1 HIS 670 HD2 -0.22 -0.01 0.05 -0.04 6.97 6.75 2rhpA1 HIS 670 HE1 -0.31 0.07 -0.05 -0.04 7.75 7.42 2rhpA1 PHE 671 H 0.10 0.01 -0.14 -0.55 8.34 7.75 2rhpA1 PHE 671 HA 0.13 0.24 0.48 -0.75 4.62 4.71 2rhpA1 PHE 671 HB2 -0.02 -0.07 0.00 -0.04 3.15 3.02 2rhpA1 PHE 671 HB3 0.09 0.02 0.10 -0.04 3.06 3.23 2rhpA1 PHE 671 HD2 0.09 0.01 -0.05 -0.04 7.28 7.29 2rhpA1 PHE 671 HE2 0.05 -0.02 0.00 -0.04 7.38 7.38 2rhpA1 PHE 671 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2rhpA1 SER 672 H -0.06 0.30 -0.79 -0.55 8.46 7.37 2rhpA1 SER 672 HA -0.01 -0.04 0.26 -0.75 4.49 3.95 2rhpA1 SER 672 HB2 -0.13 0.06 -0.27 -0.04 3.95 3.57 2rhpA1 SER 672 HB3 -0.12 0.03 -0.24 -0.04 3.93 3.55 2rhpA1 ASP 673 H 0.02 0.08 0.07 -0.55 8.40 8.02 2rhpA1 ASP 673 HA 0.01 0.10 0.92 -0.75 4.63 4.91 2rhpA1 ASP 673 HB2 0.06 -0.07 0.22 -0.04 2.71 2.87 2rhpA1 ASP 673 HB3 0.03 -0.06 0.12 -0.04 2.70 2.75 2rhpA1 PRO 674 HA -0.01 0.16 0.35 -0.51 4.44 4.43 2rhpA1 PRO 674 HB2 -0.10 -0.08 0.11 -0.04 2.28 2.17 2rhpA1 PRO 674 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2rhpA1 PRO 674 HG2 -0.17 0.20 0.03 -0.04 2.03 2.05 2rhpA1 PRO 674 HG3 -0.12 0.01 0.11 -0.04 2.03 1.98 2rhpA1 PRO 674 HD2 -0.06 0.07 0.19 -0.04 3.68 3.84 2rhpA1 PRO 674 HD3 -0.04 0.07 0.33 -0.04 3.65 3.97 2rhpA1 MET 675 H 0.03 0.08 0.11 -0.55 8.47 8.15 2rhpA1 MET 675 HA -0.09 0.27 0.28 -0.75 4.52 4.22 2rhpA1 MET 675 HB2 0.10 -0.10 0.09 -0.04 2.15 2.20 2rhpA1 MET 675 HB3 0.04 -0.09 0.06 -0.04 2.03 1.99 2rhpA1 MET 675 HG2 -0.16 0.27 0.12 -0.04 2.63 2.83 2rhpA1 MET 675 HG3 -0.05 0.02 0.09 -0.04 2.56 2.57 2rhpA1 MET 675 HE3 -0.01 -0.06 0.02 -0.04 2.10 2.01 2rhpA1 TYR 676 H -0.04 0.20 -0.31 -0.55 8.29 7.58 2rhpA1 TYR 676 HA -0.04 0.22 0.68 -0.75 4.56 4.66 2rhpA1 TYR 676 HB2 0.03 0.00 -0.09 -0.04 3.06 2.96 2rhpA1 TYR 676 HB3 0.06 -0.03 -0.41 -0.04 2.98 2.56 2rhpA1 TYR 676 HD2 -0.01 -0.01 -0.22 -0.04 7.15 6.87 2rhpA1 TYR 676 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 2rhpA1 LYS 677 H 0.07 0.51 0.26 -0.55 8.42 8.70 2rhpA1 LYS 677 HA -0.34 0.10 0.60 -0.75 4.32 3.92 2rhpA1 LYS 677 HB2 -0.09 0.05 0.08 -0.04 1.87 1.87 2rhpA1 LYS 677 HB3 -0.12 0.08 -0.12 -0.04 1.79 1.59 2rhpA1 LYS 677 HG2 -0.03 0.04 -0.11 -0.04 1.46 1.31 2rhpA1 LYS 677 HG3 -0.02 -0.09 -0.25 -0.04 1.46 1.06 2rhpA1 LYS 677 HD2 -0.03 0.02 -0.15 -0.04 1.69 1.49 2rhpA1 LYS 677 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.59 2rhpA1 LYS 677 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 2rhpA1 LYS 677 HE3 -0.01 -0.07 -0.13 -0.04 2.99 2.74 2rhpA1 CYS 678 H -0.07 0.21 0.14 -0.55 8.50 8.24 2rhpA1 CYS 678 HA -0.01 0.36 1.05 -0.75 4.58 5.22 2rhpA1 CYS 678 HB2 0.00 -0.04 0.03 -0.04 2.97 2.92 2rhpA1 CYS 678 HB3 0.01 0.07 -0.02 -0.04 2.97 2.99 2rhpA1 GLU 679 H -0.03 0.55 0.24 -0.55 8.60 8.81 2rhpA1 GLU 679 HA -0.03 0.17 0.76 -0.75 4.29 4.44 2rhpA1 GLU 679 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.95 2rhpA1 GLU 679 HB3 -0.06 0.12 -0.14 -0.04 1.99 1.87 2rhpA1 GLU 679 HG2 -0.04 0.01 0.03 -0.04 2.34 2.31 2rhpA1 GLU 679 HG3 -0.03 0.02 -0.23 -0.04 2.34 2.06 2rhpA1 CYS 680 H -0.05 0.15 -0.06 -0.55 8.50 7.99 2rhpA1 CYS 680 HA -0.03 0.07 0.53 -0.75 4.58 4.39 2rhpA1 CYS 680 HB2 -0.07 0.04 -0.12 -0.04 2.97 2.78 2rhpA1 CYS 680 HB3 0.03 0.08 -0.32 -0.04 2.97 2.72 2rhpA1 GLN 681 H -0.00 0.50 0.17 -0.55 8.47 8.59 2rhpA1 GLN 681 HA -0.03 0.07 0.38 -0.75 4.36 4.03 2rhpA1 GLN 681 HB2 0.16 0.02 -0.11 -0.04 2.15 2.18 2rhpA1 GLN 681 HB3 0.06 -0.02 0.01 -0.04 2.02 2.03 2rhpA1 GLN 681 HG2 -0.00 -0.02 -0.26 -0.04 2.40 2.07 2rhpA1 GLN 681 HG3 -0.01 0.03 -0.49 -0.04 2.39 1.88 2rhpA1 GLN 681 HE21 0.04 0.02 -0.08 -0.04 6.97 6.92 2rhpA1 GLN 681 HE22 0.00 0.22 -0.44 -0.04 7.69 7.44 2rhpA1 THR 682 H -0.10 0.10 0.07 -0.55 8.28 7.80 2rhpA1 THR 682 HA -0.11 0.03 0.36 -0.75 4.39 3.91 2rhpA1 THR 682 HB -0.23 0.01 0.06 -0.04 4.32 4.13 2rhpA1 THR 682 HG23 -0.15 0.02 -0.11 -0.04 1.22 0.94 2rhpA1 GLY 683 H -0.10 0.13 0.15 -0.55 8.43 8.07 2rhpA1 GLY 683 HA2 -0.19 0.09 0.30 -0.51 4.01 3.70 2rhpA1 GLY 683 HA3 -0.33 0.11 0.70 -0.51 4.01 3.98 2rhpA1 TYR 684 H 0.01 0.57 0.06 -0.55 8.29 8.39 2rhpA1 TYR 684 HA -0.07 0.26 0.99 -0.75 4.56 4.99 2rhpA1 TYR 684 HB2 -0.06 0.09 -0.08 -0.04 3.06 2.97 2rhpA1 TYR 684 HB3 -0.07 -0.15 -0.00 -0.04 2.98 2.73 2rhpA1 TYR 684 HD2 -0.06 0.06 -0.40 -0.04 7.15 6.70 2rhpA1 TYR 684 HE2 -0.21 0.00 -0.14 -0.04 6.85 6.46 2rhpA1 ALA 685 H 0.05 0.32 0.23 -0.55 8.40 8.45 2rhpA1 ALA 685 HA -0.11 0.14 0.53 -0.75 4.34 4.15 2rhpA1 ALA 685 HB3 -0.09 0.05 -0.29 -0.04 1.41 1.04 2rhpA1 GLY 686 H -0.09 0.34 0.26 -0.55 8.43 8.40 2rhpA1 GLY 686 HA2 -0.01 0.26 0.31 -0.51 4.01 4.06 2rhpA1 GLY 686 HA3 -0.04 0.26 0.84 -0.51 4.01 4.56 2rhpA1 ASP 687 H -0.01 0.15 0.23 -0.55 8.40 8.22 2rhpA1 ASP 687 HA 0.02 0.24 0.71 -0.75 4.63 4.84 2rhpA1 ASP 687 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2rhpA1 ASP 687 HB3 -0.01 0.09 0.06 -0.04 2.70 2.79 2rhpA1 GLY 688 H -0.02 0.13 -0.15 -0.55 8.43 7.85 2rhpA1 GLY 688 HA2 -0.01 -0.05 -0.08 -0.51 4.01 3.37 2rhpA1 GLY 688 HA3 -0.00 0.45 0.65 -0.51 4.01 4.60 2rhpA1 LEU 689 H 0.02 0.10 -0.20 -0.55 8.37 7.75 2rhpA1 LEU 689 HA 0.08 0.26 0.75 -0.75 4.35 4.69 2rhpA1 LEU 689 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.56 2rhpA1 LEU 689 HB3 0.05 0.08 0.05 -0.04 1.64 1.78 2rhpA1 LEU 689 HG 0.02 -0.07 -0.12 -0.04 1.64 1.43 2rhpA1 LEU 689 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2rhpA1 LEU 689 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 2rhpA1 ILE 690 H 0.00 -0.06 0.01 -0.55 8.25 7.65 2rhpA1 ILE 690 HA 0.02 0.19 0.75 -0.75 4.18 4.38 2rhpA1 ILE 690 HB 0.05 0.12 -0.15 -0.04 1.89 1.87 2rhpA1 ILE 690 HG12 0.00 -0.14 -0.09 -0.04 1.49 1.22 2rhpA1 ILE 690 HG13 -0.08 0.09 -0.30 -0.04 1.21 0.88 2rhpA1 ILE 690 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2rhpA1 ILE 690 HD13 0.07 0.02 0.01 -0.04 0.88 0.95 2rhpA1 CYS 691 H -0.98 0.28 0.08 -0.55 8.50 7.32 2rhpA1 CYS 691 HA -0.13 0.33 0.74 -0.75 4.58 4.77 2rhpA1 CYS 691 HB2 -0.55 -0.08 -0.11 -0.04 2.97 2.19 2rhpA1 CYS 691 HB3 -0.10 0.11 -0.12 -0.04 2.97 2.82 2rhpA1 GLY 692 H 0.00 0.63 0.33 -0.55 8.43 8.85 2rhpA1 GLY 692 HA2 0.08 0.17 0.84 -0.51 4.01 4.60 2rhpA1 GLY 692 HA3 0.03 0.02 0.35 -0.51 4.01 3.91 2rhpA1 GLU 693 H 0.04 0.09 0.17 -0.55 8.60 8.35 2rhpA1 GLU 693 HA -0.15 0.26 0.56 -0.75 4.29 4.21 2rhpA1 GLU 693 HB2 -0.03 -0.09 0.15 -0.04 2.09 2.09 2rhpA1 GLU 693 HB3 -0.09 0.04 0.05 -0.04 1.99 1.95 2rhpA1 GLU 693 HG2 0.03 -0.06 0.09 -0.04 2.34 2.36 2rhpA1 GLU 693 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 2rhpA1 ASP 694 H -0.21 0.98 0.19 -0.55 8.40 8.82 2rhpA1 ASP 694 HA -0.06 0.10 0.64 -0.75 4.63 4.55 2rhpA1 ASP 694 HB2 -0.05 0.03 -0.64 -0.04 2.71 2.02 2rhpA1 ASP 694 HB3 -0.10 0.05 -0.56 -0.04 2.70 2.05 2rhpA1 SER 695 H -0.10 0.21 0.02 -0.55 8.46 8.04 2rhpA1 SER 695 HA -0.10 0.13 0.36 -0.75 4.49 4.13 2rhpA1 SER 695 HB2 -0.04 0.05 0.10 -0.04 3.95 4.02 2rhpA1 SER 695 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.84 2rhpA1 ASP 696 H -0.08 0.07 -0.15 -0.55 8.40 7.69 2rhpA1 ASP 696 HA -0.05 0.24 0.78 -0.75 4.63 4.85 2rhpA1 ASP 696 HB2 -0.22 -0.00 -0.18 -0.04 2.71 2.28 2rhpA1 ASP 696 HB3 -0.12 0.11 -0.18 -0.04 2.70 2.47 2rhpA1 LEU 697 H -0.06 0.18 -0.53 -0.55 8.37 7.41 2rhpA1 LEU 697 HA -0.07 0.03 0.18 -0.75 4.35 3.73 2rhpA1 LEU 697 HB2 -0.01 0.16 -0.34 -0.04 1.64 1.40 2rhpA1 LEU 697 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 2rhpA1 LEU 697 HG -0.02 0.04 -0.41 -0.04 1.64 1.21 2rhpA1 LEU 697 HD13 0.05 -0.02 -0.40 -0.04 0.93 0.52 2rhpA1 LEU 697 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 2rhpA1 ASP 698 H -0.00 0.06 -0.40 -0.55 8.40 7.50 2rhpA1 ASP 698 HA 0.03 0.29 0.74 -0.75 4.63 4.93 2rhpA1 ASP 698 HB2 0.17 -0.12 0.07 -0.04 2.71 2.79 2rhpA1 ASP 698 HB3 0.03 0.07 -0.06 -0.04 2.70 2.70 2rhpA1 GLY 699 H -0.07 0.08 -0.44 -0.55 8.43 7.46 2rhpA1 GLY 699 HA2 -0.29 0.09 0.25 -0.51 4.01 3.55 2rhpA1 GLY 699 HA3 -0.33 0.14 0.34 -0.51 4.01 3.64 2rhpA1 TRP 700 H 0.24 0.01 -0.75 -0.55 7.97 6.92 2rhpA1 TRP 700 HA 0.06 0.21 0.82 -0.75 4.62 4.96 2rhpA1 TRP 700 HB2 -0.01 -0.12 -0.03 -0.04 3.23 3.02 2rhpA1 TRP 700 HB3 0.01 0.17 -0.05 -0.04 3.23 3.31 2rhpA1 TRP 700 HD1 0.01 0.07 -0.07 -0.04 7.22 7.19 2rhpA1 TRP 700 HE1 -0.07 0.31 0.03 -0.04 10.20 10.43 2rhpA1 TRP 700 HE3 0.05 0.25 -0.05 -0.04 7.59 7.80 2rhpA1 TRP 700 HZ2 0.01 0.07 -0.01 -0.04 7.44 7.48 2rhpA1 TRP 700 HZ3 0.04 0.00 -0.07 -0.04 7.13 7.06 2rhpA1 TRP 700 HH2 0.13 0.12 0.03 -0.04 7.19 7.42 2rhpA1 PRO 701 HA 0.02 0.19 0.45 -0.51 4.44 4.60 2rhpA1 PRO 701 HB2 0.04 -0.12 -0.03 -0.04 2.28 2.13 2rhpA1 PRO 701 HB3 0.02 0.01 -0.14 -0.04 2.02 1.87 2rhpA1 PRO 701 HG2 0.10 0.08 -0.43 -0.04 2.03 1.74 2rhpA1 PRO 701 HG3 0.05 0.15 -0.20 -0.04 2.03 2.00 2rhpA1 PRO 701 HD2 0.32 0.24 -0.11 -0.04 3.68 4.08 2rhpA1 PRO 701 HD3 0.05 0.27 -0.05 -0.04 3.65 3.88 2rhpA1 SER 702 H 0.00 0.34 0.21 -0.55 8.46 8.47 2rhpA1 SER 702 HA -0.02 0.10 0.41 -0.75 4.49 4.24 2rhpA1 SER 702 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.93 2rhpA1 SER 702 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 2rhpA1 LEU 703 H 0.03 0.16 -0.10 -0.55 8.37 7.90 2rhpA1 LEU 703 HA 0.02 0.17 0.73 -0.75 4.35 4.52 2rhpA1 LEU 703 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.52 2rhpA1 LEU 703 HB3 0.02 0.06 0.08 -0.04 1.64 1.75 2rhpA1 LEU 703 HG 0.01 -0.13 -0.48 -0.04 1.64 1.01 2rhpA1 LEU 703 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2rhpA1 LEU 703 HD23 0.01 0.08 0.08 -0.04 0.89 1.02 2rhpA1 ASN 704 H 0.03 0.12 0.11 -0.55 8.53 8.25 2rhpA1 ASN 704 HA 0.06 0.16 0.54 -0.75 4.76 4.77 2rhpA1 ASN 704 HB2 0.03 -0.02 0.03 -0.04 2.88 2.89 2rhpA1 ASN 704 HB3 0.04 0.11 0.15 -0.04 2.79 3.04 2rhpA1 ASN 704 HD21 0.03 0.09 0.06 -0.04 7.03 7.17 2rhpA1 ASN 704 HD22 0.05 0.09 0.13 -0.04 7.74 7.97 2rhpA1 LEU 705 H 0.04 0.52 0.28 -0.55 8.37 8.66 2rhpA1 LEU 705 HA 0.02 0.21 0.86 -0.75 4.35 4.70 2rhpA1 LEU 705 HB2 0.02 -0.05 0.09 -0.04 1.64 1.65 2rhpA1 LEU 705 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2rhpA1 LEU 705 HG 0.03 0.14 -0.20 -0.04 1.64 1.57 2rhpA1 LEU 705 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2rhpA1 LEU 705 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 2rhpA1 VAL 706 H 0.02 0.23 0.12 -0.55 8.24 8.06 2rhpA1 VAL 706 HA 0.02 0.09 0.42 -0.75 4.13 3.89 2rhpA1 VAL 706 HB 0.02 0.04 0.16 -0.04 2.12 2.30 2rhpA1 VAL 706 HG13 0.02 0.01 0.07 -0.04 0.97 1.04 2rhpA1 VAL 706 HG23 0.02 0.00 -0.12 -0.04 0.95 0.82 2rhpA1 CYS 707 H 0.02 -0.17 -1.73 -0.55 8.50 6.07 2rhpA1 CYS 707 HA 0.00 0.11 0.45 -0.75 4.58 4.39 2rhpA1 CYS 707 HB2 0.00 -0.09 -0.01 -0.04 2.97 2.82 2rhpA1 CYS 707 HB3 0.01 0.08 0.01 -0.04 2.97 3.03 2rhpA1 ALA 708 H 0.02 0.27 -0.22 -0.55 8.40 7.92 2rhpA1 ALA 708 HA 0.03 0.09 0.12 -0.75 4.34 3.82 2rhpA1 ALA 708 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 2rhpA1 THR 709 H 0.00 0.07 0.02 -0.55 8.28 7.82 2rhpA1 THR 709 HA -0.01 0.20 0.33 -0.75 4.39 4.16 2rhpA1 THR 709 HB -0.01 0.03 0.08 -0.04 4.32 4.38 2rhpA1 THR 709 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2rhpA1 ASN 710 H -0.01 0.08 -0.29 -0.55 8.53 7.77 2rhpA1 ASN 710 HA -0.02 0.21 0.83 -0.75 4.76 5.02 2rhpA1 ASN 710 HB2 -0.01 0.01 0.14 -0.04 2.88 2.97 2rhpA1 ASN 710 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.68 2rhpA1 ASN 710 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2rhpA1 ASN 710 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.71 2rhpA1 ALA 711 H -0.03 0.38 -0.30 -0.55 8.40 7.91 2rhpA1 ALA 711 HA -0.07 0.09 0.76 -0.75 4.34 4.36 2rhpA1 ALA 711 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 2rhpA1 THR 712 H -0.18 0.07 0.14 -0.55 8.28 7.76 2rhpA1 THR 712 HA -0.22 0.15 0.52 -0.75 4.39 4.08 2rhpA1 THR 712 HB -0.33 0.02 0.07 -0.04 4.32 4.04 2rhpA1 THR 712 HG23 -0.24 -0.01 0.13 -0.04 1.22 1.05 2rhpA1 TYR 713 H -0.30 0.03 0.07 -0.55 8.29 7.53 2rhpA1 TYR 713 HA -0.20 0.25 0.87 -0.75 4.56 4.74 2rhpA1 TYR 713 HB2 -1.09 0.04 0.09 -0.04 3.06 2.06 2rhpA1 TYR 713 HB3 -1.14 -0.05 0.19 -0.04 2.98 1.94 2rhpA1 TYR 713 HD2 -0.05 0.03 0.00 -0.04 7.15 7.08 2rhpA1 TYR 713 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 2rhpA1 HIS 714 H -1.57 0.18 0.13 -0.55 8.41 6.60 2rhpA1 HIS 714 HA -0.90 0.11 0.44 -0.75 4.63 3.53 2rhpA1 HIS 714 HB2 -0.20 0.07 -0.26 -0.04 3.26 2.83 2rhpA1 HIS 714 HB3 -0.28 -0.10 0.28 -0.04 3.20 3.06 2rhpA1 HIS 714 HD2 -0.12 0.08 0.04 -0.04 6.97 6.92 2rhpA1 HIS 714 HE1 -0.34 0.03 0.05 -0.04 7.75 7.45 2rhpA1 CYS 715 H 0.01 0.18 -0.40 -0.55 8.50 7.75 2rhpA1 CYS 715 HA 0.04 0.17 0.96 -0.75 4.58 4.99 2rhpA1 CYS 715 HB2 0.02 0.27 -0.14 -0.04 2.97 3.07 2rhpA1 CYS 715 HB3 0.02 -0.29 -0.13 -0.04 2.97 2.54 2rhpA1 ILE 716 H 0.36 0.14 -0.10 -0.55 8.25 8.10 2rhpA1 ILE 716 HA 0.12 0.06 0.84 -0.75 4.18 4.45 2rhpA1 ILE 716 HB 0.36 0.00 -0.04 -0.04 1.89 2.16 2rhpA1 ILE 716 HG12 0.08 -0.04 -0.05 -0.04 1.49 1.44 2rhpA1 ILE 716 HG13 0.12 -0.03 -0.47 -0.04 1.21 0.79 2rhpA1 ILE 716 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 2rhpA1 ILE 716 HD13 0.11 0.04 -0.06 -0.04 0.88 0.93 2rhpA1 LYS 717 H 0.07 0.04 -0.07 -0.55 8.42 7.91 2rhpA1 LYS 717 HA 0.08 0.05 -0.27 -0.75 4.32 3.43 2rhpA1 LYS 717 HB2 0.03 -0.22 -0.01 -0.04 1.87 1.63 2rhpA1 LYS 717 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 2rhpA1 LYS 717 HG2 0.00 0.22 -0.36 -0.04 1.46 1.28 2rhpA1 LYS 717 HG3 0.01 0.34 -0.19 -0.04 1.46 1.59 2rhpA1 LYS 717 HD2 0.01 -0.15 0.05 -0.04 1.69 1.56 2rhpA1 LYS 717 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 2rhpA1 LYS 717 HE2 -0.01 0.03 0.02 -0.04 2.99 3.00 2rhpA1 LYS 717 HE3 0.00 0.17 0.14 -0.04 2.99 3.26 2rhpA1 ASP 718 H 0.09 0.85 0.11 -0.55 8.40 8.90 2rhpA1 ASP 718 HA -0.00 -0.05 0.37 -0.75 4.63 4.20 2rhpA1 ASP 718 HB2 0.11 0.19 -0.31 -0.04 2.71 2.66 2rhpA1 ASP 718 HB3 -0.00 -0.08 -0.10 -0.04 2.70 2.47 2rhpA1 ASN 719 H -0.17 0.10 0.12 -0.55 8.53 8.04 2rhpA1 ASN 719 HA -0.06 0.26 0.61 -0.75 4.76 4.81 2rhpA1 ASN 719 HB2 -0.07 0.07 0.06 -0.04 2.88 2.89 2rhpA1 ASN 719 HB3 -0.12 0.10 0.05 -0.04 2.79 2.78 2rhpA1 ASN 719 HD21 -0.22 0.11 -0.12 -0.04 7.03 6.76 2rhpA1 ASN 719 HD22 -0.19 0.05 -0.06 -0.04 7.74 7.50 2rhpA1 CYS 720 H -0.08 0.09 -0.45 -0.55 8.50 7.51 2rhpA1 CYS 720 HA -0.03 0.18 0.46 -0.75 4.58 4.43 2rhpA1 CYS 720 HB2 -0.06 0.04 0.08 -0.04 2.97 2.99 2rhpA1 CYS 720 HB3 -0.05 -0.03 0.04 -0.04 2.97 2.90 2rhpA1 PRO 721 HA -0.13 0.05 0.16 -0.51 4.44 4.01 2rhpA1 PRO 721 HB2 -0.44 0.02 -0.05 -0.04 2.28 1.77 2rhpA1 PRO 721 HB3 -0.21 0.01 0.05 -0.04 2.02 1.83 2rhpA1 PRO 721 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 2rhpA1 PRO 721 HG3 -0.05 0.22 0.02 -0.04 2.03 2.18 2rhpA1 PRO 721 HD2 0.00 0.07 0.02 -0.04 3.68 3.74 2rhpA1 PRO 721 HD3 -0.03 0.24 -0.28 -0.04 3.65 3.53 2rhpA1 HIS 722 H -0.01 0.06 -0.40 -0.55 8.41 7.51 2rhpA1 HIS 722 HA -0.07 0.18 0.72 -0.75 4.63 4.71 2rhpA1 HIS 722 HB2 -0.05 -0.00 -0.05 -0.04 3.26 3.11 2rhpA1 HIS 722 HB3 -0.03 0.06 0.05 -0.04 3.20 3.24 2rhpA1 HIS 722 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 2rhpA1 HIS 722 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 2rhpA1 LEU 723 H -0.09 0.22 -0.27 -0.55 8.37 7.68 2rhpA1 LEU 723 HA -0.50 0.26 0.84 -0.75 4.35 4.19 2rhpA1 LEU 723 HB2 -0.11 0.01 -0.17 -0.04 1.64 1.34 2rhpA1 LEU 723 HB3 -0.10 -0.11 -0.07 -0.04 1.64 1.32 2rhpA1 LEU 723 HG -0.25 0.11 -0.40 -0.04 1.64 1.06 2rhpA1 LEU 723 HD13 -0.54 0.01 -0.03 -0.04 0.93 0.33 2rhpA1 LEU 723 HD23 -0.01 -0.05 -0.23 -0.04 0.89 0.55 2rhpA1 PRO 724 HA -0.10 -0.04 0.30 -0.51 4.44 4.10 2rhpA1 PRO 724 HB2 -0.05 -0.04 0.01 -0.04 2.28 2.15 2rhpA1 PRO 724 HB3 -0.06 0.06 -0.04 -0.04 2.02 1.95 2rhpA1 PRO 724 HG2 -0.40 0.05 -0.05 -0.04 2.03 1.59 2rhpA1 PRO 724 HG3 -0.33 0.23 0.01 -0.04 2.03 1.90 2rhpA1 PRO 724 HD2 -1.11 0.07 0.09 -0.04 3.68 2.69 2rhpA1 PRO 724 HD3 -1.27 0.24 0.09 -0.04 3.65 2.67 2rhpA1 ASN 725 H 0.01 0.17 0.03 -0.55 8.53 8.20 2rhpA1 ASN 725 HA 0.08 0.08 0.45 -0.75 4.76 4.61 2rhpA1 ASN 725 HB2 0.00 -0.16 0.13 -0.04 2.88 2.81 2rhpA1 ASN 725 HB3 0.03 0.21 -0.11 -0.04 2.79 2.88 2rhpA1 ASN 725 HD21 -0.11 -0.01 -0.09 -0.04 7.03 6.78 2rhpA1 ASN 725 HD22 -0.06 -0.10 -0.02 -0.04 7.74 7.51 2rhpA1 SER 726 H 0.15 0.20 0.05 -0.55 8.46 8.31 2rhpA1 SER 726 HA 0.35 0.20 0.31 -0.75 4.49 4.60 2rhpA1 SER 726 HB2 0.50 0.16 0.19 -0.04 3.95 4.75 2rhpA1 SER 726 HB3 0.24 0.05 0.19 -0.04 3.93 4.37 2rhpA1 GLY 727 H 0.01 -0.05 -0.42 -0.55 8.43 7.43 2rhpA1 GLY 727 HA2 -0.54 0.22 0.78 -0.51 4.01 3.96 2rhpA1 GLY 727 HA3 -0.06 -0.18 0.34 -0.51 4.01 3.60 2rhpA1 GLN 728 H -0.19 0.38 -0.10 -0.55 8.47 8.01 2rhpA1 GLN 728 HA -0.31 0.01 0.29 -0.75 4.36 3.60 2rhpA1 GLN 728 HB2 -0.71 0.23 -0.19 -0.04 2.15 1.44 2rhpA1 GLN 728 HB3 -0.63 -0.03 0.15 -0.04 2.02 1.47 2rhpA1 GLN 728 HG2 -1.25 0.06 -0.13 -0.04 2.40 1.04 2rhpA1 GLN 728 HG3 -3.00 0.04 -0.10 -0.04 2.39 -0.71 2rhpA1 GLN 728 HE21 -0.22 -0.31 0.05 -0.04 6.97 6.45 2rhpA1 GLN 728 HE22 -0.32 0.32 0.08 -0.04 7.69 7.73 2rhpA1 GLU 729 H -0.09 -0.10 -0.48 -0.55 8.60 7.38 2rhpA1 GLU 729 HA -0.04 0.14 0.39 -0.75 4.29 4.02 2rhpA1 GLU 729 HB2 0.00 -0.10 0.10 -0.04 2.09 2.06 2rhpA1 GLU 729 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 2rhpA1 GLU 729 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 2rhpA1 GLU 729 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 2rhpA1 ASP 730 H -0.03 0.30 0.12 -0.55 8.40 8.25 2rhpA1 ASP 730 HA 0.02 -0.05 0.68 -0.75 4.63 4.51 2rhpA1 ASP 730 HB2 -0.06 0.06 -0.17 -0.04 2.71 2.49 2rhpA1 ASP 730 HB3 -0.06 0.12 0.12 -0.04 2.70 2.83 2rhpA1 PHE 731 H 0.18 0.14 0.05 -0.55 8.34 8.15 2rhpA1 PHE 731 HA -0.01 0.10 0.27 -0.75 4.62 4.23 2rhpA1 PHE 731 HB2 0.00 -0.06 0.12 -0.04 3.15 3.17 2rhpA1 PHE 731 HB3 0.01 0.16 0.22 -0.04 3.06 3.41 2rhpA1 PHE 731 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 2rhpA1 PHE 731 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.25 2rhpA1 PHE 731 HZ 0.03 -0.02 0.02 -0.04 7.32 7.31 2rhpA1 ASP 732 H 0.14 0.10 -0.01 -0.55 8.40 8.09 2rhpA1 ASP 732 HA -0.15 0.18 0.48 -0.75 4.63 4.39 2rhpA1 ASP 732 HB2 0.06 0.07 -0.07 -0.04 2.71 2.73 2rhpA1 ASP 732 HB3 0.18 0.06 -0.10 -0.04 2.70 2.80 2rhpA1 LYS 733 H -0.04 0.05 -0.61 -0.55 8.42 7.27 2rhpA1 LYS 733 HA -0.05 0.05 0.23 -0.75 4.32 3.78 2rhpA1 LYS 733 HB2 -0.09 0.25 -0.38 -0.04 1.87 1.62 2rhpA1 LYS 733 HB3 -0.06 -0.05 0.18 -0.04 1.79 1.81 2rhpA1 LYS 733 HG2 -0.15 0.19 -0.13 -0.04 1.46 1.33 2rhpA1 LYS 733 HG3 -0.11 -0.02 -0.05 -0.04 1.46 1.24 2rhpA1 LYS 733 HD2 -0.06 -0.04 0.04 -0.04 1.69 1.59 2rhpA1 LYS 733 HD3 -0.07 -0.02 0.07 -0.04 1.68 1.63 2rhpA1 LYS 733 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 2rhpA1 LYS 733 HE3 -0.06 -0.03 0.03 -0.04 2.99 2.88 2rhpA1 ASP 734 H -0.01 0.02 -0.41 -0.55 8.40 7.46 2rhpA1 ASP 734 HA -0.02 0.26 0.66 -0.75 4.63 4.78 2rhpA1 ASP 734 HB2 0.00 0.02 0.15 -0.04 2.71 2.85 2rhpA1 ASP 734 HB3 0.00 0.09 -0.03 -0.04 2.70 2.72 2rhpA1 GLY 735 H -0.03 0.09 -0.68 -0.55 8.43 7.26 2rhpA1 GLY 735 HA2 -0.04 0.03 0.21 -0.51 4.01 3.69 2rhpA1 GLY 735 HA3 -0.02 0.11 0.23 -0.51 4.01 3.82 2rhpA1 ILE 736 H -0.01 0.10 -1.09 -0.55 8.25 6.70 2rhpA1 ILE 736 HA -0.02 0.30 0.85 -0.75 4.18 4.55 2rhpA1 ILE 736 HB 0.00 -0.13 0.03 -0.04 1.89 1.75 2rhpA1 ILE 736 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.49 2rhpA1 ILE 736 HG13 -0.01 0.17 -0.03 -0.04 1.21 1.30 2rhpA1 ILE 736 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.73 2rhpA1 ILE 736 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 2rhpA1 GLY 737 H -0.04 0.49 -0.02 -0.55 8.43 8.31 2rhpA1 GLY 737 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 2rhpA1 GLY 737 HA3 -0.06 0.01 0.13 -0.51 4.01 3.58 2rhpA1 ASP 738 H -0.00 0.68 0.32 -0.55 8.40 8.85 2rhpA1 ASP 738 HA 0.03 0.03 0.33 -0.75 4.63 4.26 2rhpA1 ASP 738 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 2rhpA1 ASP 738 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 2rhpA1 ALA 739 H 0.01 0.08 -0.22 -0.55 8.40 7.72 2rhpA1 ALA 739 HA 0.06 0.08 0.23 -0.75 4.34 3.96 2rhpA1 ALA 739 HB3 0.06 0.00 -0.04 -0.04 1.41 1.39 2rhpA1 CYS 740 H 0.00 0.22 -0.48 -0.55 8.50 7.70 2rhpA1 CYS 740 HA 0.01 0.23 0.80 -0.75 4.58 4.87 2rhpA1 CYS 740 HB2 -0.00 -0.01 0.10 -0.04 2.97 3.01 2rhpA1 CYS 740 HB3 -0.01 -0.02 -0.13 -0.04 2.97 2.76 2rhpA1 ASP 741 H 0.01 0.36 -0.27 -0.55 8.40 7.95 2rhpA1 ASP 741 HA 0.01 0.04 0.61 -0.75 4.63 4.54 2rhpA1 ASP 741 HB2 0.01 0.37 -0.29 -0.04 2.71 2.76 2rhpA1 ASP 741 HB3 0.02 -0.07 -0.07 -0.04 2.70 2.55 2rhpA1 ASP 742 H 0.01 0.20 0.12 -0.55 8.40 8.17 2rhpA1 ASP 742 HA 0.01 0.14 0.45 -0.75 4.63 4.48 2rhpA1 ASP 742 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2rhpA1 ASP 742 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 2rhpA1 ASP 743 H 0.01 0.15 -0.33 -0.55 8.40 7.68 2rhpA1 ASP 743 HA 0.00 0.12 0.71 -0.75 4.63 4.71 2rhpA1 ASP 743 HB2 -0.00 0.12 -0.27 -0.04 2.71 2.52 2rhpA1 ASP 743 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 2rhpA1 ASP 744 H 0.01 0.28 0.04 -0.55 8.40 8.19 2rhpA1 ASP 744 HA 0.06 0.06 0.18 -0.75 4.63 4.17 2rhpA1 ASP 744 HB2 -0.01 0.16 0.04 -0.04 2.71 2.86 2rhpA1 ASP 744 HB3 0.04 -0.09 0.14 -0.04 2.70 2.75 2rhpA1 ASP 745 H 0.06 -0.14 -0.60 -0.55 8.40 7.18 2rhpA1 ASP 745 HA 0.29 0.20 0.78 -0.75 4.63 5.14 2rhpA1 ASP 745 HB2 0.24 -0.03 -0.13 -0.04 2.71 2.74 2rhpA1 ASP 745 HB3 0.13 0.14 -0.22 -0.04 2.70 2.71 2rhpA1 ASN 746 H 0.07 0.20 -0.07 -0.55 8.53 8.18 2rhpA1 ASN 746 HA 0.05 -0.03 0.31 -0.75 4.76 4.33 2rhpA1 ASN 746 HB2 0.12 0.17 -0.20 -0.04 2.88 2.93 2rhpA1 ASN 746 HB3 0.09 0.02 0.20 -0.04 2.79 3.06 2rhpA1 ASN 746 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 2rhpA1 ASN 746 HD22 0.04 0.11 -0.09 -0.04 7.74 7.76 2rhpA1 ASP 747 H -0.04 0.01 -0.37 -0.55 8.40 7.45 2rhpA1 ASP 747 HA -0.22 0.29 0.82 -0.75 4.63 4.76 2rhpA1 ASP 747 HB2 -1.07 -0.02 0.11 -0.04 2.71 1.70 2rhpA1 ASP 747 HB3 -0.72 0.10 -0.03 -0.04 2.70 2.01 2rhpA1 GLY 748 H -0.03 -0.02 -0.31 -0.55 8.43 7.53 2rhpA1 GLY 748 HA2 -0.01 0.02 0.20 -0.51 4.01 3.70 2rhpA1 GLY 748 HA3 -0.03 0.19 0.33 -0.51 4.01 3.99 2rhpA1 VAL 749 H -0.09 0.02 -0.68 -0.55 8.24 6.94 2rhpA1 VAL 749 HA -0.04 0.20 0.82 -0.75 4.13 4.35 2rhpA1 VAL 749 HB -0.08 -0.10 -0.01 -0.04 2.12 1.90 2rhpA1 VAL 749 HG13 -0.04 0.04 -0.24 -0.04 0.97 0.68 2rhpA1 VAL 749 HG23 -0.09 0.05 -0.09 -0.04 0.95 0.78 2rhpA1 THR 750 H -0.02 0.25 0.06 -0.55 8.28 8.02 2rhpA1 THR 750 HA -0.01 0.13 0.42 -0.75 4.39 4.17 2rhpA1 THR 750 HB -0.01 0.02 0.17 -0.04 4.32 4.46 2rhpA1 THR 750 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.10 2rhpA1 ASP 751 H -0.01 0.60 0.38 -0.55 8.40 8.82 2rhpA1 ASP 751 HA -0.02 0.08 0.13 -0.75 4.63 4.06 2rhpA1 ASP 751 HB2 -0.02 0.02 0.21 -0.04 2.71 2.88 2rhpA1 ASP 751 HB3 -0.01 -0.20 0.19 -0.04 2.70 2.63 2rhpA1 GLU 752 H -0.01 0.05 -0.45 -0.55 8.60 7.65 2rhpA1 GLU 752 HA -0.00 0.19 0.79 -0.75 4.29 4.52 2rhpA1 GLU 752 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 2rhpA1 GLU 752 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 2rhpA1 GLU 752 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2rhpA1 GLU 752 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2rhpA1 LYS 753 H -0.01 0.47 0.02 -0.55 8.42 8.34 2rhpA1 LYS 753 HA -0.01 0.19 0.74 -0.75 4.32 4.49 2rhpA1 LYS 753 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 2rhpA1 LYS 753 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 2rhpA1 LYS 753 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2rhpA1 LYS 753 HG3 -0.01 -0.11 -0.17 -0.04 1.46 1.14 2rhpA1 LYS 753 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 2rhpA1 LYS 753 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 2rhpA1 LYS 753 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 2rhpA1 LYS 753 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2rhpA1 ASP 754 H -0.02 0.08 -0.33 -0.55 8.40 7.58 2rhpA1 ASP 754 HA -0.04 0.06 0.47 -0.75 4.63 4.38 2rhpA1 ASP 754 HB2 -0.04 0.21 -0.21 -0.04 2.71 2.63 2rhpA1 ASP 754 HB3 -0.04 -0.00 0.00 -0.04 2.70 2.62 2rhpA1 ASN 755 H -0.03 0.17 0.09 -0.55 8.53 8.22 2rhpA1 ASN 755 HA -0.02 0.31 0.54 -0.75 4.76 4.83 2rhpA1 ASN 755 HB2 -0.02 -0.16 -0.19 -0.04 2.88 2.47 2rhpA1 ASN 755 HB3 -0.01 0.14 -0.07 -0.04 2.79 2.81 2rhpA1 ASN 755 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.96 2rhpA1 ASN 755 HD22 -0.01 0.08 -0.06 -0.04 7.74 7.71 2rhpA1 CYS 756 H -0.04 0.06 -0.60 -0.55 8.50 7.37 2rhpA1 CYS 756 HA -0.05 0.21 0.40 -0.75 4.58 4.39 2rhpA1 CYS 756 HB2 -0.04 -0.02 -0.07 -0.04 2.97 2.80 2rhpA1 CYS 756 HB3 -0.04 0.02 -0.01 -0.04 2.97 2.90 2rhpA1 GLN 757 H -0.05 0.32 -0.13 -0.55 8.47 8.06 2rhpA1 GLN 757 HA -0.05 -0.02 0.26 -0.75 4.36 3.80 2rhpA1 GLN 757 HB2 -0.07 -0.01 0.06 -0.04 2.15 2.09 2rhpA1 GLN 757 HB3 -0.06 -0.06 -0.00 -0.04 2.02 1.86 2rhpA1 GLN 757 HG2 -0.03 0.05 0.16 -0.04 2.40 2.54 2rhpA1 GLN 757 HG3 -0.03 0.06 0.08 -0.04 2.39 2.45 2rhpA1 GLN 757 HE21 -0.01 -0.12 0.01 -0.04 6.97 6.80 2rhpA1 GLN 757 HE22 -0.01 0.21 0.17 -0.04 7.69 8.02 2rhpA1 LEU 758 H -0.16 0.11 -0.41 -0.55 8.37 7.36 2rhpA1 LEU 758 HA -0.49 0.15 0.63 -0.75 4.35 3.89 2rhpA1 LEU 758 HB2 -0.33 0.04 0.04 -0.04 1.64 1.35 2rhpA1 LEU 758 HB3 -0.98 0.02 0.16 -0.04 1.64 0.79 2rhpA1 LEU 758 HG -0.17 -0.02 -0.09 -0.04 1.64 1.32 2rhpA1 LEU 758 HD13 -0.15 0.01 0.00 -0.04 0.93 0.75 2rhpA1 LEU 758 HD23 -0.19 0.00 -0.20 -0.04 0.89 0.46 2rhpA1 LEU 759 H -0.10 0.63 -0.37 -0.55 8.37 7.98 2rhpA1 LEU 759 HA 0.12 0.08 0.41 -0.75 4.35 4.21 2rhpA1 LEU 759 HB2 -0.04 -0.02 -0.36 -0.04 1.64 1.17 2rhpA1 LEU 759 HB3 0.01 -0.08 -0.23 -0.04 1.64 1.31 2rhpA1 LEU 759 HG 0.13 -0.08 0.05 -0.04 1.64 1.70 2rhpA1 LEU 759 HD13 0.11 0.02 0.09 -0.04 0.93 1.11 2rhpA1 LEU 759 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.68 2rhpA1 PHE 760 H 0.29 0.18 0.07 -0.55 8.34 8.33 2rhpA1 PHE 760 HA 0.04 -0.01 0.47 -0.75 4.62 4.37 2rhpA1 PHE 760 HB2 0.08 0.07 0.11 -0.04 3.15 3.36 2rhpA1 PHE 760 HB3 0.05 0.00 0.16 -0.04 3.06 3.23 2rhpA1 PHE 760 HD2 0.03 0.07 -0.15 -0.04 7.28 7.19 2rhpA1 PHE 760 HE2 0.02 0.07 0.01 -0.04 7.38 7.44 2rhpA1 PHE 760 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 2rhpA1 ASN 761 H -0.33 0.13 0.06 -0.55 8.53 7.85 2rhpA1 ASN 761 HA 0.02 0.11 0.46 -0.75 4.76 4.60 2rhpA1 ASN 761 HB2 -0.00 -0.17 0.10 -0.04 2.88 2.77 2rhpA1 ASN 761 HB3 0.03 0.22 -0.17 -0.04 2.79 2.82 2rhpA1 ASN 761 HD21 -0.03 -0.04 -0.13 -0.04 7.03 6.79 2rhpA1 ASN 761 HD22 -0.02 -0.11 -0.04 -0.04 7.74 7.53 2rhpA1 PRO 762 HA -0.17 0.10 0.28 -0.51 4.44 4.15 2rhpA1 PRO 762 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.21 2rhpA1 PRO 762 HB3 -0.15 0.17 0.13 -0.04 2.02 2.13 2rhpA1 PRO 762 HG2 0.07 0.07 0.07 -0.04 2.03 2.19 2rhpA1 PRO 762 HG3 -0.59 0.07 0.11 -0.04 2.03 1.58 2rhpA1 PRO 762 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 2rhpA1 PRO 762 HD3 -0.18 0.15 0.05 -0.04 3.65 3.64 2rhpA1 ARG 763 H -0.02 0.05 -0.21 -0.55 8.46 7.73 2rhpA1 ARG 763 HA -0.01 0.17 0.45 -0.75 4.34 4.20 2rhpA1 ARG 763 HB2 0.02 -0.08 0.03 -0.04 1.90 1.83 2rhpA1 ARG 763 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 2rhpA1 ARG 763 HG2 0.01 0.05 -0.02 -0.04 1.67 1.68 2rhpA1 ARG 763 HG3 0.03 -0.01 0.00 -0.04 1.67 1.65 2rhpA1 ARG 763 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2rhpA1 ARG 763 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 2rhpA1 GLN 764 H -0.03 0.17 -0.33 -0.55 8.47 7.73 2rhpA1 GLN 764 HA -0.02 -0.01 0.23 -0.75 4.36 3.80 2rhpA1 GLN 764 HB2 -0.01 0.25 0.06 -0.04 2.15 2.40 2rhpA1 GLN 764 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 2rhpA1 GLN 764 HG2 -0.04 0.12 -0.34 -0.04 2.40 2.10 2rhpA1 GLN 764 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.28 2rhpA1 GLN 764 HE21 -0.06 -0.18 -0.01 -0.04 6.97 6.68 2rhpA1 GLN 764 HE22 -0.07 0.33 0.07 -0.04 7.69 7.98 2rhpA1 ALA 765 H 0.01 -0.01 -0.10 -0.55 8.40 7.75 2rhpA1 ALA 765 HA 0.03 0.16 0.38 -0.75 4.34 4.15 2rhpA1 ALA 765 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2rhpA1 ASP 766 H 0.03 0.28 0.12 -0.55 8.40 8.28 2rhpA1 ASP 766 HA 0.04 0.05 0.86 -0.75 4.63 4.82 2rhpA1 ASP 766 HB2 0.01 -0.04 -0.29 -0.04 2.71 2.35 2rhpA1 ASP 766 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 2rhpA1 TYR 767 H 0.16 0.10 0.01 -0.55 8.29 8.01 2rhpA1 TYR 767 HA 0.05 0.00 0.35 -0.75 4.56 4.21 2rhpA1 TYR 767 HB2 0.03 -0.04 0.16 -0.04 3.06 3.16 2rhpA1 TYR 767 HB3 0.04 0.08 0.31 -0.04 2.98 3.36 2rhpA1 TYR 767 HD2 0.17 -0.01 0.06 -0.04 7.15 7.32 2rhpA1 TYR 767 HE2 0.11 0.00 0.01 -0.04 6.85 6.93 2rhpA1 ASP 768 H 0.36 0.22 0.08 -0.55 8.40 8.51 2rhpA1 ASP 768 HA 0.02 0.06 0.55 -0.75 4.63 4.51 2rhpA1 ASP 768 HB2 0.15 -0.10 -0.15 -0.04 2.71 2.58 2rhpA1 ASP 768 HB3 0.20 0.13 -0.05 -0.04 2.70 2.94 2rhpA1 LYS 769 H 0.05 0.14 0.07 -0.55 8.42 8.12 2rhpA1 LYS 769 HA 0.03 0.19 0.48 -0.75 4.32 4.27 2rhpA1 LYS 769 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 2rhpA1 LYS 769 HB3 0.03 -0.01 0.23 -0.04 1.79 2.00 2rhpA1 LYS 769 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 2rhpA1 LYS 769 HG3 -0.01 0.22 -0.02 -0.04 1.46 1.60 2rhpA1 LYS 769 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 2rhpA1 LYS 769 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 2rhpA1 LYS 769 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 2rhpA1 LYS 769 HE3 -0.04 0.12 0.06 -0.04 2.99 3.09 2rhpA1 ASP 770 H 0.06 0.33 -0.67 -0.55 8.40 7.57 2rhpA1 ASP 770 HA 0.07 0.15 0.55 -0.75 4.63 4.65 2rhpA1 ASP 770 HB2 -0.46 -0.03 0.11 -0.04 2.71 2.29 2rhpA1 ASP 770 HB3 -0.20 -0.06 0.02 -0.04 2.70 2.43 2rhpA1 GLU 771 H 0.02 0.05 -0.60 -0.55 8.60 7.53 2rhpA1 GLU 771 HA 0.00 -0.00 0.17 -0.75 4.29 3.70 2rhpA1 GLU 771 HB2 -0.00 0.15 -0.22 -0.04 2.09 1.98 2rhpA1 GLU 771 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2rhpA1 GLU 771 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 2rhpA1 GLU 771 HG3 0.02 0.11 -0.20 -0.04 2.34 2.23 2rhpA1 VAL 772 H -0.02 0.05 -0.42 -0.55 8.24 7.31 2rhpA1 VAL 772 HA -0.02 0.35 0.74 -0.75 4.13 4.44 2rhpA1 VAL 772 HB -0.04 -0.12 0.02 -0.04 2.12 1.94 2rhpA1 VAL 772 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 2rhpA1 VAL 772 HG23 -0.04 0.06 -0.15 -0.04 0.95 0.78 2rhpA1 GLY 773 H -0.02 0.16 -0.17 -0.55 8.43 7.85 2rhpA1 GLY 773 HA2 -0.00 0.08 0.11 -0.51 4.01 3.69 2rhpA1 GLY 773 HA3 -0.01 -0.09 0.10 -0.51 4.01 3.50 2rhpA1 ASP 774 H 0.00 1.07 0.41 -0.55 8.40 9.33 2rhpA1 ASP 774 HA -0.05 0.09 0.41 -0.75 4.63 4.33 2rhpA1 ASP 774 HB2 -0.00 -0.08 0.16 -0.04 2.71 2.75 2rhpA1 ASP 774 HB3 -0.05 0.03 0.03 -0.04 2.70 2.67 2rhpA1 ARG 775 H -0.01 0.03 -0.14 -0.55 8.46 7.79 2rhpA1 ARG 775 HA -0.01 0.11 0.20 -0.75 4.34 3.89 2rhpA1 ARG 775 HB2 0.02 -0.10 0.08 -0.04 1.90 1.87 2rhpA1 ARG 775 HB3 0.02 0.03 -0.08 -0.04 1.80 1.73 2rhpA1 ARG 775 HG2 0.04 0.03 0.01 -0.04 1.67 1.71 2rhpA1 ARG 775 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 2rhpA1 ARG 775 HD2 0.09 0.17 0.07 -0.04 3.22 3.51 2rhpA1 ARG 775 HD3 0.06 -0.00 0.04 -0.04 3.22 3.28 2rhpA1 CYS 776 H -0.02 0.17 -0.49 -0.55 8.50 7.61 2rhpA1 CYS 776 HA -0.01 0.22 0.81 -0.75 4.58 4.85 2rhpA1 CYS 776 HB2 -0.03 -0.00 0.00 -0.04 2.97 2.90 2rhpA1 CYS 776 HB3 -0.02 -0.08 -0.20 -0.04 2.97 2.63 2rhpA1 ASP 777 H -0.04 0.26 -0.20 -0.55 8.40 7.87 2rhpA1 ASP 777 HA -0.03 -0.01 0.52 -0.75 4.63 4.35 2rhpA1 ASP 777 HB2 -0.04 0.50 0.03 -0.04 2.71 3.17 2rhpA1 ASP 777 HB3 -0.07 -0.04 0.13 -0.04 2.70 2.68 2rhpA1 ASN 778 H -0.02 0.14 0.15 -0.55 8.53 8.25 2rhpA1 ASN 778 HA -0.02 0.26 0.55 -0.75 4.76 4.79 2rhpA1 ASN 778 HB2 -0.00 0.01 0.00 -0.04 2.88 2.85 2rhpA1 ASN 778 HB3 -0.00 0.08 0.02 -0.04 2.79 2.85 2rhpA1 ASN 778 HD21 0.01 0.09 -0.33 -0.04 7.03 6.76 2rhpA1 ASN 778 HD22 0.01 -0.03 -0.26 -0.04 7.74 7.42 2rhpA1 CYS 779 H -0.03 0.12 -0.28 -0.55 8.50 7.77 2rhpA1 CYS 779 HA -0.01 0.22 0.60 -0.75 4.58 4.63 2rhpA1 CYS 779 HB2 0.01 0.03 0.08 -0.04 2.97 3.05 2rhpA1 CYS 779 HB3 0.03 -0.12 0.10 -0.04 2.97 2.95 2rhpA1 PRO 780 HA -0.14 0.10 0.22 -0.51 4.44 4.11 2rhpA1 PRO 780 HB2 -0.90 -0.04 -0.01 -0.04 2.28 1.29 2rhpA1 PRO 780 HB3 -0.32 0.04 0.15 -0.04 2.02 1.85 2rhpA1 PRO 780 HG2 -0.23 -0.00 0.04 -0.04 2.03 1.80 2rhpA1 PRO 780 HG3 -0.14 0.42 0.08 -0.04 2.03 2.35 2rhpA1 PRO 780 HD2 -0.13 0.02 0.07 -0.04 3.68 3.60 2rhpA1 PRO 780 HD3 -0.07 0.27 -0.29 -0.04 3.65 3.52 2rhpA1 TYR 781 H -0.04 0.01 -0.44 -0.55 8.29 7.27 2rhpA1 TYR 781 HA 0.09 0.13 0.84 -0.75 4.56 4.86 2rhpA1 TYR 781 HB2 -0.02 0.01 0.00 -0.04 3.06 3.00 2rhpA1 TYR 781 HB3 -0.00 0.00 0.05 -0.04 2.98 2.98 2rhpA1 TYR 781 HD2 -0.52 0.01 -0.01 -0.04 7.15 6.58 2rhpA1 TYR 781 HE2 -0.53 0.00 -0.03 -0.04 6.85 6.26 2rhpA1 VAL 782 H 0.10 0.12 -0.12 -0.55 8.24 7.79 2rhpA1 VAL 782 HA 0.15 0.20 0.93 -0.75 4.13 4.65 2rhpA1 VAL 782 HB 0.07 -0.02 -0.10 -0.04 2.12 2.03 2rhpA1 VAL 782 HG13 0.09 0.03 0.03 -0.04 0.97 1.08 2rhpA1 VAL 782 HG23 0.10 -0.00 -0.13 -0.04 0.95 0.87 2rhpA1 HIS 783 H 0.19 0.14 0.12 -0.55 8.41 8.30 2rhpA1 HIS 783 HA 0.04 0.04 0.52 -0.75 4.63 4.48 2rhpA1 HIS 783 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 2rhpA1 HIS 783 HB3 0.04 0.01 0.15 -0.04 3.20 3.36 2rhpA1 HIS 783 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.80 2rhpA1 HIS 783 HE1 0.02 0.08 -0.02 -0.04 7.75 7.78 2rhpA1 ASN 784 H -0.28 0.16 0.06 -0.55 8.53 7.92 2rhpA1 ASN 784 HA -0.09 0.10 0.49 -0.75 4.76 4.51 2rhpA1 ASN 784 HB2 -0.01 -0.15 0.12 -0.04 2.88 2.80 2rhpA1 ASN 784 HB3 0.01 0.17 -0.13 -0.04 2.79 2.81 2rhpA1 ASN 784 HD21 -0.01 -0.14 -0.02 -0.04 7.03 6.82 2rhpA1 ASN 784 HD22 0.00 -0.07 -0.05 -0.04 7.74 7.58 2rhpA1 PRO 785 HA -0.10 0.17 0.26 -0.51 4.44 4.26 2rhpA1 PRO 785 HB2 -0.04 0.01 0.00 -0.04 2.28 2.21 2rhpA1 PRO 785 HB3 -0.07 0.23 0.12 -0.04 2.02 2.26 2rhpA1 PRO 785 HG2 -0.06 0.05 0.07 -0.04 2.03 2.05 2rhpA1 PRO 785 HG3 -0.37 0.05 0.13 -0.04 2.03 1.80 2rhpA1 PRO 785 HD2 -0.10 0.09 0.13 -0.04 3.68 3.76 2rhpA1 PRO 785 HD3 -0.65 0.07 0.06 -0.04 3.65 3.09 2rhpA1 ALA 786 H -0.03 0.04 -0.23 -0.55 8.40 7.64 2rhpA1 ALA 786 HA 0.00 0.19 0.57 -0.75 4.34 4.35 2rhpA1 ALA 786 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 2rhpA1 GLN 787 H -0.02 0.35 -0.35 -0.55 8.47 7.90 2rhpA1 GLN 787 HA -0.00 -0.03 0.27 -0.75 4.36 3.84 2rhpA1 GLN 787 HB2 -0.00 0.14 -0.24 -0.04 2.15 2.02 2rhpA1 GLN 787 HB3 -0.00 -0.07 0.16 -0.04 2.02 2.06 2rhpA1 GLN 787 HG2 -0.03 0.14 -0.10 -0.04 2.40 2.37 2rhpA1 GLN 787 HG3 -0.02 0.05 -0.07 -0.04 2.39 2.31 2rhpA1 GLN 787 HE21 -0.03 -0.21 0.03 -0.04 6.97 6.72 2rhpA1 GLN 787 HE22 -0.04 0.37 0.06 -0.04 7.69 8.03 2rhpA1 ILE 788 H 0.03 -0.06 -0.38 -0.55 8.25 7.29 2rhpA1 ILE 788 HA 0.03 0.18 0.40 -0.75 4.18 4.04 2rhpA1 ILE 788 HB 0.06 -0.09 0.06 -0.04 1.89 1.88 2rhpA1 ILE 788 HG12 0.04 0.09 -0.01 -0.04 1.49 1.57 2rhpA1 ILE 788 HG13 0.03 0.02 -0.15 -0.04 1.21 1.08 2rhpA1 ILE 788 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 2rhpA1 ILE 788 HD13 0.04 0.00 -0.01 -0.04 0.88 0.88 2rhpA1 ASP 789 H 0.04 0.30 0.05 -0.55 8.40 8.24 2rhpA1 ASP 789 HA 0.03 0.00 0.84 -0.75 4.63 4.75 2rhpA1 ASP 789 HB2 0.02 0.09 -0.29 -0.04 2.71 2.49 2rhpA1 ASP 789 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 2rhpA1 THR 790 H 0.06 0.12 0.05 -0.55 8.28 7.96 2rhpA1 THR 790 HA 0.07 0.06 0.37 -0.75 4.39 4.14 2rhpA1 THR 790 HB 0.04 0.23 0.10 -0.04 4.32 4.65 2rhpA1 THR 790 HG23 0.10 0.01 -0.04 -0.04 1.22 1.25 2rhpA1 ASP 791 H 0.03 0.19 -0.06 -0.55 8.40 8.01 2rhpA1 ASP 791 HA 0.02 0.19 0.47 -0.75 4.63 4.56 2rhpA1 ASP 791 HB2 0.03 0.03 0.04 -0.04 2.71 2.76 2rhpA1 ASP 791 HB3 0.04 -0.02 -0.06 -0.04 2.70 2.62 2rhpA1 ASN 792 H 0.03 0.36 -0.59 -0.55 8.53 7.79 2rhpA1 ASN 792 HA 0.02 -0.04 0.31 -0.75 4.76 4.30 2rhpA1 ASN 792 HB2 0.01 0.09 -0.27 -0.04 2.88 2.68 2rhpA1 ASN 792 HB3 0.02 -0.06 0.18 -0.04 2.79 2.90 2rhpA1 ASN 792 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2rhpA1 ASN 792 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.66 2rhpA1 ASN 793 H 0.02 0.03 -0.25 -0.55 8.53 7.79 2rhpA1 ASN 793 HA 0.01 0.29 0.95 -0.75 4.76 5.26 2rhpA1 ASN 793 HB2 0.01 0.01 0.15 -0.04 2.88 3.02 2rhpA1 ASN 793 HB3 0.01 0.15 -0.08 -0.04 2.79 2.84 2rhpA1 ASN 793 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.97 2rhpA1 ASN 793 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 2rhpA1 GLY 794 H 0.01 0.12 -0.26 -0.55 8.43 7.76 2rhpA1 GLY 794 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2rhpA1 GLY 794 HA3 0.01 0.15 0.47 -0.51 4.01 4.13 2rhpA1 GLU 795 H 0.01 0.02 -0.77 -0.55 8.60 7.32 2rhpA1 GLU 795 HA 0.01 0.35 0.92 -0.75 4.29 4.81 2rhpA1 GLU 795 HB2 0.01 0.05 -0.02 -0.04 2.09 2.10 2rhpA1 GLU 795 HB3 0.02 -0.07 0.01 -0.04 1.99 1.90 2rhpA1 GLU 795 HG2 0.02 -0.10 -0.34 -0.04 2.34 1.88 2rhpA1 GLU 795 HG3 0.02 0.09 -0.15 -0.04 2.34 2.26 2rhpA1 GLY 796 H 0.01 0.38 -0.07 -0.55 8.43 8.20 2rhpA1 GLY 796 HA2 0.02 0.07 0.22 -0.51 4.01 3.81 2rhpA1 GLY 796 HA3 0.01 -0.04 0.07 -0.51 4.01 3.54 2rhpA1 ASP 797 H 0.03 0.73 0.41 -0.55 8.40 9.03 2rhpA1 ASP 797 HA 0.01 -0.01 0.29 -0.75 4.63 4.17 2rhpA1 ASP 797 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 2rhpA1 ASP 797 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 2rhpA1 ALA 798 H 0.03 0.05 -0.30 -0.55 8.40 7.64 2rhpA1 ALA 798 HA 0.04 0.03 0.32 -0.75 4.34 3.98 2rhpA1 ALA 798 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 2rhpA1 CYS 799 H 0.03 0.18 -0.22 -0.55 8.50 7.95 2rhpA1 CYS 799 HA 0.04 0.11 0.49 -0.75 4.58 4.47 2rhpA1 CYS 799 HB2 0.05 -0.01 0.16 -0.04 2.97 3.13 2rhpA1 CYS 799 HB3 0.06 -0.10 0.04 -0.04 2.97 2.92 2rhpA1 SER 800 H 0.02 0.62 -0.28 -0.55 8.46 8.27 2rhpA1 SER 800 HA 0.03 0.10 0.83 -0.75 4.49 4.69 2rhpA1 SER 800 HB2 0.02 0.11 -0.29 -0.04 3.95 3.75 2rhpA1 SER 800 HB3 0.01 0.16 -0.15 -0.04 3.93 3.91 2rhpA1 VAL 801 H 0.05 0.21 0.10 -0.55 8.24 8.06 2rhpA1 VAL 801 HA 0.05 0.18 0.71 -0.75 4.13 4.32 2rhpA1 VAL 801 HB 0.10 -0.05 0.19 -0.04 2.12 2.32 2rhpA1 VAL 801 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 2rhpA1 VAL 801 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 2rhpA1 ASP 802 H 0.03 0.12 -0.37 -0.55 8.40 7.63 2rhpA1 ASP 802 HA -0.01 0.14 0.50 -0.75 4.63 4.50 2rhpA1 ASP 802 HB2 -0.00 0.12 -0.26 -0.04 2.71 2.53 2rhpA1 ASP 802 HB3 -0.01 0.04 0.06 -0.04 2.70 2.76 2rhpA1 ILE 803 H -0.06 0.25 -0.01 -0.55 8.25 7.88 2rhpA1 ILE 803 HA -0.02 0.11 0.30 -0.75 4.18 3.81 2rhpA1 ILE 803 HB -0.05 -0.12 0.10 -0.04 1.89 1.78 2rhpA1 ILE 803 HG12 -0.21 -0.03 0.05 -0.04 1.49 1.25 2rhpA1 ILE 803 HG13 -0.15 0.14 -0.16 -0.04 1.21 0.99 2rhpA1 ILE 803 HG23 -0.07 0.03 0.04 -0.04 0.93 0.88 2rhpA1 ILE 803 HD13 -0.65 -0.02 -0.15 -0.04 0.88 0.02 2rhpA1 ASP 804 H -0.06 0.09 -0.24 -0.55 8.40 7.64 2rhpA1 ASP 804 HA 0.02 0.22 0.77 -0.75 4.63 4.89 2rhpA1 ASP 804 HB2 0.04 -0.04 -0.19 -0.04 2.71 2.48 2rhpA1 ASP 804 HB3 -0.01 0.13 -0.25 -0.04 2.70 2.53 2rhpA1 GLY 805 H -0.02 0.22 -0.50 -0.55 8.43 7.59 2rhpA1 GLY 805 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 2rhpA1 GLY 805 HA3 0.05 0.12 0.23 -0.51 4.01 3.89 2rhpA1 ASP 806 H -0.14 0.05 -0.28 -0.55 8.40 7.49 2rhpA1 ASP 806 HA -0.35 0.30 0.88 -0.75 4.63 4.70 2rhpA1 ASP 806 HB2 -0.78 -0.06 0.04 -0.04 2.71 1.87 2rhpA1 ASP 806 HB3 -0.76 0.12 -0.12 -0.04 2.70 1.89 2rhpA1 ASP 807 H -0.17 0.06 -0.22 -0.55 8.40 7.53 2rhpA1 ASP 807 HA -0.26 0.01 0.26 -0.75 4.63 3.89 2rhpA1 ASP 807 HB2 -0.18 0.25 -0.25 -0.04 2.71 2.48 2rhpA1 ASP 807 HB3 -0.23 0.01 0.01 -0.04 2.70 2.44 2rhpA1 VAL 808 H -0.27 0.30 -0.79 -0.55 8.24 6.93 2rhpA1 VAL 808 HA -0.35 0.05 0.53 -0.75 4.13 3.60 2rhpA1 VAL 808 HB -0.17 -0.06 0.02 -0.04 2.12 1.87 2rhpA1 VAL 808 HG13 -0.07 0.03 -0.22 -0.04 0.97 0.67 2rhpA1 VAL 808 HG23 -0.15 0.05 0.03 -0.04 0.95 0.83 2rhpA1 PHE 809 H -0.46 0.12 0.20 -0.55 8.34 7.64 2rhpA1 PHE 809 HA -0.04 0.17 0.37 -0.75 4.62 4.36 2rhpA1 PHE 809 HB2 -0.03 -0.11 0.08 -0.04 3.15 3.05 2rhpA1 PHE 809 HB3 -0.03 0.03 0.22 -0.04 3.06 3.24 2rhpA1 PHE 809 HD2 -0.02 -0.03 0.05 -0.04 7.28 7.23 2rhpA1 PHE 809 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 2rhpA1 PHE 809 HZ -0.01 -0.01 0.03 -0.04 7.32 7.28 2rhpA1 ASN 810 H 0.12 0.53 0.30 -0.55 8.53 8.94 2rhpA1 ASN 810 HA -0.03 0.05 0.30 -0.75 4.76 4.33 2rhpA1 ASN 810 HB2 0.02 -0.03 0.22 -0.04 2.88 3.05 2rhpA1 ASN 810 HB3 -0.02 0.06 0.03 -0.04 2.79 2.82 2rhpA1 ASN 810 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.98 2rhpA1 ASN 810 HD22 -0.01 0.05 0.10 -0.04 7.74 7.84 2rhpA1 GLU 811 H 0.04 0.06 0.00 -0.55 8.60 8.15 2rhpA1 GLU 811 HA 0.01 0.15 0.40 -0.75 4.29 4.10 2rhpA1 GLU 811 HB2 0.01 0.05 -0.00 -0.04 2.09 2.11 2rhpA1 GLU 811 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2rhpA1 GLU 811 HG2 0.03 -0.14 0.11 -0.04 2.34 2.30 2rhpA1 GLU 811 HG3 0.01 0.02 -0.02 -0.04 2.34 2.32 2rhpA1 ARG 812 H 0.08 0.03 -0.36 -0.55 8.46 7.65 2rhpA1 ARG 812 HA 0.03 0.10 0.52 -0.75 4.34 4.24 2rhpA1 ARG 812 HB2 0.14 -0.10 0.04 -0.04 1.90 1.93 2rhpA1 ARG 812 HB3 0.04 -0.01 -0.10 -0.04 1.80 1.69 2rhpA1 ARG 812 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 2rhpA1 ARG 812 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.64 2rhpA1 ARG 812 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 2rhpA1 ARG 812 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 2rhpA1 ASP 813 H 0.01 0.36 -0.33 -0.55 8.40 7.89 2rhpA1 ASP 813 HA -0.04 -0.07 0.24 -0.75 4.63 4.02 2rhpA1 ASP 813 HB2 -0.05 0.27 -0.12 -0.04 2.71 2.77 2rhpA1 ASP 813 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.68 2rhpA1 ASN 814 H -0.02 0.12 0.17 -0.55 8.53 8.26 2rhpA1 ASN 814 HA 0.00 0.30 0.75 -0.75 4.76 5.06 2rhpA1 ASN 814 HB2 0.01 0.24 0.07 -0.04 2.88 3.15 2rhpA1 ASN 814 HB3 0.00 0.08 0.08 -0.04 2.79 2.91 2rhpA1 ASN 814 HD21 0.00 0.12 -0.33 -0.04 7.03 6.78 2rhpA1 ASN 814 HD22 0.00 -0.03 -0.21 -0.04 7.74 7.46 2rhpA1 CYS 815 H -0.02 0.04 -0.58 -0.55 8.50 7.40 2rhpA1 CYS 815 HA 0.04 0.17 0.38 -0.75 4.58 4.41 2rhpA1 CYS 815 HB2 -0.00 -0.00 -0.01 -0.04 2.97 2.92 2rhpA1 CYS 815 HB3 0.04 -0.02 0.15 -0.04 2.97 3.10 2rhpA1 PRO 816 HA -0.09 0.02 0.11 -0.51 4.44 3.97 2rhpA1 PRO 816 HB2 -0.32 -0.05 -0.03 -0.04 2.28 1.84 2rhpA1 PRO 816 HB3 -0.10 0.19 0.14 -0.04 2.02 2.21 2rhpA1 PRO 816 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 2rhpA1 PRO 816 HG3 -0.00 0.13 0.05 -0.04 2.03 2.17 2rhpA1 PRO 816 HD2 0.06 0.11 -0.04 -0.04 3.68 3.77 2rhpA1 PRO 816 HD3 0.01 0.52 -0.01 -0.04 3.65 4.12 2rhpA1 TYR 817 H 0.16 0.10 -0.43 -0.55 8.29 7.56 2rhpA1 TYR 817 HA 0.01 0.08 0.67 -0.75 4.56 4.57 2rhpA1 TYR 817 HB2 0.01 0.04 -0.03 -0.04 3.06 3.04 2rhpA1 TYR 817 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 2rhpA1 TYR 817 HD2 0.01 0.01 -0.02 -0.04 7.15 7.10 2rhpA1 TYR 817 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 2rhpA1 VAL 818 H 0.06 0.56 -0.15 -0.55 8.24 8.16 2rhpA1 VAL 818 HA 0.04 0.20 1.05 -0.75 4.13 4.67 2rhpA1 VAL 818 HB 0.07 -0.08 -0.07 -0.04 2.12 2.00 2rhpA1 VAL 818 HG13 -0.10 0.01 -0.30 -0.04 0.97 0.54 2rhpA1 VAL 818 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 2rhpA1 TYR 819 H 0.06 0.19 0.07 -0.55 8.29 8.06 2rhpA1 TYR 819 HA -0.09 -0.04 0.33 -0.75 4.56 4.00 2rhpA1 TYR 819 HB2 -0.08 0.14 0.10 -0.04 3.06 3.18 2rhpA1 TYR 819 HB3 -0.14 -0.02 0.17 -0.04 2.98 2.95 2rhpA1 TYR 819 HD2 -0.09 0.12 -0.18 -0.04 7.15 6.97 2rhpA1 TYR 819 HE2 -0.05 0.05 0.05 -0.04 6.85 6.86 2rhpA1 ASN 820 H -0.31 0.17 0.08 -0.55 8.53 7.93 2rhpA1 ASN 820 HA -0.09 0.07 0.59 -0.75 4.76 4.58 2rhpA1 ASN 820 HB2 -0.02 -0.14 0.04 -0.04 2.88 2.71 2rhpA1 ASN 820 HB3 -0.08 0.17 -0.23 -0.04 2.79 2.61 2rhpA1 ASN 820 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.87 2rhpA1 ASN 820 HD22 -0.01 -0.10 -0.06 -0.04 7.74 7.53 2rhpA1 THR 821 H -0.17 0.20 0.12 -0.55 8.28 7.88 2rhpA1 THR 821 HA -0.21 0.18 0.49 -0.75 4.39 4.09 2rhpA1 THR 821 HB -0.12 0.05 0.08 -0.04 4.32 4.28 2rhpA1 THR 821 HG23 -0.41 0.08 0.07 -0.04 1.22 0.92 2rhpA1 ASP 822 H -0.04 0.05 -0.02 -0.55 8.40 7.85 2rhpA1 ASP 822 HA -0.03 0.19 0.53 -0.75 4.63 4.56 2rhpA1 ASP 822 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2rhpA1 ASP 822 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2rhpA1 GLN 823 H -0.05 0.12 -0.63 -0.55 8.47 7.36 2rhpA1 GLN 823 HA -0.03 0.01 0.19 -0.75 4.36 3.77 2rhpA1 GLN 823 HB2 -0.03 0.11 -0.26 -0.04 2.15 1.94 2rhpA1 GLN 823 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.04 2rhpA1 GLN 823 HG2 -0.07 0.11 -0.12 -0.04 2.40 2.28 2rhpA1 GLN 823 HG3 -0.05 0.01 -0.07 -0.04 2.39 2.24 2rhpA1 GLN 823 HE21 -0.08 -0.16 0.01 -0.04 6.97 6.70 2rhpA1 GLN 823 HE22 -0.12 0.23 0.10 -0.04 7.69 7.86 2rhpA1 ARG 824 H 0.00 -0.06 -0.46 -0.55 8.46 7.39 2rhpA1 ARG 824 HA 0.00 0.13 0.35 -0.75 4.34 4.07 2rhpA1 ARG 824 HB2 0.01 0.07 0.04 -0.04 1.90 1.98 2rhpA1 ARG 824 HB3 0.02 -0.09 0.06 -0.04 1.80 1.75 2rhpA1 ARG 824 HG2 0.01 -0.13 -0.19 -0.04 1.67 1.33 2rhpA1 ARG 824 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 2rhpA1 ARG 824 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2rhpA1 ARG 824 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2rhpA1 ASP 825 H 0.01 0.24 0.05 -0.55 8.40 8.15 2rhpA1 ASP 825 HA 0.01 0.08 0.79 -0.75 4.63 4.76 2rhpA1 ASP 825 HB2 0.01 0.17 -0.18 -0.04 2.71 2.67 2rhpA1 ASP 825 HB3 0.01 0.06 0.16 -0.04 2.70 2.89 2rhpA1 THR 826 H 0.01 0.15 -0.01 -0.55 8.28 7.88 2rhpA1 THR 826 HA 0.01 0.04 0.30 -0.75 4.39 3.99 2rhpA1 THR 826 HB 0.01 0.17 0.14 -0.04 4.32 4.60 2rhpA1 THR 826 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2rhpA1 ASP 827 H 0.02 0.14 -0.09 -0.55 8.40 7.92 2rhpA1 ASP 827 HA 0.04 0.18 0.49 -0.75 4.63 4.59 2rhpA1 ASP 827 HB2 0.07 -0.04 -0.11 -0.04 2.71 2.59 2rhpA1 ASP 827 HB3 0.03 0.09 -0.14 -0.04 2.70 2.64 2rhpA1 GLY 828 H 0.04 0.10 -0.40 -0.55 8.43 7.63 2rhpA1 GLY 828 HA2 0.04 0.03 0.27 -0.51 4.01 3.83 2rhpA1 GLY 828 HA3 0.06 0.12 0.25 -0.51 4.01 3.93 2rhpA1 ASP 829 H 0.03 0.09 -0.19 -0.55 8.40 7.78 2rhpA1 ASP 829 HA 0.07 0.25 0.66 -0.75 4.63 4.86 2rhpA1 ASP 829 HB2 -0.58 -0.06 0.14 -0.04 2.71 2.17 2rhpA1 ASP 829 HB3 -0.37 0.03 -0.01 -0.04 2.70 2.32 2rhpA1 GLY 830 H 0.02 0.06 -0.44 -0.55 8.43 7.52 2rhpA1 GLY 830 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2rhpA1 GLY 830 HA3 0.00 0.16 0.54 -0.51 4.01 4.20 2rhpA1 VAL 831 H -0.03 -0.04 -0.53 -0.55 8.24 7.09 2rhpA1 VAL 831 HA 0.01 0.35 0.89 -0.75 4.13 4.62 2rhpA1 VAL 831 HB -0.03 -0.14 -0.04 -0.04 2.12 1.87 2rhpA1 VAL 831 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 2rhpA1 VAL 831 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.85 2rhpA1 GLY 832 H 0.02 0.80 0.18 -0.55 8.43 8.88 2rhpA1 GLY 832 HA2 0.01 0.08 0.35 -0.51 4.01 3.95 2rhpA1 GLY 832 HA3 0.02 -0.01 0.16 -0.51 4.01 3.66 2rhpA1 ASP 833 H 0.02 0.59 0.25 -0.55 8.40 8.71 2rhpA1 ASP 833 HA 0.01 0.05 0.37 -0.75 4.63 4.31 2rhpA1 ASP 833 HB2 0.03 -0.03 0.09 -0.04 2.71 2.76 2rhpA1 ASP 833 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 2rhpA1 HIS 834 H 0.12 0.06 -0.25 -0.55 8.41 7.79 2rhpA1 HIS 834 HA -0.01 0.12 0.28 -0.75 4.63 4.27 2rhpA1 HIS 834 HB2 0.01 -0.10 0.04 -0.04 3.26 3.17 2rhpA1 HIS 834 HB3 0.01 0.02 -0.11 -0.04 3.20 3.08 2rhpA1 HIS 834 HD2 0.01 -0.07 0.02 -0.04 6.97 6.88 2rhpA1 HIS 834 HE1 -0.03 0.00 0.02 -0.04 7.75 7.70 2rhpA1 CYS 835 H 0.07 0.29 -0.52 -0.55 8.50 7.79 2rhpA1 CYS 835 HA 0.04 0.23 0.75 -0.75 4.58 4.84 2rhpA1 CYS 835 HB2 0.06 -0.01 0.13 -0.04 2.97 3.10 2rhpA1 CYS 835 HB3 0.10 -0.03 -0.15 -0.04 2.97 2.84 2rhpA1 ASP 836 H 0.01 0.37 -0.17 -0.55 8.40 8.05 2rhpA1 ASP 836 HA -0.00 0.13 0.80 -0.75 4.63 4.81 2rhpA1 ASP 836 HB2 0.00 0.19 -0.39 -0.04 2.71 2.47 2rhpA1 ASP 836 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.64 2rhpA1 ASN 837 H -0.00 0.22 0.02 -0.55 8.53 8.22 2rhpA1 ASN 837 HA -0.01 0.27 0.60 -0.75 4.76 4.87 2rhpA1 ASN 837 HB2 0.01 0.18 0.00 -0.04 2.88 3.03 2rhpA1 ASN 837 HB3 0.00 0.08 -0.02 -0.04 2.79 2.81 2rhpA1 ASN 837 HD21 0.01 0.04 -0.32 -0.04 7.03 6.72 2rhpA1 ASN 837 HD22 0.01 -0.03 -0.28 -0.04 7.74 7.41 2rhpA1 CYS 838 H -0.01 0.07 -0.89 -0.55 8.50 7.12 2rhpA1 CYS 838 HA 0.00 0.11 0.47 -0.75 4.58 4.41 2rhpA1 CYS 838 HB2 -0.01 -0.05 -0.17 -0.04 2.97 2.70 2rhpA1 CYS 838 HB3 0.00 0.15 0.15 -0.04 2.97 3.23 2rhpA1 PRO 839 HA -0.00 0.02 0.21 -0.51 4.44 4.16 2rhpA1 PRO 839 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2rhpA1 PRO 839 HB3 -0.01 0.12 0.16 -0.04 2.02 2.24 2rhpA1 PRO 839 HG2 -0.01 -0.02 0.03 -0.04 2.03 2.00 2rhpA1 PRO 839 HG3 -0.02 0.15 0.06 -0.04 2.03 2.18 2rhpA1 PRO 839 HD2 -0.01 0.12 -0.04 -0.04 3.68 3.71 2rhpA1 PRO 839 HD3 -0.01 0.46 0.00 -0.04 3.65 4.06 2rhpA1 LEU 840 H 0.00 0.11 -0.31 -0.55 8.37 7.63 2rhpA1 LEU 840 HA 0.01 0.12 0.76 -0.75 4.35 4.49 2rhpA1 LEU 840 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 2rhpA1 LEU 840 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 2rhpA1 LEU 840 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 2rhpA1 LEU 840 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2rhpA1 LEU 840 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 2rhpA1 VAL 841 H 0.01 0.50 -0.24 -0.55 8.24 7.96 2rhpA1 VAL 841 HA 0.05 0.17 0.98 -0.75 4.13 4.57 2rhpA1 VAL 841 HB 0.02 -0.09 -0.09 -0.04 2.12 1.92 2rhpA1 VAL 841 HG13 0.04 0.06 -0.16 -0.04 0.97 0.88 2rhpA1 VAL 841 HG23 0.02 0.00 -0.24 -0.04 0.95 0.68 2rhpA1 HIS 842 H 0.14 0.14 0.10 -0.55 8.41 8.24 2rhpA1 HIS 842 HA 0.01 -0.03 0.31 -0.75 4.63 4.17 2rhpA1 HIS 842 HB2 0.01 0.07 0.12 -0.04 3.26 3.41 2rhpA1 HIS 842 HB3 0.01 -0.01 0.08 -0.04 3.20 3.23 2rhpA1 HIS 842 HD2 0.01 -0.04 -0.11 -0.04 6.97 6.79 2rhpA1 HIS 842 HE1 0.01 0.09 0.05 -0.04 7.75 7.85 2rhpA1 ASN 843 H -0.40 0.10 0.06 -0.55 8.53 7.74 2rhpA1 ASN 843 HA -0.08 0.04 0.36 -0.75 4.76 4.33 2rhpA1 ASN 843 HB2 -0.02 -0.21 0.16 -0.04 2.88 2.76 2rhpA1 ASN 843 HB3 -0.01 0.33 0.24 -0.04 2.79 3.31 2rhpA1 ASN 843 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 2rhpA1 ASN 843 HD22 -0.01 -0.13 -0.02 -0.04 7.74 7.55 2rhpA1 PRO 844 HA -0.10 0.15 0.43 -0.51 4.44 4.40 2rhpA1 PRO 844 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.23 2rhpA1 PRO 844 HB3 -0.05 0.13 0.14 -0.04 2.02 2.20 2rhpA1 PRO 844 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2rhpA1 PRO 844 HG3 -0.21 0.20 0.19 -0.04 2.03 2.17 2rhpA1 PRO 844 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 2rhpA1 PRO 844 HD3 -0.79 0.04 0.20 -0.04 3.65 3.06 2rhpA1 ASP 845 H -0.03 0.02 -0.26 -0.55 8.40 7.58 2rhpA1 ASP 845 HA -0.00 0.15 0.30 -0.75 4.63 4.33 2rhpA1 ASP 845 HB2 0.00 -0.10 0.01 -0.04 2.71 2.58 2rhpA1 ASP 845 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 2rhpA1 GLN 846 H -0.02 0.12 -0.28 -0.55 8.47 7.75 2rhpA1 GLN 846 HA -0.01 -0.02 0.26 -0.75 4.36 3.84 2rhpA1 GLN 846 HB2 0.00 0.22 -0.23 -0.04 2.15 2.10 2rhpA1 GLN 846 HB3 0.00 -0.09 0.16 -0.04 2.02 2.05 2rhpA1 GLN 846 HG2 -0.02 0.19 -0.18 -0.04 2.40 2.35 2rhpA1 GLN 846 HG3 -0.00 0.05 -0.04 -0.04 2.39 2.36 2rhpA1 GLN 846 HE21 -0.02 -0.18 -0.07 -0.04 6.97 6.67 2rhpA1 GLN 846 HE22 -0.04 0.53 0.07 -0.04 7.69 8.22 2rhpA1 THR 847 H 0.00 -0.03 -0.17 -0.55 8.28 7.53 2rhpA1 THR 847 HA 0.01 0.20 0.45 -0.75 4.39 4.29 2rhpA1 THR 847 HB 0.01 0.04 0.03 -0.04 4.32 4.35 2rhpA1 THR 847 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2rhpA1 ASP 848 H 0.01 0.29 0.04 -0.55 8.40 8.20 2rhpA1 ASP 848 HA 0.01 0.06 0.76 -0.75 4.63 4.71 2rhpA1 ASP 848 HB2 0.02 0.14 -0.27 -0.04 2.71 2.55 2rhpA1 ASP 848 HB3 0.02 0.11 0.15 -0.04 2.70 2.95 2rhpA1 VAL 849 H 0.01 0.20 0.08 -0.55 8.24 7.99 2rhpA1 VAL 849 HA 0.02 0.17 0.30 -0.75 4.13 3.86 2rhpA1 VAL 849 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 2rhpA1 VAL 849 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2rhpA1 VAL 849 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2rhpA1 ASP 850 H 0.01 -0.01 -0.21 -0.55 8.40 7.65 2rhpA1 ASP 850 HA 0.02 0.27 0.92 -0.75 4.63 5.08 2rhpA1 ASP 850 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.69 2rhpA1 ASP 850 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.66 2rhpA1 ASN 851 H 0.03 0.19 -0.29 -0.55 8.53 7.92 2rhpA1 ASN 851 HA 0.06 0.04 0.31 -0.75 4.76 4.41 2rhpA1 ASN 851 HB2 0.15 0.01 -0.25 -0.04 2.88 2.75 2rhpA1 ASN 851 HB3 0.09 0.06 0.07 -0.04 2.79 2.97 2rhpA1 ASN 851 HD21 0.04 0.05 0.04 -0.04 7.03 7.11 2rhpA1 ASN 851 HD22 0.04 -0.00 0.05 -0.04 7.74 7.79 2rhpA1 ASP 852 H 0.04 -0.07 -0.15 -0.55 8.40 7.67 2rhpA1 ASP 852 HA 0.12 0.41 0.99 -0.75 4.63 5.39 2rhpA1 ASP 852 HB2 -0.03 0.19 0.21 -0.04 2.71 3.05 2rhpA1 ASP 852 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2rhpA1 LEU 853 H 0.05 -0.03 -0.14 -0.55 8.37 7.70 2rhpA1 LEU 853 HA 0.05 -0.01 0.21 -0.75 4.35 3.85 2rhpA1 LEU 853 HB2 0.07 0.34 0.10 -0.04 1.64 2.11 2rhpA1 LEU 853 HB3 0.05 -0.02 0.15 -0.04 1.64 1.78 2rhpA1 LEU 853 HG 0.12 -0.05 -0.40 -0.04 1.64 1.26 2rhpA1 LEU 853 HD13 0.23 0.03 -0.11 -0.04 0.93 1.04 2rhpA1 LEU 853 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.91 2rhpA1 VAL 854 H 0.02 -0.07 -0.38 -0.55 8.24 7.26 2rhpA1 VAL 854 HA 0.01 0.34 0.96 -0.75 4.13 4.69 2rhpA1 VAL 854 HB 0.01 -0.13 0.00 -0.04 2.12 1.96 2rhpA1 VAL 854 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 2rhpA1 VAL 854 HG23 0.02 0.07 -0.18 -0.04 0.95 0.81 2rhpA1 GLY 855 H 0.01 0.69 0.13 -0.55 8.43 8.72 2rhpA1 GLY 855 HA2 0.01 0.13 0.30 -0.51 4.01 3.94 2rhpA1 GLY 855 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 2rhpA1 ASP 856 H 0.01 0.69 0.34 -0.55 8.40 8.89 2rhpA1 ASP 856 HA 0.00 0.04 0.39 -0.75 4.63 4.31 2rhpA1 ASP 856 HB2 0.01 -0.04 0.10 -0.04 2.71 2.73 2rhpA1 ASP 856 HB3 0.01 0.07 -0.00 -0.04 2.70 2.74 2rhpA1 GLN 857 H 0.01 0.02 -0.37 -0.55 8.47 7.59 2rhpA1 GLN 857 HA 0.01 0.10 0.40 -0.75 4.36 4.12 2rhpA1 GLN 857 HB2 0.01 0.01 -0.09 -0.04 2.15 2.04 2rhpA1 GLN 857 HB3 0.02 0.04 0.02 -0.04 2.02 2.07 2rhpA1 GLN 857 HG2 0.01 -0.18 0.04 -0.04 2.40 2.22 2rhpA1 GLN 857 HG3 0.01 0.10 0.07 -0.04 2.39 2.52 2rhpA1 GLN 857 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 2rhpA1 GLN 857 HE22 0.02 -0.11 0.07 -0.04 7.69 7.63 2rhpA1 CYS 858 H 0.01 0.28 -0.13 -0.55 8.50 8.10 2rhpA1 CYS 858 HA 0.01 0.08 0.61 -0.75 4.58 4.52 2rhpA1 CYS 858 HB2 0.01 0.11 -0.07 -0.04 2.97 2.97 2rhpA1 CYS 858 HB3 0.01 -0.07 -0.03 -0.04 2.97 2.83 2rhpA1 ASP 859 H 0.00 0.26 -0.38 -0.55 8.40 7.73 2rhpA1 ASP 859 HA -0.00 -0.10 0.08 -0.75 4.63 3.86 2rhpA1 ASP 859 HB2 0.00 0.18 -0.30 -0.04 2.71 2.55 2rhpA1 ASP 859 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.71 2rhpA1 ASN 860 H -0.00 0.04 0.21 -0.55 8.53 8.22 2rhpA1 ASN 860 HA -0.00 0.31 0.92 -0.75 4.76 5.23 2rhpA1 ASN 860 HB2 -0.00 0.00 0.16 -0.04 2.88 3.00 2rhpA1 ASN 860 HB3 -0.00 0.16 -0.06 -0.04 2.79 2.85 2rhpA1 ASN 860 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.91 2rhpA1 ASN 860 HD22 -0.00 0.10 0.01 -0.04 7.74 7.80 2rhpA1 ASN 861 H -0.01 0.04 0.00 -0.55 8.53 8.02 2rhpA1 ASN 861 HA -0.02 0.01 0.23 -0.75 4.76 4.23 2rhpA1 ASN 861 HB2 -0.01 0.19 -0.36 -0.04 2.88 2.65 2rhpA1 ASN 861 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 2rhpA1 ASN 861 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.82 2rhpA1 ASN 861 HD22 -0.02 0.06 -0.15 -0.04 7.74 7.59 2rhpA1 GLU 862 H -0.01 0.07 -0.76 -0.55 8.60 7.36 2rhpA1 GLU 862 HA -0.01 0.14 0.51 -0.75 4.29 4.18 2rhpA1 GLU 862 HB2 -0.02 -0.10 0.17 -0.04 2.09 2.10 2rhpA1 GLU 862 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2rhpA1 GLU 862 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 2rhpA1 GLU 862 HG3 -0.01 0.30 0.05 -0.04 2.34 2.64 2rhpA1 ASP 863 H -0.01 0.44 0.13 -0.55 8.40 8.42 2rhpA1 ASP 863 HA -0.02 0.08 0.88 -0.75 4.63 4.81 2rhpA1 ASP 863 HB2 -0.00 -0.01 -0.47 -0.04 2.71 2.18 2rhpA1 ASP 863 HB3 -0.00 0.16 -0.03 -0.04 2.70 2.78 2rhpA1 ILE 864 H -0.06 0.20 0.03 -0.55 8.25 7.86 2rhpA1 ILE 864 HA -0.02 0.09 0.18 -0.75 4.18 3.67 2rhpA1 ILE 864 HB -0.08 -0.05 0.08 -0.04 1.89 1.80 2rhpA1 ILE 864 HG12 -0.00 0.07 0.11 -0.04 1.49 1.63 2rhpA1 ILE 864 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.24 2rhpA1 ILE 864 HG23 -0.24 0.01 -0.03 -0.04 0.93 0.63 2rhpA1 ILE 864 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 2rhpA1 ASP 865 H -0.01 -0.01 -0.37 -0.55 8.40 7.46 2rhpA1 ASP 865 HA 0.03 0.33 1.01 -0.75 4.63 5.25 2rhpA1 ASP 865 HB2 0.06 -0.09 0.04 -0.04 2.71 2.68 2rhpA1 ASP 865 HB3 0.03 0.17 -0.22 -0.04 2.70 2.65 2rhpA1 ASP 866 H 0.04 0.40 -0.07 -0.55 8.40 8.22 2rhpA1 ASP 866 HA 0.08 0.02 0.34 -0.75 4.63 4.32 2rhpA1 ASP 866 HB2 0.08 0.12 -0.25 -0.04 2.71 2.61 2rhpA1 ASP 866 HB3 0.16 0.05 0.26 -0.04 2.70 3.13 2rhpA1 ASP 867 H 0.07 0.03 -0.40 -0.55 8.40 7.55 2rhpA1 ASP 867 HA 0.11 0.26 0.74 -0.75 4.63 4.99 2rhpA1 ASP 867 HB2 0.13 -0.02 -0.14 -0.04 2.71 2.64 2rhpA1 ASP 867 HB3 0.10 0.04 -0.05 -0.04 2.70 2.75 2rhpA1 GLY 868 H 0.02 -0.01 -0.23 -0.55 8.43 7.65 2rhpA1 GLY 868 HA2 -0.10 -0.02 0.17 -0.51 4.01 3.55 2rhpA1 GLY 868 HA3 -0.16 0.26 0.41 -0.51 4.01 4.01 2rhpA1 HIS 869 H 0.05 -0.00 -0.48 -0.55 8.41 7.44 2rhpA1 HIS 869 HA -0.01 0.21 0.81 -0.75 4.63 4.89 2rhpA1 HIS 869 HB2 -0.00 -0.11 -0.08 -0.04 3.26 3.03 2rhpA1 HIS 869 HB3 -0.01 0.09 -0.26 -0.04 3.20 2.98 2rhpA1 HIS 869 HD2 0.01 -0.08 -0.12 -0.04 6.97 6.74 2rhpA1 HIS 869 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 2rhpA1 GLN 870 H 0.04 0.19 -0.07 -0.55 8.47 8.08 2rhpA1 GLN 870 HA 0.00 0.05 0.18 -0.75 4.36 3.83 2rhpA1 GLN 870 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.09 2rhpA1 GLN 870 HB3 -0.00 -0.02 -0.19 -0.04 2.02 1.76 2rhpA1 GLN 870 HG2 0.02 0.08 -0.05 -0.04 2.40 2.41 2rhpA1 GLN 870 HG3 0.01 -0.06 -0.20 -0.04 2.39 2.10 2rhpA1 GLN 870 HE21 0.00 0.27 0.02 -0.04 6.97 7.22 2rhpA1 GLN 870 HE22 0.00 -0.07 -0.10 -0.04 7.69 7.48 2rhpA1 ASN 871 H -0.02 0.75 0.38 -0.55 8.53 9.09 2rhpA1 ASN 871 HA -0.06 0.06 0.35 -0.75 4.76 4.35 2rhpA1 ASN 871 HB2 -0.04 -0.04 0.19 -0.04 2.88 2.95 2rhpA1 ASN 871 HB3 -0.09 0.03 0.08 -0.04 2.79 2.77 2rhpA1 ASN 871 HD21 -0.05 -0.08 -0.07 -0.04 7.03 6.78 2rhpA1 ASN 871 HD22 -0.04 0.01 0.06 -0.04 7.74 7.72 2rhpA1 ASN 872 H -0.01 0.06 -0.15 -0.55 8.53 7.89 2rhpA1 ASN 872 HA -0.01 0.11 0.32 -0.75 4.76 4.44 2rhpA1 ASN 872 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 2rhpA1 ASN 872 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.79 2rhpA1 ASN 872 HD21 0.00 0.05 -0.04 -0.04 7.03 7.01 2rhpA1 ASN 872 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 2rhpA1 GLN 873 H 0.01 0.67 -0.56 -0.55 8.47 8.05 2rhpA1 GLN 873 HA -0.01 0.18 0.73 -0.75 4.36 4.51 2rhpA1 GLN 873 HB2 0.05 -0.07 -0.08 -0.04 2.15 2.01 2rhpA1 GLN 873 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 2rhpA1 GLN 873 HG2 0.00 0.04 -0.04 -0.04 2.40 2.37 2rhpA1 GLN 873 HG3 0.01 -0.06 -0.53 -0.04 2.39 1.76 2rhpA1 GLN 873 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 2rhpA1 GLN 873 HE22 0.01 0.00 -0.13 -0.04 7.69 7.54 2rhpA1 ASP 874 H -0.00 0.43 -0.03 -0.55 8.40 8.24 2rhpA1 ASP 874 HA -0.06 0.12 0.68 -0.75 4.63 4.61 2rhpA1 ASP 874 HB2 0.04 0.15 -0.29 -0.04 2.71 2.57 2rhpA1 ASP 874 HB3 -0.01 -0.00 -0.02 -0.04 2.70 2.62 2rhpA1 ASN 875 H -0.08 0.21 0.07 -0.55 8.53 8.17 2rhpA1 ASN 875 HA -0.01 0.20 0.54 -0.75 4.76 4.73 2rhpA1 ASN 875 HB2 -0.02 0.10 0.15 -0.04 2.88 3.06 2rhpA1 ASN 875 HB3 -0.05 0.05 0.04 -0.04 2.79 2.79 2rhpA1 ASN 875 HD21 -0.08 0.54 -0.02 -0.04 7.03 7.43 2rhpA1 ASN 875 HD22 -0.06 -0.04 -0.07 -0.04 7.74 7.52 2rhpA1 CYS 876 H 0.00 0.04 -0.70 -0.55 8.50 7.29 2rhpA1 CYS 876 HA 0.05 0.15 0.27 -0.75 4.58 4.30 2rhpA1 CYS 876 HB2 0.03 0.08 0.06 -0.04 2.97 3.10 2rhpA1 CYS 876 HB3 0.06 -0.07 0.11 -0.04 2.97 3.03 2rhpA1 PRO 877 HA -0.06 0.03 0.22 -0.51 4.44 4.12 2rhpA1 PRO 877 HB2 -0.13 -0.02 0.02 -0.04 2.28 2.11 2rhpA1 PRO 877 HB3 -0.18 -0.02 0.10 -0.04 2.02 1.88 2rhpA1 PRO 877 HG2 0.08 -0.00 0.05 -0.04 2.03 2.12 2rhpA1 PRO 877 HG3 0.00 0.27 0.14 -0.04 2.03 2.40 2rhpA1 PRO 877 HD2 0.11 0.06 0.02 -0.04 3.68 3.84 2rhpA1 PRO 877 HD3 0.04 0.26 -0.11 -0.04 3.65 3.79 2rhpA1 TYR 878 H 0.25 0.06 -0.39 -0.55 8.29 7.66 2rhpA1 TYR 878 HA 0.02 0.14 0.58 -0.75 4.56 4.54 2rhpA1 TYR 878 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 2rhpA1 TYR 878 HB3 0.02 0.03 0.03 -0.04 2.98 3.01 2rhpA1 TYR 878 HD2 0.01 0.01 -0.03 -0.04 7.15 7.11 2rhpA1 TYR 878 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2rhpA1 ILE 879 H 0.11 0.24 -0.21 -0.55 8.25 7.85 2rhpA1 ILE 879 HA 0.08 0.19 1.02 -0.75 4.18 4.72 2rhpA1 ILE 879 HB 0.07 -0.06 -0.02 -0.04 1.89 1.84 2rhpA1 ILE 879 HG12 0.07 0.07 -0.13 -0.04 1.49 1.46 2rhpA1 ILE 879 HG13 0.11 -0.19 -0.33 -0.04 1.21 0.76 2rhpA1 ILE 879 HG23 0.06 0.05 -0.16 -0.04 0.93 0.84 2rhpA1 ILE 879 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2rhpA1 SER 880 H 0.07 0.19 0.10 -0.55 8.46 8.27 2rhpA1 SER 880 HA 0.07 -0.08 0.30 -0.75 4.49 4.03 2rhpA1 SER 880 HB2 0.07 -0.03 0.15 -0.04 3.95 4.10 2rhpA1 SER 880 HB3 0.08 0.00 -0.01 -0.04 3.93 3.97 2rhpA1 ASN 881 H 0.08 0.12 0.01 -0.55 8.53 8.20 2rhpA1 ASN 881 HA 0.07 0.05 0.44 -0.75 4.76 4.56 2rhpA1 ASN 881 HB2 0.03 -0.17 0.08 -0.04 2.88 2.78 2rhpA1 ASN 881 HB3 0.04 0.20 -0.04 -0.04 2.79 2.95 2rhpA1 ASN 881 HD21 -0.02 -0.04 -0.14 -0.04 7.03 6.79 2rhpA1 ASN 881 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.54 2rhpA1 ALA 882 H 0.10 0.25 0.06 -0.55 8.40 8.26 2rhpA1 ALA 882 HA 0.26 0.15 0.30 -0.75 4.34 4.30 2rhpA1 ALA 882 HB3 0.12 0.07 0.00 -0.04 1.41 1.56 2rhpA1 ASN 883 H 0.04 -0.01 -0.25 -0.55 8.53 7.77 2rhpA1 ASN 883 HA -0.03 0.24 0.58 -0.75 4.76 4.79 2rhpA1 ASN 883 HB2 -0.11 0.03 0.09 -0.04 2.88 2.86 2rhpA1 ASN 883 HB3 -0.10 0.17 -0.12 -0.04 2.79 2.70 2rhpA1 ASN 883 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 2rhpA1 ASN 883 HD22 -0.01 0.08 0.03 -0.04 7.74 7.80 2rhpA1 GLN 884 H -0.01 0.15 -0.53 -0.55 8.47 7.52 2rhpA1 GLN 884 HA -0.08 0.01 0.20 -0.75 4.36 3.74 2rhpA1 GLN 884 HB2 -0.18 0.20 -0.32 -0.04 2.15 1.80 2rhpA1 GLN 884 HB3 -0.18 -0.07 0.10 -0.04 2.02 1.83 2rhpA1 GLN 884 HG2 -0.39 0.14 -0.25 -0.04 2.40 1.86 2rhpA1 GLN 884 HG3 -0.88 0.06 -0.10 -0.04 2.39 1.42 2rhpA1 GLN 884 HE21 -0.04 -0.22 -0.02 -0.04 6.97 6.66 2rhpA1 GLN 884 HE22 -0.03 0.98 0.19 -0.04 7.69 8.79 2rhpA1 ALA 885 H -0.05 -0.10 -0.75 -0.55 8.40 6.95 2rhpA1 ALA 885 HA -0.18 0.08 0.33 -0.75 4.34 3.81 2rhpA1 ALA 885 HB3 -0.08 -0.00 0.06 -0.04 1.41 1.34 2rhpA1 ASP 886 H -0.21 0.21 0.07 -0.55 8.40 7.92 2rhpA1 ASP 886 HA -0.01 -0.01 0.72 -0.75 4.63 4.57 2rhpA1 ASP 886 HB2 -0.05 0.14 -0.20 -0.04 2.71 2.56 2rhpA1 ASP 886 HB3 -0.07 0.09 0.11 -0.04 2.70 2.79 2rhpA1 HIS 887 H 0.08 0.16 0.09 -0.55 8.41 8.19 2rhpA1 HIS 887 HA -0.01 0.04 0.26 -0.75 4.63 4.17 2rhpA1 HIS 887 HB2 0.01 0.06 0.18 -0.04 3.26 3.48 2rhpA1 HIS 887 HB3 0.00 0.16 0.09 -0.04 3.20 3.41 2rhpA1 HIS 887 HD2 0.01 0.14 0.09 -0.04 6.97 7.17 2rhpA1 HIS 887 HE1 0.04 0.16 0.13 -0.04 7.75 8.03 2rhpA1 ASP 888 H 0.07 0.08 -0.06 -0.55 8.40 7.95 2rhpA1 ASP 888 HA 0.03 0.21 0.77 -0.75 4.63 4.89 2rhpA1 ASP 888 HB2 0.02 0.03 -0.05 -0.04 2.71 2.66 2rhpA1 ASP 888 HB3 0.05 0.00 -0.03 -0.04 2.70 2.68 2rhpA1 ARG 889 H 0.00 0.40 -0.18 -0.55 8.46 8.12 2rhpA1 ARG 889 HA -0.02 0.05 0.33 -0.75 4.34 3.95 2rhpA1 ARG 889 HB2 -0.02 0.17 -0.05 -0.04 1.90 1.97 2rhpA1 ARG 889 HB3 -0.02 -0.06 0.18 -0.04 1.80 1.86 2rhpA1 ARG 889 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2rhpA1 ARG 889 HG3 -0.01 0.09 -0.22 -0.04 1.67 1.49 2rhpA1 ARG 889 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2rhpA1 ARG 889 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2rhpA1 ASP 890 H 0.00 0.03 -0.32 -0.55 8.40 7.57 2rhpA1 ASP 890 HA -0.01 0.23 0.58 -0.75 4.63 4.67 2rhpA1 ASP 890 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2rhpA1 ASP 890 HB3 0.00 0.09 -0.03 -0.04 2.70 2.72 2rhpA1 GLY 891 H -0.01 0.03 -0.47 -0.55 8.43 7.44 2rhpA1 GLY 891 HA2 -0.02 0.02 0.21 -0.51 4.01 3.72 2rhpA1 GLY 891 HA3 -0.01 0.17 0.50 -0.51 4.01 4.16 2rhpA1 GLN 892 H 0.00 0.01 -0.51 -0.55 8.47 7.42 2rhpA1 GLN 892 HA 0.01 0.26 0.89 -0.75 4.36 4.77 2rhpA1 GLN 892 HB2 0.01 0.01 -0.06 -0.04 2.15 2.06 2rhpA1 GLN 892 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 2rhpA1 GLN 892 HG2 0.02 0.08 0.02 -0.04 2.40 2.47 2rhpA1 GLN 892 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2rhpA1 GLN 892 HE21 0.02 -0.04 0.09 -0.04 6.97 7.00 2rhpA1 GLN 892 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 2rhpA1 GLY 893 H 0.01 0.58 0.14 -0.55 8.43 8.60 2rhpA1 GLY 893 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 2rhpA1 GLY 893 HA3 0.00 0.01 0.13 -0.51 4.01 3.64 2rhpA1 ASP 894 H 0.02 0.40 0.34 -0.55 8.40 8.62 2rhpA1 ASP 894 HA 0.06 0.02 0.39 -0.75 4.63 4.34 2rhpA1 ASP 894 HB2 0.07 -0.00 0.10 -0.04 2.71 2.84 2rhpA1 ASP 894 HB3 0.10 0.03 0.01 -0.04 2.70 2.80 2rhpA1 ALA 895 H 0.04 0.06 -0.30 -0.55 8.40 7.65 2rhpA1 ALA 895 HA 0.05 0.05 0.28 -0.75 4.34 3.96 2rhpA1 ALA 895 HB3 0.04 -0.00 0.00 -0.04 1.41 1.41 2rhpA1 CYS 896 H 0.03 0.52 -0.32 -0.55 8.50 8.18 2rhpA1 CYS 896 HA 0.03 0.15 0.82 -0.75 4.58 4.83 2rhpA1 CYS 896 HB2 0.04 -0.04 0.17 -0.04 2.97 3.09 2rhpA1 CYS 896 HB3 0.05 -0.06 -0.02 -0.04 2.97 2.90 2rhpA1 ASP 897 H 0.03 0.58 -0.27 -0.55 8.40 8.20 2rhpA1 ASP 897 HA 0.02 0.15 0.80 -0.75 4.63 4.85 2rhpA1 ASP 897 HB2 0.02 0.08 -0.57 -0.04 2.71 2.20 2rhpA1 ASP 897 HB3 0.03 -0.04 -0.15 -0.04 2.70 2.50 2rhpA1 PRO 898 HA 0.02 0.11 0.49 -0.51 4.44 4.56 2rhpA1 PRO 898 HB2 0.01 -0.01 0.05 -0.04 2.28 2.28 2rhpA1 PRO 898 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2rhpA1 PRO 898 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2rhpA1 PRO 898 HG3 0.01 0.08 0.04 -0.04 2.03 2.11 2rhpA1 PRO 898 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 2rhpA1 PRO 898 HD3 0.02 0.27 0.13 -0.04 3.65 4.03 2rhpA1 ASP 899 H 0.02 0.21 -0.30 -0.55 8.40 7.77 2rhpA1 ASP 899 HA 0.01 0.14 0.71 -0.75 4.63 4.75 2rhpA1 ASP 899 HB2 0.01 0.10 -0.21 -0.04 2.71 2.57 2rhpA1 ASP 899 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2rhpA1 ASP 900 H 0.02 0.26 0.01 -0.55 8.40 8.15 2rhpA1 ASP 900 HA 0.05 0.06 0.22 -0.75 4.63 4.20 2rhpA1 ASP 900 HB2 0.02 0.20 0.10 -0.04 2.71 2.99 2rhpA1 ASP 900 HB3 0.07 -0.07 0.09 -0.04 2.70 2.74 2rhpA1 ASP 901 H 0.03 -0.04 -0.30 -0.55 8.40 7.54 2rhpA1 ASP 901 HA 0.06 0.24 0.85 -0.75 4.63 5.02 2rhpA1 ASP 901 HB2 0.09 -0.05 -0.15 -0.04 2.71 2.56 2rhpA1 ASP 901 HB3 -0.00 0.14 -0.40 -0.04 2.70 2.40 2rhpA1 ASN 902 H 0.05 0.10 -0.27 -0.55 8.53 7.87 2rhpA1 ASN 902 HA 0.06 -0.01 0.26 -0.75 4.76 4.31 2rhpA1 ASN 902 HB2 0.05 0.19 -0.34 -0.04 2.88 2.73 2rhpA1 ASN 902 HB3 0.06 -0.00 0.21 -0.04 2.79 3.01 2rhpA1 ASN 902 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2rhpA1 ASN 902 HD22 0.01 0.10 -0.08 -0.04 7.74 7.73 2rhpA1 ASP 903 H 0.07 0.05 -0.25 -0.55 8.40 7.72 2rhpA1 ASP 903 HA 0.27 0.29 0.80 -0.75 4.63 5.23 2rhpA1 ASP 903 HB2 -0.52 -0.06 0.04 -0.04 2.71 2.14 2rhpA1 ASP 903 HB3 -0.12 0.03 -0.07 -0.04 2.70 2.50 2rhpA1 GLY 904 H 0.03 0.04 -0.31 -0.55 8.43 7.65 2rhpA1 GLY 904 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2rhpA1 GLY 904 HA3 -0.01 0.20 0.66 -0.51 4.01 4.35 2rhpA1 VAL 905 H -0.06 0.17 -0.53 -0.55 8.24 7.27 2rhpA1 VAL 905 HA -0.03 0.17 0.60 -0.75 4.13 4.12 2rhpA1 VAL 905 HB -0.07 -0.12 0.01 -0.04 2.12 1.90 2rhpA1 VAL 905 HG13 -0.04 0.06 -0.24 -0.04 0.97 0.70 2rhpA1 VAL 905 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 2rhpA1 PRO 906 HA -0.00 0.12 0.44 -0.51 4.44 4.48 2rhpA1 PRO 906 HB2 -0.00 -0.09 0.01 -0.04 2.28 2.15 2rhpA1 PRO 906 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2rhpA1 PRO 906 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2rhpA1 PRO 906 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 2rhpA1 PRO 906 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 2rhpA1 PRO 906 HD3 -0.01 0.28 0.25 -0.04 3.65 4.13 2rhpA1 ASP 907 H 0.00 0.68 0.35 -0.55 8.40 8.89 2rhpA1 ASP 907 HA -0.01 0.03 0.42 -0.75 4.63 4.33 2rhpA1 ASP 907 HB2 0.02 -0.03 0.22 -0.04 2.71 2.87 2rhpA1 ASP 907 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 2rhpA1 ASP 908 H 0.00 0.10 -0.04 -0.55 8.40 7.92 2rhpA1 ASP 908 HA 0.00 0.09 0.23 -0.75 4.63 4.20 2rhpA1 ASP 908 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 2rhpA1 ASP 908 HB3 0.01 -0.02 0.11 -0.04 2.70 2.77 2rhpA1 ARG 909 H -0.02 0.34 -0.99 -0.55 8.46 7.24 2rhpA1 ARG 909 HA -0.02 0.16 0.65 -0.75 4.34 4.38 2rhpA1 ARG 909 HB2 -0.02 -0.06 -0.08 -0.04 1.90 1.70 2rhpA1 ARG 909 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.88 2rhpA1 ARG 909 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 2rhpA1 ARG 909 HG3 -0.01 -0.00 -0.26 -0.04 1.67 1.36 2rhpA1 ARG 909 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 2rhpA1 ARG 909 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2rhpA1 ASP 910 H -0.04 0.50 0.12 -0.55 8.40 8.43 2rhpA1 ASP 910 HA -0.06 0.11 0.84 -0.75 4.63 4.76 2rhpA1 ASP 910 HB2 -0.04 0.38 -0.19 -0.04 2.71 2.81 2rhpA1 ASP 910 HB3 -0.05 -0.06 0.09 -0.04 2.70 2.64 2rhpA1 ASN 911 H -0.08 0.18 0.10 -0.55 8.53 8.19 2rhpA1 ASN 911 HA -0.15 0.29 0.69 -0.75 4.76 4.84 2rhpA1 ASN 911 HB2 -0.04 -0.04 -0.03 -0.04 2.88 2.74 2rhpA1 ASN 911 HB3 -0.06 0.13 -0.06 -0.04 2.79 2.77 2rhpA1 ASN 911 HD21 -0.02 0.08 -0.43 -0.04 7.03 6.61 2rhpA1 ASN 911 HD22 0.00 -0.05 -0.53 -0.04 7.74 7.12 2rhpA1 CYS 912 H -0.12 0.12 -0.38 -0.55 8.50 7.57 2rhpA1 CYS 912 HA -0.33 0.19 0.44 -0.75 4.58 4.12 2rhpA1 CYS 912 HB2 -0.14 0.02 0.12 -0.04 2.97 2.92 2rhpA1 CYS 912 HB3 -0.23 -0.04 0.20 -0.04 2.97 2.86 2rhpA1 ARG 913 H -0.17 0.29 -0.05 -0.55 8.46 7.97 2rhpA1 ARG 913 HA -0.08 0.04 0.19 -0.75 4.34 3.74 2rhpA1 ARG 913 HB2 0.05 0.18 0.15 -0.04 1.90 2.23 2rhpA1 ARG 913 HB3 0.13 0.01 0.06 -0.04 1.80 1.97 2rhpA1 ARG 913 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.51 2rhpA1 ARG 913 HG3 0.01 -0.08 0.13 -0.04 1.67 1.69 2rhpA1 ARG 913 HD2 0.04 -0.05 0.02 -0.04 3.22 3.20 2rhpA1 ARG 913 HD3 0.07 0.09 0.02 -0.04 3.22 3.35 2rhpA1 LEU 914 H -0.51 0.08 -0.42 -0.55 8.37 6.98 2rhpA1 LEU 914 HA -0.15 0.14 0.79 -0.75 4.35 4.37 2rhpA1 LEU 914 HB2 -0.39 0.26 0.08 -0.04 1.64 1.55 2rhpA1 LEU 914 HB3 -0.35 0.01 0.08 -0.04 1.64 1.34 2rhpA1 LEU 914 HG -0.05 -0.04 -0.11 -0.04 1.64 1.40 2rhpA1 LEU 914 HD13 -0.53 0.04 -0.10 -0.04 0.93 0.30 2rhpA1 LEU 914 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 2rhpA1 VAL 915 H -0.23 0.25 -0.18 -0.55 8.24 7.53 2rhpA1 VAL 915 HA -0.03 0.21 0.98 -0.75 4.13 4.53 2rhpA1 VAL 915 HB -0.13 -0.10 -0.02 -0.04 2.12 1.83 2rhpA1 VAL 915 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 2rhpA1 VAL 915 HG23 -0.16 0.03 -0.24 -0.04 0.95 0.53 2rhpA1 PHE 916 H 0.15 0.20 0.08 -0.55 8.34 8.22 2rhpA1 PHE 916 HA -0.05 -0.08 0.24 -0.75 4.62 3.98 2rhpA1 PHE 916 HB2 -0.03 0.17 0.09 -0.04 3.15 3.35 2rhpA1 PHE 916 HB3 -0.03 -0.02 0.16 -0.04 3.06 3.13 2rhpA1 PHE 916 HD2 -0.02 0.04 -0.17 -0.04 7.28 7.08 2rhpA1 PHE 916 HE2 -0.01 0.03 0.04 -0.04 7.38 7.39 2rhpA1 PHE 916 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2rhpA1 ASN 917 H -0.38 0.10 0.06 -0.55 8.53 7.76 2rhpA1 ASN 917 HA -0.40 0.10 0.51 -0.75 4.76 4.21 2rhpA1 ASN 917 HB2 -0.13 -0.14 0.12 -0.04 2.88 2.70 2rhpA1 ASN 917 HB3 -0.11 0.24 -0.24 -0.04 2.79 2.63 2rhpA1 ASN 917 HD21 -0.09 -0.02 -0.06 -0.04 7.03 6.82 2rhpA1 ASN 917 HD22 -0.08 -0.06 -0.02 -0.04 7.74 7.54 2rhpA1 PRO 918 HA -0.20 0.10 0.39 -0.51 4.44 4.22 2rhpA1 PRO 918 HB2 -0.12 0.02 0.04 -0.04 2.28 2.18 2rhpA1 PRO 918 HB3 -0.22 0.29 0.22 -0.04 2.02 2.27 2rhpA1 PRO 918 HG2 -0.17 -0.01 0.08 -0.04 2.03 1.88 2rhpA1 PRO 918 HG3 -0.24 0.08 0.08 -0.04 2.03 1.92 2rhpA1 PRO 918 HD2 -0.45 0.10 0.16 -0.04 3.68 3.44 2rhpA1 PRO 918 HD3 -1.39 0.15 0.11 -0.04 3.65 2.48 2rhpA1 ASP 919 H -0.15 0.04 -0.21 -0.55 8.40 7.54 2rhpA1 ASP 919 HA -0.06 0.24 0.65 -0.75 4.63 4.70 2rhpA1 ASP 919 HB2 -0.06 -0.06 0.04 -0.04 2.71 2.59 2rhpA1 ASP 919 HB3 -0.04 0.01 0.06 -0.04 2.70 2.69 2rhpA1 GLN 920 H -0.11 0.22 -0.32 -0.55 8.47 7.72 2rhpA1 GLN 920 HA -0.07 0.01 0.24 -0.75 4.36 3.78 2rhpA1 GLN 920 HB2 -0.04 0.15 -0.17 -0.04 2.15 2.05 2rhpA1 GLN 920 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 2rhpA1 GLN 920 HG2 -0.08 0.05 -0.32 -0.04 2.40 2.01 2rhpA1 GLN 920 HG3 -0.06 0.07 -0.10 -0.04 2.39 2.27 2rhpA1 GLN 920 HE21 -0.09 -0.16 0.03 -0.04 6.97 6.71 2rhpA1 GLN 920 HE22 -0.12 0.30 0.09 -0.04 7.69 7.92 2rhpA1 GLU 921 H -0.05 0.00 -0.26 -0.55 8.60 7.75 2rhpA1 GLU 921 HA -0.02 0.10 0.39 -0.75 4.29 4.01 2rhpA1 GLU 921 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.08 2rhpA1 GLU 921 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2rhpA1 GLU 921 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 2rhpA1 GLU 921 HG3 -0.02 0.07 0.01 -0.04 2.34 2.36 2rhpA1 ASP 922 H -0.00 0.25 0.15 -0.55 8.40 8.26 2rhpA1 ASP 922 HA 0.02 0.14 0.75 -0.75 4.63 4.78 2rhpA1 ASP 922 HB2 0.02 0.11 -0.23 -0.04 2.71 2.56 2rhpA1 ASP 922 HB3 0.02 0.08 0.16 -0.04 2.70 2.92 2rhpA1 LEU 923 H 0.02 0.18 -0.08 -0.55 8.37 7.93 2rhpA1 LEU 923 HA 0.02 0.14 0.33 -0.75 4.35 4.09 2rhpA1 LEU 923 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2rhpA1 LEU 923 HB3 0.02 0.07 0.21 -0.04 1.64 1.90 2rhpA1 LEU 923 HG 0.01 0.06 0.06 -0.04 1.64 1.72 2rhpA1 LEU 923 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2rhpA1 LEU 923 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2rhpA1 ASP 924 H 0.04 -0.09 -0.66 -0.55 8.40 7.14 2rhpA1 ASP 924 HA 0.04 0.20 0.60 -0.75 4.63 4.71 2rhpA1 ASP 924 HB2 0.05 0.05 0.15 -0.04 2.71 2.92 2rhpA1 ASP 924 HB3 0.04 0.02 -0.16 -0.04 2.70 2.56 2rhpA1 GLY 925 H 0.05 0.18 0.15 -0.55 8.43 8.26 2rhpA1 GLY 925 HA2 0.06 0.03 0.40 -0.51 4.01 3.99 2rhpA1 GLY 925 HA3 0.07 0.13 0.26 -0.51 4.01 3.96 2rhpA1 ASP 926 H 0.11 -0.02 -0.18 -0.55 8.40 7.76 2rhpA1 ASP 926 HA 0.20 0.36 0.56 -0.75 4.63 4.99 2rhpA1 ASP 926 HB2 0.15 0.06 0.08 -0.04 2.71 2.96 2rhpA1 ASP 926 HB3 0.11 0.01 -0.02 -0.04 2.70 2.77 2rhpA1 GLY 927 H 0.16 -0.00 -0.43 -0.55 8.43 7.61 2rhpA1 GLY 927 HA2 0.19 0.04 0.24 -0.51 4.01 3.97 2rhpA1 GLY 927 HA3 0.47 0.14 0.32 -0.51 4.01 4.43 2rhpA1 ARG 928 H 0.16 -0.02 -0.50 -0.55 8.46 7.54 2rhpA1 ARG 928 HA 0.03 0.26 0.96 -0.75 4.34 4.84 2rhpA1 ARG 928 HB2 0.28 0.09 -0.14 -0.04 1.90 2.09 2rhpA1 ARG 928 HB3 0.16 -0.09 -0.07 -0.04 1.80 1.76 2rhpA1 ARG 928 HG2 0.10 0.02 -0.26 -0.04 1.67 1.49 2rhpA1 ARG 928 HG3 0.15 0.05 0.11 -0.04 1.67 1.94 2rhpA1 ARG 928 HD2 0.29 0.10 0.04 -0.04 3.22 3.61 2rhpA1 ARG 928 HD3 0.18 -0.03 -0.05 -0.04 3.22 3.28 2rhpA1 GLY 929 H -0.02 0.62 0.03 -0.55 8.43 8.51 2rhpA1 GLY 929 HA2 -0.01 0.18 0.26 -0.51 4.01 3.93 2rhpA1 GLY 929 HA3 -0.04 -0.08 0.14 -0.51 4.01 3.52 2rhpA1 ASP 930 H -0.00 0.74 0.34 -0.55 8.40 8.93 2rhpA1 ASP 930 HA 0.02 0.12 0.18 -0.75 4.63 4.20 2rhpA1 ASP 930 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 2rhpA1 ASP 930 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2rhpA1 ILE 931 H -0.02 0.02 -0.57 -0.55 8.25 7.12 2rhpA1 ILE 931 HA -0.01 0.10 0.50 -0.75 4.18 4.03 2rhpA1 ILE 931 HB -0.03 -0.08 0.02 -0.04 1.89 1.77 2rhpA1 ILE 931 HG12 0.00 0.08 -0.03 -0.04 1.49 1.51 2rhpA1 ILE 931 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 2rhpA1 ILE 931 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.66 2rhpA1 ILE 931 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 2rhpA1 CYS 932 H -0.05 0.26 -0.21 -0.55 8.50 7.95 2rhpA1 CYS 932 HA -0.03 0.13 0.68 -0.75 4.58 4.61 2rhpA1 CYS 932 HB2 -0.16 -0.02 -0.02 -0.04 2.97 2.74 2rhpA1 CYS 932 HB3 -0.17 -0.02 -0.02 -0.04 2.97 2.73 2rhpA1 LYS 933 H 0.01 0.32 -0.57 -0.55 8.42 7.62 2rhpA1 LYS 933 HA 0.05 0.13 0.08 -0.75 4.32 3.83 2rhpA1 LYS 933 HB2 0.03 0.07 0.05 -0.04 1.87 1.97 2rhpA1 LYS 933 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 2rhpA1 LYS 933 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 2rhpA1 LYS 933 HG3 0.03 -0.01 -0.42 -0.04 1.46 1.02 2rhpA1 LYS 933 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2rhpA1 LYS 933 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 2rhpA1 LYS 933 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2rhpA1 LYS 933 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 2rhpA1 ASP 934 H 0.03 0.05 -0.09 -0.55 8.40 7.85 2rhpA1 ASP 934 HA 0.05 0.33 1.03 -0.75 4.63 5.29 2rhpA1 ASP 934 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 2rhpA1 ASP 934 HB3 0.03 -0.05 0.16 -0.04 2.70 2.80 2rhpA1 ASP 935 H 0.06 0.21 -0.38 -0.55 8.40 7.74 2rhpA1 ASP 935 HA 0.07 0.17 0.82 -0.75 4.63 4.93 2rhpA1 ASP 935 HB2 0.03 0.09 -0.35 -0.04 2.71 2.44 2rhpA1 ASP 935 HB3 0.03 0.05 0.06 -0.04 2.70 2.79 2rhpA1 PHE 936 H 0.21 0.22 0.01 -0.55 8.34 8.23 2rhpA1 PHE 936 HA -0.01 0.08 0.29 -0.75 4.62 4.22 2rhpA1 PHE 936 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 2rhpA1 PHE 936 HB3 -0.00 0.22 0.05 -0.04 3.06 3.28 2rhpA1 PHE 936 HD2 -0.02 0.11 -0.08 -0.04 7.28 7.25 2rhpA1 PHE 936 HE2 -0.08 0.05 -0.02 -0.04 7.38 7.29 2rhpA1 PHE 936 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 2rhpA1 ASP 937 H 0.12 0.03 -0.37 -0.55 8.40 7.64 2rhpA1 ASP 937 HA -0.09 0.19 0.93 -0.75 4.63 4.91 2rhpA1 ASP 937 HB2 0.06 -0.11 -0.11 -0.04 2.71 2.52 2rhpA1 ASP 937 HB3 0.10 -0.04 -0.19 -0.04 2.70 2.53 2rhpA1 ASN 938 H 0.02 0.36 -0.04 -0.55 8.53 8.33 2rhpA1 ASN 938 HA 0.01 -0.05 0.35 -0.75 4.76 4.31 2rhpA1 ASN 938 HB2 -0.04 0.01 -0.26 -0.04 2.88 2.54 2rhpA1 ASN 938 HB3 -0.01 0.22 -0.14 -0.04 2.79 2.83 2rhpA1 ASN 938 HD21 0.01 -0.03 0.05 -0.04 7.03 7.01 2rhpA1 ASN 938 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 2rhpA1 ASP 939 H 0.04 0.07 -0.16 -0.55 8.40 7.80 2rhpA1 ASP 939 HA 0.03 0.26 0.84 -0.75 4.63 5.01 2rhpA1 ASP 939 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 2rhpA1 ASP 939 HB3 0.06 0.06 0.06 -0.04 2.70 2.84 2rhpA1 ASN 940 H 0.03 0.01 -0.25 -0.55 8.53 7.78 2rhpA1 ASN 940 HA 0.02 -0.02 0.23 -0.75 4.76 4.23 2rhpA1 ASN 940 HB2 0.02 0.00 -0.43 -0.04 2.88 2.43 2rhpA1 ASN 940 HB3 0.02 0.10 -0.00 -0.04 2.79 2.87 2rhpA1 ASN 940 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2rhpA1 ASN 940 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2rhpA1 ILE 941 H 0.04 0.13 -0.78 -0.55 8.25 7.08 2rhpA1 ILE 941 HA 0.03 0.21 0.90 -0.75 4.18 4.56 2rhpA1 ILE 941 HB 0.04 -0.06 -0.01 -0.04 1.89 1.83 2rhpA1 ILE 941 HG12 0.03 0.15 -0.06 -0.04 1.49 1.57 2rhpA1 ILE 941 HG13 0.04 -0.05 -0.05 -0.04 1.21 1.10 2rhpA1 ILE 941 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 2rhpA1 ILE 941 HD13 0.03 0.02 -0.07 -0.04 0.88 0.81 2rhpA1 PRO 942 HA 0.04 0.09 0.43 -0.51 4.44 4.49 2rhpA1 PRO 942 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 2rhpA1 PRO 942 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2rhpA1 PRO 942 HG2 0.02 -0.07 0.08 -0.04 2.03 2.02 2rhpA1 PRO 942 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 2rhpA1 PRO 942 HD2 0.03 0.10 0.22 -0.04 3.68 3.98 2rhpA1 PRO 942 HD3 0.03 0.30 0.18 -0.04 3.65 4.12 2rhpA1 ASP 943 H 0.04 0.59 0.41 -0.55 8.40 8.89 2rhpA1 ASP 943 HA 0.04 -0.01 0.38 -0.75 4.63 4.28 2rhpA1 ASP 943 HB2 0.01 0.37 0.27 -0.04 2.71 3.32 2rhpA1 ASP 943 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 2rhpA1 ILE 944 H 0.00 0.15 -0.01 -0.55 8.25 7.84 2rhpA1 ILE 944 HA -0.02 0.08 0.35 -0.75 4.18 3.85 2rhpA1 ILE 944 HB -0.01 -0.00 -0.07 -0.04 1.89 1.76 2rhpA1 ILE 944 HG12 -0.02 0.00 0.09 -0.04 1.49 1.52 2rhpA1 ILE 944 HG13 -0.00 -0.03 0.14 -0.04 1.21 1.28 2rhpA1 ILE 944 HG23 -0.05 0.01 0.07 -0.04 0.93 0.92 2rhpA1 ILE 944 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 2rhpA1 ASP 945 H 0.02 0.28 -0.24 -0.55 8.40 7.91 2rhpA1 ASP 945 HA 0.02 0.14 0.78 -0.75 4.63 4.82 2rhpA1 ASP 945 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2rhpA1 ASP 945 HB3 0.04 -0.03 0.15 -0.04 2.70 2.81 2rhpA1 ASP 946 H 0.03 0.45 -0.34 -0.55 8.40 7.99 2rhpA1 ASP 946 HA 0.04 0.16 0.77 -0.75 4.63 4.84 2rhpA1 ASP 946 HB2 0.05 0.11 -0.27 -0.04 2.71 2.56 2rhpA1 ASP 946 HB3 0.05 -0.02 0.01 -0.04 2.70 2.70 2rhpA1 VAL 947 H 0.06 0.45 0.19 -0.55 8.24 8.39 2rhpA1 VAL 947 HA 0.06 0.15 0.57 -0.75 4.13 4.15 2rhpA1 VAL 947 HB 0.13 0.20 0.26 -0.04 2.12 2.68 2rhpA1 VAL 947 HG13 -0.00 0.02 0.04 -0.04 0.97 0.99 2rhpA1 VAL 947 HG23 0.15 -0.02 -0.56 -0.04 0.95 0.47 2rhpA1 CYS 948 H 0.09 0.13 -0.32 -0.55 8.50 7.85 2rhpA1 CYS 948 HA 0.09 0.15 0.59 -0.75 4.58 4.66 2rhpA1 CYS 948 HB2 0.10 0.22 0.17 -0.04 2.97 3.41 2rhpA1 CYS 948 HB3 0.10 -0.07 0.12 -0.04 2.97 3.07 2rhpA1 PRO 949 HA 0.07 0.03 0.33 -0.51 4.44 4.37 2rhpA1 PRO 949 HB2 -0.01 -0.06 -0.04 -0.04 2.28 2.13 2rhpA1 PRO 949 HB3 0.03 0.09 0.13 -0.04 2.02 2.22 2rhpA1 PRO 949 HG2 -0.02 -0.10 -0.03 -0.04 2.03 1.84 2rhpA1 PRO 949 HG3 -0.01 0.14 0.01 -0.04 2.03 2.13 2rhpA1 PRO 949 HD2 0.05 0.12 -0.01 -0.04 3.68 3.80 2rhpA1 PRO 949 HD3 0.04 0.45 -0.22 -0.04 3.65 3.88 2rhpA1 GLU 950 H 0.06 0.65 -0.43 -0.55 8.60 8.33 2rhpA1 GLU 950 HA 0.24 0.16 0.78 -0.75 4.29 4.72 2rhpA1 GLU 950 HB2 0.06 -0.07 0.12 -0.04 2.09 2.16 2rhpA1 GLU 950 HB3 0.14 -0.01 0.13 -0.04 1.99 2.20 2rhpA1 GLU 950 HG2 -0.32 0.05 -0.26 -0.04 2.34 1.77 2rhpA1 GLU 950 HG3 -0.09 -0.05 -0.16 -0.04 2.34 2.00 2rhpA1 ASN 951 H 0.13 0.47 -0.36 -0.55 8.53 8.22 2rhpA1 ASN 951 HA 0.42 0.02 0.70 -0.75 4.76 5.15 2rhpA1 ASN 951 HB2 0.12 0.03 -0.16 -0.04 2.88 2.82 2rhpA1 ASN 951 HB3 0.09 0.15 0.17 -0.04 2.79 3.16 2rhpA1 ASN 951 HD21 -0.08 0.05 0.01 -0.04 7.03 6.96 2rhpA1 ASN 951 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 2rhpA1 ASN 952 H 0.60 0.16 0.09 -0.55 8.53 8.84 2rhpA1 ASN 952 HA 0.11 0.10 0.28 -0.75 4.76 4.49 2rhpA1 ASN 952 HB2 0.09 0.05 0.07 -0.04 2.88 3.05 2rhpA1 ASN 952 HB3 0.20 0.16 0.08 -0.04 2.79 3.19 2rhpA1 ASN 952 HD21 0.09 -0.00 0.05 -0.04 7.03 7.13 2rhpA1 ASN 952 HD22 0.23 0.14 0.08 -0.04 7.74 8.14 2rhpA1 ALA 953 H 0.03 -0.04 -0.48 -0.55 8.40 7.36 2rhpA1 ALA 953 HA -0.01 0.24 0.87 -0.75 4.34 4.69 2rhpA1 ALA 953 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.34 2rhpA1 ILE 954 H 0.03 0.39 -0.04 -0.55 8.25 8.08 2rhpA1 ILE 954 HA 0.03 0.14 0.79 -0.75 4.18 4.38 2rhpA1 ILE 954 HB 0.03 -0.01 0.05 -0.04 1.89 1.91 2rhpA1 ILE 954 HG12 -0.09 0.02 0.04 -0.04 1.49 1.41 2rhpA1 ILE 954 HG13 -0.08 -0.04 -0.69 -0.04 1.21 0.36 2rhpA1 ILE 954 HG23 0.18 -0.00 -0.13 -0.04 0.93 0.94 2rhpA1 ILE 954 HD13 -0.38 -0.04 -0.02 -0.04 0.88 0.40 2rhpA1 SER 955 H 0.07 -0.03 0.20 -0.55 8.46 8.15 2rhpA1 SER 955 HA 0.07 -0.00 0.74 -0.75 4.49 4.54 2rhpA1 SER 955 HB2 0.04 0.01 -0.00 -0.04 3.95 3.96 2rhpA1 SER 955 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2rhpA1 GLU 956 H 0.06 -0.01 0.24 -0.55 8.60 8.34 2rhpA1 GLU 956 HA -0.01 0.24 1.00 -0.75 4.29 4.77 2rhpA1 GLU 956 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 2rhpA1 GLU 956 HB3 -0.02 0.12 0.06 -0.04 1.99 2.11 2rhpA1 GLU 956 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 2rhpA1 GLU 956 HG3 0.02 0.15 -0.28 -0.04 2.34 2.19 2rhpA1 THR 957 H -0.17 0.20 0.20 -0.55 8.28 7.97 2rhpA1 THR 957 HA -1.04 0.02 0.68 -0.75 4.39 3.29 2rhpA1 THR 957 HB -0.28 0.07 0.24 -0.04 4.32 4.31 2rhpA1 THR 957 HG23 -0.63 0.04 -0.18 -0.04 1.22 0.41 2rhpA1 ASP 958 H -0.13 0.15 0.09 -0.55 8.40 7.95 2rhpA1 ASP 958 HA -0.02 0.21 0.72 -0.75 4.63 4.79 2rhpA1 ASP 958 HB2 0.00 0.07 -0.26 -0.04 2.71 2.47 2rhpA1 ASP 958 HB3 0.03 -0.02 0.18 -0.04 2.70 2.85 2rhpA1 PHE 959 H 0.20 0.68 0.17 -0.55 8.34 8.83 2rhpA1 PHE 959 HA 0.11 0.14 0.72 -0.75 4.62 4.83 2rhpA1 PHE 959 HB2 0.05 0.20 0.06 -0.04 3.15 3.42 2rhpA1 PHE 959 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 2rhpA1 PHE 959 HD2 0.01 0.10 -0.03 -0.04 7.28 7.32 2rhpA1 PHE 959 HE2 0.11 0.02 -0.20 -0.04 7.38 7.27 2rhpA1 PHE 959 HZ -0.21 -0.01 -0.14 -0.04 7.32 6.92 2rhpA1 ARG 960 H 0.15 0.09 -0.39 -0.55 8.46 7.75 2rhpA1 ARG 960 HA 0.22 -0.03 0.19 -0.75 4.34 3.97 2rhpA1 ARG 960 HB2 0.10 0.04 -0.01 -0.04 1.90 1.99 2rhpA1 ARG 960 HB3 0.09 0.04 -0.11 -0.04 1.80 1.79 2rhpA1 ARG 960 HG2 0.13 -0.04 -0.10 -0.04 1.67 1.62 2rhpA1 ARG 960 HG3 0.12 -0.03 -0.44 -0.04 1.67 1.29 2rhpA1 ARG 960 HD2 0.07 0.04 -0.07 -0.04 3.22 3.23 2rhpA1 ARG 960 HD3 0.09 -0.15 -0.12 -0.04 3.22 2.99 2rhpA1 ASN 961 H 0.15 0.12 -0.23 -0.55 8.53 8.02 2rhpA1 ASN 961 HA -0.04 0.15 0.94 -0.75 4.76 5.06 2rhpA1 ASN 961 HB2 0.24 -0.04 0.12 -0.04 2.88 3.17 2rhpA1 ASN 961 HB3 0.29 0.03 -0.02 -0.04 2.79 3.06 2rhpA1 ASN 961 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 2rhpA1 ASN 961 HD22 0.06 -0.00 0.01 -0.04 7.74 7.76 2rhpA1 PHE 962 H -0.53 0.21 0.09 -0.55 8.34 7.57 2rhpA1 PHE 962 HA -0.44 0.22 0.88 -0.75 4.62 4.53 2rhpA1 PHE 962 HB2 -0.33 -0.02 -0.30 -0.04 3.15 2.47 2rhpA1 PHE 962 HB3 -0.11 0.12 -0.32 -0.04 3.06 2.71 2rhpA1 PHE 962 HD2 -0.18 0.20 -0.38 -0.04 7.28 6.88 2rhpA1 PHE 962 HE2 -0.03 -0.04 -0.10 -0.04 7.38 7.17 2rhpA1 PHE 962 HZ 0.12 -0.01 -0.04 -0.04 7.32 7.35 2rhpA1 GLN 963 H -0.51 0.79 0.26 -0.55 8.47 8.47 2rhpA1 GLN 963 HA -0.06 0.06 0.77 -0.75 4.36 4.38 2rhpA1 GLN 963 HB2 -0.24 0.02 0.02 -0.04 2.15 1.91 2rhpA1 GLN 963 HB3 -0.32 0.01 0.09 -0.04 2.02 1.76 2rhpA1 GLN 963 HG2 -0.07 0.02 -0.35 -0.04 2.40 1.96 2rhpA1 GLN 963 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 2rhpA1 GLN 963 HE21 0.07 0.13 -0.13 -0.04 6.97 6.99 2rhpA1 GLN 963 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 2rhpA1 MET 964 H 0.02 0.16 0.15 -0.55 8.47 8.25 2rhpA1 MET 964 HA 0.02 0.22 0.93 -0.75 4.52 4.94 2rhpA1 MET 964 HB2 0.09 -0.02 0.17 -0.04 2.15 2.35 2rhpA1 MET 964 HB3 0.18 -0.01 -0.02 -0.04 2.03 2.14 2rhpA1 MET 964 HG2 0.37 0.03 -0.12 -0.04 2.63 2.87 2rhpA1 MET 964 HG3 0.11 0.02 0.06 -0.04 2.56 2.71 2rhpA1 MET 964 HE3 0.13 -0.00 -0.02 -0.04 2.10 2.17 2rhpA1 VAL 965 H -0.06 0.80 0.26 -0.55 8.24 8.69 2rhpA1 VAL 965 HA 0.00 0.20 0.82 -0.75 4.13 4.41 2rhpA1 VAL 965 HB -0.10 -0.12 0.13 -0.04 2.12 1.99 2rhpA1 VAL 965 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 2rhpA1 VAL 965 HG23 -0.28 0.05 -0.21 -0.04 0.95 0.46 2rhpA1 PRO 966 HA 0.03 0.14 0.63 -0.51 4.44 4.73 2rhpA1 PRO 966 HB2 0.03 -0.02 0.00 -0.04 2.28 2.26 2rhpA1 PRO 966 HB3 0.04 0.01 -0.00 -0.04 2.02 2.02 2rhpA1 PRO 966 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 2rhpA1 PRO 966 HG3 0.05 0.03 -0.02 -0.04 2.03 2.05 2rhpA1 PRO 966 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2rhpA1 PRO 966 HD3 0.03 0.58 0.28 -0.04 3.65 4.50 2rhpA1 LEU 967 H -0.01 0.57 0.17 -0.55 8.37 8.55 2rhpA1 LEU 967 HA 0.05 0.13 0.47 -0.75 4.35 4.24 2rhpA1 LEU 967 HB2 -0.04 0.06 -0.11 -0.04 1.64 1.51 2rhpA1 LEU 967 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 2rhpA1 LEU 967 HG 0.07 0.06 -0.26 -0.04 1.64 1.47 2rhpA1 LEU 967 HD13 0.26 -0.02 -0.29 -0.04 0.93 0.84 2rhpA1 LEU 967 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.88 2rhpA1 ASP 968 H -0.00 0.09 -0.29 -0.55 8.40 7.65 2rhpA1 ASP 968 HA 0.02 0.09 0.56 -0.75 4.63 4.54 2rhpA1 ASP 968 HB2 -0.02 0.08 -0.16 -0.04 2.71 2.58 2rhpA1 ASP 968 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 2rhpA1 PRO 969 HA 0.03 0.05 0.42 -0.51 4.44 4.43 2rhpA1 PRO 969 HB2 0.03 0.07 -0.05 -0.04 2.28 2.29 2rhpA1 PRO 969 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 2rhpA1 PRO 969 HG2 0.03 0.04 -0.02 -0.04 2.03 2.04 2rhpA1 PRO 969 HG3 0.03 0.13 -0.03 -0.04 2.03 2.12 2rhpA1 PRO 969 HD2 0.03 0.11 -0.06 -0.04 3.68 3.72 2rhpA1 PRO 969 HD3 0.03 0.14 -0.30 -0.04 3.65 3.48 2rhpA1 LYS 970 H 0.03 0.13 0.04 -0.55 8.42 8.07 2rhpA1 LYS 970 HA 0.03 0.12 0.63 -0.75 4.32 4.35 2rhpA1 LYS 970 HB2 0.03 -0.24 0.15 -0.04 1.87 1.77 2rhpA1 LYS 970 HB3 0.04 0.09 -0.10 -0.04 1.79 1.78 2rhpA1 LYS 970 HG2 0.04 -0.00 -0.23 -0.04 1.46 1.23 2rhpA1 LYS 970 HG3 0.04 0.03 -0.18 -0.04 1.46 1.32 2rhpA1 LYS 970 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.57 2rhpA1 LYS 970 HD3 0.05 -0.00 -0.17 -0.04 1.68 1.52 2rhpA1 LYS 970 HE2 0.07 0.10 -0.06 -0.04 2.99 3.06 2rhpA1 LYS 970 HE3 0.07 0.01 -0.54 -0.04 2.99 2.49 2rhpA1 GLY 971 H 0.03 0.19 0.06 -0.55 8.43 8.16 2rhpA1 GLY 971 HA2 0.02 0.21 0.89 -0.51 4.01 4.62 2rhpA1 GLY 971 HA3 0.02 -0.06 0.43 -0.51 4.01 3.89 2rhpA1 THR 972 H 0.02 0.09 0.15 -0.55 8.28 8.00 2rhpA1 THR 972 HA 0.03 0.24 0.81 -0.75 4.39 4.71 2rhpA1 THR 972 HB 0.02 0.02 0.07 -0.04 4.32 4.39 2rhpA1 THR 972 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 2rhpA1 THR 973 H 0.03 0.18 0.06 -0.55 8.28 8.01 2rhpA1 THR 973 HA 0.04 0.04 0.27 -0.75 4.39 3.98 2rhpA1 THR 973 HB 0.06 0.14 0.19 -0.04 4.32 4.67 2rhpA1 THR 973 HG23 0.08 0.00 0.07 -0.04 1.22 1.33 2rhpA1 GLN 974 H 0.04 -0.02 -1.22 -0.55 8.47 6.73 2rhpA1 GLN 974 HA 0.06 0.13 0.62 -0.75 4.36 4.41 2rhpA1 GLN 974 HB2 0.04 -0.09 -0.10 -0.04 2.15 1.96 2rhpA1 GLN 974 HB3 0.03 0.22 0.08 -0.04 2.02 2.31 2rhpA1 GLN 974 HG2 0.04 -0.04 -0.20 -0.04 2.40 2.16 2rhpA1 GLN 974 HG3 0.04 0.03 -0.18 -0.04 2.39 2.23 2rhpA1 GLN 974 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2rhpA1 GLN 974 HE22 0.04 -0.01 -0.08 -0.04 7.69 7.60 2rhpA1 ILE 975 H 0.06 0.30 0.01 -0.55 8.25 8.08 2rhpA1 ILE 975 HA 0.03 0.15 0.84 -0.75 4.18 4.44 2rhpA1 ILE 975 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 2rhpA1 ILE 975 HG12 0.03 -0.02 -0.16 -0.04 1.49 1.30 2rhpA1 ILE 975 HG13 0.06 -0.03 -0.40 -0.04 1.21 0.80 2rhpA1 ILE 975 HG23 0.02 0.03 -0.13 -0.04 0.93 0.80 2rhpA1 ILE 975 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 2rhpA1 ASP 976 H 0.02 0.16 0.01 -0.55 8.40 8.04 2rhpA1 ASP 976 HA 0.02 0.12 0.44 -0.75 4.63 4.46 2rhpA1 ASP 976 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2rhpA1 ASP 976 HB3 0.06 0.10 0.01 -0.04 2.70 2.83 2rhpA1 PRO 977 HA -0.24 -0.00 0.35 -0.51 4.44 4.05 2rhpA1 PRO 977 HB2 -0.21 0.01 -0.19 -0.04 2.28 1.84 2rhpA1 PRO 977 HB3 -0.63 0.01 -0.03 -0.04 2.02 1.33 2rhpA1 PRO 977 HG2 0.15 0.02 -0.13 -0.04 2.03 2.03 2rhpA1 PRO 977 HG3 -0.07 0.17 -0.08 -0.04 2.03 2.01 2rhpA1 PRO 977 HD2 0.08 0.08 0.06 -0.04 3.68 3.86 2rhpA1 PRO 977 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 2rhpA1 ASN 978 H -0.55 0.08 0.10 -0.55 8.53 7.61 2rhpA1 ASN 978 HA -0.06 0.19 0.73 -0.75 4.76 4.87 2rhpA1 ASN 978 HB2 -0.08 0.15 -0.11 -0.04 2.88 2.80 2rhpA1 ASN 978 HB3 -0.15 -0.29 0.20 -0.04 2.79 2.51 2rhpA1 ASN 978 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 2rhpA1 ASN 978 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 2rhpA1 TRP 979 H 0.25 0.21 0.06 -0.55 7.97 7.94 2rhpA1 TRP 979 HA -0.03 0.31 0.96 -0.75 4.62 5.10 2rhpA1 TRP 979 HB2 0.10 0.02 0.04 -0.04 3.23 3.35 2rhpA1 TRP 979 HB3 -0.22 0.04 -0.10 -0.04 3.23 2.90 2rhpA1 TRP 979 HD1 0.09 0.04 -0.14 -0.04 7.22 7.17 2rhpA1 TRP 979 HE1 -0.06 0.04 -0.25 -0.04 10.20 9.88 2rhpA1 TRP 979 HE3 -0.16 0.00 -0.24 -0.04 7.59 7.15 2rhpA1 TRP 979 HZ2 -0.16 0.04 -0.30 -0.04 7.44 6.98 2rhpA1 TRP 979 HZ3 -0.24 0.03 -0.18 -0.04 7.13 6.70 2rhpA1 TRP 979 HH2 -0.23 0.05 -0.37 -0.04 7.19 6.60 2rhpA1 VAL 980 H 0.12 0.61 0.37 -0.55 8.24 8.80 2rhpA1 VAL 980 HA 0.14 0.17 0.94 -0.75 4.13 4.63 2rhpA1 VAL 980 HB 0.01 -0.04 0.19 -0.04 2.12 2.23 2rhpA1 VAL 980 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.79 2rhpA1 VAL 980 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2rhpA1 ILE 981 H 0.15 0.20 0.16 -0.55 8.25 8.21 2rhpA1 ILE 981 HA 0.15 0.27 1.02 -0.75 4.18 4.86 2rhpA1 ILE 981 HB 0.16 -0.01 0.10 -0.04 1.89 2.09 2rhpA1 ILE 981 HG12 0.31 -0.01 -0.05 -0.04 1.49 1.70 2rhpA1 ILE 981 HG13 0.34 0.14 -0.01 -0.04 1.21 1.65 2rhpA1 ILE 981 HG23 0.17 -0.02 -0.08 -0.04 0.93 0.96 2rhpA1 ILE 981 HD13 0.29 0.01 -0.30 -0.04 0.88 0.84 2rhpA1 ARG 982 H 0.13 0.82 0.39 -0.55 8.46 9.26 2rhpA1 ARG 982 HA 0.11 0.17 0.75 -0.75 4.34 4.61 2rhpA1 ARG 982 HB2 0.11 0.05 -0.05 -0.04 1.90 1.97 2rhpA1 ARG 982 HB3 0.10 -0.20 0.13 -0.04 1.80 1.79 2rhpA1 ARG 982 HG2 0.06 0.00 -0.00 -0.04 1.67 1.69 2rhpA1 ARG 982 HG3 0.07 0.08 -0.69 -0.04 1.67 1.09 2rhpA1 ARG 982 HD2 0.05 0.04 -0.18 -0.04 3.22 3.09 2rhpA1 ARG 982 HD3 0.06 -0.12 -0.06 -0.04 3.22 3.06 2rhpA1 HIS 983 H 0.13 0.16 0.18 -0.55 8.41 8.33 2rhpA1 HIS 983 HA 0.08 0.14 0.38 -0.75 4.63 4.47 2rhpA1 HIS 983 HB2 0.09 -0.19 -0.27 -0.04 3.26 2.86 2rhpA1 HIS 983 HB3 0.09 -0.04 -0.10 -0.04 3.20 3.11 2rhpA1 HIS 983 HD2 0.06 0.01 -0.01 -0.04 6.97 6.99 2rhpA1 HIS 983 HE1 0.15 0.01 0.07 -0.04 7.75 7.92 2rhpA1 GLN 984 H 0.15 0.05 -0.19 -0.55 8.47 7.93 2rhpA1 GLN 984 HA 0.11 0.03 0.25 -0.75 4.36 3.99 2rhpA1 GLN 984 HB2 0.13 0.15 -0.07 -0.04 2.15 2.32 2rhpA1 GLN 984 HB3 0.08 0.04 0.23 -0.04 2.02 2.33 2rhpA1 GLN 984 HG2 0.09 0.06 0.01 -0.04 2.40 2.53 2rhpA1 GLN 984 HG3 0.09 0.01 0.05 -0.04 2.39 2.50 2rhpA1 GLN 984 HE21 0.08 -0.02 0.03 -0.04 6.97 7.02 2rhpA1 GLN 984 HE22 0.08 0.06 0.03 -0.04 7.69 7.82 2rhpA1 GLY 985 H 0.14 0.26 -0.35 -0.55 8.43 7.93 2rhpA1 GLY 985 HA2 0.17 0.03 0.17 -0.51 4.01 3.88 2rhpA1 GLY 985 HA3 0.13 -0.02 0.46 -0.51 4.01 4.07 2rhpA1 LYS 986 H 0.06 0.36 -0.24 -0.55 8.42 8.05 2rhpA1 LYS 986 HA 0.07 0.15 0.79 -0.75 4.32 4.58 2rhpA1 LYS 986 HB2 -0.69 0.16 0.16 -0.04 1.87 1.46 2rhpA1 LYS 986 HB3 -0.43 -0.12 0.22 -0.04 1.79 1.43 2rhpA1 LYS 986 HG2 -0.18 0.03 0.08 -0.04 1.46 1.35 2rhpA1 LYS 986 HG3 -0.14 0.14 -0.09 -0.04 1.46 1.33 2rhpA1 LYS 986 HD2 -0.42 -0.06 0.09 -0.04 1.69 1.26 2rhpA1 LYS 986 HD3 -0.20 -0.06 0.14 -0.04 1.68 1.52 2rhpA1 LYS 986 HE2 -0.09 0.06 0.09 -0.04 2.99 3.00 2rhpA1 LYS 986 HE3 -0.33 0.16 0.09 -0.04 2.99 2.87 2rhpA1 GLU 987 H 0.14 0.27 -0.13 -0.55 8.60 8.33 2rhpA1 GLU 987 HA 0.15 0.37 0.76 -0.75 4.29 4.82 2rhpA1 GLU 987 HB2 0.20 -0.12 -0.04 -0.04 2.09 2.10 2rhpA1 GLU 987 HB3 0.20 -0.16 -0.20 -0.04 1.99 1.79 2rhpA1 GLU 987 HG2 0.11 0.04 -0.43 -0.04 2.34 2.02 2rhpA1 GLU 987 HG3 0.15 0.18 -0.19 -0.04 2.34 2.44 2rhpA1 LEU 988 H 0.20 0.63 0.27 -0.55 8.37 8.92 2rhpA1 LEU 988 HA 0.14 0.37 1.09 -0.75 4.35 5.20 2rhpA1 LEU 988 HB2 0.24 -0.02 -0.01 -0.04 1.64 1.81 2rhpA1 LEU 988 HB3 0.20 0.01 -0.01 -0.04 1.64 1.80 2rhpA1 LEU 988 HG -0.10 0.01 -0.14 -0.04 1.64 1.36 2rhpA1 LEU 988 HD13 -0.64 0.01 -0.11 -0.04 0.93 0.15 2rhpA1 LEU 988 HD23 0.07 -0.00 -0.42 -0.04 0.89 0.50 2rhpA1 VAL 989 H 0.10 0.49 0.32 -0.55 8.24 8.61 2rhpA1 VAL 989 HA -0.12 0.33 1.14 -0.75 4.13 4.73 2rhpA1 VAL 989 HB -0.16 -0.07 0.14 -0.04 2.12 1.98 2rhpA1 VAL 989 HG13 -0.40 0.00 -0.28 -0.04 0.97 0.25 2rhpA1 VAL 989 HG23 -0.71 -0.02 -0.17 -0.04 0.95 0.01 2rhpA1 GLN 990 H -0.06 0.73 0.33 -0.55 8.47 8.92 2rhpA1 GLN 990 HA -0.45 0.36 1.07 -0.75 4.36 4.58 2rhpA1 GLN 990 HB2 -0.49 0.02 0.02 -0.04 2.15 1.66 2rhpA1 GLN 990 HB3 -0.26 0.04 0.10 -0.04 2.02 1.86 2rhpA1 GLN 990 HG2 -1.63 -0.06 -0.06 -0.04 2.40 0.62 2rhpA1 GLN 990 HG3 -1.05 0.06 -0.06 -0.04 2.39 1.30 2rhpA1 GLN 990 HE21 -0.17 0.70 -0.06 -0.04 6.97 7.40 2rhpA1 GLN 990 HE22 -0.21 0.16 -0.04 -0.04 7.69 7.56 2rhpA1 THR 991 H -0.28 0.22 0.34 -0.55 8.28 8.02 2rhpA1 THR 991 HA -0.10 0.07 0.57 -0.75 4.39 4.17 2rhpA1 THR 991 HB -0.11 0.02 0.16 -0.04 4.32 4.34 2rhpA1 THR 991 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.97 2rhpA1 ALA 992 H -0.18 -0.06 0.15 -0.55 8.40 7.76 2rhpA1 ALA 992 HA -0.05 0.15 0.37 -0.75 4.34 4.06 2rhpA1 ALA 992 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.24 2rhpA1 ASN 993 H -0.01 0.17 -0.01 -0.55 8.53 8.14 2rhpA1 ASN 993 HA 0.05 0.08 0.45 -0.75 4.76 4.59 2rhpA1 ASN 993 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 2rhpA1 ASN 993 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 2rhpA1 ASN 993 HD21 0.03 0.03 -0.03 -0.04 7.03 7.01 2rhpA1 ASN 993 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 2rhpA1 SER 994 H 0.06 0.10 -0.16 -0.55 8.46 7.92 2rhpA1 SER 994 HA 0.06 0.18 0.31 -0.75 4.49 4.29 2rhpA1 SER 994 HB2 -0.02 0.13 -0.36 -0.04 3.95 3.66 2rhpA1 SER 994 HB3 -0.07 -0.16 -0.50 -0.04 3.93 3.16 2rhpA1 ASP 995 H 0.06 0.59 0.24 -0.55 8.40 8.74 2rhpA1 ASP 995 HA 0.12 0.05 0.54 -0.75 4.63 4.59 2rhpA1 ASP 995 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 2rhpA1 ASP 995 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 2rhpA1 PRO 996 HA -0.45 0.30 0.63 -0.51 4.44 4.42 2rhpA1 PRO 996 HB2 -0.30 0.03 -0.05 -0.04 2.28 1.92 2rhpA1 PRO 996 HB3 -1.64 0.05 0.09 -0.04 2.02 0.48 2rhpA1 PRO 996 HG2 -0.28 -0.11 -0.02 -0.04 2.03 1.58 2rhpA1 PRO 996 HG3 -0.73 0.07 0.02 -0.04 2.03 1.34 2rhpA1 PRO 996 HD2 -0.17 0.06 0.20 -0.04 3.68 3.73 2rhpA1 PRO 996 HD3 -0.66 0.14 0.16 -0.04 3.65 3.25 2rhpA1 GLY 997 H -0.35 0.57 0.37 -0.55 8.43 8.47 2rhpA1 GLY 997 HA2 0.01 0.19 0.70 -0.51 4.01 4.40 2rhpA1 GLY 997 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 2rhpA1 ILE 998 H 0.01 0.52 0.28 -0.55 8.25 8.52 2rhpA1 ILE 998 HA 0.03 0.37 1.06 -0.75 4.18 4.89 2rhpA1 ILE 998 HB -0.26 -0.04 -0.10 -0.04 1.89 1.45 2rhpA1 ILE 998 HG12 0.17 0.02 -0.35 -0.04 1.49 1.28 2rhpA1 ILE 998 HG13 -0.01 0.01 -0.18 -0.04 1.21 0.99 2rhpA1 ILE 998 HG23 -0.17 -0.01 -0.35 -0.04 0.93 0.37 2rhpA1 ILE 998 HD13 -0.49 0.01 -0.21 -0.04 0.88 0.14 2rhpA1 ALA 999 H -0.60 0.56 0.25 -0.55 8.40 8.06 2rhpA1 ALA 999 HA -0.46 0.34 0.89 -0.75 4.34 4.36 2rhpA1 ALA 999 HB3 -2.03 -0.02 0.04 -0.04 1.41 -0.64 2rhpA1 VAL 1000 H -0.33 0.70 0.16 -0.55 8.24 8.22 2rhpA1 VAL 1000 HA -0.24 0.06 1.12 -0.75 4.13 4.32 2rhpA1 VAL 1000 HB -0.42 0.13 -0.07 -0.04 2.12 1.71 2rhpA1 VAL 1000 HG13 -0.85 -0.02 -0.24 -0.04 0.97 -0.18 2rhpA1 VAL 1000 HG23 -0.55 0.04 -0.08 -0.04 0.95 0.32 2rhpA1 GLY 1001 H 0.11 0.45 0.36 -0.55 8.43 8.80 2rhpA1 GLY 1001 HA2 -0.11 0.21 0.75 -0.51 4.01 4.35 2rhpA1 GLY 1001 HA3 0.00 -0.05 0.40 -0.51 4.01 3.85 2rhpA1 PHE 1002 H 0.03 0.10 0.24 -0.55 8.34 8.17 2rhpA1 PHE 1002 HA -0.03 0.23 0.68 -0.75 4.62 4.75 2rhpA1 PHE 1002 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.17 2rhpA1 PHE 1002 HB3 -0.04 0.01 0.01 -0.04 3.06 3.00 2rhpA1 PHE 1002 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.23 2rhpA1 PHE 1002 HE2 -0.04 -0.05 -0.25 -0.04 7.38 7.00 2rhpA1 PHE 1002 HZ -0.05 -0.02 -0.21 -0.04 7.32 7.00 2rhpA1 ASP 1003 H -0.02 -0.04 0.11 -0.55 8.40 7.91 2rhpA1 ASP 1003 HA -0.17 0.07 0.45 -0.75 4.63 4.22 2rhpA1 ASP 1003 HB2 -0.29 -0.06 0.05 -0.04 2.71 2.37 2rhpA1 ASP 1003 HB3 -0.51 0.03 0.03 -0.04 2.70 2.22 2rhpA1 GLU 1004 H -0.44 0.11 0.19 -0.55 8.60 7.92 2rhpA1 GLU 1004 HA -0.17 0.27 0.88 -0.75 4.29 4.52 2rhpA1 GLU 1004 HB2 -0.10 -0.11 -0.03 -0.04 2.09 1.82 2rhpA1 GLU 1004 HB3 -0.00 -0.03 -0.20 -0.04 1.99 1.72 2rhpA1 GLU 1004 HG2 0.04 0.00 -0.15 -0.04 2.34 2.18 2rhpA1 GLU 1004 HG3 -0.03 0.17 -0.32 -0.04 2.34 2.12 2rhpA1 PHE 1005 H 0.15 0.61 0.28 -0.55 8.34 8.83 2rhpA1 PHE 1005 HA 0.01 0.10 0.94 -0.75 4.62 4.91 2rhpA1 PHE 1005 HB2 0.04 0.04 -0.10 -0.04 3.15 3.08 2rhpA1 PHE 1005 HB3 0.02 0.05 -0.14 -0.04 3.06 2.94 2rhpA1 PHE 1005 HD2 -0.09 0.08 -0.10 -0.04 7.28 7.14 2rhpA1 PHE 1005 HE2 -0.35 0.03 -0.23 -0.04 7.38 6.79 2rhpA1 PHE 1005 HZ -1.57 -0.03 -0.16 -0.04 7.32 5.52 2rhpA1 GLY 1006 H 0.18 0.14 0.07 -0.55 8.43 8.28 2rhpA1 GLY 1006 HA2 0.16 0.25 0.82 -0.51 4.01 4.73 2rhpA1 GLY 1006 HA3 0.10 -0.05 0.46 -0.51 4.01 4.02 2rhpA1 SER 1007 H 0.07 0.06 0.17 -0.55 8.46 8.22 2rhpA1 SER 1007 HA -0.01 0.29 0.77 -0.75 4.49 4.78 2rhpA1 SER 1007 HB2 0.05 -0.17 0.14 -0.04 3.95 3.93 2rhpA1 SER 1007 HB3 0.04 0.03 -0.14 -0.04 3.93 3.81 2rhpA1 VAL 1008 H 0.04 0.67 0.41 -0.55 8.24 8.81 2rhpA1 VAL 1008 HA 0.03 0.10 0.77 -0.75 4.13 4.27 2rhpA1 VAL 1008 HB 0.03 -0.02 -0.33 -0.04 2.12 1.75 2rhpA1 VAL 1008 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 2rhpA1 VAL 1008 HG23 -0.50 0.02 -0.13 -0.04 0.95 0.30 2rhpA1 ASP 1009 H -0.01 0.65 0.34 -0.55 8.40 8.83 2rhpA1 ASP 1009 HA -0.12 0.40 0.94 -0.75 4.63 5.10 2rhpA1 ASP 1009 HB2 0.03 -0.05 0.14 -0.04 2.71 2.80 2rhpA1 ASP 1009 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.62 2rhpA1 PHE 1010 H -0.08 0.44 0.25 -0.55 8.34 8.40 2rhpA1 PHE 1010 HA -0.02 0.30 1.12 -0.75 4.62 5.27 2rhpA1 PHE 1010 HB2 -0.08 -0.04 -0.10 -0.04 3.15 2.89 2rhpA1 PHE 1010 HB3 -0.09 -0.06 0.11 -0.04 3.06 2.98 2rhpA1 PHE 1010 HD2 0.10 0.12 -0.03 -0.04 7.28 7.44 2rhpA1 PHE 1010 HE2 0.29 0.04 -0.09 -0.04 7.38 7.58 2rhpA1 PHE 1010 HZ 0.17 -0.01 -0.13 -0.04 7.32 7.30 2rhpA1 SER 1011 H 0.02 0.76 0.42 -0.55 8.46 9.10 2rhpA1 SER 1011 HA -0.71 0.18 1.04 -0.75 4.49 4.25 2rhpA1 SER 1011 HB2 -0.22 0.11 0.17 -0.04 3.95 3.98 2rhpA1 SER 1011 HB3 0.17 -0.12 0.06 -0.04 3.93 3.99 2rhpA1 GLY 1012 H -2.47 0.35 0.37 -0.55 8.43 6.13 2rhpA1 GLY 1012 HA2 -0.78 0.30 0.72 -0.51 4.01 3.75 2rhpA1 GLY 1012 HA3 -2.17 -0.04 0.25 -0.51 4.01 1.54 2rhpA1 THR 1013 H -0.32 0.81 0.29 -0.55 8.28 8.52 2rhpA1 THR 1013 HA -0.02 0.29 1.26 -0.75 4.39 5.16 2rhpA1 THR 1013 HB -0.02 -0.13 0.13 -0.04 4.32 4.25 2rhpA1 THR 1013 HG23 0.06 0.01 -0.18 -0.04 1.22 1.08 2rhpA1 PHE 1014 H 0.46 0.91 0.46 -0.55 8.34 9.62 2rhpA1 PHE 1014 HA 0.22 0.21 0.93 -0.75 4.62 5.22 2rhpA1 PHE 1014 HB2 0.73 -0.03 -0.04 -0.04 3.15 3.77 2rhpA1 PHE 1014 HB3 0.54 -0.04 0.13 -0.04 3.06 3.65 2rhpA1 PHE 1014 HD2 0.21 -0.00 -0.09 -0.04 7.28 7.35 2rhpA1 PHE 1014 HE2 -0.73 -0.04 -0.09 -0.04 7.38 6.48 2rhpA1 PHE 1014 HZ -1.66 0.08 -0.09 -0.04 7.32 5.60 2rhpA1 TYR 1015 H -0.57 0.34 0.27 -0.55 8.29 7.77 2rhpA1 TYR 1015 HA -0.27 0.26 0.69 -0.75 4.56 4.49 2rhpA1 TYR 1015 HB2 -0.08 0.09 -0.28 -0.04 3.06 2.74 2rhpA1 TYR 1015 HB3 -0.15 -0.05 0.03 -0.04 2.98 2.77 2rhpA1 TYR 1015 HD2 -0.27 -0.04 -0.41 -0.04 7.15 6.39 2rhpA1 TYR 1015 HE2 -0.11 0.05 -0.24 -0.04 6.85 6.51 2rhpA1 VAL 1016 H -0.80 0.22 0.17 -0.55 8.24 7.28 2rhpA1 VAL 1016 HA -0.47 0.24 1.07 -0.75 4.13 4.21 2rhpA1 VAL 1016 HB -0.63 -0.03 0.24 -0.04 2.12 1.65 2rhpA1 VAL 1016 HG13 -0.30 0.04 -0.10 -0.04 0.97 0.56 2rhpA1 VAL 1016 HG23 -1.69 -0.00 -0.10 -0.04 0.95 -0.89 2rhpA1 ASN 1017 H -0.07 0.45 0.28 -0.55 8.53 8.65 2rhpA1 ASN 1017 HA -0.18 0.02 0.34 -0.75 4.76 4.18 2rhpA1 ASN 1017 HB2 -0.37 -0.01 0.07 -0.04 2.88 2.53 2rhpA1 ASN 1017 HB3 0.16 0.03 0.19 -0.04 2.79 3.12 2rhpA1 ASN 1017 HD21 0.10 -0.00 0.04 -0.04 7.03 7.12 2rhpA1 ASN 1017 HD22 0.21 -0.01 0.05 -0.04 7.74 7.95 2rhpA1 THR 1018 H -0.61 0.69 0.04 -0.55 8.28 7.86 2rhpA1 THR 1018 HA -0.06 0.05 0.52 -0.75 4.39 4.15 2rhpA1 THR 1018 HB -0.04 0.11 -0.21 -0.04 4.32 4.15 2rhpA1 THR 1018 HG23 -0.09 0.02 -0.32 -0.04 1.22 0.79 2rhpA1 ASP 1019 H 0.01 0.06 0.16 -0.55 8.40 8.09 2rhpA1 ASP 1019 HA -0.10 0.35 1.12 -0.75 4.63 5.25 2rhpA1 ASP 1019 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 2rhpA1 ASP 1019 HB3 0.08 0.03 0.09 -0.04 2.70 2.86 2rhpA1 ARG 1020 H -0.01 -0.03 0.04 -0.55 8.46 7.92 2rhpA1 ARG 1020 HA -0.00 0.04 0.58 -0.75 4.34 4.20 2rhpA1 ARG 1020 HB2 0.00 0.02 -0.03 -0.04 1.90 1.86 2rhpA1 ARG 1020 HB3 -0.00 0.00 0.10 -0.04 1.80 1.85 2rhpA1 ARG 1020 HG2 -0.00 -0.07 0.13 -0.04 1.67 1.68 2rhpA1 ARG 1020 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 2rhpA1 ARG 1020 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 2rhpA1 ARG 1020 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 2rhpA1 ASP 1021 H -0.01 0.08 0.20 -0.55 8.40 8.12 2rhpA1 ASP 1021 HA 0.01 0.00 0.35 -0.75 4.63 4.23 2rhpA1 ASP 1021 HB2 0.05 -0.03 -0.72 -0.04 2.71 1.96 2rhpA1 ASP 1021 HB3 0.11 0.02 0.12 -0.04 2.70 2.90 2rhpA1 ASP 1022 H 0.04 0.12 0.13 -0.55 8.40 8.14 2rhpA1 ASP 1022 HA -0.34 0.21 0.73 -0.75 4.63 4.47 2rhpA1 ASP 1022 HB2 -0.31 -0.16 0.25 -0.04 2.71 2.45 2rhpA1 ASP 1022 HB3 -0.20 0.11 -0.14 -0.04 2.70 2.42 2rhpA1 ASP 1023 H 0.17 0.13 0.04 -0.55 8.40 8.19 2rhpA1 ASP 1023 HA -0.30 0.24 0.87 -0.75 4.63 4.67 2rhpA1 ASP 1023 HB2 0.21 0.16 -0.06 -0.04 2.71 2.98 2rhpA1 ASP 1023 HB3 0.09 0.08 0.23 -0.04 2.70 3.06 2rhpA1 TYR 1024 H 0.18 0.48 0.13 -0.55 8.29 8.53 2rhpA1 TYR 1024 HA 0.25 0.28 0.19 -0.75 4.56 4.53 2rhpA1 TYR 1024 HB2 0.16 0.06 0.12 -0.04 3.06 3.36 2rhpA1 TYR 1024 HB3 0.35 -0.01 -0.18 -0.04 2.98 3.11 2rhpA1 TYR 1024 HD2 -0.41 -0.06 -0.18 -0.04 7.15 6.46 2rhpA1 TYR 1024 HE2 -1.14 0.02 -0.10 -0.04 6.85 5.59 2rhpA1 ALA 1025 H 0.48 0.34 0.31 -0.55 8.40 8.98 2rhpA1 ALA 1025 HA 0.39 0.17 0.35 -0.75 4.34 4.50 2rhpA1 ALA 1025 HB3 0.43 0.01 0.12 -0.04 1.41 1.92 2rhpA1 GLY 1026 H 0.65 0.38 0.34 -0.55 8.43 9.25 2rhpA1 GLY 1026 HA2 0.14 -0.04 0.34 -0.51 4.01 3.94 2rhpA1 GLY 1026 HA3 0.10 0.46 0.99 -0.51 4.01 5.05 2rhpA1 PHE 1027 H -0.62 0.49 0.38 -0.55 8.34 8.03 2rhpA1 PHE 1027 HA -0.07 -0.01 1.10 -0.75 4.62 4.89 2rhpA1 PHE 1027 HB2 0.11 0.22 0.18 -0.04 3.15 3.61 2rhpA1 PHE 1027 HB3 -0.57 -0.04 -0.06 -0.04 3.06 2.35 2rhpA1 PHE 1027 HD2 -0.62 0.02 -0.23 -0.04 7.28 6.41 2rhpA1 PHE 1027 HE2 -0.36 -0.01 -0.09 -0.04 7.38 6.87 2rhpA1 PHE 1027 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 2rhpA1 VAL 1028 H 0.15 0.33 0.01 -0.55 8.24 8.18 2rhpA1 VAL 1028 HA 0.02 0.23 1.17 -0.75 4.13 4.79 2rhpA1 VAL 1028 HB 0.04 0.18 -0.01 -0.04 2.12 2.28 2rhpA1 VAL 1028 HG13 -0.16 -0.03 -0.31 -0.04 0.97 0.44 2rhpA1 VAL 1028 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.54 2rhpA1 PHE 1029 H -0.09 0.67 0.26 -0.55 8.34 8.62 2rhpA1 PHE 1029 HA 0.14 0.25 0.55 -0.75 4.62 4.80 2rhpA1 PHE 1029 HB2 0.06 -0.06 0.02 -0.04 3.15 3.13 2rhpA1 PHE 1029 HB3 0.27 0.02 -0.07 -0.04 3.06 3.24 2rhpA1 PHE 1029 HD2 -0.10 -0.01 -0.26 -0.04 7.28 6.87 2rhpA1 PHE 1029 HE2 -0.70 0.02 -0.16 -0.04 7.38 6.50 2rhpA1 PHE 1029 HZ -0.35 0.01 -0.11 -0.04 7.32 6.82 2rhpA1 GLY 1030 H 0.33 0.16 -0.13 -0.55 8.43 8.24 2rhpA1 GLY 1030 HA2 0.25 -0.00 -0.22 -0.51 4.01 3.53 2rhpA1 GLY 1030 HA3 0.31 0.00 0.32 -0.51 4.01 4.14 2rhpA1 TYR 1031 H 0.21 0.61 -0.23 -0.55 8.29 8.33 2rhpA1 TYR 1031 HA -0.01 0.12 0.51 -0.75 4.56 4.42 2rhpA1 TYR 1031 HB2 -0.10 -0.02 -0.18 -0.04 3.06 2.71 2rhpA1 TYR 1031 HB3 -0.05 -0.07 -0.08 -0.04 2.98 2.74 2rhpA1 TYR 1031 HD2 -0.33 -0.02 -0.36 -0.04 7.15 6.39 2rhpA1 TYR 1031 HE2 -0.22 0.05 -0.25 -0.04 6.85 6.40 2rhpA1 GLN 1032 H -0.64 0.50 0.42 -0.55 8.47 8.21 2rhpA1 GLN 1032 HA -0.14 0.14 0.83 -0.75 4.36 4.45 2rhpA1 GLN 1032 HB2 -0.43 -0.04 0.21 -0.04 2.15 1.85 2rhpA1 GLN 1032 HB3 -0.23 -0.10 0.06 -0.04 2.02 1.72 2rhpA1 GLN 1032 HG2 -0.12 0.04 -0.14 -0.04 2.40 2.14 2rhpA1 GLN 1032 HG3 -0.25 0.26 -0.30 -0.04 2.39 2.06 2rhpA1 GLN 1032 HE21 0.15 0.11 -0.20 -0.04 6.97 6.99 2rhpA1 GLN 1032 HE22 0.07 0.49 -0.19 -0.04 7.69 8.01 2rhpA1 SER 1033 H -0.54 0.33 0.37 -0.55 8.46 8.07 2rhpA1 SER 1033 HA -0.25 0.33 0.58 -0.75 4.49 4.40 2rhpA1 SER 1033 HB2 -0.10 0.10 0.19 -0.04 3.95 4.10 2rhpA1 SER 1033 HB3 -0.15 0.06 -0.06 -0.04 3.93 3.73 2rhpA1 SER 1034 H -0.02 0.75 0.14 -0.55 8.46 8.78 2rhpA1 SER 1034 HA 0.13 0.14 0.32 -0.75 4.49 4.33 2rhpA1 SER 1034 HB2 0.13 0.01 0.04 -0.04 3.95 4.09 2rhpA1 SER 1034 HB3 0.14 0.05 -0.09 -0.04 3.93 3.99 2rhpA1 SER 1035 H -0.08 -0.03 -0.61 -0.55 8.46 7.19 2rhpA1 SER 1035 HA -0.04 0.20 0.84 -0.75 4.49 4.74 2rhpA1 SER 1035 HB2 -0.06 0.04 -0.03 -0.04 3.95 3.86 2rhpA1 SER 1035 HB3 -0.05 0.07 0.19 -0.04 3.93 4.10 2rhpA1 ARG 1036 H -0.19 0.33 -0.25 -0.55 8.46 7.80 2rhpA1 ARG 1036 HA -0.32 0.51 0.97 -0.75 4.34 4.74 2rhpA1 ARG 1036 HB2 -0.50 -0.25 0.25 -0.04 1.90 1.36 2rhpA1 ARG 1036 HB3 -1.22 0.10 0.09 -0.04 1.80 0.73 2rhpA1 ARG 1036 HG2 0.00 0.13 -0.07 -0.04 1.67 1.69 2rhpA1 ARG 1036 HG3 -0.14 -0.19 -0.53 -0.04 1.67 0.77 2rhpA1 ARG 1036 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.09 2rhpA1 ARG 1036 HD3 -0.16 -0.08 -0.06 -0.04 3.22 2.88 2rhpA1 PHE 1037 H -0.59 0.31 0.17 -0.55 8.34 7.68 2rhpA1 PHE 1037 HA -0.48 0.29 0.31 -0.75 4.62 3.98 2rhpA1 PHE 1037 HB2 -0.13 0.10 -0.10 -0.04 3.15 2.98 2rhpA1 PHE 1037 HB3 -0.40 0.05 0.02 -0.04 3.06 2.69 2rhpA1 PHE 1037 HD2 -0.24 0.15 -0.53 -0.04 7.28 6.61 2rhpA1 PHE 1037 HE2 -0.15 0.09 -0.27 -0.04 7.38 7.01 2rhpA1 PHE 1037 HZ -0.04 -0.00 -0.22 -0.04 7.32 7.01 2rhpA1 TYR 1038 H -0.15 0.59 0.22 -0.55 8.29 8.40 2rhpA1 TYR 1038 HA -0.32 0.15 0.99 -0.75 4.56 4.62 2rhpA1 TYR 1038 HB2 -1.99 0.00 0.03 -0.04 3.06 1.06 2rhpA1 TYR 1038 HB3 -1.15 0.02 -0.01 -0.04 2.98 1.81 2rhpA1 TYR 1038 HD2 -0.22 0.07 -0.07 -0.04 7.15 6.89 2rhpA1 TYR 1038 HE2 0.11 0.04 -0.02 -0.04 6.85 6.94 2rhpA1 VAL 1039 H -0.16 0.60 0.26 -0.55 8.24 8.40 2rhpA1 VAL 1039 HA -0.16 0.19 1.07 -0.75 4.13 4.48 2rhpA1 VAL 1039 HB 0.13 -0.01 -0.32 -0.04 2.12 1.89 2rhpA1 VAL 1039 HG13 -0.23 -0.00 -0.17 -0.04 0.97 0.53 2rhpA1 VAL 1039 HG23 -0.59 -0.01 -0.39 -0.04 0.95 -0.08 2rhpA1 VAL 1040 H -0.51 0.69 0.30 -0.55 8.24 8.17 2rhpA1 VAL 1040 HA -0.20 0.47 1.19 -0.75 4.13 4.84 2rhpA1 VAL 1040 HB -1.55 -0.11 0.24 -0.04 2.12 0.65 2rhpA1 VAL 1040 HG13 -0.19 0.01 -0.10 -0.04 0.97 0.66 2rhpA1 VAL 1040 HG23 -0.13 -0.02 -0.09 -0.04 0.95 0.66 2rhpA1 MET 1041 H -0.10 0.40 0.26 -0.55 8.47 8.48 2rhpA1 MET 1041 HA 0.13 0.36 1.12 -0.75 4.52 5.38 2rhpA1 MET 1041 HB2 0.27 -0.05 -0.08 -0.04 2.15 2.25 2rhpA1 MET 1041 HB3 -0.16 -0.06 -0.31 -0.04 2.03 1.46 2rhpA1 MET 1041 HG2 -0.08 -0.06 -0.01 -0.04 2.63 2.44 2rhpA1 MET 1041 HG3 -0.05 0.03 -0.26 -0.04 2.56 2.24 2rhpA1 MET 1041 HE3 -1.15 -0.03 -0.26 -0.04 2.10 0.62 2rhpA1 TRP 1042 H 0.51 0.36 0.28 -0.55 7.97 8.56 2rhpA1 TRP 1042 HA 0.07 0.36 0.98 -0.75 4.62 5.27 2rhpA1 TRP 1042 HB2 -0.12 -0.05 -0.28 -0.04 3.23 2.75 2rhpA1 TRP 1042 HB3 -0.12 -0.04 0.05 -0.04 3.23 3.08 2rhpA1 TRP 1042 HD1 -0.02 0.22 -0.25 -0.04 7.22 7.13 2rhpA1 TRP 1042 HE1 -0.08 0.33 -0.03 -0.04 10.20 10.39 2rhpA1 TRP 1042 HE3 -0.89 -0.01 -0.12 -0.04 7.59 6.52 2rhpA1 TRP 1042 HZ2 -0.16 0.10 -0.40 -0.04 7.44 6.94 2rhpA1 TRP 1042 HZ3 -0.57 -0.01 -0.09 -0.04 7.13 6.42 2rhpA1 TRP 1042 HH2 -1.40 0.01 -0.13 -0.04 7.19 5.63 2rhpA1 LYS 1043 H 0.27 0.41 0.13 -0.55 8.42 8.68 2rhpA1 LYS 1043 HA -0.17 0.31 0.67 -0.75 4.32 4.37 2rhpA1 LYS 1043 HB2 -1.43 -0.03 -0.13 -0.04 1.87 0.24 2rhpA1 LYS 1043 HB3 -0.38 0.12 -0.23 -0.04 1.79 1.25 2rhpA1 LYS 1043 HG2 -0.50 0.01 -0.12 -0.04 1.46 0.81 2rhpA1 LYS 1043 HG3 -0.78 -0.16 0.05 -0.04 1.46 0.53 2rhpA1 LYS 1043 HD2 -1.76 -0.10 -0.04 -0.04 1.69 -0.26 2rhpA1 LYS 1043 HD3 -0.84 0.03 -0.23 -0.04 1.68 0.60 2rhpA1 LYS 1043 HE2 -0.15 -0.02 0.10 -0.04 2.99 2.89 2rhpA1 LYS 1043 HE3 -0.25 0.30 0.04 -0.04 2.99 3.04 2rhpA1 GLN 1044 H -0.67 0.32 -0.04 -0.55 8.47 7.54 2rhpA1 GLN 1044 HA -1.11 -0.09 0.67 -0.75 4.36 3.07 2rhpA1 GLN 1044 HB2 -3.21 0.02 0.05 -0.04 2.15 -1.03 2rhpA1 GLN 1044 HB3 -1.02 -0.09 0.18 -0.04 2.02 1.04 2rhpA1 GLN 1044 HG2 -0.56 -0.06 -0.23 -0.04 2.40 1.51 2rhpA1 GLN 1044 HG3 -0.81 0.13 0.06 -0.04 2.39 1.73 2rhpA1 GLN 1044 HE21 -0.17 -0.15 -0.01 -0.04 6.97 6.60 2rhpA1 GLN 1044 HE22 -0.42 0.69 0.24 -0.04 7.69 8.15 2rhpA1 VAL 1045 H -0.40 0.47 0.17 -0.55 8.24 7.93 2rhpA1 VAL 1045 HA -0.20 0.15 1.01 -0.75 4.13 4.33 2rhpA1 VAL 1045 HB -0.16 -0.02 0.09 -0.04 2.12 1.99 2rhpA1 VAL 1045 HG13 -0.11 0.03 -0.01 -0.04 0.97 0.84 2rhpA1 VAL 1045 HG23 -0.24 -0.01 -0.13 -0.04 0.95 0.54 2rhpA1 THR 1046 H -0.15 0.10 0.10 -0.55 8.28 7.78 2rhpA1 THR 1046 HA -0.17 0.29 0.48 -0.75 4.39 4.23 2rhpA1 THR 1046 HB -0.22 -0.03 0.16 -0.04 4.32 4.19 2rhpA1 THR 1046 HG23 -0.69 0.01 -0.22 -0.04 1.22 0.28 2rhpA1 GLN 1047 H 0.01 0.68 0.32 -0.55 8.47 8.93 2rhpA1 GLN 1047 HA 0.09 0.01 0.73 -0.75 4.36 4.43 2rhpA1 GLN 1047 HB2 0.10 0.05 -0.13 -0.04 2.15 2.13 2rhpA1 GLN 1047 HB3 0.24 0.06 0.03 -0.04 2.02 2.31 2rhpA1 GLN 1047 HG2 0.43 0.09 -0.52 -0.04 2.40 2.37 2rhpA1 GLN 1047 HG3 0.21 -0.05 -0.02 -0.04 2.39 2.49 2rhpA1 GLN 1047 HE21 0.34 -0.07 -0.04 -0.04 6.97 7.17 2rhpA1 GLN 1047 HE22 0.33 0.04 -0.05 -0.04 7.69 7.98 2rhpA1 THR 1048 H 0.18 0.10 0.12 -0.55 8.28 8.13 2rhpA1 THR 1048 HA 0.32 0.09 0.92 -0.75 4.39 4.97 2rhpA1 THR 1048 HB 0.48 -0.05 0.04 -0.04 4.32 4.75 2rhpA1 THR 1048 HG23 0.17 -0.02 0.06 -0.04 1.22 1.40 2rhpA1 TYR 1049 H -0.13 0.65 0.37 -0.55 8.29 8.62 2rhpA1 TYR 1049 HA -1.29 0.02 0.36 -0.75 4.56 2.90 2rhpA1 TYR 1049 HB2 -1.95 0.06 0.14 -0.04 3.06 1.28 2rhpA1 TYR 1049 HB3 -0.73 0.02 0.15 -0.04 2.98 2.37 2rhpA1 TYR 1049 HD2 -1.93 0.12 0.01 -0.04 7.15 5.31 2rhpA1 TYR 1049 HE2 -1.15 0.03 -0.03 -0.04 6.85 5.66 2rhpA1 TRP 1050 H -1.66 0.12 0.11 -0.55 7.97 6.00 2rhpA1 TRP 1050 HA -0.30 0.17 0.33 -0.75 4.62 4.06 2rhpA1 TRP 1050 HB2 -0.25 -0.03 0.20 -0.04 3.23 3.11 2rhpA1 TRP 1050 HB3 -0.26 0.04 0.10 -0.04 3.23 3.07 2rhpA1 TRP 1050 HD1 -0.29 -0.02 -0.13 -0.04 7.22 6.74 2rhpA1 TRP 1050 HE1 -0.14 0.00 -0.05 -0.04 10.20 9.97 2rhpA1 TRP 1050 HE3 -0.26 0.07 0.04 -0.04 7.59 7.39 2rhpA1 TRP 1050 HZ2 0.16 0.01 -0.05 -0.04 7.44 7.52 2rhpA1 TRP 1050 HZ3 0.14 0.04 -0.03 -0.04 7.13 7.24 2rhpA1 TRP 1050 HH2 0.29 0.03 -0.04 -0.04 7.19 7.42 2rhpA1 GLU 1051 H -1.03 0.18 -0.65 -0.55 8.60 6.56 2rhpA1 GLU 1051 HA -0.20 0.09 0.82 -0.75 4.29 4.25 2rhpA1 GLU 1051 HB2 -0.78 -0.08 -0.02 -0.04 2.09 1.16 2rhpA1 GLU 1051 HB3 -0.16 0.22 0.05 -0.04 1.99 2.06 2rhpA1 GLU 1051 HG2 -0.07 0.06 -0.00 -0.04 2.34 2.29 2rhpA1 GLU 1051 HG3 -0.10 -0.06 0.07 -0.04 2.34 2.21 2rhpA1 ASP 1052 H -0.10 0.13 -0.02 -0.55 8.40 7.87 2rhpA1 ASP 1052 HA -0.10 0.06 0.24 -0.75 4.63 4.08 2rhpA1 ASP 1052 HB2 -0.05 0.01 -0.12 -0.04 2.71 2.51 2rhpA1 ASP 1052 HB3 -0.04 0.00 0.01 -0.04 2.70 2.62 2rhpA1 GLN 1053 H -0.08 -0.02 -0.30 -0.55 8.47 7.52 2rhpA1 GLN 1053 HA -0.08 0.22 0.29 -0.75 4.36 4.03 2rhpA1 GLN 1053 HB2 -0.06 -0.03 -0.04 -0.04 2.15 1.98 2rhpA1 GLN 1053 HB3 -0.08 0.02 -0.02 -0.04 2.02 1.90 2rhpA1 GLN 1053 HG2 -0.04 -0.10 -0.10 -0.04 2.40 2.11 2rhpA1 GLN 1053 HG3 -0.04 -0.00 -0.04 -0.04 2.39 2.27 2rhpA1 GLN 1053 HE21 -0.03 0.04 -0.10 -0.04 6.97 6.85 2rhpA1 GLN 1053 HE22 -0.03 -0.11 -0.24 -0.04 7.69 7.27 2rhpA1 PRO 1054 HA -0.14 0.00 0.34 -0.51 4.44 4.13 2rhpA1 PRO 1054 HB2 -0.31 0.07 -0.06 -0.04 2.28 1.94 2rhpA1 PRO 1054 HB3 -0.66 -0.03 0.05 -0.04 2.02 1.33 2rhpA1 PRO 1054 HG2 -0.23 0.10 0.04 -0.04 2.03 1.90 2rhpA1 PRO 1054 HG3 -0.75 -0.12 -0.12 -0.04 2.03 1.00 2rhpA1 PRO 1054 HD2 -0.14 0.27 0.25 -0.04 3.68 4.02 2rhpA1 PRO 1054 HD3 -0.23 -0.07 -0.01 -0.04 3.65 3.31 2rhpA1 THR 1055 H -0.12 0.27 -0.06 -0.55 8.28 7.83 2rhpA1 THR 1055 HA -0.07 0.13 0.87 -0.75 4.39 4.57 2rhpA1 THR 1055 HB -0.09 0.09 -0.01 -0.04 4.32 4.27 2rhpA1 THR 1055 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.01 2rhpA1 ARG 1056 H -0.08 0.03 0.14 -0.55 8.46 7.99 2rhpA1 ARG 1056 HA -0.17 0.11 0.36 -0.75 4.34 3.89 2rhpA1 ARG 1056 HB2 -0.07 -0.02 0.14 -0.04 1.90 1.91 2rhpA1 ARG 1056 HB3 -0.21 -0.02 -0.01 -0.04 1.80 1.52 2rhpA1 ARG 1056 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.50 2rhpA1 ARG 1056 HG3 -0.40 -0.00 -0.04 -0.04 1.67 1.19 2rhpA1 ARG 1056 HD2 -0.08 0.06 0.03 -0.04 3.22 3.18 2rhpA1 ARG 1056 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2rhpA1 ALA 1057 H -0.27 0.19 0.13 -0.55 8.40 7.91 2rhpA1 ALA 1057 HA 0.18 0.20 0.88 -0.75 4.34 4.85 2rhpA1 ALA 1057 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2rhpA1 TYR 1058 H 0.33 0.27 0.03 -0.55 8.29 8.36 2rhpA1 TYR 1058 HA 0.23 0.09 0.88 -0.75 4.56 5.01 2rhpA1 TYR 1058 HB2 0.13 0.06 0.14 -0.04 3.06 3.35 2rhpA1 TYR 1058 HB3 0.11 0.02 -0.07 -0.04 2.98 3.00 2rhpA1 TYR 1058 HD2 0.18 0.04 -0.06 -0.04 7.15 7.27 2rhpA1 TYR 1058 HE2 0.09 0.01 -0.08 -0.04 6.85 6.83 2rhpA1 GLY 1059 H 0.58 0.38 0.07 -0.55 8.43 8.90 2rhpA1 GLY 1059 HA2 0.08 0.13 0.79 -0.51 4.01 4.50 2rhpA1 GLY 1059 HA3 -0.25 0.08 0.34 -0.51 4.01 3.67 2rhpA1 TYR 1060 H 0.19 0.17 0.17 -0.55 8.29 8.27 2rhpA1 TYR 1060 HA -0.04 -0.02 0.67 -0.75 4.56 4.41 2rhpA1 TYR 1060 HB2 -0.25 -0.00 0.08 -0.04 3.06 2.84 2rhpA1 TYR 1060 HB3 -0.08 0.19 0.01 -0.04 2.98 3.07 2rhpA1 TYR 1060 HD2 -0.08 0.08 -0.05 -0.04 7.15 7.06 2rhpA1 TYR 1060 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 2rhpA1 SER 1061 H 0.04 -0.01 0.12 -0.55 8.46 8.06 2rhpA1 SER 1061 HA -0.03 0.11 0.32 -0.75 4.49 4.13 2rhpA1 SER 1061 HB2 -0.04 0.09 -0.03 -0.04 3.95 3.92 2rhpA1 SER 1061 HB3 -0.11 -0.24 -0.16 -0.04 3.93 3.38 2rhpA1 GLY 1062 H 0.26 0.30 0.10 -0.55 8.43 8.55 2rhpA1 GLY 1062 HA2 0.02 0.36 0.24 -0.51 4.01 4.13 2rhpA1 GLY 1062 HA3 -0.23 0.11 0.73 -0.51 4.01 4.11 2rhpA1 VAL 1063 H -0.62 0.05 0.15 -0.55 8.24 7.26 2rhpA1 VAL 1063 HA -0.37 0.21 0.75 -0.75 4.13 3.97 2rhpA1 VAL 1063 HB -0.31 -0.11 0.05 -0.04 2.12 1.71 2rhpA1 VAL 1063 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 2rhpA1 VAL 1063 HG23 -1.54 0.00 -0.04 -0.04 0.95 -0.67 2rhpA1 SER 1064 H -0.10 0.72 0.43 -0.55 8.46 8.96 2rhpA1 SER 1064 HA -0.25 0.20 1.15 -0.75 4.49 4.84 2rhpA1 SER 1064 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 2rhpA1 SER 1064 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 2rhpA1 LEU 1065 H 0.09 0.87 0.43 -0.55 8.37 9.21 2rhpA1 LEU 1065 HA 0.04 0.28 1.12 -0.75 4.35 5.04 2rhpA1 LEU 1065 HB2 0.39 -0.01 0.03 -0.04 1.64 2.01 2rhpA1 LEU 1065 HB3 0.24 -0.18 0.20 -0.04 1.64 1.87 2rhpA1 LEU 1065 HG 0.13 -0.03 -0.05 -0.04 1.64 1.65 2rhpA1 LEU 1065 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.83 2rhpA1 LEU 1065 HD23 0.13 0.04 -0.08 -0.04 0.89 0.93 2rhpA1 LYS 1066 H -0.05 0.75 0.37 -0.55 8.42 8.94 2rhpA1 LYS 1066 HA -0.01 0.11 1.18 -0.75 4.32 4.85 2rhpA1 LYS 1066 HB2 -0.14 -0.01 -0.02 -0.04 1.87 1.66 2rhpA1 LYS 1066 HB3 -0.11 0.04 -0.07 -0.04 1.79 1.61 2rhpA1 LYS 1066 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.23 2rhpA1 LYS 1066 HG3 -0.04 -0.16 -0.49 -0.04 1.46 0.72 2rhpA1 LYS 1066 HD2 -0.15 -0.08 -0.15 -0.04 1.69 1.28 2rhpA1 LYS 1066 HD3 -0.08 0.13 -0.09 -0.04 1.68 1.59 2rhpA1 LYS 1066 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.81 2rhpA1 LYS 1066 HE3 -0.04 -0.16 -0.13 -0.04 2.99 2.61 2rhpA1 VAL 1067 H -0.07 0.69 0.36 -0.55 8.24 8.66 2rhpA1 VAL 1067 HA -0.27 0.18 0.93 -0.75 4.13 4.21 2rhpA1 VAL 1067 HB 0.02 -0.00 -0.01 -0.04 2.12 2.08 2rhpA1 VAL 1067 HG13 -0.08 0.03 0.02 -0.04 0.97 0.91 2rhpA1 VAL 1067 HG23 -0.49 -0.01 -0.13 -0.04 0.95 0.28 2rhpA1 VAL 1068 H -0.41 0.50 0.20 -0.55 8.24 7.99 2rhpA1 VAL 1068 HA -0.26 0.21 1.06 -0.75 4.13 4.39 2rhpA1 VAL 1068 HB -1.02 -0.18 0.07 -0.04 2.12 0.95 2rhpA1 VAL 1068 HG13 -0.35 0.08 -0.22 -0.04 0.97 0.44 2rhpA1 VAL 1068 HG23 -0.80 0.01 -0.23 -0.04 0.95 -0.12 2rhpA1 ASN 1069 H -0.13 0.37 0.00 -0.55 8.53 8.22 2rhpA1 ASN 1069 HA -0.02 0.27 0.68 -0.75 4.76 4.93 2rhpA1 ASN 1069 HB2 -0.11 -0.01 -0.07 -0.04 2.88 2.65 2rhpA1 ASN 1069 HB3 -0.08 -0.08 0.10 -0.04 2.79 2.69 2rhpA1 ASN 1069 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.90 2rhpA1 ASN 1069 HD22 -0.09 -0.04 -0.02 -0.04 7.74 7.55 2rhpA1 SER 1070 H -0.09 0.44 0.12 -0.55 8.46 8.39 2rhpA1 SER 1070 HA -0.06 0.30 0.62 -0.75 4.49 4.60 2rhpA1 SER 1070 HB2 -0.06 0.10 0.11 -0.04 3.95 4.06 2rhpA1 SER 1070 HB3 -0.06 0.00 0.22 -0.04 3.93 4.05 2rhpA1 THR 1071 H -0.05 0.80 0.38 -0.55 8.28 8.86 2rhpA1 THR 1071 HA -0.04 0.13 0.57 -0.75 4.39 4.30 2rhpA1 THR 1071 HB -0.05 -0.03 0.18 -0.04 4.32 4.38 2rhpA1 THR 1071 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 2rhpA1 THR 1072 H -0.05 -0.06 -0.21 -0.55 8.28 7.41 2rhpA1 THR 1072 HA -0.06 0.22 0.97 -0.75 4.39 4.77 2rhpA1 THR 1072 HB -0.07 0.02 -0.00 -0.04 4.32 4.23 2rhpA1 THR 1072 HG23 -0.25 -0.02 -0.10 -0.04 1.22 0.81 2rhpA1 GLY 1073 H -0.02 -0.12 -0.10 -0.55 8.43 7.64 2rhpA1 GLY 1073 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2rhpA1 GLY 1073 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 2rhpA1 THR 1074 H 0.03 0.09 0.11 -0.55 8.28 7.96 2rhpA1 THR 1074 HA 0.05 0.04 0.29 -0.75 4.39 4.01 2rhpA1 THR 1074 HB 0.04 0.03 -0.11 -0.04 4.32 4.24 2rhpA1 THR 1074 HG23 0.06 0.01 0.08 -0.04 1.22 1.32 2rhpA1 GLY 1075 H 0.04 0.52 0.40 -0.55 8.43 8.84 2rhpA1 GLY 1075 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2rhpA1 GLY 1075 HA3 0.06 0.16 0.78 -0.51 4.01 4.49 2rhpA1 GLU 1076 H 0.06 0.20 0.17 -0.55 8.60 8.49 2rhpA1 GLU 1076 HA 0.01 0.09 0.39 -0.75 4.29 4.03 2rhpA1 GLU 1076 HB2 -0.08 0.12 0.05 -0.04 2.09 2.14 2rhpA1 GLU 1076 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 2rhpA1 GLU 1076 HG2 0.06 -0.06 0.15 -0.04 2.34 2.46 2rhpA1 GLU 1076 HG3 -0.34 0.02 -0.02 -0.04 2.34 1.97 2rhpA1 HIS 1077 H 0.20 0.13 -0.08 -0.55 8.41 8.11 2rhpA1 HIS 1077 HA -0.02 0.07 0.34 -0.75 4.63 4.27 2rhpA1 HIS 1077 HB2 -0.01 0.01 0.01 -0.04 3.26 3.23 2rhpA1 HIS 1077 HB3 -0.02 0.07 -0.07 -0.04 3.20 3.14 2rhpA1 HIS 1077 HD2 -0.02 0.05 -0.03 -0.04 6.97 6.92 2rhpA1 HIS 1077 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2rhpA1 LEU 1078 H 0.09 0.13 -0.36 -0.55 8.37 7.69 2rhpA1 LEU 1078 HA 0.03 0.07 0.41 -0.75 4.35 4.11 2rhpA1 LEU 1078 HB2 0.03 -0.02 -0.06 -0.04 1.64 1.55 2rhpA1 LEU 1078 HB3 0.05 0.06 0.00 -0.04 1.64 1.71 2rhpA1 LEU 1078 HG 0.05 0.00 -0.33 -0.04 1.64 1.33 2rhpA1 LEU 1078 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2rhpA1 LEU 1078 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 2rhpA1 ARG 1079 H 0.03 0.56 -0.04 -0.55 8.46 8.47 2rhpA1 ARG 1079 HA 0.03 0.01 0.35 -0.75 4.34 3.98 2rhpA1 ARG 1079 HB2 -0.02 0.04 0.06 -0.04 1.90 1.95 2rhpA1 ARG 1079 HB3 -0.00 0.04 0.22 -0.04 1.80 2.02 2rhpA1 ARG 1079 HG2 -0.13 0.02 -0.38 -0.04 1.67 1.13 2rhpA1 ARG 1079 HG3 -0.04 -0.04 -0.04 -0.04 1.67 1.51 2rhpA1 ARG 1079 HD2 0.14 -0.03 -0.05 -0.04 3.22 3.24 2rhpA1 ARG 1079 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 2rhpA1 ASN 1080 H -0.03 0.55 -0.07 -0.55 8.53 8.43 2rhpA1 ASN 1080 HA -0.19 -0.05 0.35 -0.75 4.76 4.12 2rhpA1 ASN 1080 HB2 -0.05 0.02 0.04 -0.04 2.88 2.85 2rhpA1 ASN 1080 HB3 -0.05 0.07 -0.09 -0.04 2.79 2.67 2rhpA1 ASN 1080 HD21 -0.03 0.25 -0.33 -0.04 7.03 6.87 2rhpA1 ASN 1080 HD22 -0.07 0.45 -0.17 -0.04 7.74 7.91 2rhpA1 ALA 1081 H 0.02 0.32 -0.40 -0.55 8.40 7.80 2rhpA1 ALA 1081 HA 0.04 0.02 0.30 -0.75 4.34 3.94 2rhpA1 ALA 1081 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2rhpA1 LEU 1082 H 0.09 0.61 -0.26 -0.55 8.37 8.26 2rhpA1 LEU 1082 HA -0.01 -0.00 0.33 -0.75 4.35 3.92 2rhpA1 LEU 1082 HB2 0.24 0.17 0.11 -0.04 1.64 2.12 2rhpA1 LEU 1082 HB3 0.19 -0.09 -0.16 -0.04 1.64 1.54 2rhpA1 LEU 1082 HG 0.05 0.09 -0.12 -0.04 1.64 1.62 2rhpA1 LEU 1082 HD13 0.21 -0.03 -0.17 -0.04 0.93 0.90 2rhpA1 LEU 1082 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.54 2rhpA1 TRP 1083 H 0.29 0.41 -0.12 -0.55 7.97 7.99 2rhpA1 TRP 1083 HA -0.25 -0.03 0.31 -0.75 4.62 3.90 2rhpA1 TRP 1083 HB2 -0.52 -0.05 0.04 -0.04 3.23 2.66 2rhpA1 TRP 1083 HB3 -0.26 0.08 0.09 -0.04 3.23 3.09 2rhpA1 TRP 1083 HD1 0.01 -0.05 -0.57 -0.04 7.22 6.57 2rhpA1 TRP 1083 HE1 0.05 0.34 0.22 -0.04 10.20 10.77 2rhpA1 TRP 1083 HE3 -2.13 0.01 -0.05 -0.04 7.59 5.38 2rhpA1 TRP 1083 HZ2 0.11 0.06 -0.13 -0.04 7.44 7.44 2rhpA1 TRP 1083 HZ3 -0.23 0.00 -0.08 -0.04 7.13 6.78 2rhpA1 TRP 1083 HH2 0.31 -0.03 -0.04 -0.04 7.19 7.40 2rhpA1 HIS 1084 H 0.27 0.58 -0.33 -0.55 8.41 8.39 2rhpA1 HIS 1084 HA 0.24 -0.18 -0.07 -0.75 4.63 3.88 2rhpA1 HIS 1084 HB2 0.07 -0.06 -0.02 -0.04 3.26 3.21 2rhpA1 HIS 1084 HB3 0.05 0.13 -0.02 -0.04 3.20 3.32 2rhpA1 HIS 1084 HD2 0.03 0.02 -0.77 -0.04 6.97 6.21 2rhpA1 HIS 1084 HE1 0.28 -0.09 -0.02 -0.04 7.75 7.88 2rhpA1 THR 1085 H -0.16 0.47 0.21 -0.55 8.28 8.24 2rhpA1 THR 1085 HA -0.08 0.09 0.68 -0.75 4.39 4.32 2rhpA1 THR 1085 HB -0.18 0.02 0.29 -0.04 4.32 4.41 2rhpA1 THR 1085 HG23 -0.51 -0.01 -0.09 -0.04 1.22 0.56 2rhpA1 GLY 1086 H -0.01 0.23 0.17 -0.55 8.43 8.28 2rhpA1 GLY 1086 HA2 -0.00 -0.05 0.29 -0.51 4.01 3.73 2rhpA1 GLY 1086 HA3 0.11 0.19 0.82 -0.51 4.01 4.62 2rhpA1 ASN 1087 H 0.07 0.08 0.17 -0.55 8.53 8.31 2rhpA1 ASN 1087 HA 0.03 0.15 0.74 -0.75 4.76 4.92 2rhpA1 ASN 1087 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2rhpA1 ASN 1087 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.82 2rhpA1 ASN 1087 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 2rhpA1 ASN 1087 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 2rhpA1 THR 1088 H -0.01 0.68 0.29 -0.55 8.28 8.69 2rhpA1 THR 1088 HA -0.06 0.15 0.67 -0.75 4.39 4.40 2rhpA1 THR 1088 HB -0.03 -0.24 0.22 -0.04 4.32 4.24 2rhpA1 THR 1088 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 2rhpA1 PRO 1089 HA -0.03 -0.02 0.38 -0.51 4.44 4.26 2rhpA1 PRO 1089 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2rhpA1 PRO 1089 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2rhpA1 PRO 1089 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2rhpA1 PRO 1089 HG3 -0.02 0.03 0.05 -0.04 2.03 2.06 2rhpA1 PRO 1089 HD2 -0.04 0.13 0.14 -0.04 3.68 3.88 2rhpA1 PRO 1089 HD3 -0.03 0.19 -0.03 -0.04 3.65 3.74 2rhpA1 GLY 1090 H -0.03 0.12 0.18 -0.55 8.43 8.15 2rhpA1 GLY 1090 HA2 -0.04 0.06 0.39 -0.51 4.01 3.90 2rhpA1 GLY 1090 HA3 -0.04 0.04 0.47 -0.51 4.01 3.98 2rhpA1 GLN 1091 H -0.04 0.20 -0.17 -0.55 8.47 7.91 2rhpA1 GLN 1091 HA -0.05 -0.04 0.85 -0.75 4.36 4.36 2rhpA1 GLN 1091 HB2 -0.02 0.13 0.01 -0.04 2.15 2.23 2rhpA1 GLN 1091 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 2rhpA1 GLN 1091 HG2 -0.01 0.06 -0.62 -0.04 2.40 1.78 2rhpA1 GLN 1091 HG3 0.03 0.04 -0.22 -0.04 2.39 2.20 2rhpA1 GLN 1091 HE21 -0.03 -0.17 -0.03 -0.04 6.97 6.71 2rhpA1 GLN 1091 HE22 -0.05 0.07 -0.09 -0.04 7.69 7.57 2rhpA1 VAL 1092 H -0.04 0.44 0.26 -0.55 8.24 8.35 2rhpA1 VAL 1092 HA -0.11 0.22 1.10 -0.75 4.13 4.58 2rhpA1 VAL 1092 HB -0.02 0.08 -0.02 -0.04 2.12 2.12 2rhpA1 VAL 1092 HG13 -0.07 0.02 -0.25 -0.04 0.97 0.63 2rhpA1 VAL 1092 HG23 -0.09 -0.03 -0.40 -0.04 0.95 0.39 2rhpA1 ARG 1093 H -0.09 0.71 0.30 -0.55 8.46 8.83 2rhpA1 ARG 1093 HA -0.02 0.07 0.94 -0.75 4.34 4.58 2rhpA1 ARG 1093 HB2 -0.04 -0.04 -0.06 -0.04 1.90 1.71 2rhpA1 ARG 1093 HB3 -0.05 -0.03 0.13 -0.04 1.80 1.81 2rhpA1 ARG 1093 HG2 0.00 0.06 -0.20 -0.04 1.67 1.49 2rhpA1 ARG 1093 HG3 -0.00 0.01 0.02 -0.04 1.67 1.65 2rhpA1 ARG 1093 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 2rhpA1 ARG 1093 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2rhpA1 THR 1094 H 0.01 0.15 -0.13 -0.55 8.28 7.76 2rhpA1 THR 1094 HA 0.00 0.08 0.70 -0.75 4.39 4.41 2rhpA1 THR 1094 HB -0.00 -0.09 0.02 -0.04 4.32 4.21 2rhpA1 THR 1094 HG23 -0.00 0.00 -0.20 -0.04 1.22 0.97 2rhpA1 LEU 1095 H 0.07 0.99 0.59 -0.55 8.37 9.47 2rhpA1 LEU 1095 HA 0.09 0.11 0.71 -0.75 4.35 4.50 2rhpA1 LEU 1095 HB2 0.13 0.02 -0.04 -0.04 1.64 1.71 2rhpA1 LEU 1095 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 2rhpA1 LEU 1095 HG 0.07 0.07 -0.16 -0.04 1.64 1.57 2rhpA1 LEU 1095 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.88 2rhpA1 LEU 1095 HD23 0.08 0.00 -0.04 -0.04 0.89 0.88 2rhpA1 TRP 1096 H 0.19 0.39 0.32 -0.55 7.97 8.33 2rhpA1 TRP 1096 HA 0.01 0.10 0.42 -0.75 4.62 4.40 2rhpA1 TRP 1096 HB2 -0.01 0.21 0.09 -0.04 3.23 3.48 2rhpA1 TRP 1096 HB3 -0.03 -0.10 -0.06 -0.04 3.23 3.00 2rhpA1 TRP 1096 HD1 -0.01 0.04 0.08 -0.04 7.22 7.28 2rhpA1 TRP 1096 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.10 2rhpA1 TRP 1096 HE3 -0.09 -0.06 -0.22 -0.04 7.59 7.19 2rhpA1 TRP 1096 HZ2 -0.09 -0.00 -0.13 -0.04 7.44 7.18 2rhpA1 TRP 1096 HZ3 -0.19 -0.02 -0.26 -0.04 7.13 6.62 2rhpA1 TRP 1096 HH2 -0.20 -0.07 -0.15 -0.04 7.19 6.73 2rhpA1 HIS 1097 H -0.78 0.27 0.11 -0.55 8.41 7.47 2rhpA1 HIS 1097 HA -0.99 0.30 0.86 -0.75 4.63 4.04 2rhpA1 HIS 1097 HB2 -0.31 -0.01 -0.13 -0.04 3.26 2.77 2rhpA1 HIS 1097 HB3 -0.38 -0.04 -0.02 -0.04 3.20 2.72 2rhpA1 HIS 1097 HD2 -0.32 -0.06 -0.68 -0.04 6.97 5.86 2rhpA1 HIS 1097 HE1 -0.02 0.16 -0.45 -0.04 7.75 7.40 2rhpA1 ASP 1098 H -1.55 0.52 0.17 -0.55 8.40 6.99 2rhpA1 ASP 1098 HA -0.50 0.07 0.42 -0.75 4.63 3.88 2rhpA1 ASP 1098 HB2 -0.40 0.02 0.20 -0.04 2.71 2.49 2rhpA1 ASP 1098 HB3 -0.52 -0.01 0.28 -0.04 2.70 2.41 2rhpA1 PRO 1099 HA -0.06 0.11 0.34 -0.51 4.44 4.32 2rhpA1 PRO 1099 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 2rhpA1 PRO 1099 HB3 -0.03 0.04 0.18 -0.04 2.02 2.16 2rhpA1 PRO 1099 HG2 0.04 -0.03 0.12 -0.04 2.03 2.13 2rhpA1 PRO 1099 HG3 0.06 0.05 0.13 -0.04 2.03 2.23 2rhpA1 PRO 1099 HD2 0.04 -0.00 0.26 -0.04 3.68 3.93 2rhpA1 PRO 1099 HD3 -0.17 0.29 0.28 -0.04 3.65 4.01 2rhpA1 ARG 1100 H -0.02 0.03 -0.37 -0.55 8.46 7.54 2rhpA1 ARG 1100 HA 0.01 0.12 0.55 -0.75 4.34 4.27 2rhpA1 ARG 1100 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 2rhpA1 ARG 1100 HB3 0.03 0.02 0.11 -0.04 1.80 1.91 2rhpA1 ARG 1100 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 2rhpA1 ARG 1100 HG3 0.03 -0.05 0.02 -0.04 1.67 1.62 2rhpA1 ARG 1100 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 2rhpA1 ARG 1100 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 2rhpA1 ASN 1101 H -0.02 0.66 -0.21 -0.55 8.53 8.42 2rhpA1 ASN 1101 HA 0.10 0.26 0.19 -0.75 4.76 4.56 2rhpA1 ASN 1101 HB2 0.07 0.10 -0.28 -0.04 2.88 2.73 2rhpA1 ASN 1101 HB3 0.12 -0.16 0.12 -0.04 2.79 2.84 2rhpA1 ASN 1101 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 2rhpA1 ASN 1101 HD22 0.16 -0.06 -0.05 -0.04 7.74 7.75 2rhpA1 ILE 1102 H 0.02 -0.09 -0.52 -0.55 8.25 7.11 2rhpA1 ILE 1102 HA 0.07 0.03 0.36 -0.75 4.18 3.89 2rhpA1 ILE 1102 HB 0.08 -0.11 0.05 -0.04 1.89 1.87 2rhpA1 ILE 1102 HG12 0.08 0.01 0.03 -0.04 1.49 1.57 2rhpA1 ILE 1102 HG13 0.05 0.06 -0.05 -0.04 1.21 1.23 2rhpA1 ILE 1102 HG23 0.23 0.00 -0.17 -0.04 0.93 0.96 2rhpA1 ILE 1102 HD13 0.06 -0.02 0.03 -0.04 0.88 0.91 2rhpA1 GLY 1103 H 0.04 0.07 0.24 -0.55 8.43 8.24 2rhpA1 GLY 1103 HA2 0.13 0.11 0.84 -0.51 4.01 4.58 2rhpA1 GLY 1103 HA3 -0.22 0.27 0.53 -0.51 4.01 4.08 2rhpA1 TRP 1104 H -1.15 0.13 -0.03 -0.55 7.97 6.38 2rhpA1 TRP 1104 HA -0.44 0.08 0.63 -0.75 4.62 4.13 2rhpA1 TRP 1104 HB2 -0.55 0.09 -0.01 -0.04 3.23 2.72 2rhpA1 TRP 1104 HB3 -3.02 -0.02 -0.03 -0.04 3.23 0.12 2rhpA1 TRP 1104 HD1 -2.30 -0.06 -0.28 -0.04 7.22 4.53 2rhpA1 TRP 1104 HE1 -0.22 0.53 0.13 -0.04 10.20 10.60 2rhpA1 TRP 1104 HE3 -0.21 0.14 -0.62 -0.04 7.59 6.86 2rhpA1 TRP 1104 HZ2 -0.11 0.20 -0.11 -0.04 7.44 7.38 2rhpA1 TRP 1104 HZ3 -0.22 0.02 -0.14 -0.04 7.13 6.76 2rhpA1 TRP 1104 HH2 -0.14 0.02 -0.17 -0.04 7.19 6.85 2rhpA1 LYS 1105 H 0.45 0.10 0.12 -0.55 8.42 8.54 2rhpA1 LYS 1105 HA 0.05 0.15 0.82 -0.75 4.32 4.59 2rhpA1 LYS 1105 HB2 0.20 -0.03 0.06 -0.04 1.87 2.06 2rhpA1 LYS 1105 HB3 0.10 0.05 0.07 -0.04 1.79 1.96 2rhpA1 LYS 1105 HG2 0.06 -0.00 -0.01 -0.04 1.46 1.47 2rhpA1 LYS 1105 HG3 0.14 0.04 -0.12 -0.04 1.46 1.48 2rhpA1 LYS 1105 HD2 0.09 -0.01 0.00 -0.04 1.69 1.72 2rhpA1 LYS 1105 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.73 2rhpA1 LYS 1105 HE2 0.28 0.01 0.00 -0.04 2.99 3.24 2rhpA1 LYS 1105 HE3 0.15 0.02 -0.01 -0.04 2.99 3.12 2rhpA1 ASP 1106 H 0.06 0.08 0.15 -0.55 8.40 8.14 2rhpA1 ASP 1106 HA -0.03 0.12 0.54 -0.75 4.63 4.50 2rhpA1 ASP 1106 HB2 0.06 -0.08 0.07 -0.04 2.71 2.73 2rhpA1 ASP 1106 HB3 -0.35 0.10 0.11 -0.04 2.70 2.51 2rhpA1 TYR 1107 H -0.70 0.50 0.32 -0.55 8.29 7.85 2rhpA1 TYR 1107 HA -0.79 -0.01 0.27 -0.75 4.56 3.28 2rhpA1 TYR 1107 HB2 -0.06 0.11 -0.22 -0.04 3.06 2.86 2rhpA1 TYR 1107 HB3 0.02 -0.02 0.15 -0.04 2.98 3.09 2rhpA1 TYR 1107 HD2 -0.00 0.01 -0.13 -0.04 7.15 7.00 2rhpA1 TYR 1107 HE2 -0.01 0.03 -0.21 -0.04 6.85 6.61 2rhpA1 THR 1108 H -0.48 0.12 -0.19 -0.55 8.28 7.17 2rhpA1 THR 1108 HA 0.03 0.16 1.04 -0.75 4.39 4.85 2rhpA1 THR 1108 HB 0.04 0.01 0.00 -0.04 4.32 4.33 2rhpA1 THR 1108 HG23 -0.24 0.00 -0.07 -0.04 1.22 0.88 2rhpA1 ALA 1109 H 0.06 0.14 0.18 -0.55 8.40 8.23 2rhpA1 ALA 1109 HA 0.27 0.25 0.68 -0.75 4.34 4.78 2rhpA1 ALA 1109 HB3 0.05 0.02 0.04 -0.04 1.41 1.49 2rhpA1 TYR 1110 H 0.42 0.86 0.54 -0.55 8.29 9.56 2rhpA1 TYR 1110 HA 0.27 0.25 1.11 -0.75 4.56 5.44 2rhpA1 TYR 1110 HB2 0.66 -0.10 0.13 -0.04 3.06 3.72 2rhpA1 TYR 1110 HB3 0.49 0.04 0.13 -0.04 2.98 3.60 2rhpA1 TYR 1110 HD2 0.46 0.09 -0.04 -0.04 7.15 7.62 2rhpA1 TYR 1110 HE2 0.25 0.04 -0.01 -0.04 6.85 7.09 2rhpA1 ARG 1111 H 0.34 0.43 0.30 -0.55 8.46 8.97 2rhpA1 ARG 1111 HA 0.03 0.31 1.09 -0.75 4.34 5.02 2rhpA1 ARG 1111 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.84 2rhpA1 ARG 1111 HB3 0.04 -0.11 0.13 -0.04 1.80 1.82 2rhpA1 ARG 1111 HG2 -0.20 -0.09 -0.08 -0.04 1.67 1.26 2rhpA1 ARG 1111 HG3 -0.14 0.10 -0.22 -0.04 1.67 1.37 2rhpA1 ARG 1111 HD2 -0.20 0.10 -0.14 -0.04 3.22 2.94 2rhpA1 ARG 1111 HD3 -0.14 -0.05 -0.05 -0.04 3.22 2.94 2rhpA1 TRP 1112 H -0.13 0.79 0.41 -0.55 7.97 8.50 2rhpA1 TRP 1112 HA 0.12 0.31 1.21 -0.75 4.62 5.50 2rhpA1 TRP 1112 HB2 0.14 0.05 0.12 -0.04 3.23 3.50 2rhpA1 TRP 1112 HB3 0.16 -0.03 0.05 -0.04 3.23 3.37 2rhpA1 TRP 1112 HD1 -0.52 0.05 -0.32 -0.04 7.22 6.39 2rhpA1 TRP 1112 HE1 -1.76 0.01 -0.36 -0.04 10.20 8.05 2rhpA1 TRP 1112 HE3 0.30 0.00 -0.16 -0.04 7.59 7.70 2rhpA1 TRP 1112 HZ2 -0.93 0.01 -0.19 -0.04 7.44 6.29 2rhpA1 TRP 1112 HZ3 0.50 0.06 -0.26 -0.04 7.13 7.39 2rhpA1 TRP 1112 HH2 0.24 -0.00 -0.12 -0.04 7.19 7.27 2rhpA1 HIS 1113 H 0.31 0.59 0.32 -0.55 8.41 9.08 2rhpA1 HIS 1113 HA -0.02 0.21 0.94 -0.75 4.63 5.01 2rhpA1 HIS 1113 HB2 -0.01 0.00 -0.12 -0.04 3.26 3.09 2rhpA1 HIS 1113 HB3 0.06 -0.10 0.14 -0.04 3.20 3.25 2rhpA1 HIS 1113 HD2 0.03 -0.06 -0.19 -0.04 6.97 6.70 2rhpA1 HIS 1113 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.59 2rhpA1 LEU 1114 H -0.15 0.97 0.36 -0.55 8.37 9.01 2rhpA1 LEU 1114 HA -0.06 0.22 1.10 -0.75 4.35 4.86 2rhpA1 LEU 1114 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 2rhpA1 LEU 1114 HB3 -0.05 0.01 0.26 -0.04 1.64 1.81 2rhpA1 LEU 1114 HG -0.28 0.00 -0.61 -0.04 1.64 0.71 2rhpA1 LEU 1114 HD13 -0.63 0.01 -0.09 -0.04 0.93 0.18 2rhpA1 LEU 1114 HD23 -0.38 -0.02 -0.15 -0.04 0.89 0.29 2rhpA1 THR 1115 H -0.16 0.64 0.41 -0.55 8.28 8.63 2rhpA1 THR 1115 HA -0.08 0.24 1.05 -0.75 4.39 4.84 2rhpA1 THR 1115 HB -0.03 -0.09 0.14 -0.04 4.32 4.29 2rhpA1 THR 1115 HG23 0.20 -0.00 -0.11 -0.04 1.22 1.27 2rhpA1 HIS 1116 H 0.01 0.48 0.25 -0.55 8.41 8.61 2rhpA1 HIS 1116 HA -0.16 0.38 0.93 -0.75 4.63 5.03 2rhpA1 HIS 1116 HB2 -0.48 -0.00 -0.20 -0.04 3.26 2.54 2rhpA1 HIS 1116 HB3 -0.16 -0.01 0.10 -0.04 3.20 3.09 2rhpA1 HIS 1116 HD2 0.13 0.05 -0.07 -0.04 6.97 7.03 2rhpA1 HIS 1116 HE1 -0.05 0.09 -0.04 -0.04 7.75 7.71 2rhpA1 ARG 1117 H -0.14 0.76 0.12 -0.55 8.46 8.65 2rhpA1 ARG 1117 HA -0.13 0.13 0.89 -0.75 4.34 4.48 2rhpA1 ARG 1117 HB2 0.04 -0.08 0.23 -0.04 1.90 2.05 2rhpA1 ARG 1117 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.85 2rhpA1 ARG 1117 HG2 0.14 -0.03 -0.36 -0.04 1.67 1.38 2rhpA1 ARG 1117 HG3 0.00 0.03 -0.05 -0.04 1.67 1.61 2rhpA1 ARG 1117 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2rhpA1 ARG 1117 HD3 0.00 0.18 0.05 -0.04 3.22 3.41 2rhpA1 PRO 1118 HA -0.10 0.14 0.33 -0.51 4.44 4.30 2rhpA1 PRO 1118 HB2 0.06 0.06 -0.12 -0.04 2.28 2.25 2rhpA1 PRO 1118 HB3 0.10 0.16 0.03 -0.04 2.02 2.27 2rhpA1 PRO 1118 HG2 -0.00 -0.07 -0.17 -0.04 2.03 1.74 2rhpA1 PRO 1118 HG3 0.04 0.18 -0.28 -0.04 2.03 1.93 2rhpA1 PRO 1118 HD2 -0.16 -0.01 -0.14 -0.04 3.68 3.33 2rhpA1 PRO 1118 HD3 -0.81 0.23 -0.27 -0.04 3.65 2.76 2rhpA1 LYS 1119 H -0.02 0.05 -0.30 -0.55 8.42 7.59 2rhpA1 LYS 1119 HA 0.04 0.10 0.34 -0.75 4.32 4.05 2rhpA1 LYS 1119 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 2rhpA1 LYS 1119 HB3 0.03 0.06 0.07 -0.04 1.79 1.91 2rhpA1 LYS 1119 HG2 0.02 -0.11 0.04 -0.04 1.46 1.36 2rhpA1 LYS 1119 HG3 0.03 0.04 0.04 -0.04 1.46 1.52 2rhpA1 LYS 1119 HD2 0.04 0.07 0.04 -0.04 1.69 1.80 2rhpA1 LYS 1119 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 2rhpA1 LYS 1119 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 2rhpA1 LYS 1119 HE3 0.05 0.12 0.02 -0.04 2.99 3.15 2rhpA1 THR 1120 H 0.03 0.20 -0.27 -0.55 8.28 7.69 2rhpA1 THR 1120 HA 0.10 0.23 0.91 -0.75 4.39 4.87 2rhpA1 THR 1120 HB 0.17 0.02 0.07 -0.04 4.32 4.54 2rhpA1 THR 1120 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 2rhpA1 GLY 1121 H 0.02 0.32 0.17 -0.55 8.43 8.40 2rhpA1 GLY 1121 HA2 0.06 0.10 0.25 -0.51 4.01 3.91 2rhpA1 GLY 1121 HA3 0.13 0.04 0.44 -0.51 4.01 4.11 2rhpA1 TYR 1122 H 0.03 0.07 -0.03 -0.55 8.29 7.80 2rhpA1 TYR 1122 HA -0.79 0.33 0.57 -0.75 4.56 3.92 2rhpA1 TYR 1122 HB2 -0.22 0.02 0.06 -0.04 3.06 2.89 2rhpA1 TYR 1122 HB3 -0.15 -0.14 0.12 -0.04 2.98 2.76 2rhpA1 TYR 1122 HD2 -0.26 -0.02 -0.14 -0.04 7.15 6.69 2rhpA1 TYR 1122 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 2rhpA1 ILE 1123 H -0.71 0.46 0.35 -0.55 8.25 7.80 2rhpA1 ILE 1123 HA -0.31 0.37 0.88 -0.75 4.18 4.36 2rhpA1 ILE 1123 HB -0.22 -0.07 0.04 -0.04 1.89 1.60 2rhpA1 ILE 1123 HG12 0.10 0.05 -0.17 -0.04 1.49 1.43 2rhpA1 ILE 1123 HG13 -0.12 0.18 -0.39 -0.04 1.21 0.84 2rhpA1 ILE 1123 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.65 2rhpA1 ILE 1123 HD13 -0.20 -0.02 -0.10 -0.04 0.88 0.52 2rhpA1 ARG 1124 H -0.35 0.57 0.31 -0.55 8.46 8.44 2rhpA1 ARG 1124 HA -0.37 0.27 0.76 -0.75 4.34 4.24 2rhpA1 ARG 1124 HB2 -0.45 0.05 -0.11 -0.04 1.90 1.35 2rhpA1 ARG 1124 HB3 -0.19 -0.07 0.03 -0.04 1.80 1.52 2rhpA1 ARG 1124 HG2 -0.04 -0.03 -0.27 -0.04 1.67 1.29 2rhpA1 ARG 1124 HG3 -0.18 -0.04 -0.12 -0.04 1.67 1.28 2rhpA1 ARG 1124 HD2 -0.07 0.03 -0.30 -0.04 3.22 2.84 2rhpA1 ARG 1124 HD3 0.08 -0.01 -0.14 -0.04 3.22 3.11 2rhpA1 VAL 1125 H -0.31 0.17 0.15 -0.55 8.24 7.70 2rhpA1 VAL 1125 HA -0.01 0.37 1.16 -0.75 4.13 4.90 2rhpA1 VAL 1125 HB -0.22 -0.07 0.10 -0.04 2.12 1.89 2rhpA1 VAL 1125 HG13 0.08 0.00 -0.25 -0.04 0.97 0.76 2rhpA1 VAL 1125 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2rhpA1 LEU 1126 H 0.11 0.67 0.38 -0.55 8.37 8.97 2rhpA1 LEU 1126 HA -0.00 0.19 1.11 -0.75 4.35 4.90 2rhpA1 LEU 1126 HB2 0.22 -0.01 0.19 -0.04 1.64 2.00 2rhpA1 LEU 1126 HB3 0.20 0.02 0.02 -0.04 1.64 1.83 2rhpA1 LEU 1126 HG 0.10 0.01 -0.07 -0.04 1.64 1.63 2rhpA1 LEU 1126 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.98 2rhpA1 LEU 1126 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 2rhpA1 VAL 1127 H 0.01 0.75 0.37 -0.55 8.24 8.82 2rhpA1 VAL 1127 HA 0.23 0.34 0.80 -0.75 4.13 4.74 2rhpA1 VAL 1127 HB -0.14 -0.10 0.09 -0.04 2.12 1.93 2rhpA1 VAL 1127 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2rhpA1 VAL 1127 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 2rhpA1 HIS 1128 H 0.37 0.79 0.35 -0.55 8.41 9.37 2rhpA1 HIS 1128 HA 0.13 0.07 0.87 -0.75 4.63 4.93 2rhpA1 HIS 1128 HB2 0.10 -0.07 0.14 -0.04 3.26 3.39 2rhpA1 HIS 1128 HB3 0.08 0.28 -0.21 -0.04 3.20 3.30 2rhpA1 HIS 1128 HD2 0.06 -0.02 -0.25 -0.04 6.97 6.72 2rhpA1 HIS 1128 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 2rhpA1 GLU 1129 H 0.18 0.73 0.25 -0.55 8.60 9.21 2rhpA1 GLU 1129 HA 0.17 0.25 0.89 -0.75 4.29 4.84 2rhpA1 GLU 1129 HB2 0.46 -0.01 0.08 -0.04 2.09 2.58 2rhpA1 GLU 1129 HB3 0.18 0.01 0.19 -0.04 1.99 2.33 2rhpA1 GLU 1129 HG2 0.03 -0.05 -0.16 -0.04 2.34 2.12 2rhpA1 GLU 1129 HG3 -0.19 0.09 0.04 -0.04 2.34 2.23 2rhpA1 GLY 1130 H 0.01 0.41 0.10 -0.55 8.43 8.40 2rhpA1 GLY 1130 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 2rhpA1 GLY 1130 HA3 -0.01 -0.01 0.58 -0.51 4.01 4.06 2rhpA1 LYS 1131 H -0.02 0.09 0.20 -0.55 8.42 8.14 2rhpA1 LYS 1131 HA 0.09 0.31 0.60 -0.75 4.32 4.56 2rhpA1 LYS 1131 HB2 0.07 -0.05 0.15 -0.04 1.87 2.00 2rhpA1 LYS 1131 HB3 -0.10 0.21 0.18 -0.04 1.79 2.03 2rhpA1 LYS 1131 HG2 -0.12 -0.10 0.14 -0.04 1.46 1.34 2rhpA1 LYS 1131 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 2rhpA1 LYS 1131 HD2 -0.08 -0.00 -0.02 -0.04 1.69 1.54 2rhpA1 LYS 1131 HD3 -0.73 0.03 -0.04 -0.04 1.68 0.89 2rhpA1 LYS 1131 HE2 -0.22 -0.02 0.01 -0.04 2.99 2.72 2rhpA1 LYS 1131 HE3 -0.08 0.00 0.00 -0.04 2.99 2.87 2rhpA1 GLN 1132 H 0.09 0.57 -0.25 -0.55 8.47 8.34 2rhpA1 GLN 1132 HA 0.05 0.16 1.04 -0.75 4.36 4.86 2rhpA1 GLN 1132 HB2 0.06 0.06 0.11 -0.04 2.15 2.34 2rhpA1 GLN 1132 HB3 0.04 0.07 -0.05 -0.04 2.02 2.03 2rhpA1 GLN 1132 HG2 0.05 0.06 -0.11 -0.04 2.40 2.36 2rhpA1 GLN 1132 HG3 0.04 -0.10 -0.14 -0.04 2.39 2.15 2rhpA1 GLN 1132 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2rhpA1 GLN 1132 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.64 2rhpA1 VAL 1133 H -0.10 0.16 0.14 -0.55 8.24 7.88 2rhpA1 VAL 1133 HA -0.43 0.06 0.55 -0.75 4.13 3.56 2rhpA1 VAL 1133 HB -0.10 -0.01 0.16 -0.04 2.12 2.13 2rhpA1 VAL 1133 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.65 2rhpA1 VAL 1133 HG23 -0.36 0.01 0.02 -0.04 0.95 0.58 2rhpA1 MET 1134 H -0.01 0.50 0.53 -0.55 8.47 8.94 2rhpA1 MET 1134 HA 0.05 0.17 0.90 -0.75 4.52 4.88 2rhpA1 MET 1134 HB2 0.16 -0.02 0.07 -0.04 2.15 2.31 2rhpA1 MET 1134 HB3 0.18 -0.01 0.06 -0.04 2.03 2.23 2rhpA1 MET 1134 HG2 0.27 -0.02 -0.30 -0.04 2.63 2.54 2rhpA1 MET 1134 HG3 0.03 0.06 -0.08 -0.04 2.56 2.53 2rhpA1 MET 1134 HE3 0.02 -0.01 -0.26 -0.04 2.10 1.81 2rhpA1 ALA 1135 H -0.03 0.40 0.30 -0.55 8.40 8.53 2rhpA1 ALA 1135 HA 0.04 0.14 0.71 -0.75 4.34 4.48 2rhpA1 ALA 1135 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 2rhpA1 ASP 1136 H 0.07 0.27 0.12 -0.55 8.40 8.31 2rhpA1 ASP 1136 HA -0.17 0.35 0.97 -0.75 4.63 5.03 2rhpA1 ASP 1136 HB2 -0.07 0.05 -0.14 -0.04 2.71 2.51 2rhpA1 ASP 1136 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65 2rhpA1 SER 1137 H -0.58 0.47 0.29 -0.55 8.46 8.09 2rhpA1 SER 1137 HA -2.54 0.04 0.35 -0.75 4.49 1.59 2rhpA1 SER 1137 HB2 -1.32 0.04 0.07 -0.04 3.95 2.69 2rhpA1 SER 1137 HB3 -1.35 -0.03 0.11 -0.04 3.93 2.61 2rhpA1 GLY 1138 H -0.32 -0.10 -0.52 -0.55 8.43 6.95 2rhpA1 GLY 1138 HA2 -0.12 -0.04 0.25 -0.51 4.01 3.59 2rhpA1 GLY 1138 HA3 -0.16 0.15 0.55 -0.51 4.01 4.04 2rhpA1 PRO 1139 HA -0.24 0.09 0.63 -0.51 4.44 4.42 2rhpA1 PRO 1139 HB2 0.27 0.04 -0.02 -0.04 2.28 2.52 2rhpA1 PRO 1139 HB3 0.39 -0.01 0.06 -0.04 2.02 2.43 2rhpA1 PRO 1139 HG2 0.12 0.03 0.08 -0.04 2.03 2.22 2rhpA1 PRO 1139 HG3 0.12 -0.00 0.05 -0.04 2.03 2.17 2rhpA1 PRO 1139 HD2 0.01 0.14 0.24 -0.04 3.68 4.02 2rhpA1 PRO 1139 HD3 -0.00 0.03 0.22 -0.04 3.65 3.85 2rhpA1 ILE 1140 H -0.45 0.30 0.39 -0.55 8.25 7.94 2rhpA1 ILE 1140 HA 0.00 0.17 0.87 -0.75 4.18 4.47 2rhpA1 ILE 1140 HB -0.23 -0.01 0.11 -0.04 1.89 1.72 2rhpA1 ILE 1140 HG12 -0.31 0.13 -0.42 -0.04 1.49 0.85 2rhpA1 ILE 1140 HG13 -0.23 -0.14 -0.12 -0.04 1.21 0.67 2rhpA1 ILE 1140 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 2rhpA1 ILE 1140 HD13 -0.15 0.07 -0.05 -0.04 0.88 0.71 2rhpA1 TYR 1141 H 0.14 0.22 0.12 -0.55 8.29 8.22 2rhpA1 TYR 1141 HA 0.04 0.38 0.88 -0.75 4.56 5.10 2rhpA1 TYR 1141 HB2 0.04 -0.04 0.05 -0.04 3.06 3.06 2rhpA1 TYR 1141 HB3 0.04 0.01 -0.04 -0.04 2.98 2.95 2rhpA1 TYR 1141 HD2 0.06 0.08 -0.29 -0.04 7.15 6.96 2rhpA1 TYR 1141 HE2 0.11 -0.04 -0.14 -0.04 6.85 6.74 2rhpA1 ASP 1142 H 0.06 0.70 0.20 -0.55 8.40 8.82 2rhpA1 ASP 1142 HA 0.12 0.07 0.60 -0.75 4.63 4.66 2rhpA1 ASP 1142 HB2 0.12 0.10 -0.17 -0.04 2.71 2.72 2rhpA1 ASP 1142 HB3 0.17 0.01 0.01 -0.04 2.70 2.85 2rhpA1 GLN 1143 H 0.08 0.18 0.01 -0.55 8.47 8.20 2rhpA1 GLN 1143 HA 0.16 0.25 0.86 -0.75 4.36 4.88 2rhpA1 GLN 1143 HB2 0.07 -0.03 0.03 -0.04 2.15 2.18 2rhpA1 GLN 1143 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 2rhpA1 GLN 1143 HG2 0.10 0.11 -0.25 -0.04 2.40 2.33 2rhpA1 GLN 1143 HG3 0.13 -0.08 -0.42 -0.04 2.39 1.98 2rhpA1 GLN 1143 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 2rhpA1 GLN 1143 HE22 0.08 0.13 -0.36 -0.04 7.69 7.50 2rhpA1 THR 1144 H 0.09 0.11 -0.22 -0.55 8.28 7.71 2rhpA1 THR 1144 HA -0.24 0.09 0.46 -0.75 4.39 3.94 2rhpA1 THR 1144 HB -0.77 0.02 -0.02 -0.04 4.32 3.51 2rhpA1 THR 1144 HG23 -0.99 0.01 -0.06 -0.04 1.22 0.14 2rhpA1 TYR 1145 H 0.23 0.11 -0.17 -0.55 8.29 7.91 2rhpA1 TYR 1145 HA 0.06 0.25 0.94 -0.75 4.56 5.06 2rhpA1 TYR 1145 HB2 0.18 -0.09 0.05 -0.04 3.06 3.15 2rhpA1 TYR 1145 HB3 0.06 0.19 0.02 -0.04 2.98 3.21 2rhpA1 TYR 1145 HD2 -0.50 0.00 -0.07 -0.04 7.15 6.54 2rhpA1 TYR 1145 HE2 -0.31 -0.01 -0.02 -0.04 6.85 6.47 2rhpA1 ALA 1146 H 0.22 0.84 0.23 -0.55 8.40 9.14 2rhpA1 ALA 1146 HA 0.19 0.06 0.43 -0.75 4.34 4.26 2rhpA1 ALA 1146 HB3 0.12 -0.02 0.02 -0.04 1.41 1.49 2rhpA1 GLY 1147 H 0.40 0.28 -0.54 -0.55 8.43 8.02 2rhpA1 GLY 1147 HA2 0.39 0.00 0.29 -0.51 4.01 4.18 2rhpA1 GLY 1147 HA3 0.22 0.18 1.09 -0.51 4.01 4.99 2rhpA1 GLY 1148 H 0.21 0.53 0.34 -0.55 8.43 8.96 2rhpA1 GLY 1148 HA2 0.08 0.10 0.31 -0.51 4.01 4.00 2rhpA1 GLY 1148 HA3 0.11 0.20 0.41 -0.51 4.01 4.22 2rhpA1 ARG 1149 H 0.17 0.75 0.21 -0.55 8.46 9.03 2rhpA1 ARG 1149 HA 0.21 0.20 0.91 -0.75 4.34 4.90 2rhpA1 ARG 1149 HB2 0.10 -0.08 -0.02 -0.04 1.90 1.86 2rhpA1 ARG 1149 HB3 0.02 0.16 0.07 -0.04 1.80 2.01 2rhpA1 ARG 1149 HG2 0.06 -0.04 -0.23 -0.04 1.67 1.42 2rhpA1 ARG 1149 HG3 0.11 0.07 -0.01 -0.04 1.67 1.80 2rhpA1 ARG 1149 HD2 -0.02 0.30 0.07 -0.04 3.22 3.53 2rhpA1 ARG 1149 HD3 0.08 0.04 -0.05 -0.04 3.22 3.25 2rhpA1 LEU 1150 H 0.08 0.25 0.17 -0.55 8.37 8.32 2rhpA1 LEU 1150 HA 0.11 0.28 0.91 -0.75 4.35 4.90 2rhpA1 LEU 1150 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.40 2rhpA1 LEU 1150 HB3 -0.49 0.03 0.10 -0.04 1.64 1.25 2rhpA1 LEU 1150 HG -0.33 -0.02 -0.13 -0.04 1.64 1.11 2rhpA1 LEU 1150 HD13 -1.22 -0.01 -0.09 -0.04 0.93 -0.42 2rhpA1 LEU 1150 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2rhpA1 GLY 1151 H 0.19 0.53 0.38 -0.55 8.43 8.98 2rhpA1 GLY 1151 HA2 -0.11 0.09 0.76 -0.51 4.01 4.24 2rhpA1 GLY 1151 HA3 -0.15 0.01 0.27 -0.51 4.01 3.63 2rhpA1 LEU 1152 H -0.45 0.62 0.35 -0.55 8.37 8.34 2rhpA1 LEU 1152 HA -0.16 0.18 1.19 -0.75 4.35 4.80 2rhpA1 LEU 1152 HB2 -0.88 -0.04 0.14 -0.04 1.64 0.81 2rhpA1 LEU 1152 HB3 -1.10 0.06 0.04 -0.04 1.64 0.60 2rhpA1 LEU 1152 HG -0.34 -0.07 -0.52 -0.04 1.64 0.67 2rhpA1 LEU 1152 HD13 -0.69 0.00 -0.07 -0.04 0.93 0.14 2rhpA1 LEU 1152 HD23 -0.26 0.02 -0.02 -0.04 0.89 0.59 2rhpA1 PHE 1153 H 0.08 0.92 0.35 -0.55 8.34 9.13 2rhpA1 PHE 1153 HA 0.08 0.29 0.88 -0.75 4.62 5.11 2rhpA1 PHE 1153 HB2 -0.03 -0.07 -0.41 -0.04 3.15 2.61 2rhpA1 PHE 1153 HB3 0.03 -0.03 -0.50 -0.04 3.06 2.52 2rhpA1 PHE 1153 HD2 0.06 -0.04 -0.47 -0.04 7.28 6.79 2rhpA1 PHE 1153 HE2 0.05 -0.03 -0.31 -0.04 7.38 7.05 2rhpA1 PHE 1153 HZ 0.19 -0.00 -0.25 -0.04 7.32 7.21 2rhpA1 VAL 1154 H -0.42 0.66 0.33 -0.55 8.24 8.26 2rhpA1 VAL 1154 HA -0.02 0.21 0.81 -0.75 4.13 4.38 2rhpA1 VAL 1154 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 2rhpA1 VAL 1154 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 2rhpA1 VAL 1154 HG23 -0.14 0.00 -0.06 -0.04 0.95 0.71 2rhpA1 PHE 1155 H 0.17 0.51 -0.06 -0.55 8.34 8.41 2rhpA1 PHE 1155 HA 0.01 0.14 0.45 -0.75 4.62 4.46 2rhpA1 PHE 1155 HB2 -0.07 0.03 -0.27 -0.04 3.15 2.80 2rhpA1 PHE 1155 HB3 0.32 -0.05 0.08 -0.04 3.06 3.37 2rhpA1 PHE 1155 HD2 0.30 0.08 -0.25 -0.04 7.28 7.37 2rhpA1 PHE 1155 HE2 0.15 0.07 -0.04 -0.04 7.38 7.52 2rhpA1 PHE 1155 HZ -0.42 -0.04 -0.09 -0.04 7.32 6.74 2rhpA1 SER 1156 H 0.32 0.36 -0.05 -0.55 8.46 8.54 2rhpA1 SER 1156 HA 0.32 0.04 0.19 -0.75 4.49 4.29 2rhpA1 SER 1156 HB2 0.85 0.02 -0.23 -0.04 3.95 4.55 2rhpA1 SER 1156 HB3 0.65 0.11 0.06 -0.04 3.93 4.71 2rhpA1 GLN 1157 H 0.15 0.13 -0.14 -0.55 8.47 8.06 2rhpA1 GLN 1157 HA 0.13 0.10 0.86 -0.75 4.36 4.71 2rhpA1 GLN 1157 HB2 0.23 -0.09 -0.41 -0.04 2.15 1.83 2rhpA1 GLN 1157 HB3 0.10 0.07 -0.05 -0.04 2.02 2.10 2rhpA1 GLN 1157 HG2 0.18 0.05 -0.29 -0.04 2.40 2.29 2rhpA1 GLN 1157 HG3 -0.05 0.14 -0.32 -0.04 2.39 2.12 2rhpA1 GLN 1157 HE21 0.11 0.28 0.03 -0.04 6.97 7.35 2rhpA1 GLN 1157 HE22 0.03 0.30 -0.06 -0.04 7.69 7.92 2rhpA1 GLU 1158 H 0.03 0.11 -0.04 -0.55 8.60 8.15 2rhpA1 GLU 1158 HA -0.07 0.25 0.43 -0.75 4.29 4.15 2rhpA1 GLU 1158 HB2 -0.04 0.43 -0.05 -0.04 2.09 2.39 2rhpA1 GLU 1158 HB3 -0.01 -0.15 -0.36 -0.04 1.99 1.43 2rhpA1 GLU 1158 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 2rhpA1 GLU 1158 HG3 -0.02 0.02 -0.25 -0.04 2.34 2.06 2rhpA1 MET 1159 H -0.07 0.21 0.19 -0.55 8.47 8.25 2rhpA1 MET 1159 HA -0.02 0.03 0.37 -0.75 4.52 4.14 2rhpA1 MET 1159 HB2 -0.04 0.05 -0.33 -0.04 2.15 1.79 2rhpA1 MET 1159 HB3 0.07 -0.06 0.04 -0.04 2.03 2.04 2rhpA1 MET 1159 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.51 2rhpA1 MET 1159 HG3 0.04 0.03 -0.03 -0.04 2.56 2.56 2rhpA1 MET 1159 HE3 0.14 -0.00 0.02 -0.04 2.10 2.21 2rhpA1 VAL 1160 H -0.14 0.49 0.03 -0.55 8.24 8.07 2rhpA1 VAL 1160 HA -0.30 0.17 1.00 -0.75 4.13 4.24 2rhpA1 VAL 1160 HB -0.19 -0.11 0.09 -0.04 2.12 1.87 2rhpA1 VAL 1160 HG13 -0.86 -0.01 -0.16 -0.04 0.97 -0.10 2rhpA1 VAL 1160 HG23 -0.22 0.02 -0.35 -0.04 0.95 0.36 2rhpA1 TYR 1161 H -0.07 0.78 0.42 -0.55 8.29 8.86 2rhpA1 TYR 1161 HA -0.05 0.09 0.93 -0.75 4.56 4.77 2rhpA1 TYR 1161 HB2 -0.01 0.17 0.31 -0.04 3.06 3.48 2rhpA1 TYR 1161 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.85 2rhpA1 TYR 1161 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.00 2rhpA1 TYR 1161 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2rhpA1 PHE 1162 H 0.24 0.82 0.37 -0.55 8.34 9.22 2rhpA1 PHE 1162 HA 0.30 0.33 1.03 -0.75 4.62 5.52 2rhpA1 PHE 1162 HB2 0.17 -0.08 0.31 -0.04 3.15 3.50 2rhpA1 PHE 1162 HB3 0.34 -0.01 0.09 -0.04 3.06 3.43 2rhpA1 PHE 1162 HD2 0.44 0.04 -0.06 -0.04 7.28 7.66 2rhpA1 PHE 1162 HE2 0.24 -0.05 -0.00 -0.04 7.38 7.53 2rhpA1 PHE 1162 HZ 0.22 0.10 0.05 -0.04 7.32 7.64 2rhpA1 SER 1163 H 0.14 0.75 0.21 -0.55 8.46 9.01 2rhpA1 SER 1163 HA 0.14 0.08 0.85 -0.75 4.49 4.81 2rhpA1 SER 1163 HB2 0.15 0.03 -0.16 -0.04 3.95 3.93 2rhpA1 SER 1163 HB3 0.07 0.13 -0.02 -0.04 3.93 4.06 2rhpA1 ASP 1164 H 0.14 -0.03 0.22 -0.55 8.40 8.18 2rhpA1 ASP 1164 HA 0.04 0.05 0.41 -0.75 4.63 4.37 2rhpA1 ASP 1164 HB2 0.09 -0.14 0.04 -0.04 2.71 2.65 2rhpA1 ASP 1164 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 2rhpA1 LEU 1165 H -0.01 0.55 0.15 -0.55 8.37 8.51 2rhpA1 LEU 1165 HA -0.16 0.23 0.69 -0.75 4.35 4.36 2rhpA1 LEU 1165 HB2 0.22 -0.07 0.05 -0.04 1.64 1.80 2rhpA1 LEU 1165 HB3 0.39 -0.03 -0.03 -0.04 1.64 1.93 2rhpA1 LEU 1165 HG 0.09 0.14 -0.15 -0.04 1.64 1.68 2rhpA1 LEU 1165 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2rhpA1 LEU 1165 HD23 0.08 -0.00 -0.24 -0.04 0.89 0.68 2rhpA1 LYS 1166 H -0.05 0.77 0.45 -0.55 8.42 9.03 2rhpA1 LYS 1166 HA -0.11 0.10 0.85 -0.75 4.32 4.40 2rhpA1 LYS 1166 HB2 -0.05 -0.02 0.17 -0.04 1.87 1.94 2rhpA1 LYS 1166 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 2rhpA1 LYS 1166 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.35 2rhpA1 LYS 1166 HG3 -0.10 0.09 -0.39 -0.04 1.46 1.02 2rhpA1 LYS 1166 HD2 -0.11 0.05 -0.05 -0.04 1.69 1.54 2rhpA1 LYS 1166 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.50 2rhpA1 LYS 1166 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.83 2rhpA1 LYS 1166 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.81 2rhpA1 TYR 1167 H -0.39 0.13 0.16 -0.55 8.29 7.64 2rhpA1 TYR 1167 HA 0.05 0.43 0.99 -0.75 4.56 5.27 2rhpA1 TYR 1167 HB2 -0.47 0.03 0.03 -0.04 3.06 2.62 2rhpA1 TYR 1167 HB3 -0.29 -0.03 0.11 -0.04 2.98 2.73 2rhpA1 TYR 1167 HD2 -0.16 0.03 -0.17 -0.04 7.15 6.82 2rhpA1 TYR 1167 HE2 -0.63 0.05 -0.08 -0.04 6.85 6.14 2rhpA1 GLU 1168 H 0.07 0.64 0.36 -0.55 8.60 9.13 2rhpA1 GLU 1168 HA 0.16 0.27 0.91 -0.75 4.29 4.87 2rhpA1 GLU 1168 HB2 0.07 -0.10 0.01 -0.04 2.09 2.03 2rhpA1 GLU 1168 HB3 0.07 0.12 0.01 -0.04 1.99 2.14 2rhpA1 GLU 1168 HG2 0.06 0.09 -0.01 -0.04 2.34 2.45 2rhpA1 GLU 1168 HG3 0.05 -0.09 -0.34 -0.04 2.34 1.92 2rhpA1 CYS 1169 H 0.14 0.93 0.39 -0.55 8.50 9.41 2rhpA1 CYS 1169 HA 0.16 0.15 0.82 -0.75 4.58 4.95 2rhpA1 CYS 1169 HB2 0.11 0.20 0.38 -0.04 2.97 3.62 2rhpA1 CYS 1169 HB3 0.11 -0.31 0.14 -0.04 2.97 2.87 2rhpA1 ARG 1170 H 0.07 0.27 -0.09 -0.55 8.46 8.16 2rhpA1 ARG 1170 HA 0.04 0.33 0.85 -0.75 4.34 4.80 2rhpA1 ARG 1170 HB2 0.04 -0.03 -0.15 -0.04 1.90 1.72 2rhpA1 ARG 1170 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 2rhpA1 ARG 1170 HG2 0.06 -0.00 -0.10 -0.04 1.67 1.59 2rhpA1 ARG 1170 HG3 0.04 0.02 -0.02 -0.04 1.67 1.68 2rhpA1 ARG 1170 HD2 0.05 0.17 -0.52 -0.04 3.22 2.87 2rhpA1 ARG 1170 HD3 0.06 -0.04 -0.32 -0.04 3.22 2.88 2rhpA1 ASP 1171 H 0.06 -0.11 -0.05 -0.55 8.40 7.75 2rhpA1 ASP 1171 HA 0.02 0.22 0.27 -0.75 4.63 4.39 2rhpA1 ASP 1171 HB2 0.05 -0.13 0.09 -0.04 2.71 2.68 2rhpA1 ASP 1171 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 2rhpA1 ILE 1172 H 0.06 -0.13 -0.29 -0.55 8.25 7.33 2rhpA1 ILE 1172 HA 0.04 0.30 0.58 -0.75 4.18 4.34 2rhpA1 ILE 1172 HB 0.10 -0.02 0.06 -0.04 1.89 1.99 2rhpA1 ILE 1172 HG12 0.08 0.13 -0.11 -0.04 1.49 1.54 2rhpA1 ILE 1172 HG13 0.07 -0.17 -0.27 -0.04 1.21 0.81 2rhpA1 ILE 1172 HG23 0.09 0.04 -0.19 -0.04 0.93 0.83 2rhpA1 ILE 1172 HD13 0.08 0.01 0.04 -0.04 0.88 0.97