============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. HIS 9 0.900 46.404 -0.485 12.662 -99.200 -91.000 TYR 22 0.840 46.068 -2.594 22.877 -99.200 -91.000 TYR 29 0.840 60.076 0.212 36.182 -99.200 -91.000 PHE 34 1.000 49.242 -2.550 40.805 -99.200 -91.000 HIS 44 0.900 25.770 21.753 44.572 -99.200 -91.000 PHE 61 1.000 45.559 2.909 53.071 -99.200 -91.000 PHE 64 1.000 41.586 9.502 50.745 -99.200 -91.000 PHE 79 1.000 37.879 26.828 28.214 -99.200 -91.000 PHE 85 1.000 43.360 13.735 44.299 -99.200 -91.000 HIS 95 0.900 33.837 17.240 41.923 -99.200 -91.000 HIS 107 0.900 45.848 -6.684 48.893 -99.200 -91.000 HIS 113 0.900 32.338 -0.862 48.920 -99.200 -91.000 TYR 119 0.840 29.027 12.500 50.193 -99.200 -91.000 PHE 137 1.000 21.238 28.956 30.480 -99.200 -91.000 TYR 138 0.840 29.648 25.448 32.750 -99.200 -91.000 PHE 153 1.000 10.058 31.964 10.822 -99.200 -91.000 TYR 165 0.840 17.313 14.829 25.976 -99.200 -91.000 HIS 171 0.900 33.705 9.375 25.081 -99.200 -91.000 PHE 172 1.000 31.041 -0.444 26.609 -99.200 -91.000 TYR 173 0.840 36.967 5.273 26.481 -99.200 -91.000 HIS 177 0.900 39.821 7.990 30.120 -99.200 -91.000 PHE 193 1.000 56.109 4.200 29.672 -99.200 -91.000 PHE 205 1.000 45.124 20.224 31.851 -99.200 -91.000 PHE 228 1.000 36.053 4.762 19.528 -99.200 -91.000 TYR 247 0.840 55.573 15.430 45.012 -99.200 -91.000 HIS 251 0.900 57.631 2.489 46.247 -99.200 -91.000 HIS 270 0.900 29.015 18.354 25.572 -99.200 -91.000 PHE 272 1.000 23.956 20.022 21.242 -99.200 -91.000 TYR 276 0.840 11.641 21.609 15.519 -99.200 -91.000 PHE 280 1.000 6.858 23.871 6.068 -99.200 -91.000 HIS 293 0.900 21.179 24.412 17.763 -99.200 -91.000 TYR 294 0.840 18.225 26.350 25.389 -99.200 -91.000 HIS 305 0.900 32.389 29.030 23.146 -99.200 -91.000 PHE 313 1.000 31.418 27.387 12.773 -99.200 -91.000 HIS 314 0.900 29.253 20.909 11.066 -99.200 -91.000 TYR 319 0.840 18.754 19.417 3.764 -99.200 -91.000 PHE 341 1.000 30.882 9.067 21.714 -99.200 -91.000 PHE 344 1.000 34.585 19.291 19.559 -99.200 -91.000 PHE 351 1.000 17.791 13.323 16.032 -99.200 -91.000 TRP 356 1.040 15.133 21.956 10.841 -99.200 -91.000 TRP6 356 1.020 15.428 22.315 8.511 -99.200 -91.000 TRP 373 1.040 17.309 17.180 -6.536 -99.200 -91.000 TRP6 373 1.020 19.557 16.508 -6.854 -99.200 -91.000 TYR 377 0.840 24.236 24.900 1.670 -99.200 -91.000 HIS 384 0.900 24.951 27.767 8.947 -99.200 -91.000 PHE 385 1.000 29.821 27.824 8.104 -99.200 -91.000 PHE 392 1.000 26.731 20.523 -1.670 -99.200 -91.000 TRP 398 1.040 19.776 12.760 -3.571 -99.200 -91.000 TRP6 398 1.020 19.186 12.679 -1.271 -99.200 -91.000 TYR 407 0.840 14.505 6.296 -1.723 -99.200 -91.000 TYR 408 0.840 13.612 7.320 -7.019 -99.200 -91.000 PHE 417 1.000 6.687 -6.092 5.775 -99.200 -91.000 TRP 423 1.040 -1.259 -6.768 14.750 -99.200 -91.000 TRP6 423 1.020 -1.888 -4.929 16.114 -99.200 -91.000 PHE 435 1.000 32.305 16.498 11.119 -99.200 -91.000 PHE 439 1.000 42.153 20.186 16.160 -99.200 -91.000 PHE 443 1.000 45.013 27.718 20.394 -99.200 -91.000 HIS 452 0.900 65.610 11.411 14.428 -99.200 -91.000 TYR 454 0.840 68.104 5.911 13.496 -99.200 -91.000 HIS 463 0.900 52.378 10.759 13.429 -99.200 -91.000 HIS 473 0.900 51.439 5.952 14.803 -99.200 -91.000 TYR 492 0.840 58.798 0.326 14.187 -99.200 -91.000 TYR 516 0.840 49.735 15.221 13.684 -99.200 -91.000 TYR 521 0.840 55.241 16.283 0.066 -99.200 -91.000 PHE 534 1.000 75.828 13.528 -0.323 -99.200 -91.000 TRP 543 1.040 67.160 5.011 1.696 -99.200 -91.000 TRP6 543 1.020 66.393 7.231 1.453 -99.200 -91.000 TRP 546 1.040 71.875 7.564 -4.007 -99.200 -91.000 TRP6 546 1.020 69.623 7.225 -4.671 -99.200 -91.000 TYR 551 0.840 77.890 8.906 9.612 -99.200 -91.000 PHE 562 1.000 54.432 24.057 12.817 -99.200 -91.000 TYR 563 0.840 49.469 21.837 6.426 -99.200 -91.000 TYR 570 0.840 32.210 32.336 11.560 -99.200 -91.000 PHE 572 1.000 30.696 31.802 16.306 -99.200 -91.000 PHE 580 1.000 33.914 23.914 9.770 -99.200 -91.000 HIS 581 0.900 42.555 23.584 3.974 -99.200 -91.000 TYR 582 0.840 39.153 18.760 3.438 -99.200 -91.000 PHE 583 1.000 32.235 22.860 4.524 -99.200 -91.000 TYR 585 0.840 30.586 18.110 0.617 -99.200 -91.000 HIS 601 0.900 15.645 -1.177 15.233 -99.200 -91.000 PHE 629 1.000 25.131 3.301 9.019 -99.200 -91.000 PHE 636 1.000 21.792 9.879 15.371 -99.200 -91.000 HIS 642 0.900 16.935 5.397 33.940 -99.200 -91.000 TYR 643 0.840 22.707 10.414 33.700 -99.200 -91.000 HIS 650 0.900 19.200 4.356 37.965 -99.200 -91.000 TYR 657 0.840 25.867 3.042 26.777 -99.200 -91.000 PHE 662 1.000 30.976 -9.951 16.019 -99.200 -91.000 PHE 669 1.000 27.399 -1.579 7.458 -99.200 -91.000 TYR 684 0.840 51.323 11.972 -1.502 -99.200 -91.000 PHE 695 1.000 22.968 13.377 10.562 -99.200 -91.000 PHE 701 1.000 15.209 9.269 15.248 -99.200 -91.000 PHE 702 1.000 15.768 11.699 10.947 -99.200 -91.000 HIS 715 0.900 -3.259 -1.379 14.236 -99.200 -91.000 PHE 724 1.000 5.652 9.989 14.956 -99.200 -91.000 PHE 743 1.000 -2.824 -5.063 21.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nrzC1 ASP 571 HA -0.06 -0.11 0.20 -0.75 4.63 3.90 3nrzC1 ASP 571 HB2 -0.05 0.06 0.06 -0.04 2.71 2.73 3nrzC1 ASP 571 HB3 -0.05 0.01 0.10 -0.04 2.70 2.71 3nrzC1 THR 572 H -0.05 0.08 0.12 -0.55 8.28 7.88 3nrzC1 THR 572 HA -0.04 0.26 0.76 -0.75 4.39 4.62 3nrzC1 THR 572 HB -0.02 -0.05 0.14 -0.04 4.32 4.34 3nrzC1 THR 572 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 3nrzC1 VAL 573 H -0.09 0.05 -0.03 -0.55 8.24 7.62 3nrzC1 VAL 573 HA -0.05 0.07 0.57 -0.75 4.13 3.96 3nrzC1 VAL 573 HB -0.23 0.03 0.11 -0.04 2.12 1.99 3nrzC1 VAL 573 HG13 -0.15 -0.01 -0.05 -0.04 0.97 0.72 3nrzC1 VAL 573 HG23 -0.15 -0.01 -0.03 -0.04 0.95 0.72 3nrzC1 GLY 574 H -0.03 0.62 0.32 -0.55 8.43 8.80 3nrzC1 GLY 574 HA2 -0.02 0.14 0.24 -0.51 4.01 3.86 3nrzC1 GLY 574 HA3 -0.03 0.11 0.61 -0.51 4.01 4.18 3nrzC1 ARG 575 H -0.03 0.62 -0.04 -0.55 8.46 8.46 3nrzC1 ARG 575 HA -0.01 0.18 0.81 -0.75 4.34 4.57 3nrzC1 ARG 575 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 3nrzC1 ARG 575 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.72 3nrzC1 ARG 575 HG2 -0.02 0.00 -0.11 -0.04 1.67 1.50 3nrzC1 ARG 575 HG3 -0.03 0.09 -0.24 -0.04 1.67 1.45 3nrzC1 ARG 575 HD2 -0.02 0.21 0.04 -0.04 3.22 3.41 3nrzC1 ARG 575 HD3 -0.02 -0.10 0.02 -0.04 3.22 3.08 3nrzC1 PRO 576 HA -0.00 -0.18 0.53 -0.51 4.44 4.28 3nrzC1 PRO 576 HB2 -0.00 0.05 0.18 -0.04 2.28 2.47 3nrzC1 PRO 576 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 3nrzC1 PRO 576 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 3nrzC1 PRO 576 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3nrzC1 PRO 576 HD2 -0.01 0.15 0.17 -0.04 3.68 3.94 3nrzC1 PRO 576 HD3 -0.01 0.24 0.23 -0.04 3.65 4.07 3nrzC1 LEU 577 H -0.00 0.47 -0.01 -0.55 8.37 8.27 3nrzC1 LEU 577 HA 0.01 0.13 0.46 -0.75 4.35 4.19 3nrzC1 LEU 577 HB2 -0.00 0.05 0.05 -0.04 1.64 1.70 3nrzC1 LEU 577 HB3 -0.00 -0.10 0.09 -0.04 1.64 1.59 3nrzC1 LEU 577 HG 0.01 0.22 -0.16 -0.04 1.64 1.68 3nrzC1 LEU 577 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3nrzC1 LEU 577 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 3nrzC1 PRO 578 HA 0.05 -0.01 0.50 -0.51 4.44 4.47 3nrzC1 PRO 578 HB2 0.05 0.03 -0.04 -0.04 2.28 2.28 3nrzC1 PRO 578 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 3nrzC1 PRO 578 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 3nrzC1 PRO 578 HG3 0.02 0.08 0.08 -0.04 2.03 2.18 3nrzC1 PRO 578 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 3nrzC1 PRO 578 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 3nrzC1 HIS 579 H 0.15 0.12 0.13 -0.55 8.41 8.26 3nrzC1 HIS 579 HA 0.02 -0.03 0.46 -0.75 4.63 4.32 3nrzC1 HIS 579 HB2 0.02 0.12 0.14 -0.04 3.26 3.49 3nrzC1 HIS 579 HB3 0.02 0.01 0.11 -0.04 3.20 3.30 3nrzC1 HIS 579 HD2 0.01 0.18 -0.06 -0.04 6.97 7.06 3nrzC1 HIS 579 HE1 0.00 0.11 -0.04 -0.04 7.75 7.78 3nrzC1 LEU 580 H -0.13 0.01 0.19 -0.55 8.37 7.89 3nrzC1 LEU 580 HA 0.06 0.23 0.22 -0.75 4.35 4.11 3nrzC1 LEU 580 HB2 -0.01 -0.14 0.06 -0.04 1.64 1.51 3nrzC1 LEU 580 HB3 0.05 0.12 0.04 -0.04 1.64 1.80 3nrzC1 LEU 580 HG -0.04 -0.13 0.12 -0.04 1.64 1.55 3nrzC1 LEU 580 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3nrzC1 LEU 580 HD23 0.02 0.06 0.01 -0.04 0.89 0.94 3nrzC1 ALA 581 H 0.57 -0.05 -0.34 -0.55 8.40 8.03 3nrzC1 ALA 581 HA 0.10 0.27 0.74 -0.75 4.34 4.70 3nrzC1 ALA 581 HB3 0.13 0.01 0.02 -0.04 1.41 1.53 3nrzC1 ALA 582 H 0.16 0.63 -0.33 -0.55 8.40 8.31 3nrzC1 ALA 582 HA -0.03 0.01 0.23 -0.75 4.34 3.79 3nrzC1 ALA 582 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3nrzC1 ALA 583 H 0.05 0.20 -0.19 -0.55 8.40 7.91 3nrzC1 ALA 583 HA 0.03 0.11 0.40 -0.75 4.34 4.12 3nrzC1 ALA 583 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3nrzC1 MET 584 H 0.04 0.12 -0.23 -0.55 8.47 7.85 3nrzC1 MET 584 HA 0.03 0.13 0.47 -0.75 4.52 4.39 3nrzC1 MET 584 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 3nrzC1 MET 584 HB3 0.02 -0.04 -0.11 -0.04 2.03 1.85 3nrzC1 MET 584 HG2 0.02 0.05 -0.04 -0.04 2.63 2.63 3nrzC1 MET 584 HG3 0.04 -0.02 -0.00 -0.04 2.56 2.53 3nrzC1 MET 584 HE3 0.07 0.00 0.01 -0.04 2.10 2.14 3nrzC1 GLN 585 H 0.03 0.53 -0.16 -0.55 8.47 8.32 3nrzC1 GLN 585 HA 0.08 0.01 0.56 -0.75 4.36 4.26 3nrzC1 GLN 585 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 3nrzC1 GLN 585 HB3 0.06 0.01 0.00 -0.04 2.02 2.05 3nrzC1 GLN 585 HG2 0.10 -0.00 -0.06 -0.04 2.40 2.40 3nrzC1 GLN 585 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 3nrzC1 GLN 585 HE21 -0.24 -0.15 -0.11 -0.04 6.97 6.43 3nrzC1 GLN 585 HE22 -0.03 0.04 -0.11 -0.04 7.69 7.55 3nrzC1 ALA 586 H 0.03 0.47 -0.12 -0.55 8.40 8.24 3nrzC1 ALA 586 HA 0.03 0.06 0.45 -0.75 4.34 4.12 3nrzC1 ALA 586 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 3nrzC1 SER 587 H 0.03 0.18 -0.42 -0.55 8.46 7.71 3nrzC1 SER 587 HA 0.02 0.15 0.65 -0.75 4.49 4.57 3nrzC1 SER 587 HB2 0.02 -0.00 0.12 -0.04 3.95 4.04 3nrzC1 SER 587 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 3nrzC1 GLY 588 H 0.05 0.27 -0.44 -0.55 8.43 7.76 3nrzC1 GLY 588 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 3nrzC1 GLY 588 HA3 0.04 0.07 0.47 -0.51 4.01 4.08 3nrzC1 GLU 589 H 0.04 0.36 -0.09 -0.55 8.60 8.36 3nrzC1 GLU 589 HA 0.02 0.21 0.64 -0.75 4.29 4.40 3nrzC1 GLU 589 HB2 0.02 -0.08 0.05 -0.04 2.09 2.03 3nrzC1 GLU 589 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 3nrzC1 GLU 589 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 3nrzC1 GLU 589 HG3 0.02 0.14 -0.22 -0.04 2.34 2.24 3nrzC1 ALA 590 H 0.03 0.23 -0.17 -0.55 8.40 7.95 3nrzC1 ALA 590 HA -0.06 0.02 0.41 -0.75 4.34 3.96 3nrzC1 ALA 590 HB3 -0.06 -0.03 -0.15 -0.04 1.41 1.13 3nrzC1 VAL 591 H -0.13 0.09 0.11 -0.55 8.24 7.77 3nrzC1 VAL 591 HA -0.02 0.19 0.57 -0.75 4.13 4.11 3nrzC1 VAL 591 HB -0.08 -0.10 0.07 -0.04 2.12 1.97 3nrzC1 VAL 591 HG13 -0.06 0.01 -0.29 -0.04 0.97 0.59 3nrzC1 VAL 591 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.88 3nrzC1 TYR 592 H 0.18 0.22 0.10 -0.55 8.29 8.25 3nrzC1 TYR 592 HA -0.01 0.17 0.73 -0.75 4.56 4.69 3nrzC1 TYR 592 HB2 -0.01 0.04 0.00 -0.04 3.06 3.05 3nrzC1 TYR 592 HB3 -0.01 -0.10 0.09 -0.04 2.98 2.91 3nrzC1 TYR 592 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.95 3nrzC1 TYR 592 HE2 -0.01 0.04 -0.24 -0.04 6.85 6.59 3nrzC1 CYS 593 H 0.12 0.14 0.10 -0.55 8.50 8.32 3nrzC1 CYS 593 HA 0.03 0.09 0.17 -0.75 4.58 4.11 3nrzC1 CYS 593 HB2 0.06 -0.02 0.05 -0.04 2.97 3.02 3nrzC1 CYS 593 HB3 0.05 -0.03 0.07 -0.04 2.97 3.03 3nrzC1 ASP 594 H 0.07 0.03 -0.16 -0.55 8.40 7.78 3nrzC1 ASP 594 HA 0.04 0.17 0.37 -0.75 4.63 4.45 3nrzC1 ASP 594 HB2 0.05 -0.07 0.03 -0.04 2.71 2.68 3nrzC1 ASP 594 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 3nrzC1 ASP 595 H 0.06 0.30 -0.42 -0.55 8.40 7.79 3nrzC1 ASP 595 HA 0.02 0.13 0.62 -0.75 4.63 4.64 3nrzC1 ASP 595 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 3nrzC1 ASP 595 HB3 0.04 0.07 0.08 -0.04 2.70 2.84 3nrzC1 ILE 596 H -0.04 0.27 -0.31 -0.55 8.25 7.62 3nrzC1 ILE 596 HA -0.13 0.02 0.43 -0.75 4.18 3.74 3nrzC1 ILE 596 HB -0.16 0.11 0.09 -0.04 1.89 1.89 3nrzC1 ILE 596 HG12 -0.25 -0.03 -0.04 -0.04 1.49 1.13 3nrzC1 ILE 596 HG13 -0.12 -0.01 -0.10 -0.04 1.21 0.94 3nrzC1 ILE 596 HG23 -0.39 0.03 -0.11 -0.04 0.93 0.42 3nrzC1 ILE 596 HD13 -0.40 -0.03 -0.03 -0.04 0.88 0.38 3nrzC1 PRO 597 HA -0.07 0.05 0.40 -0.51 4.44 4.32 3nrzC1 PRO 597 HB2 -0.19 -0.02 -0.09 -0.04 2.28 1.94 3nrzC1 PRO 597 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 3nrzC1 PRO 597 HG2 -0.11 -0.01 0.05 -0.04 2.03 1.92 3nrzC1 PRO 597 HG3 -0.07 0.07 0.09 -0.04 2.03 2.07 3nrzC1 PRO 597 HD2 -0.18 0.02 0.15 -0.04 3.68 3.63 3nrzC1 PRO 597 HD3 -0.11 0.15 0.23 -0.04 3.65 3.89 3nrzC1 ARG 598 H -0.04 0.08 0.13 -0.55 8.46 8.08 3nrzC1 ARG 598 HA -0.09 0.07 0.57 -0.75 4.34 4.14 3nrzC1 ARG 598 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 3nrzC1 ARG 598 HB3 0.03 0.08 0.05 -0.04 1.80 1.91 3nrzC1 ARG 598 HG2 0.15 -0.01 -0.02 -0.04 1.67 1.75 3nrzC1 ARG 598 HG3 0.03 0.10 -0.08 -0.04 1.67 1.68 3nrzC1 ARG 598 HD2 0.08 0.05 0.02 -0.04 3.22 3.32 3nrzC1 ARG 598 HD3 0.07 -0.04 0.06 -0.04 3.22 3.27 3nrzC1 TYR 599 H 0.03 0.10 0.12 -0.55 8.29 7.98 3nrzC1 TYR 599 HA -0.01 0.10 0.63 -0.75 4.56 4.53 3nrzC1 TYR 599 HB2 -0.02 0.02 0.10 -0.04 3.06 3.12 3nrzC1 TYR 599 HB3 -0.01 -0.08 0.06 -0.04 2.98 2.92 3nrzC1 TYR 599 HD2 -0.01 -0.03 0.04 -0.04 7.15 7.11 3nrzC1 TYR 599 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 3nrzC1 GLU 600 H 0.17 0.13 0.15 -0.55 8.60 8.50 3nrzC1 GLU 600 HA 0.08 0.11 0.34 -0.75 4.29 4.07 3nrzC1 GLU 600 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 3nrzC1 GLU 600 HB3 0.06 0.00 0.14 -0.04 1.99 2.15 3nrzC1 GLU 600 HG2 0.10 -0.06 0.14 -0.04 2.34 2.48 3nrzC1 GLU 600 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 3nrzC1 ASN 601 H 0.11 -0.03 -0.35 -0.55 8.53 7.71 3nrzC1 ASN 601 HA 0.13 0.21 0.66 -0.75 4.76 5.01 3nrzC1 ASN 601 HB2 0.12 0.05 0.15 -0.04 2.88 3.16 3nrzC1 ASN 601 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 3nrzC1 ASN 601 HD21 -0.26 0.04 0.04 -0.04 7.03 6.82 3nrzC1 ASN 601 HD22 -0.45 0.04 0.03 -0.04 7.74 7.31 3nrzC1 GLU 602 H 0.10 0.41 -0.38 -0.55 8.60 8.19 3nrzC1 GLU 602 HA 0.03 0.20 0.32 -0.75 4.29 4.09 3nrzC1 GLU 602 HB2 0.08 -0.21 0.10 -0.04 2.09 2.02 3nrzC1 GLU 602 HB3 -0.06 0.04 0.07 -0.04 1.99 1.99 3nrzC1 GLU 602 HG2 -0.42 0.04 -0.18 -0.04 2.34 1.74 3nrzC1 GLU 602 HG3 -0.11 0.08 -0.33 -0.04 2.34 1.94 3nrzC1 LEU 603 H -0.10 0.61 0.37 -0.55 8.37 8.71 3nrzC1 LEU 603 HA -0.01 0.23 0.90 -0.75 4.35 4.72 3nrzC1 LEU 603 HB2 -0.07 -0.07 0.01 -0.04 1.64 1.47 3nrzC1 LEU 603 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.66 3nrzC1 LEU 603 HG -0.07 0.15 0.01 -0.04 1.64 1.70 3nrzC1 LEU 603 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.50 3nrzC1 LEU 603 HD23 -0.07 0.01 -0.20 -0.04 0.89 0.58 3nrzC1 PHE 604 H 0.18 0.62 0.34 -0.55 8.34 8.93 3nrzC1 PHE 604 HA 0.03 0.26 1.08 -0.75 4.62 5.24 3nrzC1 PHE 604 HB2 0.03 -0.04 -0.28 -0.04 3.15 2.81 3nrzC1 PHE 604 HB3 0.03 -0.02 -0.08 -0.04 3.06 2.95 3nrzC1 PHE 604 HD2 0.03 0.03 -0.27 -0.04 7.28 7.03 3nrzC1 PHE 604 HE2 0.02 0.13 -0.03 -0.04 7.38 7.46 3nrzC1 PHE 604 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 3nrzC1 LEU 605 H 0.14 0.53 0.40 -0.55 8.37 8.90 3nrzC1 LEU 605 HA 0.08 0.40 1.03 -0.75 4.35 5.10 3nrzC1 LEU 605 HB2 0.04 0.01 -0.15 -0.04 1.64 1.50 3nrzC1 LEU 605 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.58 3nrzC1 LEU 605 HG 0.06 0.10 -0.16 -0.04 1.64 1.60 3nrzC1 LEU 605 HD13 0.07 -0.02 -0.32 -0.04 0.93 0.62 3nrzC1 LEU 605 HD23 0.09 -0.04 -0.38 -0.04 0.89 0.52 3nrzC1 ARG 606 H 0.09 0.73 0.35 -0.55 8.46 9.08 3nrzC1 ARG 606 HA 0.10 0.05 0.82 -0.75 4.34 4.55 3nrzC1 ARG 606 HB2 0.11 -0.05 -0.18 -0.04 1.90 1.74 3nrzC1 ARG 606 HB3 0.12 0.03 0.07 -0.04 1.80 1.97 3nrzC1 ARG 606 HG2 0.11 0.05 -0.06 -0.04 1.67 1.73 3nrzC1 ARG 606 HG3 0.10 0.11 -0.01 -0.04 1.67 1.84 3nrzC1 ARG 606 HD2 0.08 -0.01 0.11 -0.04 3.22 3.36 3nrzC1 ARG 606 HD3 0.08 -0.02 -0.05 -0.04 3.22 3.19 3nrzC1 LEU 607 H 0.09 0.06 0.10 -0.55 8.37 8.08 3nrzC1 LEU 607 HA 0.11 0.15 0.75 -0.75 4.35 4.60 3nrzC1 LEU 607 HB2 0.10 -0.07 0.07 -0.04 1.64 1.70 3nrzC1 LEU 607 HB3 0.12 0.10 0.02 -0.04 1.64 1.84 3nrzC1 LEU 607 HG 0.09 -0.08 -0.00 -0.04 1.64 1.61 3nrzC1 LEU 607 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 3nrzC1 LEU 607 HD23 0.15 0.02 -0.03 -0.04 0.89 0.99 3nrzC1 VAL 608 H 0.11 0.74 0.33 -0.55 8.24 8.88 3nrzC1 VAL 608 HA 0.14 0.20 0.85 -0.75 4.13 4.57 3nrzC1 VAL 608 HB 0.25 -0.12 -0.05 -0.04 2.12 2.16 3nrzC1 VAL 608 HG13 0.14 0.03 -0.17 -0.04 0.97 0.93 3nrzC1 VAL 608 HG23 0.29 0.02 -0.12 -0.04 0.95 1.09 3nrzC1 THR 609 H 0.13 0.31 0.10 -0.55 8.28 8.27 3nrzC1 THR 609 HA 0.14 0.18 0.58 -0.75 4.39 4.54 3nrzC1 THR 609 HB 0.11 -0.04 -0.15 -0.04 4.32 4.20 3nrzC1 THR 609 HG23 0.10 0.02 -0.09 -0.04 1.22 1.21 3nrzC1 SER 610 H 0.16 0.56 0.07 -0.55 8.46 8.71 3nrzC1 SER 610 HA 0.25 -0.03 0.51 -0.75 4.49 4.47 3nrzC1 SER 610 HB2 0.19 -0.03 0.09 -0.04 3.95 4.16 3nrzC1 SER 610 HB3 0.17 -0.04 0.11 -0.04 3.93 4.13 3nrzC1 THR 611 H 0.10 0.07 0.15 -0.55 8.28 8.05 3nrzC1 THR 611 HA 0.02 0.30 0.97 -0.75 4.39 4.93 3nrzC1 THR 611 HB 0.01 -0.04 0.16 -0.04 4.32 4.42 3nrzC1 THR 611 HG23 0.10 0.03 -0.03 -0.04 1.22 1.28 3nrzC1 ARG 612 H -0.21 0.08 -0.13 -0.55 8.46 7.64 3nrzC1 ARG 612 HA -0.15 0.22 0.84 -0.75 4.34 4.49 3nrzC1 ARG 612 HB2 -0.39 -0.02 -0.22 -0.04 1.90 1.24 3nrzC1 ARG 612 HB3 -0.20 -0.00 -0.16 -0.04 1.80 1.39 3nrzC1 ARG 612 HG2 -1.25 -0.08 -0.26 -0.04 1.67 0.04 3nrzC1 ARG 612 HG3 -0.89 -0.01 -0.17 -0.04 1.67 0.56 3nrzC1 ARG 612 HD2 -0.18 -0.01 -0.05 -0.04 3.22 2.94 3nrzC1 ARG 612 HD3 -0.21 0.14 -0.09 -0.04 3.22 3.02 3nrzC1 ALA 613 H -0.04 0.22 0.04 -0.55 8.40 8.08 3nrzC1 ALA 613 HA 0.01 -0.11 0.27 -0.75 4.34 3.76 3nrzC1 ALA 613 HB3 -0.00 0.07 0.07 -0.04 1.41 1.50 3nrzC1 HIS 614 H 0.05 0.12 -0.24 -0.55 8.41 7.80 3nrzC1 HIS 614 HA 0.03 0.35 0.60 -0.75 4.63 4.86 3nrzC1 HIS 614 HB2 -0.01 0.00 -0.33 -0.04 3.26 2.89 3nrzC1 HIS 614 HB3 -0.01 0.09 -0.15 -0.04 3.20 3.08 3nrzC1 HIS 614 HD2 0.05 0.33 0.23 -0.04 6.97 7.54 3nrzC1 HIS 614 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.64 3nrzC1 ALA 615 H 0.15 0.58 0.21 -0.55 8.40 8.79 3nrzC1 ALA 615 HA -0.08 0.15 0.60 -0.75 4.34 4.25 3nrzC1 ALA 615 HB3 0.05 -0.01 -0.24 -0.04 1.41 1.16 3nrzC1 LYS 616 H 0.01 0.59 0.28 -0.55 8.42 8.73 3nrzC1 LYS 616 HA 0.04 0.19 0.99 -0.75 4.32 4.79 3nrzC1 LYS 616 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 3nrzC1 LYS 616 HB3 0.01 0.00 0.19 -0.04 1.79 1.95 3nrzC1 LYS 616 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 3nrzC1 LYS 616 HG3 0.01 -0.08 -0.60 -0.04 1.46 0.75 3nrzC1 LYS 616 HD2 0.02 0.36 0.23 -0.04 1.69 2.26 3nrzC1 LYS 616 HD3 0.01 -0.12 0.03 -0.04 1.68 1.56 3nrzC1 LYS 616 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.84 3nrzC1 LYS 616 HE3 -0.00 0.10 -0.06 -0.04 2.99 2.98 3nrzC1 ILE 617 H 0.04 0.80 0.24 -0.55 8.25 8.78 3nrzC1 ILE 617 HA -0.04 0.08 0.83 -0.75 4.18 4.30 3nrzC1 ILE 617 HB -0.00 0.13 0.02 -0.04 1.89 1.99 3nrzC1 ILE 617 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.25 3nrzC1 ILE 617 HG13 0.08 -0.09 -0.33 -0.04 1.21 0.83 3nrzC1 ILE 617 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 3nrzC1 ILE 617 HD13 0.01 -0.00 -0.44 -0.04 0.88 0.41 3nrzC1 LYS 618 H -0.09 0.67 0.33 -0.55 8.42 8.77 3nrzC1 LYS 618 HA -0.03 0.10 0.55 -0.75 4.32 4.19 3nrzC1 LYS 618 HB2 -0.01 -0.03 -0.17 -0.04 1.87 1.61 3nrzC1 LYS 618 HB3 -0.05 0.00 -0.20 -0.04 1.79 1.50 3nrzC1 LYS 618 HG2 -0.04 -0.02 -0.19 -0.04 1.46 1.18 3nrzC1 LYS 618 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 3nrzC1 LYS 618 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 3nrzC1 LYS 618 HD3 -0.01 0.04 -0.18 -0.04 1.68 1.49 3nrzC1 LYS 618 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3nrzC1 LYS 618 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3nrzC1 SER 619 H -0.14 0.30 0.23 -0.55 8.46 8.31 3nrzC1 SER 619 HA -0.07 0.13 0.44 -0.75 4.49 4.24 3nrzC1 SER 619 HB2 -0.07 -0.00 0.02 -0.04 3.95 3.85 3nrzC1 SER 619 HB3 -0.06 0.16 -0.24 -0.04 3.93 3.75 3nrzC1 ILE 620 H -0.10 0.25 0.11 -0.55 8.25 7.96 3nrzC1 ILE 620 HA -0.17 0.29 0.98 -0.75 4.18 4.53 3nrzC1 ILE 620 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 3nrzC1 ILE 620 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.27 3nrzC1 ILE 620 HG13 -0.08 -0.10 -0.45 -0.04 1.21 0.53 3nrzC1 ILE 620 HG23 -0.41 -0.01 -0.25 -0.04 0.93 0.22 3nrzC1 ILE 620 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 3nrzC1 ASP 621 H -0.18 0.89 0.28 -0.55 8.40 8.85 3nrzC1 ASP 621 HA -0.15 0.11 0.91 -0.75 4.63 4.75 3nrzC1 ASP 621 HB2 -0.11 0.04 -0.01 -0.04 2.71 2.59 3nrzC1 ASP 621 HB3 -0.12 0.01 0.22 -0.04 2.70 2.76 3nrzC1 VAL 622 H -0.18 0.23 0.18 -0.55 8.24 7.92 3nrzC1 VAL 622 HA -0.24 0.21 0.81 -0.75 4.13 4.15 3nrzC1 VAL 622 HB -0.21 0.00 0.08 -0.04 2.12 1.95 3nrzC1 VAL 622 HG13 -0.61 0.03 -0.19 -0.04 0.97 0.16 3nrzC1 VAL 622 HG23 -0.11 0.02 -0.07 -0.04 0.95 0.76 3nrzC1 SER 623 H -0.14 0.08 -0.07 -0.55 8.46 7.78 3nrzC1 SER 623 HA -0.13 0.11 0.34 -0.75 4.49 4.05 3nrzC1 SER 623 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.88 3nrzC1 SER 623 HB3 -0.08 0.07 -0.04 -0.04 3.93 3.84 3nrzC1 GLU 624 H -0.13 0.13 -0.15 -0.55 8.60 7.90 3nrzC1 GLU 624 HA -0.10 0.13 0.53 -0.75 4.29 4.09 3nrzC1 GLU 624 HB2 -0.09 0.18 0.05 -0.04 2.09 2.18 3nrzC1 GLU 624 HB3 -0.07 0.02 0.02 -0.04 1.99 1.92 3nrzC1 GLU 624 HG2 -0.08 -0.12 0.00 -0.04 2.34 2.10 3nrzC1 GLU 624 HG3 -0.06 0.06 0.02 -0.04 2.34 2.32 3nrzC1 ALA 625 H -0.19 0.08 -0.29 -0.55 8.40 7.45 3nrzC1 ALA 625 HA -0.14 0.06 0.47 -0.75 4.34 3.98 3nrzC1 ALA 625 HB3 -0.20 0.04 0.00 -0.04 1.41 1.21 3nrzC1 GLN 626 H -0.44 0.43 -0.27 -0.55 8.47 7.64 3nrzC1 GLN 626 HA -1.02 0.05 0.39 -0.75 4.36 3.03 3nrzC1 GLN 626 HB2 -0.23 0.15 0.05 -0.04 2.15 2.07 3nrzC1 GLN 626 HB3 -0.17 -0.02 0.02 -0.04 2.02 1.81 3nrzC1 GLN 626 HG2 -0.23 0.01 -0.04 -0.04 2.40 2.10 3nrzC1 GLN 626 HG3 -0.51 0.03 -0.03 -0.04 2.39 1.85 3nrzC1 GLN 626 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3nrzC1 GLN 626 HE22 0.07 0.03 -0.03 -0.04 7.69 7.71 3nrzC1 LYS 627 H -0.18 0.29 -0.57 -0.55 8.42 7.41 3nrzC1 LYS 627 HA -0.07 0.10 0.64 -0.75 4.32 4.23 3nrzC1 LYS 627 HB2 -0.07 0.14 0.07 -0.04 1.87 1.96 3nrzC1 LYS 627 HB3 -0.05 -0.08 0.11 -0.04 1.79 1.73 3nrzC1 LYS 627 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.30 3nrzC1 LYS 627 HG3 -0.10 0.15 0.03 -0.04 1.46 1.50 3nrzC1 LYS 627 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.55 3nrzC1 LYS 627 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.57 3nrzC1 LYS 627 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.81 3nrzC1 LYS 627 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3nrzC1 VAL 628 H -0.12 0.39 -0.35 -0.55 8.24 7.61 3nrzC1 VAL 628 HA -0.05 0.07 0.60 -0.75 4.13 3.99 3nrzC1 VAL 628 HB 0.05 0.07 0.14 -0.04 2.12 2.34 3nrzC1 VAL 628 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 3nrzC1 VAL 628 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 3nrzC1 PRO 629 HA -0.08 0.05 0.48 -0.51 4.44 4.38 3nrzC1 PRO 629 HB2 -0.56 -0.06 0.04 -0.04 2.28 1.66 3nrzC1 PRO 629 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 3nrzC1 PRO 629 HG2 -0.08 -0.02 0.10 -0.04 2.03 1.99 3nrzC1 PRO 629 HG3 -0.06 0.07 0.12 -0.04 2.03 2.11 3nrzC1 PRO 629 HD2 -0.11 0.01 0.24 -0.04 3.68 3.77 3nrzC1 PRO 629 HD3 -0.06 0.35 0.30 -0.04 3.65 4.20 3nrzC1 GLY 630 H -0.02 0.18 0.19 -0.55 8.43 8.22 3nrzC1 GLY 630 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 3nrzC1 GLY 630 HA3 0.05 -0.07 0.37 -0.51 4.01 3.85 3nrzC1 PHE 631 H 0.14 0.47 -0.39 -0.55 8.34 8.01 3nrzC1 PHE 631 HA 0.03 -0.04 0.58 -0.75 4.62 4.44 3nrzC1 PHE 631 HB2 -0.00 0.09 0.07 -0.04 3.15 3.27 3nrzC1 PHE 631 HB3 -0.01 0.07 0.07 -0.04 3.06 3.15 3nrzC1 PHE 631 HD2 0.03 0.01 -0.20 -0.04 7.28 7.08 3nrzC1 PHE 631 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.18 3nrzC1 PHE 631 HZ 0.11 -0.11 -0.31 -0.04 7.32 6.97 3nrzC1 VAL 632 H -0.64 0.54 0.42 -0.55 8.24 8.01 3nrzC1 VAL 632 HA -0.16 0.17 0.88 -0.75 4.13 4.26 3nrzC1 VAL 632 HB -0.24 -0.01 -0.02 -0.04 2.12 1.81 3nrzC1 VAL 632 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.63 3nrzC1 VAL 632 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.66 3nrzC1 CYS 633 H -0.67 0.29 0.35 -0.55 8.50 7.92 3nrzC1 CYS 633 HA -0.20 0.11 0.55 -0.75 4.58 4.28 3nrzC1 CYS 633 HB2 -0.03 0.04 0.06 -0.04 2.97 2.99 3nrzC1 CYS 633 HB3 -0.10 0.18 -0.19 -0.04 2.97 2.82 3nrzC1 PHE 634 H 0.27 0.21 0.17 -0.55 8.34 8.44 3nrzC1 PHE 634 HA 0.02 0.27 1.02 -0.75 4.62 5.18 3nrzC1 PHE 634 HB2 0.25 -0.02 0.03 -0.04 3.15 3.37 3nrzC1 PHE 634 HB3 0.09 -0.02 0.09 -0.04 3.06 3.18 3nrzC1 PHE 634 HD2 0.02 -0.02 -0.22 -0.04 7.28 7.01 3nrzC1 PHE 634 HE2 -0.05 -0.03 -0.20 -0.04 7.38 7.06 3nrzC1 PHE 634 HZ -0.08 -0.01 -0.21 -0.04 7.32 6.98 3nrzC1 LEU 635 H -0.74 0.76 0.32 -0.55 8.37 8.17 3nrzC1 LEU 635 HA -0.26 0.16 0.81 -0.75 4.35 4.31 3nrzC1 LEU 635 HB2 -0.48 -0.12 0.07 -0.04 1.64 1.07 3nrzC1 LEU 635 HB3 -0.26 0.06 -0.09 -0.04 1.64 1.31 3nrzC1 LEU 635 HG -0.15 -0.01 -0.21 -0.04 1.64 1.24 3nrzC1 LEU 635 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 3nrzC1 LEU 635 HD23 -0.04 0.04 -0.19 -0.04 0.89 0.66 3nrzC1 SER 636 H -0.25 0.21 0.18 -0.55 8.46 8.06 3nrzC1 SER 636 HA -0.69 0.28 0.86 -0.75 4.49 4.18 3nrzC1 SER 636 HB2 -0.02 -0.17 0.05 -0.04 3.95 3.77 3nrzC1 SER 636 HB3 -0.01 0.17 0.16 -0.04 3.93 4.21 3nrzC1 ALA 637 H 0.02 0.33 0.13 -0.55 8.40 8.33 3nrzC1 ALA 637 HA 0.24 0.04 0.40 -0.75 4.34 4.27 3nrzC1 ALA 637 HB3 0.10 0.06 0.04 -0.04 1.41 1.57 3nrzC1 ASP 638 H 0.03 0.05 -0.22 -0.55 8.40 7.71 3nrzC1 ASP 638 HA 0.04 0.12 0.37 -0.75 4.63 4.40 3nrzC1 ASP 638 HB2 0.03 -0.04 0.00 -0.04 2.71 2.66 3nrzC1 ASP 638 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 3nrzC1 ASP 639 H 0.03 0.30 -0.46 -0.55 8.40 7.72 3nrzC1 ASP 639 HA 0.06 0.14 0.50 -0.75 4.63 4.57 3nrzC1 ASP 639 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 3nrzC1 ASP 639 HB3 0.06 0.02 0.03 -0.04 2.70 2.78 3nrzC1 ILE 640 H 0.07 0.29 -0.29 -0.55 8.25 7.78 3nrzC1 ILE 640 HA 0.02 0.06 0.37 -0.75 4.18 3.88 3nrzC1 ILE 640 HB 0.04 0.10 0.02 -0.04 1.89 2.01 3nrzC1 ILE 640 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.42 3nrzC1 ILE 640 HG13 0.19 0.00 -0.04 -0.04 1.21 1.33 3nrzC1 ILE 640 HG23 -0.04 0.01 -0.39 -0.04 0.93 0.46 3nrzC1 ILE 640 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.83 3nrzC1 PRO 641 HA -0.01 0.10 0.49 -0.51 4.44 4.50 3nrzC1 PRO 641 HB2 -0.15 0.07 -0.01 -0.04 2.28 2.15 3nrzC1 PRO 641 HB3 -0.05 -0.02 0.08 -0.04 2.02 2.00 3nrzC1 PRO 641 HG2 -0.40 0.07 0.14 -0.04 2.03 1.79 3nrzC1 PRO 641 HG3 -1.37 -0.02 0.08 -0.04 2.03 0.68 3nrzC1 PRO 641 HD2 -0.20 0.00 0.15 -0.04 3.68 3.59 3nrzC1 PRO 641 HD3 -0.15 0.23 0.24 -0.04 3.65 3.92 3nrzC1 GLY 642 H -0.10 0.24 -0.14 -0.55 8.43 7.88 3nrzC1 GLY 642 HA2 -0.05 0.12 0.70 -0.51 4.01 4.26 3nrzC1 GLY 642 HA3 -0.08 0.01 0.06 -0.51 4.01 3.49 3nrzC1 SER 643 H -0.06 0.32 0.32 -0.55 8.46 8.49 3nrzC1 SER 643 HA -0.03 0.18 0.98 -0.75 4.49 4.86 3nrzC1 SER 643 HB2 -0.04 0.06 -0.08 -0.04 3.95 3.84 3nrzC1 SER 643 HB3 -0.06 0.10 -0.01 -0.04 3.93 3.91 3nrzC1 ASN 644 H -0.02 0.20 0.14 -0.55 8.53 8.30 3nrzC1 ASN 644 HA -0.05 0.13 0.79 -0.75 4.76 4.88 3nrzC1 ASN 644 HB2 0.01 0.14 0.09 -0.04 2.88 3.08 3nrzC1 ASN 644 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 3nrzC1 ASN 644 HD21 0.06 0.48 0.16 -0.04 7.03 7.70 3nrzC1 ASN 644 HD22 0.04 -0.01 0.07 -0.04 7.74 7.79 3nrzC1 GLU 645 H -0.06 0.11 -0.19 -0.55 8.60 7.91 3nrzC1 GLU 645 HA -0.05 0.28 0.86 -0.75 4.29 4.63 3nrzC1 GLU 645 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 3nrzC1 GLU 645 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.97 3nrzC1 GLU 645 HG2 -0.08 -0.09 -0.25 -0.04 2.34 1.88 3nrzC1 GLU 645 HG3 -0.03 0.17 0.03 -0.04 2.34 2.47 3nrzC1 THR 646 H -0.11 0.64 0.16 -0.55 8.28 8.42 3nrzC1 THR 646 HA -0.42 0.21 0.70 -0.75 4.39 4.13 3nrzC1 THR 646 HB -0.22 0.12 -0.50 -0.04 4.32 3.68 3nrzC1 THR 646 HG23 -0.12 -0.01 -0.59 -0.04 1.22 0.46 3nrzC1 GLY 647 H -0.81 0.16 0.03 -0.55 8.43 7.26 3nrzC1 GLY 647 HA2 0.07 0.04 0.33 -0.51 4.01 3.93 3nrzC1 GLY 647 HA3 -0.04 0.08 0.64 -0.51 4.01 4.18 3nrzC1 LEU 648 H 0.13 0.09 0.14 -0.55 8.37 8.18 3nrzC1 LEU 648 HA 0.12 0.13 0.29 -0.75 4.35 4.14 3nrzC1 LEU 648 HB2 0.07 -0.09 0.14 -0.04 1.64 1.72 3nrzC1 LEU 648 HB3 -0.16 0.04 0.06 -0.04 1.64 1.54 3nrzC1 LEU 648 HG -0.48 0.08 -0.06 -0.04 1.64 1.15 3nrzC1 LEU 648 HD13 -0.05 0.02 0.03 -0.04 0.93 0.89 3nrzC1 LEU 648 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 3nrzC1 PHE 649 H 0.09 -0.10 -0.20 -0.55 8.34 7.58 3nrzC1 PHE 649 HA 0.02 0.31 0.84 -0.75 4.62 5.03 3nrzC1 PHE 649 HB2 -0.04 -0.16 0.07 -0.04 3.15 2.99 3nrzC1 PHE 649 HB3 -0.02 0.11 0.15 -0.04 3.06 3.27 3nrzC1 PHE 649 HD2 -0.00 -0.06 0.00 -0.04 7.28 7.18 3nrzC1 PHE 649 HE2 0.03 0.14 -0.01 -0.04 7.38 7.50 3nrzC1 PHE 649 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 3nrzC1 ASN 650 H -0.04 0.35 -0.53 -0.55 8.53 7.77 3nrzC1 ASN 650 HA -0.09 0.15 0.12 -0.75 4.76 4.19 3nrzC1 ASN 650 HB2 0.02 0.07 -0.44 -0.04 2.88 2.48 3nrzC1 ASN 650 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 3nrzC1 ASN 650 HD21 -0.05 -0.00 -0.11 -0.04 7.03 6.83 3nrzC1 ASN 650 HD22 -0.02 -0.02 -0.21 -0.04 7.74 7.45 3nrzC1 ASP 651 H 0.03 -0.15 -0.22 -0.55 8.40 7.51 3nrzC1 ASP 651 HA 0.03 0.27 0.82 -0.75 4.63 5.00 3nrzC1 ASP 651 HB2 0.05 0.07 0.17 -0.04 2.71 2.96 3nrzC1 ASP 651 HB3 0.05 0.14 -0.06 -0.04 2.70 2.79 3nrzC1 GLU 652 H -0.02 0.39 0.02 -0.55 8.60 8.45 3nrzC1 GLU 652 HA 0.04 0.22 0.88 -0.75 4.29 4.68 3nrzC1 GLU 652 HB2 -0.04 -0.03 -0.37 -0.04 2.09 1.61 3nrzC1 GLU 652 HB3 0.01 0.15 -0.06 -0.04 1.99 2.04 3nrzC1 GLU 652 HG2 0.01 0.16 -0.10 -0.04 2.34 2.37 3nrzC1 GLU 652 HG3 0.01 -0.23 -0.16 -0.04 2.34 1.92 3nrzC1 THR 653 H 0.11 0.14 0.10 -0.55 8.28 8.08 3nrzC1 THR 653 HA -0.01 0.47 1.07 -0.75 4.39 5.17 3nrzC1 THR 653 HB 0.04 0.14 -0.15 -0.04 4.32 4.32 3nrzC1 THR 653 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 3nrzC1 VAL 654 H -0.08 0.40 0.07 -0.55 8.24 8.07 3nrzC1 VAL 654 HA -0.21 0.01 0.53 -0.75 4.13 3.70 3nrzC1 VAL 654 HB -0.22 0.00 0.11 -0.04 2.12 1.96 3nrzC1 VAL 654 HG13 -0.76 0.00 -0.23 -0.04 0.97 -0.06 3nrzC1 VAL 654 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.63 3nrzC1 PHE 655 H -0.01 0.19 0.01 -0.55 8.34 7.98 3nrzC1 PHE 655 HA -0.00 0.23 0.61 -0.75 4.62 4.70 3nrzC1 PHE 655 HB2 -0.02 -0.12 -0.05 -0.04 3.15 2.92 3nrzC1 PHE 655 HB3 -0.02 0.29 -0.13 -0.04 3.06 3.16 3nrzC1 PHE 655 HD2 -0.03 0.01 -0.43 -0.04 7.28 6.80 3nrzC1 PHE 655 HE2 -0.05 0.03 -0.27 -0.04 7.38 7.05 3nrzC1 PHE 655 HZ -0.06 -0.01 -0.20 -0.04 7.32 7.01 3nrzC1 ALA 656 H 0.06 0.64 0.31 -0.55 8.40 8.86 3nrzC1 ALA 656 HA -0.06 -0.06 0.42 -0.75 4.34 3.89 3nrzC1 ALA 656 HB3 -0.33 0.03 0.01 -0.04 1.41 1.08 3nrzC1 LYS 657 H 0.02 0.01 0.21 -0.55 8.42 8.10 3nrzC1 LYS 657 HA 0.04 0.23 0.99 -0.75 4.32 4.82 3nrzC1 LYS 657 HB2 0.04 0.07 0.07 -0.04 1.87 2.01 3nrzC1 LYS 657 HB3 0.03 -0.11 0.22 -0.04 1.79 1.89 3nrzC1 LYS 657 HG2 0.03 0.00 -0.11 -0.04 1.46 1.33 3nrzC1 LYS 657 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 3nrzC1 LYS 657 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3nrzC1 LYS 657 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3nrzC1 LYS 657 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3nrzC1 LYS 657 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 3nrzC1 ASP 658 H 0.03 -0.00 0.22 -0.55 8.40 8.10 3nrzC1 ASP 658 HA 0.02 0.29 0.85 -0.75 4.63 5.04 3nrzC1 ASP 658 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 3nrzC1 ASP 658 HB3 0.02 0.03 0.07 -0.04 2.70 2.79 3nrzC1 THR 659 H 0.05 0.01 0.18 -0.55 8.28 7.98 3nrzC1 THR 659 HA 0.07 0.25 1.17 -0.75 4.39 5.13 3nrzC1 THR 659 HB 0.12 0.13 0.01 -0.04 4.32 4.54 3nrzC1 THR 659 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 3nrzC1 VAL 660 H 0.15 0.69 0.28 -0.55 8.24 8.81 3nrzC1 VAL 660 HA 0.11 0.11 0.84 -0.75 4.13 4.44 3nrzC1 VAL 660 HB 0.21 0.05 0.04 -0.04 2.12 2.37 3nrzC1 VAL 660 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 3nrzC1 VAL 660 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 3nrzC1 THR 661 H 0.84 0.05 0.13 -0.55 8.28 8.75 3nrzC1 THR 661 HA 0.12 0.27 1.10 -0.75 4.39 5.13 3nrzC1 THR 661 HB -0.07 0.04 0.19 -0.04 4.32 4.43 3nrzC1 THR 661 HG23 0.11 -0.00 -0.20 -0.04 1.22 1.08 3nrzC1 CYS 662 H 0.17 0.06 0.12 -0.55 8.50 8.31 3nrzC1 CYS 662 HA 0.01 0.29 0.17 -0.75 4.58 4.31 3nrzC1 CYS 662 HB2 -0.00 -0.10 -0.10 -0.04 2.97 2.72 3nrzC1 CYS 662 HB3 -0.05 0.24 -0.18 -0.04 2.97 2.94 3nrzC1 VAL 663 H 0.03 0.23 -0.01 -0.55 8.24 7.94 3nrzC1 VAL 663 HA 0.04 0.09 0.00 -0.75 4.13 3.50 3nrzC1 VAL 663 HB 0.04 -0.00 0.08 -0.04 2.12 2.20 3nrzC1 VAL 663 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3nrzC1 VAL 663 HG23 -0.01 -0.02 -0.47 -0.04 0.95 0.41 3nrzC1 GLY 664 H 0.07 0.02 -0.25 -0.55 8.43 7.72 3nrzC1 GLY 664 HA2 0.09 0.33 0.88 -0.51 4.01 4.80 3nrzC1 GLY 664 HA3 0.08 -0.02 0.21 -0.51 4.01 3.77 3nrzC1 HIS 665 H 0.19 0.43 -0.31 -0.55 8.41 8.18 3nrzC1 HIS 665 HA 0.07 0.01 0.38 -0.75 4.63 4.34 3nrzC1 HIS 665 HB2 0.07 0.07 0.20 -0.04 3.26 3.56 3nrzC1 HIS 665 HB3 0.10 -0.01 0.13 -0.04 3.20 3.37 3nrzC1 HIS 665 HD2 0.07 -0.04 0.11 -0.04 6.97 7.06 3nrzC1 HIS 665 HE1 0.07 0.09 0.04 -0.04 7.75 7.90 3nrzC1 ILE 666 H 0.33 0.11 0.24 -0.55 8.25 8.37 3nrzC1 ILE 666 HA 0.17 0.11 0.53 -0.75 4.18 4.24 3nrzC1 ILE 666 HB 0.15 0.08 0.23 -0.04 1.89 2.31 3nrzC1 ILE 666 HG12 0.12 -0.02 0.01 -0.04 1.49 1.56 3nrzC1 ILE 666 HG13 0.13 0.05 0.14 -0.04 1.21 1.50 3nrzC1 ILE 666 HG23 0.31 0.00 -0.01 -0.04 0.93 1.19 3nrzC1 ILE 666 HD13 0.05 -0.01 0.02 -0.04 0.88 0.90 3nrzC1 ILE 667 H 0.15 0.70 0.52 -0.55 8.25 9.07 3nrzC1 ILE 667 HA 0.08 0.02 0.93 -0.75 4.18 4.45 3nrzC1 ILE 667 HB 0.13 0.04 -0.10 -0.04 1.89 1.93 3nrzC1 ILE 667 HG12 0.04 -0.03 -0.16 -0.04 1.49 1.30 3nrzC1 ILE 667 HG13 0.10 0.13 -0.15 -0.04 1.21 1.24 3nrzC1 ILE 667 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 3nrzC1 ILE 667 HD13 0.15 -0.01 -0.24 -0.04 0.88 0.73 3nrzC1 GLY 668 H 0.10 0.41 0.38 -0.55 8.43 8.77 3nrzC1 GLY 668 HA2 -1.14 0.08 0.50 -0.51 4.01 2.94 3nrzC1 GLY 668 HA3 -0.55 0.08 0.44 -0.51 4.01 3.48 3nrzC1 ALA 669 H -0.96 0.58 0.37 -0.55 8.40 7.84 3nrzC1 ALA 669 HA -0.02 0.09 0.78 -0.75 4.34 4.44 3nrzC1 ALA 669 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 3nrzC1 VAL 670 H 0.09 0.65 0.33 -0.55 8.24 8.76 3nrzC1 VAL 670 HA 0.11 0.27 1.12 -0.75 4.13 4.87 3nrzC1 VAL 670 HB 0.18 0.00 0.16 -0.04 2.12 2.43 3nrzC1 VAL 670 HG13 0.23 -0.01 -0.14 -0.04 0.97 1.01 3nrzC1 VAL 670 HG23 0.43 -0.01 -0.14 -0.04 0.95 1.19 3nrzC1 VAL 671 H -0.17 0.67 0.40 -0.55 8.24 8.58 3nrzC1 VAL 671 HA 0.00 0.32 1.07 -0.75 4.13 4.76 3nrzC1 VAL 671 HB -0.17 -0.10 0.15 -0.04 2.12 1.97 3nrzC1 VAL 671 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 3nrzC1 VAL 671 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.64 3nrzC1 ALA 672 H 0.08 0.65 0.39 -0.55 8.40 8.97 3nrzC1 ALA 672 HA -0.03 0.24 0.81 -0.75 4.34 4.61 3nrzC1 ALA 672 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.36 3nrzC1 ASP 673 H 0.14 0.42 0.26 -0.55 8.40 8.67 3nrzC1 ASP 673 HA 0.17 0.18 0.52 -0.75 4.63 4.75 3nrzC1 ASP 673 HB2 0.13 0.04 0.13 -0.04 2.71 2.97 3nrzC1 ASP 673 HB3 0.09 0.07 0.15 -0.04 2.70 2.96 3nrzC1 THR 674 H 0.15 0.08 -0.08 -0.55 8.28 7.88 3nrzC1 THR 674 HA -0.45 0.34 0.67 -0.75 4.39 4.20 3nrzC1 THR 674 HB -0.34 0.02 0.14 -0.04 4.32 4.11 3nrzC1 THR 674 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.02 3nrzC1 PRO 675 HA -0.08 0.12 0.49 -0.51 4.44 4.45 3nrzC1 PRO 675 HB2 -0.13 0.03 -0.01 -0.04 2.28 2.13 3nrzC1 PRO 675 HB3 -0.16 0.07 0.09 -0.04 2.02 1.98 3nrzC1 PRO 675 HG2 -0.30 -0.00 0.08 -0.04 2.03 1.77 3nrzC1 PRO 675 HG3 -0.42 0.11 0.07 -0.04 2.03 1.74 3nrzC1 PRO 675 HD2 -0.66 0.11 0.22 -0.04 3.68 3.31 3nrzC1 PRO 675 HD3 -2.34 0.26 0.12 -0.04 3.65 1.64 3nrzC1 GLU 676 H -0.24 0.17 -0.12 -0.55 8.60 7.87 3nrzC1 GLU 676 HA -0.05 0.10 0.52 -0.75 4.29 4.09 3nrzC1 GLU 676 HB2 -0.28 -0.02 0.06 -0.04 2.09 1.80 3nrzC1 GLU 676 HB3 -0.11 0.06 -0.02 -0.04 1.99 1.88 3nrzC1 GLU 676 HG2 -0.10 0.06 0.02 -0.04 2.34 2.28 3nrzC1 GLU 676 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 3nrzC1 HIS 677 H -0.18 0.06 -0.26 -0.55 8.41 7.49 3nrzC1 HIS 677 HA 0.04 0.09 0.42 -0.75 4.63 4.42 3nrzC1 HIS 677 HB2 0.03 -0.12 0.08 -0.04 3.26 3.22 3nrzC1 HIS 677 HB3 0.07 0.19 -0.03 -0.04 3.20 3.38 3nrzC1 HIS 677 HD2 0.02 -0.03 -0.09 -0.04 6.97 6.83 3nrzC1 HIS 677 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 3nrzC1 ALA 678 H 0.10 0.46 -0.20 -0.55 8.40 8.22 3nrzC1 ALA 678 HA 0.16 0.04 0.26 -0.75 4.34 4.04 3nrzC1 ALA 678 HB3 0.12 0.03 -0.08 -0.04 1.41 1.44 3nrzC1 GLU 679 H 0.06 0.51 -0.25 -0.55 8.60 8.39 3nrzC1 GLU 679 HA 0.09 -0.02 0.40 -0.75 4.29 4.01 3nrzC1 GLU 679 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 3nrzC1 GLU 679 HB3 0.04 0.14 0.18 -0.04 1.99 2.31 3nrzC1 GLU 679 HG2 0.04 0.02 -0.15 -0.04 2.34 2.21 3nrzC1 GLU 679 HG3 0.05 -0.06 0.06 -0.04 2.34 2.34 3nrzC1 ARG 680 H 0.10 0.54 -0.13 -0.55 8.46 8.42 3nrzC1 ARG 680 HA 0.10 -0.00 0.37 -0.75 4.34 4.05 3nrzC1 ARG 680 HB2 0.14 0.11 0.18 -0.04 1.90 2.29 3nrzC1 ARG 680 HB3 0.09 -0.01 -0.02 -0.04 1.80 1.82 3nrzC1 ARG 680 HG2 0.07 -0.06 0.04 -0.04 1.67 1.67 3nrzC1 ARG 680 HG3 0.11 0.16 0.01 -0.04 1.67 1.91 3nrzC1 ARG 680 HD2 0.14 0.01 -0.02 -0.04 3.22 3.31 3nrzC1 ARG 680 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 3nrzC1 ALA 681 H 0.14 0.62 -0.14 -0.55 8.40 8.48 3nrzC1 ALA 681 HA 0.07 0.01 0.41 -0.75 4.34 4.08 3nrzC1 ALA 681 HB3 0.24 0.01 0.08 -0.04 1.41 1.70 3nrzC1 ALA 682 H 0.15 0.62 -0.10 -0.55 8.40 8.52 3nrzC1 ALA 682 HA 0.15 -0.03 0.39 -0.75 4.34 4.09 3nrzC1 ALA 682 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 3nrzC1 HIS 683 H 0.18 0.46 -0.25 -0.55 8.41 8.26 3nrzC1 HIS 683 HA 0.05 0.02 0.41 -0.75 4.63 4.36 3nrzC1 HIS 683 HB2 0.04 -0.03 0.12 -0.04 3.26 3.35 3nrzC1 HIS 683 HB3 0.04 0.13 0.10 -0.04 3.20 3.42 3nrzC1 HIS 683 HD2 0.02 -0.00 -0.09 -0.04 6.97 6.85 3nrzC1 HIS 683 HE1 0.03 -0.03 0.03 -0.04 7.75 7.73 3nrzC1 VAL 684 H 0.03 0.33 -0.41 -0.55 8.24 7.64 3nrzC1 VAL 684 HA -0.16 0.10 0.50 -0.75 4.13 3.82 3nrzC1 VAL 684 HB -0.05 0.01 -0.11 -0.04 2.12 1.92 3nrzC1 VAL 684 HG13 -0.06 -0.04 -0.02 -0.04 0.97 0.81 3nrzC1 VAL 684 HG23 0.04 0.10 -0.05 -0.04 0.95 1.00 3nrzC1 VAL 685 H -0.04 0.34 -0.28 -0.55 8.24 7.71 3nrzC1 VAL 685 HA -0.15 0.05 0.75 -0.75 4.13 4.03 3nrzC1 VAL 685 HB -0.01 0.14 0.12 -0.04 2.12 2.33 3nrzC1 VAL 685 HG13 -0.24 -0.04 -0.25 -0.04 0.97 0.40 3nrzC1 VAL 685 HG23 -0.01 0.02 0.00 -0.04 0.95 0.93 3nrzC1 LYS 686 H -0.15 0.49 0.34 -0.55 8.42 8.55 3nrzC1 LYS 686 HA -0.09 0.22 0.87 -0.75 4.32 4.56 3nrzC1 LYS 686 HB2 -0.11 -0.12 0.19 -0.04 1.87 1.79 3nrzC1 LYS 686 HB3 -0.09 0.01 -0.08 -0.04 1.79 1.59 3nrzC1 LYS 686 HG2 -0.07 -0.03 -0.01 -0.04 1.46 1.31 3nrzC1 LYS 686 HG3 -0.09 0.12 -0.13 -0.04 1.46 1.31 3nrzC1 LYS 686 HD2 -0.10 0.23 0.08 -0.04 1.69 1.86 3nrzC1 LYS 686 HD3 -0.09 -0.13 0.04 -0.04 1.68 1.46 3nrzC1 LYS 686 HE2 -0.06 -0.07 -0.00 -0.04 2.99 2.82 3nrzC1 LYS 686 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 3nrzC1 VAL 687 H -0.09 0.25 0.18 -0.55 8.24 8.03 3nrzC1 VAL 687 HA -0.23 0.32 1.12 -0.75 4.13 4.59 3nrzC1 VAL 687 HB -0.32 -0.05 0.03 -0.04 2.12 1.75 3nrzC1 VAL 687 HG13 -0.61 0.01 -0.11 -0.04 0.97 0.21 3nrzC1 VAL 687 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.65 3nrzC1 THR 688 H -0.28 0.61 0.32 -0.55 8.28 8.39 3nrzC1 THR 688 HA -0.13 0.18 0.97 -0.75 4.39 4.65 3nrzC1 THR 688 HB -0.11 -0.09 0.07 -0.04 4.32 4.16 3nrzC1 THR 688 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 3nrzC1 TYR 689 H 0.10 0.22 0.20 -0.55 8.29 8.26 3nrzC1 TYR 689 HA -0.00 0.32 1.04 -0.75 4.56 5.16 3nrzC1 TYR 689 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.94 3nrzC1 TYR 689 HB3 0.00 0.00 -0.10 -0.04 2.98 2.85 3nrzC1 TYR 689 HD2 0.01 0.06 -0.17 -0.04 7.15 7.01 3nrzC1 TYR 689 HE2 0.02 0.06 -0.09 -0.04 6.85 6.80 3nrzC1 GLU 690 H 0.12 0.57 0.24 -0.55 8.60 8.98 3nrzC1 GLU 690 HA 0.05 0.11 0.70 -0.75 4.29 4.39 3nrzC1 GLU 690 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 3nrzC1 GLU 690 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 3nrzC1 GLU 690 HG2 -0.01 0.14 -0.20 -0.04 2.34 2.24 3nrzC1 GLU 690 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3nrzC1 ASP 691 H 0.02 0.12 0.08 -0.55 8.40 8.06 3nrzC1 ASP 691 HA -0.03 0.07 0.49 -0.75 4.63 4.40 3nrzC1 ASP 691 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 3nrzC1 ASP 691 HB3 -0.02 0.10 -0.03 -0.04 2.70 2.70 3nrzC1 LEU 692 H -0.10 0.71 0.33 -0.55 8.37 8.76 3nrzC1 LEU 692 HA -0.10 0.16 0.76 -0.75 4.35 4.42 3nrzC1 LEU 692 HB2 -0.84 -0.05 -0.23 -0.04 1.64 0.48 3nrzC1 LEU 692 HB3 -0.35 0.07 0.03 -0.04 1.64 1.35 3nrzC1 LEU 692 HG -0.19 -0.06 -0.23 -0.04 1.64 1.12 3nrzC1 LEU 692 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.38 3nrzC1 LEU 692 HD23 -0.09 0.04 -0.03 -0.04 0.89 0.77 3nrzC1 PRO 693 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 3nrzC1 PRO 693 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 3nrzC1 PRO 693 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 3nrzC1 PRO 693 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3nrzC1 PRO 693 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 3nrzC1 PRO 693 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 3nrzC1 PRO 693 HD3 -0.04 0.14 0.19 -0.04 3.65 3.90 3nrzC1 ALA 694 H 0.03 0.11 0.22 -0.55 8.40 8.21 3nrzC1 ALA 694 HA 0.07 0.21 0.83 -0.75 4.34 4.70 3nrzC1 ALA 694 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 3nrzC1 ILE 695 H -0.07 0.24 0.12 -0.55 8.25 8.00 3nrzC1 ILE 695 HA -0.06 0.09 0.79 -0.75 4.18 4.25 3nrzC1 ILE 695 HB -0.11 0.02 0.14 -0.04 1.89 1.90 3nrzC1 ILE 695 HG12 -0.07 0.03 -0.16 -0.04 1.49 1.24 3nrzC1 ILE 695 HG13 -0.05 -0.05 -0.44 -0.04 1.21 0.63 3nrzC1 ILE 695 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.49 3nrzC1 ILE 695 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 3nrzC1 ILE 696 H -0.07 0.04 0.10 -0.55 8.25 7.78 3nrzC1 ILE 696 HA -0.10 0.19 0.88 -0.75 4.18 4.40 3nrzC1 ILE 696 HB -0.07 0.01 0.02 -0.04 1.89 1.82 3nrzC1 ILE 696 HG12 -0.09 0.09 -0.11 -0.04 1.49 1.34 3nrzC1 ILE 696 HG13 -0.06 -0.07 -0.60 -0.04 1.21 0.43 3nrzC1 ILE 696 HG23 -0.15 -0.00 -0.17 -0.04 0.93 0.57 3nrzC1 ILE 696 HD13 -0.04 0.03 -0.29 -0.04 0.88 0.53 3nrzC1 THR 697 H -0.07 -0.00 0.14 -0.55 8.28 7.80 3nrzC1 THR 697 HA -0.06 0.26 0.65 -0.75 4.39 4.48 3nrzC1 THR 697 HB -0.06 -0.02 0.13 -0.04 4.32 4.33 3nrzC1 THR 697 HG23 -0.05 0.05 -0.01 -0.04 1.22 1.17 3nrzC1 ILE 698 H 0.02 0.22 0.11 -0.55 8.25 8.05 3nrzC1 ILE 698 HA 0.00 0.13 0.41 -0.75 4.18 3.96 3nrzC1 ILE 698 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 3nrzC1 ILE 698 HG12 0.10 0.03 -0.20 -0.04 1.49 1.38 3nrzC1 ILE 698 HG13 0.13 -0.03 0.01 -0.04 1.21 1.28 3nrzC1 ILE 698 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 3nrzC1 ILE 698 HD13 0.27 0.03 -0.18 -0.04 0.88 0.96 3nrzC1 GLU 699 H -0.04 0.09 -0.13 -0.55 8.60 7.98 3nrzC1 GLU 699 HA -0.08 0.11 0.32 -0.75 4.29 3.90 3nrzC1 GLU 699 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.98 3nrzC1 GLU 699 HB3 -0.05 0.10 -0.04 -0.04 1.99 1.96 3nrzC1 GLU 699 HG2 -0.04 0.08 -0.01 -0.04 2.34 2.34 3nrzC1 GLU 699 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 3nrzC1 ASP 700 H -0.06 -0.04 -0.27 -0.55 8.40 7.48 3nrzC1 ASP 700 HA -0.06 0.10 0.40 -0.75 4.63 4.30 3nrzC1 ASP 700 HB2 -0.07 0.12 0.14 -0.04 2.71 2.86 3nrzC1 ASP 700 HB3 -0.08 0.08 -0.02 -0.04 2.70 2.64 3nrzC1 ALA 701 H -0.11 0.44 -0.27 -0.55 8.40 7.91 3nrzC1 ALA 701 HA -0.23 0.08 0.37 -0.75 4.34 3.80 3nrzC1 ALA 701 HB3 -0.21 0.08 0.05 -0.04 1.41 1.29 3nrzC1 ILE 702 H -0.13 0.61 -0.08 -0.55 8.25 8.10 3nrzC1 ILE 702 HA 0.00 0.01 0.35 -0.75 4.18 3.79 3nrzC1 ILE 702 HB -0.11 0.05 0.13 -0.04 1.89 1.92 3nrzC1 ILE 702 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 3nrzC1 ILE 702 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.10 3nrzC1 ILE 702 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 3nrzC1 ILE 702 HD13 -0.65 -0.03 -0.13 -0.04 0.88 0.02 3nrzC1 LYS 703 H -0.09 0.53 -0.15 -0.55 8.42 8.16 3nrzC1 LYS 703 HA -0.03 0.01 0.31 -0.75 4.32 3.85 3nrzC1 LYS 703 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 3nrzC1 LYS 703 HB3 -0.06 0.09 0.09 -0.04 1.79 1.87 3nrzC1 LYS 703 HG2 -0.03 0.03 0.04 -0.04 1.46 1.45 3nrzC1 LYS 703 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 3nrzC1 LYS 703 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 3nrzC1 LYS 703 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 3nrzC1 LYS 703 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3nrzC1 LYS 703 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3nrzC1 ASN 704 H -0.14 0.27 -0.48 -0.55 8.53 7.64 3nrzC1 ASN 704 HA -0.07 0.14 0.81 -0.75 4.76 4.89 3nrzC1 ASN 704 HB2 -0.15 0.06 0.06 -0.04 2.88 2.81 3nrzC1 ASN 704 HB3 -0.11 -0.04 0.06 -0.04 2.79 2.66 3nrzC1 ASN 704 HD21 -0.05 -0.10 -0.06 -0.04 7.03 6.78 3nrzC1 ASN 704 HD22 -0.08 0.61 0.07 -0.04 7.74 8.30 3nrzC1 ASN 705 H -0.16 0.40 -0.29 -0.55 8.53 7.93 3nrzC1 ASN 705 HA -0.18 -0.02 0.30 -0.75 4.76 4.11 3nrzC1 ASN 705 HB2 0.02 -0.00 -0.07 -0.04 2.88 2.79 3nrzC1 ASN 705 HB3 -0.03 0.14 0.06 -0.04 2.79 2.92 3nrzC1 ASN 705 HD21 0.08 -0.06 0.05 -0.04 7.03 7.06 3nrzC1 ASN 705 HD22 0.03 0.03 0.08 -0.04 7.74 7.83 3nrzC1 SER 706 H -0.74 0.56 -0.08 -0.55 8.46 7.65 3nrzC1 SER 706 HA -0.28 0.17 0.77 -0.75 4.49 4.40 3nrzC1 SER 706 HB2 -0.24 0.05 -0.08 -0.04 3.95 3.64 3nrzC1 SER 706 HB3 -0.34 -0.14 0.22 -0.04 3.93 3.64 3nrzC1 PHE 707 H -0.12 0.37 0.15 -0.55 8.34 8.19 3nrzC1 PHE 707 HA -0.14 0.15 1.04 -0.75 4.62 4.92 3nrzC1 PHE 707 HB2 -0.03 0.04 -0.09 -0.04 3.15 3.03 3nrzC1 PHE 707 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.02 3nrzC1 PHE 707 HD2 0.02 0.07 -0.29 -0.04 7.28 7.03 3nrzC1 PHE 707 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 3nrzC1 PHE 707 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.23 3nrzC1 TYR 708 H 0.13 0.49 0.18 -0.55 8.29 8.55 3nrzC1 TYR 708 HA 0.03 0.11 0.87 -0.75 4.56 4.81 3nrzC1 TYR 708 HB2 0.03 -0.05 0.12 -0.04 3.06 3.11 3nrzC1 TYR 708 HB3 -0.02 -0.06 -0.03 -0.04 2.98 2.83 3nrzC1 TYR 708 HD2 0.02 -0.02 -0.12 -0.04 7.15 6.99 3nrzC1 TYR 708 HE2 0.01 0.12 -0.15 -0.04 6.85 6.79 3nrzC1 GLY 709 H 0.11 0.14 0.09 -0.55 8.43 8.22 3nrzC1 GLY 709 HA2 0.03 0.00 0.32 -0.51 4.01 3.86 3nrzC1 GLY 709 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 3nrzC1 SER 710 H -0.01 0.05 0.13 -0.55 8.46 8.08 3nrzC1 SER 710 HA -0.04 0.22 0.74 -0.75 4.49 4.66 3nrzC1 SER 710 HB2 -0.03 -0.08 0.19 -0.04 3.95 3.99 3nrzC1 SER 710 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 3nrzC1 GLU 711 H -0.07 0.08 0.15 -0.55 8.60 8.21 3nrzC1 GLU 711 HA -0.14 0.23 0.68 -0.75 4.29 4.30 3nrzC1 GLU 711 HB2 -0.11 -0.03 0.13 -0.04 2.09 2.04 3nrzC1 GLU 711 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.94 3nrzC1 GLU 711 HG2 -0.09 0.15 0.03 -0.04 2.34 2.39 3nrzC1 GLU 711 HG3 -0.16 -0.01 -0.01 -0.04 2.34 2.12 3nrzC1 LEU 712 H -0.13 0.57 0.44 -0.55 8.37 8.70 3nrzC1 LEU 712 HA -0.16 0.13 0.86 -0.75 4.35 4.42 3nrzC1 LEU 712 HB2 -0.19 -0.00 0.18 -0.04 1.64 1.58 3nrzC1 LEU 712 HB3 -0.24 0.01 -0.04 -0.04 1.64 1.33 3nrzC1 LEU 712 HG -0.23 0.06 -0.00 -0.04 1.64 1.43 3nrzC1 LEU 712 HD13 -0.61 -0.02 -0.09 -0.04 0.93 0.17 3nrzC1 LEU 712 HD23 -0.48 0.01 0.04 -0.04 0.89 0.42 3nrzC1 LYS 713 H 0.04 0.24 0.19 -0.55 8.42 8.33 3nrzC1 LYS 713 HA 0.08 0.33 1.01 -0.75 4.32 4.98 3nrzC1 LYS 713 HB2 0.03 -0.01 -0.25 -0.04 1.87 1.59 3nrzC1 LYS 713 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.77 3nrzC1 LYS 713 HG2 0.09 -0.04 -0.30 -0.04 1.46 1.18 3nrzC1 LYS 713 HG3 0.07 0.10 -0.03 -0.04 1.46 1.55 3nrzC1 LYS 713 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.60 3nrzC1 LYS 713 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 3nrzC1 LYS 713 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 3nrzC1 LYS 713 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 3nrzC1 ILE 714 H 0.14 0.60 0.36 -0.55 8.25 8.80 3nrzC1 ILE 714 HA 0.19 0.16 0.77 -0.75 4.18 4.54 3nrzC1 ILE 714 HB 0.23 -0.05 0.09 -0.04 1.89 2.13 3nrzC1 ILE 714 HG12 0.04 0.07 0.02 -0.04 1.49 1.58 3nrzC1 ILE 714 HG13 0.21 -0.10 -0.33 -0.04 1.21 0.94 3nrzC1 ILE 714 HG23 0.18 0.00 -0.15 -0.04 0.93 0.93 3nrzC1 ILE 714 HD13 -0.26 0.00 -0.20 -0.04 0.88 0.38 3nrzC1 GLU 715 H 0.12 0.26 0.20 -0.55 8.60 8.64 3nrzC1 GLU 715 HA 0.10 0.30 1.05 -0.75 4.29 4.99 3nrzC1 GLU 715 HB2 0.08 -0.08 -0.10 -0.04 2.09 1.95 3nrzC1 GLU 715 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 3nrzC1 GLU 715 HG2 0.05 0.06 -0.04 -0.04 2.34 2.37 3nrzC1 GLU 715 HG3 0.06 0.14 0.25 -0.04 2.34 2.75 3nrzC1 LYS 716 H 0.06 0.67 0.40 -0.55 8.42 9.00 3nrzC1 LYS 716 HA 0.05 0.09 0.82 -0.75 4.32 4.52 3nrzC1 LYS 716 HB2 0.09 0.18 -0.03 -0.04 1.87 2.07 3nrzC1 LYS 716 HB3 0.08 -0.06 0.09 -0.04 1.79 1.86 3nrzC1 LYS 716 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 3nrzC1 LYS 716 HG3 0.03 -0.03 0.17 -0.04 1.46 1.59 3nrzC1 LYS 716 HD2 0.05 0.09 0.07 -0.04 1.69 1.86 3nrzC1 LYS 716 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 3nrzC1 LYS 716 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3nrzC1 LYS 716 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 3nrzC1 GLY 717 H 0.02 0.09 0.22 -0.55 8.43 8.21 3nrzC1 GLY 717 HA2 -0.00 0.00 0.41 -0.51 4.01 3.91 3nrzC1 GLY 717 HA3 -0.01 0.27 0.71 -0.51 4.01 4.47 3nrzC1 ASP 718 H -0.03 0.23 0.14 -0.55 8.40 8.20 3nrzC1 ASP 718 HA 0.01 0.12 0.93 -0.75 4.63 4.93 3nrzC1 ASP 718 HB2 -0.00 -0.02 -0.07 -0.04 2.71 2.58 3nrzC1 ASP 718 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.83 3nrzC1 LEU 719 H 0.02 0.17 0.06 -0.55 8.37 8.08 3nrzC1 LEU 719 HA -0.09 0.07 0.28 -0.75 4.35 3.86 3nrzC1 LEU 719 HB2 0.08 -0.01 0.08 -0.04 1.64 1.76 3nrzC1 LEU 719 HB3 0.22 0.00 -0.13 -0.04 1.64 1.69 3nrzC1 LEU 719 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 3nrzC1 LEU 719 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 3nrzC1 LEU 719 HD23 -0.09 0.04 -0.21 -0.04 0.89 0.59 3nrzC1 LYS 720 H 0.07 0.10 0.00 -0.55 8.42 8.04 3nrzC1 LYS 720 HA 0.12 0.03 0.61 -0.75 4.32 4.33 3nrzC1 LYS 720 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3nrzC1 LYS 720 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 3nrzC1 LYS 720 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 3nrzC1 LYS 720 HG3 0.03 0.03 0.01 -0.04 1.46 1.50 3nrzC1 LYS 720 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 3nrzC1 LYS 720 HD3 0.02 0.01 -0.09 -0.04 1.68 1.57 3nrzC1 LYS 720 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 3nrzC1 LYS 720 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3nrzC1 LYS 721 H 0.05 0.01 0.02 -0.55 8.42 7.95 3nrzC1 LYS 721 HA 0.00 0.02 0.33 -0.75 4.32 3.93 3nrzC1 LYS 721 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 3nrzC1 LYS 721 HB3 -0.02 0.19 0.26 -0.04 1.79 2.18 3nrzC1 LYS 721 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 3nrzC1 LYS 721 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 3nrzC1 LYS 721 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3nrzC1 LYS 721 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 3nrzC1 LYS 721 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3nrzC1 LYS 721 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3nrzC1 GLY 722 H -0.06 0.60 -0.29 -0.55 8.43 8.13 3nrzC1 GLY 722 HA2 -0.11 0.07 0.52 -0.51 4.01 3.97 3nrzC1 GLY 722 HA3 -0.22 0.15 0.30 -0.51 4.01 3.74 3nrzC1 PHE 723 H -0.03 0.60 0.05 -0.55 8.34 8.41 3nrzC1 PHE 723 HA -0.05 0.09 0.41 -0.75 4.62 4.31 3nrzC1 PHE 723 HB2 -0.03 -0.06 0.08 -0.04 3.15 3.10 3nrzC1 PHE 723 HB3 -0.04 0.04 -0.05 -0.04 3.06 2.97 3nrzC1 PHE 723 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.09 3nrzC1 PHE 723 HE2 -0.04 -0.03 -0.34 -0.04 7.38 6.93 3nrzC1 PHE 723 HZ -0.07 0.12 -0.24 -0.04 7.32 7.09 3nrzC1 SER 724 H 0.07 -0.20 -0.30 -0.55 8.46 7.48 3nrzC1 SER 724 HA 0.03 0.09 0.46 -0.75 4.49 4.31 3nrzC1 SER 724 HB2 0.01 0.15 0.11 -0.04 3.95 4.18 3nrzC1 SER 724 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 3nrzC1 GLU 725 H -0.02 0.39 -0.32 -0.55 8.60 8.11 3nrzC1 GLU 725 HA -0.02 0.04 0.42 -0.75 4.29 3.98 3nrzC1 GLU 725 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 3nrzC1 GLU 725 HB3 -0.05 0.11 0.13 -0.04 1.99 2.14 3nrzC1 GLU 725 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.22 3nrzC1 GLU 725 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.18 3nrzC1 ALA 726 H -0.02 0.15 -0.50 -0.55 8.40 7.48 3nrzC1 ALA 726 HA -0.07 -0.08 0.21 -0.75 4.34 3.65 3nrzC1 ALA 726 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 3nrzC1 ASP 727 H -0.11 0.13 0.22 -0.55 8.40 8.10 3nrzC1 ASP 727 HA -0.07 0.13 0.73 -0.75 4.63 4.67 3nrzC1 ASP 727 HB2 -0.10 -0.04 0.25 -0.04 2.71 2.79 3nrzC1 ASP 727 HB3 -0.07 0.01 0.08 -0.04 2.70 2.68 3nrzC1 ASN 728 H -0.42 0.51 0.25 -0.55 8.53 8.32 3nrzC1 ASN 728 HA -0.24 0.19 0.87 -0.75 4.76 4.83 3nrzC1 ASN 728 HB2 -1.77 -0.04 -0.09 -0.04 2.88 0.93 3nrzC1 ASN 728 HB3 -0.47 0.04 -0.03 -0.04 2.79 2.29 3nrzC1 ASN 728 HD21 -0.00 0.01 -0.21 -0.04 7.03 6.78 3nrzC1 ASN 728 HD22 -0.21 0.01 -0.37 -0.04 7.74 7.13 3nrzC1 VAL 729 H -0.15 0.28 0.18 -0.55 8.24 8.00 3nrzC1 VAL 729 HA -0.01 0.31 0.94 -0.75 4.13 4.62 3nrzC1 VAL 729 HB -0.05 -0.03 0.03 -0.04 2.12 2.04 3nrzC1 VAL 729 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 3nrzC1 VAL 729 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 3nrzC1 VAL 730 H 0.25 0.61 0.31 -0.55 8.24 8.86 3nrzC1 VAL 730 HA 0.12 0.16 0.86 -0.75 4.13 4.52 3nrzC1 VAL 730 HB 0.37 -0.03 0.08 -0.04 2.12 2.49 3nrzC1 VAL 730 HG13 0.23 -0.01 -0.15 -0.04 0.97 0.99 3nrzC1 VAL 730 HG23 0.36 0.01 -0.16 -0.04 0.95 1.11 3nrzC1 SER 731 H 0.01 0.24 0.20 -0.55 8.46 8.36 3nrzC1 SER 731 HA -0.17 0.27 0.98 -0.75 4.49 4.82 3nrzC1 SER 731 HB2 -0.16 0.07 0.21 -0.04 3.95 4.03 3nrzC1 SER 731 HB3 -0.10 -0.06 0.04 -0.04 3.93 3.77 3nrzC1 GLY 732 H -0.78 0.63 0.40 -0.55 8.43 8.14 3nrzC1 GLY 732 HA2 -0.19 0.08 0.48 -0.51 4.01 3.87 3nrzC1 GLY 732 HA3 -0.38 0.07 0.36 -0.51 4.01 3.55 3nrzC1 GLU 733 H 0.03 0.29 0.24 -0.55 8.60 8.61 3nrzC1 GLU 733 HA 0.12 0.32 1.06 -0.75 4.29 5.03 3nrzC1 GLU 733 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 3nrzC1 GLU 733 HB3 0.08 -0.03 0.08 -0.04 1.99 2.08 3nrzC1 GLU 733 HG2 0.16 -0.03 -0.10 -0.04 2.34 2.33 3nrzC1 GLU 733 HG3 0.13 0.11 0.10 -0.04 2.34 2.64 3nrzC1 LEU 734 H 0.27 0.60 0.39 -0.55 8.37 9.09 3nrzC1 LEU 734 HA 0.27 0.14 0.82 -0.75 4.35 4.83 3nrzC1 LEU 734 HB2 0.31 0.05 -0.24 -0.04 1.64 1.71 3nrzC1 LEU 734 HB3 0.27 -0.06 0.01 -0.04 1.64 1.81 3nrzC1 LEU 734 HG 0.35 -0.01 -0.20 -0.04 1.64 1.74 3nrzC1 LEU 734 HD13 0.25 -0.00 0.05 -0.04 0.93 1.18 3nrzC1 LEU 734 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.56 3nrzC1 TYR 735 H 0.35 0.23 0.22 -0.55 8.29 8.54 3nrzC1 TYR 735 HA 0.21 0.28 1.12 -0.75 4.56 5.42 3nrzC1 TYR 735 HB2 0.14 -0.04 0.01 -0.04 3.06 3.12 3nrzC1 TYR 735 HB3 0.14 -0.01 0.13 -0.04 2.98 3.20 3nrzC1 TYR 735 HD2 0.12 0.01 -0.08 -0.04 7.15 7.16 3nrzC1 TYR 735 HE2 0.09 -0.05 -0.07 -0.04 6.85 6.78 3nrzC1 ILE 736 H -0.35 0.65 0.37 -0.55 8.25 8.36 3nrzC1 ILE 736 HA -0.18 0.20 1.00 -0.75 4.18 4.44 3nrzC1 ILE 736 HB -0.13 0.00 0.01 -0.04 1.89 1.73 3nrzC1 ILE 736 HG12 -0.26 0.15 -0.15 -0.04 1.49 1.19 3nrzC1 ILE 736 HG13 -0.38 0.05 0.02 -0.04 1.21 0.86 3nrzC1 ILE 736 HG23 0.00 -0.03 0.13 -0.04 0.93 1.00 3nrzC1 ILE 736 HD13 -0.42 -0.04 -0.08 -0.04 0.88 0.30 3nrzC1 GLY 737 H -0.13 0.57 0.13 -0.55 8.43 8.45 3nrzC1 GLY 737 HA2 -0.09 -0.08 0.49 -0.51 4.01 3.82 3nrzC1 GLY 737 HA3 0.06 0.10 0.44 -0.51 4.01 4.09 3nrzC1 GLY 738 H 0.09 0.01 0.15 -0.55 8.43 8.14 3nrzC1 GLY 738 HA2 -0.04 0.11 0.19 -0.51 4.01 3.75 3nrzC1 GLY 738 HA3 0.04 0.04 0.32 -0.51 4.01 3.90 3nrzC1 GLN 739 H -0.00 0.20 0.16 -0.55 8.47 8.27 3nrzC1 GLN 739 HA 0.08 0.15 0.56 -0.75 4.36 4.40 3nrzC1 GLN 739 HB2 -0.36 0.15 -0.47 -0.04 2.15 1.43 3nrzC1 GLN 739 HB3 -0.65 -0.17 -0.10 -0.04 2.02 1.06 3nrzC1 GLN 739 HG2 0.01 0.10 -0.14 -0.04 2.40 2.33 3nrzC1 GLN 739 HG3 -0.11 0.10 -0.00 -0.04 2.39 2.33 3nrzC1 GLN 739 HE21 -0.27 0.16 0.05 -0.04 6.97 6.87 3nrzC1 GLN 739 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.48 3nrzC1 ASP 740 H 0.19 0.22 0.03 -0.55 8.40 8.29 3nrzC1 ASP 740 HA -0.01 0.16 0.86 -0.75 4.63 4.88 3nrzC1 ASP 740 HB2 -0.36 0.08 -0.01 -0.04 2.71 2.37 3nrzC1 ASP 740 HB3 -0.59 0.04 -0.01 -0.04 2.70 2.09 3nrzC1 HIS 741 H -0.13 0.22 0.12 -0.55 8.41 8.08 3nrzC1 HIS 741 HA -0.63 0.07 0.23 -0.75 4.63 3.55 3nrzC1 HIS 741 HB2 -0.86 -0.02 0.08 -0.04 3.26 2.42 3nrzC1 HIS 741 HB3 -0.30 -0.05 -0.03 -0.04 3.20 2.78 3nrzC1 HIS 741 HD2 -0.77 -0.02 0.01 -0.04 6.97 6.14 3nrzC1 HIS 741 HE1 0.14 0.13 -0.15 -0.04 7.75 7.82 3nrzC1 PHE 742 H -0.29 0.04 -0.23 -0.55 8.34 7.31 3nrzC1 PHE 742 HA -0.19 0.05 0.16 -0.75 4.62 3.88 3nrzC1 PHE 742 HB2 0.03 0.03 -0.34 -0.04 3.15 2.83 3nrzC1 PHE 742 HB3 -0.01 0.08 0.05 -0.04 3.06 3.14 3nrzC1 PHE 742 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.13 3nrzC1 PHE 742 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.26 3nrzC1 PHE 742 HZ 0.06 -0.05 0.01 -0.04 7.32 7.30 3nrzC1 TYR 743 H -0.91 -0.09 -0.48 -0.55 8.29 6.26 3nrzC1 TYR 743 HA 0.46 -0.01 0.48 -0.75 4.56 4.74 3nrzC1 TYR 743 HB2 0.02 0.28 -0.11 -0.04 3.06 3.21 3nrzC1 TYR 743 HB3 0.16 -0.26 -0.27 -0.04 2.98 2.57 3nrzC1 TYR 743 HD2 -0.02 0.04 -0.27 -0.04 7.15 6.86 3nrzC1 TYR 743 HE2 -0.17 -0.08 -0.02 -0.04 6.85 6.54 3nrzC1 LEU 744 H 0.25 0.10 0.16 -0.55 8.37 8.34 3nrzC1 LEU 744 HA 0.12 0.10 0.33 -0.75 4.35 4.15 3nrzC1 LEU 744 HB2 0.10 -0.05 0.15 -0.04 1.64 1.80 3nrzC1 LEU 744 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.59 3nrzC1 LEU 744 HG 0.10 -0.01 0.03 -0.04 1.64 1.72 3nrzC1 LEU 744 HD13 0.14 0.00 0.04 -0.04 0.93 1.07 3nrzC1 LEU 744 HD23 0.23 0.02 -0.02 -0.04 0.89 1.09 3nrzC1 GLU 745 H 0.06 0.42 -0.00 -0.55 8.60 8.52 3nrzC1 GLU 745 HA -0.04 0.12 0.83 -0.75 4.29 4.46 3nrzC1 GLU 745 HB2 -0.16 -0.04 0.14 -0.04 2.09 1.99 3nrzC1 GLU 745 HB3 -0.08 -0.10 0.19 -0.04 1.99 1.96 3nrzC1 GLU 745 HG2 -0.06 0.39 -0.12 -0.04 2.34 2.50 3nrzC1 GLU 745 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.28 3nrzC1 THR 746 H 0.01 0.14 0.07 -0.55 8.28 7.96 3nrzC1 THR 746 HA 0.11 0.06 0.38 -0.75 4.39 4.19 3nrzC1 THR 746 HB 0.12 -0.14 0.10 -0.04 4.32 4.36 3nrzC1 THR 746 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 3nrzC1 HIS 747 H 0.14 0.07 0.15 -0.55 8.41 8.23 3nrzC1 HIS 747 HA -0.14 0.08 0.55 -0.75 4.63 4.36 3nrzC1 HIS 747 HB2 -0.01 -0.04 0.15 -0.04 3.26 3.32 3nrzC1 HIS 747 HB3 -0.04 0.01 0.07 -0.04 3.20 3.20 3nrzC1 HIS 747 HD2 0.07 -0.03 0.09 -0.04 6.97 7.05 3nrzC1 HIS 747 HE1 -0.08 -0.09 0.03 -0.04 7.75 7.56 3nrzC1 CYS 748 H 0.02 0.19 0.30 -0.55 8.50 8.47 3nrzC1 CYS 748 HA 0.06 0.40 1.02 -0.75 4.58 5.31 3nrzC1 CYS 748 HB2 0.02 0.12 -0.16 -0.04 2.97 2.91 3nrzC1 CYS 748 HB3 0.02 -0.16 0.12 -0.04 2.97 2.91 3nrzC1 THR 749 H 0.06 0.62 0.36 -0.55 8.28 8.78 3nrzC1 THR 749 HA 0.07 0.23 0.87 -0.75 4.39 4.79 3nrzC1 THR 749 HB 0.05 -0.01 -0.05 -0.04 4.32 4.27 3nrzC1 THR 749 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 3nrzC1 ILE 750 H 0.13 0.66 0.38 -0.55 8.25 8.87 3nrzC1 ILE 750 HA 0.07 0.30 0.98 -0.75 4.18 4.77 3nrzC1 ILE 750 HB 0.27 -0.13 0.19 -0.04 1.89 2.19 3nrzC1 ILE 750 HG12 0.03 0.06 -0.02 -0.04 1.49 1.51 3nrzC1 ILE 750 HG13 0.07 -0.18 -0.29 -0.04 1.21 0.77 3nrzC1 ILE 750 HG23 0.14 0.03 -0.19 -0.04 0.93 0.87 3nrzC1 ILE 750 HD13 -0.04 0.03 -0.05 -0.04 0.88 0.78 3nrzC1 ALA 751 H 0.06 0.79 0.31 -0.55 8.40 9.01 3nrzC1 ALA 751 HA 0.05 0.17 1.06 -0.75 4.34 4.88 3nrzC1 ALA 751 HB3 0.04 0.01 -0.11 -0.04 1.41 1.30 3nrzC1 ILE 752 H 0.05 0.82 0.32 -0.55 8.25 8.89 3nrzC1 ILE 752 HA 0.03 0.20 0.95 -0.75 4.18 4.62 3nrzC1 ILE 752 HB 0.08 -0.09 0.19 -0.04 1.89 2.03 3nrzC1 ILE 752 HG12 0.29 0.02 -0.11 -0.04 1.49 1.64 3nrzC1 ILE 752 HG13 0.24 -0.10 -0.31 -0.04 1.21 1.00 3nrzC1 ILE 752 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.70 3nrzC1 ILE 752 HD13 0.52 -0.02 -0.10 -0.04 0.88 1.25 3nrzC1 PRO 753 HA 0.01 0.14 0.67 -0.51 4.44 4.74 3nrzC1 PRO 753 HB2 -0.01 -0.00 -0.11 -0.04 2.28 2.12 3nrzC1 PRO 753 HB3 0.03 0.01 -0.19 -0.04 2.02 1.83 3nrzC1 PRO 753 HG2 -0.04 0.17 -0.37 -0.04 2.03 1.75 3nrzC1 PRO 753 HG3 0.01 0.25 -0.24 -0.04 2.03 2.00 3nrzC1 PRO 753 HD2 -0.04 0.03 -0.07 -0.04 3.68 3.56 3nrzC1 PRO 753 HD3 0.01 0.22 -0.03 -0.04 3.65 3.82 3nrzC1 LYS 754 H -0.01 0.62 0.23 -0.55 8.42 8.71 3nrzC1 LYS 754 HA -0.05 0.17 0.62 -0.75 4.32 4.31 3nrzC1 LYS 754 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.84 3nrzC1 LYS 754 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 3nrzC1 LYS 754 HG2 -0.01 0.08 -0.24 -0.04 1.46 1.25 3nrzC1 LYS 754 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 3nrzC1 LYS 754 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 3nrzC1 LYS 754 HD3 -0.03 0.08 -0.33 -0.04 1.68 1.36 3nrzC1 LYS 754 HE2 0.00 0.04 -0.09 -0.04 2.99 2.91 3nrzC1 LYS 754 HE3 -0.01 -0.02 -0.16 -0.04 2.99 2.76 3nrzC1 GLY 755 H -0.01 0.13 -0.06 -0.55 8.43 7.94 3nrzC1 GLY 755 HA2 -0.03 0.06 0.24 -0.51 4.01 3.77 3nrzC1 GLY 755 HA3 -0.04 0.17 0.43 -0.51 4.01 4.06 3nrzC1 GLU 756 H -0.01 0.10 -0.35 -0.55 8.60 7.79 3nrzC1 GLU 756 HA -0.01 0.21 0.90 -0.75 4.29 4.64 3nrzC1 GLU 756 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.05 3nrzC1 GLU 756 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 3nrzC1 GLU 756 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 3nrzC1 GLU 756 HG3 -0.02 0.11 -0.17 -0.04 2.34 2.22 3nrzC1 GLU 757 H 0.01 0.23 0.08 -0.55 8.60 8.37 3nrzC1 GLU 757 HA 0.01 0.07 0.32 -0.75 4.29 3.94 3nrzC1 GLU 757 HB2 0.00 0.07 -0.61 -0.04 2.09 1.51 3nrzC1 GLU 757 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 3nrzC1 GLU 757 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 3nrzC1 GLU 757 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 3nrzC1 GLY 758 H 0.03 0.03 -0.49 -0.55 8.43 7.44 3nrzC1 GLY 758 HA2 0.07 0.03 0.20 -0.51 4.01 3.79 3nrzC1 GLY 758 HA3 0.03 0.11 0.46 -0.51 4.01 4.10 3nrzC1 GLU 759 H 0.01 0.45 -0.15 -0.55 8.60 8.37 3nrzC1 GLU 759 HA -0.00 0.29 0.39 -0.75 4.29 4.22 3nrzC1 GLU 759 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 3nrzC1 GLU 759 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 3nrzC1 GLU 759 HG2 -0.00 0.07 0.06 -0.04 2.34 2.42 3nrzC1 GLU 759 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.34 3nrzC1 MET 760 H -0.01 0.59 0.40 -0.55 8.47 8.90 3nrzC1 MET 760 HA -0.00 0.21 0.83 -0.75 4.52 4.81 3nrzC1 MET 760 HB2 0.02 0.12 -0.22 -0.04 2.15 2.03 3nrzC1 MET 760 HB3 -0.00 -0.10 -0.02 -0.04 2.03 1.87 3nrzC1 MET 760 HG2 0.00 -0.04 -0.23 -0.04 2.63 2.32 3nrzC1 MET 760 HG3 0.02 0.03 -0.38 -0.04 2.56 2.20 3nrzC1 MET 760 HE3 0.08 0.07 -0.14 -0.04 2.10 2.07 3nrzC1 GLU 761 H -0.02 0.70 0.32 -0.55 8.60 9.06 3nrzC1 GLU 761 HA -0.12 0.20 0.99 -0.75 4.29 4.61 3nrzC1 GLU 761 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.01 3nrzC1 GLU 761 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 3nrzC1 GLU 761 HG2 -0.48 -0.03 -0.17 -0.04 2.34 1.62 3nrzC1 GLU 761 HG3 -0.28 -0.03 -0.01 -0.04 2.34 1.99 3nrzC1 LEU 762 H -0.22 0.60 0.39 -0.55 8.37 8.59 3nrzC1 LEU 762 HA -0.05 0.39 1.24 -0.75 4.35 5.17 3nrzC1 LEU 762 HB2 -0.08 -0.10 0.11 -0.04 1.64 1.53 3nrzC1 LEU 762 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 3nrzC1 LEU 762 HG -0.01 0.05 -0.18 -0.04 1.64 1.45 3nrzC1 LEU 762 HD13 -0.04 0.00 -0.25 -0.04 0.93 0.61 3nrzC1 LEU 762 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 3nrzC1 PHE 763 H 0.17 0.67 0.38 -0.55 8.34 9.00 3nrzC1 PHE 763 HA -0.00 0.23 1.00 -0.75 4.62 5.10 3nrzC1 PHE 763 HB2 0.01 -0.01 0.22 -0.04 3.15 3.33 3nrzC1 PHE 763 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 3nrzC1 PHE 763 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 3nrzC1 PHE 763 HE2 0.04 0.01 -0.11 -0.04 7.38 7.29 3nrzC1 PHE 763 HZ 0.03 0.02 -0.10 -0.04 7.32 7.24 3nrzC1 VAL 764 H 0.07 0.53 0.33 -0.55 8.24 8.62 3nrzC1 VAL 764 HA 0.05 0.27 1.09 -0.75 4.13 4.79 3nrzC1 VAL 764 HB -0.00 -0.02 -0.11 -0.04 2.12 1.94 3nrzC1 VAL 764 HG13 -0.00 0.00 -0.31 -0.04 0.97 0.62 3nrzC1 VAL 764 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.80 3nrzC1 SER 765 H 0.00 0.64 0.31 -0.55 8.46 8.87 3nrzC1 SER 765 HA -0.04 0.11 0.83 -0.75 4.49 4.63 3nrzC1 SER 765 HB2 -0.03 -0.01 0.25 -0.04 3.95 4.12 3nrzC1 SER 765 HB3 -0.11 -0.07 0.38 -0.04 3.93 4.09 3nrzC1 THR 766 H -0.05 0.41 -0.08 -0.55 8.28 8.01 3nrzC1 THR 766 HA -0.10 0.14 0.78 -0.75 4.39 4.46 3nrzC1 THR 766 HB -0.03 0.09 -0.27 -0.04 4.32 4.07 3nrzC1 THR 766 HG23 -0.04 0.02 -0.31 -0.04 1.22 0.85 3nrzC1 GLN 767 H -0.07 0.53 0.09 -0.55 8.47 8.47 3nrzC1 GLN 767 HA -0.05 0.16 0.82 -0.75 4.36 4.54 3nrzC1 GLN 767 HB2 -0.01 0.03 -0.24 -0.04 2.15 1.89 3nrzC1 GLN 767 HB3 -0.00 0.02 0.19 -0.04 2.02 2.19 3nrzC1 GLN 767 HG2 -0.07 0.03 -0.02 -0.04 2.40 2.29 3nrzC1 GLN 767 HG3 -0.10 0.02 -0.16 -0.04 2.39 2.11 3nrzC1 GLN 767 HE21 0.03 -0.15 0.02 -0.04 6.97 6.83 3nrzC1 GLN 767 HE22 0.01 0.71 0.16 -0.04 7.69 8.52 3nrzC1 ASN 768 H -0.04 0.12 -0.33 -0.55 8.53 7.74 3nrzC1 ASN 768 HA -0.02 0.21 0.85 -0.75 4.76 5.03 3nrzC1 ASN 768 HB2 -0.02 0.03 -0.02 -0.04 2.88 2.82 3nrzC1 ASN 768 HB3 -0.07 -0.02 0.16 -0.04 2.79 2.81 3nrzC1 ASN 768 HD21 -0.08 0.01 0.07 -0.04 7.03 6.99 3nrzC1 ASN 768 HD22 -0.04 0.40 0.19 -0.04 7.74 8.25 3nrzC1 ALA 769 H -0.04 0.30 -0.11 -0.55 8.40 8.00 3nrzC1 ALA 769 HA -0.06 0.07 0.35 -0.75 4.34 3.95 3nrzC1 ALA 769 HB3 -0.05 0.06 -0.04 -0.04 1.41 1.34 3nrzC1 MET 770 H -0.04 0.17 -0.15 -0.55 8.47 7.90 3nrzC1 MET 770 HA -0.05 0.09 0.40 -0.75 4.52 4.21 3nrzC1 MET 770 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.13 3nrzC1 MET 770 HB3 -0.04 0.06 0.05 -0.04 2.03 2.06 3nrzC1 MET 770 HG2 -0.06 -0.02 -0.38 -0.04 2.63 2.14 3nrzC1 MET 770 HG3 -0.03 -0.04 0.01 -0.04 2.56 2.47 3nrzC1 MET 770 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.98 3nrzC1 LYS 771 H -0.15 0.10 -0.25 -0.55 8.42 7.58 3nrzC1 LYS 771 HA -0.33 0.13 0.46 -0.75 4.32 3.83 3nrzC1 LYS 771 HB2 -0.31 0.03 0.10 -0.04 1.87 1.65 3nrzC1 LYS 771 HB3 -0.91 -0.01 0.00 -0.04 1.79 0.83 3nrzC1 LYS 771 HG2 -0.17 -0.01 -0.01 -0.04 1.46 1.24 3nrzC1 LYS 771 HG3 -0.22 -0.01 0.03 -0.04 1.46 1.22 3nrzC1 LYS 771 HD2 -0.32 -0.01 -0.02 -0.04 1.69 1.30 3nrzC1 LYS 771 HD3 -0.24 0.02 -0.01 -0.04 1.68 1.40 3nrzC1 LYS 771 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.87 3nrzC1 LYS 771 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.84 3nrzC1 THR 772 H -0.16 0.36 -0.24 -0.55 8.28 7.70 3nrzC1 THR 772 HA -0.11 -0.02 0.32 -0.75 4.39 3.83 3nrzC1 THR 772 HB -0.07 0.12 0.12 -0.04 4.32 4.46 3nrzC1 THR 772 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 3nrzC1 GLN 773 H -0.07 0.63 -0.14 -0.55 8.47 8.34 3nrzC1 GLN 773 HA -0.03 0.04 0.26 -0.75 4.36 3.88 3nrzC1 GLN 773 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.11 3nrzC1 GLN 773 HB3 -0.04 0.08 0.16 -0.04 2.02 2.17 3nrzC1 GLN 773 HG2 -0.02 -0.01 -0.09 -0.04 2.40 2.23 3nrzC1 GLN 773 HG3 -0.03 0.05 -0.08 -0.04 2.39 2.29 3nrzC1 GLN 773 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.79 3nrzC1 GLN 773 HE22 -0.02 0.63 0.18 -0.04 7.69 8.43 3nrzC1 SER 774 H -0.05 0.53 -0.06 -0.55 8.46 8.34 3nrzC1 SER 774 HA 0.03 0.04 0.49 -0.75 4.49 4.30 3nrzC1 SER 774 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 3nrzC1 SER 774 HB3 0.15 -0.01 -0.05 -0.04 3.93 3.98 3nrzC1 PHE 775 H 0.11 0.67 -0.14 -0.55 8.34 8.43 3nrzC1 PHE 775 HA -0.04 0.06 0.41 -0.75 4.62 4.29 3nrzC1 PHE 775 HB2 -0.03 0.10 0.12 -0.04 3.15 3.30 3nrzC1 PHE 775 HB3 -0.04 -0.04 -0.02 -0.04 3.06 2.92 3nrzC1 PHE 775 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.05 3nrzC1 PHE 775 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 3nrzC1 PHE 775 HZ -0.06 -0.06 -0.38 -0.04 7.32 6.78 3nrzC1 VAL 776 H 0.08 0.56 -0.14 -0.55 8.24 8.20 3nrzC1 VAL 776 HA 0.02 0.01 0.41 -0.75 4.13 3.81 3nrzC1 VAL 776 HB 0.01 0.11 0.06 -0.04 2.12 2.26 3nrzC1 VAL 776 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 3nrzC1 VAL 776 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 3nrzC1 ALA 777 H 0.02 0.45 -0.23 -0.55 8.40 8.10 3nrzC1 ALA 777 HA -0.02 0.04 0.25 -0.75 4.34 3.85 3nrzC1 ALA 777 HB3 0.00 0.07 -0.00 -0.04 1.41 1.44 3nrzC1 LYS 778 H 0.02 0.47 -0.18 -0.55 8.42 8.18 3nrzC1 LYS 778 HA -0.03 0.03 0.43 -0.75 4.32 4.00 3nrzC1 LYS 778 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 3nrzC1 LYS 778 HB3 -0.05 0.04 0.15 -0.04 1.79 1.89 3nrzC1 LYS 778 HG2 -0.07 -0.00 -0.07 -0.04 1.46 1.28 3nrzC1 LYS 778 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 3nrzC1 LYS 778 HD2 -0.10 -0.09 -0.01 -0.04 1.69 1.44 3nrzC1 LYS 778 HD3 -0.18 0.10 0.04 -0.04 1.68 1.60 3nrzC1 LYS 778 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.83 3nrzC1 LYS 778 HE3 -0.11 -0.07 -0.07 -0.04 2.99 2.70 3nrzC1 MET 779 H -0.04 0.49 -0.11 -0.55 8.47 8.26 3nrzC1 MET 779 HA -0.08 0.13 0.61 -0.75 4.52 4.43 3nrzC1 MET 779 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.12 3nrzC1 MET 779 HB3 -0.07 0.05 0.15 -0.04 2.03 2.12 3nrzC1 MET 779 HG2 -0.06 -0.11 0.01 -0.04 2.63 2.43 3nrzC1 MET 779 HG3 -0.06 0.20 0.09 -0.04 2.56 2.74 3nrzC1 MET 779 HE3 -0.06 -0.01 -0.09 -0.04 2.10 1.90 3nrzC1 LEU 780 H -0.08 0.53 -0.15 -0.55 8.37 8.13 3nrzC1 LEU 780 HA -0.27 0.04 0.49 -0.75 4.35 3.87 3nrzC1 LEU 780 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 3nrzC1 LEU 780 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 3nrzC1 LEU 780 HG -0.09 0.01 -0.04 -0.04 1.64 1.48 3nrzC1 LEU 780 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3nrzC1 LEU 780 HD23 -0.24 0.00 -0.10 -0.04 0.89 0.51 3nrzC1 GLY 781 H -0.07 0.23 -0.41 -0.55 8.43 7.63 3nrzC1 GLY 781 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.72 3nrzC1 GLY 781 HA3 -0.05 0.05 0.42 -0.51 4.01 3.92 3nrzC1 VAL 782 H -0.04 0.41 0.01 -0.55 8.24 8.07 3nrzC1 VAL 782 HA -0.02 0.16 0.72 -0.75 4.13 4.25 3nrzC1 VAL 782 HB -0.02 -0.05 -0.04 -0.04 2.12 1.97 3nrzC1 VAL 782 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 3nrzC1 VAL 782 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 3nrzC1 PRO 783 HA -0.01 0.08 0.54 -0.51 4.44 4.54 3nrzC1 PRO 783 HB2 -0.01 -0.08 -0.01 -0.04 2.28 2.14 3nrzC1 PRO 783 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 3nrzC1 PRO 783 HG2 -0.01 0.05 0.05 -0.04 2.03 2.09 3nrzC1 PRO 783 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 3nrzC1 PRO 783 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 3nrzC1 PRO 783 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 3nrzC1 VAL 784 H -0.01 0.15 0.15 -0.55 8.24 7.98 3nrzC1 VAL 784 HA -0.01 0.14 0.37 -0.75 4.13 3.88 3nrzC1 VAL 784 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 3nrzC1 VAL 784 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 3nrzC1 VAL 784 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 3nrzC1 ASN 785 H -0.01 0.03 -0.32 -0.55 8.53 7.68 3nrzC1 ASN 785 HA -0.01 0.10 0.30 -0.75 4.76 4.39 3nrzC1 ASN 785 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 3nrzC1 ASN 785 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 3nrzC1 ASN 785 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 3nrzC1 ASN 785 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 3nrzC1 ARG 786 H -0.01 0.43 -0.59 -0.55 8.46 7.74 3nrzC1 ARG 786 HA -0.01 0.08 0.56 -0.75 4.34 4.21 3nrzC1 ARG 786 HB2 -0.01 0.11 -0.10 -0.04 1.90 1.87 3nrzC1 ARG 786 HB3 -0.00 -0.02 -0.22 -0.04 1.80 1.52 3nrzC1 ARG 786 HG2 -0.00 -0.12 -0.05 -0.04 1.67 1.45 3nrzC1 ARG 786 HG3 -0.00 0.06 0.03 -0.04 1.67 1.72 3nrzC1 ARG 786 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3nrzC1 ARG 786 HD3 -0.00 -0.09 -0.19 -0.04 3.22 2.89 3nrzC1 ILE 787 H -0.02 0.46 -0.25 -0.55 8.25 7.89 3nrzC1 ILE 787 HA -0.02 0.22 0.82 -0.75 4.18 4.45 3nrzC1 ILE 787 HB -0.02 0.01 0.12 -0.04 1.89 1.96 3nrzC1 ILE 787 HG12 -0.01 0.03 -0.14 -0.04 1.49 1.33 3nrzC1 ILE 787 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 3nrzC1 ILE 787 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.64 3nrzC1 ILE 787 HD13 -0.01 0.03 -0.22 -0.04 0.88 0.64 3nrzC1 LEU 788 H -0.05 0.72 0.37 -0.55 8.37 8.86 3nrzC1 LEU 788 HA -0.05 0.06 0.86 -0.75 4.35 4.46 3nrzC1 LEU 788 HB2 -0.05 0.09 -0.03 -0.04 1.64 1.61 3nrzC1 LEU 788 HB3 -0.08 0.07 0.22 -0.04 1.64 1.82 3nrzC1 LEU 788 HG -0.14 -0.06 -0.28 -0.04 1.64 1.13 3nrzC1 LEU 788 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 3nrzC1 LEU 788 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 3nrzC1 VAL 789 H -0.07 0.10 0.20 -0.55 8.24 7.93 3nrzC1 VAL 789 HA -0.13 0.29 1.00 -0.75 4.13 4.54 3nrzC1 VAL 789 HB -0.06 -0.10 0.10 -0.04 2.12 2.02 3nrzC1 VAL 789 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 3nrzC1 VAL 789 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.68 3nrzC1 ARG 790 H -0.18 0.70 0.41 -0.55 8.46 8.83 3nrzC1 ARG 790 HA -0.07 0.24 1.12 -0.75 4.34 4.87 3nrzC1 ARG 790 HB2 -0.35 0.07 0.15 -0.04 1.90 1.72 3nrzC1 ARG 790 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 3nrzC1 ARG 790 HG2 -0.08 -0.02 -0.10 -0.04 1.67 1.42 3nrzC1 ARG 790 HG3 -0.20 -0.10 -0.40 -0.04 1.67 0.93 3nrzC1 ARG 790 HD2 -0.13 0.02 -0.12 -0.04 3.22 2.96 3nrzC1 ARG 790 HD3 -0.52 0.03 -0.11 -0.04 3.22 2.58 3nrzC1 VAL 791 H -0.02 0.84 0.36 -0.55 8.24 8.87 3nrzC1 VAL 791 HA 0.03 0.17 1.08 -0.75 4.13 4.66 3nrzC1 VAL 791 HB -0.03 -0.05 0.21 -0.04 2.12 2.20 3nrzC1 VAL 791 HG13 -0.03 0.05 -0.05 -0.04 0.97 0.91 3nrzC1 VAL 791 HG23 -0.03 0.05 -0.14 -0.04 0.95 0.78 3nrzC1 LYS 792 H 0.04 0.19 0.18 -0.55 8.42 8.28 3nrzC1 LYS 792 HA 0.01 0.12 0.87 -0.75 4.32 4.56 3nrzC1 LYS 792 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 3nrzC1 LYS 792 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.93 3nrzC1 LYS 792 HG2 -0.06 0.08 0.04 -0.04 1.46 1.48 3nrzC1 LYS 792 HG3 -0.06 -0.07 -0.19 -0.04 1.46 1.10 3nrzC1 LYS 792 HD2 -0.02 -0.05 0.15 -0.04 1.69 1.72 3nrzC1 LYS 792 HD3 -0.00 0.03 0.19 -0.04 1.68 1.85 3nrzC1 LYS 792 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 3nrzC1 LYS 792 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.89 3nrzC1 ARG 793 H -0.02 0.24 0.25 -0.55 8.46 8.37 3nrzC1 ARG 793 HA -0.04 0.12 0.59 -0.75 4.34 4.26 3nrzC1 ARG 793 HB2 -0.05 -0.06 0.04 -0.04 1.90 1.79 3nrzC1 ARG 793 HB3 -0.06 0.11 -0.08 -0.04 1.80 1.73 3nrzC1 ARG 793 HG2 -0.23 0.10 -0.11 -0.04 1.67 1.39 3nrzC1 ARG 793 HG3 -0.29 -0.08 -0.20 -0.04 1.67 1.06 3nrzC1 ARG 793 HD2 -1.13 0.08 -0.36 -0.04 3.22 1.77 3nrzC1 ARG 793 HD3 -0.39 -0.05 -0.24 -0.04 3.22 2.50 3nrzC1 MET 794 H -0.02 0.49 0.37 -0.55 8.47 8.76 3nrzC1 MET 794 HA 0.04 0.18 0.94 -0.75 4.52 4.91 3nrzC1 MET 794 HB2 -0.09 -0.11 0.07 -0.04 2.15 1.97 3nrzC1 MET 794 HB3 -0.12 0.20 -0.23 -0.04 2.03 1.83 3nrzC1 MET 794 HG2 -0.13 0.07 -0.12 -0.04 2.63 2.41 3nrzC1 MET 794 HG3 -0.07 0.03 -0.23 -0.04 2.56 2.25 3nrzC1 MET 794 HE3 -0.09 0.05 -0.31 -0.04 2.10 1.72 3nrzC1 GLY 795 H 0.07 0.21 0.08 -0.55 8.43 8.24 3nrzC1 GLY 795 HA2 0.09 0.12 0.63 -0.51 4.01 4.34 3nrzC1 GLY 795 HA3 -0.10 0.04 0.41 -0.51 4.01 3.85 3nrzC1 GLY 796 H -0.07 0.33 -0.38 -0.55 8.43 7.77 3nrzC1 GLY 796 HA2 -0.45 0.04 0.44 -0.51 4.01 3.53 3nrzC1 GLY 796 HA3 -0.02 0.15 0.74 -0.51 4.01 4.37 3nrzC1 GLY 797 H -0.94 0.03 0.14 -0.55 8.43 7.11 3nrzC1 GLY 797 HA2 -0.24 0.29 0.68 -0.51 4.01 4.24 3nrzC1 GLY 797 HA3 -0.24 -0.05 0.28 -0.51 4.01 3.49 3nrzC1 PHE 798 H -0.45 0.12 0.18 -0.55 8.34 7.63 3nrzC1 PHE 798 HA 0.06 0.05 0.35 -0.75 4.62 4.32 3nrzC1 PHE 798 HB2 -0.10 0.16 -0.00 -0.04 3.15 3.18 3nrzC1 PHE 798 HB3 -0.05 0.04 0.22 -0.04 3.06 3.23 3nrzC1 PHE 798 HD2 0.09 0.01 -0.14 -0.04 7.28 7.20 3nrzC1 PHE 798 HE2 0.10 0.05 -0.01 -0.04 7.38 7.48 3nrzC1 PHE 798 HZ 0.07 0.09 0.01 -0.04 7.32 7.45 3nrzC1 GLY 799 H 0.01 -0.01 -0.44 -0.55 8.43 7.45 3nrzC1 GLY 799 HA2 0.11 -0.03 0.26 -0.51 4.01 3.84 3nrzC1 GLY 799 HA3 0.23 0.17 0.42 -0.51 4.01 4.32 3nrzC1 GLY 800 H -0.19 0.48 -0.25 -0.55 8.43 7.92 3nrzC1 GLY 800 HA2 -0.40 0.21 0.46 -0.51 4.01 3.77 3nrzC1 GLY 800 HA3 -0.85 0.14 0.33 -0.51 4.01 3.12 3nrzC1 LYS 801 H -0.10 -0.05 -0.43 -0.55 8.42 7.29 3nrzC1 LYS 801 HA -0.00 0.20 0.77 -0.75 4.32 4.53 3nrzC1 LYS 801 HB2 -0.20 -0.11 0.00 -0.04 1.87 1.52 3nrzC1 LYS 801 HB3 -0.19 -0.01 0.17 -0.04 1.79 1.72 3nrzC1 LYS 801 HG2 -0.89 0.09 -0.07 -0.04 1.46 0.55 3nrzC1 LYS 801 HG3 -0.64 -0.03 -0.20 -0.04 1.46 0.55 3nrzC1 LYS 801 HD2 -0.41 -0.04 -0.00 -0.04 1.69 1.20 3nrzC1 LYS 801 HD3 -0.42 0.14 -0.11 -0.04 1.68 1.25 3nrzC1 LYS 801 HE2 -1.07 -0.09 -0.18 -0.04 2.99 1.61 3nrzC1 LYS 801 HE3 -1.72 -0.06 -0.08 -0.04 2.99 1.10 3nrzC1 GLU 802 H 0.03 0.45 -0.28 -0.55 8.60 8.25 3nrzC1 GLU 802 HA 0.02 0.03 0.43 -0.75 4.29 4.02 3nrzC1 GLU 802 HB2 0.09 -0.11 0.06 -0.04 2.09 2.09 3nrzC1 GLU 802 HB3 0.13 0.16 0.14 -0.04 1.99 2.37 3nrzC1 GLU 802 HG2 0.11 0.05 -0.16 -0.04 2.34 2.29 3nrzC1 GLU 802 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 3nrzC1 THR 803 H 0.08 0.00 -0.03 -0.55 8.28 7.79 3nrzC1 THR 803 HA -0.01 0.27 0.82 -0.75 4.39 4.73 3nrzC1 THR 803 HB 0.09 0.00 0.05 -0.04 4.32 4.42 3nrzC1 THR 803 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.09 3nrzC1 ARG 804 H 0.09 0.05 0.10 -0.55 8.46 8.15 3nrzC1 ARG 804 HA 0.05 0.10 0.23 -0.75 4.34 3.98 3nrzC1 ARG 804 HB2 0.08 0.18 0.20 -0.04 1.90 2.32 3nrzC1 ARG 804 HB3 -0.01 0.07 0.23 -0.04 1.80 2.05 3nrzC1 ARG 804 HG2 0.12 -0.23 0.12 -0.04 1.67 1.63 3nrzC1 ARG 804 HG3 0.11 0.59 0.16 -0.04 1.67 2.49 3nrzC1 ARG 804 HD2 0.09 -0.20 -0.16 -0.04 3.22 2.91 3nrzC1 ARG 804 HD3 0.11 -0.05 -0.07 -0.04 3.22 3.17 3nrzC1 SER 805 H 0.10 -0.02 -0.39 -0.55 8.46 7.60 3nrzC1 SER 805 HA 0.23 0.12 0.54 -0.75 4.49 4.63 3nrzC1 SER 805 HB2 0.10 0.08 0.08 -0.04 3.95 4.16 3nrzC1 SER 805 HB3 0.10 -0.01 0.18 -0.04 3.93 4.16 3nrzC1 THR 806 H 0.04 0.38 -0.33 -0.55 8.28 7.81 3nrzC1 THR 806 HA 0.04 0.01 0.31 -0.75 4.39 3.99 3nrzC1 THR 806 HB 0.23 0.03 0.01 -0.04 4.32 4.55 3nrzC1 THR 806 HG23 -0.14 0.00 -0.11 -0.04 1.22 0.94 3nrzC1 LEU 807 H 0.00 0.34 -0.41 -0.55 8.37 7.75 3nrzC1 LEU 807 HA -0.02 0.11 0.39 -0.75 4.35 4.07 3nrzC1 LEU 807 HB2 -0.08 0.01 0.09 -0.04 1.64 1.62 3nrzC1 LEU 807 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 3nrzC1 LEU 807 HG -0.01 -0.07 0.11 -0.04 1.64 1.63 3nrzC1 LEU 807 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 3nrzC1 LEU 807 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 3nrzC1 VAL 808 H -0.02 0.20 -0.20 -0.55 8.24 7.67 3nrzC1 VAL 808 HA 0.02 0.15 0.57 -0.75 4.13 4.12 3nrzC1 VAL 808 HB 0.04 0.03 0.03 -0.04 2.12 2.18 3nrzC1 VAL 808 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 3nrzC1 VAL 808 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 3nrzC1 SER 809 H 0.03 0.39 -0.03 -0.55 8.46 8.30 3nrzC1 SER 809 HA 0.03 0.03 0.21 -0.75 4.49 4.00 3nrzC1 SER 809 HB2 0.02 -0.05 0.04 -0.04 3.95 3.93 3nrzC1 SER 809 HB3 0.01 0.04 -0.08 -0.04 3.93 3.86 3nrzC1 VAL 810 H 0.00 0.56 -0.29 -0.55 8.24 7.97 3nrzC1 VAL 810 HA -0.00 0.04 0.21 -0.75 4.13 3.62 3nrzC1 VAL 810 HB -0.07 0.12 0.02 -0.04 2.12 2.14 3nrzC1 VAL 810 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.68 3nrzC1 VAL 810 HG23 0.06 -0.03 -0.12 -0.04 0.95 0.82 3nrzC1 ALA 811 H -0.05 0.23 -0.35 -0.55 8.40 7.69 3nrzC1 ALA 811 HA 0.00 0.06 0.34 -0.75 4.34 3.99 3nrzC1 ALA 811 HB3 0.06 0.04 0.01 -0.04 1.41 1.47 3nrzC1 VAL 812 H 0.04 0.58 -0.18 -0.55 8.24 8.12 3nrzC1 VAL 812 HA 0.05 0.02 0.31 -0.75 4.13 3.76 3nrzC1 VAL 812 HB 0.04 0.05 -0.03 -0.04 2.12 2.14 3nrzC1 VAL 812 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.64 3nrzC1 VAL 812 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 3nrzC1 ALA 813 H 0.03 0.52 -0.25 -0.55 8.40 8.15 3nrzC1 ALA 813 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 3nrzC1 ALA 813 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3nrzC1 LEU 814 H 0.04 0.53 -0.21 -0.55 8.37 8.18 3nrzC1 LEU 814 HA 0.10 0.06 0.42 -0.75 4.35 4.18 3nrzC1 LEU 814 HB2 0.05 0.00 0.01 -0.04 1.64 1.66 3nrzC1 LEU 814 HB3 0.14 0.07 0.05 -0.04 1.64 1.86 3nrzC1 LEU 814 HG 0.15 -0.02 -0.34 -0.04 1.64 1.39 3nrzC1 LEU 814 HD13 0.11 0.04 -0.09 -0.04 0.93 0.94 3nrzC1 LEU 814 HD23 0.33 -0.03 -0.21 -0.04 0.89 0.94 3nrzC1 ALA 815 H 0.08 0.48 -0.25 -0.55 8.40 8.17 3nrzC1 ALA 815 HA 0.04 0.01 0.33 -0.75 4.34 3.96 3nrzC1 ALA 815 HB3 0.02 0.00 -0.03 -0.04 1.41 1.37 3nrzC1 ALA 816 H 0.06 0.53 -0.17 -0.55 8.40 8.28 3nrzC1 ALA 816 HA 0.04 0.23 0.44 -0.75 4.34 4.29 3nrzC1 ALA 816 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3nrzC1 TYR 817 H 0.17 0.60 -0.18 -0.55 8.29 8.33 3nrzC1 TYR 817 HA 0.01 -0.03 0.41 -0.75 4.56 4.19 3nrzC1 TYR 817 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 3nrzC1 TYR 817 HB3 0.01 0.09 0.18 -0.04 2.98 3.23 3nrzC1 TYR 817 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 3nrzC1 TYR 817 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 3nrzC1 LYS 818 H 0.11 0.53 -0.18 -0.55 8.42 8.32 3nrzC1 LYS 818 HA -0.24 0.04 0.28 -0.75 4.32 3.65 3nrzC1 LYS 818 HB2 0.11 0.16 0.09 -0.04 1.87 2.19 3nrzC1 LYS 818 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 3nrzC1 LYS 818 HG2 0.05 0.04 0.03 -0.04 1.46 1.53 3nrzC1 LYS 818 HG3 0.05 -0.08 -0.03 -0.04 1.46 1.36 3nrzC1 LYS 818 HD2 -0.02 -0.04 -0.14 -0.04 1.69 1.45 3nrzC1 LYS 818 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 3nrzC1 LYS 818 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 3nrzC1 LYS 818 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.90 3nrzC1 THR 819 H -0.02 0.53 -0.08 -0.55 8.28 8.17 3nrzC1 THR 819 HA -0.03 0.11 0.60 -0.75 4.39 4.30 3nrzC1 THR 819 HB -0.10 -0.04 0.05 -0.04 4.32 4.19 3nrzC1 THR 819 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.05 3nrzC1 GLY 820 H -0.03 0.43 -0.28 -0.55 8.43 8.01 3nrzC1 GLY 820 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 3nrzC1 GLY 820 HA3 -0.02 0.01 0.59 -0.51 4.01 4.08 3nrzC1 HIS 821 H 0.18 0.01 -0.34 -0.55 8.41 7.71 3nrzC1 HIS 821 HA -0.06 0.14 0.79 -0.75 4.63 4.75 3nrzC1 HIS 821 HB2 -0.04 -0.12 -0.03 -0.04 3.26 3.04 3nrzC1 HIS 821 HB3 -0.04 0.19 0.06 -0.04 3.20 3.37 3nrzC1 HIS 821 HD2 -0.04 0.19 -0.30 -0.04 6.97 6.77 3nrzC1 HIS 821 HE1 -0.01 -0.08 0.00 -0.04 7.75 7.62 3nrzC1 PRO 822 HA 0.03 0.30 0.85 -0.51 4.44 5.11 3nrzC1 PRO 822 HB2 0.09 -0.09 -0.02 -0.04 2.28 2.22 3nrzC1 PRO 822 HB3 0.14 0.01 0.08 -0.04 2.02 2.20 3nrzC1 PRO 822 HG2 -0.05 -0.12 0.03 -0.04 2.03 1.85 3nrzC1 PRO 822 HG3 -0.24 0.07 0.08 -0.04 2.03 1.90 3nrzC1 PRO 822 HD2 -0.01 0.09 0.06 -0.04 3.68 3.78 3nrzC1 PRO 822 HD3 -0.14 0.23 0.16 -0.04 3.65 3.86 3nrzC1 VAL 823 H 0.02 0.54 0.39 -0.55 8.24 8.65 3nrzC1 VAL 823 HA -0.11 0.29 0.91 -0.75 4.13 4.46 3nrzC1 VAL 823 HB 0.01 -0.01 0.04 -0.04 2.12 2.13 3nrzC1 VAL 823 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.66 3nrzC1 VAL 823 HG23 -0.00 0.05 -0.43 -0.04 0.95 0.53 3nrzC1 ARG 824 H -0.21 0.62 0.40 -0.55 8.46 8.71 3nrzC1 ARG 824 HA 0.01 0.23 0.91 -0.75 4.34 4.74 3nrzC1 ARG 824 HB2 0.02 -0.00 0.16 -0.04 1.90 2.04 3nrzC1 ARG 824 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.67 3nrzC1 ARG 824 HG2 -0.45 0.11 -0.01 -0.04 1.67 1.28 3nrzC1 ARG 824 HG3 0.09 -0.10 -0.21 -0.04 1.67 1.41 3nrzC1 ARG 824 HD2 0.23 -0.00 -0.07 -0.04 3.22 3.34 3nrzC1 ARG 824 HD3 0.08 -0.08 -0.10 -0.04 3.22 3.09 3nrzC1 CYS 825 H 0.06 0.58 0.36 -0.55 8.50 8.95 3nrzC1 CYS 825 HA 0.13 0.13 0.65 -0.75 4.58 4.74 3nrzC1 CYS 825 HB2 0.08 0.08 0.03 -0.04 2.97 3.12 3nrzC1 CYS 825 HB3 0.07 -0.09 0.05 -0.04 2.97 2.96 3nrzC1 MET 826 H 0.11 0.28 0.17 -0.55 8.47 8.48 3nrzC1 MET 826 HA 0.07 0.25 0.94 -0.75 4.52 5.03 3nrzC1 MET 826 HB2 0.07 -0.05 0.05 -0.04 2.15 2.18 3nrzC1 MET 826 HB3 0.07 -0.00 0.12 -0.04 2.03 2.18 3nrzC1 MET 826 HG2 0.04 0.12 -0.20 -0.04 2.63 2.55 3nrzC1 MET 826 HG3 0.04 0.09 -0.04 -0.04 2.56 2.61 3nrzC1 MET 826 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.09 3nrzC1 LEU 827 H 0.08 0.53 0.16 -0.55 8.37 8.59 3nrzC1 LEU 827 HA 0.07 0.05 0.50 -0.75 4.35 4.21 3nrzC1 LEU 827 HB2 0.10 -0.09 0.11 -0.04 1.64 1.72 3nrzC1 LEU 827 HB3 0.07 0.03 0.05 -0.04 1.64 1.74 3nrzC1 LEU 827 HG 0.08 0.04 -0.00 -0.04 1.64 1.72 3nrzC1 LEU 827 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3nrzC1 LEU 827 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 3nrzC1 ASP 828 H 0.05 0.12 0.25 -0.55 8.40 8.27 3nrzC1 ASP 828 HA 0.03 0.20 0.75 -0.75 4.63 4.85 3nrzC1 ASP 828 HB2 0.04 0.03 0.22 -0.04 2.71 2.96 3nrzC1 ASP 828 HB3 0.03 -0.12 0.12 -0.04 2.70 2.69 3nrzC1 ARG 829 H 0.00 0.23 0.20 -0.55 8.46 8.34 3nrzC1 ARG 829 HA -0.05 0.06 0.41 -0.75 4.34 4.00 3nrzC1 ARG 829 HB2 -0.04 0.06 0.21 -0.04 1.90 2.09 3nrzC1 ARG 829 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 3nrzC1 ARG 829 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.64 3nrzC1 ARG 829 HG3 -0.17 -0.04 -0.04 -0.04 1.67 1.38 3nrzC1 ARG 829 HD2 -0.15 0.03 0.07 -0.04 3.22 3.12 3nrzC1 ARG 829 HD3 -0.35 0.03 0.02 -0.04 3.22 2.88 3nrzC1 ASN 830 H 0.02 0.06 -0.15 -0.55 8.53 7.90 3nrzC1 ASN 830 HA 0.01 0.26 0.43 -0.75 4.76 4.71 3nrzC1 ASN 830 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 3nrzC1 ASN 830 HB3 0.03 0.05 0.13 -0.04 2.79 2.95 3nrzC1 ASN 830 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 3nrzC1 ASN 830 HD22 0.04 0.06 -0.05 -0.04 7.74 7.74 3nrzC1 GLU 831 H 0.03 0.06 -0.21 -0.55 8.60 7.93 3nrzC1 GLU 831 HA 0.05 0.14 0.52 -0.75 4.29 4.25 3nrzC1 GLU 831 HB2 0.05 0.05 0.18 -0.04 2.09 2.33 3nrzC1 GLU 831 HB3 0.06 0.02 0.03 -0.04 1.99 2.05 3nrzC1 GLU 831 HG2 0.06 0.12 0.06 -0.04 2.34 2.54 3nrzC1 GLU 831 HG3 0.05 -0.08 0.10 -0.04 2.34 2.37 3nrzC1 ASP 832 H 0.04 0.58 -0.08 -0.55 8.40 8.40 3nrzC1 ASP 832 HA 0.08 -0.02 0.36 -0.75 4.63 4.30 3nrzC1 ASP 832 HB2 0.11 0.05 0.04 -0.04 2.71 2.87 3nrzC1 ASP 832 HB3 0.05 0.14 0.12 -0.04 2.70 2.97 3nrzC1 MET 833 H -0.01 0.61 -0.12 -0.55 8.47 8.41 3nrzC1 MET 833 HA -0.02 -0.04 0.30 -0.75 4.52 4.01 3nrzC1 MET 833 HB2 -0.03 0.11 0.07 -0.04 2.15 2.25 3nrzC1 MET 833 HB3 -0.09 0.03 0.01 -0.04 2.03 1.94 3nrzC1 MET 833 HG2 -0.15 -0.14 -0.05 -0.04 2.63 2.25 3nrzC1 MET 833 HG3 -0.12 0.18 0.02 -0.04 2.56 2.60 3nrzC1 MET 833 HE3 0.02 -0.01 -0.20 -0.04 2.10 1.87 3nrzC1 LEU 834 H 0.02 0.26 -0.49 -0.55 8.37 7.62 3nrzC1 LEU 834 HA 0.03 0.03 0.43 -0.75 4.35 4.08 3nrzC1 LEU 834 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 3nrzC1 LEU 834 HB3 0.04 0.06 0.19 -0.04 1.64 1.89 3nrzC1 LEU 834 HG 0.06 -0.09 -0.21 -0.04 1.64 1.36 3nrzC1 LEU 834 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 3nrzC1 LEU 834 HD23 0.06 0.05 -0.08 -0.04 0.89 0.87 3nrzC1 ILE 835 H 0.04 0.48 -0.02 -0.55 8.25 8.20 3nrzC1 ILE 835 HA 0.05 0.07 0.39 -0.75 4.18 3.93 3nrzC1 ILE 835 HB 0.02 0.00 0.10 -0.04 1.89 1.97 3nrzC1 ILE 835 HG12 0.07 0.16 0.05 -0.04 1.49 1.72 3nrzC1 ILE 835 HG13 0.05 0.02 0.10 -0.04 1.21 1.35 3nrzC1 ILE 835 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 3nrzC1 ILE 835 HD13 0.06 -0.04 -0.04 -0.04 0.88 0.81 3nrzC1 THR 836 H 0.05 0.48 0.06 -0.55 8.28 8.32 3nrzC1 THR 836 HA -0.01 0.09 0.18 -0.75 4.39 3.89 3nrzC1 THR 836 HB -0.02 -0.10 0.18 -0.04 4.32 4.33 3nrzC1 THR 836 HG23 -0.23 -0.02 0.07 -0.04 1.22 0.99 3nrzC1 GLY 837 H 0.08 0.10 -0.34 -0.55 8.43 7.72 3nrzC1 GLY 837 HA2 0.08 0.02 0.15 -0.51 4.01 3.75 3nrzC1 GLY 837 HA3 0.11 0.32 0.48 -0.51 4.01 4.41 3nrzC1 GLY 838 H 0.07 0.19 0.10 -0.55 8.43 8.24 3nrzC1 GLY 838 HA2 0.09 0.06 0.79 -0.51 4.01 4.44 3nrzC1 GLY 838 HA3 0.07 0.13 0.42 -0.51 4.01 4.12 3nrzC1 ARG 839 H 0.10 0.47 0.28 -0.55 8.46 8.77 3nrzC1 ARG 839 HA 0.21 0.05 0.47 -0.75 4.34 4.32 3nrzC1 ARG 839 HB2 -0.36 -0.03 0.04 -0.04 1.90 1.51 3nrzC1 ARG 839 HB3 -0.17 -0.07 0.07 -0.04 1.80 1.59 3nrzC1 ARG 839 HG2 -0.07 0.22 -0.22 -0.04 1.67 1.56 3nrzC1 ARG 839 HG3 -0.01 -0.15 0.05 -0.04 1.67 1.53 3nrzC1 ARG 839 HD2 -0.69 0.00 -0.11 -0.04 3.22 2.38 3nrzC1 ARG 839 HD3 -0.34 0.12 -0.13 -0.04 3.22 2.84 3nrzC1 HIS 840 H 0.36 0.03 0.14 -0.55 8.41 8.41 3nrzC1 HIS 840 HA 0.09 0.23 0.68 -0.75 4.63 4.88 3nrzC1 HIS 840 HB2 0.31 -0.13 0.10 -0.04 3.26 3.50 3nrzC1 HIS 840 HB3 0.09 0.10 -0.02 -0.04 3.20 3.32 3nrzC1 HIS 840 HD2 0.01 -0.01 -0.34 -0.04 6.97 6.59 3nrzC1 HIS 840 HE1 0.05 -0.10 -0.45 -0.04 7.75 7.21 3nrzC1 PRO 841 HA -0.03 0.39 0.54 -0.51 4.44 4.83 3nrzC1 PRO 841 HB2 0.13 -0.10 0.04 -0.04 2.28 2.31 3nrzC1 PRO 841 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 3nrzC1 PRO 841 HG2 0.09 0.01 0.15 -0.04 2.03 2.24 3nrzC1 PRO 841 HG3 0.10 -0.08 0.17 -0.04 2.03 2.18 3nrzC1 PRO 841 HD2 0.04 0.18 0.38 -0.04 3.68 4.25 3nrzC1 PRO 841 HD3 0.03 0.33 0.37 -0.04 3.65 4.33 3nrzC1 PHE 842 H 0.00 0.50 0.36 -0.55 8.34 8.65 3nrzC1 PHE 842 HA 0.11 0.27 1.06 -0.75 4.62 5.30 3nrzC1 PHE 842 HB2 0.03 -0.02 0.08 -0.04 3.15 3.21 3nrzC1 PHE 842 HB3 0.14 0.03 -0.14 -0.04 3.06 3.05 3nrzC1 PHE 842 HD2 0.14 0.11 -0.34 -0.04 7.28 7.15 3nrzC1 PHE 842 HE2 -0.06 -0.04 -0.09 -0.04 7.38 7.15 3nrzC1 PHE 842 HZ -0.12 -0.04 -0.13 -0.04 7.32 6.99 3nrzC1 LEU 843 H 0.23 0.69 0.41 -0.55 8.37 9.16 3nrzC1 LEU 843 HA 0.34 0.27 1.04 -0.75 4.35 5.24 3nrzC1 LEU 843 HB2 0.32 -0.10 0.07 -0.04 1.64 1.89 3nrzC1 LEU 843 HB3 0.28 -0.04 0.15 -0.04 1.64 1.98 3nrzC1 LEU 843 HG 0.21 0.08 -0.17 -0.04 1.64 1.71 3nrzC1 LEU 843 HD13 0.25 0.05 -0.01 -0.04 0.93 1.18 3nrzC1 LEU 843 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 3nrzC1 ALA 844 H 0.29 0.72 0.39 -0.55 8.40 9.24 3nrzC1 ALA 844 HA 0.21 0.38 1.19 -0.75 4.34 5.37 3nrzC1 ALA 844 HB3 0.19 -0.02 -0.03 -0.04 1.41 1.51 3nrzC1 ARG 845 H 0.17 0.62 0.37 -0.55 8.46 9.07 3nrzC1 ARG 845 HA 0.08 0.27 1.02 -0.75 4.34 4.95 3nrzC1 ARG 845 HB2 0.14 -0.05 0.20 -0.04 1.90 2.15 3nrzC1 ARG 845 HB3 0.04 0.05 0.11 -0.04 1.80 1.95 3nrzC1 ARG 845 HG2 0.06 0.04 0.06 -0.04 1.67 1.79 3nrzC1 ARG 845 HG3 0.15 -0.07 -0.30 -0.04 1.67 1.41 3nrzC1 ARG 845 HD2 0.16 -0.01 -0.06 -0.04 3.22 3.27 3nrzC1 ARG 845 HD3 0.06 0.02 -0.03 -0.04 3.22 3.22 3nrzC1 TYR 846 H -0.29 0.62 0.33 -0.55 8.29 8.40 3nrzC1 TYR 846 HA 0.00 0.32 1.23 -0.75 4.56 5.37 3nrzC1 TYR 846 HB2 0.00 0.05 0.02 -0.04 3.06 3.09 3nrzC1 TYR 846 HB3 0.09 -0.06 -0.16 -0.04 2.98 2.81 3nrzC1 TYR 846 HD2 0.08 0.00 -0.32 -0.04 7.15 6.87 3nrzC1 TYR 846 HE2 0.12 0.03 -0.37 -0.04 6.85 6.58 3nrzC1 LYS 847 H 0.09 0.70 0.42 -0.55 8.42 9.07 3nrzC1 LYS 847 HA 0.03 0.30 0.91 -0.75 4.32 4.80 3nrzC1 LYS 847 HB2 -0.09 -0.01 -0.02 -0.04 1.87 1.71 3nrzC1 LYS 847 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.78 3nrzC1 LYS 847 HG2 -0.18 -0.03 -0.25 -0.04 1.46 0.96 3nrzC1 LYS 847 HG3 -0.07 0.10 -0.08 -0.04 1.46 1.37 3nrzC1 LYS 847 HD2 -0.32 0.02 -0.11 -0.04 1.69 1.23 3nrzC1 LYS 847 HD3 -0.22 -0.01 -0.07 -0.04 1.68 1.35 3nrzC1 LYS 847 HE2 -0.40 -0.02 -0.08 -0.04 2.99 2.45 3nrzC1 LYS 847 HE3 -1.47 -0.02 -0.13 -0.04 2.99 1.33 3nrzC1 VAL 848 H 0.17 0.69 0.37 -0.55 8.24 8.91 3nrzC1 VAL 848 HA -0.09 0.24 1.17 -0.75 4.13 4.69 3nrzC1 VAL 848 HB 0.14 -0.03 -0.00 -0.04 2.12 2.18 3nrzC1 VAL 848 HG13 -0.51 0.02 -0.01 -0.04 0.97 0.43 3nrzC1 VAL 848 HG23 -0.17 0.01 -0.09 -0.04 0.95 0.66 3nrzC1 GLY 849 H -0.08 0.69 0.41 -0.55 8.43 8.90 3nrzC1 GLY 849 HA2 0.07 0.35 1.11 -0.51 4.01 5.04 3nrzC1 GLY 849 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 3nrzC1 PHE 850 H -0.39 0.64 0.37 -0.55 8.34 8.41 3nrzC1 PHE 850 HA -0.07 0.12 0.98 -0.75 4.62 4.90 3nrzC1 PHE 850 HB2 -0.02 0.07 -0.16 -0.04 3.15 3.00 3nrzC1 PHE 850 HB3 -0.05 -0.01 -0.27 -0.04 3.06 2.68 3nrzC1 PHE 850 HD2 -0.00 0.03 -0.39 -0.04 7.28 6.88 3nrzC1 PHE 850 HE2 0.04 0.02 -0.18 -0.04 7.38 7.21 3nrzC1 PHE 850 HZ 0.05 0.04 -0.18 -0.04 7.32 7.18 3nrzC1 MET 851 H 0.12 0.65 0.24 -0.55 8.47 8.93 3nrzC1 MET 851 HA -0.02 0.06 0.86 -0.75 4.52 4.66 3nrzC1 MET 851 HB2 0.04 -0.13 0.13 -0.04 2.15 2.14 3nrzC1 MET 851 HB3 0.01 -0.02 0.20 -0.04 2.03 2.18 3nrzC1 MET 851 HG2 0.01 0.16 0.02 -0.04 2.63 2.78 3nrzC1 MET 851 HG3 -0.00 0.02 0.02 -0.04 2.56 2.56 3nrzC1 MET 851 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.94 3nrzC1 LYS 852 H 0.01 0.18 0.20 -0.55 8.42 8.26 3nrzC1 LYS 852 HA 0.09 0.18 0.37 -0.75 4.32 4.21 3nrzC1 LYS 852 HB2 0.02 -0.05 0.10 -0.04 1.87 1.91 3nrzC1 LYS 852 HB3 0.04 0.10 0.11 -0.04 1.79 2.00 3nrzC1 LYS 852 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 3nrzC1 LYS 852 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 3nrzC1 LYS 852 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 3nrzC1 LYS 852 HD3 0.02 0.05 0.04 -0.04 1.68 1.74 3nrzC1 LYS 852 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 3nrzC1 LYS 852 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 3nrzC1 THR 853 H 0.05 -0.06 -0.29 -0.55 8.28 7.43 3nrzC1 THR 853 HA 0.05 0.15 0.50 -0.75 4.39 4.34 3nrzC1 THR 853 HB 0.04 -0.13 0.02 -0.04 4.32 4.20 3nrzC1 THR 853 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 3nrzC1 GLY 854 H 0.13 0.59 -0.39 -0.55 8.43 8.21 3nrzC1 GLY 854 HA2 0.07 0.06 0.19 -0.51 4.01 3.82 3nrzC1 GLY 854 HA3 0.03 0.17 0.73 -0.51 4.01 4.42 3nrzC1 THR 855 H 0.05 -0.07 -0.26 -0.55 8.28 7.44 3nrzC1 THR 855 HA -0.02 0.15 0.44 -0.75 4.39 4.21 3nrzC1 THR 855 HB 0.01 -0.15 0.06 -0.04 4.32 4.20 3nrzC1 THR 855 HG23 -0.03 0.06 -0.07 -0.04 1.22 1.13 3nrzC1 ILE 856 H -0.04 0.21 0.21 -0.55 8.25 8.08 3nrzC1 ILE 856 HA 0.02 0.08 0.74 -0.75 4.18 4.28 3nrzC1 ILE 856 HB -0.07 0.09 0.13 -0.04 1.89 2.00 3nrzC1 ILE 856 HG12 -0.04 0.04 0.10 -0.04 1.49 1.55 3nrzC1 ILE 856 HG13 0.09 -0.02 -0.03 -0.04 1.21 1.21 3nrzC1 ILE 856 HG23 -0.23 -0.02 -0.11 -0.04 0.93 0.53 3nrzC1 ILE 856 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 3nrzC1 VAL 857 H -0.07 0.67 0.47 -0.55 8.24 8.76 3nrzC1 VAL 857 HA -0.10 0.17 1.00 -0.75 4.13 4.44 3nrzC1 VAL 857 HB -0.11 0.02 -0.11 -0.04 2.12 1.89 3nrzC1 VAL 857 HG13 -0.11 -0.04 0.02 -0.04 0.97 0.80 3nrzC1 VAL 857 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.64 3nrzC1 ALA 858 H -0.26 0.40 0.34 -0.55 8.40 8.34 3nrzC1 ALA 858 HA -0.34 0.34 0.77 -0.75 4.34 4.36 3nrzC1 ALA 858 HB3 -1.08 -0.03 -0.11 -0.04 1.41 0.14 3nrzC1 LEU 859 H -0.25 0.59 0.35 -0.55 8.37 8.52 3nrzC1 LEU 859 HA -0.21 0.25 1.00 -0.75 4.35 4.64 3nrzC1 LEU 859 HB2 -0.54 0.04 -0.06 -0.04 1.64 1.03 3nrzC1 LEU 859 HB3 -0.23 -0.03 0.08 -0.04 1.64 1.43 3nrzC1 LEU 859 HG -0.17 -0.04 -0.35 -0.04 1.64 1.04 3nrzC1 LEU 859 HD13 -1.11 0.02 -0.06 -0.04 0.93 -0.26 3nrzC1 LEU 859 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 3nrzC1 GLU 860 H 0.05 0.76 0.39 -0.55 8.60 9.26 3nrzC1 GLU 860 HA 0.05 0.33 1.02 -0.75 4.29 4.94 3nrzC1 GLU 860 HB2 0.18 -0.03 0.01 -0.04 2.09 2.22 3nrzC1 GLU 860 HB3 0.15 -0.01 0.16 -0.04 1.99 2.25 3nrzC1 GLU 860 HG2 0.04 -0.04 -0.19 -0.04 2.34 2.11 3nrzC1 GLU 860 HG3 0.06 0.08 0.00 -0.04 2.34 2.45 3nrzC1 VAL 861 H 0.05 0.63 0.41 -0.55 8.24 8.79 3nrzC1 VAL 861 HA 0.05 0.28 1.13 -0.75 4.13 4.83 3nrzC1 VAL 861 HB 0.06 -0.06 0.16 -0.04 2.12 2.24 3nrzC1 VAL 861 HG13 -0.35 -0.01 -0.17 -0.04 0.97 0.39 3nrzC1 VAL 861 HG23 0.11 -0.00 -0.20 -0.04 0.95 0.82 3nrzC1 ASP 862 H 0.01 0.76 0.39 -0.55 8.40 9.01 3nrzC1 ASP 862 HA -0.04 0.10 1.05 -0.75 4.63 4.98 3nrzC1 ASP 862 HB2 0.10 -0.03 0.21 -0.04 2.71 2.95 3nrzC1 ASP 862 HB3 -0.11 0.02 -0.02 -0.04 2.70 2.55 3nrzC1 HIS 863 H -0.01 0.71 0.36 -0.55 8.41 8.93 3nrzC1 HIS 863 HA 0.13 0.23 0.96 -0.75 4.63 5.19 3nrzC1 HIS 863 HB2 -0.01 -0.04 0.22 -0.04 3.26 3.39 3nrzC1 HIS 863 HB3 0.23 -0.05 0.01 -0.04 3.20 3.35 3nrzC1 HIS 863 HD2 0.31 -0.02 -0.13 -0.04 6.97 7.08 3nrzC1 HIS 863 HE1 0.11 -0.00 -0.02 -0.04 7.75 7.78 3nrzC1 TYR 864 H 0.22 0.66 0.42 -0.55 8.29 9.04 3nrzC1 TYR 864 HA -0.04 0.23 0.97 -0.75 4.56 4.96 3nrzC1 TYR 864 HB2 0.07 -0.08 0.16 -0.04 3.06 3.18 3nrzC1 TYR 864 HB3 0.08 -0.01 -0.01 -0.04 2.98 2.99 3nrzC1 TYR 864 HD2 0.11 0.06 -0.15 -0.04 7.15 7.13 3nrzC1 TYR 864 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 3nrzC1 SER 865 H -0.16 0.52 0.38 -0.55 8.46 8.65 3nrzC1 SER 865 HA -0.40 0.34 1.21 -0.75 4.49 4.87 3nrzC1 SER 865 HB2 -0.17 0.06 -0.01 -0.04 3.95 3.78 3nrzC1 SER 865 HB3 -1.22 -0.03 0.01 -0.04 3.93 2.65 3nrzC1 ASN 866 H 0.05 0.62 0.21 -0.55 8.53 8.85 3nrzC1 ASN 866 HA 0.06 0.08 0.87 -0.75 4.76 5.02 3nrzC1 ASN 866 HB2 0.09 -0.06 0.10 -0.04 2.88 2.97 3nrzC1 ASN 866 HB3 0.05 0.02 0.26 -0.04 2.79 3.08 3nrzC1 ASN 866 HD21 -0.06 0.38 0.01 -0.04 7.03 7.32 3nrzC1 ASN 866 HD22 0.03 -0.13 0.02 -0.04 7.74 7.62 3nrzC1 ALA 867 H 0.13 0.56 0.29 -0.55 8.40 8.84 3nrzC1 ALA 867 HA 0.19 0.02 0.50 -0.75 4.34 4.29 3nrzC1 ALA 867 HB3 0.30 0.04 0.06 -0.04 1.41 1.77 3nrzC1 GLY 868 H 0.06 0.05 0.01 -0.55 8.43 8.00 3nrzC1 GLY 868 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 3nrzC1 GLY 868 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 3nrzC1 ASN 869 H 0.01 0.18 0.19 -0.55 8.53 8.36 3nrzC1 ASN 869 HA 0.09 0.19 0.37 -0.75 4.76 4.66 3nrzC1 ASN 869 HB2 -0.05 -0.03 0.16 -0.04 2.88 2.92 3nrzC1 ASN 869 HB3 -0.05 0.15 0.17 -0.04 2.79 3.01 3nrzC1 ASN 869 HD21 -0.53 -0.08 -0.07 -0.04 7.03 6.32 3nrzC1 ASN 869 HD22 -0.32 -0.03 -0.14 -0.04 7.74 7.20 3nrzC1 SER 870 H 0.05 0.21 -0.14 -0.55 8.46 8.04 3nrzC1 SER 870 HA -0.03 0.21 0.26 -0.75 4.49 4.17 3nrzC1 SER 870 HB2 -0.01 -0.19 0.07 -0.04 3.95 3.78 3nrzC1 SER 870 HB3 -0.00 0.18 -0.02 -0.04 3.93 4.05 3nrzC1 ARG 871 H -0.22 0.11 0.07 -0.55 8.46 7.87 3nrzC1 ARG 871 HA -0.54 0.15 0.43 -0.75 4.34 3.63 3nrzC1 ARG 871 HB2 -0.03 -0.12 0.16 -0.04 1.90 1.86 3nrzC1 ARG 871 HB3 -0.32 0.01 0.00 -0.04 1.80 1.45 3nrzC1 ARG 871 HG2 -0.58 0.02 -0.02 -0.04 1.67 1.06 3nrzC1 ARG 871 HG3 -0.76 0.03 -0.01 -0.04 1.67 0.89 3nrzC1 ARG 871 HD2 -0.22 -0.04 0.03 -0.04 3.22 2.95 3nrzC1 ARG 871 HD3 -0.43 0.01 -0.01 -0.04 3.22 2.75 3nrzC1 ASP 872 H 0.15 -0.04 0.01 -0.55 8.40 7.97 3nrzC1 ASP 872 HA 0.19 -0.11 0.32 -0.75 4.63 4.28 3nrzC1 ASP 872 HB2 0.10 0.03 -0.12 -0.04 2.71 2.69 3nrzC1 ASP 872 HB3 0.15 0.33 0.11 -0.04 2.70 3.25 3nrzC1 LEU 873 H 0.21 0.21 0.21 -0.55 8.37 8.45 3nrzC1 LEU 873 HA 0.30 0.16 0.59 -0.75 4.35 4.64 3nrzC1 LEU 873 HB2 0.26 0.01 0.08 -0.04 1.64 1.94 3nrzC1 LEU 873 HB3 0.39 -0.04 0.15 -0.04 1.64 2.09 3nrzC1 LEU 873 HG 0.23 -0.05 -0.06 -0.04 1.64 1.71 3nrzC1 LEU 873 HD13 0.36 -0.03 0.01 -0.04 0.93 1.23 3nrzC1 LEU 873 HD23 0.26 0.03 -0.04 -0.04 0.89 1.10 3nrzC1 SER 874 H 0.13 0.67 -0.30 -0.55 8.46 8.40 3nrzC1 SER 874 HA -0.23 -0.00 0.17 -0.75 4.49 3.68 3nrzC1 SER 874 HB2 0.04 0.04 0.12 -0.04 3.95 4.10 3nrzC1 SER 874 HB3 0.05 -0.05 0.02 -0.04 3.93 3.92 3nrzC1 HIS 875 H 0.09 0.16 -0.25 -0.55 8.41 7.87 3nrzC1 HIS 875 HA -0.08 0.14 0.40 -0.75 4.63 4.34 3nrzC1 HIS 875 HB2 -0.15 0.06 0.04 -0.04 3.26 3.17 3nrzC1 HIS 875 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 3nrzC1 HIS 875 HD2 0.01 -0.04 -0.25 -0.04 6.97 6.64 3nrzC1 HIS 875 HE1 -0.20 0.06 -0.03 -0.04 7.75 7.54 3nrzC1 SER 876 H 0.19 0.14 -0.18 -0.55 8.46 8.07 3nrzC1 SER 876 HA 0.16 0.09 0.38 -0.75 4.49 4.36 3nrzC1 SER 876 HB2 0.43 0.07 0.11 -0.04 3.95 4.52 3nrzC1 SER 876 HB3 0.54 -0.06 0.01 -0.04 3.93 4.38 3nrzC1 ILE 877 H -0.22 0.51 -0.18 -0.55 8.25 7.82 3nrzC1 ILE 877 HA -0.58 0.11 0.46 -0.75 4.18 3.42 3nrzC1 ILE 877 HB -0.48 0.14 0.01 -0.04 1.89 1.53 3nrzC1 ILE 877 HG12 -1.40 -0.15 -0.10 -0.04 1.49 -0.20 3nrzC1 ILE 877 HG13 -1.65 -0.03 -0.05 -0.04 1.21 -0.56 3nrzC1 ILE 877 HG23 -0.27 -0.02 -0.28 -0.04 0.93 0.32 3nrzC1 ILE 877 HD13 -0.20 -0.02 -0.39 -0.04 0.88 0.23 3nrzC1 MET 878 H -0.19 0.50 -0.22 -0.55 8.47 8.01 3nrzC1 MET 878 HA 0.02 0.02 0.42 -0.75 4.52 4.22 3nrzC1 MET 878 HB2 -0.18 0.03 0.04 -0.04 2.15 2.00 3nrzC1 MET 878 HB3 -0.27 0.12 0.07 -0.04 2.03 1.91 3nrzC1 MET 878 HG2 -0.18 0.00 -0.20 -0.04 2.63 2.21 3nrzC1 MET 878 HG3 -0.19 0.00 -0.23 -0.04 2.56 2.10 3nrzC1 MET 878 HE3 -0.35 0.02 -0.14 -0.04 2.10 1.59 3nrzC1 GLU 879 H -0.22 0.51 -0.11 -0.55 8.60 8.23 3nrzC1 GLU 879 HA -0.22 0.04 0.48 -0.75 4.29 3.83 3nrzC1 GLU 879 HB2 0.01 0.05 0.20 -0.04 2.09 2.32 3nrzC1 GLU 879 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.96 3nrzC1 GLU 879 HG2 -0.36 -0.01 0.03 -0.04 2.34 1.95 3nrzC1 GLU 879 HG3 -0.55 0.11 0.01 -0.04 2.34 1.86 3nrzC1 ARG 880 H 0.11 0.60 -0.07 -0.55 8.46 8.55 3nrzC1 ARG 880 HA 0.47 -0.00 0.45 -0.75 4.34 4.50 3nrzC1 ARG 880 HB2 0.40 -0.09 0.18 -0.04 1.90 2.35 3nrzC1 ARG 880 HB3 0.21 0.27 0.27 -0.04 1.80 2.51 3nrzC1 ARG 880 HG2 -0.05 -0.05 -0.19 -0.04 1.67 1.34 3nrzC1 ARG 880 HG3 0.23 -0.05 0.06 -0.04 1.67 1.88 3nrzC1 ARG 880 HD2 0.36 0.21 0.13 -0.04 3.22 3.89 3nrzC1 ARG 880 HD3 -0.27 -0.04 0.04 -0.04 3.22 2.90 3nrzC1 ALA 881 H 0.00 0.55 -0.17 -0.55 8.40 8.23 3nrzC1 ALA 881 HA -0.03 0.02 0.30 -0.75 4.34 3.88 3nrzC1 ALA 881 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 3nrzC1 LEU 882 H -0.13 0.59 -0.18 -0.55 8.37 8.10 3nrzC1 LEU 882 HA -0.04 0.01 0.35 -0.75 4.35 3.91 3nrzC1 LEU 882 HB2 -0.22 0.12 0.10 -0.04 1.64 1.60 3nrzC1 LEU 882 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 3nrzC1 LEU 882 HG -0.15 0.11 -0.08 -0.04 1.64 1.49 3nrzC1 LEU 882 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.58 3nrzC1 LEU 882 HD23 0.00 -0.01 -0.29 -0.04 0.89 0.56 3nrzC1 PHE 883 H -0.15 0.51 -0.20 -0.55 8.34 7.94 3nrzC1 PHE 883 HA -0.23 0.01 0.45 -0.75 4.62 4.09 3nrzC1 PHE 883 HB2 0.07 0.13 0.08 -0.04 3.15 3.39 3nrzC1 PHE 883 HB3 -0.33 -0.11 0.03 -0.04 3.06 2.61 3nrzC1 PHE 883 HD2 -0.76 -0.05 -0.09 -0.04 7.28 6.34 3nrzC1 PHE 883 HE2 -1.09 -0.01 -0.08 -0.04 7.38 6.16 3nrzC1 PHE 883 HZ -0.59 0.00 -0.07 -0.04 7.32 6.63 3nrzC1 HIS 884 H 0.25 0.49 -0.50 -0.55 8.41 8.11 3nrzC1 HIS 884 HA 0.20 0.15 0.95 -0.75 4.63 5.17 3nrzC1 HIS 884 HB2 -0.02 0.08 0.11 -0.04 3.26 3.40 3nrzC1 HIS 884 HB3 -0.04 -0.06 0.21 -0.04 3.20 3.26 3nrzC1 HIS 884 HD2 -0.07 0.27 0.16 -0.04 6.97 7.28 3nrzC1 HIS 884 HE1 -0.56 0.01 0.01 -0.04 7.75 7.17 3nrzC1 MET 885 H 0.17 0.37 -0.17 -0.55 8.47 8.30 3nrzC1 MET 885 HA 0.12 0.12 0.34 -0.75 4.52 4.35 3nrzC1 MET 885 HB2 0.24 -0.02 0.07 -0.04 2.15 2.40 3nrzC1 MET 885 HB3 0.17 0.03 0.08 -0.04 2.03 2.27 3nrzC1 MET 885 HG2 0.01 0.28 0.08 -0.04 2.63 2.96 3nrzC1 MET 885 HG3 -0.18 -0.01 -0.27 -0.04 2.56 2.06 3nrzC1 MET 885 HE3 0.12 0.01 -0.16 -0.04 2.10 2.03 3nrzC1 ASP 886 H -0.00 0.07 -0.42 -0.55 8.40 7.50 3nrzC1 ASP 886 HA 0.11 0.16 0.61 -0.75 4.63 4.75 3nrzC1 ASP 886 HB2 0.09 0.20 -0.00 -0.04 2.71 2.95 3nrzC1 ASP 886 HB3 -0.05 -0.08 0.03 -0.04 2.70 2.57 3nrzC1 ASN 887 H 0.03 0.41 -0.36 -0.55 8.53 8.07 3nrzC1 ASN 887 HA -0.03 0.03 0.29 -0.75 4.76 4.29 3nrzC1 ASN 887 HB2 -0.16 0.07 0.08 -0.04 2.88 2.83 3nrzC1 ASN 887 HB3 -0.31 0.04 0.22 -0.04 2.79 2.70 3nrzC1 ASN 887 HD21 0.10 0.49 0.06 -0.04 7.03 7.64 3nrzC1 ASN 887 HD22 -0.04 0.01 0.03 -0.04 7.74 7.69 3nrzC1 CYS 888 H -0.84 0.17 0.09 -0.55 8.50 7.38 3nrzC1 CYS 888 HA 0.10 0.15 0.70 -0.75 4.58 4.77 3nrzC1 CYS 888 HB2 -0.59 0.07 0.01 -0.04 2.97 2.42 3nrzC1 CYS 888 HB3 -0.03 -0.03 0.12 -0.04 2.97 2.99 3nrzC1 TYR 889 H -0.35 0.58 -0.30 -0.55 8.29 7.67 3nrzC1 TYR 889 HA -0.44 0.23 0.80 -0.75 4.56 4.39 3nrzC1 TYR 889 HB2 -0.05 0.03 -0.02 -0.04 3.06 2.98 3nrzC1 TYR 889 HB3 -0.13 0.12 -0.09 -0.04 2.98 2.84 3nrzC1 TYR 889 HD2 -0.21 0.13 -0.27 -0.04 7.15 6.76 3nrzC1 TYR 889 HE2 -0.30 0.01 -0.09 -0.04 6.85 6.44 3nrzC1 LYS 890 H -0.43 0.70 0.19 -0.55 8.42 8.34 3nrzC1 LYS 890 HA -0.51 -0.02 0.60 -0.75 4.32 3.63 3nrzC1 LYS 890 HB2 -0.34 -0.12 0.01 -0.04 1.87 1.38 3nrzC1 LYS 890 HB3 -0.24 0.17 0.07 -0.04 1.79 1.76 3nrzC1 LYS 890 HG2 -0.09 -0.02 -0.04 -0.04 1.46 1.27 3nrzC1 LYS 890 HG3 -0.10 0.02 -0.27 -0.04 1.46 1.07 3nrzC1 LYS 890 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 3nrzC1 LYS 890 HD3 0.12 -0.07 -0.01 -0.04 1.68 1.67 3nrzC1 LYS 890 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3nrzC1 LYS 890 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.83 3nrzC1 ILE 891 H -0.08 0.18 0.03 -0.55 8.25 7.83 3nrzC1 ILE 891 HA -0.09 0.25 0.66 -0.75 4.18 4.24 3nrzC1 ILE 891 HB -0.04 -0.06 0.00 -0.04 1.89 1.75 3nrzC1 ILE 891 HG12 -0.04 -0.01 -0.20 -0.04 1.49 1.20 3nrzC1 ILE 891 HG13 0.00 0.01 -0.84 -0.04 1.21 0.34 3nrzC1 ILE 891 HG23 -0.15 -0.02 -0.31 -0.04 0.93 0.41 3nrzC1 ILE 891 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.92 3nrzC1 PRO 892 HA -0.03 0.06 0.33 -0.51 4.44 4.29 3nrzC1 PRO 892 HB2 -0.05 -0.02 -0.00 -0.04 2.28 2.16 3nrzC1 PRO 892 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.99 3nrzC1 PRO 892 HG2 -0.09 0.13 0.13 -0.04 2.03 2.16 3nrzC1 PRO 892 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 3nrzC1 PRO 892 HD2 -0.10 0.15 0.05 -0.04 3.68 3.75 3nrzC1 PRO 892 HD3 -0.08 0.19 0.01 -0.04 3.65 3.74 3nrzC1 ASN 893 H -0.11 0.22 -0.27 -0.55 8.53 7.83 3nrzC1 ASN 893 HA -0.05 0.28 0.97 -0.75 4.76 5.20 3nrzC1 ASN 893 HB2 -0.20 0.13 0.32 -0.04 2.88 3.09 3nrzC1 ASN 893 HB3 -0.11 -0.11 -0.18 -0.04 2.79 2.35 3nrzC1 ASN 893 HD21 -0.08 -0.06 -0.00 -0.04 7.03 6.85 3nrzC1 ASN 893 HD22 -0.13 0.55 0.21 -0.04 7.74 8.33 3nrzC1 ILE 894 H -0.01 0.76 0.29 -0.55 8.25 8.74 3nrzC1 ILE 894 HA -0.05 0.27 1.04 -0.75 4.18 4.68 3nrzC1 ILE 894 HB -0.04 0.05 -0.33 -0.04 1.89 1.53 3nrzC1 ILE 894 HG12 0.05 -0.05 -0.22 -0.04 1.49 1.22 3nrzC1 ILE 894 HG13 -0.03 0.04 -0.02 -0.04 1.21 1.16 3nrzC1 ILE 894 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 3nrzC1 ILE 894 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.59 3nrzC1 ARG 895 H 0.02 0.63 0.38 -0.55 8.46 8.94 3nrzC1 ARG 895 HA 0.08 0.28 0.89 -0.75 4.34 4.84 3nrzC1 ARG 895 HB2 0.06 0.01 0.07 -0.04 1.90 1.99 3nrzC1 ARG 895 HB3 0.06 -0.06 0.20 -0.04 1.80 1.96 3nrzC1 ARG 895 HG2 0.06 -0.02 -0.26 -0.04 1.67 1.41 3nrzC1 ARG 895 HG3 0.06 0.04 -0.01 -0.04 1.67 1.73 3nrzC1 ARG 895 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.19 3nrzC1 ARG 895 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.17 3nrzC1 GLY 896 H 0.13 0.62 0.37 -0.55 8.43 8.99 3nrzC1 GLY 896 HA2 0.13 0.31 1.15 -0.51 4.01 5.10 3nrzC1 GLY 896 HA3 0.18 -0.02 0.45 -0.51 4.01 4.11 3nrzC1 THR 897 H 0.12 0.64 0.53 -0.55 8.28 9.02 3nrzC1 THR 897 HA 0.03 0.33 1.22 -0.75 4.39 5.22 3nrzC1 THR 897 HB -0.06 0.01 0.16 -0.04 4.32 4.39 3nrzC1 THR 897 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 3nrzC1 GLY 898 H -0.09 0.59 0.43 -0.55 8.43 8.81 3nrzC1 GLY 898 HA2 -0.13 0.31 1.03 -0.51 4.01 4.71 3nrzC1 GLY 898 HA3 -0.11 -0.04 0.30 -0.51 4.01 3.64 3nrzC1 ARG 899 H -0.29 0.55 0.38 -0.55 8.46 8.55 3nrzC1 ARG 899 HA -0.18 0.21 0.83 -0.75 4.34 4.45 3nrzC1 ARG 899 HB2 -0.43 -0.01 -0.10 -0.04 1.90 1.32 3nrzC1 ARG 899 HB3 -0.11 -0.05 -0.02 -0.04 1.80 1.58 3nrzC1 ARG 899 HG2 -1.55 -0.01 -0.12 -0.04 1.67 -0.05 3nrzC1 ARG 899 HG3 -0.53 0.04 -0.09 -0.04 1.67 1.05 3nrzC1 ARG 899 HD2 -0.27 0.10 -0.10 -0.04 3.22 2.92 3nrzC1 ARG 899 HD3 -0.41 -0.06 -0.10 -0.04 3.22 2.61 3nrzC1 LEU 900 H 0.03 0.35 0.12 -0.55 8.37 8.32 3nrzC1 LEU 900 HA 0.06 0.08 0.95 -0.75 4.35 4.69 3nrzC1 LEU 900 HB2 0.25 -0.02 0.20 -0.04 1.64 2.02 3nrzC1 LEU 900 HB3 0.20 0.01 0.02 -0.04 1.64 1.83 3nrzC1 LEU 900 HG 0.03 0.11 -0.02 -0.04 1.64 1.72 3nrzC1 LEU 900 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 3nrzC1 LEU 900 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52 3nrzC1 CYS 901 H 0.15 0.68 0.37 -0.55 8.50 9.15 3nrzC1 CYS 901 HA 0.13 0.24 0.75 -0.75 4.58 4.95 3nrzC1 CYS 901 HB2 0.07 -0.07 0.19 -0.04 2.97 3.12 3nrzC1 CYS 901 HB3 -0.02 0.05 -0.04 -0.04 2.97 2.91 3nrzC1 LYS 902 H -0.26 0.75 0.17 -0.55 8.42 8.52 3nrzC1 LYS 902 HA -0.31 0.18 0.62 -0.75 4.32 4.05 3nrzC1 LYS 902 HB2 -1.34 -0.07 -0.29 -0.04 1.87 0.13 3nrzC1 LYS 902 HB3 -0.45 -0.03 -0.34 -0.04 1.79 0.93 3nrzC1 LYS 902 HG2 -0.28 0.00 -0.28 -0.04 1.46 0.87 3nrzC1 LYS 902 HG3 -0.45 0.04 -0.13 -0.04 1.46 0.87 3nrzC1 LYS 902 HD2 -0.50 0.00 -0.16 -0.04 1.69 0.99 3nrzC1 LYS 902 HD3 -0.26 0.00 -0.09 -0.04 1.68 1.29 3nrzC1 LYS 902 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 3nrzC1 LYS 902 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.87 3nrzC1 THR 903 H -0.03 0.44 0.13 -0.55 8.28 8.27 3nrzC1 THR 903 HA -0.12 0.22 0.89 -0.75 4.39 4.62 3nrzC1 THR 903 HB -0.09 0.14 -0.05 -0.04 4.32 4.28 3nrzC1 THR 903 HG23 -0.08 -0.02 -0.57 -0.04 1.22 0.50 3nrzC1 ASN 904 H -0.10 0.80 0.28 -0.55 8.53 8.97 3nrzC1 ASN 904 HA -0.09 0.36 0.86 -0.75 4.76 5.14 3nrzC1 ASN 904 HB2 -0.07 -0.13 0.15 -0.04 2.88 2.79 3nrzC1 ASN 904 HB3 -0.05 0.17 0.13 -0.04 2.79 3.00 3nrzC1 ASN 904 HD21 -0.66 -0.08 0.04 -0.04 7.03 6.29 3nrzC1 ASN 904 HD22 -0.21 0.42 0.25 -0.04 7.74 8.15 3nrzC1 LEU 905 H -0.05 0.44 -0.21 -0.55 8.37 8.01 3nrzC1 LEU 905 HA -0.04 0.08 0.77 -0.75 4.35 4.41 3nrzC1 LEU 905 HB2 -0.08 -0.06 -0.05 -0.04 1.64 1.41 3nrzC1 LEU 905 HB3 -0.08 0.04 0.04 -0.04 1.64 1.59 3nrzC1 LEU 905 HG -0.15 -0.02 -0.30 -0.04 1.64 1.13 3nrzC1 LEU 905 HD13 -0.25 -0.00 -0.03 -0.04 0.93 0.61 3nrzC1 LEU 905 HD23 -0.33 0.01 0.07 -0.04 0.89 0.60 3nrzC1 SER 906 H 0.02 0.13 0.14 -0.55 8.46 8.21 3nrzC1 SER 906 HA -0.02 -0.03 0.44 -0.75 4.49 4.13 3nrzC1 SER 906 HB2 0.06 -0.05 0.06 -0.04 3.95 3.97 3nrzC1 SER 906 HB3 0.04 0.11 -0.06 -0.04 3.93 3.98 3nrzC1 SER 907 H -0.01 0.07 0.20 -0.55 8.46 8.18 3nrzC1 SER 907 HA 0.02 0.18 0.70 -0.75 4.49 4.63 3nrzC1 SER 907 HB2 0.01 -0.07 0.12 -0.04 3.95 3.96 3nrzC1 SER 907 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 3nrzC1 ASN 908 H -0.07 0.54 0.24 -0.55 8.53 8.69 3nrzC1 ASN 908 HA -0.02 -0.07 0.70 -0.75 4.76 4.62 3nrzC1 ASN 908 HB2 -0.80 0.05 0.12 -0.04 2.88 2.21 3nrzC1 ASN 908 HB3 -0.66 0.04 -0.07 -0.04 2.79 2.06 3nrzC1 ASN 908 HD21 -0.05 -0.12 0.01 -0.04 7.03 6.83 3nrzC1 ASN 908 HD22 -0.18 0.55 0.17 -0.04 7.74 8.24 3nrzC1 THR 909 H 0.12 0.76 0.23 -0.55 8.28 8.84 3nrzC1 THR 909 HA 0.28 0.01 0.83 -0.75 4.39 4.75 3nrzC1 THR 909 HB 0.17 0.15 -0.30 -0.04 4.32 4.30 3nrzC1 THR 909 HG23 0.29 0.09 -0.09 -0.04 1.22 1.47 3nrzC1 ALA 910 H 0.31 0.02 0.12 -0.55 8.40 8.31 3nrzC1 ALA 910 HA 0.39 0.04 0.59 -0.75 4.34 4.61 3nrzC1 ALA 910 HB3 0.47 0.02 0.11 -0.04 1.41 1.96 3nrzC1 PHE 911 H 0.46 0.18 0.17 -0.55 8.34 8.60 3nrzC1 PHE 911 HA 0.40 0.28 0.60 -0.75 4.62 5.14 3nrzC1 PHE 911 HB2 0.09 0.09 -0.30 -0.04 3.15 2.99 3nrzC1 PHE 911 HB3 0.08 -0.05 0.03 -0.04 3.06 3.08 3nrzC1 PHE 911 HD2 -0.19 -0.01 -0.11 -0.04 7.28 6.93 3nrzC1 PHE 911 HE2 -0.17 -0.04 -0.56 -0.04 7.38 6.57 3nrzC1 PHE 911 HZ -0.13 0.18 -0.14 -0.04 7.32 7.19 3nrzC1 ARG 912 H 0.47 0.61 0.18 -0.55 8.46 9.18 3nrzC1 ARG 912 HA 0.25 -0.19 0.33 -0.75 4.34 3.98 3nrzC1 ARG 912 HB2 0.40 -0.04 0.18 -0.04 1.90 2.40 3nrzC1 ARG 912 HB3 0.40 0.12 0.13 -0.04 1.80 2.41 3nrzC1 ARG 912 HG2 0.11 0.08 -0.09 -0.04 1.67 1.74 3nrzC1 ARG 912 HG3 0.16 -0.17 -0.05 -0.04 1.67 1.56 3nrzC1 ARG 912 HD2 0.36 -0.09 0.03 -0.04 3.22 3.48 3nrzC1 ARG 912 HD3 0.17 0.09 0.03 -0.04 3.22 3.47 3nrzC1 GLY 913 H 0.20 -0.03 0.07 -0.55 8.43 8.13 3nrzC1 GLY 913 HA2 0.14 0.02 0.33 -0.51 4.01 3.98 3nrzC1 GLY 913 HA3 0.14 0.25 0.83 -0.51 4.01 4.72 3nrzC1 PHE 914 H 0.31 0.83 0.00 -0.55 8.34 8.93 3nrzC1 PHE 914 HA 0.16 0.00 0.38 -0.75 4.62 4.41 3nrzC1 PHE 914 HB2 0.17 -0.18 -0.17 -0.04 3.15 2.92 3nrzC1 PHE 914 HB3 0.14 0.19 -0.12 -0.04 3.06 3.23 3nrzC1 PHE 914 HD2 0.14 -0.01 0.07 -0.04 7.28 7.43 3nrzC1 PHE 914 HE2 0.14 0.00 -0.17 -0.04 7.38 7.32 3nrzC1 PHE 914 HZ 0.15 -0.00 -0.02 -0.04 7.32 7.41 3nrzC1 GLY 915 H 0.02 0.12 -0.07 -0.55 8.43 7.96 3nrzC1 GLY 915 HA2 -0.17 0.02 0.30 -0.51 4.01 3.65 3nrzC1 GLY 915 HA3 -0.08 0.34 0.61 -0.51 4.01 4.37 3nrzC1 GLY 916 H 0.04 0.45 -0.67 -0.55 8.43 7.71 3nrzC1 GLY 916 HA2 -0.22 0.12 0.34 -0.51 4.01 3.74 3nrzC1 GLY 916 HA3 -0.09 0.10 0.25 -0.51 4.01 3.76 3nrzC1 PRO 917 HA 0.16 0.08 0.36 -0.51 4.44 4.53 3nrzC1 PRO 917 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.22 3nrzC1 PRO 917 HB3 0.25 0.09 -0.02 -0.04 2.02 2.30 3nrzC1 PRO 917 HG2 0.04 0.18 0.06 -0.04 2.03 2.27 3nrzC1 PRO 917 HG3 0.15 0.01 0.00 -0.04 2.03 2.16 3nrzC1 PRO 917 HD2 0.04 -0.08 -0.22 -0.04 3.68 3.38 3nrzC1 PRO 917 HD3 0.18 0.16 0.05 -0.04 3.65 3.99 3nrzC1 GLN 918 H -0.17 0.05 -0.42 -0.55 8.47 7.38 3nrzC1 GLN 918 HA -0.04 0.09 0.34 -0.75 4.36 4.00 3nrzC1 GLN 918 HB2 -1.00 0.08 0.04 -0.04 2.15 1.24 3nrzC1 GLN 918 HB3 -0.84 0.02 -0.05 -0.04 2.02 1.11 3nrzC1 GLN 918 HG2 -0.27 0.18 -0.03 -0.04 2.40 2.24 3nrzC1 GLN 918 HG3 -0.22 0.03 -0.05 -0.04 2.39 2.11 3nrzC1 GLN 918 HE21 0.05 -0.24 0.05 -0.04 6.97 6.79 3nrzC1 GLN 918 HE22 0.17 0.54 0.07 -0.04 7.69 8.43 3nrzC1 ALA 919 H -0.23 0.45 -0.11 -0.55 8.40 7.96 3nrzC1 ALA 919 HA 0.06 0.01 0.35 -0.75 4.34 4.01 3nrzC1 ALA 919 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 3nrzC1 LEU 920 H -0.19 0.55 -0.11 -0.55 8.37 8.07 3nrzC1 LEU 920 HA -0.30 0.09 0.42 -0.75 4.35 3.81 3nrzC1 LEU 920 HB2 -1.20 0.00 0.09 -0.04 1.64 0.49 3nrzC1 LEU 920 HB3 -1.95 -0.03 0.03 -0.04 1.64 -0.35 3nrzC1 LEU 920 HG -0.21 0.13 0.09 -0.04 1.64 1.61 3nrzC1 LEU 920 HD13 -0.17 -0.05 -0.13 -0.04 0.93 0.55 3nrzC1 LEU 920 HD23 -0.13 0.03 0.13 -0.04 0.89 0.88 3nrzC1 PHE 921 H 0.12 0.55 -0.17 -0.55 8.34 8.28 3nrzC1 PHE 921 HA 0.32 0.00 0.44 -0.75 4.62 4.62 3nrzC1 PHE 921 HB2 0.31 -0.01 0.10 -0.04 3.15 3.52 3nrzC1 PHE 921 HB3 0.09 0.13 0.16 -0.04 3.06 3.40 3nrzC1 PHE 921 HD2 -0.30 -0.01 -0.07 -0.04 7.28 6.86 3nrzC1 PHE 921 HE2 -1.29 -0.00 -0.07 -0.04 7.38 5.97 3nrzC1 PHE 921 HZ -0.67 0.14 -0.07 -0.04 7.32 6.69 3nrzC1 ILE 922 H 0.07 0.46 -0.22 -0.55 8.25 8.01 3nrzC1 ILE 922 HA -0.22 0.00 0.37 -0.75 4.18 3.58 3nrzC1 ILE 922 HB 0.11 0.16 0.12 -0.04 1.89 2.23 3nrzC1 ILE 922 HG12 0.16 -0.06 -0.07 -0.04 1.49 1.47 3nrzC1 ILE 922 HG13 0.22 0.10 0.00 -0.04 1.21 1.49 3nrzC1 ILE 922 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.79 3nrzC1 ILE 922 HD13 0.28 -0.03 -0.17 -0.04 0.88 0.92 3nrzC1 ALA 923 H -0.17 0.50 -0.16 -0.55 8.40 8.02 3nrzC1 ALA 923 HA -1.20 0.02 0.40 -0.75 4.34 2.80 3nrzC1 ALA 923 HB3 -0.25 0.06 0.01 -0.04 1.41 1.19 3nrzC1 GLU 924 H -0.36 0.58 -0.13 -0.55 8.60 8.15 3nrzC1 GLU 924 HA -0.57 0.01 0.37 -0.75 4.29 3.34 3nrzC1 GLU 924 HB2 -0.20 0.08 0.11 -0.04 2.09 2.04 3nrzC1 GLU 924 HB3 -1.06 -0.05 0.00 -0.04 1.99 0.84 3nrzC1 GLU 924 HG2 0.07 0.11 0.05 -0.04 2.34 2.52 3nrzC1 GLU 924 HG3 0.18 -0.05 -0.02 -0.04 2.34 2.41 3nrzC1 ASN 925 H -0.50 0.52 -0.29 -0.55 8.53 7.71 3nrzC1 ASN 925 HA -0.07 0.03 0.47 -0.75 4.76 4.43 3nrzC1 ASN 925 HB2 -0.52 0.06 0.09 -0.04 2.88 2.47 3nrzC1 ASN 925 HB3 -0.41 0.11 0.15 -0.04 2.79 2.60 3nrzC1 ASN 925 HD21 0.06 -0.02 -0.14 -0.04 7.03 6.89 3nrzC1 ASN 925 HD22 -0.32 0.00 -0.15 -0.04 7.74 7.22 3nrzC1 TRP 926 H -0.56 0.53 -0.05 -0.55 7.97 7.34 3nrzC1 TRP 926 HA -0.24 0.02 0.39 -0.75 4.62 4.04 3nrzC1 TRP 926 HB2 -0.14 -0.04 -0.01 -0.04 3.23 3.00 3nrzC1 TRP 926 HB3 -0.72 -0.03 -0.01 -0.04 3.23 2.42 3nrzC1 TRP 926 HD1 -0.34 -0.06 -0.13 -0.04 7.22 6.66 3nrzC1 TRP 926 HE1 -0.07 -0.00 -0.09 -0.04 10.20 10.00 3nrzC1 TRP 926 HE3 -0.22 -0.07 -0.62 -0.04 7.59 6.63 3nrzC1 TRP 926 HZ2 -0.04 0.08 -0.03 -0.04 7.44 7.42 3nrzC1 TRP 926 HZ3 -0.28 -0.01 -0.10 -0.04 7.13 6.70 3nrzC1 TRP 926 HH2 -0.11 0.02 -0.09 -0.04 7.19 6.96 3nrzC1 MET 927 H -0.88 0.51 -0.29 -0.55 8.47 7.26 3nrzC1 MET 927 HA -0.08 0.03 0.40 -0.75 4.52 4.11 3nrzC1 MET 927 HB2 -1.08 0.06 0.04 -0.04 2.15 1.14 3nrzC1 MET 927 HB3 -0.61 0.06 0.09 -0.04 2.03 1.53 3nrzC1 MET 927 HG2 -0.73 -0.04 -0.06 -0.04 2.63 1.76 3nrzC1 MET 927 HG3 -0.35 -0.03 -0.18 -0.04 2.56 1.96 3nrzC1 MET 927 HE3 -0.90 0.01 -0.06 -0.04 2.10 1.10 3nrzC1 SER 928 H -0.35 0.62 -0.18 -0.55 8.46 8.01 3nrzC1 SER 928 HA -0.14 -0.04 0.55 -0.75 4.49 4.11 3nrzC1 SER 928 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.91 3nrzC1 SER 928 HB3 -0.31 0.06 0.17 -0.04 3.93 3.80 3nrzC1 GLU 929 H -0.07 0.38 -0.27 -0.55 8.60 8.09 3nrzC1 GLU 929 HA -0.01 0.05 0.39 -0.75 4.29 3.97 3nrzC1 GLU 929 HB2 0.08 0.10 0.09 -0.04 2.09 2.32 3nrzC1 GLU 929 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.98 3nrzC1 GLU 929 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3nrzC1 GLU 929 HG3 0.01 0.29 0.02 -0.04 2.34 2.62 3nrzC1 VAL 930 H -0.13 0.51 -0.15 -0.55 8.24 7.92 3nrzC1 VAL 930 HA -0.83 0.01 0.43 -0.75 4.13 2.98 3nrzC1 VAL 930 HB -0.23 0.14 0.14 -0.04 2.12 2.12 3nrzC1 VAL 930 HG13 -0.48 0.01 -0.16 -0.04 0.97 0.29 3nrzC1 VAL 930 HG23 -0.52 0.05 -0.06 -0.04 0.95 0.38 3nrzC1 ALA 931 H -0.13 0.46 -0.17 -0.55 8.40 8.02 3nrzC1 ALA 931 HA -0.03 0.00 0.31 -0.75 4.34 3.86 3nrzC1 ALA 931 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 3nrzC1 VAL 932 H -0.02 0.41 -0.20 -0.55 8.24 7.88 3nrzC1 VAL 932 HA 0.04 0.04 0.45 -0.75 4.13 3.90 3nrzC1 VAL 932 HB 0.02 0.03 0.13 -0.04 2.12 2.26 3nrzC1 VAL 932 HG13 0.06 0.05 -0.15 -0.04 0.97 0.89 3nrzC1 VAL 932 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 3nrzC1 THR 933 H 0.03 0.53 -0.15 -0.55 8.28 8.14 3nrzC1 THR 933 HA 0.11 0.04 0.38 -0.75 4.39 4.16 3nrzC1 THR 933 HB 0.24 0.05 0.12 -0.04 4.32 4.69 3nrzC1 THR 933 HG23 0.27 -0.03 -0.07 -0.04 1.22 1.35 3nrzC1 CYS 934 H 0.08 0.50 -0.22 -0.55 8.50 8.31 3nrzC1 CYS 934 HA 0.13 0.03 0.52 -0.75 4.58 4.51 3nrzC1 CYS 934 HB2 0.06 0.01 -0.01 -0.04 2.97 2.98 3nrzC1 CYS 934 HB3 0.09 0.05 -0.02 -0.04 2.97 3.04 3nrzC1 GLY 935 H 0.06 0.31 -0.59 -0.55 8.43 7.67 3nrzC1 GLY 935 HA2 0.05 0.05 0.28 -0.51 4.01 3.89 3nrzC1 GLY 935 HA3 0.05 -0.04 0.43 -0.51 4.01 3.94 3nrzC1 LEU 936 H 0.04 0.51 -0.01 -0.55 8.37 8.37 3nrzC1 LEU 936 HA 0.05 0.17 0.86 -0.75 4.35 4.67 3nrzC1 LEU 936 HB2 0.04 -0.04 -0.07 -0.04 1.64 1.53 3nrzC1 LEU 936 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.59 3nrzC1 LEU 936 HG 0.05 0.20 -0.41 -0.04 1.64 1.44 3nrzC1 LEU 936 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.78 3nrzC1 LEU 936 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 3nrzC1 PRO 937 HA 0.08 0.10 0.53 -0.51 4.44 4.64 3nrzC1 PRO 937 HB2 0.14 -0.19 0.08 -0.04 2.28 2.27 3nrzC1 PRO 937 HB3 0.14 0.03 0.11 -0.04 2.02 2.26 3nrzC1 PRO 937 HG2 0.10 0.02 0.09 -0.04 2.03 2.20 3nrzC1 PRO 937 HG3 0.08 0.11 0.09 -0.04 2.03 2.27 3nrzC1 PRO 937 HD2 0.08 0.06 0.20 -0.04 3.68 3.98 3nrzC1 PRO 937 HD3 0.06 0.26 0.22 -0.04 3.65 4.16 3nrzC1 ALA 938 H 0.09 0.20 0.22 -0.55 8.40 8.37 3nrzC1 ALA 938 HA 0.04 0.15 0.37 -0.75 4.34 4.14 3nrzC1 ALA 938 HB3 0.06 0.03 0.15 -0.04 1.41 1.62 3nrzC1 GLU 939 H 0.17 0.10 -0.11 -0.55 8.60 8.21 3nrzC1 GLU 939 HA 0.41 0.11 0.35 -0.75 4.29 4.41 3nrzC1 GLU 939 HB2 0.22 0.05 -0.14 -0.04 2.09 2.18 3nrzC1 GLU 939 HB3 0.11 0.01 0.05 -0.04 1.99 2.12 3nrzC1 GLU 939 HG2 -0.43 0.01 -0.01 -0.04 2.34 1.86 3nrzC1 GLU 939 HG3 -0.03 0.00 0.06 -0.04 2.34 2.34 3nrzC1 GLU 940 H 0.18 0.17 -0.35 -0.55 8.60 8.06 3nrzC1 GLU 940 HA 0.24 0.02 0.43 -0.75 4.29 4.22 3nrzC1 GLU 940 HB2 0.15 -0.07 0.07 -0.04 2.09 2.19 3nrzC1 GLU 940 HB3 0.12 0.23 0.11 -0.04 1.99 2.41 3nrzC1 GLU 940 HG2 0.11 0.08 -0.28 -0.04 2.34 2.21 3nrzC1 GLU 940 HG3 0.13 -0.06 0.00 -0.04 2.34 2.38 3nrzC1 VAL 941 H 0.09 0.39 -0.15 -0.55 8.24 8.02 3nrzC1 VAL 941 HA 0.02 0.09 0.41 -0.75 4.13 3.90 3nrzC1 VAL 941 HB -0.02 0.04 0.08 -0.04 2.12 2.18 3nrzC1 VAL 941 HG13 -0.10 -0.00 -0.11 -0.04 0.97 0.72 3nrzC1 VAL 941 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3nrzC1 ARG 942 H 0.05 0.55 -0.09 -0.55 8.46 8.42 3nrzC1 ARG 942 HA -0.24 0.04 0.42 -0.75 4.34 3.81 3nrzC1 ARG 942 HB2 0.15 0.02 0.14 -0.04 1.90 2.17 3nrzC1 ARG 942 HB3 -0.03 -0.08 -0.00 -0.04 1.80 1.65 3nrzC1 ARG 942 HG2 -0.15 -0.03 0.01 -0.04 1.67 1.46 3nrzC1 ARG 942 HG3 0.02 0.21 0.07 -0.04 1.67 1.93 3nrzC1 ARG 942 HD2 0.42 0.04 0.06 -0.04 3.22 3.70 3nrzC1 ARG 942 HD3 0.23 -0.09 0.07 -0.04 3.22 3.39 3nrzC1 TRP 943 H 0.19 0.56 -0.15 -0.55 7.97 8.03 3nrzC1 TRP 943 HA -0.47 -0.05 0.33 -0.75 4.62 3.68 3nrzC1 TRP 943 HB2 -0.05 -0.05 0.11 -0.04 3.23 3.20 3nrzC1 TRP 943 HB3 0.02 0.09 0.18 -0.04 3.23 3.48 3nrzC1 TRP 943 HD1 0.01 0.05 -0.13 -0.04 7.22 7.11 3nrzC1 TRP 943 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.10 3nrzC1 TRP 943 HE3 -1.01 -0.02 -0.01 -0.04 7.59 6.51 3nrzC1 TRP 943 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 3nrzC1 TRP 943 HZ3 -0.02 -0.07 0.04 -0.04 7.13 7.04 3nrzC1 TRP 943 HH2 0.04 -0.05 -0.00 -0.04 7.19 7.14 3nrzC1 LYS 944 H 0.12 0.57 -0.16 -0.55 8.42 8.39 3nrzC1 LYS 944 HA -0.09 -0.04 0.33 -0.75 4.32 3.76 3nrzC1 LYS 944 HB2 -0.00 0.17 0.04 -0.04 1.87 2.04 3nrzC1 LYS 944 HB3 -0.02 -0.10 -0.08 -0.04 1.79 1.55 3nrzC1 LYS 944 HG2 0.10 -0.11 0.03 -0.04 1.46 1.44 3nrzC1 LYS 944 HG3 0.15 0.25 0.09 -0.04 1.46 1.91 3nrzC1 LYS 944 HD2 0.05 0.04 -0.09 -0.04 1.69 1.65 3nrzC1 LYS 944 HD3 0.03 -0.10 -0.10 -0.04 1.68 1.47 3nrzC1 LYS 944 HE2 0.07 -0.09 -0.01 -0.04 2.99 2.92 3nrzC1 LYS 944 HE3 0.09 -0.07 -0.06 -0.04 2.99 2.91 3nrzC1 ASN 945 H -0.13 0.36 -0.47 -0.55 8.53 7.74 3nrzC1 ASN 945 HA -0.12 0.11 0.74 -0.75 4.76 4.73 3nrzC1 ASN 945 HB2 -0.23 0.15 0.11 -0.04 2.88 2.87 3nrzC1 ASN 945 HB3 -0.12 -0.11 0.11 -0.04 2.79 2.62 3nrzC1 ASN 945 HD21 -0.07 0.45 0.01 -0.04 7.03 7.38 3nrzC1 ASN 945 HD22 -0.15 0.25 0.00 -0.04 7.74 7.81 3nrzC1 MET 946 H -0.26 0.33 -0.20 -0.55 8.47 7.79 3nrzC1 MET 946 HA -0.14 0.16 0.51 -0.75 4.52 4.29 3nrzC1 MET 946 HB2 -0.45 0.12 0.20 -0.04 2.15 1.98 3nrzC1 MET 946 HB3 -0.49 0.02 0.06 -0.04 2.03 1.58 3nrzC1 MET 946 HG2 0.02 -0.03 0.09 -0.04 2.63 2.67 3nrzC1 MET 946 HG3 -0.23 -0.04 0.04 -0.04 2.56 2.28 3nrzC1 MET 946 HE3 -1.02 0.00 -0.16 -0.04 2.10 0.88 3nrzC1 TYR 947 H -0.27 0.47 0.27 -0.55 8.29 8.20 3nrzC1 TYR 947 HA -0.32 0.04 0.50 -0.75 4.56 4.03 3nrzC1 TYR 947 HB2 -1.24 -0.08 -0.05 -0.04 3.06 1.66 3nrzC1 TYR 947 HB3 -0.89 0.03 -0.08 -0.04 2.98 2.00 3nrzC1 TYR 947 HD2 -0.29 -0.04 -0.16 -0.04 7.15 6.62 3nrzC1 TYR 947 HE2 -0.14 0.13 -0.17 -0.04 6.85 6.63 3nrzC1 LYS 948 H -0.18 0.12 0.16 -0.55 8.42 7.97 3nrzC1 LYS 948 HA -0.15 0.16 0.81 -0.75 4.32 4.39 3nrzC1 LYS 948 HB2 -0.12 -0.02 0.00 -0.04 1.87 1.69 3nrzC1 LYS 948 HB3 -0.09 -0.00 0.09 -0.04 1.79 1.74 3nrzC1 LYS 948 HG2 -0.16 0.06 -0.12 -0.04 1.46 1.21 3nrzC1 LYS 948 HG3 -0.10 -0.00 -0.01 -0.04 1.46 1.30 3nrzC1 LYS 948 HD2 -0.12 -0.10 0.06 -0.04 1.69 1.50 3nrzC1 LYS 948 HD3 -0.23 0.18 -0.13 -0.04 1.68 1.45 3nrzC1 LYS 948 HE2 -0.16 0.08 -0.03 -0.04 2.99 2.85 3nrzC1 LYS 948 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 3nrzC1 GLU 949 H -0.02 0.15 0.14 -0.55 8.60 8.32 3nrzC1 GLU 949 HA -0.03 -0.01 0.59 -0.75 4.29 4.09 3nrzC1 GLU 949 HB2 0.03 0.02 0.20 -0.04 2.09 2.30 3nrzC1 GLU 949 HB3 -0.01 0.03 0.17 -0.04 1.99 2.14 3nrzC1 GLU 949 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3nrzC1 GLU 949 HG3 -0.01 0.10 -0.24 -0.04 2.34 2.15 3nrzC1 GLY 950 H -0.10 0.58 0.38 -0.55 8.43 8.74 3nrzC1 GLY 950 HA2 -0.07 -0.05 0.24 -0.51 4.01 3.62 3nrzC1 GLY 950 HA3 -0.06 0.09 0.41 -0.51 4.01 3.94 3nrzC1 ASP 951 H -0.20 0.49 -0.26 -0.55 8.40 7.88 3nrzC1 ASP 951 HA -0.11 0.07 0.56 -0.75 4.63 4.39 3nrzC1 ASP 951 HB2 -0.28 0.09 0.13 -0.04 2.71 2.60 3nrzC1 ASP 951 HB3 -0.09 0.11 -0.05 -0.04 2.70 2.62 3nrzC1 LEU 952 H -0.11 0.16 0.13 -0.55 8.37 8.00 3nrzC1 LEU 952 HA -0.23 0.19 0.59 -0.75 4.35 4.14 3nrzC1 LEU 952 HB2 -0.09 0.02 0.05 -0.04 1.64 1.58 3nrzC1 LEU 952 HB3 -0.14 -0.03 -0.11 -0.04 1.64 1.32 3nrzC1 LEU 952 HG -0.07 -0.01 -0.02 -0.04 1.64 1.49 3nrzC1 LEU 952 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 3nrzC1 LEU 952 HD23 -0.09 0.01 -0.27 -0.04 0.89 0.51 3nrzC1 THR 953 H -0.45 0.55 0.13 -0.55 8.28 7.95 3nrzC1 THR 953 HA -0.19 0.18 0.52 -0.75 4.39 4.14 3nrzC1 THR 953 HB -0.55 -0.03 0.13 -0.04 4.32 3.83 3nrzC1 THR 953 HG23 -0.67 0.08 -0.04 -0.04 1.22 0.56 3nrzC1 HIS 954 H 0.38 0.18 0.11 -0.55 8.41 8.53 3nrzC1 HIS 954 HA 0.02 0.18 0.36 -0.75 4.63 4.44 3nrzC1 HIS 954 HB2 0.11 0.03 -0.02 -0.04 3.26 3.34 3nrzC1 HIS 954 HB3 0.09 0.08 0.06 -0.04 3.20 3.39 3nrzC1 HIS 954 HD2 0.18 -0.01 -0.15 -0.04 6.97 6.95 3nrzC1 HIS 954 HE1 0.38 0.21 -0.08 -0.04 7.75 8.22 3nrzC1 PHE 955 H -0.78 -0.02 -0.32 -0.55 8.34 6.67 3nrzC1 PHE 955 HA -0.03 0.30 0.81 -0.75 4.62 4.95 3nrzC1 PHE 955 HB2 -0.40 0.03 0.07 -0.04 3.15 2.82 3nrzC1 PHE 955 HB3 -0.33 0.03 -0.02 -0.04 3.06 2.70 3nrzC1 PHE 955 HD2 -0.78 0.04 -0.05 -0.04 7.28 6.45 3nrzC1 PHE 955 HE2 -0.03 0.09 0.04 -0.04 7.38 7.43 3nrzC1 PHE 955 HZ 0.30 -0.01 -0.04 -0.04 7.32 7.53 3nrzC1 ASN 956 H -0.22 0.56 -0.50 -0.55 8.53 7.82 3nrzC1 ASN 956 HA -0.13 0.07 0.21 -0.75 4.76 4.15 3nrzC1 ASN 956 HB2 0.05 0.32 -0.19 -0.04 2.88 3.02 3nrzC1 ASN 956 HB3 -0.01 -0.12 0.21 -0.04 2.79 2.83 3nrzC1 ASN 956 HD21 0.03 -0.08 0.06 -0.04 7.03 7.00 3nrzC1 ASN 956 HD22 0.05 0.54 0.11 -0.04 7.74 8.40 3nrzC1 GLN 957 H -0.56 -0.04 -0.31 -0.55 8.47 7.00 3nrzC1 GLN 957 HA -0.06 0.21 0.94 -0.75 4.36 4.70 3nrzC1 GLN 957 HB2 0.05 0.04 -0.04 -0.04 2.15 2.16 3nrzC1 GLN 957 HB3 -0.16 -0.08 -0.02 -0.04 2.02 1.71 3nrzC1 GLN 957 HG2 0.16 0.16 -0.18 -0.04 2.40 2.50 3nrzC1 GLN 957 HG3 0.06 0.02 0.08 -0.04 2.39 2.51 3nrzC1 GLN 957 HE21 0.02 0.31 -0.05 -0.04 6.97 7.22 3nrzC1 GLN 957 HE22 0.16 0.07 -0.07 -0.04 7.69 7.80 3nrzC1 ARG 958 H -0.04 0.16 0.11 -0.55 8.46 8.13 3nrzC1 ARG 958 HA -0.14 0.27 0.46 -0.75 4.34 4.17 3nrzC1 ARG 958 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 3nrzC1 ARG 958 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.78 3nrzC1 ARG 958 HG2 -0.04 -0.13 -0.35 -0.04 1.67 1.11 3nrzC1 ARG 958 HG3 -0.07 0.23 -0.12 -0.04 1.67 1.66 3nrzC1 ARG 958 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 3nrzC1 ARG 958 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.07 3nrzC1 LEU 959 H -0.23 0.79 0.15 -0.55 8.37 8.54 3nrzC1 LEU 959 HA -0.02 0.11 0.67 -0.75 4.35 4.36 3nrzC1 LEU 959 HB2 -0.41 0.02 0.18 -0.04 1.64 1.39 3nrzC1 LEU 959 HB3 -0.16 -0.10 -0.04 -0.04 1.64 1.30 3nrzC1 LEU 959 HG -0.62 0.13 -0.13 -0.04 1.64 0.99 3nrzC1 LEU 959 HD13 -1.36 -0.00 -0.17 -0.04 0.93 -0.64 3nrzC1 LEU 959 HD23 -0.66 -0.01 -0.16 -0.04 0.89 0.01 3nrzC1 GLU 960 H 0.11 0.37 0.05 -0.55 8.60 8.58 3nrzC1 GLU 960 HA 0.03 0.05 0.72 -0.75 4.29 4.33 3nrzC1 GLU 960 HB2 0.07 0.03 0.14 -0.04 2.09 2.29 3nrzC1 GLU 960 HB3 0.04 0.01 0.02 -0.04 1.99 2.01 3nrzC1 GLU 960 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 3nrzC1 GLU 960 HG3 0.04 0.10 -0.06 -0.04 2.34 2.38 3nrzC1 GLY 961 H 0.06 0.13 0.17 -0.55 8.43 8.23 3nrzC1 GLY 961 HA2 0.05 0.05 0.28 -0.51 4.01 3.89 3nrzC1 GLY 961 HA3 0.09 0.13 0.56 -0.51 4.01 4.28 3nrzC1 PHE 962 H 0.12 0.08 -0.03 -0.55 8.34 7.96 3nrzC1 PHE 962 HA -0.50 0.07 0.33 -0.75 4.62 3.76 3nrzC1 PHE 962 HB2 -0.17 0.09 -0.08 -0.04 3.15 2.94 3nrzC1 PHE 962 HB3 -0.17 -0.04 0.08 -0.04 3.06 2.88 3nrzC1 PHE 962 HD2 -0.24 -0.02 -0.14 -0.04 7.28 6.84 3nrzC1 PHE 962 HE2 -0.13 0.12 -0.09 -0.04 7.38 7.23 3nrzC1 PHE 962 HZ -0.11 0.09 -0.00 -0.04 7.32 7.25 3nrzC1 SER 963 H -1.18 0.20 0.17 -0.55 8.46 7.11 3nrzC1 SER 963 HA -0.21 0.20 0.53 -0.75 4.49 4.26 3nrzC1 SER 963 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.90 3nrzC1 SER 963 HB3 -0.04 0.15 -0.03 -0.04 3.93 3.97 3nrzC1 VAL 964 H -1.46 0.10 -0.22 -0.55 8.24 6.10 3nrzC1 VAL 964 HA -0.21 -0.00 0.34 -0.75 4.13 3.51 3nrzC1 VAL 964 HB -0.95 0.12 0.02 -0.04 2.12 1.27 3nrzC1 VAL 964 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.76 3nrzC1 VAL 964 HG23 -0.51 -0.01 0.01 -0.04 0.95 0.39 3nrzC1 PRO 965 HA 0.37 0.08 0.36 -0.51 4.44 4.74 3nrzC1 PRO 965 HB2 0.10 -0.00 -0.00 -0.04 2.28 2.34 3nrzC1 PRO 965 HB3 0.27 0.08 0.04 -0.04 2.02 2.36 3nrzC1 PRO 965 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 3nrzC1 PRO 965 HG3 -0.09 0.16 0.03 -0.04 2.03 2.09 3nrzC1 PRO 965 HD2 -0.28 0.20 -0.20 -0.04 3.68 3.37 3nrzC1 PRO 965 HD3 -0.56 0.06 -0.05 -0.04 3.65 3.06 3nrzC1 ARG 966 H 0.02 0.19 -0.28 -0.55 8.46 7.82 3nrzC1 ARG 966 HA 0.10 0.06 0.51 -0.75 4.34 4.25 3nrzC1 ARG 966 HB2 0.00 0.09 0.12 -0.04 1.90 2.07 3nrzC1 ARG 966 HB3 0.03 -0.01 -0.10 -0.04 1.80 1.68 3nrzC1 ARG 966 HG2 0.05 -0.01 0.02 -0.04 1.67 1.69 3nrzC1 ARG 966 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 3nrzC1 ARG 966 HD2 0.02 0.02 -0.01 -0.04 3.22 3.22 3nrzC1 ARG 966 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3nrzC1 CYS 967 H 0.03 0.54 -0.03 -0.55 8.50 8.50 3nrzC1 CYS 967 HA 0.05 -0.01 0.43 -0.75 4.58 4.30 3nrzC1 CYS 967 HB2 0.09 0.10 0.03 -0.04 2.97 3.16 3nrzC1 CYS 967 HB3 0.09 0.00 -0.07 -0.04 2.97 2.95 3nrzC1 TRP 968 H 0.33 0.73 -0.21 -0.55 7.97 8.27 3nrzC1 TRP 968 HA 0.01 -0.02 0.32 -0.75 4.62 4.18 3nrzC1 TRP 968 HB2 0.14 0.07 0.02 -0.04 3.23 3.42 3nrzC1 TRP 968 HB3 0.22 0.15 0.15 -0.04 3.23 3.70 3nrzC1 TRP 968 HD1 -0.19 0.02 -0.12 -0.04 7.22 6.89 3nrzC1 TRP 968 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 3nrzC1 TRP 968 HE3 0.05 -0.04 -0.12 -0.04 7.59 7.44 3nrzC1 TRP 968 HZ2 0.02 0.03 0.07 -0.04 7.44 7.52 3nrzC1 TRP 968 HZ3 0.03 -0.05 -0.30 -0.04 7.13 6.77 3nrzC1 TRP 968 HH2 0.00 0.13 -0.05 -0.04 7.19 7.24 3nrzC1 ASP 969 H 0.27 0.56 -0.08 -0.55 8.40 8.61 3nrzC1 ASP 969 HA -0.04 -0.00 0.32 -0.75 4.63 4.15 3nrzC1 ASP 969 HB2 0.10 0.08 0.16 -0.04 2.71 3.01 3nrzC1 ASP 969 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 3nrzC1 GLU 970 H 0.04 0.60 -0.15 -0.55 8.60 8.54 3nrzC1 GLU 970 HA -0.01 0.02 0.47 -0.75 4.29 4.02 3nrzC1 GLU 970 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 3nrzC1 GLU 970 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 3nrzC1 GLU 970 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.06 3nrzC1 GLU 970 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3nrzC1 CYS 971 H -0.05 0.63 -0.23 -0.55 8.50 8.29 3nrzC1 CYS 971 HA -0.08 0.00 0.35 -0.75 4.58 4.10 3nrzC1 CYS 971 HB2 -0.06 0.07 0.05 -0.04 2.97 2.99 3nrzC1 CYS 971 HB3 -0.23 0.06 0.04 -0.04 2.97 2.80 3nrzC1 LEU 972 H -0.30 0.75 -0.05 -0.55 8.37 8.22 3nrzC1 LEU 972 HA -0.34 -0.06 0.36 -0.75 4.35 3.56 3nrzC1 LEU 972 HB2 -0.23 0.15 0.13 -0.04 1.64 1.65 3nrzC1 LEU 972 HB3 -0.20 -0.08 -0.02 -0.04 1.64 1.30 3nrzC1 LEU 972 HG -1.01 0.12 -0.01 -0.04 1.64 0.70 3nrzC1 LEU 972 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 3nrzC1 LEU 972 HD23 -1.02 -0.03 -0.03 -0.04 0.89 -0.23 3nrzC1 LYS 973 H -0.08 0.47 -0.33 -0.55 8.42 7.92 3nrzC1 LYS 973 HA -0.00 -0.01 0.43 -0.75 4.32 3.98 3nrzC1 LYS 973 HB2 -0.02 0.05 0.11 -0.04 1.87 1.98 3nrzC1 LYS 973 HB3 -0.02 0.08 0.17 -0.04 1.79 1.98 3nrzC1 LYS 973 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 3nrzC1 LYS 973 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3nrzC1 LYS 973 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3nrzC1 LYS 973 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 3nrzC1 LYS 973 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 3nrzC1 LYS 973 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3nrzC1 SER 974 H -0.05 0.65 0.02 -0.55 8.46 8.54 3nrzC1 SER 974 HA -0.02 0.05 0.31 -0.75 4.49 4.08 3nrzC1 SER 974 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.88 3nrzC1 SER 974 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 3nrzC1 SER 975 H -0.06 0.56 -0.23 -0.55 8.46 8.19 3nrzC1 SER 975 HA -0.03 0.10 0.54 -0.75 4.49 4.35 3nrzC1 SER 975 HB2 -0.03 -0.05 0.02 -0.04 3.95 3.84 3nrzC1 SER 975 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 3nrzC1 GLN 976 H -0.03 0.32 -0.60 -0.55 8.47 7.62 3nrzC1 GLN 976 HA 0.01 0.07 0.32 -0.75 4.36 4.01 3nrzC1 GLN 976 HB2 -0.02 0.13 0.03 -0.04 2.15 2.25 3nrzC1 GLN 976 HB3 -0.00 -0.15 0.16 -0.04 2.02 1.99 3nrzC1 GLN 976 HG2 -0.00 0.09 0.03 -0.04 2.40 2.48 3nrzC1 GLN 976 HG3 -0.01 0.12 -0.29 -0.04 2.39 2.17 3nrzC1 GLN 976 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 3nrzC1 GLN 976 HE22 0.00 -0.04 0.01 -0.04 7.69 7.63 3nrzC1 TYR 977 H -0.01 0.49 -0.02 -0.55 8.29 8.20 3nrzC1 TYR 977 HA -0.17 0.11 0.09 -0.75 4.56 3.83 3nrzC1 TYR 977 HB2 -0.33 0.05 0.01 -0.04 3.06 2.75 3nrzC1 TYR 977 HB3 -0.57 -0.03 0.13 -0.04 2.98 2.47 3nrzC1 TYR 977 HD2 -0.76 0.01 -0.15 -0.04 7.15 6.21 3nrzC1 TYR 977 HE2 -0.18 -0.02 -0.16 -0.04 6.85 6.45 3nrzC1 TYR 978 H -0.04 0.15 -0.09 -0.55 8.29 7.76 3nrzC1 TYR 978 HA -0.12 0.07 0.30 -0.75 4.56 4.06 3nrzC1 TYR 978 HB2 -0.00 0.01 0.05 -0.04 3.06 3.07 3nrzC1 TYR 978 HB3 -0.01 0.05 0.02 -0.04 2.98 3.00 3nrzC1 TYR 978 HD2 0.05 0.02 -0.00 -0.04 7.15 7.18 3nrzC1 TYR 978 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3nrzC1 ALA 979 H 0.05 0.12 -0.21 -0.55 8.40 7.81 3nrzC1 ALA 979 HA 0.01 0.05 0.49 -0.75 4.34 4.13 3nrzC1 ALA 979 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 3nrzC1 ARG 980 H -0.09 0.62 -0.05 -0.55 8.46 8.39 3nrzC1 ARG 980 HA -0.07 0.01 0.44 -0.75 4.34 3.97 3nrzC1 ARG 980 HB2 -0.15 0.11 0.03 -0.04 1.90 1.85 3nrzC1 ARG 980 HB3 -0.11 -0.06 -0.02 -0.04 1.80 1.56 3nrzC1 ARG 980 HG2 -0.05 -0.08 -0.01 -0.04 1.67 1.49 3nrzC1 ARG 980 HG3 -0.05 0.17 0.03 -0.04 1.67 1.78 3nrzC1 ARG 980 HD2 -0.06 -0.08 -0.05 -0.04 3.22 2.99 3nrzC1 ARG 980 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3nrzC1 LYS 981 H -0.26 0.55 -0.20 -0.55 8.42 7.96 3nrzC1 LYS 981 HA -0.22 0.01 0.48 -0.75 4.32 3.84 3nrzC1 LYS 981 HB2 -0.66 0.05 0.08 -0.04 1.87 1.29 3nrzC1 LYS 981 HB3 -0.17 0.13 0.15 -0.04 1.79 1.86 3nrzC1 LYS 981 HG2 -0.08 0.01 -0.08 -0.04 1.46 1.26 3nrzC1 LYS 981 HG3 -0.19 -0.01 0.06 -0.04 1.46 1.27 3nrzC1 LYS 981 HD2 -0.22 -0.06 -0.02 -0.04 1.69 1.35 3nrzC1 LYS 981 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 3nrzC1 LYS 981 HE2 0.04 0.06 0.00 -0.04 2.99 3.05 3nrzC1 LYS 981 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 3nrzC1 SER 982 H -0.06 0.45 -0.10 -0.55 8.46 8.20 3nrzC1 SER 982 HA -0.02 0.03 0.55 -0.75 4.49 4.30 3nrzC1 SER 982 HB2 -0.01 0.17 0.17 -0.04 3.95 4.24 3nrzC1 SER 982 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 3nrzC1 GLU 983 H -0.04 0.34 -0.26 -0.55 8.60 8.10 3nrzC1 GLU 983 HA 0.01 0.03 0.51 -0.75 4.29 4.09 3nrzC1 GLU 983 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 3nrzC1 GLU 983 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.92 3nrzC1 GLU 983 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 3nrzC1 GLU 983 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3nrzC1 VAL 984 H -0.05 0.56 -0.10 -0.55 8.24 8.11 3nrzC1 VAL 984 HA 0.00 -0.00 0.52 -0.75 4.13 3.89 3nrzC1 VAL 984 HB -0.06 0.12 0.16 -0.04 2.12 2.30 3nrzC1 VAL 984 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.62 3nrzC1 VAL 984 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 3nrzC1 ASP 985 H -0.01 0.45 -0.15 -0.55 8.40 8.15 3nrzC1 ASP 985 HA 0.02 0.06 0.46 -0.75 4.63 4.42 3nrzC1 ASP 985 HB2 -0.00 0.07 0.19 -0.04 2.71 2.93 3nrzC1 ASP 985 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 3nrzC1 LYS 986 H 0.02 0.52 -0.10 -0.55 8.42 8.31 3nrzC1 LYS 986 HA 0.00 0.01 0.44 -0.75 4.32 4.02 3nrzC1 LYS 986 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 3nrzC1 LYS 986 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 3nrzC1 LYS 986 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.37 3nrzC1 LYS 986 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 3nrzC1 LYS 986 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3nrzC1 LYS 986 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3nrzC1 LYS 986 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3nrzC1 LYS 986 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3nrzC1 PHE 987 H 0.17 0.54 -0.19 -0.55 8.34 8.30 3nrzC1 PHE 987 HA -0.02 -0.01 0.49 -0.75 4.62 4.33 3nrzC1 PHE 987 HB2 -0.02 0.02 0.13 -0.04 3.15 3.25 3nrzC1 PHE 987 HB3 -0.02 0.11 0.19 -0.04 3.06 3.30 3nrzC1 PHE 987 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.09 3nrzC1 PHE 987 HE2 0.01 -0.02 -0.30 -0.04 7.38 7.02 3nrzC1 PHE 987 HZ 0.02 -0.05 -0.13 -0.04 7.32 7.12 3nrzC1 ASN 988 H 0.14 0.52 -0.08 -0.55 8.53 8.57 3nrzC1 ASN 988 HA 0.06 0.08 0.55 -0.75 4.76 4.70 3nrzC1 ASN 988 HB2 0.04 0.06 0.23 -0.04 2.88 3.17 3nrzC1 ASN 988 HB3 0.01 0.02 0.14 -0.04 2.79 2.93 3nrzC1 ASN 988 HD21 0.04 0.38 0.18 -0.04 7.03 7.60 3nrzC1 ASN 988 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 3nrzC1 LYS 989 H -0.02 0.43 -0.14 -0.55 8.42 8.14 3nrzC1 LYS 989 HA -0.06 0.06 0.52 -0.75 4.32 4.08 3nrzC1 LYS 989 HB2 -0.03 0.09 0.18 -0.04 1.87 2.07 3nrzC1 LYS 989 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.64 3nrzC1 LYS 989 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 3nrzC1 LYS 989 HG3 -0.02 0.07 0.04 -0.04 1.46 1.52 3nrzC1 LYS 989 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3nrzC1 LYS 989 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.56 3nrzC1 LYS 989 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3nrzC1 LYS 989 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 3nrzC1 GLU 990 H -0.13 0.33 -0.25 -0.55 8.60 8.00 3nrzC1 GLU 990 HA -0.11 0.08 0.58 -0.75 4.29 4.08 3nrzC1 GLU 990 HB2 -0.20 0.06 0.11 -0.04 2.09 2.02 3nrzC1 GLU 990 HB3 -0.13 -0.11 0.12 -0.04 1.99 1.83 3nrzC1 GLU 990 HG2 -0.06 -0.06 -0.01 -0.04 2.34 2.17 3nrzC1 GLU 990 HG3 -0.07 0.10 0.01 -0.04 2.34 2.34 3nrzC1 ASN 991 H -0.23 0.39 -0.17 -0.55 8.53 7.98 3nrzC1 ASN 991 HA -0.18 0.04 1.07 -0.75 4.76 4.93 3nrzC1 ASN 991 HB2 -0.47 0.20 0.12 -0.04 2.88 2.69 3nrzC1 ASN 991 HB3 -0.17 -0.22 0.05 -0.04 2.79 2.41 3nrzC1 ASN 991 HD21 -0.99 -0.10 -0.07 -0.04 7.03 5.83 3nrzC1 ASN 991 HD22 -1.26 0.52 0.08 -0.04 7.74 7.04 3nrzC1 CYS 992 H -0.10 -0.02 0.22 -0.55 8.50 8.06 3nrzC1 CYS 992 HA -0.33 0.30 0.66 -0.75 4.58 4.46 3nrzC1 CYS 992 HB2 -0.21 0.04 0.06 -0.04 2.97 2.82 3nrzC1 CYS 992 HB3 -0.37 -0.11 0.12 -0.04 2.97 2.57 3nrzC1 TRP 993 H 0.11 -0.03 0.15 -0.55 7.97 7.66 3nrzC1 TRP 993 HA 0.13 0.26 0.74 -0.75 4.62 5.00 3nrzC1 TRP 993 HB2 0.04 -0.01 0.07 -0.04 3.23 3.29 3nrzC1 TRP 993 HB3 0.04 -0.08 0.14 -0.04 3.23 3.28 3nrzC1 TRP 993 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 3nrzC1 TRP 993 HE1 0.08 0.02 -0.02 -0.04 10.20 10.24 3nrzC1 TRP 993 HE3 0.08 -0.04 -0.03 -0.04 7.59 7.56 3nrzC1 TRP 993 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 3nrzC1 TRP 993 HZ3 -0.11 0.02 -0.03 -0.04 7.13 6.97 3nrzC1 TRP 993 HH2 -0.32 -0.11 0.01 -0.04 7.19 6.73 3nrzC1 LYS 994 H 0.13 0.14 -0.06 -0.55 8.42 8.08 3nrzC1 LYS 994 HA 0.18 0.18 0.78 -0.75 4.32 4.71 3nrzC1 LYS 994 HB2 0.23 -0.05 0.03 -0.04 1.87 2.04 3nrzC1 LYS 994 HB3 0.31 0.06 0.02 -0.04 1.79 2.14 3nrzC1 LYS 994 HG2 0.15 0.04 0.11 -0.04 1.46 1.71 3nrzC1 LYS 994 HG3 0.18 -0.11 -0.23 -0.04 1.46 1.26 3nrzC1 LYS 994 HD2 0.15 -0.03 -0.05 -0.04 1.69 1.73 3nrzC1 LYS 994 HD3 0.24 0.03 -0.06 -0.04 1.68 1.85 3nrzC1 LYS 994 HE2 0.09 0.00 -0.06 -0.04 2.99 2.98 3nrzC1 LYS 994 HE3 0.09 0.01 -0.09 -0.04 2.99 2.96 3nrzC1 LYS 995 H 0.15 0.43 0.27 -0.55 8.42 8.72 3nrzC1 LYS 995 HA 0.30 0.21 0.81 -0.75 4.32 4.88 3nrzC1 LYS 995 HB2 0.07 -0.08 -0.04 -0.04 1.87 1.77 3nrzC1 LYS 995 HB3 0.07 0.08 0.09 -0.04 1.79 1.98 3nrzC1 LYS 995 HG2 0.06 -0.14 -0.61 -0.04 1.46 0.72 3nrzC1 LYS 995 HG3 0.02 0.00 -0.21 -0.04 1.46 1.23 3nrzC1 LYS 995 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 3nrzC1 LYS 995 HD3 0.06 0.10 0.16 -0.04 1.68 1.95 3nrzC1 LYS 995 HE2 -0.11 -0.01 -0.09 -0.04 2.99 2.74 3nrzC1 LYS 995 HE3 -0.11 -0.07 -0.10 -0.04 2.99 2.67 3nrzC1 ARG 996 H 0.13 0.23 0.21 -0.55 8.46 8.48 3nrzC1 ARG 996 HA -0.11 0.27 1.20 -0.75 4.34 4.95 3nrzC1 ARG 996 HB2 -0.18 0.01 0.16 -0.04 1.90 1.85 3nrzC1 ARG 996 HB3 -0.17 -0.00 0.12 -0.04 1.80 1.70 3nrzC1 ARG 996 HG2 -0.35 0.16 0.13 -0.04 1.67 1.57 3nrzC1 ARG 996 HG3 -0.89 -0.08 -0.16 -0.04 1.67 0.50 3nrzC1 ARG 996 HD2 -0.85 0.01 -0.01 -0.04 3.22 2.32 3nrzC1 ARG 996 HD3 -0.36 -0.02 -0.04 -0.04 3.22 2.77 3nrzC1 GLY 997 H -0.06 0.47 0.40 -0.55 8.43 8.70 3nrzC1 GLY 997 HA2 -0.01 0.15 0.72 -0.51 4.01 4.35 3nrzC1 GLY 997 HA3 -0.01 0.21 0.41 -0.51 4.01 4.11 3nrzC1 LEU 998 H 0.00 0.30 0.25 -0.55 8.37 8.38 3nrzC1 LEU 998 HA -0.00 0.36 1.09 -0.75 4.35 5.04 3nrzC1 LEU 998 HB2 -0.08 0.03 -0.16 -0.04 1.64 1.38 3nrzC1 LEU 998 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 3nrzC1 LEU 998 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 3nrzC1 LEU 998 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 3nrzC1 LEU 998 HD23 -0.46 -0.01 -0.18 -0.04 0.89 0.20 3nrzC1 CYS 999 H 0.07 0.58 0.39 -0.55 8.50 8.99 3nrzC1 CYS 999 HA 0.15 0.10 0.83 -0.75 4.58 4.91 3nrzC1 CYS 999 HB2 0.11 0.06 -0.48 -0.04 2.97 2.62 3nrzC1 CYS 999 HB3 0.11 0.04 -0.04 -0.04 2.97 3.04 3nrzC1 ILE 1000 H 0.02 0.22 0.18 -0.55 8.25 8.11 3nrzC1 ILE 1000 HA -0.08 0.34 1.11 -0.75 4.18 4.80 3nrzC1 ILE 1000 HB -0.48 -0.02 -0.07 -0.04 1.89 1.27 3nrzC1 ILE 1000 HG12 -0.81 -0.00 -0.23 -0.04 1.49 0.40 3nrzC1 ILE 1000 HG13 -0.33 0.09 -0.20 -0.04 1.21 0.72 3nrzC1 ILE 1000 HG23 -0.78 -0.01 0.02 -0.04 0.93 0.13 3nrzC1 ILE 1000 HD13 -0.90 -0.01 -0.15 -0.04 0.88 -0.22 3nrzC1 ILE 1001 H 0.04 0.65 0.36 -0.55 8.25 8.75 3nrzC1 ILE 1001 HA 0.25 0.22 0.93 -0.75 4.18 4.82 3nrzC1 ILE 1001 HB 0.05 -0.07 0.05 -0.04 1.89 1.88 3nrzC1 ILE 1001 HG12 0.06 -0.13 -0.46 -0.04 1.49 0.93 3nrzC1 ILE 1001 HG13 0.06 -0.03 -0.23 -0.04 1.21 0.96 3nrzC1 ILE 1001 HG23 0.11 0.06 -0.08 -0.04 0.93 0.98 3nrzC1 ILE 1001 HD13 -0.13 0.04 -0.09 -0.04 0.88 0.67 3nrzC1 PRO 1002 HA 0.26 0.20 0.95 -0.51 4.44 5.34 3nrzC1 PRO 1002 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 3nrzC1 PRO 1002 HB3 0.24 0.00 0.05 -0.04 2.02 2.27 3nrzC1 PRO 1002 HG2 -0.10 -0.03 -0.04 -0.04 2.03 1.82 3nrzC1 PRO 1002 HG3 -0.10 0.09 -0.00 -0.04 2.03 1.98 3nrzC1 PRO 1002 HD2 0.21 0.11 0.23 -0.04 3.68 4.19 3nrzC1 PRO 1002 HD3 0.44 0.18 0.16 -0.04 3.65 4.39 3nrzC1 THR 1003 H 0.18 0.54 0.38 -0.55 8.28 8.83 3nrzC1 THR 1003 HA 0.16 0.10 0.50 -0.75 4.39 4.40 3nrzC1 THR 1003 HB 0.45 0.08 -0.30 -0.04 4.32 4.50 3nrzC1 THR 1003 HG23 0.22 0.00 -0.23 -0.04 1.22 1.16 3nrzC1 LYS 1004 H 0.15 0.29 0.11 -0.55 8.42 8.41 3nrzC1 LYS 1004 HA 0.15 0.30 0.71 -0.75 4.32 4.72 3nrzC1 LYS 1004 HB2 0.23 -0.02 0.02 -0.04 1.87 2.06 3nrzC1 LYS 1004 HB3 0.29 -0.03 -0.16 -0.04 1.79 1.84 3nrzC1 LYS 1004 HG2 0.10 0.06 -0.11 -0.04 1.46 1.47 3nrzC1 LYS 1004 HG3 0.08 -0.07 -0.41 -0.04 1.46 1.02 3nrzC1 LYS 1004 HD2 -0.20 -0.08 -0.14 -0.04 1.69 1.23 3nrzC1 LYS 1004 HD3 0.16 0.04 -0.10 -0.04 1.68 1.74 3nrzC1 LYS 1004 HE2 -0.69 -0.08 -0.13 -0.04 2.99 2.05 3nrzC1 LYS 1004 HE3 -0.43 -0.02 -0.10 -0.04 2.99 2.40 3nrzC1 PHE 1005 H 0.12 0.54 0.22 -0.55 8.34 8.67 3nrzC1 PHE 1005 HA 0.21 0.18 0.92 -0.75 4.62 5.18 3nrzC1 PHE 1005 HB2 0.01 0.05 -0.21 -0.04 3.15 2.96 3nrzC1 PHE 1005 HB3 -0.05 -0.07 0.06 -0.04 3.06 2.96 3nrzC1 PHE 1005 HD2 -0.14 0.01 -0.21 -0.04 7.28 6.90 3nrzC1 PHE 1005 HE2 -0.14 -0.02 -0.03 -0.04 7.38 7.15 3nrzC1 PHE 1005 HZ -0.05 -0.09 -0.05 -0.04 7.32 7.09 3nrzC1 GLY 1006 H -0.08 0.20 0.09 -0.55 8.43 8.09 3nrzC1 GLY 1006 HA2 -1.17 0.10 0.56 -0.51 4.01 2.99 3nrzC1 GLY 1006 HA3 -2.41 0.06 0.25 -0.51 4.01 1.41 3nrzC1 ILE 1007 H -0.74 0.72 0.39 -0.55 8.25 8.08 3nrzC1 ILE 1007 HA -0.23 0.13 0.88 -0.75 4.18 4.21 3nrzC1 ILE 1007 HB -1.16 0.02 0.11 -0.04 1.89 0.82 3nrzC1 ILE 1007 HG12 -0.38 0.09 -0.06 -0.04 1.49 1.10 3nrzC1 ILE 1007 HG13 -0.36 -0.08 -0.10 -0.04 1.21 0.63 3nrzC1 ILE 1007 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.41 3nrzC1 ILE 1007 HD13 0.05 0.01 -0.24 -0.04 0.88 0.66 3nrzC1 SER 1008 H -0.13 0.20 0.16 -0.55 8.46 8.15 3nrzC1 SER 1008 HA -0.10 -0.07 0.32 -0.75 4.49 3.89 3nrzC1 SER 1008 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 3nrzC1 SER 1008 HB3 -0.03 0.19 -0.00 -0.04 3.93 4.05 3nrzC1 PHE 1009 H 0.08 0.12 0.07 -0.55 8.34 8.06 3nrzC1 PHE 1009 HA -0.09 -0.03 0.62 -0.75 4.62 4.36 3nrzC1 PHE 1009 HB2 -0.12 0.13 0.02 -0.04 3.15 3.14 3nrzC1 PHE 1009 HB3 -0.13 -0.12 0.00 -0.04 3.06 2.77 3nrzC1 PHE 1009 HD2 -0.13 -0.01 -0.07 -0.04 7.28 7.03 3nrzC1 PHE 1009 HE2 -0.08 -0.03 -0.04 -0.04 7.38 7.18 3nrzC1 PHE 1009 HZ -0.02 0.26 0.00 -0.04 7.32 7.53 3nrzC1 THR 1010 H 0.11 0.06 0.15 -0.55 8.28 8.05 3nrzC1 THR 1010 HA -0.04 0.23 0.44 -0.75 4.39 4.28 3nrzC1 THR 1010 HB 0.27 0.04 0.06 -0.04 4.32 4.64 3nrzC1 THR 1010 HG23 0.29 0.02 0.03 -0.04 1.22 1.51 3nrzC1 VAL 1011 H 0.06 -0.06 -0.33 -0.55 8.24 7.36 3nrzC1 VAL 1011 HA -0.05 0.24 0.70 -0.75 4.13 4.27 3nrzC1 VAL 1011 HB -0.31 -0.10 0.11 -0.04 2.12 1.78 3nrzC1 VAL 1011 HG13 -0.85 -0.02 -0.07 -0.04 0.97 -0.01 3nrzC1 VAL 1011 HG23 0.02 0.00 -0.04 -0.04 0.95 0.90 3nrzC1 PRO 1012 HA -0.05 0.12 0.21 -0.51 4.44 4.21 3nrzC1 PRO 1012 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 3nrzC1 PRO 1012 HB3 -0.01 0.10 -0.05 -0.04 2.02 2.02 3nrzC1 PRO 1012 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 3nrzC1 PRO 1012 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 3nrzC1 PRO 1012 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 3nrzC1 PRO 1012 HD3 0.02 0.35 0.31 -0.04 3.65 4.30 3nrzC1 PHE 1013 H -0.11 0.09 -0.22 -0.55 8.34 7.55 3nrzC1 PHE 1013 HA -0.04 0.16 0.26 -0.75 4.62 4.25 3nrzC1 PHE 1013 HB2 -0.03 0.05 0.07 -0.04 3.15 3.20 3nrzC1 PHE 1013 HB3 -0.02 0.02 0.05 -0.04 3.06 3.07 3nrzC1 PHE 1013 HD2 -0.04 0.04 -0.22 -0.04 7.28 7.02 3nrzC1 PHE 1013 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.24 3nrzC1 PHE 1013 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 3nrzC1 LEU 1014 H -0.48 0.33 -0.35 -0.55 8.37 7.32 3nrzC1 LEU 1014 HA -0.21 0.12 0.59 -0.75 4.35 4.09 3nrzC1 LEU 1014 HB2 -0.84 0.09 0.08 -0.04 1.64 0.92 3nrzC1 LEU 1014 HB3 -1.57 -0.08 0.15 -0.04 1.64 0.10 3nrzC1 LEU 1014 HG -0.84 -0.00 -0.00 -0.04 1.64 0.75 3nrzC1 LEU 1014 HD13 -0.49 -0.04 0.03 -0.04 0.93 0.39 3nrzC1 LEU 1014 HD23 -0.17 0.01 0.01 -0.04 0.89 0.70 3nrzC1 ASN 1015 H -0.09 0.54 -0.24 -0.55 8.53 8.19 3nrzC1 ASN 1015 HA 0.07 -0.03 0.66 -0.75 4.76 4.70 3nrzC1 ASN 1015 HB2 -0.06 0.27 0.26 -0.04 2.88 3.31 3nrzC1 ASN 1015 HB3 -0.08 -0.11 0.22 -0.04 2.79 2.78 3nrzC1 ASN 1015 HD21 0.07 0.25 -0.03 -0.04 7.03 7.28 3nrzC1 ASN 1015 HD22 -0.02 0.19 0.08 -0.04 7.74 7.95 3nrzC1 GLN 1016 H -0.11 0.60 0.06 -0.55 8.47 8.47 3nrzC1 GLN 1016 HA -0.37 0.28 0.91 -0.75 4.36 4.43 3nrzC1 GLN 1016 HB2 -0.15 -0.01 0.09 -0.04 2.15 2.03 3nrzC1 GLN 1016 HB3 -0.04 0.06 -0.11 -0.04 2.02 1.90 3nrzC1 GLN 1016 HG2 0.00 0.07 -0.06 -0.04 2.40 2.37 3nrzC1 GLN 1016 HG3 0.01 -0.10 -0.04 -0.04 2.39 2.22 3nrzC1 GLN 1016 HE21 0.10 -0.10 0.00 -0.04 6.97 6.94 3nrzC1 GLN 1016 HE22 0.16 0.63 0.14 -0.04 7.69 8.58 3nrzC1 ALA 1017 H -0.72 0.60 0.38 -0.55 8.40 8.11 3nrzC1 ALA 1017 HA -0.10 0.06 0.82 -0.75 4.34 4.36 3nrzC1 ALA 1017 HB3 -0.46 -0.00 -0.18 -0.04 1.41 0.73 3nrzC1 GLY 1018 H 0.26 0.09 0.25 -0.55 8.43 8.48 3nrzC1 GLY 1018 HA2 0.22 0.38 1.14 -0.51 4.01 5.23 3nrzC1 GLY 1018 HA3 0.26 0.10 0.38 -0.51 4.01 4.23 3nrzC1 ALA 1019 H 0.16 0.72 0.45 -0.55 8.40 9.19 3nrzC1 ALA 1019 HA 0.13 0.12 0.80 -0.75 4.34 4.64 3nrzC1 ALA 1019 HB3 0.12 0.01 -0.08 -0.04 1.41 1.42 3nrzC1 LEU 1020 H 0.01 0.66 0.36 -0.55 8.37 8.85 3nrzC1 LEU 1020 HA -0.02 0.27 0.92 -0.75 4.35 4.77 3nrzC1 LEU 1020 HB2 0.00 0.10 -0.03 -0.04 1.64 1.67 3nrzC1 LEU 1020 HB3 -0.07 -0.14 0.11 -0.04 1.64 1.49 3nrzC1 LEU 1020 HG -0.41 -0.02 -0.24 -0.04 1.64 0.94 3nrzC1 LEU 1020 HD13 0.06 0.04 -0.08 -0.04 0.93 0.91 3nrzC1 LEU 1020 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 3nrzC1 ILE 1021 H -0.08 0.75 0.36 -0.55 8.25 8.73 3nrzC1 ILE 1021 HA -0.14 0.23 1.21 -0.75 4.18 4.72 3nrzC1 ILE 1021 HB 0.00 0.01 0.06 -0.04 1.89 1.92 3nrzC1 ILE 1021 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 3nrzC1 ILE 1021 HG13 0.02 0.03 -0.10 -0.04 1.21 1.13 3nrzC1 ILE 1021 HG23 0.03 0.01 -0.19 -0.04 0.93 0.75 3nrzC1 ILE 1021 HD13 0.01 -0.06 -0.28 -0.04 0.88 0.51 3nrzC1 HIS 1022 H -0.15 0.63 0.41 -0.55 8.41 8.75 3nrzC1 HIS 1022 HA -0.12 0.28 1.11 -0.75 4.63 5.15 3nrzC1 HIS 1022 HB2 -0.37 -0.10 0.10 -0.04 3.26 2.84 3nrzC1 HIS 1022 HB3 -0.52 0.05 0.00 -0.04 3.20 2.69 3nrzC1 HIS 1022 HD2 0.07 -0.04 -0.06 -0.04 6.97 6.90 3nrzC1 HIS 1022 HE1 0.00 0.01 -0.10 -0.04 7.75 7.62 3nrzC1 VAL 1023 H -0.05 0.78 0.32 -0.55 8.24 8.74 3nrzC1 VAL 1023 HA 0.06 0.19 1.01 -0.75 4.13 4.63 3nrzC1 VAL 1023 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 3nrzC1 VAL 1023 HG13 0.10 0.05 -0.13 -0.04 0.97 0.94 3nrzC1 VAL 1023 HG23 0.20 0.00 -0.12 -0.04 0.95 0.99 3nrzC1 TYR 1024 H 0.12 0.69 0.18 -0.55 8.29 8.74 3nrzC1 TYR 1024 HA -0.03 0.15 0.65 -0.75 4.56 4.57 3nrzC1 TYR 1024 HB2 0.02 0.02 0.07 -0.04 3.06 3.14 3nrzC1 TYR 1024 HB3 -0.03 -0.11 0.12 -0.04 2.98 2.91 3nrzC1 TYR 1024 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 3nrzC1 TYR 1024 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 3nrzC1 THR 1025 H 0.03 0.15 0.15 -0.55 8.28 8.06 3nrzC1 THR 1025 HA -0.10 0.19 0.18 -0.75 4.39 3.90 3nrzC1 THR 1025 HB -0.23 0.04 0.13 -0.04 4.32 4.22 3nrzC1 THR 1025 HG23 -0.63 0.02 0.05 -0.04 1.22 0.62 3nrzC1 ASP 1026 H 0.04 0.01 -0.35 -0.55 8.40 7.55 3nrzC1 ASP 1026 HA -0.01 0.22 0.82 -0.75 4.63 4.90 3nrzC1 ASP 1026 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 3nrzC1 ASP 1026 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 3nrzC1 GLY 1027 H 0.04 0.50 -0.33 -0.55 8.43 8.10 3nrzC1 GLY 1027 HA2 0.09 0.08 0.24 -0.51 4.01 3.90 3nrzC1 GLY 1027 HA3 0.25 0.03 0.52 -0.51 4.01 4.30 3nrzC1 SER 1028 H 0.17 -0.10 -0.40 -0.55 8.46 7.58 3nrzC1 SER 1028 HA 0.18 0.24 0.57 -0.75 4.49 4.72 3nrzC1 SER 1028 HB2 0.11 0.10 0.05 -0.04 3.95 4.17 3nrzC1 SER 1028 HB3 0.09 -0.00 0.02 -0.04 3.93 3.99 3nrzC1 VAL 1029 H 0.16 0.71 0.41 -0.55 8.24 8.98 3nrzC1 VAL 1029 HA 0.18 0.25 1.08 -0.75 4.13 4.89 3nrzC1 VAL 1029 HB 0.09 -0.06 0.10 -0.04 2.12 2.21 3nrzC1 VAL 1029 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 3nrzC1 VAL 1029 HG23 0.25 0.04 -0.11 -0.04 0.95 1.08 3nrzC1 LEU 1030 H 0.13 0.67 0.37 -0.55 8.37 9.00 3nrzC1 LEU 1030 HA 0.17 0.24 1.11 -0.75 4.35 5.12 3nrzC1 LEU 1030 HB2 0.42 -0.01 -0.01 -0.04 1.64 2.00 3nrzC1 LEU 1030 HB3 0.29 -0.03 0.18 -0.04 1.64 2.03 3nrzC1 LEU 1030 HG 0.10 0.02 -0.21 -0.04 1.64 1.51 3nrzC1 LEU 1030 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 3nrzC1 LEU 1030 HD23 0.29 -0.01 -0.06 -0.04 0.89 1.07 3nrzC1 VAL 1031 H 0.02 0.68 0.42 -0.55 8.24 8.81 3nrzC1 VAL 1031 HA -0.04 0.23 1.10 -0.75 4.13 4.67 3nrzC1 VAL 1031 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 3nrzC1 VAL 1031 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 3nrzC1 VAL 1031 HG23 0.03 0.01 -0.13 -0.04 0.95 0.81 3nrzC1 SER 1032 H -0.06 0.78 0.43 -0.55 8.46 9.07 3nrzC1 SER 1032 HA -0.17 0.09 0.87 -0.75 4.49 4.54 3nrzC1 SER 1032 HB2 -0.07 0.01 0.07 -0.04 3.95 3.92 3nrzC1 SER 1032 HB3 -0.08 0.10 0.14 -0.04 3.93 4.05 3nrzC1 HIS 1033 H -0.45 0.27 0.24 -0.55 8.41 7.93 3nrzC1 HIS 1033 HA 0.01 0.28 0.80 -0.75 4.63 4.96 3nrzC1 HIS 1033 HB2 0.03 -0.02 0.25 -0.04 3.26 3.49 3nrzC1 HIS 1033 HB3 0.01 0.10 -0.05 -0.04 3.20 3.22 3nrzC1 HIS 1033 HD2 -0.05 0.08 -0.22 -0.04 6.97 6.73 3nrzC1 HIS 1033 HE1 -0.02 -0.15 -0.28 -0.04 7.75 7.26 3nrzC1 GLY 1034 H 0.10 0.40 0.31 -0.55 8.43 8.70 3nrzC1 GLY 1034 HA2 -0.06 0.12 0.40 -0.51 4.01 3.97 3nrzC1 GLY 1034 HA3 0.11 0.00 0.40 -0.51 4.01 4.01 3nrzC1 GLY 1035 H -0.48 -0.00 -0.31 -0.55 8.43 7.10 3nrzC1 GLY 1035 HA2 -0.25 0.05 0.42 -0.51 4.01 3.72 3nrzC1 GLY 1035 HA3 -0.32 -0.09 0.22 -0.51 4.01 3.32 3nrzC1 THR 1036 H -0.06 0.07 0.23 -0.55 8.28 7.97 3nrzC1 THR 1036 HA -0.09 0.31 0.94 -0.75 4.39 4.80 3nrzC1 THR 1036 HB -0.07 0.06 -0.05 -0.04 4.32 4.22 3nrzC1 THR 1036 HG23 -0.06 0.08 -0.03 -0.04 1.22 1.17 3nrzC1 GLU 1037 H -0.19 0.40 0.13 -0.55 8.60 8.38 3nrzC1 GLU 1037 HA -0.24 -0.12 0.76 -0.75 4.29 3.93 3nrzC1 GLU 1037 HB2 -0.90 -0.00 0.11 -0.04 2.09 1.26 3nrzC1 GLU 1037 HB3 -0.19 0.33 0.29 -0.04 1.99 2.38 3nrzC1 GLU 1037 HG2 0.01 0.19 0.03 -0.04 2.34 2.54 3nrzC1 GLU 1037 HG3 -0.00 0.01 -0.16 -0.04 2.34 2.14 3nrzC1 MET 1038 H -0.08 -0.05 0.27 -0.55 8.47 8.06 3nrzC1 MET 1038 HA -0.07 0.32 0.97 -0.75 4.52 4.99 3nrzC1 MET 1038 HB2 -0.21 -0.08 0.05 -0.04 2.15 1.87 3nrzC1 MET 1038 HB3 -0.13 0.11 -0.19 -0.04 2.03 1.79 3nrzC1 MET 1038 HG2 -0.10 -0.01 0.07 -0.04 2.63 2.55 3nrzC1 MET 1038 HG3 -0.17 0.02 -0.03 -0.04 2.56 2.34 3nrzC1 MET 1038 HE3 -0.05 0.09 0.01 -0.04 2.10 2.10 3nrzC1 GLY 1039 H 0.02 -0.07 0.10 -0.55 8.43 7.95 3nrzC1 GLY 1039 HA2 0.07 0.10 0.35 -0.51 4.01 4.02 3nrzC1 GLY 1039 HA3 0.02 0.34 0.88 -0.51 4.01 4.74 3nrzC1 GLN 1040 H -0.00 -0.11 0.03 -0.55 8.47 7.84 3nrzC1 GLN 1040 HA 0.06 0.31 0.44 -0.75 4.36 4.42 3nrzC1 GLN 1040 HB2 0.02 0.11 0.10 -0.04 2.15 2.34 3nrzC1 GLN 1040 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 3nrzC1 GLN 1040 HG2 -0.02 -0.02 -0.29 -0.04 2.40 2.04 3nrzC1 GLN 1040 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.33 3nrzC1 GLN 1040 HE21 -0.06 0.46 0.19 -0.04 6.97 7.52 3nrzC1 GLN 1040 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 3nrzC1 GLY 1041 H 0.06 -0.09 -0.26 -0.55 8.43 7.59 3nrzC1 GLY 1041 HA2 -0.33 -0.03 0.26 -0.51 4.01 3.41 3nrzC1 GLY 1041 HA3 -0.04 0.28 0.48 -0.51 4.01 4.23 3nrzC1 LEU 1042 H -0.10 -0.05 -0.08 -0.55 8.37 7.60 3nrzC1 LEU 1042 HA -0.03 0.14 0.30 -0.75 4.35 4.00 3nrzC1 LEU 1042 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.50 3nrzC1 LEU 1042 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.36 3nrzC1 LEU 1042 HG 0.04 0.10 -0.37 -0.04 1.64 1.37 3nrzC1 LEU 1042 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 3nrzC1 LEU 1042 HD23 0.02 0.01 -0.18 -0.04 0.89 0.69 3nrzC1 HIS 1043 H -0.20 0.00 -0.12 -0.55 8.41 7.55 3nrzC1 HIS 1043 HA 0.04 0.14 0.29 -0.75 4.63 4.35 3nrzC1 HIS 1043 HB2 -0.11 -0.10 0.04 -0.04 3.26 3.05 3nrzC1 HIS 1043 HB3 -0.08 0.16 -0.03 -0.04 3.20 3.21 3nrzC1 HIS 1043 HD2 -0.09 0.11 -0.01 -0.04 6.97 6.94 3nrzC1 HIS 1043 HE1 -0.30 0.27 -0.11 -0.04 7.75 7.56 3nrzC1 THR 1044 H -0.14 -0.09 -0.30 -0.55 8.28 7.20 3nrzC1 THR 1044 HA -0.05 0.13 0.45 -0.75 4.39 4.17 3nrzC1 THR 1044 HB -0.13 0.12 0.13 -0.04 4.32 4.39 3nrzC1 THR 1044 HG23 -0.04 0.07 -0.14 -0.04 1.22 1.08 3nrzC1 LYS 1045 H -0.04 0.51 -0.08 -0.55 8.42 8.25 3nrzC1 LYS 1045 HA -0.00 0.07 0.42 -0.75 4.32 4.05 3nrzC1 LYS 1045 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 3nrzC1 LYS 1045 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 3nrzC1 LYS 1045 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 3nrzC1 LYS 1045 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 3nrzC1 LYS 1045 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 3nrzC1 LYS 1045 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 3nrzC1 LYS 1045 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 3nrzC1 LYS 1045 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3nrzC1 MET 1046 H -0.00 0.46 -0.24 -0.55 8.47 8.15 3nrzC1 MET 1046 HA -0.01 0.03 0.38 -0.75 4.52 4.16 3nrzC1 MET 1046 HB2 0.03 0.07 0.05 -0.04 2.15 2.27 3nrzC1 MET 1046 HB3 -0.04 0.02 -0.07 -0.04 2.03 1.90 3nrzC1 MET 1046 HG2 -0.13 0.14 -0.09 -0.04 2.63 2.52 3nrzC1 MET 1046 HG3 -0.73 -0.06 -0.16 -0.04 2.56 1.56 3nrzC1 MET 1046 HE3 -0.07 0.10 -0.17 -0.04 2.10 1.92 3nrzC1 VAL 1047 H 0.01 0.53 -0.12 -0.55 8.24 8.10 3nrzC1 VAL 1047 HA 0.01 0.05 0.52 -0.75 4.13 3.96 3nrzC1 VAL 1047 HB -0.01 0.09 0.18 -0.04 2.12 2.35 3nrzC1 VAL 1047 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 3nrzC1 VAL 1047 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 3nrzC1 GLN 1048 H 0.00 0.45 -0.12 -0.55 8.47 8.26 3nrzC1 GLN 1048 HA -0.01 0.02 0.44 -0.75 4.36 4.05 3nrzC1 GLN 1048 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 3nrzC1 GLN 1048 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 3nrzC1 GLN 1048 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 3nrzC1 GLN 1048 HG3 -0.01 0.18 0.01 -0.04 2.39 2.53 3nrzC1 GLN 1048 HE21 -0.01 0.14 0.20 -0.04 6.97 7.25 3nrzC1 GLN 1048 HE22 -0.02 0.02 -0.13 -0.04 7.69 7.53 3nrzC1 VAL 1049 H 0.05 0.52 -0.12 -0.55 8.24 8.14 3nrzC1 VAL 1049 HA 0.23 0.02 0.45 -0.75 4.13 4.08 3nrzC1 VAL 1049 HB 0.07 0.05 0.17 -0.04 2.12 2.37 3nrzC1 VAL 1049 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 3nrzC1 VAL 1049 HG23 0.13 0.03 0.03 -0.04 0.95 1.10 3nrzC1 ALA 1050 H 0.05 0.63 -0.09 -0.55 8.40 8.44 3nrzC1 ALA 1050 HA 0.05 0.02 0.34 -0.75 4.34 4.00 3nrzC1 ALA 1050 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3nrzC1 SER 1051 H -0.00 0.55 -0.19 -0.55 8.46 8.26 3nrzC1 SER 1051 HA -0.09 0.04 0.36 -0.75 4.49 4.05 3nrzC1 SER 1051 HB2 -0.05 -0.09 -0.02 -0.04 3.95 3.76 3nrzC1 SER 1051 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 3nrzC1 LYS 1052 H 0.00 0.42 -0.13 -0.55 8.42 8.15 3nrzC1 LYS 1052 HA -0.05 0.07 0.55 -0.75 4.32 4.15 3nrzC1 LYS 1052 HB2 -0.13 -0.11 0.18 -0.04 1.87 1.76 3nrzC1 LYS 1052 HB3 -0.02 0.06 0.21 -0.04 1.79 1.99 3nrzC1 LYS 1052 HG2 -0.14 0.03 -0.18 -0.04 1.46 1.14 3nrzC1 LYS 1052 HG3 -0.15 0.03 0.06 -0.04 1.46 1.35 3nrzC1 LYS 1052 HD2 -0.39 -0.06 0.03 -0.04 1.69 1.23 3nrzC1 LYS 1052 HD3 -1.15 -0.05 0.02 -0.04 1.68 0.46 3nrzC1 LYS 1052 HE2 -0.74 -0.00 -0.03 -0.04 2.99 2.18 3nrzC1 LYS 1052 HE3 -0.30 0.04 -0.01 -0.04 2.99 2.68 3nrzC1 ALA 1053 H 0.13 0.60 -0.03 -0.55 8.40 8.55 3nrzC1 ALA 1053 HA 0.19 -0.01 0.35 -0.75 4.34 4.12 3nrzC1 ALA 1053 HB3 0.08 -0.02 0.10 -0.04 1.41 1.53 3nrzC1 LEU 1054 H -0.02 0.57 -0.16 -0.55 8.37 8.21 3nrzC1 LEU 1054 HA 0.01 0.11 0.47 -0.75 4.35 4.19 3nrzC1 LEU 1054 HB2 -0.20 0.04 -0.00 -0.04 1.64 1.44 3nrzC1 LEU 1054 HB3 -0.35 -0.03 -0.00 -0.04 1.64 1.21 3nrzC1 LEU 1054 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 3nrzC1 LEU 1054 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3nrzC1 LEU 1054 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 3nrzC1 LYS 1055 H -0.04 0.23 -0.47 -0.55 8.42 7.59 3nrzC1 LYS 1055 HA -0.04 0.05 0.35 -0.75 4.32 3.93 3nrzC1 LYS 1055 HB2 0.07 0.12 0.03 -0.04 1.87 2.05 3nrzC1 LYS 1055 HB3 0.04 -0.09 0.21 -0.04 1.79 1.91 3nrzC1 LYS 1055 HG2 0.02 0.07 0.06 -0.04 1.46 1.57 3nrzC1 LYS 1055 HG3 0.04 0.08 -0.18 -0.04 1.46 1.36 3nrzC1 LYS 1055 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 3nrzC1 LYS 1055 HD3 0.05 -0.05 0.03 -0.04 1.68 1.67 3nrzC1 LYS 1055 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 3nrzC1 LYS 1055 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 3nrzC1 ILE 1056 H -0.19 0.33 0.03 -0.55 8.25 7.87 3nrzC1 ILE 1056 HA -0.20 0.16 0.75 -0.75 4.18 4.14 3nrzC1 ILE 1056 HB -0.48 -0.04 0.07 -0.04 1.89 1.40 3nrzC1 ILE 1056 HG12 -0.47 -0.03 -0.16 -0.04 1.49 0.80 3nrzC1 ILE 1056 HG13 -0.29 -0.02 -0.25 -0.04 1.21 0.60 3nrzC1 ILE 1056 HG23 -1.19 0.04 -0.18 -0.04 0.93 -0.44 3nrzC1 ILE 1056 HD13 -0.72 -0.01 -0.12 -0.04 0.88 -0.02 3nrzC1 PRO 1057 HA -0.06 0.12 0.48 -0.51 4.44 4.46 3nrzC1 PRO 1057 HB2 -0.05 -0.13 -0.02 -0.04 2.28 2.04 3nrzC1 PRO 1057 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 3nrzC1 PRO 1057 HG2 -0.06 0.03 0.07 -0.04 2.03 2.04 3nrzC1 PRO 1057 HG3 -0.05 0.11 0.08 -0.04 2.03 2.11 3nrzC1 PRO 1057 HD2 -0.16 0.08 0.19 -0.04 3.68 3.74 3nrzC1 PRO 1057 HD3 -0.12 0.22 0.20 -0.04 3.65 3.91 3nrzC1 ILE 1058 H -0.04 0.17 0.18 -0.55 8.25 8.01 3nrzC1 ILE 1058 HA -0.03 0.13 0.42 -0.75 4.18 3.95 3nrzC1 ILE 1058 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 3nrzC1 ILE 1058 HG12 -0.02 -0.03 0.10 -0.04 1.49 1.51 3nrzC1 ILE 1058 HG13 -0.00 0.05 -0.13 -0.04 1.21 1.09 3nrzC1 ILE 1058 HG23 -0.02 0.03 0.00 -0.04 0.93 0.91 3nrzC1 ILE 1058 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 3nrzC1 SER 1059 H -0.02 0.04 -0.31 -0.55 8.46 7.63 3nrzC1 SER 1059 HA 0.01 0.08 0.35 -0.75 4.49 4.18 3nrzC1 SER 1059 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 3nrzC1 SER 1059 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 3nrzC1 LYS 1060 H -0.04 0.44 -0.52 -0.55 8.42 7.74 3nrzC1 LYS 1060 HA 0.02 0.10 0.63 -0.75 4.32 4.32 3nrzC1 LYS 1060 HB2 -0.14 0.15 -0.01 -0.04 1.87 1.83 3nrzC1 LYS 1060 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 3nrzC1 LYS 1060 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.26 3nrzC1 LYS 1060 HG3 -0.08 -0.05 -0.04 -0.04 1.46 1.26 3nrzC1 LYS 1060 HD2 -0.28 0.03 0.01 -0.04 1.69 1.40 3nrzC1 LYS 1060 HD3 0.05 0.05 -0.05 -0.04 1.68 1.69 3nrzC1 LYS 1060 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 3nrzC1 LYS 1060 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3nrzC1 ILE 1061 H 0.02 0.50 -0.20 -0.55 8.25 8.02 3nrzC1 ILE 1061 HA 0.08 0.21 0.86 -0.75 4.18 4.58 3nrzC1 ILE 1061 HB 0.01 0.01 0.12 -0.04 1.89 1.99 3nrzC1 ILE 1061 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 3nrzC1 ILE 1061 HG13 -0.05 -0.06 -0.37 -0.04 1.21 0.69 3nrzC1 ILE 1061 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.77 3nrzC1 ILE 1061 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.56 3nrzC1 TYR 1062 H 0.15 0.55 0.37 -0.55 8.29 8.82 3nrzC1 TYR 1062 HA -0.01 0.10 0.72 -0.75 4.56 4.63 3nrzC1 TYR 1062 HB2 0.02 0.09 -0.15 -0.04 3.06 2.98 3nrzC1 TYR 1062 HB3 0.03 -0.03 0.06 -0.04 2.98 3.01 3nrzC1 TYR 1062 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 3nrzC1 TYR 1062 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 3nrzC1 ILE 1063 H -0.60 0.23 0.14 -0.55 8.25 7.47 3nrzC1 ILE 1063 HA -0.25 0.33 0.86 -0.75 4.18 4.36 3nrzC1 ILE 1063 HB -0.45 -0.11 0.10 -0.04 1.89 1.39 3nrzC1 ILE 1063 HG12 -0.11 0.18 0.01 -0.04 1.49 1.54 3nrzC1 ILE 1063 HG13 -0.12 -0.04 -0.29 -0.04 1.21 0.72 3nrzC1 ILE 1063 HG23 -0.75 0.02 -0.09 -0.04 0.93 0.07 3nrzC1 ILE 1063 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.77 3nrzC1 SER 1064 H -0.22 0.19 0.16 -0.55 8.46 8.05 3nrzC1 SER 1064 HA -0.27 0.15 0.72 -0.75 4.49 4.34 3nrzC1 SER 1064 HB2 0.17 0.03 0.01 -0.04 3.95 4.12 3nrzC1 SER 1064 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3nrzC1 GLU 1065 H -0.16 0.24 0.26 -0.55 8.60 8.40 3nrzC1 GLU 1065 HA -0.05 0.15 0.75 -0.75 4.29 4.38 3nrzC1 GLU 1065 HB2 -0.00 -0.01 -0.12 -0.04 2.09 1.91 3nrzC1 GLU 1065 HB3 -0.00 0.13 -0.31 -0.04 1.99 1.77 3nrzC1 GLU 1065 HG2 -0.01 -0.07 -0.20 -0.04 2.34 2.03 3nrzC1 GLU 1065 HG3 -0.03 -0.02 -0.50 -0.04 2.34 1.75 3nrzC1 THR 1066 H -0.04 0.81 0.42 -0.55 8.28 8.93 3nrzC1 THR 1066 HA -0.15 0.17 0.98 -0.75 4.39 4.64 3nrzC1 THR 1066 HB -0.06 -0.11 0.23 -0.04 4.32 4.34 3nrzC1 THR 1066 HG23 -0.12 0.03 -0.11 -0.04 1.22 0.98 3nrzC1 SER 1067 H -0.07 0.27 0.23 -0.55 8.46 8.34 3nrzC1 SER 1067 HA -0.05 0.32 0.93 -0.75 4.49 4.93 3nrzC1 SER 1067 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 3nrzC1 SER 1067 HB3 -0.04 0.07 -0.11 -0.04 3.93 3.81 3nrzC1 THR 1068 H -0.05 0.44 0.31 -0.55 8.28 8.43 3nrzC1 THR 1068 HA -0.02 0.19 0.30 -0.75 4.39 4.11 3nrzC1 THR 1068 HB -0.02 0.05 0.13 -0.04 4.32 4.43 3nrzC1 THR 1068 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 3nrzC1 ASN 1069 H -0.02 0.00 -0.31 -0.55 8.53 7.66 3nrzC1 ASN 1069 HA -0.00 0.24 0.65 -0.75 4.76 4.90 3nrzC1 ASN 1069 HB2 0.00 0.08 0.08 -0.04 2.88 2.99 3nrzC1 ASN 1069 HB3 -0.01 0.00 -0.02 -0.04 2.79 2.72 3nrzC1 ASN 1069 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 3nrzC1 ASN 1069 HD22 0.00 0.06 -0.07 -0.04 7.74 7.70 3nrzC1 THR 1070 H -0.00 0.17 -0.37 -0.55 8.28 7.52 3nrzC1 THR 1070 HA 0.04 0.26 0.90 -0.75 4.39 4.83 3nrzC1 THR 1070 HB 0.00 0.01 -0.03 -0.04 4.32 4.27 3nrzC1 THR 1070 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3nrzC1 VAL 1071 H -0.00 0.34 0.04 -0.55 8.24 8.07 3nrzC1 VAL 1071 HA 0.05 0.27 0.71 -0.75 4.13 4.40 3nrzC1 VAL 1071 HB 0.02 -0.07 -0.07 -0.04 2.12 1.95 3nrzC1 VAL 1071 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 3nrzC1 VAL 1071 HG23 0.04 -0.01 -0.44 -0.04 0.95 0.50 3nrzC1 PRO 1072 HA 0.01 0.08 0.59 -0.51 4.44 4.62 3nrzC1 PRO 1072 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.23 3nrzC1 PRO 1072 HB3 0.01 0.13 0.04 -0.04 2.02 2.16 3nrzC1 PRO 1072 HG2 0.03 0.01 -0.07 -0.04 2.03 1.96 3nrzC1 PRO 1072 HG3 0.01 0.07 -0.03 -0.04 2.03 2.05 3nrzC1 PRO 1072 HD2 0.06 0.06 0.10 -0.04 3.68 3.86 3nrzC1 PRO 1072 HD3 0.03 0.24 -0.09 -0.04 3.65 3.79 3nrzC1 ASN 1073 H 0.01 0.11 0.16 -0.55 8.53 8.26 3nrzC1 ASN 1073 HA 0.01 -0.02 0.30 -0.75 4.76 4.30 3nrzC1 ASN 1073 HB2 0.06 0.15 -0.09 -0.04 2.88 2.96 3nrzC1 ASN 1073 HB3 0.02 -0.00 0.10 -0.04 2.79 2.87 3nrzC1 ASN 1073 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 3nrzC1 ASN 1073 HD22 0.01 0.06 -0.15 -0.04 7.74 7.61 3nrzC1 SER 1074 H 0.03 -0.02 -0.16 -0.55 8.46 7.77 3nrzC1 SER 1074 HA 0.12 0.11 0.45 -0.75 4.49 4.42 3nrzC1 SER 1074 HB2 0.15 0.06 0.12 -0.04 3.95 4.23 3nrzC1 SER 1074 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 3nrzC1 SER 1075 H 0.08 0.18 0.25 -0.55 8.46 8.42 3nrzC1 SER 1075 HA -0.06 0.06 0.65 -0.75 4.49 4.40 3nrzC1 SER 1075 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 3nrzC1 SER 1075 HB3 -0.44 -0.09 0.23 -0.04 3.93 3.60 3nrzC1 PRO 1076 HA 0.05 0.19 0.62 -0.51 4.44 4.79 3nrzC1 PRO 1076 HB2 0.11 -0.09 -0.13 -0.04 2.28 2.14 3nrzC1 PRO 1076 HB3 0.03 0.06 0.10 -0.04 2.02 2.18 3nrzC1 PRO 1076 HG2 0.18 -0.04 0.04 -0.04 2.03 2.17 3nrzC1 PRO 1076 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 3nrzC1 PRO 1076 HD2 -0.22 0.12 0.27 -0.04 3.68 3.82 3nrzC1 PRO 1076 HD3 -0.05 0.14 0.20 -0.04 3.65 3.89 3nrzC1 THR 1077 H 0.06 0.60 0.34 -0.55 8.28 8.73 3nrzC1 THR 1077 HA 0.19 0.08 0.69 -0.75 4.39 4.60 3nrzC1 THR 1077 HB 0.01 -0.04 0.33 -0.04 4.32 4.58 3nrzC1 THR 1077 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 3nrzC1 ALA 1078 H 0.12 0.41 0.26 -0.55 8.40 8.64 3nrzC1 ALA 1078 HA -0.01 -0.00 0.67 -0.75 4.34 4.24 3nrzC1 ALA 1078 HB3 0.11 0.06 -0.25 -0.04 1.41 1.29 3nrzC1 ALA 1079 H -0.18 0.16 0.10 -0.55 8.40 7.94 3nrzC1 ALA 1079 HA -0.25 0.12 0.29 -0.75 4.34 3.75 3nrzC1 ALA 1079 HB3 -1.01 0.09 -0.08 -0.04 1.41 0.37 3nrzC1 SER 1080 H -0.09 0.01 -0.39 -0.55 8.46 7.44 3nrzC1 SER 1080 HA -0.04 -0.06 0.28 -0.75 4.49 3.92 3nrzC1 SER 1080 HB2 -0.04 0.40 0.01 -0.04 3.95 4.28 3nrzC1 SER 1080 HB3 -0.04 -0.16 0.18 -0.04 3.93 3.86 3nrzC1 VAL 1081 H -0.14 0.31 -0.41 -0.55 8.24 7.45 3nrzC1 VAL 1081 HA -0.03 0.20 0.72 -0.75 4.13 4.27 3nrzC1 VAL 1081 HB -0.05 0.02 0.10 -0.04 2.12 2.15 3nrzC1 VAL 1081 HG13 -0.16 0.10 -0.09 -0.04 0.97 0.78 3nrzC1 VAL 1081 HG23 -0.17 0.04 -0.07 -0.04 0.95 0.71 3nrzC1 SER 1082 H 0.02 0.04 -0.19 -0.55 8.46 7.79 3nrzC1 SER 1082 HA 0.14 0.15 0.29 -0.75 4.49 4.31 3nrzC1 SER 1082 HB2 0.10 -0.06 0.04 -0.04 3.95 4.00 3nrzC1 SER 1082 HB3 0.30 0.05 0.02 -0.04 3.93 4.26 3nrzC1 THR 1083 H 0.04 0.07 -0.19 -0.55 8.28 7.65 3nrzC1 THR 1083 HA 0.01 0.08 0.32 -0.75 4.39 4.04 3nrzC1 THR 1083 HB 0.02 0.02 -0.04 -0.04 4.32 4.27 3nrzC1 THR 1083 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 3nrzC1 ASP 1084 H 0.01 0.04 -0.41 -0.55 8.40 7.49 3nrzC1 ASP 1084 HA -0.05 0.03 0.31 -0.75 4.63 4.17 3nrzC1 ASP 1084 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 3nrzC1 ASP 1084 HB3 0.06 0.10 -0.04 -0.04 2.70 2.77 3nrzC1 ILE 1085 H -0.09 0.49 -0.03 -0.55 8.25 8.07 3nrzC1 ILE 1085 HA -0.10 0.17 0.39 -0.75 4.18 3.89 3nrzC1 ILE 1085 HB -0.12 0.06 -0.13 -0.04 1.89 1.66 3nrzC1 ILE 1085 HG12 -0.21 0.07 -0.04 -0.04 1.49 1.27 3nrzC1 ILE 1085 HG13 -0.94 -0.06 -0.03 -0.04 1.21 0.14 3nrzC1 ILE 1085 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 3nrzC1 ILE 1085 HD13 -0.16 0.04 -0.09 -0.04 0.88 0.63 3nrzC1 TYR 1086 H -0.23 0.47 0.10 -0.55 8.29 8.08 3nrzC1 TYR 1086 HA -0.03 0.08 0.52 -0.75 4.56 4.39 3nrzC1 TYR 1086 HB2 -0.18 0.07 0.04 -0.04 3.06 2.95 3nrzC1 TYR 1086 HB3 -0.26 -0.01 0.03 -0.04 2.98 2.70 3nrzC1 TYR 1086 HD2 0.04 0.07 0.10 -0.04 7.15 7.32 3nrzC1 TYR 1086 HE2 0.08 -0.03 0.11 -0.04 6.85 6.97 3nrzC1 GLY 1087 H -0.04 0.38 -0.35 -0.55 8.43 7.87 3nrzC1 GLY 1087 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.84 3nrzC1 GLY 1087 HA3 -0.08 0.18 0.29 -0.51 4.01 3.90 3nrzC1 GLN 1088 H -0.24 0.40 -0.29 -0.55 8.47 7.80 3nrzC1 GLN 1088 HA -0.22 0.04 0.45 -0.75 4.36 3.87 3nrzC1 GLN 1088 HB2 -0.73 0.18 0.19 -0.04 2.15 1.75 3nrzC1 GLN 1088 HB3 -0.79 0.05 0.06 -0.04 2.02 1.30 3nrzC1 GLN 1088 HG2 -1.86 0.03 -0.00 -0.04 2.40 0.52 3nrzC1 GLN 1088 HG3 -0.38 0.00 -0.01 -0.04 2.39 1.95 3nrzC1 GLN 1088 HE21 -0.48 0.01 -0.01 -0.04 6.97 6.45 3nrzC1 GLN 1088 HE22 -0.14 -0.01 0.04 -0.04 7.69 7.54 3nrzC1 ALA 1089 H -0.06 0.42 -0.27 -0.55 8.40 7.94 3nrzC1 ALA 1089 HA 0.07 0.05 0.15 -0.75 4.34 3.86 3nrzC1 ALA 1089 HB3 0.08 0.02 -0.23 -0.04 1.41 1.24 3nrzC1 VAL 1090 H 0.05 0.60 -0.19 -0.55 8.24 8.15 3nrzC1 VAL 1090 HA 0.06 0.01 0.41 -0.75 4.13 3.86 3nrzC1 VAL 1090 HB 0.03 0.10 0.12 -0.04 2.12 2.34 3nrzC1 VAL 1090 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3nrzC1 VAL 1090 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.92 3nrzC1 TYR 1091 H 0.10 0.54 -0.22 -0.55 8.29 8.16 3nrzC1 TYR 1091 HA -0.01 0.03 0.34 -0.75 4.56 4.16 3nrzC1 TYR 1091 HB2 -0.15 0.01 0.10 -0.04 3.06 2.97 3nrzC1 TYR 1091 HB3 -0.13 0.10 0.17 -0.04 2.98 3.08 3nrzC1 TYR 1091 HD2 -0.07 0.01 -0.08 -0.04 7.15 6.98 3nrzC1 TYR 1091 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 3nrzC1 GLU 1092 H 0.11 0.55 -0.18 -0.55 8.60 8.54 3nrzC1 GLU 1092 HA -0.01 0.04 0.47 -0.75 4.29 4.02 3nrzC1 GLU 1092 HB2 0.10 0.03 0.19 -0.04 2.09 2.36 3nrzC1 GLU 1092 HB3 0.08 -0.02 0.07 -0.04 1.99 2.09 3nrzC1 GLU 1092 HG2 0.14 0.12 0.07 -0.04 2.34 2.62 3nrzC1 GLU 1092 HG3 0.14 0.06 0.08 -0.04 2.34 2.58 3nrzC1 ALA 1093 H 0.04 0.44 -0.17 -0.55 8.40 8.17 3nrzC1 ALA 1093 HA 0.03 0.14 0.42 -0.75 4.34 4.18 3nrzC1 ALA 1093 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 3nrzC1 CYS 1094 H -0.04 0.55 -0.24 -0.55 8.50 8.22 3nrzC1 CYS 1094 HA 0.02 -0.01 0.34 -0.75 4.58 4.18 3nrzC1 CYS 1094 HB2 -0.14 0.13 0.16 -0.04 2.97 3.08 3nrzC1 CYS 1094 HB3 -0.06 0.00 -0.09 -0.04 2.97 2.78 3nrzC1 GLN 1095 H -0.20 0.47 -0.14 -0.55 8.47 8.05 3nrzC1 GLN 1095 HA -0.12 0.04 0.41 -0.75 4.36 3.94 3nrzC1 GLN 1095 HB2 -0.10 0.10 0.16 -0.04 2.15 2.27 3nrzC1 GLN 1095 HB3 -0.08 -0.05 0.04 -0.04 2.02 1.89 3nrzC1 GLN 1095 HG2 -0.72 0.24 0.04 -0.04 2.40 1.92 3nrzC1 GLN 1095 HG3 -0.22 -0.07 0.01 -0.04 2.39 2.07 3nrzC1 GLN 1095 HE21 -0.30 0.09 -0.02 -0.04 6.97 6.70 3nrzC1 GLN 1095 HE22 -1.00 0.06 -0.00 -0.04 7.69 6.71 3nrzC1 THR 1096 H -0.02 0.47 -0.19 -0.55 8.28 7.99 3nrzC1 THR 1096 HA 0.01 -0.00 0.49 -0.75 4.39 4.13 3nrzC1 THR 1096 HB 0.02 0.13 0.17 -0.04 4.32 4.60 3nrzC1 THR 1096 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.17 3nrzC1 ILE 1097 H 0.03 0.49 -0.12 -0.55 8.25 8.11 3nrzC1 ILE 1097 HA 0.05 0.03 0.37 -0.75 4.18 3.88 3nrzC1 ILE 1097 HB 0.11 0.13 0.11 -0.04 1.89 2.21 3nrzC1 ILE 1097 HG12 0.07 -0.02 -0.13 -0.04 1.49 1.37 3nrzC1 ILE 1097 HG13 0.05 0.04 -0.03 -0.04 1.21 1.24 3nrzC1 ILE 1097 HG23 0.21 -0.01 -0.16 -0.04 0.93 0.92 3nrzC1 ILE 1097 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 3nrzC1 LEU 1098 H 0.06 0.62 -0.11 -0.55 8.37 8.38 3nrzC1 LEU 1098 HA 0.11 0.00 0.42 -0.75 4.35 4.13 3nrzC1 LEU 1098 HB2 0.01 0.08 0.15 -0.04 1.64 1.83 3nrzC1 LEU 1098 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.57 3nrzC1 LEU 1098 HG 0.08 0.11 0.01 -0.04 1.64 1.79 3nrzC1 LEU 1098 HD13 -0.00 0.06 -0.03 -0.04 0.93 0.92 3nrzC1 LEU 1098 HD23 0.20 -0.01 0.01 -0.04 0.89 1.05 3nrzC1 LYS 1099 H 0.01 0.63 -0.13 -0.55 8.42 8.38 3nrzC1 LYS 1099 HA -0.00 -0.02 0.53 -0.75 4.32 4.07 3nrzC1 LYS 1099 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 3nrzC1 LYS 1099 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 3nrzC1 LYS 1099 HG2 -0.00 0.42 0.12 -0.04 1.46 1.96 3nrzC1 LYS 1099 HG3 0.00 -0.10 0.01 -0.04 1.46 1.34 3nrzC1 LYS 1099 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 3nrzC1 LYS 1099 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 3nrzC1 LYS 1099 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.91 3nrzC1 LYS 1099 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 3nrzC1 ARG 1100 H 0.03 0.51 -0.15 -0.55 8.46 8.31 3nrzC1 ARG 1100 HA 0.05 0.01 0.48 -0.75 4.34 4.13 3nrzC1 ARG 1100 HB2 0.04 0.11 0.16 -0.04 1.90 2.18 3nrzC1 ARG 1100 HB3 0.06 -0.05 0.04 -0.04 1.80 1.81 3nrzC1 ARG 1100 HG2 0.04 -0.08 0.05 -0.04 1.67 1.64 3nrzC1 ARG 1100 HG3 0.03 0.10 0.06 -0.04 1.67 1.82 3nrzC1 ARG 1100 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 3nrzC1 ARG 1100 HD3 0.03 -0.01 0.06 -0.04 3.22 3.26 3nrzC1 LEU 1101 H 0.05 0.47 -0.16 -0.55 8.37 8.19 3nrzC1 LEU 1101 HA 0.26 0.09 0.65 -0.75 4.35 4.59 3nrzC1 LEU 1101 HB2 0.03 0.10 0.04 -0.04 1.64 1.78 3nrzC1 LEU 1101 HB3 -0.01 -0.13 0.04 -0.04 1.64 1.50 3nrzC1 LEU 1101 HG -0.02 0.17 -0.03 -0.04 1.64 1.71 3nrzC1 LEU 1101 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.54 3nrzC1 LEU 1101 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.51 3nrzC1 GLU 1102 H -0.01 0.38 -0.38 -0.55 8.60 8.04 3nrzC1 GLU 1102 HA -0.16 -0.02 0.30 -0.75 4.29 3.65 3nrzC1 GLU 1102 HB2 -0.05 0.15 0.18 -0.04 2.09 2.32 3nrzC1 GLU 1102 HB3 -0.06 0.13 0.17 -0.04 1.99 2.18 3nrzC1 GLU 1102 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 3nrzC1 GLU 1102 HG3 -0.10 -0.06 -0.15 -0.04 2.34 2.00 3nrzC1 PRO 1103 HA -0.22 0.02 0.38 -0.51 4.44 4.10 3nrzC1 PRO 1103 HB2 -0.88 0.06 -0.04 -0.04 2.28 1.38 3nrzC1 PRO 1103 HB3 -0.35 -0.01 0.07 -0.04 2.02 1.69 3nrzC1 PRO 1103 HG2 -0.20 0.10 0.05 -0.04 2.03 1.94 3nrzC1 PRO 1103 HG3 -0.16 -0.02 0.06 -0.04 2.03 1.88 3nrzC1 PRO 1103 HD2 -0.04 0.28 -0.32 -0.04 3.68 3.56 3nrzC1 PRO 1103 HD3 -0.08 0.21 0.09 -0.04 3.65 3.83 3nrzC1 PHE 1104 H -0.14 0.35 -0.41 -0.55 8.34 7.59 3nrzC1 PHE 1104 HA -0.05 0.03 0.48 -0.75 4.62 4.33 3nrzC1 PHE 1104 HB2 -0.09 0.14 0.13 -0.04 3.15 3.28 3nrzC1 PHE 1104 HB3 0.05 -0.06 0.06 -0.04 3.06 3.07 3nrzC1 PHE 1104 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 3nrzC1 PHE 1104 HE2 -0.03 0.10 -0.03 -0.04 7.38 7.39 3nrzC1 PHE 1104 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 3nrzC1 LYS 1105 H -0.35 0.55 0.01 -0.55 8.42 8.07 3nrzC1 LYS 1105 HA -1.39 0.06 0.36 -0.75 4.32 2.60 3nrzC1 LYS 1105 HB2 -0.91 0.03 0.04 -0.04 1.87 1.00 3nrzC1 LYS 1105 HB3 -0.45 0.08 0.08 -0.04 1.79 1.45 3nrzC1 LYS 1105 HG2 -0.52 -0.02 -0.10 -0.04 1.46 0.78 3nrzC1 LYS 1105 HG3 -2.22 -0.00 -0.01 -0.04 1.46 -0.81 3nrzC1 LYS 1105 HD2 -0.38 0.00 -0.02 -0.04 1.69 1.25 3nrzC1 LYS 1105 HD3 -0.43 0.01 -0.04 -0.04 1.68 1.18 3nrzC1 LYS 1105 HE2 -0.20 0.02 -0.07 -0.04 2.99 2.69 3nrzC1 LYS 1105 HE3 -0.12 -0.02 -0.04 -0.04 2.99 2.77 3nrzC1 LYS 1106 H -0.22 0.60 -0.17 -0.55 8.42 8.07 3nrzC1 LYS 1106 HA -0.09 0.00 0.38 -0.75 4.32 3.86 3nrzC1 LYS 1106 HB2 -0.14 0.11 0.11 -0.04 1.87 1.91 3nrzC1 LYS 1106 HB3 -0.08 -0.05 -0.07 -0.04 1.79 1.55 3nrzC1 LYS 1106 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.31 3nrzC1 LYS 1106 HG3 -0.12 0.07 -0.02 -0.04 1.46 1.35 3nrzC1 LYS 1106 HD2 -0.11 -0.00 -0.06 -0.04 1.69 1.48 3nrzC1 LYS 1106 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 3nrzC1 LYS 1106 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 3nrzC1 LYS 1106 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.84 3nrzC1 LYS 1107 H -0.09 0.38 -0.25 -0.55 8.42 7.91 3nrzC1 LYS 1107 HA -0.01 -0.01 0.48 -0.75 4.32 4.03 3nrzC1 LYS 1107 HB2 0.04 0.13 0.12 -0.04 1.87 2.11 3nrzC1 LYS 1107 HB3 0.04 -0.10 0.02 -0.04 1.79 1.70 3nrzC1 LYS 1107 HG2 -0.06 -0.09 0.05 -0.04 1.46 1.32 3nrzC1 LYS 1107 HG3 -0.14 0.32 0.13 -0.04 1.46 1.73 3nrzC1 LYS 1107 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 3nrzC1 LYS 1107 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 3nrzC1 LYS 1107 HE2 -0.19 -0.05 -0.04 -0.04 2.99 2.67 3nrzC1 LYS 1107 HE3 -0.46 0.04 -0.22 -0.04 2.99 2.32 3nrzC1 ASN 1108 H 0.07 0.37 -0.50 -0.55 8.53 7.92 3nrzC1 ASN 1108 HA 0.15 0.08 0.79 -0.75 4.76 5.02 3nrzC1 ASN 1108 HB2 0.20 0.01 -0.18 -0.04 2.88 2.86 3nrzC1 ASN 1108 HB3 0.45 0.09 0.11 -0.04 2.79 3.40 3nrzC1 ASN 1108 HD21 0.07 -0.08 0.01 -0.04 7.03 7.00 3nrzC1 ASN 1108 HD22 0.21 0.04 -0.04 -0.04 7.74 7.91 3nrzC1 PRO 1109 HA 0.22 0.20 0.39 -0.51 4.44 4.74 3nrzC1 PRO 1109 HB2 0.10 -0.06 -0.01 -0.04 2.28 2.27 3nrzC1 PRO 1109 HB3 0.06 0.00 0.10 -0.04 2.02 2.15 3nrzC1 PRO 1109 HG2 0.05 -0.06 0.05 -0.04 2.03 2.03 3nrzC1 PRO 1109 HG3 0.03 0.20 0.07 -0.04 2.03 2.29 3nrzC1 PRO 1109 HD2 0.09 -0.04 0.07 -0.04 3.68 3.77 3nrzC1 PRO 1109 HD3 0.07 0.26 -0.50 -0.04 3.65 3.44 3nrzC1 ASP 1110 H 0.17 0.07 -0.26 -0.55 8.40 7.84 3nrzC1 ASP 1110 HA 0.15 0.23 0.86 -0.75 4.63 5.11 3nrzC1 ASP 1110 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 3nrzC1 ASP 1110 HB3 0.06 -0.03 0.15 -0.04 2.70 2.85 3nrzC1 GLY 1111 H 0.34 0.45 -0.34 -0.55 8.43 8.33 3nrzC1 GLY 1111 HA2 -0.07 -0.01 0.54 -0.51 4.01 3.96 3nrzC1 GLY 1111 HA3 -0.04 0.07 0.31 -0.51 4.01 3.84 3nrzC1 SER 1112 H -0.35 0.01 0.17 -0.55 8.46 7.75 3nrzC1 SER 1112 HA -0.48 0.29 0.80 -0.75 4.49 4.34 3nrzC1 SER 1112 HB2 -0.15 -0.00 0.19 -0.04 3.95 3.95 3nrzC1 SER 1112 HB3 -0.17 0.12 0.12 -0.04 3.93 3.96 3nrzC1 TRP 1113 H -0.21 0.24 0.16 -0.55 7.97 7.62 3nrzC1 TRP 1113 HA -0.19 0.15 0.51 -0.75 4.62 4.34 3nrzC1 TRP 1113 HB2 -0.06 0.15 0.16 -0.04 3.23 3.43 3nrzC1 TRP 1113 HB3 -0.12 -0.10 0.16 -0.04 3.23 3.13 3nrzC1 TRP 1113 HD1 -0.01 -0.07 -0.08 -0.04 7.22 7.02 3nrzC1 TRP 1113 HE1 0.04 0.54 0.11 -0.04 10.20 10.84 3nrzC1 TRP 1113 HE3 0.39 0.02 0.03 -0.04 7.59 7.98 3nrzC1 TRP 1113 HZ2 0.06 -0.01 -0.07 -0.04 7.44 7.38 3nrzC1 TRP 1113 HZ3 0.18 0.06 -0.03 -0.04 7.13 7.30 3nrzC1 TRP 1113 HH2 0.07 -0.02 -0.08 -0.04 7.19 7.12 3nrzC1 GLU 1114 H -0.01 0.09 -0.14 -0.55 8.60 8.00 3nrzC1 GLU 1114 HA -0.16 0.11 0.29 -0.75 4.29 3.78 3nrzC1 GLU 1114 HB2 -0.06 -0.09 0.05 -0.04 2.09 1.95 3nrzC1 GLU 1114 HB3 -0.05 0.06 -0.08 -0.04 1.99 1.88 3nrzC1 GLU 1114 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 3nrzC1 GLU 1114 HG3 0.08 0.18 -0.07 -0.04 2.34 2.49 3nrzC1 ASP 1115 H -0.26 0.03 -0.29 -0.55 8.40 7.32 3nrzC1 ASP 1115 HA -0.09 0.05 0.44 -0.75 4.63 4.29 3nrzC1 ASP 1115 HB2 -0.41 0.21 0.17 -0.04 2.71 2.64 3nrzC1 ASP 1115 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.65 3nrzC1 TRP 1116 H -0.35 0.48 -0.16 -0.55 7.97 7.40 3nrzC1 TRP 1116 HA -0.06 0.04 0.36 -0.75 4.62 4.21 3nrzC1 TRP 1116 HB2 -0.24 0.08 0.09 -0.04 3.23 3.12 3nrzC1 TRP 1116 HB3 -0.07 -0.02 -0.02 -0.04 3.23 3.08 3nrzC1 TRP 1116 HD1 0.05 -0.06 -0.20 -0.04 7.22 6.97 3nrzC1 TRP 1116 HE1 0.06 0.64 0.12 -0.04 10.20 10.98 3nrzC1 TRP 1116 HE3 0.20 -0.02 -0.02 -0.04 7.59 7.71 3nrzC1 TRP 1116 HZ2 0.07 0.14 -0.04 -0.04 7.44 7.57 3nrzC1 TRP 1116 HZ3 0.30 0.04 -0.03 -0.04 7.13 7.40 3nrzC1 TRP 1116 HH2 0.11 0.00 -0.02 -0.04 7.19 7.25 3nrzC1 VAL 1117 H -0.30 0.55 -0.15 -0.55 8.24 7.79 3nrzC1 VAL 1117 HA -0.32 0.05 0.37 -0.75 4.13 3.47 3nrzC1 VAL 1117 HB -0.38 0.04 0.11 -0.04 2.12 1.85 3nrzC1 VAL 1117 HG13 -0.17 0.00 -0.17 -0.04 0.97 0.59 3nrzC1 VAL 1117 HG23 -1.08 0.04 -0.00 -0.04 0.95 -0.14 3nrzC1 MET 1118 H -0.13 0.58 -0.09 -0.55 8.47 8.28 3nrzC1 MET 1118 HA -0.01 -0.02 0.51 -0.75 4.52 4.25 3nrzC1 MET 1118 HB2 -0.05 0.09 0.18 -0.04 2.15 2.33 3nrzC1 MET 1118 HB3 -0.04 0.06 0.16 -0.04 2.03 2.17 3nrzC1 MET 1118 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.58 3nrzC1 MET 1118 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.46 3nrzC1 MET 1118 HE3 -0.05 0.03 0.04 -0.04 2.10 2.09 3nrzC1 ALA 1119 H -0.07 0.53 -0.23 -0.55 8.40 8.08 3nrzC1 ALA 1119 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 3nrzC1 ALA 1119 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 3nrzC1 ALA 1120 H -0.51 0.54 -0.15 -0.55 8.40 7.74 3nrzC1 ALA 1120 HA -1.31 0.03 0.42 -0.75 4.34 2.72 3nrzC1 ALA 1120 HB3 -0.52 0.03 0.08 -0.04 1.41 0.96 3nrzC1 TYR 1121 H -0.08 0.58 -0.08 -0.55 8.29 8.16 3nrzC1 TYR 1121 HA -0.10 0.06 0.41 -0.75 4.56 4.18 3nrzC1 TYR 1121 HB2 -0.10 -0.00 0.11 -0.04 3.06 3.03 3nrzC1 TYR 1121 HB3 -0.10 0.09 0.21 -0.04 2.98 3.14 3nrzC1 TYR 1121 HD2 -0.05 0.04 0.01 -0.04 7.15 7.11 3nrzC1 TYR 1121 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 3nrzC1 GLN 1122 H -0.06 0.61 -0.13 -0.55 8.47 8.34 3nrzC1 GLN 1122 HA -0.29 -0.00 0.41 -0.75 4.36 3.72 3nrzC1 GLN 1122 HB2 -0.03 0.09 0.13 -0.04 2.15 2.31 3nrzC1 GLN 1122 HB3 -0.04 -0.07 0.12 -0.04 2.02 1.99 3nrzC1 GLN 1122 HG2 0.08 -0.08 0.02 -0.04 2.40 2.37 3nrzC1 GLN 1122 HG3 0.08 0.26 0.11 -0.04 2.39 2.80 3nrzC1 GLN 1122 HE21 0.04 -0.05 -0.00 -0.04 6.97 6.92 3nrzC1 GLN 1122 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 3nrzC1 ASP 1123 H -0.14 0.35 -0.54 -0.55 8.40 7.53 3nrzC1 ASP 1123 HA -0.00 0.07 0.74 -0.75 4.63 4.69 3nrzC1 ASP 1123 HB2 0.13 0.27 0.14 -0.04 2.71 3.20 3nrzC1 ASP 1123 HB3 0.22 -0.03 0.03 -0.04 2.70 2.88 3nrzC1 ARG 1124 H -0.20 0.44 -0.34 -0.55 8.46 7.80 3nrzC1 ARG 1124 HA -0.16 0.03 0.32 -0.75 4.34 3.78 3nrzC1 ARG 1124 HB2 -0.05 0.12 -0.14 -0.04 1.90 1.79 3nrzC1 ARG 1124 HB3 -0.06 -0.10 0.17 -0.04 1.80 1.77 3nrzC1 ARG 1124 HG2 -0.18 -0.00 0.03 -0.04 1.67 1.47 3nrzC1 ARG 1124 HG3 -0.15 0.09 -0.18 -0.04 1.67 1.39 3nrzC1 ARG 1124 HD2 -0.06 -0.05 0.00 -0.04 3.22 3.07 3nrzC1 ARG 1124 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.04 3nrzC1 VAL 1125 H -0.07 0.57 -0.06 -0.55 8.24 8.12 3nrzC1 VAL 1125 HA 0.02 0.07 0.80 -0.75 4.13 4.27 3nrzC1 VAL 1125 HB -0.07 -0.03 0.04 -0.04 2.12 2.03 3nrzC1 VAL 1125 HG13 0.07 0.04 -0.10 -0.04 0.97 0.94 3nrzC1 VAL 1125 HG23 0.23 0.02 -0.07 -0.04 0.95 1.09 3nrzC1 SER 1126 H 0.01 0.12 0.11 -0.55 8.46 8.16 3nrzC1 SER 1126 HA 0.01 0.02 0.36 -0.75 4.49 4.13 3nrzC1 SER 1126 HB2 0.01 0.02 0.12 -0.04 3.95 4.07 3nrzC1 SER 1126 HB3 0.02 0.03 0.18 -0.04 3.93 4.11 3nrzC1 LEU 1127 H 0.01 0.11 0.16 -0.55 8.37 8.10 3nrzC1 LEU 1127 HA 0.00 0.23 0.82 -0.75 4.35 4.65 3nrzC1 LEU 1127 HB2 -0.03 -0.00 0.19 -0.04 1.64 1.76 3nrzC1 LEU 1127 HB3 -0.04 -0.07 0.30 -0.04 1.64 1.79 3nrzC1 LEU 1127 HG -0.03 0.16 -0.27 -0.04 1.64 1.46 3nrzC1 LEU 1127 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 3nrzC1 LEU 1127 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 3nrzC1 SER 1128 H 0.03 0.19 -0.20 -0.55 8.46 7.94 3nrzC1 SER 1128 HA 0.12 0.36 1.02 -0.75 4.49 5.24 3nrzC1 SER 1128 HB2 0.06 -0.03 -0.03 -0.04 3.95 3.92 3nrzC1 SER 1128 HB3 0.06 -0.04 0.07 -0.04 3.93 3.98 3nrzC1 THR 1129 H 0.05 0.57 0.35 -0.55 8.28 8.70 3nrzC1 THR 1129 HA 0.04 0.09 0.68 -0.75 4.39 4.45 3nrzC1 THR 1129 HB 0.04 0.07 -0.18 -0.04 4.32 4.21 3nrzC1 THR 1129 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 3nrzC1 THR 1130 H 0.04 0.12 0.21 -0.55 8.28 8.10 3nrzC1 THR 1130 HA 0.05 0.26 1.10 -0.75 4.39 5.05 3nrzC1 THR 1130 HB 0.08 0.06 0.21 -0.04 4.32 4.63 3nrzC1 THR 1130 HG23 0.04 0.00 0.08 -0.04 1.22 1.31 3nrzC1 GLY 1131 H 0.11 0.56 0.40 -0.55 8.43 8.95 3nrzC1 GLY 1131 HA2 0.11 0.15 0.59 -0.51 4.01 4.35 3nrzC1 GLY 1131 HA3 0.10 0.16 0.41 -0.51 4.01 4.17 3nrzC1 PHE 1132 H 0.21 0.32 0.22 -0.55 8.34 8.54 3nrzC1 PHE 1132 HA 0.08 0.28 1.02 -0.75 4.62 5.25 3nrzC1 PHE 1132 HB2 0.04 0.01 -0.16 -0.04 3.15 3.00 3nrzC1 PHE 1132 HB3 0.04 -0.00 0.02 -0.04 3.06 3.07 3nrzC1 PHE 1132 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.12 3nrzC1 PHE 1132 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 3nrzC1 PHE 1132 HZ -0.02 0.01 -0.05 -0.04 7.32 7.23 3nrzC1 TYR 1133 H -0.60 0.63 0.39 -0.55 8.29 8.16 3nrzC1 TYR 1133 HA -0.10 0.18 0.81 -0.75 4.56 4.70 3nrzC1 TYR 1133 HB2 -0.10 0.01 -0.26 -0.04 3.06 2.67 3nrzC1 TYR 1133 HB3 -0.24 -0.02 0.06 -0.04 2.98 2.74 3nrzC1 TYR 1133 HD2 -0.13 -0.03 -0.05 -0.04 7.15 6.90 3nrzC1 TYR 1133 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 3nrzC1 ARG 1134 H -0.62 0.30 0.13 -0.55 8.46 7.72 3nrzC1 ARG 1134 HA -0.45 0.24 0.95 -0.75 4.34 4.32 3nrzC1 ARG 1134 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 3nrzC1 ARG 1134 HB3 -0.14 -0.03 0.12 -0.04 1.80 1.70 3nrzC1 ARG 1134 HG2 -0.15 0.15 -0.16 -0.04 1.67 1.47 3nrzC1 ARG 1134 HG3 -0.05 0.03 0.04 -0.04 1.67 1.65 3nrzC1 ARG 1134 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.21 3nrzC1 ARG 1134 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3nrzC1 THR 1135 H -0.44 0.37 0.15 -0.55 8.28 7.81 3nrzC1 THR 1135 HA -0.52 0.06 0.52 -0.75 4.39 3.70 3nrzC1 THR 1135 HB -0.22 0.01 0.14 -0.04 4.32 4.21 3nrzC1 THR 1135 HG23 -0.54 0.04 -0.03 -0.04 1.22 0.65 3nrzC1 PRO 1136 HA -0.08 0.06 0.53 -0.51 4.44 4.44 3nrzC1 PRO 1136 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 3nrzC1 PRO 1136 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 3nrzC1 PRO 1136 HG2 0.13 0.04 0.08 -0.04 2.03 2.24 3nrzC1 PRO 1136 HG3 0.08 0.04 0.11 -0.04 2.03 2.22 3nrzC1 PRO 1136 HD2 -0.31 0.04 0.24 -0.04 3.68 3.61 3nrzC1 PRO 1136 HD3 -0.15 0.18 0.31 -0.04 3.65 3.95 3nrzC1 ASN 1137 H -0.02 0.12 0.18 -0.55 8.53 8.26 3nrzC1 ASN 1137 HA 0.00 0.02 0.33 -0.75 4.76 4.37 3nrzC1 ASN 1137 HB2 0.07 0.16 -0.18 -0.04 2.88 2.89 3nrzC1 ASN 1137 HB3 0.03 -0.03 0.17 -0.04 2.79 2.92 3nrzC1 ASN 1137 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 3nrzC1 ASN 1137 HD22 0.07 0.05 -0.09 -0.04 7.74 7.73 3nrzC1 LEU 1138 H -0.03 0.10 -0.09 -0.55 8.37 7.81 3nrzC1 LEU 1138 HA -0.03 0.23 0.84 -0.75 4.35 4.64 3nrzC1 LEU 1138 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 3nrzC1 LEU 1138 HB3 -0.06 -0.02 -0.09 -0.04 1.64 1.43 3nrzC1 LEU 1138 HG -0.08 0.13 -0.38 -0.04 1.64 1.27 3nrzC1 LEU 1138 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3nrzC1 LEU 1138 HD23 -0.06 0.03 -0.41 -0.04 0.89 0.41 3nrzC1 GLY 1139 H -0.04 0.67 0.08 -0.55 8.43 8.60 3nrzC1 GLY 1139 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 3nrzC1 GLY 1139 HA3 0.00 0.12 0.77 -0.51 4.01 4.40 3nrzC1 TYR 1140 H 0.06 0.10 0.05 -0.55 8.29 7.95 3nrzC1 TYR 1140 HA -0.06 0.29 0.61 -0.75 4.56 4.64 3nrzC1 TYR 1140 HB2 -0.23 -0.01 -0.34 -0.04 3.06 2.43 3nrzC1 TYR 1140 HB3 -0.13 -0.07 0.00 -0.04 2.98 2.74 3nrzC1 TYR 1140 HD2 -0.09 0.12 -0.25 -0.04 7.15 6.88 3nrzC1 TYR 1140 HE2 -1.00 0.06 -0.18 -0.04 6.85 5.70 3nrzC1 SER 1141 H -0.70 0.79 0.27 -0.55 8.46 8.27 3nrzC1 SER 1141 HA -0.14 0.11 0.91 -0.75 4.49 4.62 3nrzC1 SER 1141 HB2 -0.12 0.07 -0.06 -0.04 3.95 3.80 3nrzC1 SER 1141 HB3 -0.23 0.02 0.05 -0.04 3.93 3.74 3nrzC1 PHE 1142 H 0.18 0.21 0.10 -0.55 8.34 8.29 3nrzC1 PHE 1142 HA -0.00 0.13 0.65 -0.75 4.62 4.65 3nrzC1 PHE 1142 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 3nrzC1 PHE 1142 HB3 0.04 0.07 0.13 -0.04 3.06 3.27 3nrzC1 PHE 1142 HD2 0.13 0.15 0.10 -0.04 7.28 7.61 3nrzC1 PHE 1142 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.24 3nrzC1 PHE 1142 HZ -0.58 -0.02 -0.01 -0.04 7.32 6.67 3nrzC1 GLU 1143 H 0.02 0.08 -0.24 -0.55 8.60 7.91 3nrzC1 GLU 1143 HA 0.03 0.22 0.84 -0.75 4.29 4.62 3nrzC1 GLU 1143 HB2 0.01 0.05 0.12 -0.04 2.09 2.24 3nrzC1 GLU 1143 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 3nrzC1 GLU 1143 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 3nrzC1 GLU 1143 HG3 -0.00 -0.00 0.15 -0.04 2.34 2.44 3nrzC1 THR 1144 H -0.06 -0.02 -0.21 -0.55 8.28 7.44 3nrzC1 THR 1144 HA -0.03 0.02 0.08 -0.75 4.39 3.71 3nrzC1 THR 1144 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 3nrzC1 THR 1144 HG23 -0.03 0.18 0.18 -0.04 1.22 1.51 3nrzC1 ASN 1145 H -0.16 -0.02 0.02 -0.55 8.53 7.83 3nrzC1 ASN 1145 HA -0.11 0.05 0.41 -0.75 4.76 4.36 3nrzC1 ASN 1145 HB2 0.06 -0.05 0.10 -0.04 2.88 2.95 3nrzC1 ASN 1145 HB3 0.04 0.14 0.28 -0.04 2.79 3.21 3nrzC1 ASN 1145 HD21 0.11 0.27 0.17 -0.04 7.03 7.55 3nrzC1 ASN 1145 HD22 0.08 0.01 0.19 -0.04 7.74 7.98 3nrzC1 SER 1146 H -0.32 0.18 0.04 -0.55 8.46 7.82 3nrzC1 SER 1146 HA 0.06 0.24 0.64 -0.75 4.49 4.68 3nrzC1 SER 1146 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 3nrzC1 SER 1146 HB3 -0.02 0.18 -0.26 -0.04 3.93 3.79 3nrzC1 GLY 1147 H 0.03 0.11 0.06 -0.55 8.43 8.08 3nrzC1 GLY 1147 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 3nrzC1 GLY 1147 HA3 -0.00 0.42 0.74 -0.51 4.01 4.66 3nrzC1 ASN 1148 H 0.02 0.19 -0.00 -0.55 8.53 8.19 3nrzC1 ASN 1148 HA 0.03 0.01 0.51 -0.75 4.76 4.56 3nrzC1 ASN 1148 HB2 0.00 0.28 0.24 -0.04 2.88 3.37 3nrzC1 ASN 1148 HB3 0.00 0.14 0.06 -0.04 2.79 2.95 3nrzC1 ASN 1148 HD21 0.03 -0.08 0.08 -0.04 7.03 7.01 3nrzC1 ASN 1148 HD22 0.03 0.40 0.18 -0.04 7.74 8.31 3nrzC1 ALA 1149 H -0.17 0.15 0.16 -0.55 8.40 7.99 3nrzC1 ALA 1149 HA -0.48 0.04 0.67 -0.75 4.34 3.82 3nrzC1 ALA 1149 HB3 -1.64 0.01 0.02 -0.04 1.41 -0.25 3nrzC1 PHE 1150 H -0.23 0.10 -0.00 -0.55 8.34 7.66 3nrzC1 PHE 1150 HA -0.26 0.23 0.77 -0.75 4.62 4.60 3nrzC1 PHE 1150 HB2 -0.75 -0.01 -0.11 -0.04 3.15 2.24 3nrzC1 PHE 1150 HB3 -0.60 0.01 0.02 -0.04 3.06 2.45 3nrzC1 PHE 1150 HD2 -0.28 0.03 -0.35 -0.04 7.28 6.65 3nrzC1 PHE 1150 HE2 -0.54 0.05 -0.12 -0.04 7.38 6.72 3nrzC1 PHE 1150 HZ -0.24 0.02 -0.07 -0.04 7.32 6.99 3nrzC1 HIS 1151 H -0.01 0.61 0.32 -0.55 8.41 8.78 3nrzC1 HIS 1151 HA -0.01 0.18 0.56 -0.75 4.63 4.61 3nrzC1 HIS 1151 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.30 3nrzC1 HIS 1151 HB3 -0.10 -0.09 0.11 -0.04 3.20 3.08 3nrzC1 HIS 1151 HD2 0.27 -0.11 -0.04 -0.04 6.97 7.05 3nrzC1 HIS 1151 HE1 0.07 0.01 0.06 -0.04 7.75 7.84 3nrzC1 TYR 1152 H -0.43 0.26 0.21 -0.55 8.29 7.78 3nrzC1 TYR 1152 HA -0.10 0.18 0.40 -0.75 4.56 4.28 3nrzC1 TYR 1152 HB2 -0.03 0.00 0.18 -0.04 3.06 3.17 3nrzC1 TYR 1152 HB3 -0.16 0.17 -0.02 -0.04 2.98 2.92 3nrzC1 TYR 1152 HD2 -0.14 0.16 -0.32 -0.04 7.15 6.81 3nrzC1 TYR 1152 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 3nrzC1 PHE 1153 H 0.33 0.30 0.16 -0.55 8.34 8.58 3nrzC1 PHE 1153 HA -0.25 0.21 1.00 -0.75 4.62 4.82 3nrzC1 PHE 1153 HB2 -0.29 0.01 -0.03 -0.04 3.15 2.80 3nrzC1 PHE 1153 HB3 -0.56 0.02 -0.12 -0.04 3.06 2.35 3nrzC1 PHE 1153 HD2 -0.09 -0.02 -0.31 -0.04 7.28 6.82 3nrzC1 PHE 1153 HE2 -0.09 0.08 -0.17 -0.04 7.38 7.16 3nrzC1 PHE 1153 HZ 0.29 -0.01 -0.13 -0.04 7.32 7.43 3nrzC1 THR 1154 H -0.06 0.54 0.31 -0.55 8.28 8.53 3nrzC1 THR 1154 HA -0.02 0.20 0.91 -0.75 4.39 4.73 3nrzC1 THR 1154 HB 0.05 -0.10 0.10 -0.04 4.32 4.33 3nrzC1 THR 1154 HG23 0.05 0.08 -0.00 -0.04 1.22 1.31 3nrzC1 TYR 1155 H 0.11 0.31 0.27 -0.55 8.29 8.43 3nrzC1 TYR 1155 HA 0.08 0.35 1.02 -0.75 4.56 5.26 3nrzC1 TYR 1155 HB2 -0.03 -0.05 0.02 -0.04 3.06 2.96 3nrzC1 TYR 1155 HB3 -0.08 0.04 0.05 -0.04 2.98 2.95 3nrzC1 TYR 1155 HD2 -0.02 0.11 0.04 -0.04 7.15 7.24 3nrzC1 TYR 1155 HE2 0.10 0.18 -0.07 -0.04 6.85 7.03 3nrzC1 GLY 1156 H 0.20 0.57 0.39 -0.55 8.43 9.04 3nrzC1 GLY 1156 HA2 0.12 0.15 0.73 -0.51 4.01 4.50 3nrzC1 GLY 1156 HA3 0.13 0.01 0.34 -0.51 4.01 3.98 3nrzC1 VAL 1157 H 0.09 0.64 0.39 -0.55 8.24 8.81 3nrzC1 VAL 1157 HA 0.17 0.26 0.94 -0.75 4.13 4.75 3nrzC1 VAL 1157 HB 0.08 0.00 -0.05 -0.04 2.12 2.11 3nrzC1 VAL 1157 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 3nrzC1 VAL 1157 HG23 0.32 -0.04 -0.26 -0.04 0.95 0.93 3nrzC1 ALA 1158 H 0.08 0.71 0.37 -0.55 8.40 9.02 3nrzC1 ALA 1158 HA 0.00 0.31 1.12 -0.75 4.34 5.01 3nrzC1 ALA 1158 HB3 0.13 -0.01 0.00 -0.04 1.41 1.50 3nrzC1 CYS 1159 H -0.03 0.75 0.42 -0.55 8.50 9.09 3nrzC1 CYS 1159 HA -0.02 0.34 1.19 -0.75 4.58 5.33 3nrzC1 CYS 1159 HB2 -0.15 -0.07 -0.02 -0.04 2.97 2.69 3nrzC1 CYS 1159 HB3 -0.06 -0.03 0.17 -0.04 2.97 3.01 3nrzC1 SER 1160 H 0.04 0.60 0.38 -0.55 8.46 8.94 3nrzC1 SER 1160 HA 0.01 0.33 1.12 -0.75 4.49 5.20 3nrzC1 SER 1160 HB2 0.07 0.00 -0.31 -0.04 3.95 3.67 3nrzC1 SER 1160 HB3 0.06 0.04 -0.08 -0.04 3.93 3.91 3nrzC1 GLU 1161 H -0.01 0.59 0.43 -0.55 8.60 9.06 3nrzC1 GLU 1161 HA -0.03 0.37 1.17 -0.75 4.29 5.05 3nrzC1 GLU 1161 HB2 -0.05 -0.02 0.01 -0.04 2.09 1.99 3nrzC1 GLU 1161 HB3 -0.04 -0.11 0.19 -0.04 1.99 1.99 3nrzC1 GLU 1161 HG2 -0.09 -0.01 -0.10 -0.04 2.34 2.11 3nrzC1 GLU 1161 HG3 -0.08 0.12 0.10 -0.04 2.34 2.44 3nrzC1 VAL 1162 H -0.04 0.59 0.41 -0.55 8.24 8.65 3nrzC1 VAL 1162 HA -0.00 0.15 1.15 -0.75 4.13 4.67 3nrzC1 VAL 1162 HB 0.09 0.08 0.01 -0.04 2.12 2.25 3nrzC1 VAL 1162 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.70 3nrzC1 VAL 1162 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.54 3nrzC1 GLU 1163 H -0.00 0.56 0.37 -0.55 8.60 8.98 3nrzC1 GLU 1163 HA -0.09 0.28 0.95 -0.75 4.29 4.68 3nrzC1 GLU 1163 HB2 -0.19 -0.02 0.00 -0.04 2.09 1.84 3nrzC1 GLU 1163 HB3 -0.05 -0.08 0.14 -0.04 1.99 1.95 3nrzC1 GLU 1163 HG2 0.02 0.07 -0.17 -0.04 2.34 2.21 3nrzC1 GLU 1163 HG3 -0.23 0.03 -0.11 -0.04 2.34 2.00 3nrzC1 ILE 1164 H 0.02 0.73 0.31 -0.55 8.25 8.77 3nrzC1 ILE 1164 HA 0.09 0.21 1.10 -0.75 4.18 4.82 3nrzC1 ILE 1164 HB 0.04 0.08 -0.09 -0.04 1.89 1.89 3nrzC1 ILE 1164 HG12 0.04 0.07 0.01 -0.04 1.49 1.58 3nrzC1 ILE 1164 HG13 0.07 -0.11 -0.31 -0.04 1.21 0.82 3nrzC1 ILE 1164 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 3nrzC1 ILE 1164 HD13 0.02 0.03 -0.29 -0.04 0.88 0.60 3nrzC1 ASP 1165 H 0.07 0.86 0.22 -0.55 8.40 9.00 3nrzC1 ASP 1165 HA 0.11 0.19 0.98 -0.75 4.63 5.14 3nrzC1 ASP 1165 HB2 0.04 0.05 0.06 -0.04 2.71 2.83 3nrzC1 ASP 1165 HB3 0.03 -0.10 0.25 -0.04 2.70 2.84 3nrzC1 CYS 1166 H 0.17 0.60 0.16 -0.55 8.50 8.88 3nrzC1 CYS 1166 HA 0.11 0.07 0.24 -0.75 4.58 4.25 3nrzC1 CYS 1166 HB2 0.40 0.01 0.06 -0.04 2.97 3.40 3nrzC1 CYS 1166 HB3 0.24 0.05 0.06 -0.04 2.97 3.29 3nrzC1 LEU 1167 H 0.09 0.06 -0.29 -0.55 8.37 7.68 3nrzC1 LEU 1167 HA -0.07 0.19 0.65 -0.75 4.35 4.37 3nrzC1 LEU 1167 HB2 -0.11 -0.04 0.05 -0.04 1.64 1.50 3nrzC1 LEU 1167 HB3 -0.29 0.01 0.04 -0.04 1.64 1.36 3nrzC1 LEU 1167 HG -0.06 0.00 -0.00 -0.04 1.64 1.54 3nrzC1 LEU 1167 HD13 -0.60 -0.00 0.01 -0.04 0.93 0.29 3nrzC1 LEU 1167 HD23 -0.91 0.02 0.00 -0.04 0.89 -0.04 3nrzC1 THR 1168 H 0.00 0.18 -0.09 -0.55 8.28 7.82 3nrzC1 THR 1168 HA -0.05 0.27 1.00 -0.75 4.39 4.85 3nrzC1 THR 1168 HB -0.03 0.02 0.09 -0.04 4.32 4.35 3nrzC1 THR 1168 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 3nrzC1 GLY 1169 H 0.02 0.51 0.15 -0.55 8.43 8.57 3nrzC1 GLY 1169 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 3nrzC1 GLY 1169 HA3 0.01 0.16 0.64 -0.51 4.01 4.31 3nrzC1 ASP 1170 H 0.01 -0.05 -0.36 -0.55 8.40 7.46 3nrzC1 ASP 1170 HA 0.04 0.12 0.56 -0.75 4.63 4.59 3nrzC1 ASP 1170 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 3nrzC1 ASP 1170 HB3 -0.00 -0.06 0.00 -0.04 2.70 2.60 3nrzC1 HIS 1171 H -0.07 0.26 0.24 -0.55 8.41 8.29 3nrzC1 HIS 1171 HA -0.02 0.18 0.82 -0.75 4.63 4.86 3nrzC1 HIS 1171 HB2 -0.04 0.03 -0.00 -0.04 3.26 3.21 3nrzC1 HIS 1171 HB3 -0.03 0.05 -0.20 -0.04 3.20 2.98 3nrzC1 HIS 1171 HD2 -0.05 -0.03 -0.40 -0.04 6.97 6.45 3nrzC1 HIS 1171 HE1 -0.05 0.08 -0.05 -0.04 7.75 7.69 3nrzC1 LYS 1172 H 0.03 0.64 0.36 -0.55 8.42 8.91 3nrzC1 LYS 1172 HA -0.17 0.21 0.92 -0.75 4.32 4.52 3nrzC1 LYS 1172 HB2 -0.04 -0.09 0.10 -0.04 1.87 1.81 3nrzC1 LYS 1172 HB3 -0.05 0.07 -0.06 -0.04 1.79 1.71 3nrzC1 LYS 1172 HG2 -0.05 0.05 -0.06 -0.04 1.46 1.36 3nrzC1 LYS 1172 HG3 -0.05 -0.06 -0.29 -0.04 1.46 1.03 3nrzC1 LYS 1172 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 3nrzC1 LYS 1172 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 3nrzC1 LYS 1172 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 3nrzC1 LYS 1172 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.83 3nrzC1 ASN 1173 H -0.10 0.29 0.08 -0.55 8.53 8.26 3nrzC1 ASN 1173 HA 0.03 0.10 0.86 -0.75 4.76 5.00 3nrzC1 ASN 1173 HB2 -0.05 0.13 -0.03 -0.04 2.88 2.89 3nrzC1 ASN 1173 HB3 -0.02 -0.07 -0.00 -0.04 2.79 2.66 3nrzC1 ASN 1173 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 3nrzC1 ASN 1173 HD22 -0.05 0.50 0.09 -0.04 7.74 8.24 3nrzC1 LEU 1174 H -0.02 0.65 0.40 -0.55 8.37 8.85 3nrzC1 LEU 1174 HA -0.04 0.08 0.46 -0.75 4.35 4.10 3nrzC1 LEU 1174 HB2 -0.06 0.04 -0.00 -0.04 1.64 1.58 3nrzC1 LEU 1174 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 3nrzC1 LEU 1174 HG -0.06 0.03 -0.14 -0.04 1.64 1.42 3nrzC1 LEU 1174 HD13 -0.15 0.00 -0.17 -0.04 0.93 0.57 3nrzC1 LEU 1174 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 3nrzC1 ARG 1175 H -0.03 0.32 0.27 -0.55 8.46 8.46 3nrzC1 ARG 1175 HA -0.02 0.30 0.83 -0.75 4.34 4.69 3nrzC1 ARG 1175 HB2 -0.02 0.08 -0.20 -0.04 1.90 1.72 3nrzC1 ARG 1175 HB3 -0.03 -0.07 -0.04 -0.04 1.80 1.61 3nrzC1 ARG 1175 HG2 -0.02 -0.04 -0.38 -0.04 1.67 1.19 3nrzC1 ARG 1175 HG3 -0.00 0.06 -0.02 -0.04 1.67 1.67 3nrzC1 ARG 1175 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 3nrzC1 ARG 1175 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.04 3nrzC1 THR 1176 H -0.02 0.72 0.40 -0.55 8.28 8.83 3nrzC1 THR 1176 HA -0.03 0.35 1.13 -0.75 4.39 5.08 3nrzC1 THR 1176 HB -0.28 -0.03 0.14 -0.04 4.32 4.11 3nrzC1 THR 1176 HG23 -0.47 -0.00 -0.17 -0.04 1.22 0.53 3nrzC1 ASP 1177 H -0.04 0.64 0.38 -0.55 8.40 8.83 3nrzC1 ASP 1177 HA -0.02 0.25 0.95 -0.75 4.63 5.05 3nrzC1 ASP 1177 HB2 -0.05 -0.07 0.13 -0.04 2.71 2.68 3nrzC1 ASP 1177 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.59 3nrzC1 ILE 1178 H -0.05 0.71 0.36 -0.55 8.25 8.73 3nrzC1 ILE 1178 HA -0.02 0.28 1.21 -0.75 4.18 4.89 3nrzC1 ILE 1178 HB -0.07 -0.04 0.16 -0.04 1.89 1.91 3nrzC1 ILE 1178 HG12 -0.10 0.02 -0.11 -0.04 1.49 1.25 3nrzC1 ILE 1178 HG13 -0.20 -0.05 -0.42 -0.04 1.21 0.49 3nrzC1 ILE 1178 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.72 3nrzC1 ILE 1178 HD13 -0.39 -0.01 -0.18 -0.04 0.88 0.26 3nrzC1 VAL 1179 H 0.01 0.68 0.35 -0.55 8.24 8.73 3nrzC1 VAL 1179 HA 0.00 0.27 0.91 -0.75 4.13 4.55 3nrzC1 VAL 1179 HB 0.02 0.01 0.17 -0.04 2.12 2.27 3nrzC1 VAL 1179 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3nrzC1 VAL 1179 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 3nrzC1 MET 1180 H 0.02 0.64 0.31 -0.55 8.47 8.89 3nrzC1 MET 1180 HA 0.07 0.17 1.13 -0.75 4.52 5.14 3nrzC1 MET 1180 HB2 0.03 0.02 0.10 -0.04 2.15 2.25 3nrzC1 MET 1180 HB3 0.05 0.03 -0.16 -0.04 2.03 1.91 3nrzC1 MET 1180 HG2 0.05 -0.03 -0.22 -0.04 2.63 2.38 3nrzC1 MET 1180 HG3 0.04 -0.03 -0.10 -0.04 2.56 2.44 3nrzC1 MET 1180 HE3 0.06 0.03 -0.20 -0.04 2.10 1.94 3nrzC1 ASP 1181 H 0.10 0.68 0.29 -0.55 8.40 8.92 3nrzC1 ASP 1181 HA 0.06 0.08 0.85 -0.75 4.63 4.87 3nrzC1 ASP 1181 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 3nrzC1 ASP 1181 HB3 0.19 -0.04 0.27 -0.04 2.70 3.08 3nrzC1 VAL 1182 H 0.03 0.31 0.11 -0.55 8.24 8.14 3nrzC1 VAL 1182 HA 0.05 0.21 0.80 -0.75 4.13 4.44 3nrzC1 VAL 1182 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 3nrzC1 VAL 1182 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 3nrzC1 VAL 1182 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 3nrzC1 GLY 1183 H 0.03 0.05 -0.19 -0.55 8.43 7.77 3nrzC1 GLY 1183 HA2 -0.01 0.49 0.31 -0.51 4.01 4.29 3nrzC1 GLY 1183 HA3 -0.03 0.07 0.40 -0.51 4.01 3.93 3nrzC1 SER 1184 H -0.02 0.70 0.19 -0.55 8.46 8.79 3nrzC1 SER 1184 HA -0.00 0.05 0.68 -0.75 4.49 4.46 3nrzC1 SER 1184 HB2 0.00 0.14 0.08 -0.04 3.95 4.12 3nrzC1 SER 1184 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 3nrzC1 SER 1185 H 0.00 0.16 -0.01 -0.55 8.46 8.06 3nrzC1 SER 1185 HA 0.01 0.01 0.23 -0.75 4.49 3.98 3nrzC1 SER 1185 HB2 0.00 0.07 -0.02 -0.04 3.95 3.97 3nrzC1 SER 1185 HB3 -0.00 0.08 0.03 -0.04 3.93 3.99 3nrzC1 LEU 1186 H 0.01 0.09 0.15 -0.55 8.37 8.08 3nrzC1 LEU 1186 HA 0.01 0.17 0.60 -0.75 4.35 4.37 3nrzC1 LEU 1186 HB2 0.02 -0.11 0.07 -0.04 1.64 1.57 3nrzC1 LEU 1186 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 3nrzC1 LEU 1186 HG 0.03 0.01 0.05 -0.04 1.64 1.69 3nrzC1 LEU 1186 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3nrzC1 LEU 1186 HD23 0.13 0.06 -0.04 -0.04 0.89 1.00 3nrzC1 ASN 1187 H 0.00 0.05 -0.38 -0.55 8.53 7.66 3nrzC1 ASN 1187 HA -0.00 0.41 0.54 -0.75 4.76 4.95 3nrzC1 ASN 1187 HB2 -0.00 0.14 -0.20 -0.04 2.88 2.78 3nrzC1 ASN 1187 HB3 0.00 -0.16 0.08 -0.04 2.79 2.67 3nrzC1 ASN 1187 HD21 0.00 0.51 0.09 -0.04 7.03 7.60 3nrzC1 ASN 1187 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.63 3nrzC1 PRO 1188 HA -0.00 0.02 0.35 -0.51 4.44 4.30 3nrzC1 PRO 1188 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.22 3nrzC1 PRO 1188 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3nrzC1 PRO 1188 HG2 -0.01 0.21 -0.01 -0.04 2.03 2.18 3nrzC1 PRO 1188 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 3nrzC1 PRO 1188 HD2 -0.01 0.06 -0.52 -0.04 3.68 3.17 3nrzC1 PRO 1188 HD3 -0.01 0.21 -0.42 -0.04 3.65 3.39 3nrzC1 ALA 1189 H -0.00 0.15 -0.28 -0.55 8.40 7.72 3nrzC1 ALA 1189 HA -0.01 0.15 0.47 -0.75 4.34 4.21 3nrzC1 ALA 1189 HB3 0.01 0.05 -0.04 -0.04 1.41 1.38 3nrzC1 ILE 1190 H 0.01 0.13 -0.19 -0.55 8.25 7.66 3nrzC1 ILE 1190 HA 0.04 0.07 0.42 -0.75 4.18 3.95 3nrzC1 ILE 1190 HB 0.01 0.06 0.11 -0.04 1.89 2.03 3nrzC1 ILE 1190 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 3nrzC1 ILE 1190 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.15 3nrzC1 ILE 1190 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 3nrzC1 ILE 1190 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3nrzC1 ASP 1191 H 0.01 0.56 -0.13 -0.55 8.40 8.29 3nrzC1 ASP 1191 HA 0.02 -0.03 0.34 -0.75 4.63 4.20 3nrzC1 ASP 1191 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 3nrzC1 ASP 1191 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 3nrzC1 ILE 1192 H -0.01 0.64 -0.14 -0.55 8.25 8.19 3nrzC1 ILE 1192 HA -0.03 0.01 0.45 -0.75 4.18 3.86 3nrzC1 ILE 1192 HB -0.03 0.10 0.17 -0.04 1.89 2.09 3nrzC1 ILE 1192 HG12 -0.04 -0.07 -0.06 -0.04 1.49 1.28 3nrzC1 ILE 1192 HG13 -0.02 0.03 0.07 -0.04 1.21 1.25 3nrzC1 ILE 1192 HG23 -0.09 -0.00 -0.09 -0.04 0.93 0.70 3nrzC1 ILE 1192 HD13 -0.04 0.00 -0.01 -0.04 0.88 0.79 3nrzC1 GLY 1193 H -0.00 0.51 -0.25 -0.55 8.43 8.13 3nrzC1 GLY 1193 HA2 -0.01 0.03 0.39 -0.51 4.01 3.90 3nrzC1 GLY 1193 HA3 0.02 0.07 0.30 -0.51 4.01 3.88 3nrzC1 GLN 1194 H 0.03 0.49 -0.18 -0.55 8.47 8.26 3nrzC1 GLN 1194 HA 0.07 -0.03 0.54 -0.75 4.36 4.18 3nrzC1 GLN 1194 HB2 0.03 0.13 0.08 -0.04 2.15 2.35 3nrzC1 GLN 1194 HB3 0.04 0.00 -0.12 -0.04 2.02 1.90 3nrzC1 GLN 1194 HG2 0.04 0.22 0.02 -0.04 2.40 2.65 3nrzC1 GLN 1194 HG3 0.03 -0.13 -0.06 -0.04 2.39 2.19 3nrzC1 GLN 1194 HE21 0.09 -0.09 -0.08 -0.04 6.97 6.85 3nrzC1 GLN 1194 HE22 0.07 0.11 -0.09 -0.04 7.69 7.74 3nrzC1 VAL 1195 H 0.02 0.52 -0.16 -0.55 8.24 8.07 3nrzC1 VAL 1195 HA 0.07 0.02 0.40 -0.75 4.13 3.86 3nrzC1 VAL 1195 HB -0.01 0.11 0.14 -0.04 2.12 2.32 3nrzC1 VAL 1195 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3nrzC1 VAL 1195 HG23 0.02 0.06 -0.03 -0.04 0.95 0.96 3nrzC1 GLU 1196 H -0.02 0.64 -0.05 -0.55 8.60 8.63 3nrzC1 GLU 1196 HA 0.13 0.03 0.30 -0.75 4.29 4.00 3nrzC1 GLU 1196 HB2 -0.05 0.05 0.12 -0.04 2.09 2.16 3nrzC1 GLU 1196 HB3 -0.07 -0.00 -0.04 -0.04 1.99 1.84 3nrzC1 GLU 1196 HG2 -0.81 -0.00 -0.05 -0.04 2.34 1.44 3nrzC1 GLU 1196 HG3 -0.24 0.05 0.03 -0.04 2.34 2.13 3nrzC1 GLY 1197 H 0.08 0.56 -0.20 -0.55 8.43 8.32 3nrzC1 GLY 1197 HA2 0.10 0.04 0.36 -0.51 4.01 3.99 3nrzC1 GLY 1197 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 3nrzC1 ALA 1198 H 0.12 0.63 -0.15 -0.55 8.40 8.45 3nrzC1 ALA 1198 HA 0.09 -0.05 0.41 -0.75 4.34 4.03 3nrzC1 ALA 1198 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 3nrzC1 PHE 1199 H 0.28 0.66 -0.21 -0.55 8.34 8.51 3nrzC1 PHE 1199 HA 0.06 0.02 0.30 -0.75 4.62 4.25 3nrzC1 PHE 1199 HB2 0.13 0.04 -0.02 -0.04 3.15 3.26 3nrzC1 PHE 1199 HB3 0.23 0.13 0.06 -0.04 3.06 3.44 3nrzC1 PHE 1199 HD2 0.01 0.02 -0.29 -0.04 7.28 6.97 3nrzC1 PHE 1199 HE2 -0.15 0.10 -0.20 -0.04 7.38 7.08 3nrzC1 PHE 1199 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.11 3nrzC1 VAL 1200 H 0.26 0.52 -0.22 -0.55 8.24 8.25 3nrzC1 VAL 1200 HA -0.01 0.03 0.47 -0.75 4.13 3.86 3nrzC1 VAL 1200 HB 0.10 0.08 0.12 -0.04 2.12 2.38 3nrzC1 VAL 1200 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 3nrzC1 VAL 1200 HG23 0.27 0.04 -0.00 -0.04 0.95 1.22 3nrzC1 GLN 1201 H 0.00 0.52 -0.13 -0.55 8.47 8.32 3nrzC1 GLN 1201 HA -0.10 0.04 0.53 -0.75 4.36 4.08 3nrzC1 GLN 1201 HB2 -0.01 0.12 0.21 -0.04 2.15 2.43 3nrzC1 GLN 1201 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.89 3nrzC1 GLN 1201 HG2 -0.13 0.02 0.06 -0.04 2.40 2.31 3nrzC1 GLN 1201 HG3 -0.09 0.13 0.07 -0.04 2.39 2.46 3nrzC1 GLN 1201 HE21 -0.96 -0.16 0.01 -0.04 6.97 5.83 3nrzC1 GLN 1201 HE22 -0.42 0.15 0.01 -0.04 7.69 7.39 3nrzC1 GLY 1202 H -0.11 0.47 -0.27 -0.55 8.43 7.97 3nrzC1 GLY 1202 HA2 -0.25 -0.04 0.46 -0.51 4.01 3.68 3nrzC1 GLY 1202 HA3 -0.11 0.25 0.38 -0.51 4.01 4.03 3nrzC1 LEU 1203 H -0.34 0.68 0.09 -0.55 8.37 8.26 3nrzC1 LEU 1203 HA -0.14 0.04 0.47 -0.75 4.35 3.97 3nrzC1 LEU 1203 HB2 -0.40 -0.00 0.15 -0.04 1.64 1.34 3nrzC1 LEU 1203 HB3 -0.17 0.17 0.23 -0.04 1.64 1.83 3nrzC1 LEU 1203 HG -0.08 -0.00 -0.16 -0.04 1.64 1.36 3nrzC1 LEU 1203 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3nrzC1 LEU 1203 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 3nrzC1 GLY 1204 H -0.15 0.55 -0.28 -0.55 8.43 8.00 3nrzC1 GLY 1204 HA2 -0.14 0.00 0.40 -0.51 4.01 3.76 3nrzC1 GLY 1204 HA3 -0.16 0.07 0.34 -0.51 4.01 3.74 3nrzC1 LEU 1205 H -0.30 0.54 -0.04 -0.55 8.37 8.02 3nrzC1 LEU 1205 HA -0.35 0.03 0.37 -0.75 4.35 3.64 3nrzC1 LEU 1205 HB2 -0.54 -0.03 0.10 -0.04 1.64 1.13 3nrzC1 LEU 1205 HB3 -0.90 0.08 0.16 -0.04 1.64 0.94 3nrzC1 LEU 1205 HG -1.20 0.03 -0.30 -0.04 1.64 0.12 3nrzC1 LEU 1205 HD13 -0.44 0.01 -0.08 -0.04 0.93 0.38 3nrzC1 LEU 1205 HD23 -0.73 -0.04 -0.11 -0.04 0.89 -0.03 3nrzC1 PHE 1206 H -0.27 0.58 -0.20 -0.55 8.34 7.89 3nrzC1 PHE 1206 HA -0.24 0.08 0.64 -0.75 4.62 4.35 3nrzC1 PHE 1206 HB2 -0.14 0.11 -0.03 -0.04 3.15 3.05 3nrzC1 PHE 1206 HB3 -0.07 -0.07 0.08 -0.04 3.06 2.96 3nrzC1 PHE 1206 HD2 -0.55 0.06 -0.19 -0.04 7.28 6.56 3nrzC1 PHE 1206 HE2 -0.38 -0.02 -0.05 -0.04 7.38 6.89 3nrzC1 PHE 1206 HZ 0.18 -0.05 -0.06 -0.04 7.32 7.34 3nrzC1 THR 1207 H -0.05 0.29 -0.21 -0.55 8.28 7.77 3nrzC1 THR 1207 HA 0.04 0.08 1.01 -0.75 4.39 4.76 3nrzC1 THR 1207 HB 0.01 0.05 0.02 -0.04 4.32 4.35 3nrzC1 THR 1207 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 3nrzC1 LEU 1208 H -0.09 0.37 0.19 -0.55 8.37 8.29 3nrzC1 LEU 1208 HA -0.06 0.19 0.98 -0.75 4.35 4.70 3nrzC1 LEU 1208 HB2 -0.12 -0.07 0.09 -0.04 1.64 1.51 3nrzC1 LEU 1208 HB3 -0.17 0.21 -0.08 -0.04 1.64 1.56 3nrzC1 LEU 1208 HG -0.10 -0.02 -0.13 -0.04 1.64 1.35 3nrzC1 LEU 1208 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.73 3nrzC1 LEU 1208 HD23 -0.08 -0.03 -0.18 -0.04 0.89 0.56 3nrzC1 GLU 1209 H -0.17 0.54 0.25 -0.55 8.60 8.68 3nrzC1 GLU 1209 HA -0.51 0.03 0.37 -0.75 4.29 3.42 3nrzC1 GLU 1209 HB2 -0.19 0.08 -0.03 -0.04 2.09 1.91 3nrzC1 GLU 1209 HB3 -0.21 -0.13 -0.09 -0.04 1.99 1.51 3nrzC1 GLU 1209 HG2 -0.62 0.05 -0.25 -0.04 2.34 1.48 3nrzC1 GLU 1209 HG3 -0.27 -0.00 0.03 -0.04 2.34 2.05 3nrzC1 GLU 1210 H -0.24 0.16 0.17 -0.55 8.60 8.15 3nrzC1 GLU 1210 HA 0.07 0.17 0.91 -0.75 4.29 4.68 3nrzC1 GLU 1210 HB2 -0.02 0.08 -0.32 -0.04 2.09 1.80 3nrzC1 GLU 1210 HB3 0.00 -0.01 0.07 -0.04 1.99 2.00 3nrzC1 GLU 1210 HG2 0.10 0.04 -0.26 -0.04 2.34 2.18 3nrzC1 GLU 1210 HG3 0.08 0.05 0.02 -0.04 2.34 2.44 3nrzC1 LEU 1211 H 0.18 0.18 0.08 -0.55 8.37 8.26 3nrzC1 LEU 1211 HA 0.14 0.13 0.79 -0.75 4.35 4.66 3nrzC1 LEU 1211 HB2 0.20 -0.03 0.04 -0.04 1.64 1.80 3nrzC1 LEU 1211 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.47 3nrzC1 LEU 1211 HG 0.23 -0.03 -0.23 -0.04 1.64 1.57 3nrzC1 LEU 1211 HD13 0.10 -0.02 -0.23 -0.04 0.93 0.74 3nrzC1 LEU 1211 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.61 3nrzC1 HIS 1212 H -0.02 0.14 0.23 -0.55 8.41 8.21 3nrzC1 HIS 1212 HA 0.11 0.18 0.89 -0.75 4.63 5.05 3nrzC1 HIS 1212 HB2 0.07 0.10 -0.19 -0.04 3.26 3.21 3nrzC1 HIS 1212 HB3 0.07 -0.05 0.07 -0.04 3.20 3.25 3nrzC1 HIS 1212 HD2 0.13 -0.00 0.07 -0.04 6.97 7.13 3nrzC1 HIS 1212 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.68 3nrzC1 TYR 1213 H 0.04 0.27 0.15 -0.55 8.29 8.20 3nrzC1 TYR 1213 HA -0.27 0.16 0.77 -0.75 4.56 4.46 3nrzC1 TYR 1213 HB2 -0.07 0.01 -0.06 -0.04 3.06 2.90 3nrzC1 TYR 1213 HB3 -0.12 -0.00 -0.21 -0.04 2.98 2.61 3nrzC1 TYR 1213 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.85 3nrzC1 TYR 1213 HE2 0.03 0.02 -0.11 -0.04 6.85 6.75 3nrzC1 SER 1214 H -0.44 0.65 0.21 -0.55 8.46 8.34 3nrzC1 SER 1214 HA -0.00 0.19 0.63 -0.75 4.49 4.54 3nrzC1 SER 1214 HB2 -0.00 0.07 0.16 -0.04 3.95 4.13 3nrzC1 SER 1214 HB3 -0.38 0.15 0.15 -0.04 3.93 3.81 3nrzC1 PRO 1215 HA 0.01 0.11 0.44 -0.51 4.44 4.48 3nrzC1 PRO 1215 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 3nrzC1 PRO 1215 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3nrzC1 PRO 1215 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 3nrzC1 PRO 1215 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 3nrzC1 PRO 1215 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 3nrzC1 PRO 1215 HD3 0.07 0.18 0.24 -0.04 3.65 4.10 3nrzC1 GLU 1216 H -0.01 0.07 -0.33 -0.55 8.60 7.79 3nrzC1 GLU 1216 HA -0.01 0.17 0.56 -0.75 4.29 4.25 3nrzC1 GLU 1216 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 3nrzC1 GLU 1216 HB3 -0.02 0.01 0.14 -0.04 1.99 2.07 3nrzC1 GLU 1216 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 3nrzC1 GLU 1216 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 3nrzC1 GLY 1217 H -0.02 0.51 -0.55 -0.55 8.43 7.83 3nrzC1 GLY 1217 HA2 -0.03 0.04 0.18 -0.51 4.01 3.69 3nrzC1 GLY 1217 HA3 -0.03 0.13 0.43 -0.51 4.01 4.03 3nrzC1 SER 1218 H -0.05 -0.01 -0.16 -0.55 8.46 7.70 3nrzC1 SER 1218 HA 0.02 0.17 0.79 -0.75 4.49 4.71 3nrzC1 SER 1218 HB2 -0.04 0.05 -0.08 -0.04 3.95 3.84 3nrzC1 SER 1218 HB3 -0.13 -0.09 0.03 -0.04 3.93 3.69 3nrzC1 LEU 1219 H 0.01 0.16 0.12 -0.55 8.37 8.11 3nrzC1 LEU 1219 HA -0.48 0.05 0.39 -0.75 4.35 3.56 3nrzC1 LEU 1219 HB2 -0.07 0.01 0.08 -0.04 1.64 1.61 3nrzC1 LEU 1219 HB3 -0.07 0.01 0.06 -0.04 1.64 1.61 3nrzC1 LEU 1219 HG -0.16 -0.05 -0.30 -0.04 1.64 1.09 3nrzC1 LEU 1219 HD13 -0.60 0.02 -0.03 -0.04 0.93 0.28 3nrzC1 LEU 1219 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 3nrzC1 HIS 1220 H -0.23 0.83 0.50 -0.55 8.41 8.96 3nrzC1 HIS 1220 HA -0.02 0.13 0.72 -0.75 4.63 4.70 3nrzC1 HIS 1220 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 3nrzC1 HIS 1220 HB3 0.06 -0.02 -0.03 -0.04 3.20 3.17 3nrzC1 HIS 1220 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 3nrzC1 HIS 1220 HE1 -0.07 -0.03 -0.06 -0.04 7.75 7.55 3nrzC1 THR 1221 H -0.03 0.12 0.06 -0.55 8.28 7.88 3nrzC1 THR 1221 HA 0.10 0.10 0.51 -0.75 4.39 4.34 3nrzC1 THR 1221 HB 0.21 0.05 -0.06 -0.04 4.32 4.48 3nrzC1 THR 1221 HG23 0.16 0.07 0.08 -0.04 1.22 1.48 3nrzC1 ARG 1222 H 0.07 0.20 0.11 -0.55 8.46 8.29 3nrzC1 ARG 1222 HA -0.00 0.19 0.77 -0.75 4.34 4.55 3nrzC1 ARG 1222 HB2 0.04 0.02 -0.01 -0.04 1.90 1.91 3nrzC1 ARG 1222 HB3 0.02 -0.06 0.16 -0.04 1.80 1.88 3nrzC1 ARG 1222 HG2 -0.02 0.00 -0.45 -0.04 1.67 1.17 3nrzC1 ARG 1222 HG3 0.02 0.10 -0.59 -0.04 1.67 1.15 3nrzC1 ARG 1222 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 3nrzC1 ARG 1222 HD3 0.02 0.05 -0.03 -0.04 3.22 3.21 3nrzC1 GLY 1223 H 0.14 0.26 0.02 -0.55 8.43 8.30 3nrzC1 GLY 1223 HA2 0.17 0.12 0.37 -0.51 4.01 4.15 3nrzC1 GLY 1223 HA3 0.11 0.06 0.37 -0.51 4.01 4.04 3nrzC1 PRO 1224 HA 0.11 0.37 0.49 -0.51 4.44 4.91 3nrzC1 PRO 1224 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 3nrzC1 PRO 1224 HB3 0.15 0.06 0.14 -0.04 2.02 2.33 3nrzC1 PRO 1224 HG2 0.14 0.04 0.10 -0.04 2.03 2.26 3nrzC1 PRO 1224 HG3 0.27 0.07 0.10 -0.04 2.03 2.43 3nrzC1 PRO 1224 HD2 0.16 0.09 0.25 -0.04 3.68 4.14 3nrzC1 PRO 1224 HD3 0.36 0.14 0.18 -0.04 3.65 4.29 3nrzC1 SER 1225 H 0.09 0.02 -0.35 -0.55 8.46 7.67 3nrzC1 SER 1225 HA 0.03 0.14 0.42 -0.75 4.49 4.33 3nrzC1 SER 1225 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 3nrzC1 SER 1225 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 3nrzC1 THR 1226 H 0.10 0.19 -0.20 -0.55 8.28 7.82 3nrzC1 THR 1226 HA 0.04 0.27 0.85 -0.75 4.39 4.80 3nrzC1 THR 1226 HB 0.09 0.02 0.09 -0.04 4.32 4.47 3nrzC1 THR 1226 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 3nrzC1 TYR 1227 H 0.15 0.27 -0.05 -0.55 8.29 8.11 3nrzC1 TYR 1227 HA -0.01 0.17 0.79 -0.75 4.56 4.76 3nrzC1 TYR 1227 HB2 0.06 -0.06 -0.20 -0.04 3.06 2.82 3nrzC1 TYR 1227 HB3 0.11 -0.04 -0.08 -0.04 2.98 2.93 3nrzC1 TYR 1227 HD2 -0.02 0.08 -0.20 -0.04 7.15 6.96 3nrzC1 TYR 1227 HE2 0.01 0.03 -0.27 -0.04 6.85 6.58 3nrzC1 LYS 1228 H -0.42 0.22 0.01 -0.55 8.42 7.67 3nrzC1 LYS 1228 HA -0.21 0.17 0.68 -0.75 4.32 4.22 3nrzC1 LYS 1228 HB2 -0.20 0.08 0.09 -0.04 1.87 1.80 3nrzC1 LYS 1228 HB3 -0.15 0.04 -0.06 -0.04 1.79 1.58 3nrzC1 LYS 1228 HG2 -0.10 -0.01 -0.14 -0.04 1.46 1.17 3nrzC1 LYS 1228 HG3 -0.08 0.00 -0.06 -0.04 1.46 1.28 3nrzC1 LYS 1228 HD2 -0.09 0.10 -0.40 -0.04 1.69 1.26 3nrzC1 LYS 1228 HD3 -0.04 0.01 -0.43 -0.04 1.68 1.18 3nrzC1 LYS 1228 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.80 3nrzC1 LYS 1228 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 3nrzC1 ILE 1229 H -0.35 0.15 0.11 -0.55 8.25 7.61 3nrzC1 ILE 1229 HA -0.27 0.10 0.67 -0.75 4.18 3.93 3nrzC1 ILE 1229 HB -0.19 0.03 0.08 -0.04 1.89 1.77 3nrzC1 ILE 1229 HG12 -0.55 -0.05 0.04 -0.04 1.49 0.88 3nrzC1 ILE 1229 HG13 -0.23 0.15 -0.22 -0.04 1.21 0.86 3nrzC1 ILE 1229 HG23 -0.28 -0.00 -0.12 -0.04 0.93 0.49 3nrzC1 ILE 1229 HD13 -0.24 -0.01 -0.01 -0.04 0.88 0.57 3nrzC1 PRO 1230 HA -0.10 0.02 0.41 -0.51 4.44 4.26 3nrzC1 PRO 1230 HB2 -0.09 -0.04 -0.03 -0.04 2.28 2.08 3nrzC1 PRO 1230 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.95 3nrzC1 PRO 1230 HG2 -0.10 0.22 0.04 -0.04 2.03 2.15 3nrzC1 PRO 1230 HG3 -0.11 0.06 -0.00 -0.04 2.03 1.93 3nrzC1 PRO 1230 HD2 -0.13 0.06 0.14 -0.04 3.68 3.71 3nrzC1 PRO 1230 HD3 -0.16 0.10 0.20 -0.04 3.65 3.74 3nrzC1 ALA 1231 H -0.06 0.10 0.16 -0.55 8.40 8.06 3nrzC1 ALA 1231 HA -0.03 0.20 0.75 -0.75 4.34 4.51 3nrzC1 ALA 1231 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3nrzC1 PHE 1232 H 0.27 0.17 0.14 -0.55 8.34 8.37 3nrzC1 PHE 1232 HA 0.01 0.09 0.35 -0.75 4.62 4.32 3nrzC1 PHE 1232 HB2 -0.00 -0.05 0.15 -0.04 3.15 3.21 3nrzC1 PHE 1232 HB3 0.00 0.08 -0.03 -0.04 3.06 3.08 3nrzC1 PHE 1232 HD2 0.01 0.00 0.06 -0.04 7.28 7.31 3nrzC1 PHE 1232 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 3nrzC1 PHE 1232 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 3nrzC1 GLY 1233 H 0.13 0.03 -0.17 -0.55 8.43 7.87 3nrzC1 GLY 1233 HA2 0.05 0.13 0.40 -0.51 4.01 4.08 3nrzC1 GLY 1233 HA3 0.03 0.00 0.26 -0.51 4.01 3.79 3nrzC1 SER 1234 H -0.00 0.48 -0.49 -0.55 8.46 7.89 3nrzC1 SER 1234 HA -0.07 0.12 0.47 -0.75 4.49 4.26 3nrzC1 SER 1234 HB2 -0.06 0.09 0.04 -0.04 3.95 3.98 3nrzC1 SER 1234 HB3 -0.07 0.02 0.04 -0.04 3.93 3.88 3nrzC1 ILE 1235 H -0.01 0.23 -0.18 -0.55 8.25 7.74 3nrzC1 ILE 1235 HA -0.10 0.03 0.27 -0.75 4.18 3.62 3nrzC1 ILE 1235 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 3nrzC1 ILE 1235 HG12 0.05 0.20 0.07 -0.04 1.49 1.77 3nrzC1 ILE 1235 HG13 0.05 0.15 -0.27 -0.04 1.21 1.10 3nrzC1 ILE 1235 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 3nrzC1 ILE 1235 HD13 0.19 -0.04 -0.04 -0.04 0.88 0.95 3nrzC1 PRO 1236 HA -0.07 0.24 0.22 -0.51 4.44 4.32 3nrzC1 PRO 1236 HB2 -0.19 0.06 -0.24 -0.04 2.28 1.88 3nrzC1 PRO 1236 HB3 -0.11 -0.09 -0.25 -0.04 2.02 1.53 3nrzC1 PRO 1236 HG2 -0.61 -0.03 -0.01 -0.04 2.03 1.34 3nrzC1 PRO 1236 HG3 -0.14 0.02 -0.03 -0.04 2.03 1.85 3nrzC1 PRO 1236 HD2 -0.89 0.05 0.08 -0.04 3.68 2.88 3nrzC1 PRO 1236 HD3 -0.26 0.11 0.14 -0.04 3.65 3.60 3nrzC1 THR 1237 H -0.03 0.39 0.16 -0.55 8.28 8.25 3nrzC1 THR 1237 HA 0.02 0.04 0.41 -0.75 4.39 4.10 3nrzC1 THR 1237 HB -0.01 0.19 0.28 -0.04 4.32 4.73 3nrzC1 THR 1237 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.12 3nrzC1 GLU 1238 H 0.00 0.42 0.06 -0.55 8.60 8.53 3nrzC1 GLU 1238 HA 0.05 0.13 0.83 -0.75 4.29 4.55 3nrzC1 GLU 1238 HB2 0.00 0.04 0.23 -0.04 2.09 2.33 3nrzC1 GLU 1238 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 3nrzC1 GLU 1238 HG2 0.01 0.04 -0.14 -0.04 2.34 2.22 3nrzC1 GLU 1238 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 3nrzC1 PHE 1239 H 0.13 0.23 -0.01 -0.55 8.34 8.14 3nrzC1 PHE 1239 HA -0.09 0.12 0.87 -0.75 4.62 4.77 3nrzC1 PHE 1239 HB2 -0.03 0.24 -0.29 -0.04 3.15 3.03 3nrzC1 PHE 1239 HB3 -0.04 -0.03 0.09 -0.04 3.06 3.05 3nrzC1 PHE 1239 HD2 -0.11 0.08 -0.06 -0.04 7.28 7.15 3nrzC1 PHE 1239 HE2 -0.28 -0.03 -0.10 -0.04 7.38 6.93 3nrzC1 PHE 1239 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3nrzC1 ARG 1240 H 0.11 0.78 0.32 -0.55 8.46 9.12 3nrzC1 ARG 1240 HA -0.07 0.18 1.08 -0.75 4.34 4.77 3nrzC1 ARG 1240 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.95 3nrzC1 ARG 1240 HB3 -0.03 0.01 0.00 -0.04 1.80 1.75 3nrzC1 ARG 1240 HG2 -0.00 0.03 -0.24 -0.04 1.67 1.42 3nrzC1 ARG 1240 HG3 0.01 0.03 -0.17 -0.04 1.67 1.51 3nrzC1 ARG 1240 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 3nrzC1 ARG 1240 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3nrzC1 VAL 1241 H -0.13 0.24 0.20 -0.55 8.24 8.00 3nrzC1 VAL 1241 HA -0.08 0.22 1.11 -0.75 4.13 4.63 3nrzC1 VAL 1241 HB -0.16 -0.02 0.08 -0.04 2.12 1.98 3nrzC1 VAL 1241 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 3nrzC1 VAL 1241 HG23 -0.27 -0.00 -0.21 -0.04 0.95 0.43 3nrzC1 SER 1242 H -0.04 0.67 0.34 -0.55 8.46 8.90 3nrzC1 SER 1242 HA -0.03 0.15 0.89 -0.75 4.49 4.74 3nrzC1 SER 1242 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.98 3nrzC1 SER 1242 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.90 3nrzC1 LEU 1243 H -0.01 0.19 0.14 -0.55 8.37 8.13 3nrzC1 LEU 1243 HA 0.01 0.20 1.03 -0.75 4.35 4.83 3nrzC1 LEU 1243 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 3nrzC1 LEU 1243 HB3 0.01 0.05 0.08 -0.04 1.64 1.73 3nrzC1 LEU 1243 HG -0.01 -0.01 -0.06 -0.04 1.64 1.51 3nrzC1 LEU 1243 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3nrzC1 LEU 1243 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 3nrzC1 LEU 1244 H 0.02 0.63 0.24 -0.55 8.37 8.71 3nrzC1 LEU 1244 HA 0.01 0.01 0.34 -0.75 4.35 3.95 3nrzC1 LEU 1244 HB2 0.03 -0.03 -0.13 -0.04 1.64 1.47 3nrzC1 LEU 1244 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 3nrzC1 LEU 1244 HG 0.02 0.22 -0.12 -0.04 1.64 1.72 3nrzC1 LEU 1244 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 3nrzC1 LEU 1244 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3nrzC1 ARG 1245 H 0.01 0.09 0.15 -0.55 8.46 8.15 3nrzC1 ARG 1245 HA 0.00 0.12 0.66 -0.75 4.34 4.37 3nrzC1 ARG 1245 HB2 0.00 -0.00 0.06 -0.04 1.90 1.93 3nrzC1 ARG 1245 HB3 0.00 -0.01 0.07 -0.04 1.80 1.83 3nrzC1 ARG 1245 HG2 -0.00 0.03 -0.00 -0.04 1.67 1.66 3nrzC1 ARG 1245 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 3nrzC1 ARG 1245 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3nrzC1 ARG 1245 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 3nrzC1 ASP 1246 H 0.00 0.13 0.10 -0.55 8.40 8.08 3nrzC1 ASP 1246 HA 0.00 0.01 0.31 -0.75 4.63 4.20 3nrzC1 ASP 1246 HB2 0.01 0.11 -0.12 -0.04 2.71 2.66 3nrzC1 ASP 1246 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 3nrzC1 CYS 1247 H 0.00 0.07 -0.31 -0.55 8.50 7.71 3nrzC1 CYS 1247 HA 0.01 0.19 0.59 -0.75 4.58 4.61 3nrzC1 CYS 1247 HB2 0.02 -0.04 0.06 -0.04 2.97 2.97 3nrzC1 CYS 1247 HB3 0.01 0.12 -0.17 -0.04 2.97 2.89 3nrzC1 PRO 1248 HA -0.02 0.04 0.48 -0.51 4.44 4.42 3nrzC1 PRO 1248 HB2 -0.02 0.04 -0.11 -0.04 2.28 2.14 3nrzC1 PRO 1248 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3nrzC1 PRO 1248 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 3nrzC1 PRO 1248 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 3nrzC1 PRO 1248 HD2 -0.00 0.21 -0.18 -0.04 3.68 3.67 3nrzC1 PRO 1248 HD3 -0.00 0.02 -0.07 -0.04 3.65 3.56 3nrzC1 ASN 1249 H -0.07 0.58 0.29 -0.55 8.53 8.79 3nrzC1 ASN 1249 HA -0.11 0.13 0.85 -0.75 4.76 4.88 3nrzC1 ASN 1249 HB2 -0.19 0.01 -0.06 -0.04 2.88 2.59 3nrzC1 ASN 1249 HB3 -0.20 0.19 -0.19 -0.04 2.79 2.54 3nrzC1 ASN 1249 HD21 -1.57 -0.08 -0.14 -0.04 7.03 5.20 3nrzC1 ASN 1249 HD22 -0.62 0.50 0.06 -0.04 7.74 7.64 3nrzC1 LYS 1250 H -0.08 0.24 0.09 -0.55 8.42 8.12 3nrzC1 LYS 1250 HA -0.06 0.09 0.37 -0.75 4.32 3.96 3nrzC1 LYS 1250 HB2 -0.05 0.01 0.02 -0.04 1.87 1.81 3nrzC1 LYS 1250 HB3 -0.04 0.03 0.08 -0.04 1.79 1.83 3nrzC1 LYS 1250 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 3nrzC1 LYS 1250 HG3 -0.04 0.02 0.05 -0.04 1.46 1.46 3nrzC1 LYS 1250 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 3nrzC1 LYS 1250 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 3nrzC1 LYS 1250 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3nrzC1 LYS 1250 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 3nrzC1 LYS 1251 H -0.20 -0.00 -0.41 -0.55 8.42 7.25 3nrzC1 LYS 1251 HA -0.06 0.18 0.45 -0.75 4.32 4.14 3nrzC1 LYS 1251 HB2 -0.39 -0.06 -0.06 -0.04 1.87 1.33 3nrzC1 LYS 1251 HB3 -0.56 0.02 0.05 -0.04 1.79 1.26 3nrzC1 LYS 1251 HG2 -0.14 -0.11 -0.07 -0.04 1.46 1.10 3nrzC1 LYS 1251 HG3 -0.18 0.03 0.02 -0.04 1.46 1.30 3nrzC1 LYS 1251 HD2 -0.53 0.15 0.06 -0.04 1.69 1.33 3nrzC1 LYS 1251 HD3 -0.16 -0.01 0.01 -0.04 1.68 1.48 3nrzC1 LYS 1251 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.82 3nrzC1 LYS 1251 HE3 -0.05 0.05 0.06 -0.04 2.99 3.00 3nrzC1 ALA 1252 H -0.16 0.33 -0.24 -0.55 8.40 7.78 3nrzC1 ALA 1252 HA -0.03 0.21 0.90 -0.75 4.34 4.67 3nrzC1 ALA 1252 HB3 -0.05 0.05 -0.11 -0.04 1.41 1.26 3nrzC1 ILE 1253 H -0.15 0.09 0.09 -0.55 8.25 7.72 3nrzC1 ILE 1253 HA -0.37 0.07 0.30 -0.75 4.18 3.42 3nrzC1 ILE 1253 HB -0.28 0.06 0.07 -0.04 1.89 1.71 3nrzC1 ILE 1253 HG12 -0.21 -0.05 -0.12 -0.04 1.49 1.07 3nrzC1 ILE 1253 HG13 -0.51 0.06 -0.23 -0.04 1.21 0.49 3nrzC1 ILE 1253 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3nrzC1 ILE 1253 HD13 -0.66 0.01 -0.10 -0.04 0.88 0.09 3nrzC1 TYR 1254 H -0.46 0.17 0.16 -0.55 8.29 7.61 3nrzC1 TYR 1254 HA -0.09 0.07 0.33 -0.75 4.56 4.11 3nrzC1 TYR 1254 HB2 -0.06 0.01 -0.07 -0.04 3.06 2.90 3nrzC1 TYR 1254 HB3 -0.05 0.06 0.16 -0.04 2.98 3.11 3nrzC1 TYR 1254 HD2 -0.05 -0.01 -0.02 -0.04 7.15 7.02 3nrzC1 TYR 1254 HE2 0.03 0.03 0.02 -0.04 6.85 6.88 3nrzC1 ALA 1255 H -0.06 0.41 -0.19 -0.55 8.40 8.02 3nrzC1 ALA 1255 HA -0.07 0.56 0.39 -0.75 4.34 4.47 3nrzC1 ALA 1255 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.34 3nrzC1 SER 1256 H -0.03 0.36 -0.48 -0.55 8.46 7.76 3nrzC1 SER 1256 HA -0.02 0.14 0.48 -0.75 4.49 4.33 3nrzC1 SER 1256 HB2 0.01 -0.15 0.04 -0.04 3.95 3.81 3nrzC1 SER 1256 HB3 0.02 0.16 0.03 -0.04 3.93 4.09 3nrzC1 LYS 1257 H 0.00 0.46 0.02 -0.55 8.42 8.35 3nrzC1 LYS 1257 HA 0.02 0.09 0.45 -0.75 4.32 4.13 3nrzC1 LYS 1257 HB2 0.05 -0.08 -0.26 -0.04 1.87 1.54 3nrzC1 LYS 1257 HB3 0.21 0.03 -0.04 -0.04 1.79 1.95 3nrzC1 LYS 1257 HG2 -0.39 0.03 -0.10 -0.04 1.46 0.97 3nrzC1 LYS 1257 HG3 -0.09 -0.02 -0.48 -0.04 1.46 0.82 3nrzC1 LYS 1257 HD2 0.06 -0.07 -0.16 -0.04 1.69 1.48 3nrzC1 LYS 1257 HD3 0.15 0.02 -0.02 -0.04 1.68 1.80 3nrzC1 LYS 1257 HE2 -0.13 -0.06 -0.01 -0.04 2.99 2.75 3nrzC1 LYS 1257 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3nrzC1 ALA 1258 H 0.32 0.13 0.03 -0.55 8.40 8.33 3nrzC1 ALA 1258 HA 0.05 -0.06 0.47 -0.75 4.34 4.05 3nrzC1 ALA 1258 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 3nrzC1 VAL 1259 H 0.01 -0.09 0.24 -0.55 8.24 7.86 3nrzC1 VAL 1259 HA 0.00 0.27 0.79 -0.75 4.13 4.44 3nrzC1 VAL 1259 HB 0.02 0.14 -0.13 -0.04 2.12 2.11 3nrzC1 VAL 1259 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 3nrzC1 VAL 1259 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3nrzC1 GLY 1260 H -0.02 -0.06 0.15 -0.55 8.43 7.96 3nrzC1 GLY 1260 HA2 0.02 0.12 0.23 -0.51 4.01 3.86 3nrzC1 GLY 1260 HA3 -0.01 -0.14 0.35 -0.51 4.01 3.70 3nrzC1 GLU 1261 H -0.16 0.01 -0.11 -0.55 8.60 7.80 3nrzC1 GLU 1261 HA -0.10 0.16 0.53 -0.75 4.29 4.14 3nrzC1 GLU 1261 HB2 -0.53 0.10 -0.05 -0.04 2.09 1.57 3nrzC1 GLU 1261 HB3 -0.53 0.06 -0.11 -0.04 1.99 1.38 3nrzC1 GLU 1261 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.23 3nrzC1 GLU 1261 HG3 -0.04 -0.12 -0.10 -0.04 2.34 2.04 3nrzC1 PRO 1262 HA -0.56 0.04 0.22 -0.51 4.44 3.63 3nrzC1 PRO 1262 HB2 -0.05 0.12 -0.16 -0.04 2.28 2.15 3nrzC1 PRO 1262 HB3 -0.00 0.07 -0.15 -0.04 2.02 1.90 3nrzC1 PRO 1262 HG2 -0.05 0.19 -0.18 -0.04 2.03 1.96 3nrzC1 PRO 1262 HG3 -0.16 0.05 -0.10 -0.04 2.03 1.78 3nrzC1 PRO 1262 HD2 -0.16 0.06 -0.55 -0.04 3.68 2.99 3nrzC1 PRO 1262 HD3 -0.38 -0.11 -0.07 -0.04 3.65 3.05 3nrzC1 PRO 1263 HA 0.11 0.10 0.34 -0.51 4.44 4.49 3nrzC1 PRO 1263 HB2 0.12 0.08 -0.08 -0.04 2.28 2.36 3nrzC1 PRO 1263 HB3 0.11 0.01 -0.01 -0.04 2.02 2.09 3nrzC1 PRO 1263 HG2 0.05 0.11 -0.14 -0.04 2.03 2.00 3nrzC1 PRO 1263 HG3 0.04 -0.02 -0.10 -0.04 2.03 1.91 3nrzC1 PRO 1263 HD2 -0.03 0.16 -0.51 -0.04 3.68 3.27 3nrzC1 PRO 1263 HD3 -0.05 0.04 -0.31 -0.04 3.65 3.28 3nrzC1 LEU 1264 H 0.01 0.50 -0.36 -0.55 8.37 7.97 3nrzC1 LEU 1264 HA 0.06 0.15 -0.15 -0.75 4.35 3.66 3nrzC1 LEU 1264 HB2 0.04 -0.04 0.06 -0.04 1.64 1.65 3nrzC1 LEU 1264 HB3 0.04 -0.01 0.01 -0.04 1.64 1.65 3nrzC1 LEU 1264 HG -0.03 0.04 0.01 -0.04 1.64 1.62 3nrzC1 LEU 1264 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 3nrzC1 LEU 1264 HD23 -0.04 -0.00 -0.26 -0.04 0.89 0.55 3nrzC1 PHE 1265 H 0.23 0.21 -0.28 -0.55 8.34 7.95 3nrzC1 PHE 1265 HA 0.25 0.07 0.34 -0.75 4.62 4.53 3nrzC1 PHE 1265 HB2 0.13 -0.07 0.01 -0.04 3.15 3.18 3nrzC1 PHE 1265 HB3 0.11 0.08 -0.05 -0.04 3.06 3.16 3nrzC1 PHE 1265 HD2 0.18 -0.00 -0.09 -0.04 7.28 7.32 3nrzC1 PHE 1265 HE2 0.04 0.10 -0.11 -0.04 7.38 7.37 3nrzC1 PHE 1265 HZ -0.04 0.09 -0.18 -0.04 7.32 7.15 3nrzC1 LEU 1266 H 0.15 0.31 -0.53 -0.55 8.37 7.75 3nrzC1 LEU 1266 HA -0.10 0.07 0.30 -0.75 4.35 3.86 3nrzC1 LEU 1266 HB2 0.32 0.17 -0.03 -0.04 1.64 2.06 3nrzC1 LEU 1266 HB3 0.26 -0.04 -0.06 -0.04 1.64 1.76 3nrzC1 LEU 1266 HG 0.19 -0.01 -0.15 -0.04 1.64 1.63 3nrzC1 LEU 1266 HD13 0.14 -0.02 -0.24 -0.04 0.93 0.77 3nrzC1 LEU 1266 HD23 0.16 0.01 -0.32 -0.04 0.89 0.70 3nrzC1 GLY 1267 H -0.15 0.46 -0.36 -0.55 8.43 7.83 3nrzC1 GLY 1267 HA2 -1.29 0.02 0.41 -0.51 4.01 2.65 3nrzC1 GLY 1267 HA3 -0.42 0.01 0.14 -0.51 4.01 3.23 3nrzC1 ALA 1268 H -0.46 0.65 -0.36 -0.55 8.40 7.68 3nrzC1 ALA 1268 HA -0.62 0.01 0.36 -0.75 4.34 3.33 3nrzC1 ALA 1268 HB3 -1.04 0.02 0.04 -0.04 1.41 0.39 3nrzC1 SER 1269 H -0.12 0.58 -0.40 -0.55 8.46 7.98 3nrzC1 SER 1269 HA 0.10 0.01 0.36 -0.75 4.49 4.21 3nrzC1 SER 1269 HB2 0.08 -0.02 -0.07 -0.04 3.95 3.90 3nrzC1 SER 1269 HB3 0.07 0.04 0.04 -0.04 3.93 4.04 3nrzC1 VAL 1270 H -0.03 0.43 -0.31 -0.55 8.24 7.78 3nrzC1 VAL 1270 HA 0.01 0.02 0.34 -0.75 4.13 3.75 3nrzC1 VAL 1270 HB -0.05 0.14 0.05 -0.04 2.12 2.23 3nrzC1 VAL 1270 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.75 3nrzC1 VAL 1270 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 3nrzC1 PHE 1271 H -0.01 0.18 -0.18 -0.55 8.34 7.78 3nrzC1 PHE 1271 HA -0.20 0.09 0.42 -0.75 4.62 4.18 3nrzC1 PHE 1271 HB2 -0.24 -0.01 0.09 -0.04 3.15 2.94 3nrzC1 PHE 1271 HB3 -0.59 0.09 0.15 -0.04 3.06 2.67 3nrzC1 PHE 1271 HD2 -0.92 0.10 -0.12 -0.04 7.28 6.30 3nrzC1 PHE 1271 HE2 -0.18 0.07 -0.11 -0.04 7.38 7.11 3nrzC1 PHE 1271 HZ 0.11 0.25 -0.18 -0.04 7.32 7.45 3nrzC1 PHE 1272 H 0.09 0.57 -0.17 -0.55 8.34 8.27 3nrzC1 PHE 1272 HA 0.06 0.07 0.39 -0.75 4.62 4.39 3nrzC1 PHE 1272 HB2 0.02 0.03 0.02 -0.04 3.15 3.17 3nrzC1 PHE 1272 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 3nrzC1 PHE 1272 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3nrzC1 PHE 1272 HE2 -0.14 -0.02 -0.06 -0.04 7.38 7.11 3nrzC1 PHE 1272 HZ -0.70 0.10 -0.06 -0.04 7.32 6.62 3nrzC1 ALA 1273 H 0.06 0.56 -0.25 -0.55 8.40 8.22 3nrzC1 ALA 1273 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 3nrzC1 ALA 1273 HB3 0.00 0.05 -0.10 -0.04 1.41 1.32 3nrzC1 ILE 1274 H -0.15 0.65 -0.19 -0.55 8.25 8.00 3nrzC1 ILE 1274 HA -0.13 -0.03 0.43 -0.75 4.18 3.70 3nrzC1 ILE 1274 HB -0.41 0.15 0.18 -0.04 1.89 1.77 3nrzC1 ILE 1274 HG12 -0.37 -0.07 -0.06 -0.04 1.49 0.95 3nrzC1 ILE 1274 HG13 -0.26 0.04 -0.01 -0.04 1.21 0.93 3nrzC1 ILE 1274 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.49 3nrzC1 ILE 1274 HD13 -0.67 -0.00 -0.09 -0.04 0.88 0.08 3nrzC1 LYS 1275 H -0.23 0.50 -0.17 -0.55 8.42 7.96 3nrzC1 LYS 1275 HA -0.00 0.03 0.32 -0.75 4.32 3.91 3nrzC1 LYS 1275 HB2 -0.30 0.08 0.09 -0.04 1.87 1.71 3nrzC1 LYS 1275 HB3 0.06 0.07 0.07 -0.04 1.79 1.95 3nrzC1 LYS 1275 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3nrzC1 LYS 1275 HG3 -0.08 -0.00 0.02 -0.04 1.46 1.36 3nrzC1 LYS 1275 HD2 0.18 -0.02 -0.00 -0.04 1.69 1.81 3nrzC1 LYS 1275 HD3 0.12 -0.00 -0.02 -0.04 1.68 1.74 3nrzC1 LYS 1275 HE2 -0.46 0.02 0.03 -0.04 2.99 2.54 3nrzC1 LYS 1275 HE3 -0.19 -0.02 0.05 -0.04 2.99 2.79 3nrzC1 ASP 1276 H 0.03 0.40 -0.30 -0.55 8.40 7.99 3nrzC1 ASP 1276 HA 0.07 0.04 0.52 -0.75 4.63 4.51 3nrzC1 ASP 1276 HB2 0.06 0.14 0.20 -0.04 2.71 3.07 3nrzC1 ASP 1276 HB3 0.02 0.01 0.22 -0.04 2.70 2.91 3nrzC1 ALA 1277 H -0.00 0.48 -0.17 -0.55 8.40 8.16 3nrzC1 ALA 1277 HA 0.02 0.15 0.31 -0.75 4.34 4.07 3nrzC1 ALA 1277 HB3 -0.01 -0.00 -0.19 -0.04 1.41 1.17 3nrzC1 ILE 1278 H 0.02 0.57 -0.21 -0.55 8.25 8.09 3nrzC1 ILE 1278 HA -0.01 0.00 0.40 -0.75 4.18 3.82 3nrzC1 ILE 1278 HB 0.17 0.10 0.10 -0.04 1.89 2.23 3nrzC1 ILE 1278 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 3nrzC1 ILE 1278 HG13 -0.02 0.06 -0.03 -0.04 1.21 1.18 3nrzC1 ILE 1278 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 3nrzC1 ILE 1278 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3nrzC1 ARG 1279 H 0.16 0.57 -0.09 -0.55 8.46 8.54 3nrzC1 ARG 1279 HA 0.13 -0.00 0.48 -0.75 4.34 4.19 3nrzC1 ARG 1279 HB2 0.19 0.14 0.24 -0.04 1.90 2.43 3nrzC1 ARG 1279 HB3 0.09 0.08 0.13 -0.04 1.80 2.06 3nrzC1 ARG 1279 HG2 0.10 -0.01 -0.01 -0.04 1.67 1.71 3nrzC1 ARG 1279 HG3 0.22 -0.02 0.09 -0.04 1.67 1.92 3nrzC1 ARG 1279 HD2 0.15 -0.02 0.03 -0.04 3.22 3.34 3nrzC1 ARG 1279 HD3 0.10 -0.06 0.05 -0.04 3.22 3.27 3nrzC1 ALA 1280 H 0.04 0.46 -0.20 -0.55 8.40 8.15 3nrzC1 ALA 1280 HA -0.00 0.01 0.53 -0.75 4.34 4.13 3nrzC1 ALA 1280 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 3nrzC1 ALA 1281 H -0.00 0.52 -0.09 -0.55 8.40 8.28 3nrzC1 ALA 1281 HA -0.05 0.06 0.51 -0.75 4.34 4.11 3nrzC1 ALA 1281 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 3nrzC1 ARG 1282 H -0.05 0.67 -0.10 -0.55 8.46 8.42 3nrzC1 ARG 1282 HA -0.04 -0.03 0.49 -0.75 4.34 4.01 3nrzC1 ARG 1282 HB2 -0.07 0.12 0.16 -0.04 1.90 2.06 3nrzC1 ARG 1282 HB3 -0.07 -0.14 0.08 -0.04 1.80 1.63 3nrzC1 ARG 1282 HG2 -0.18 -0.07 0.18 -0.04 1.67 1.56 3nrzC1 ARG 1282 HG3 -0.22 0.11 0.06 -0.04 1.67 1.57 3nrzC1 ARG 1282 HD2 -0.98 0.08 0.01 -0.04 3.22 2.30 3nrzC1 ARG 1282 HD3 -0.76 -0.03 -0.09 -0.04 3.22 2.30 3nrzC1 ALA 1283 H -0.03 0.53 -0.12 -0.55 8.40 8.24 3nrzC1 ALA 1283 HA -0.03 0.08 0.42 -0.75 4.34 4.06 3nrzC1 ALA 1283 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3nrzC1 GLN 1284 H -0.13 0.34 -0.34 -0.55 8.47 7.80 3nrzC1 GLN 1284 HA -0.25 0.01 0.60 -0.75 4.36 3.96 3nrzC1 GLN 1284 HB2 -0.28 0.06 0.19 -0.04 2.15 2.08 3nrzC1 GLN 1284 HB3 -0.42 0.11 0.28 -0.04 2.02 1.95 3nrzC1 GLN 1284 HG2 -0.86 0.13 0.15 -0.04 2.40 1.77 3nrzC1 GLN 1284 HG3 -1.38 -0.10 -0.09 -0.04 2.39 0.78 3nrzC1 GLN 1284 HE21 -0.24 -0.03 0.05 -0.04 6.97 6.71 3nrzC1 GLN 1284 HE22 -0.38 -0.05 0.09 -0.04 7.69 7.30 3nrzC1 HIS 1285 H -0.09 0.35 0.03 -0.55 8.41 8.15 3nrzC1 HIS 1285 HA -0.09 0.13 0.84 -0.75 4.63 4.76 3nrzC1 HIS 1285 HB2 -0.04 0.17 0.07 -0.04 3.26 3.42 3nrzC1 HIS 1285 HB3 -0.00 -0.24 0.16 -0.04 3.20 3.07 3nrzC1 HIS 1285 HD2 -0.27 0.04 0.02 -0.04 6.97 6.71 3nrzC1 HIS 1285 HE1 -0.62 -0.06 -0.02 -0.04 7.75 7.01 3nrzC1 THR 1286 H 0.01 0.38 0.16 -0.55 8.28 8.28 3nrzC1 THR 1286 HA 0.03 -0.03 0.85 -0.75 4.39 4.48 3nrzC1 THR 1286 HB 0.01 -0.03 0.22 -0.04 4.32 4.48 3nrzC1 THR 1286 HG23 -0.01 0.23 0.22 -0.04 1.22 1.62 3nrzC1 ASN 1287 H 0.00 0.03 0.11 -0.55 8.53 8.13 3nrzC1 ASN 1287 HA 0.01 0.17 0.20 -0.75 4.76 4.38 3nrzC1 ASN 1287 HB2 0.02 -0.28 0.21 -0.04 2.88 2.79 3nrzC1 ASN 1287 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 3nrzC1 ASN 1287 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 3nrzC1 ASN 1287 HD22 0.02 0.02 0.06 -0.04 7.74 7.81 3nrzC1 ASN 1288 H 0.01 0.05 0.13 -0.55 8.53 8.17 3nrzC1 ASN 1288 HA -0.00 0.34 0.82 -0.75 4.76 5.16 3nrzC1 ASN 1288 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 3nrzC1 ASN 1288 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 3nrzC1 ASN 1288 HD21 -0.00 0.06 -0.05 -0.04 7.03 6.99 3nrzC1 ASN 1288 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 3nrzC1 ASN 1289 H 0.02 0.06 -0.07 -0.55 8.53 7.99 3nrzC1 ASN 1289 HA 0.03 0.11 0.69 -0.75 4.76 4.83 3nrzC1 ASN 1289 HB2 0.03 -0.00 0.08 -0.04 2.88 2.95 3nrzC1 ASN 1289 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 3nrzC1 ASN 1289 HD21 0.05 0.05 -0.07 -0.04 7.03 7.02 3nrzC1 ASN 1289 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 3nrzC1 THR 1290 H 0.03 0.23 0.21 -0.55 8.28 8.21 3nrzC1 THR 1290 HA 0.04 0.12 0.22 -0.75 4.39 4.02 3nrzC1 THR 1290 HB 0.04 0.06 -0.08 -0.04 4.32 4.30 3nrzC1 THR 1290 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 3nrzC1 LYS 1291 H 0.05 -0.03 -0.32 -0.55 8.42 7.57 3nrzC1 LYS 1291 HA 0.07 0.30 0.65 -0.75 4.32 4.58 3nrzC1 LYS 1291 HB2 0.06 -0.11 0.02 -0.04 1.87 1.80 3nrzC1 LYS 1291 HB3 0.07 0.02 0.12 -0.04 1.79 1.96 3nrzC1 LYS 1291 HG2 0.06 0.26 -0.06 -0.04 1.46 1.67 3nrzC1 LYS 1291 HG3 0.05 -0.18 -0.09 -0.04 1.46 1.19 3nrzC1 LYS 1291 HD2 0.05 -0.13 0.02 -0.04 1.69 1.59 3nrzC1 LYS 1291 HD3 0.07 0.29 0.09 -0.04 1.68 2.09 3nrzC1 LYS 1291 HE2 0.05 0.03 -0.12 -0.04 2.99 2.91 3nrzC1 LYS 1291 HE3 0.04 -0.11 -0.03 -0.04 2.99 2.85 3nrzC1 GLU 1292 H 0.08 0.29 -0.43 -0.55 8.60 8.00 3nrzC1 GLU 1292 HA 0.09 -0.02 0.44 -0.75 4.29 4.05 3nrzC1 GLU 1292 HB2 0.08 -0.09 0.07 -0.04 2.09 2.11 3nrzC1 GLU 1292 HB3 0.12 0.12 0.06 -0.04 1.99 2.25 3nrzC1 GLU 1292 HG2 0.18 0.06 -0.47 -0.04 2.34 2.08 3nrzC1 GLU 1292 HG3 0.10 -0.05 -0.02 -0.04 2.34 2.33 3nrzC1 LEU 1293 H 0.10 0.13 0.20 -0.55 8.37 8.25 3nrzC1 LEU 1293 HA 0.05 0.17 0.87 -0.75 4.35 4.68 3nrzC1 LEU 1293 HB2 0.09 -0.05 0.15 -0.04 1.64 1.78 3nrzC1 LEU 1293 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 3nrzC1 LEU 1293 HG 0.09 0.09 -0.00 -0.04 1.64 1.78 3nrzC1 LEU 1293 HD13 0.12 -0.01 0.01 -0.04 0.93 1.00 3nrzC1 LEU 1293 HD23 0.05 0.04 -0.11 -0.04 0.89 0.84 3nrzC1 PHE 1294 H -0.19 0.28 0.12 -0.55 8.34 7.99 3nrzC1 PHE 1294 HA 0.07 0.13 0.84 -0.75 4.62 4.91 3nrzC1 PHE 1294 HB2 0.06 0.03 0.05 -0.04 3.15 3.25 3nrzC1 PHE 1294 HB3 0.06 0.02 -0.06 -0.04 3.06 3.03 3nrzC1 PHE 1294 HD2 0.06 0.07 -0.24 -0.04 7.28 7.12 3nrzC1 PHE 1294 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 3nrzC1 PHE 1294 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 3nrzC1 ARG 1295 H 0.21 0.13 0.12 -0.55 8.46 8.37 3nrzC1 ARG 1295 HA 0.08 0.08 0.58 -0.75 4.34 4.32 3nrzC1 ARG 1295 HB2 0.13 0.01 0.11 -0.04 1.90 2.11 3nrzC1 ARG 1295 HB3 0.15 -0.02 0.17 -0.04 1.80 2.07 3nrzC1 ARG 1295 HG2 0.18 -0.07 -0.29 -0.04 1.67 1.45 3nrzC1 ARG 1295 HG3 0.18 0.05 0.02 -0.04 1.67 1.88 3nrzC1 ARG 1295 HD2 0.15 0.13 0.09 -0.04 3.22 3.54 3nrzC1 ARG 1295 HD3 0.13 -0.04 0.01 -0.04 3.22 3.28 3nrzC1 LEU 1296 H 0.13 0.23 0.15 -0.55 8.37 8.33 3nrzC1 LEU 1296 HA 0.24 0.14 0.85 -0.75 4.35 4.82 3nrzC1 LEU 1296 HB2 0.26 0.05 -0.11 -0.04 1.64 1.80 3nrzC1 LEU 1296 HB3 0.16 -0.04 0.12 -0.04 1.64 1.84 3nrzC1 LEU 1296 HG 0.17 0.13 -0.17 -0.04 1.64 1.73 3nrzC1 LEU 1296 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.94 3nrzC1 LEU 1296 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.44 3nrzC1 ASP 1297 H 0.24 0.12 0.06 -0.55 8.40 8.26 3nrzC1 ASP 1297 HA 0.33 0.07 0.70 -0.75 4.63 4.98 3nrzC1 ASP 1297 HB2 0.23 -0.02 0.07 -0.04 2.71 2.95 3nrzC1 ASP 1297 HB3 0.31 0.16 0.13 -0.04 2.70 3.26 3nrzC1 SER 1298 H 0.16 0.47 0.42 -0.55 8.46 8.97 3nrzC1 SER 1298 HA 0.21 0.12 0.76 -0.75 4.49 4.83 3nrzC1 SER 1298 HB2 -0.81 0.01 0.09 -0.04 3.95 3.21 3nrzC1 SER 1298 HB3 -0.45 -0.10 0.26 -0.04 3.93 3.60 3nrzC1 PRO 1299 HA 0.07 0.12 0.37 -0.51 4.44 4.49 3nrzC1 PRO 1299 HB2 -0.00 -0.04 -0.55 -0.04 2.28 1.65 3nrzC1 PRO 1299 HB3 -0.07 0.28 -0.12 -0.04 2.02 2.07 3nrzC1 PRO 1299 HG2 0.02 -0.11 -0.10 -0.04 2.03 1.80 3nrzC1 PRO 1299 HG3 -0.02 0.45 0.06 -0.04 2.03 2.48 3nrzC1 PRO 1299 HD2 0.09 0.00 0.27 -0.04 3.68 4.01 3nrzC1 PRO 1299 HD3 0.01 0.05 0.35 -0.04 3.65 4.02 3nrzC1 ALA 1300 H 0.21 0.76 0.28 -0.55 8.40 9.09 3nrzC1 ALA 1300 HA 0.06 0.08 0.67 -0.75 4.34 4.40 3nrzC1 ALA 1300 HB3 -0.19 -0.00 0.18 -0.04 1.41 1.35 3nrzC1 THR 1301 H 0.04 0.34 -0.11 -0.55 8.28 8.00 3nrzC1 THR 1301 HA 0.01 0.32 0.41 -0.75 4.39 4.37 3nrzC1 THR 1301 HB -0.01 0.00 0.07 -0.04 4.32 4.35 3nrzC1 THR 1301 HG23 0.00 0.07 -0.19 -0.04 1.22 1.07 3nrzC1 PRO 1302 HA 0.02 0.29 0.51 -0.51 4.44 4.75 3nrzC1 PRO 1302 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 3nrzC1 PRO 1302 HB3 0.00 0.08 -0.06 -0.04 2.02 2.00 3nrzC1 PRO 1302 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3nrzC1 PRO 1302 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 3nrzC1 PRO 1302 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 3nrzC1 PRO 1302 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 3nrzC1 GLU 1303 H -0.00 0.10 -0.20 -0.55 8.60 7.95 3nrzC1 GLU 1303 HA 0.00 0.09 0.42 -0.75 4.29 4.05 3nrzC1 GLU 1303 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 3nrzC1 GLU 1303 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 3nrzC1 GLU 1303 HG2 0.02 0.04 -0.43 -0.04 2.34 1.93 3nrzC1 GLU 1303 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3nrzC1 LYS 1304 H 0.03 0.09 -0.20 -0.55 8.42 7.78 3nrzC1 LYS 1304 HA 0.05 0.04 0.44 -0.75 4.32 4.09 3nrzC1 LYS 1304 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 3nrzC1 LYS 1304 HB3 0.08 0.02 0.02 -0.04 1.79 1.88 3nrzC1 LYS 1304 HG2 0.08 -0.05 0.00 -0.04 1.46 1.45 3nrzC1 LYS 1304 HG3 0.06 -0.07 0.05 -0.04 1.46 1.45 3nrzC1 LYS 1304 HD2 0.14 0.30 -0.04 -0.04 1.69 2.06 3nrzC1 LYS 1304 HD3 0.15 -0.16 -0.01 -0.04 1.68 1.62 3nrzC1 LYS 1304 HE2 0.18 -0.06 -0.33 -0.04 2.99 2.75 3nrzC1 LYS 1304 HE3 0.13 -0.10 -0.08 -0.04 2.99 2.90 3nrzC1 ILE 1305 H 0.01 0.55 -0.19 -0.55 8.25 8.07 3nrzC1 ILE 1305 HA -0.01 0.01 0.30 -0.75 4.18 3.73 3nrzC1 ILE 1305 HB 0.00 0.09 0.17 -0.04 1.89 2.12 3nrzC1 ILE 1305 HG12 -0.10 -0.09 -0.07 -0.04 1.49 1.18 3nrzC1 ILE 1305 HG13 -0.05 0.04 -0.16 -0.04 1.21 0.99 3nrzC1 ILE 1305 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3nrzC1 ILE 1305 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 3nrzC1 ARG 1306 H 0.01 0.67 -0.04 -0.55 8.46 8.55 3nrzC1 ARG 1306 HA 0.03 0.04 0.31 -0.75 4.34 3.97 3nrzC1 ARG 1306 HB2 0.01 0.01 -0.18 -0.04 1.90 1.70 3nrzC1 ARG 1306 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 3nrzC1 ARG 1306 HG2 -0.01 -0.04 -0.16 -0.04 1.67 1.42 3nrzC1 ARG 1306 HG3 0.02 -0.02 -0.32 -0.04 1.67 1.31 3nrzC1 ARG 1306 HD2 0.03 0.08 -0.02 -0.04 3.22 3.27 3nrzC1 ARG 1306 HD3 -0.00 -0.21 -0.60 -0.04 3.22 2.37 3nrzC1 ASN 1307 H 0.02 0.57 -0.17 -0.55 8.53 8.40 3nrzC1 ASN 1307 HA 0.03 -0.01 0.39 -0.75 4.76 4.41 3nrzC1 ASN 1307 HB2 0.03 0.09 0.11 -0.04 2.88 3.07 3nrzC1 ASN 1307 HB3 0.03 -0.07 0.00 -0.04 2.79 2.72 3nrzC1 ASN 1307 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 3nrzC1 ASN 1307 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.64 3nrzC1 ALA 1308 H 0.00 0.38 -0.46 -0.55 8.40 7.78 3nrzC1 ALA 1308 HA -0.07 -0.01 0.50 -0.75 4.34 4.01 3nrzC1 ALA 1308 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 3nrzC1 CYS 1309 H -0.01 0.39 -0.29 -0.55 8.50 8.05 3nrzC1 CYS 1309 HA -0.03 0.05 0.58 -0.75 4.58 4.43 3nrzC1 CYS 1309 HB2 0.07 0.15 0.24 -0.04 2.97 3.38 3nrzC1 CYS 1309 HB3 0.11 -0.07 0.09 -0.04 2.97 3.07 3nrzC1 VAL 1310 H -0.04 0.35 -0.09 -0.55 8.24 7.92 3nrzC1 VAL 1310 HA 0.04 -0.04 0.29 -0.75 4.13 3.67 3nrzC1 VAL 1310 HB -0.01 -0.03 0.18 -0.04 2.12 2.23 3nrzC1 VAL 1310 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 3nrzC1 VAL 1310 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 3nrzC1 ASP 1311 H 0.07 0.03 0.26 -0.55 8.40 8.21 3nrzC1 ASP 1311 HA 0.07 0.31 0.59 -0.75 4.63 4.85 3nrzC1 ASP 1311 HB2 0.09 -0.15 0.18 -0.04 2.71 2.79 3nrzC1 ASP 1311 HB3 0.17 0.26 -0.23 -0.04 2.70 2.86 3nrzC1 LYS 1312 H -0.07 0.28 0.14 -0.55 8.42 8.22 3nrzC1 LYS 1312 HA -0.12 0.05 0.28 -0.75 4.32 3.77 3nrzC1 LYS 1312 HB2 -0.26 -0.02 -0.02 -0.04 1.87 1.53 3nrzC1 LYS 1312 HB3 -0.14 0.11 0.06 -0.04 1.79 1.77 3nrzC1 LYS 1312 HG2 -0.43 -0.01 0.07 -0.04 1.46 1.05 3nrzC1 LYS 1312 HG3 -1.25 -0.01 -0.15 -0.04 1.46 0.01 3nrzC1 LYS 1312 HD2 -0.19 0.03 -0.04 -0.04 1.69 1.45 3nrzC1 LYS 1312 HD3 -0.04 0.06 0.01 -0.04 1.68 1.66 3nrzC1 LYS 1312 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.80 3nrzC1 LYS 1312 HE3 -0.41 -0.02 -0.03 -0.04 2.99 2.49 3nrzC1 PHE 1313 H -0.05 0.11 -0.31 -0.55 8.34 7.54 3nrzC1 PHE 1313 HA -0.03 0.12 0.77 -0.75 4.62 4.72 3nrzC1 PHE 1313 HB2 -0.04 0.08 0.07 -0.04 3.15 3.22 3nrzC1 PHE 1313 HB3 -0.05 0.07 0.02 -0.04 3.06 3.05 3nrzC1 PHE 1313 HD2 -0.09 0.04 0.00 -0.04 7.28 7.19 3nrzC1 PHE 1313 HE2 -0.46 0.03 -0.02 -0.04 7.38 6.89 3nrzC1 PHE 1313 HZ -0.30 0.02 -0.02 -0.04 7.32 6.98 3nrzC1 THR 1314 H 0.14 0.10 -0.00 -0.55 8.28 7.97 3nrzC1 THR 1314 HA 0.07 0.10 0.36 -0.75 4.39 4.17 3nrzC1 THR 1314 HB 0.04 0.05 0.05 -0.04 4.32 4.42 3nrzC1 THR 1314 HG23 0.07 0.04 -0.02 -0.04 1.22 1.27 3nrzC1 THR 1315 H 0.02 0.31 -0.21 -0.55 8.28 7.85 3nrzC1 THR 1315 HA 0.01 0.16 0.49 -0.75 4.39 4.29 3nrzC1 THR 1315 HB -0.00 -0.09 -0.00 -0.04 4.32 4.19 3nrzC1 THR 1315 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 3nrzC1 LEU 1316 H 0.00 0.19 -0.62 -0.55 8.37 7.40 3nrzC1 LEU 1316 HA -0.01 0.05 0.32 -0.75 4.35 3.96 3nrzC1 LEU 1316 HB2 -0.00 0.28 0.23 -0.04 1.64 2.11 3nrzC1 LEU 1316 HB3 -0.00 -0.12 0.21 -0.04 1.64 1.69 3nrzC1 LEU 1316 HG 0.02 0.09 -0.31 -0.04 1.64 1.40 3nrzC1 LEU 1316 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3nrzC1 LEU 1316 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 3nrzC1 CYS 1317 H -0.05 -0.00 -0.40 -0.55 8.50 7.50 3nrzC1 CYS 1317 HA -0.04 0.42 0.36 -0.75 4.58 4.56 3nrzC1 CYS 1317 HB2 -0.08 -0.14 0.02 -0.04 2.97 2.73 3nrzC1 CYS 1317 HB3 -0.05 0.03 -0.03 -0.04 2.97 2.88 3nrzC1 VAL 1318 H -0.16 0.57 -0.20 -0.55 8.24 7.89 3nrzC1 VAL 1318 HA -0.15 0.06 0.33 -0.75 4.13 3.61 3nrzC1 VAL 1318 HB -0.58 -0.10 -0.11 -0.04 2.12 1.28 3nrzC1 VAL 1318 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 3nrzC1 VAL 1318 HG23 -0.12 -0.00 -0.00 -0.04 0.95 0.78 3nrzC1 THR 1319 H -0.05 0.45 -0.44 -0.55 8.28 7.69 3nrzC1 THR 1319 HA -0.02 0.10 0.62 -0.75 4.39 4.34 3nrzC1 THR 1319 HB -0.01 -0.05 0.16 -0.04 4.32 4.39 3nrzC1 THR 1319 HG23 0.00 -0.02 0.03 -0.04 1.22 1.18 3nrzC1 GLY 1320 H -0.03 0.54 -0.34 -0.55 8.43 8.05 3nrzC1 GLY 1320 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 3nrzC1 GLY 1320 HA3 -0.01 0.08 0.76 -0.51 4.01 4.33 3nrzC1 ALA 1321 H -0.02 0.07 -0.21 -0.55 8.40 7.70 3nrzC1 ALA 1321 HA -0.01 0.04 0.47 -0.75 4.34 4.09 3nrzC1 ALA 1321 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 3nrzC1 PRO 1322 HA -0.01 0.12 0.65 -0.51 4.44 4.69 3nrzC1 PRO 1322 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.24 3nrzC1 PRO 1322 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 3nrzC1 PRO 1322 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 3nrzC1 PRO 1322 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 3nrzC1 PRO 1322 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 3nrzC1 PRO 1322 HD3 -0.00 0.15 0.22 -0.04 3.65 3.97 3nrzC1 GLY 1323 H -0.00 0.27 0.20 -0.55 8.43 8.36 3nrzC1 GLY 1323 HA2 0.00 0.15 0.66 -0.51 4.01 4.30 3nrzC1 GLY 1323 HA3 -0.01 0.01 0.10 -0.51 4.01 3.60 3nrzC1 ASN 1324 H 0.01 0.17 0.06 -0.55 8.53 8.23 3nrzC1 ASN 1324 HA 0.01 0.19 0.54 -0.75 4.76 4.74 3nrzC1 ASN 1324 HB2 0.01 0.00 0.18 -0.04 2.88 3.03 3nrzC1 ASN 1324 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 3nrzC1 ASN 1324 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3nrzC1 ASN 1324 HD22 0.01 0.02 0.05 -0.04 7.74 7.79 3nrzC1 CYS 1325 H 0.00 0.36 -0.36 -0.55 8.50 7.96 3nrzC1 CYS 1325 HA 0.02 0.16 0.48 -0.75 4.58 4.48 3nrzC1 CYS 1325 HB2 0.03 0.35 0.18 -0.04 2.97 3.50 3nrzC1 CYS 1325 HB3 0.02 -0.02 -0.24 -0.04 2.97 2.68 3nrzC1 LYS 1326 H 0.03 0.59 0.12 -0.55 8.42 8.60 3nrzC1 LYS 1326 HA 0.01 0.05 0.19 -0.75 4.32 3.80 3nrzC1 LYS 1326 HB2 0.01 0.44 0.01 -0.04 1.87 2.30 3nrzC1 LYS 1326 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 3nrzC1 LYS 1326 HG2 -0.00 -0.11 -0.00 -0.04 1.46 1.31 3nrzC1 LYS 1326 HG3 0.00 -0.16 -0.08 -0.04 1.46 1.18 3nrzC1 LYS 1326 HD2 -0.01 -0.20 -0.16 -0.04 1.69 1.28 3nrzC1 LYS 1326 HD3 -0.01 0.23 0.02 -0.04 1.68 1.89 3nrzC1 LYS 1326 HE2 -0.03 0.08 -0.19 -0.04 2.99 2.81 3nrzC1 LYS 1326 HE3 -0.03 -0.18 0.01 -0.04 2.99 2.75