============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 7 0.900 -4.995 109.514 11.862 -99.200 -91.000 PHE 14 1.000 2.796 115.479 23.086 -99.200 -91.000 HIS 17 0.900 -2.445 112.696 20.819 -99.200 -91.000 PHE 64 1.000 -18.701 131.696 53.352 -99.200 -91.000 HIS 66 0.900 -14.354 140.502 49.278 -99.200 -91.000 HIS 69 0.900 -21.212 133.060 58.868 -99.200 -91.000 TYR 71 0.840 -24.120 138.083 48.909 -99.200 -91.000 HIS 72 0.900 -20.788 134.121 50.758 -99.200 -91.000 PHE 86 1.000 -32.842 122.276 36.060 -99.200 -91.000 TYR 93 0.840 -31.155 116.221 40.891 -99.200 -91.000 TYR 136 0.840 3.256 156.321 63.914 -99.200 -91.000 TRP 146 1.040 -0.163 149.753 62.238 -99.200 -91.000 TRP6 146 1.020 -2.135 148.541 61.700 -99.200 -91.000 TYR 149 0.840 2.993 138.386 59.787 -99.200 -91.000 TYR 163 0.840 5.925 141.632 45.254 -99.200 -91.000 PHE 180 1.000 12.842 149.721 62.553 -99.200 -91.000 PHE 190 1.000 -1.747 158.029 42.015 -99.200 -91.000 PHE 219 1.000 -22.930 130.049 57.128 -99.200 -91.000 PHE 229 1.000 -13.367 124.571 46.115 -99.200 -91.000 PHE 232 1.000 -0.790 132.443 52.814 -99.200 -91.000 HIS 240 0.900 -2.233 117.043 59.206 -99.200 -91.000 HIS 262 0.900 7.901 132.271 46.192 -99.200 -91.000 PHE 268 1.000 1.331 119.514 45.440 -99.200 -91.000 PHE 295 1.000 5.949 127.523 32.360 -99.200 -91.000 TYR 358 0.840 -21.142 139.266 27.317 -99.200 -91.000 HIS 367 0.900 -20.207 121.458 27.530 -99.200 -91.000 PHE 378 1.000 -0.143 109.505 22.515 -99.200 -91.000 HIS 379 0.900 -7.883 109.894 26.188 -99.200 -91.000 PHE 383 1.000 -4.607 101.881 31.759 -99.200 -91.000 HIS 392 0.900 6.919 101.011 44.226 -99.200 -91.000 TYR 409 0.840 -8.030 103.756 27.442 -99.200 -91.000 HIS 427 0.900 -14.251 109.221 44.620 -99.200 -91.000 TYR 432 0.840 -5.167 103.613 37.490 -99.200 -91.000 HIS 445 0.900 -29.797 112.167 47.977 -99.200 -91.000 HIS 452 0.900 -20.825 117.217 39.239 -99.200 -91.000 TYR 454 0.840 -12.847 112.393 43.142 -99.200 -91.000 PHE 458 1.000 -20.067 112.839 32.577 -99.200 -91.000 TRP 470 1.040 -26.084 92.362 45.133 -99.200 -91.000 TRP6 470 1.020 -25.627 94.528 45.933 -99.200 -91.000 PHE 490 1.000 -23.681 111.448 28.684 -99.200 -91.000 PHE 491 1.000 -25.136 104.934 27.297 -99.200 -91.000 TRP 503 1.040 -20.911 87.532 43.371 -99.200 -91.000 TRP6 503 1.020 -21.830 87.259 41.193 -99.200 -91.000 PHE 509 1.000 -12.943 94.955 45.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5uB1 ILE 612 HA -0.04 -0.14 0.22 -0.75 4.18 3.46 1a5uB1 ILE 612 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1a5uB1 ILE 612 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.38 1a5uB1 ILE 612 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.15 1a5uB1 ILE 612 HG23 -0.02 0.06 -0.18 -0.04 0.93 0.75 1a5uB1 ILE 612 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.85 1a5uB1 GLN 613 H -0.02 0.00 0.08 -0.55 8.47 7.98 1a5uB1 GLN 613 HA 0.00 0.08 0.37 -0.75 4.36 4.06 1a5uB1 GLN 613 HB2 0.03 -0.11 0.09 -0.04 2.15 2.12 1a5uB1 GLN 613 HB3 0.03 0.10 0.11 -0.04 2.02 2.21 1a5uB1 GLN 613 HG2 0.02 0.06 0.05 -0.04 2.40 2.49 1a5uB1 GLN 613 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1a5uB1 GLN 613 HE21 0.13 0.02 -0.02 -0.04 6.97 7.06 1a5uB1 GLN 613 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 1a5uB1 THR 614 H 0.01 0.12 0.21 -0.55 8.28 8.08 1a5uB1 THR 614 HA 0.01 0.15 0.96 -0.75 4.39 4.76 1a5uB1 THR 614 HB 0.01 0.18 0.14 -0.04 4.32 4.61 1a5uB1 THR 614 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1a5uB1 GLN 615 H 0.01 1.56 0.30 -0.55 8.47 9.79 1a5uB1 GLN 615 HA 0.02 0.05 0.27 -0.75 4.36 3.93 1a5uB1 GLN 615 HB2 0.01 -0.10 0.25 -0.04 2.15 2.27 1a5uB1 GLN 615 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.89 1a5uB1 GLN 615 HG2 -0.01 -0.00 0.18 -0.04 2.40 2.53 1a5uB1 GLN 615 HG3 -0.00 0.06 0.15 -0.04 2.39 2.57 1a5uB1 GLN 615 HE21 0.01 0.05 -0.00 -0.04 6.97 6.98 1a5uB1 GLN 615 HE22 0.00 -0.07 -0.10 -0.04 7.69 7.48 1a5uB1 GLN 616 H 0.01 0.12 -0.28 -0.55 8.47 7.78 1a5uB1 GLN 616 HA 0.00 -0.11 0.27 -0.75 4.36 3.76 1a5uB1 GLN 616 HB2 0.06 0.52 -0.18 -0.04 2.15 2.50 1a5uB1 GLN 616 HB3 -0.04 -0.12 0.10 -0.04 2.02 1.92 1a5uB1 GLN 616 HG2 0.02 -0.01 -0.32 -0.04 2.40 2.05 1a5uB1 GLN 616 HG3 0.01 0.03 -0.22 -0.04 2.39 2.17 1a5uB1 GLN 616 HE21 -0.01 0.23 0.11 -0.04 6.97 7.26 1a5uB1 GLN 616 HE22 0.00 0.06 0.00 -0.04 7.69 7.72 1a5uB1 LEU 617 H 0.02 0.56 -0.45 -0.55 8.37 7.95 1a5uB1 LEU 617 HA 0.01 0.13 0.48 -0.75 4.35 4.21 1a5uB1 LEU 617 HB2 0.03 -0.10 0.12 -0.04 1.64 1.64 1a5uB1 LEU 617 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1a5uB1 LEU 617 HG 0.01 0.26 0.06 -0.04 1.64 1.92 1a5uB1 LEU 617 HD13 0.01 -0.06 0.03 -0.04 0.93 0.88 1a5uB1 LEU 617 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 1a5uB1 HIS 618 H 0.09 0.06 -0.30 -0.55 8.41 7.72 1a5uB1 HIS 618 HA -0.02 0.10 0.39 -0.75 4.63 4.34 1a5uB1 HIS 618 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.21 1a5uB1 HIS 618 HB3 -0.04 0.05 0.03 -0.04 3.20 3.20 1a5uB1 HIS 618 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 1a5uB1 HIS 618 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.58 1a5uB1 ALA 619 H -0.07 0.12 -0.22 -0.55 8.40 7.68 1a5uB1 ALA 619 HA -0.31 0.01 0.43 -0.75 4.34 3.71 1a5uB1 ALA 619 HB3 -0.47 0.03 0.00 -0.04 1.41 0.94 1a5uB1 ALA 620 H -0.01 0.55 -0.21 -0.55 8.40 8.19 1a5uB1 ALA 620 HA 0.21 -0.02 0.40 -0.75 4.34 4.18 1a5uB1 ALA 620 HB3 0.03 0.10 0.17 -0.04 1.41 1.66 1a5uB1 MET 621 H -0.07 0.27 -0.86 -0.55 8.47 7.26 1a5uB1 MET 621 HA 0.05 0.16 0.62 -0.75 4.52 4.59 1a5uB1 MET 621 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.09 1a5uB1 MET 621 HB3 0.00 -0.10 0.13 -0.04 2.03 2.03 1a5uB1 MET 621 HG2 -0.01 0.42 0.10 -0.04 2.63 3.09 1a5uB1 MET 621 HG3 0.02 -0.13 0.02 -0.04 2.56 2.43 1a5uB1 MET 621 HE3 0.01 -0.02 0.00 -0.04 2.10 2.06 1a5uB1 ALA 622 H -0.02 0.66 -0.34 -0.55 8.40 8.15 1a5uB1 ALA 622 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 1a5uB1 ALA 622 HB3 -0.20 -0.04 -0.01 -0.04 1.41 1.13 1a5uB1 ASP 623 H 0.06 -0.01 0.20 -0.55 8.40 8.10 1a5uB1 ASP 623 HA 0.15 0.25 0.66 -0.75 4.63 4.94 1a5uB1 ASP 623 HB2 0.06 -0.09 0.14 -0.04 2.71 2.77 1a5uB1 ASP 623 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.70 1a5uB1 THR 624 H 0.11 -0.02 0.13 -0.55 8.28 7.95 1a5uB1 THR 624 HA 0.24 0.35 0.97 -0.75 4.39 5.20 1a5uB1 THR 624 HB 0.13 -0.05 0.15 -0.04 4.32 4.51 1a5uB1 THR 624 HG23 0.08 0.04 -0.11 -0.04 1.22 1.19 1a5uB1 PHE 625 H 0.36 0.20 0.15 -0.55 8.34 8.49 1a5uB1 PHE 625 HA 0.17 0.22 0.44 -0.75 4.62 4.69 1a5uB1 PHE 625 HB2 0.17 0.10 0.11 -0.04 3.15 3.49 1a5uB1 PHE 625 HB3 0.09 -0.07 0.13 -0.04 3.06 3.16 1a5uB1 PHE 625 HD2 0.09 -0.01 0.02 -0.04 7.28 7.34 1a5uB1 PHE 625 HE2 0.09 0.05 -0.03 -0.04 7.38 7.45 1a5uB1 PHE 625 HZ 0.06 0.04 -0.04 -0.04 7.32 7.35 1a5uB1 LEU 626 H 0.05 0.08 -0.04 -0.55 8.37 7.90 1a5uB1 LEU 626 HA -0.29 0.11 0.43 -0.75 4.35 3.84 1a5uB1 LEU 626 HB2 -0.03 0.04 0.10 -0.04 1.64 1.71 1a5uB1 LEU 626 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 1a5uB1 LEU 626 HG -0.07 0.03 -0.21 -0.04 1.64 1.35 1a5uB1 LEU 626 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1a5uB1 LEU 626 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1a5uB1 GLU 627 H -0.03 -0.01 -0.26 -0.55 8.60 7.75 1a5uB1 GLU 627 HA -0.08 0.05 0.31 -0.75 4.29 3.82 1a5uB1 GLU 627 HB2 -0.02 -0.08 0.12 -0.04 2.09 2.07 1a5uB1 GLU 627 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.98 1a5uB1 GLU 627 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1a5uB1 GLU 627 HG3 -0.08 0.11 -0.04 -0.04 2.34 2.28 1a5uB1 HIS 628 H -0.12 0.44 -0.26 -0.55 8.41 7.92 1a5uB1 HIS 628 HA -0.36 0.06 0.36 -0.75 4.63 3.92 1a5uB1 HIS 628 HB2 -1.25 0.02 0.06 -0.04 3.26 2.06 1a5uB1 HIS 628 HB3 -0.34 0.08 0.18 -0.04 3.20 3.08 1a5uB1 HIS 628 HD2 0.10 -0.07 -0.15 -0.04 6.97 6.80 1a5uB1 HIS 628 HE1 0.01 0.21 -0.29 -0.04 7.75 7.64 1a5uB1 MET 629 H -0.32 0.50 -0.08 -0.55 8.47 8.02 1a5uB1 MET 629 HA -0.22 0.07 0.48 -0.75 4.52 4.09 1a5uB1 MET 629 HB2 -0.33 0.10 0.23 -0.04 2.15 2.11 1a5uB1 MET 629 HB3 -0.20 -0.06 -0.09 -0.04 2.03 1.63 1a5uB1 MET 629 HG2 -0.19 -0.00 0.03 -0.04 2.63 2.43 1a5uB1 MET 629 HG3 -0.69 0.08 0.05 -0.04 2.56 1.95 1a5uB1 MET 629 HE3 -0.11 -0.01 -0.03 -0.04 2.10 1.91 1a5uB1 CYS 630 H -0.18 0.57 0.04 -0.55 8.50 8.38 1a5uB1 CYS 630 HA -0.10 -0.03 0.43 -0.75 4.58 4.13 1a5uB1 CYS 630 HB2 -0.09 0.08 0.07 -0.04 2.97 2.99 1a5uB1 CYS 630 HB3 -0.06 -0.05 0.07 -0.04 2.97 2.88 1a5uB1 ARG 631 H -0.20 0.31 -0.83 -0.55 8.46 7.18 1a5uB1 ARG 631 HA -0.04 0.12 0.75 -0.75 4.34 4.42 1a5uB1 ARG 631 HB2 -0.25 0.16 0.07 -0.04 1.90 1.84 1a5uB1 ARG 631 HB3 -0.16 -0.17 -0.05 -0.04 1.80 1.39 1a5uB1 ARG 631 HG2 0.06 -0.05 -0.08 -0.04 1.67 1.57 1a5uB1 ARG 631 HG3 -0.10 -0.02 -0.14 -0.04 1.67 1.37 1a5uB1 ARG 631 HD2 -0.39 0.00 -0.13 -0.04 3.22 2.66 1a5uB1 ARG 631 HD3 -1.37 -0.01 -0.35 -0.04 3.22 1.45 1a5uB1 LEU 632 H -0.17 0.63 -0.08 -0.55 8.37 8.20 1a5uB1 LEU 632 HA -0.13 -0.03 0.48 -0.75 4.35 3.92 1a5uB1 LEU 632 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.55 1a5uB1 LEU 632 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.53 1a5uB1 LEU 632 HG -0.27 0.19 0.26 -0.04 1.64 1.78 1a5uB1 LEU 632 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.85 1a5uB1 LEU 632 HD23 -0.24 0.00 0.01 -0.04 0.89 0.62 1a5uB1 ASP 633 H -0.04 0.17 0.20 -0.55 8.40 8.18 1a5uB1 ASP 633 HA -0.03 0.16 1.15 -0.75 4.63 5.16 1a5uB1 ASP 633 HB2 -0.01 0.22 -0.14 -0.04 2.71 2.73 1a5uB1 ASP 633 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 1a5uB1 ILE 634 H -0.02 0.22 0.13 -0.55 8.25 8.02 1a5uB1 ILE 634 HA -0.01 0.14 0.21 -0.75 4.18 3.76 1a5uB1 ILE 634 HB -0.01 0.03 0.08 -0.04 1.89 1.95 1a5uB1 ILE 634 HG12 -0.02 0.00 0.07 -0.04 1.49 1.50 1a5uB1 ILE 634 HG13 -0.02 0.01 -0.10 -0.04 1.21 1.06 1a5uB1 ILE 634 HG23 -0.02 0.01 0.02 -0.04 0.93 0.90 1a5uB1 ILE 634 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1a5uB1 ASP 635 H -0.02 -0.02 -0.49 -0.55 8.40 7.33 1a5uB1 ASP 635 HA -0.01 0.21 0.80 -0.75 4.63 4.87 1a5uB1 ASP 635 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 1a5uB1 ASP 635 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 1a5uB1 SER 636 H -0.01 0.52 -0.24 -0.55 8.46 8.18 1a5uB1 SER 636 HA -0.00 0.30 0.74 -0.75 4.49 4.77 1a5uB1 SER 636 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.90 1a5uB1 SER 636 HB3 -0.00 0.05 0.24 -0.04 3.93 4.18 1a5uB1 ALA 637 H -0.00 0.26 0.20 -0.55 8.40 8.32 1a5uB1 ALA 637 HA -0.00 0.14 0.50 -0.75 4.34 4.23 1a5uB1 ALA 637 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1a5uB1 PRO 638 HA 0.01 0.02 0.84 -0.51 4.44 4.80 1a5uB1 PRO 638 HB2 -0.01 0.21 -0.04 -0.04 2.28 2.41 1a5uB1 PRO 638 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1a5uB1 PRO 638 HG2 -0.02 0.11 -0.02 -0.04 2.03 2.07 1a5uB1 PRO 638 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.98 1a5uB1 PRO 638 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1a5uB1 PRO 638 HD3 -0.00 0.14 0.25 -0.04 3.65 3.99 1a5uB1 ILE 639 H -0.00 0.12 0.18 -0.55 8.25 7.99 1a5uB1 ILE 639 HA 0.01 0.06 0.47 -0.75 4.18 3.97 1a5uB1 ILE 639 HB -0.03 -0.01 0.21 -0.04 1.89 2.01 1a5uB1 ILE 639 HG12 -0.01 -0.07 0.11 -0.04 1.49 1.48 1a5uB1 ILE 639 HG13 -0.06 0.02 -0.30 -0.04 1.21 0.83 1a5uB1 ILE 639 HG23 -0.00 0.00 0.10 -0.04 0.93 0.99 1a5uB1 ILE 639 HD13 -0.08 0.03 0.07 -0.04 0.88 0.86 1a5uB1 THR 640 H 0.02 0.14 0.20 -0.55 8.28 8.09 1a5uB1 THR 640 HA 0.06 0.07 0.46 -0.75 4.39 4.23 1a5uB1 THR 640 HB 0.17 0.04 -0.08 -0.04 4.32 4.41 1a5uB1 THR 640 HG23 0.07 -0.01 0.08 -0.04 1.22 1.32 1a5uB1 ALA 641 H -0.17 0.02 -0.10 -0.55 8.40 7.60 1a5uB1 ALA 641 HA -0.10 0.05 0.45 -0.75 4.34 3.98 1a5uB1 ALA 641 HB3 -0.94 0.01 0.01 -0.04 1.41 0.45 1a5uB1 ARG 642 H 0.26 0.20 0.17 -0.55 8.46 8.53 1a5uB1 ARG 642 HA 0.09 0.05 0.70 -0.75 4.34 4.43 1a5uB1 ARG 642 HB2 0.19 0.11 0.08 -0.04 1.90 2.24 1a5uB1 ARG 642 HB3 0.32 0.02 0.18 -0.04 1.80 2.28 1a5uB1 ARG 642 HG2 0.07 -0.15 -0.02 -0.04 1.67 1.53 1a5uB1 ARG 642 HG3 -0.00 0.13 0.12 -0.04 1.67 1.87 1a5uB1 ARG 642 HD2 0.09 0.05 -0.29 -0.04 3.22 3.03 1a5uB1 ARG 642 HD3 0.12 -0.05 -0.03 -0.04 3.22 3.21 1a5uB1 ASN 643 H 0.13 0.17 0.08 -0.55 8.53 8.36 1a5uB1 ASN 643 HA 0.21 0.16 0.54 -0.75 4.76 4.92 1a5uB1 ASN 643 HB2 0.13 0.02 0.04 -0.04 2.88 3.02 1a5uB1 ASN 643 HB3 0.15 -0.09 -0.03 -0.04 2.79 2.78 1a5uB1 ASN 643 HD21 0.12 0.18 -0.30 -0.04 7.03 6.99 1a5uB1 ASN 643 HD22 0.16 0.02 -0.11 -0.04 7.74 7.76 1a5uB1 THR 644 H 0.06 0.00 -0.06 -0.55 8.28 7.73 1a5uB1 THR 644 HA 0.02 0.24 0.70 -0.75 4.39 4.60 1a5uB1 THR 644 HB 0.03 -0.11 0.03 -0.04 4.32 4.23 1a5uB1 THR 644 HG23 0.01 0.04 -0.20 -0.04 1.22 1.02 1a5uB1 GLY 645 H -0.00 0.53 0.38 -0.55 8.43 8.78 1a5uB1 GLY 645 HA2 -0.06 0.08 0.44 -0.51 4.01 3.95 1a5uB1 GLY 645 HA3 -0.02 0.15 0.35 -0.51 4.01 3.98 1a5uB1 ILE 646 H -0.08 0.27 0.23 -0.55 8.25 8.11 1a5uB1 ILE 646 HA -0.01 0.17 0.98 -0.75 4.18 4.57 1a5uB1 ILE 646 HB -0.05 0.26 0.19 -0.04 1.89 2.26 1a5uB1 ILE 646 HG12 0.02 -0.13 -0.13 -0.04 1.49 1.20 1a5uB1 ILE 646 HG13 0.01 0.21 -0.22 -0.04 1.21 1.17 1a5uB1 ILE 646 HG23 -0.01 -0.07 -0.29 -0.04 0.93 0.52 1a5uB1 ILE 646 HD13 0.05 0.02 -0.12 -0.04 0.88 0.80 1a5uB1 ILE 647 H 0.01 0.80 0.34 -0.55 8.25 8.85 1a5uB1 ILE 647 HA 0.03 0.22 0.93 -0.75 4.18 4.61 1a5uB1 ILE 647 HB 0.06 -0.09 0.02 -0.04 1.89 1.84 1a5uB1 ILE 647 HG12 0.11 0.02 -0.24 -0.04 1.49 1.33 1a5uB1 ILE 647 HG13 0.02 0.07 -0.32 -0.04 1.21 0.95 1a5uB1 ILE 647 HG23 0.23 -0.04 -0.33 -0.04 0.93 0.75 1a5uB1 ILE 647 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 1a5uB1 CYS 648 H 0.02 0.86 0.35 -0.55 8.50 9.18 1a5uB1 CYS 648 HA 0.04 0.11 1.21 -0.75 4.58 5.19 1a5uB1 CYS 648 HB2 0.01 0.03 0.09 -0.04 2.97 3.07 1a5uB1 CYS 648 HB3 0.02 -0.01 -0.15 -0.04 2.97 2.79 1a5uB1 THR 649 H 0.06 0.80 0.37 -0.55 8.28 8.96 1a5uB1 THR 649 HA 0.06 0.04 0.52 -0.75 4.39 4.25 1a5uB1 THR 649 HB 0.06 -0.03 0.30 -0.04 4.32 4.62 1a5uB1 THR 649 HG23 0.08 0.00 -0.13 -0.04 1.22 1.13 1a5uB1 ILE 650 H 0.04 0.35 0.32 -0.55 8.25 8.41 1a5uB1 ILE 650 HA 0.03 0.12 0.58 -0.75 4.18 4.16 1a5uB1 ILE 650 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 1a5uB1 ILE 650 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 1a5uB1 ILE 650 HG13 0.01 0.05 -0.07 -0.04 1.21 1.17 1a5uB1 ILE 650 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1a5uB1 ILE 650 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.59 1a5uB1 GLY 651 H 0.03 0.13 0.26 -0.55 8.43 8.30 1a5uB1 GLY 651 HA2 0.10 0.08 0.55 -0.51 4.01 4.24 1a5uB1 GLY 651 HA3 0.08 0.07 0.41 -0.51 4.01 4.06 1a5uB1 PRO 652 HA 0.07 0.01 0.40 -0.51 4.44 4.40 1a5uB1 PRO 652 HB2 0.02 0.11 0.04 -0.04 2.28 2.42 1a5uB1 PRO 652 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1a5uB1 PRO 652 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1a5uB1 PRO 652 HG3 0.04 -0.02 0.10 -0.04 2.03 2.11 1a5uB1 PRO 652 HD2 0.06 0.22 0.09 -0.04 3.68 4.01 1a5uB1 PRO 652 HD3 0.12 0.05 0.22 -0.04 3.65 4.00 1a5uB1 ALA 653 H 0.03 0.79 -0.09 -0.55 8.40 8.59 1a5uB1 ALA 653 HA 0.00 0.10 0.67 -0.75 4.34 4.36 1a5uB1 ALA 653 HB3 0.01 0.05 -0.28 -0.04 1.41 1.15 1a5uB1 SER 654 H 0.02 0.08 0.01 -0.55 8.46 8.03 1a5uB1 SER 654 HA 0.01 0.19 0.93 -0.75 4.49 4.87 1a5uB1 SER 654 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.88 1a5uB1 SER 654 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 1a5uB1 ARG 655 H 0.01 0.69 0.13 -0.55 8.46 8.74 1a5uB1 ARG 655 HA -0.02 -0.00 0.29 -0.75 4.34 3.84 1a5uB1 ARG 655 HB2 -0.00 0.03 -0.02 -0.04 1.90 1.86 1a5uB1 ARG 655 HB3 -0.05 -0.04 -0.18 -0.04 1.80 1.50 1a5uB1 ARG 655 HG2 -0.12 -0.04 -0.06 -0.04 1.67 1.40 1a5uB1 ARG 655 HG3 -0.01 0.21 -0.11 -0.04 1.67 1.72 1a5uB1 ARG 655 HD2 0.10 -0.09 -0.27 -0.04 3.22 2.92 1a5uB1 ARG 655 HD3 0.02 0.03 -0.14 -0.04 3.22 3.09 1a5uB1 SER 656 H 0.00 0.13 -0.31 -0.55 8.46 7.74 1a5uB1 SER 656 HA -0.00 0.09 0.58 -0.75 4.49 4.40 1a5uB1 SER 656 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1a5uB1 SER 656 HB3 0.00 0.09 0.08 -0.04 3.93 4.07 1a5uB1 VAL 657 H 0.00 0.14 0.22 -0.55 8.24 8.05 1a5uB1 VAL 657 HA 0.01 0.21 0.42 -0.75 4.13 4.02 1a5uB1 VAL 657 HB -0.00 -0.09 0.17 -0.04 2.12 2.15 1a5uB1 VAL 657 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.82 1a5uB1 VAL 657 HG23 -0.00 0.03 0.13 -0.04 0.95 1.07 1a5uB1 GLU 658 H 0.01 0.07 -0.03 -0.55 8.60 8.10 1a5uB1 GLU 658 HA 0.01 0.14 0.41 -0.75 4.29 4.11 1a5uB1 GLU 658 HB2 0.01 -0.05 0.13 -0.04 2.09 2.13 1a5uB1 GLU 658 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1a5uB1 GLU 658 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1a5uB1 GLU 658 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1a5uB1 THR 659 H 0.01 0.03 -0.30 -0.55 8.28 7.47 1a5uB1 THR 659 HA 0.02 0.05 0.46 -0.75 4.39 4.17 1a5uB1 THR 659 HB 0.01 0.18 0.02 -0.04 4.32 4.49 1a5uB1 THR 659 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 1a5uB1 LEU 660 H 0.02 0.71 -0.12 -0.55 8.37 8.44 1a5uB1 LEU 660 HA 0.03 -0.03 0.41 -0.75 4.35 4.00 1a5uB1 LEU 660 HB2 0.02 0.16 0.12 -0.04 1.64 1.90 1a5uB1 LEU 660 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.60 1a5uB1 LEU 660 HG 0.03 -0.04 -0.06 -0.04 1.64 1.52 1a5uB1 LEU 660 HD13 0.02 0.10 -0.06 -0.04 0.93 0.94 1a5uB1 LEU 660 HD23 0.01 -0.00 -0.36 -0.04 0.89 0.49 1a5uB1 LYS 661 H 0.06 0.39 -0.37 -0.55 8.42 7.94 1a5uB1 LYS 661 HA 0.25 0.11 0.47 -0.75 4.32 4.39 1a5uB1 LYS 661 HB2 0.06 0.08 0.28 -0.04 1.87 2.24 1a5uB1 LYS 661 HB3 0.15 -0.04 0.02 -0.04 1.79 1.88 1a5uB1 LYS 661 HG2 -0.06 0.02 0.05 -0.04 1.46 1.43 1a5uB1 LYS 661 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1a5uB1 LYS 661 HD2 -0.00 -0.05 -0.31 -0.04 1.69 1.28 1a5uB1 LYS 661 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.57 1a5uB1 LYS 661 HE2 -0.16 0.11 0.01 -0.04 2.99 2.90 1a5uB1 LYS 661 HE3 -0.06 -0.10 -0.08 -0.04 2.99 2.71 1a5uB1 GLU 662 H 0.06 0.38 -0.13 -0.55 8.60 8.36 1a5uB1 GLU 662 HA 0.05 0.05 0.49 -0.75 4.29 4.12 1a5uB1 GLU 662 HB2 0.03 0.07 0.23 -0.04 2.09 2.37 1a5uB1 GLU 662 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 1a5uB1 GLU 662 HG2 0.04 0.19 0.10 -0.04 2.34 2.63 1a5uB1 GLU 662 HG3 0.03 -0.08 0.03 -0.04 2.34 2.28 1a5uB1 MET 663 H 0.03 0.72 -0.02 -0.55 8.47 8.66 1a5uB1 MET 663 HA 0.00 -0.06 0.31 -0.75 4.52 4.02 1a5uB1 MET 663 HB2 0.01 0.17 0.09 -0.04 2.15 2.38 1a5uB1 MET 663 HB3 -0.00 -0.07 -0.08 -0.04 2.03 1.84 1a5uB1 MET 663 HG2 0.02 0.21 -0.05 -0.04 2.63 2.77 1a5uB1 MET 663 HG3 0.02 -0.01 -0.08 -0.04 2.56 2.44 1a5uB1 MET 663 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.92 1a5uB1 ILE 664 H 0.01 0.45 -0.38 -0.55 8.25 7.78 1a5uB1 ILE 664 HA -0.09 0.13 0.50 -0.75 4.18 3.97 1a5uB1 ILE 664 HB 0.03 0.14 0.21 -0.04 1.89 2.24 1a5uB1 ILE 664 HG12 -0.08 0.10 0.01 -0.04 1.49 1.48 1a5uB1 ILE 664 HG13 -0.01 -0.12 -0.01 -0.04 1.21 1.02 1a5uB1 ILE 664 HG23 -0.47 0.01 -0.17 -0.04 0.93 0.25 1a5uB1 ILE 664 HD13 0.17 0.00 -0.13 -0.04 0.88 0.88 1a5uB1 LYS 665 H -0.05 0.51 -0.03 -0.55 8.42 8.30 1a5uB1 LYS 665 HA -0.17 0.07 0.42 -0.75 4.32 3.88 1a5uB1 LYS 665 HB2 0.00 0.02 0.23 -0.04 1.87 2.09 1a5uB1 LYS 665 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.64 1a5uB1 LYS 665 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 1a5uB1 LYS 665 HG3 -0.11 0.04 0.06 -0.04 1.46 1.41 1a5uB1 LYS 665 HD2 0.22 -0.03 -0.02 -0.04 1.69 1.82 1a5uB1 LYS 665 HD3 0.10 -0.04 -0.07 -0.04 1.68 1.62 1a5uB1 LYS 665 HE2 0.04 0.00 -0.01 -0.04 2.99 2.97 1a5uB1 LYS 665 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 1a5uB1 SER 666 H -0.05 0.52 -0.34 -0.55 8.46 8.05 1a5uB1 SER 666 HA -0.06 0.03 0.43 -0.75 4.49 4.14 1a5uB1 SER 666 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 1a5uB1 SER 666 HB3 -0.01 -0.13 0.03 -0.04 3.93 3.78 1a5uB1 GLY 667 H -0.11 0.38 -0.37 -0.55 8.43 7.79 1a5uB1 GLY 667 HA2 -0.16 0.10 0.21 -0.51 4.01 3.64 1a5uB1 GLY 667 HA3 -0.16 0.10 0.83 -0.51 4.01 4.26 1a5uB1 MET 668 H -0.08 0.59 0.22 -0.55 8.47 8.66 1a5uB1 MET 668 HA -0.07 -0.05 0.45 -0.75 4.52 4.09 1a5uB1 MET 668 HB2 -0.03 -0.11 -0.05 -0.04 2.15 1.92 1a5uB1 MET 668 HB3 -0.05 0.03 -0.33 -0.04 2.03 1.64 1a5uB1 MET 668 HG2 -0.06 0.06 -0.63 -0.04 2.63 1.96 1a5uB1 MET 668 HG3 -0.02 -0.07 -0.11 -0.04 2.56 2.31 1a5uB1 MET 668 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 1a5uB1 ASN 669 H -0.13 0.32 0.41 -0.55 8.53 8.57 1a5uB1 ASN 669 HA -0.37 0.34 1.01 -0.75 4.76 4.98 1a5uB1 ASN 669 HB2 -0.35 -0.12 0.11 -0.04 2.88 2.48 1a5uB1 ASN 669 HB3 -1.49 0.04 0.11 -0.04 2.79 1.41 1a5uB1 ASN 669 HD21 -0.18 0.05 -0.09 -0.04 7.03 6.77 1a5uB1 ASN 669 HD22 -0.36 0.07 -0.10 -0.04 7.74 7.31 1a5uB1 VAL 670 H -0.09 0.35 0.30 -0.55 8.24 8.26 1a5uB1 VAL 670 HA -0.00 0.25 1.05 -0.75 4.13 4.68 1a5uB1 VAL 670 HB 0.06 -0.14 -0.04 -0.04 2.12 1.96 1a5uB1 VAL 670 HG13 0.10 -0.03 -0.46 -0.04 0.97 0.54 1a5uB1 VAL 670 HG23 0.05 0.04 -0.30 -0.04 0.95 0.70 1a5uB1 ALA 671 H 0.01 0.71 0.13 -0.55 8.40 8.70 1a5uB1 ALA 671 HA 0.01 0.18 0.72 -0.75 4.34 4.50 1a5uB1 ALA 671 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1a5uB1 ARG 672 H 0.03 0.60 0.07 -0.55 8.46 8.60 1a5uB1 ARG 672 HA -0.08 0.23 1.05 -0.75 4.34 4.78 1a5uB1 ARG 672 HB2 0.08 0.05 -0.28 -0.04 1.90 1.71 1a5uB1 ARG 672 HB3 0.09 -0.02 -0.27 -0.04 1.80 1.56 1a5uB1 ARG 672 HG2 0.03 -0.04 -0.72 -0.04 1.67 0.90 1a5uB1 ARG 672 HG3 -0.05 -0.00 -0.32 -0.04 1.67 1.25 1a5uB1 ARG 672 HD2 0.25 0.05 -0.24 -0.04 3.22 3.24 1a5uB1 ARG 672 HD3 0.11 -0.05 -0.17 -0.04 3.22 3.07 1a5uB1 MET 673 H -0.08 0.66 0.16 -0.55 8.47 8.67 1a5uB1 MET 673 HA 0.01 0.14 0.86 -0.75 4.52 4.77 1a5uB1 MET 673 HB2 0.08 0.26 0.38 -0.04 2.15 2.83 1a5uB1 MET 673 HB3 0.03 -0.08 0.01 -0.04 2.03 1.95 1a5uB1 MET 673 HG2 0.10 0.05 -0.04 -0.04 2.63 2.71 1a5uB1 MET 673 HG3 0.09 -0.07 -0.01 -0.04 2.56 2.52 1a5uB1 MET 673 HE3 0.03 0.01 -0.19 -0.04 2.10 1.91 1a5uB1 ASN 674 H 0.04 0.29 0.13 -0.55 8.53 8.44 1a5uB1 ASN 674 HA 0.05 0.08 0.64 -0.75 4.76 4.77 1a5uB1 ASN 674 HB2 0.08 0.02 0.06 -0.04 2.88 3.00 1a5uB1 ASN 674 HB3 0.10 0.05 0.21 -0.04 2.79 3.12 1a5uB1 ASN 674 HD21 0.03 0.02 -0.04 -0.04 7.03 6.99 1a5uB1 ASN 674 HD22 0.09 0.01 -0.02 -0.04 7.74 7.77 1a5uB1 PHE 675 H 0.19 0.89 0.42 -0.55 8.34 9.30 1a5uB1 PHE 675 HA -0.11 0.23 0.57 -0.75 4.62 4.55 1a5uB1 PHE 675 HB2 -0.06 0.14 0.11 -0.04 3.15 3.30 1a5uB1 PHE 675 HB3 -0.00 -0.13 0.15 -0.04 3.06 3.04 1a5uB1 PHE 675 HD2 -0.08 0.05 -0.05 -0.04 7.28 7.17 1a5uB1 PHE 675 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.15 1a5uB1 PHE 675 HZ 0.35 0.01 -0.08 -0.04 7.32 7.55 1a5uB1 SER 676 H -0.01 -0.02 -0.72 -0.55 8.46 7.16 1a5uB1 SER 676 HA -0.10 0.00 0.39 -0.75 4.49 4.02 1a5uB1 SER 676 HB2 -0.15 -0.06 -0.00 -0.04 3.95 3.70 1a5uB1 SER 676 HB3 -0.62 0.00 -0.02 -0.04 3.93 3.25 1a5uB1 HIS 677 H 0.03 0.40 -0.28 -0.55 8.41 8.02 1a5uB1 HIS 677 HA 0.02 0.15 0.70 -0.75 4.63 4.74 1a5uB1 HIS 677 HB2 -0.00 -0.00 -0.08 -0.04 3.26 3.14 1a5uB1 HIS 677 HB3 -0.04 -0.08 0.12 -0.04 3.20 3.16 1a5uB1 HIS 677 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.83 1a5uB1 HIS 677 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1a5uB1 GLY 678 H 0.01 0.07 0.10 -0.55 8.43 8.07 1a5uB1 GLY 678 HA2 -0.25 -0.03 0.39 -0.51 4.01 3.62 1a5uB1 GLY 678 HA3 -0.25 0.13 0.52 -0.51 4.01 3.90 1a5uB1 THR 679 H -0.09 0.07 0.18 -0.55 8.28 7.90 1a5uB1 THR 679 HA 0.01 0.30 0.80 -0.75 4.39 4.75 1a5uB1 THR 679 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 1a5uB1 THR 679 HG23 -0.05 0.04 -0.01 -0.04 1.22 1.16 1a5uB1 HIS 680 H -0.03 0.23 0.17 -0.55 8.41 8.23 1a5uB1 HIS 680 HA -0.32 0.12 0.37 -0.75 4.63 4.05 1a5uB1 HIS 680 HB2 -0.23 -0.04 0.12 -0.04 3.26 3.07 1a5uB1 HIS 680 HB3 -0.69 0.10 -0.02 -0.04 3.20 2.55 1a5uB1 HIS 680 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1a5uB1 HIS 680 HE1 -0.05 0.10 -0.11 -0.04 7.75 7.64 1a5uB1 GLU 681 H 0.06 0.02 -0.20 -0.55 8.60 7.93 1a5uB1 GLU 681 HA 0.12 0.17 0.40 -0.75 4.29 4.23 1a5uB1 GLU 681 HB2 0.07 0.09 0.05 -0.04 2.09 2.25 1a5uB1 GLU 681 HB3 0.04 -0.07 0.07 -0.04 1.99 2.00 1a5uB1 GLU 681 HG2 0.06 0.04 -0.27 -0.04 2.34 2.13 1a5uB1 GLU 681 HG3 0.04 0.06 -0.03 -0.04 2.34 2.38 1a5uB1 TYR 682 H 0.11 0.03 -0.37 -0.55 8.29 7.50 1a5uB1 TYR 682 HA -0.06 0.11 0.43 -0.75 4.56 4.29 1a5uB1 TYR 682 HB2 -0.15 -0.11 0.16 -0.04 3.06 2.91 1a5uB1 TYR 682 HB3 -0.37 0.11 0.24 -0.04 2.98 2.92 1a5uB1 TYR 682 HD2 -0.48 0.03 0.00 -0.04 7.15 6.67 1a5uB1 TYR 682 HE2 -0.11 0.05 -0.03 -0.04 6.85 6.71 1a5uB1 HIS 683 H -0.06 0.58 0.05 -0.55 8.41 8.44 1a5uB1 HIS 683 HA -0.17 0.01 0.32 -0.75 4.63 4.03 1a5uB1 HIS 683 HB2 0.08 0.04 0.06 -0.04 3.26 3.40 1a5uB1 HIS 683 HB3 0.11 0.01 -0.03 -0.04 3.20 3.25 1a5uB1 HIS 683 HD2 -0.73 -0.01 -0.27 -0.04 6.97 5.90 1a5uB1 HIS 683 HE1 -0.07 -0.03 0.01 -0.04 7.75 7.62 1a5uB1 ALA 684 H 0.30 0.60 -0.20 -0.55 8.40 8.54 1a5uB1 ALA 684 HA 0.20 0.04 0.34 -0.75 4.34 4.17 1a5uB1 ALA 684 HB3 0.29 0.03 0.03 -0.04 1.41 1.72 1a5uB1 GLU 685 H 0.02 0.44 -0.53 -0.55 8.60 7.97 1a5uB1 GLU 685 HA 0.01 0.05 0.57 -0.75 4.29 4.17 1a5uB1 GLU 685 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1a5uB1 GLU 685 HB3 -0.07 0.12 0.23 -0.04 1.99 2.24 1a5uB1 GLU 685 HG2 -0.08 -0.00 -0.22 -0.04 2.34 2.00 1a5uB1 GLU 685 HG3 -0.02 -0.05 0.13 -0.04 2.34 2.35 1a5uB1 THR 686 H -0.14 0.32 -0.08 -0.55 8.28 7.84 1a5uB1 THR 686 HA -0.10 0.05 0.46 -0.75 4.39 4.04 1a5uB1 THR 686 HB -0.05 0.11 0.18 -0.04 4.32 4.52 1a5uB1 THR 686 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1a5uB1 ILE 687 H 0.04 0.74 0.04 -0.55 8.25 8.52 1a5uB1 ILE 687 HA 0.02 0.01 0.32 -0.75 4.18 3.77 1a5uB1 ILE 687 HB 0.04 0.09 0.10 -0.04 1.89 2.08 1a5uB1 ILE 687 HG12 0.06 -0.07 -0.00 -0.04 1.49 1.44 1a5uB1 ILE 687 HG13 0.13 0.11 -0.13 -0.04 1.21 1.29 1a5uB1 ILE 687 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.82 1a5uB1 ILE 687 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1a5uB1 LYS 688 H 0.02 0.44 -0.44 -0.55 8.42 7.89 1a5uB1 LYS 688 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1a5uB1 LYS 688 HB2 0.02 0.23 0.29 -0.04 1.87 2.37 1a5uB1 LYS 688 HB3 0.00 0.09 0.17 -0.04 1.79 2.01 1a5uB1 LYS 688 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 1a5uB1 LYS 688 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1a5uB1 LYS 688 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1a5uB1 LYS 688 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1a5uB1 LYS 688 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1a5uB1 LYS 688 HE3 0.00 0.04 0.07 -0.04 2.99 3.06 1a5uB1 ASN 689 H -0.01 0.56 -0.04 -0.55 8.53 8.50 1a5uB1 ASN 689 HA 0.01 -0.06 0.45 -0.75 4.76 4.40 1a5uB1 ASN 689 HB2 -0.02 0.15 0.21 -0.04 2.88 3.19 1a5uB1 ASN 689 HB3 -0.00 -0.09 0.05 -0.04 2.79 2.71 1a5uB1 ASN 689 HD21 -0.02 -0.12 -0.01 -0.04 7.03 6.83 1a5uB1 ASN 689 HD22 -0.04 0.15 -0.00 -0.04 7.74 7.81 1a5uB1 VAL 690 H 0.01 0.67 -0.14 -0.55 8.24 8.22 1a5uB1 VAL 690 HA 0.03 0.02 0.42 -0.75 4.13 3.84 1a5uB1 VAL 690 HB 0.02 0.17 0.12 -0.04 2.12 2.39 1a5uB1 VAL 690 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 1a5uB1 VAL 690 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1a5uB1 ARG 691 H 0.03 0.68 -0.11 -0.55 8.46 8.51 1a5uB1 ARG 691 HA 0.07 0.03 0.48 -0.75 4.34 4.16 1a5uB1 ARG 691 HB2 0.03 0.07 0.19 -0.04 1.90 2.15 1a5uB1 ARG 691 HB3 0.05 -0.08 0.09 -0.04 1.80 1.82 1a5uB1 ARG 691 HG2 0.05 -0.02 0.03 -0.04 1.67 1.68 1a5uB1 ARG 691 HG3 0.03 0.19 0.10 -0.04 1.67 1.94 1a5uB1 ARG 691 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1a5uB1 ARG 691 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1a5uB1 THR 692 H 0.03 0.64 -0.09 -0.55 8.28 8.30 1a5uB1 THR 692 HA 0.02 -0.01 0.33 -0.75 4.39 3.98 1a5uB1 THR 692 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1a5uB1 THR 692 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.10 1a5uB1 ALA 693 H 0.03 0.85 -0.03 -0.55 8.40 8.71 1a5uB1 ALA 693 HA 0.00 -0.06 0.40 -0.75 4.34 3.93 1a5uB1 ALA 693 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 1a5uB1 THR 694 H 0.10 0.66 -0.09 -0.55 8.28 8.40 1a5uB1 THR 694 HA 0.22 0.07 0.39 -0.75 4.39 4.32 1a5uB1 THR 694 HB 0.15 -0.02 0.17 -0.04 4.32 4.58 1a5uB1 THR 694 HG23 0.07 -0.01 0.02 -0.04 1.22 1.26 1a5uB1 GLU 695 H 0.13 0.58 -0.10 -0.55 8.60 8.66 1a5uB1 GLU 695 HA 0.30 -0.02 0.37 -0.75 4.29 4.18 1a5uB1 GLU 695 HB2 0.06 0.14 0.09 -0.04 2.09 2.34 1a5uB1 GLU 695 HB3 0.06 -0.10 0.07 -0.04 1.99 1.99 1a5uB1 GLU 695 HG2 0.12 0.17 0.08 -0.04 2.34 2.67 1a5uB1 GLU 695 HG3 0.07 -0.07 0.02 -0.04 2.34 2.32 1a5uB1 SER 696 H -0.04 0.46 -0.50 -0.55 8.46 7.84 1a5uB1 SER 696 HA -0.15 -0.05 0.39 -0.75 4.49 3.93 1a5uB1 SER 696 HB2 -0.44 -0.11 0.11 -0.04 3.95 3.47 1a5uB1 SER 696 HB3 -0.21 -0.05 0.13 -0.04 3.93 3.75 1a5uB1 PHE 697 H 0.14 0.54 -0.26 -0.55 8.34 8.20 1a5uB1 PHE 697 HA 0.07 0.13 0.69 -0.75 4.62 4.76 1a5uB1 PHE 697 HB2 0.03 0.01 0.06 -0.04 3.15 3.20 1a5uB1 PHE 697 HB3 0.04 0.09 0.03 -0.04 3.06 3.19 1a5uB1 PHE 697 HD2 -0.00 0.15 0.09 -0.04 7.28 7.47 1a5uB1 PHE 697 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1a5uB1 PHE 697 HZ -0.01 -0.05 0.06 -0.04 7.32 7.27 1a5uB1 ALA 698 H 0.29 0.42 -0.24 -0.55 8.40 8.33 1a5uB1 ALA 698 HA 0.21 0.04 0.20 -0.75 4.34 4.03 1a5uB1 ALA 698 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1a5uB1 SER 699 H 0.07 0.25 -0.48 -0.55 8.46 7.74 1a5uB1 SER 699 HA 0.01 -0.02 0.35 -0.75 4.49 4.08 1a5uB1 SER 699 HB2 0.02 -0.06 0.02 -0.04 3.95 3.89 1a5uB1 SER 699 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1a5uB1 ASP 700 H 0.13 0.59 -0.67 -0.55 8.40 7.90 1a5uB1 ASP 700 HA 0.05 0.15 0.91 -0.75 4.63 4.98 1a5uB1 ASP 700 HB2 0.07 0.01 -0.08 -0.04 2.71 2.67 1a5uB1 ASP 700 HB3 0.11 0.11 0.14 -0.04 2.70 3.03 1a5uB1 PRO 701 HA 0.04 0.09 0.35 -0.51 4.44 4.40 1a5uB1 PRO 701 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1a5uB1 PRO 701 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 1a5uB1 PRO 701 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1a5uB1 PRO 701 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1a5uB1 PRO 701 HD2 0.03 0.01 0.12 -0.04 3.68 3.81 1a5uB1 PRO 701 HD3 0.02 0.36 -0.06 -0.04 3.65 3.93 1a5uB1 ILE 702 H 0.04 -0.05 -0.68 -0.55 8.25 7.02 1a5uB1 ILE 702 HA 0.02 0.12 0.59 -0.75 4.18 4.16 1a5uB1 ILE 702 HB 0.01 -0.04 0.04 -0.04 1.89 1.86 1a5uB1 ILE 702 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.27 1a5uB1 ILE 702 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 1a5uB1 ILE 702 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1a5uB1 ILE 702 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 1a5uB1 LEU 703 H 0.06 -0.03 0.04 -0.55 8.37 7.89 1a5uB1 LEU 703 HA 0.00 0.24 0.79 -0.75 4.35 4.63 1a5uB1 LEU 703 HB2 0.04 -0.12 0.12 -0.04 1.64 1.65 1a5uB1 LEU 703 HB3 0.05 -0.02 0.17 -0.04 1.64 1.80 1a5uB1 LEU 703 HG -0.03 0.14 -0.06 -0.04 1.64 1.65 1a5uB1 LEU 703 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1a5uB1 LEU 703 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 1a5uB1 TYR 704 H 0.17 0.10 -0.68 -0.55 8.29 7.34 1a5uB1 TYR 704 HA 0.10 0.01 0.42 -0.75 4.56 4.33 1a5uB1 TYR 704 HB2 0.07 -0.04 -0.38 -0.04 3.06 2.67 1a5uB1 TYR 704 HB3 0.03 0.06 -0.08 -0.04 2.98 2.95 1a5uB1 TYR 704 HD2 0.07 -0.03 -0.28 -0.04 7.15 6.86 1a5uB1 TYR 704 HE2 0.05 -0.06 -0.22 -0.04 6.85 6.58 1a5uB1 ARG 705 H -0.69 0.14 0.08 -0.55 8.46 7.44 1a5uB1 ARG 705 HA -0.19 0.25 0.84 -0.75 4.34 4.48 1a5uB1 ARG 705 HB2 -0.33 -0.06 0.07 -0.04 1.90 1.53 1a5uB1 ARG 705 HB3 -0.17 0.09 -0.06 -0.04 1.80 1.62 1a5uB1 ARG 705 HG2 -0.04 0.06 -0.04 -0.04 1.67 1.61 1a5uB1 ARG 705 HG3 -0.13 0.03 -0.37 -0.04 1.67 1.16 1a5uB1 ARG 705 HD2 -0.18 -0.02 -0.07 -0.04 3.22 2.91 1a5uB1 ARG 705 HD3 -0.07 0.03 -0.05 -0.04 3.22 3.09 1a5uB1 PRO 706 HA -0.00 -0.05 0.37 -0.51 4.44 4.25 1a5uB1 PRO 706 HB2 0.04 0.07 -0.17 -0.04 2.28 2.19 1a5uB1 PRO 706 HB3 0.10 -0.10 -0.06 -0.04 2.02 1.93 1a5uB1 PRO 706 HG2 -0.01 0.10 -0.08 -0.04 2.03 2.00 1a5uB1 PRO 706 HG3 0.13 -0.13 -0.10 -0.04 2.03 1.88 1a5uB1 PRO 706 HD2 -0.01 0.26 0.23 -0.04 3.68 4.12 1a5uB1 PRO 706 HD3 0.01 0.12 -0.04 -0.04 3.65 3.70 1a5uB1 VAL 707 H 0.08 0.12 0.18 -0.55 8.24 8.07 1a5uB1 VAL 707 HA 0.06 0.41 1.08 -0.75 4.13 4.93 1a5uB1 VAL 707 HB 0.04 -0.13 0.12 -0.04 2.12 2.10 1a5uB1 VAL 707 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1a5uB1 VAL 707 HG23 -0.05 0.08 -0.13 -0.04 0.95 0.80 1a5uB1 ALA 708 H 0.12 0.56 0.31 -0.55 8.40 8.84 1a5uB1 ALA 708 HA 0.09 0.10 0.64 -0.75 4.34 4.41 1a5uB1 ALA 708 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 1a5uB1 VAL 709 H 0.03 0.18 0.20 -0.55 8.24 8.10 1a5uB1 VAL 709 HA -0.01 0.26 1.03 -0.75 4.13 4.65 1a5uB1 VAL 709 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 1a5uB1 VAL 709 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1a5uB1 VAL 709 HG23 0.02 0.04 -0.11 -0.04 0.95 0.85 1a5uB1 ALA 710 H -0.10 0.71 0.31 -0.55 8.40 8.77 1a5uB1 ALA 710 HA -0.26 0.30 1.09 -0.75 4.34 4.72 1a5uB1 ALA 710 HB3 -0.82 -0.01 -0.17 -0.04 1.41 0.37 1a5uB1 LEU 711 H -0.33 0.60 0.32 -0.55 8.37 8.41 1a5uB1 LEU 711 HA -0.05 0.15 0.99 -0.75 4.35 4.69 1a5uB1 LEU 711 HB2 -0.17 0.06 0.01 -0.04 1.64 1.50 1a5uB1 LEU 711 HB3 -0.19 0.01 0.15 -0.04 1.64 1.56 1a5uB1 LEU 711 HG -0.38 0.03 0.03 -0.04 1.64 1.28 1a5uB1 LEU 711 HD13 -0.68 0.00 -0.08 -0.04 0.93 0.14 1a5uB1 LEU 711 HD23 -0.32 -0.03 -0.38 -0.04 0.89 0.12 1a5uB1 ASP 712 H 0.06 0.90 0.31 -0.55 8.40 9.12 1a5uB1 ASP 712 HA 0.05 0.23 1.01 -0.75 4.63 5.18 1a5uB1 ASP 712 HB2 0.02 -0.02 -0.19 -0.04 2.71 2.48 1a5uB1 ASP 712 HB3 0.08 -0.12 0.06 -0.04 2.70 2.67 1a5uB1 THR 713 H 0.06 0.65 0.27 -0.55 8.28 8.71 1a5uB1 THR 713 HA 0.06 0.06 0.51 -0.75 4.39 4.27 1a5uB1 THR 713 HB 0.03 -0.14 0.08 -0.04 4.32 4.25 1a5uB1 THR 713 HG23 -0.02 0.07 -0.02 -0.04 1.22 1.22 1a5uB1 LYS 714 H 0.09 0.15 0.08 -0.55 8.42 8.19 1a5uB1 LYS 714 HA 0.01 0.01 0.32 -0.75 4.32 3.90 1a5uB1 LYS 714 HB2 0.06 0.20 -0.09 -0.04 1.87 2.00 1a5uB1 LYS 714 HB3 0.04 -0.15 0.08 -0.04 1.79 1.72 1a5uB1 LYS 714 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 1a5uB1 LYS 714 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.39 1a5uB1 LYS 714 HD2 -0.08 0.12 0.18 -0.04 1.69 1.87 1a5uB1 LYS 714 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1a5uB1 LYS 714 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 1a5uB1 LYS 714 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1a5uB1 GLY 715 H 0.03 -0.12 -0.15 -0.55 8.43 7.64 1a5uB1 GLY 715 HA2 0.04 0.00 0.25 -0.51 4.01 3.79 1a5uB1 GLY 715 HA3 0.03 0.16 0.38 -0.51 4.01 4.07 1a5uB1 PRO 716 HA -0.07 -0.04 0.39 -0.51 4.44 4.21 1a5uB1 PRO 716 HB2 -0.37 -0.04 -0.11 -0.04 2.28 1.72 1a5uB1 PRO 716 HB3 -0.05 0.05 -0.03 -0.04 2.02 1.95 1a5uB1 PRO 716 HG2 0.41 0.00 0.02 -0.04 2.03 2.43 1a5uB1 PRO 716 HG3 0.19 0.26 -0.01 -0.04 2.03 2.42 1a5uB1 PRO 716 HD2 0.11 0.08 0.01 -0.04 3.68 3.84 1a5uB1 PRO 716 HD3 0.08 0.20 0.14 -0.04 3.65 4.04 1a5uB1 GLU 717 H -0.14 0.15 0.16 -0.55 8.60 8.23 1a5uB1 GLU 717 HA -0.23 0.16 0.70 -0.75 4.29 4.17 1a5uB1 GLU 717 HB2 -0.07 -0.03 -0.16 -0.04 2.09 1.80 1a5uB1 GLU 717 HB3 -0.06 -0.03 -0.27 -0.04 1.99 1.58 1a5uB1 GLU 717 HG2 -0.10 -0.05 0.09 -0.04 2.34 2.24 1a5uB1 GLU 717 HG3 -0.09 0.21 -0.21 -0.04 2.34 2.20 1a5uB1 ILE 718 H -0.14 0.29 0.21 -0.55 8.25 8.07 1a5uB1 ILE 718 HA -0.09 0.12 0.93 -0.75 4.18 4.39 1a5uB1 ILE 718 HB -0.07 0.03 0.13 -0.04 1.89 1.94 1a5uB1 ILE 718 HG12 -0.29 0.01 -0.19 -0.04 1.49 0.98 1a5uB1 ILE 718 HG13 -0.23 0.02 -0.13 -0.04 1.21 0.83 1a5uB1 ILE 718 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1a5uB1 ILE 718 HD13 -0.08 0.00 -0.15 -0.04 0.88 0.62 1a5uB1 ARG 719 H -0.04 0.12 0.22 -0.55 8.46 8.21 1a5uB1 ARG 719 HA 0.02 0.31 0.86 -0.75 4.34 4.77 1a5uB1 ARG 719 HB2 0.05 -0.07 -0.03 -0.04 1.90 1.82 1a5uB1 ARG 719 HB3 0.08 0.14 -0.02 -0.04 1.80 1.96 1a5uB1 ARG 719 HG2 0.02 0.04 -0.14 -0.04 1.67 1.56 1a5uB1 ARG 719 HG3 0.01 -0.09 -0.33 -0.04 1.67 1.23 1a5uB1 ARG 719 HD2 0.05 -0.05 -0.07 -0.04 3.22 3.11 1a5uB1 ARG 719 HD3 0.06 0.11 -0.09 -0.04 3.22 3.26 1a5uB1 THR 720 H 0.07 0.45 0.20 -0.55 8.28 8.45 1a5uB1 THR 720 HA 0.06 0.10 0.87 -0.75 4.39 4.67 1a5uB1 THR 720 HB 0.14 -0.01 0.21 -0.04 4.32 4.61 1a5uB1 THR 720 HG23 0.05 0.05 -0.08 -0.04 1.22 1.20 1a5uB1 GLY 721 H 0.36 0.35 0.29 -0.55 8.43 8.88 1a5uB1 GLY 721 HA2 0.35 0.15 0.62 -0.51 4.01 4.61 1a5uB1 GLY 721 HA3 0.37 0.09 0.40 -0.51 4.01 4.36 1a5uB1 LEU 722 H 0.03 0.38 0.28 -0.55 8.37 8.51 1a5uB1 LEU 722 HA 0.05 0.07 0.64 -0.75 4.35 4.36 1a5uB1 LEU 722 HB2 -0.02 -0.09 0.05 -0.04 1.64 1.53 1a5uB1 LEU 722 HB3 0.00 0.13 -0.32 -0.04 1.64 1.41 1a5uB1 LEU 722 HG -0.02 0.01 0.04 -0.04 1.64 1.63 1a5uB1 LEU 722 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.65 1a5uB1 LEU 722 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.69 1a5uB1 ILE 723 H 0.04 0.29 0.12 -0.55 8.25 8.15 1a5uB1 ILE 723 HA 0.05 0.14 0.49 -0.75 4.18 4.11 1a5uB1 ILE 723 HB 0.03 0.06 -0.10 -0.04 1.89 1.84 1a5uB1 ILE 723 HG12 0.07 -0.07 -0.39 -0.04 1.49 1.05 1a5uB1 ILE 723 HG13 0.06 0.08 -0.56 -0.04 1.21 0.74 1a5uB1 ILE 723 HG23 0.04 0.00 -0.38 -0.04 0.93 0.55 1a5uB1 ILE 723 HD13 0.07 -0.03 -0.37 -0.04 0.88 0.51 1a5uB1 LYS 724 H 0.03 0.44 0.17 -0.55 8.42 8.50 1a5uB1 LYS 724 HA 0.01 0.05 0.35 -0.75 4.32 3.97 1a5uB1 LYS 724 HB2 0.01 0.05 -0.04 -0.04 1.87 1.85 1a5uB1 LYS 724 HB3 0.00 0.00 0.18 -0.04 1.79 1.94 1a5uB1 LYS 724 HG2 0.03 0.11 0.02 -0.04 1.46 1.57 1a5uB1 LYS 724 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1a5uB1 LYS 724 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1a5uB1 LYS 724 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1a5uB1 LYS 724 HE2 0.04 0.05 0.01 -0.04 2.99 3.05 1a5uB1 LYS 724 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1a5uB1 GLY 725 H -0.01 0.41 -0.15 -0.55 8.43 8.13 1a5uB1 GLY 725 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1a5uB1 GLY 725 HA3 -0.03 0.00 0.36 -0.51 4.01 3.83 1a5uB1 SER 726 H -0.00 0.42 -0.95 -0.55 8.46 7.38 1a5uB1 SER 726 HA -0.01 0.13 0.88 -0.75 4.49 4.74 1a5uB1 SER 726 HB2 -0.01 0.09 0.03 -0.04 3.95 4.02 1a5uB1 SER 726 HB3 -0.00 0.21 0.09 -0.04 3.93 4.19 1a5uB1 GLY 727 H -0.01 0.20 0.18 -0.55 8.43 8.26 1a5uB1 GLY 727 HA2 0.01 0.10 0.61 -0.51 4.01 4.21 1a5uB1 GLY 727 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1a5uB1 THR 728 H -0.00 -0.03 -0.06 -0.55 8.28 7.63 1a5uB1 THR 728 HA -0.01 0.33 1.11 -0.75 4.39 5.07 1a5uB1 THR 728 HB -0.02 0.04 0.12 -0.04 4.32 4.42 1a5uB1 THR 728 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1a5uB1 ALA 729 H 0.00 0.01 -0.24 -0.55 8.40 7.63 1a5uB1 ALA 729 HA -0.01 0.14 0.56 -0.75 4.34 4.27 1a5uB1 ALA 729 HB3 0.00 0.06 0.05 -0.04 1.41 1.49 1a5uB1 GLU 730 H -0.01 0.18 0.20 -0.55 8.60 8.43 1a5uB1 GLU 730 HA 0.04 0.38 0.96 -0.75 4.29 4.92 1a5uB1 GLU 730 HB2 -0.07 -0.06 -0.04 -0.04 2.09 1.88 1a5uB1 GLU 730 HB3 0.03 0.00 -0.09 -0.04 1.99 1.89 1a5uB1 GLU 730 HG2 0.05 -0.04 -0.40 -0.04 2.34 1.91 1a5uB1 GLU 730 HG3 -0.01 0.11 -0.37 -0.04 2.34 2.04 1a5uB1 VAL 731 H 0.11 0.54 0.33 -0.55 8.24 8.68 1a5uB1 VAL 731 HA 0.10 0.16 0.80 -0.75 4.13 4.44 1a5uB1 VAL 731 HB 0.08 0.06 -0.05 -0.04 2.12 2.17 1a5uB1 VAL 731 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.91 1a5uB1 VAL 731 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.81 1a5uB1 GLU 732 H 0.10 0.21 0.14 -0.55 8.60 8.50 1a5uB1 GLU 732 HA 0.09 0.25 1.22 -0.75 4.29 5.10 1a5uB1 GLU 732 HB2 0.08 0.01 -0.09 -0.04 2.09 2.05 1a5uB1 GLU 732 HB3 0.15 -0.04 0.04 -0.04 1.99 2.09 1a5uB1 GLU 732 HG2 -0.01 -0.06 -0.25 -0.04 2.34 1.97 1a5uB1 GLU 732 HG3 -0.14 0.19 -0.44 -0.04 2.34 1.92 1a5uB1 LEU 733 H -0.02 1.09 0.35 -0.55 8.37 9.24 1a5uB1 LEU 733 HA 0.01 0.13 0.82 -0.75 4.35 4.55 1a5uB1 LEU 733 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.57 1a5uB1 LEU 733 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 1a5uB1 LEU 733 HG 0.03 0.00 -0.15 -0.04 1.64 1.49 1a5uB1 LEU 733 HD13 0.03 0.00 -0.21 -0.04 0.93 0.71 1a5uB1 LEU 733 HD23 0.03 0.01 -0.20 -0.04 0.89 0.70 1a5uB1 LYS 734 H -0.01 0.24 0.18 -0.55 8.42 8.28 1a5uB1 LYS 734 HA -0.04 0.12 1.02 -0.75 4.32 4.66 1a5uB1 LYS 734 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 1a5uB1 LYS 734 HB3 -0.02 0.05 0.05 -0.04 1.79 1.82 1a5uB1 LYS 734 HG2 -0.04 0.02 -0.32 -0.04 1.46 1.08 1a5uB1 LYS 734 HG3 -0.01 0.08 -0.13 -0.04 1.46 1.36 1a5uB1 LYS 734 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1a5uB1 LYS 734 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1a5uB1 LYS 734 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1a5uB1 LYS 734 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1a5uB1 LYS 735 H -0.03 0.12 0.13 -0.55 8.42 8.09 1a5uB1 LYS 735 HA -0.01 -0.01 0.10 -0.75 4.32 3.65 1a5uB1 LYS 735 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.82 1a5uB1 LYS 735 HB3 -0.02 -0.05 0.15 -0.04 1.79 1.83 1a5uB1 LYS 735 HG2 -0.00 -0.04 -0.28 -0.04 1.46 1.09 1a5uB1 LYS 735 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 1a5uB1 LYS 735 HD2 -0.01 0.12 0.15 -0.04 1.69 1.91 1a5uB1 LYS 735 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 1a5uB1 LYS 735 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1a5uB1 LYS 735 HE3 0.00 0.03 0.08 -0.04 2.99 3.07 1a5uB1 GLY 736 H 0.00 0.76 0.30 -0.55 8.43 8.95 1a5uB1 GLY 736 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 1a5uB1 GLY 736 HA3 0.00 0.15 0.79 -0.51 4.01 4.43 1a5uB1 ALA 737 H 0.00 0.43 -0.14 -0.55 8.40 8.14 1a5uB1 ALA 737 HA 0.01 0.07 0.56 -0.75 4.34 4.22 1a5uB1 ALA 737 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 1a5uB1 THR 738 H 0.01 0.12 0.27 -0.55 8.28 8.12 1a5uB1 THR 738 HA 0.01 0.33 1.05 -0.75 4.39 5.03 1a5uB1 THR 738 HB 0.01 -0.06 0.17 -0.04 4.32 4.40 1a5uB1 THR 738 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 1a5uB1 LEU 739 H 0.02 0.69 0.33 -0.55 8.37 8.86 1a5uB1 LEU 739 HA 0.02 0.23 0.87 -0.75 4.35 4.72 1a5uB1 LEU 739 HB2 0.02 0.12 -0.23 -0.04 1.64 1.51 1a5uB1 LEU 739 HB3 0.02 -0.10 -0.17 -0.04 1.64 1.35 1a5uB1 LEU 739 HG 0.03 -0.01 -0.53 -0.04 1.64 1.08 1a5uB1 LEU 739 HD13 0.03 0.06 -0.48 -0.04 0.93 0.50 1a5uB1 LEU 739 HD23 0.04 -0.03 -0.29 -0.04 0.89 0.57 1a5uB1 LYS 740 H 0.01 0.87 0.34 -0.55 8.42 9.09 1a5uB1 LYS 740 HA 0.04 0.21 1.19 -0.75 4.32 5.00 1a5uB1 LYS 740 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.88 1a5uB1 LYS 740 HB3 -0.04 -0.06 0.13 -0.04 1.79 1.78 1a5uB1 LYS 740 HG2 0.04 0.19 -0.11 -0.04 1.46 1.55 1a5uB1 LYS 740 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1a5uB1 LYS 740 HD2 -0.17 -0.00 -0.07 -0.04 1.69 1.40 1a5uB1 LYS 740 HD3 -0.14 -0.06 -0.15 -0.04 1.68 1.29 1a5uB1 LYS 740 HE2 -0.18 -0.08 -0.12 -0.04 2.99 2.58 1a5uB1 LYS 740 HE3 -0.24 0.03 -0.13 -0.04 2.99 2.61 1a5uB1 ILE 741 H 0.06 0.91 0.47 -0.55 8.25 9.14 1a5uB1 ILE 741 HA 0.02 0.28 0.93 -0.75 4.18 4.65 1a5uB1 ILE 741 HB 0.01 -0.16 0.18 -0.04 1.89 1.88 1a5uB1 ILE 741 HG12 0.02 0.03 -0.23 -0.04 1.49 1.27 1a5uB1 ILE 741 HG13 0.02 0.04 -0.17 -0.04 1.21 1.05 1a5uB1 ILE 741 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.70 1a5uB1 ILE 741 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.64 1a5uB1 THR 742 H 0.02 0.66 0.34 -0.55 8.28 8.75 1a5uB1 THR 742 HA 0.07 0.23 1.02 -0.75 4.39 4.96 1a5uB1 THR 742 HB 0.01 -0.19 0.13 -0.04 4.32 4.23 1a5uB1 THR 742 HG23 -0.15 0.02 -0.18 -0.04 1.22 0.87 1a5uB1 LEU 743 H 0.06 0.40 0.32 -0.55 8.37 8.60 1a5uB1 LEU 743 HA -0.28 0.22 0.90 -0.75 4.35 4.43 1a5uB1 LEU 743 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 1a5uB1 LEU 743 HB3 -0.08 -0.01 0.13 -0.04 1.64 1.64 1a5uB1 LEU 743 HG -0.10 0.02 -0.28 -0.04 1.64 1.24 1a5uB1 LEU 743 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.70 1a5uB1 LEU 743 HD23 -0.27 -0.00 -0.23 -0.04 0.89 0.34 1a5uB1 ASP 744 H 0.19 0.02 0.03 -0.55 8.40 8.09 1a5uB1 ASP 744 HA 0.24 0.10 0.54 -0.75 4.63 4.77 1a5uB1 ASP 744 HB2 0.15 0.09 0.13 -0.04 2.71 3.04 1a5uB1 ASP 744 HB3 0.19 0.01 0.15 -0.04 2.70 3.01 1a5uB1 ASN 745 H 0.33 0.32 0.29 -0.55 8.53 8.93 1a5uB1 ASN 745 HA -0.25 0.05 0.28 -0.75 4.76 4.10 1a5uB1 ASN 745 HB2 0.11 0.01 0.12 -0.04 2.88 3.08 1a5uB1 ASN 745 HB3 -0.05 0.02 0.11 -0.04 2.79 2.82 1a5uB1 ASN 745 HD21 0.33 0.03 0.05 -0.04 7.03 7.40 1a5uB1 ASN 745 HD22 0.12 -0.01 0.05 -0.04 7.74 7.85 1a5uB1 ALA 746 H 0.17 0.01 -0.98 -0.55 8.40 7.05 1a5uB1 ALA 746 HA -0.10 0.11 0.42 -0.75 4.34 4.02 1a5uB1 ALA 746 HB3 0.04 0.02 0.00 -0.04 1.41 1.43 1a5uB1 TYR 747 H 0.23 0.67 -0.16 -0.55 8.29 8.48 1a5uB1 TYR 747 HA -0.08 0.22 0.82 -0.75 4.56 4.76 1a5uB1 TYR 747 HB2 0.17 0.13 -0.10 -0.04 3.06 3.21 1a5uB1 TYR 747 HB3 0.08 -0.04 -0.04 -0.04 2.98 2.93 1a5uB1 TYR 747 HD2 0.05 0.06 -0.06 -0.04 7.15 7.16 1a5uB1 TYR 747 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1a5uB1 MET 748 H -0.53 0.41 -0.44 -0.55 8.47 7.36 1a5uB1 MET 748 HA -1.42 0.03 0.31 -0.75 4.52 2.68 1a5uB1 MET 748 HB2 -4.12 0.00 0.03 -0.04 2.15 -1.97 1a5uB1 MET 748 HB3 -1.19 0.08 0.16 -0.04 2.03 1.04 1a5uB1 MET 748 HG2 -0.56 0.03 -0.29 -0.04 2.63 1.77 1a5uB1 MET 748 HG3 -0.90 -0.03 -0.02 -0.04 2.56 1.56 1a5uB1 MET 748 HE3 -0.13 -0.00 -0.02 -0.04 2.10 1.90 1a5uB1 GLU 749 H -0.24 0.11 -0.64 -0.55 8.60 7.29 1a5uB1 GLU 749 HA -0.10 0.06 0.96 -0.75 4.29 4.46 1a5uB1 GLU 749 HB2 -0.12 0.06 0.01 -0.04 2.09 2.00 1a5uB1 GLU 749 HB3 -0.08 -0.03 0.16 -0.04 1.99 2.00 1a5uB1 GLU 749 HG2 -0.17 0.05 -0.20 -0.04 2.34 1.98 1a5uB1 GLU 749 HG3 -0.21 -0.02 -0.22 -0.04 2.34 1.85 1a5uB1 LYS 750 H -0.02 0.51 -0.11 -0.55 8.42 8.23 1a5uB1 LYS 750 HA 0.00 0.12 0.92 -0.75 4.32 4.62 1a5uB1 LYS 750 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 1a5uB1 LYS 750 HB3 0.03 -0.00 0.22 -0.04 1.79 2.00 1a5uB1 LYS 750 HG2 -0.08 0.05 -0.06 -0.04 1.46 1.33 1a5uB1 LYS 750 HG3 -0.16 -0.01 -0.09 -0.04 1.46 1.16 1a5uB1 LYS 750 HD2 -0.35 0.01 0.01 -0.04 1.69 1.31 1a5uB1 LYS 750 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 1a5uB1 LYS 750 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 1a5uB1 LYS 750 HE3 -0.18 0.05 0.00 -0.04 2.99 2.82 1a5uB1 CYS 751 H 0.07 0.35 -0.07 -0.55 8.50 8.30 1a5uB1 CYS 751 HA 0.14 0.21 0.53 -0.75 4.58 4.71 1a5uB1 CYS 751 HB2 0.10 0.01 -0.34 -0.04 2.97 2.70 1a5uB1 CYS 751 HB3 0.12 0.05 0.04 -0.04 2.97 3.14 1a5uB1 ASP 752 H 0.09 0.89 0.42 -0.55 8.40 9.25 1a5uB1 ASP 752 HA 0.06 0.13 0.54 -0.75 4.63 4.61 1a5uB1 ASP 752 HB2 0.05 -0.10 0.20 -0.04 2.71 2.82 1a5uB1 ASP 752 HB3 0.06 0.20 -0.21 -0.04 2.70 2.71 1a5uB1 GLU 753 H 0.05 0.19 0.14 -0.55 8.60 8.43 1a5uB1 GLU 753 HA 0.04 0.07 0.23 -0.75 4.29 3.88 1a5uB1 GLU 753 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 1a5uB1 GLU 753 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 1a5uB1 GLU 753 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 1a5uB1 GLU 753 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1a5uB1 ASN 754 H 0.04 -0.10 -0.48 -0.55 8.53 7.44 1a5uB1 ASN 754 HA 0.02 0.39 1.27 -0.75 4.76 5.69 1a5uB1 ASN 754 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 1a5uB1 ASN 754 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1a5uB1 ASN 754 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1a5uB1 ASN 754 HD22 0.01 0.11 0.02 -0.04 7.74 7.84 1a5uB1 ILE 755 H 0.05 -0.01 0.02 -0.55 8.25 7.76 1a5uB1 ILE 755 HA 0.01 0.41 1.14 -0.75 4.18 4.99 1a5uB1 ILE 755 HB 0.09 0.01 0.11 -0.04 1.89 2.06 1a5uB1 ILE 755 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.26 1a5uB1 ILE 755 HG13 -0.01 -0.03 -0.58 -0.04 1.21 0.55 1a5uB1 ILE 755 HG23 -0.09 -0.02 -0.27 -0.04 0.93 0.51 1a5uB1 ILE 755 HD13 0.09 -0.00 -0.05 -0.04 0.88 0.87 1a5uB1 LEU 756 H 0.05 0.88 0.36 -0.55 8.37 9.11 1a5uB1 LEU 756 HA 0.14 0.06 0.91 -0.75 4.35 4.71 1a5uB1 LEU 756 HB2 0.06 0.05 -0.16 -0.04 1.64 1.54 1a5uB1 LEU 756 HB3 0.05 -0.06 -0.10 -0.04 1.64 1.49 1a5uB1 LEU 756 HG 0.07 0.06 -0.17 -0.04 1.64 1.56 1a5uB1 LEU 756 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.74 1a5uB1 LEU 756 HD23 0.13 0.03 0.06 -0.04 0.89 1.07 1a5uB1 TRP 757 H 0.34 0.15 0.16 -0.55 7.97 8.07 1a5uB1 TRP 757 HA 0.03 0.44 1.06 -0.75 4.62 5.39 1a5uB1 TRP 757 HB2 0.09 -0.02 -0.28 -0.04 3.23 2.98 1a5uB1 TRP 757 HB3 0.08 -0.01 -0.05 -0.04 3.23 3.21 1a5uB1 TRP 757 HD1 0.09 -0.00 -0.72 -0.04 7.22 6.55 1a5uB1 TRP 757 HE1 0.06 0.09 -0.45 -0.04 10.20 9.87 1a5uB1 TRP 757 HE3 0.05 -0.14 -0.38 -0.04 7.59 7.07 1a5uB1 TRP 757 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.40 1a5uB1 TRP 757 HZ3 0.04 0.06 -0.27 -0.04 7.13 6.91 1a5uB1 TRP 757 HH2 0.04 -0.01 -0.09 -0.04 7.19 7.09 1a5uB1 LEU 758 H -0.89 0.41 0.23 -0.55 8.37 7.58 1a5uB1 LEU 758 HA -0.43 0.26 0.95 -0.75 4.35 4.38 1a5uB1 LEU 758 HB2 -0.31 -0.01 -0.11 -0.04 1.64 1.16 1a5uB1 LEU 758 HB3 -0.20 -0.05 0.01 -0.04 1.64 1.36 1a5uB1 LEU 758 HG -0.15 -0.06 -0.55 -0.04 1.64 0.85 1a5uB1 LEU 758 HD13 -0.07 0.00 -0.19 -0.04 0.93 0.63 1a5uB1 LEU 758 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.65 1a5uB1 ASP 759 H -0.38 0.55 0.30 -0.55 8.40 8.32 1a5uB1 ASP 759 HA -0.38 0.10 0.37 -0.75 4.63 3.96 1a5uB1 ASP 759 HB2 -0.11 -0.21 0.36 -0.04 2.71 2.71 1a5uB1 ASP 759 HB3 -0.05 0.04 -0.09 -0.04 2.70 2.56 1a5uB1 TYR 760 H -0.10 0.07 -0.17 -0.55 8.29 7.54 1a5uB1 TYR 760 HA -0.10 0.12 0.60 -0.75 4.56 4.43 1a5uB1 TYR 760 HB2 -0.11 0.02 0.05 -0.04 3.06 2.99 1a5uB1 TYR 760 HB3 -0.13 0.01 0.12 -0.04 2.98 2.94 1a5uB1 TYR 760 HD2 -0.06 0.07 -0.06 -0.04 7.15 7.06 1a5uB1 TYR 760 HE2 -0.02 0.11 -0.15 -0.04 6.85 6.74 1a5uB1 LYS 761 H 0.07 0.32 0.26 -0.55 8.42 8.51 1a5uB1 LYS 761 HA -0.14 0.12 0.26 -0.75 4.32 3.81 1a5uB1 LYS 761 HB2 0.02 0.00 0.18 -0.04 1.87 2.03 1a5uB1 LYS 761 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 1a5uB1 LYS 761 HG2 0.01 0.01 0.09 -0.04 1.46 1.52 1a5uB1 LYS 761 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1a5uB1 LYS 761 HD2 0.07 0.04 0.10 -0.04 1.69 1.86 1a5uB1 LYS 761 HD3 0.05 -0.01 0.07 -0.04 1.68 1.74 1a5uB1 LYS 761 HE2 0.11 -0.01 0.07 -0.04 2.99 3.12 1a5uB1 LYS 761 HE3 0.17 0.01 0.07 -0.04 2.99 3.20 1a5uB1 ASN 762 H -0.49 0.04 -0.31 -0.55 8.53 7.22 1a5uB1 ASN 762 HA -0.28 0.34 0.92 -0.75 4.76 4.98 1a5uB1 ASN 762 HB2 -0.10 -0.03 0.00 -0.04 2.88 2.71 1a5uB1 ASN 762 HB3 -0.15 0.02 0.12 -0.04 2.79 2.75 1a5uB1 ASN 762 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 1a5uB1 ASN 762 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 1a5uB1 ILE 763 H -0.95 0.46 -0.40 -0.55 8.25 6.81 1a5uB1 ILE 763 HA -0.52 -0.04 0.23 -0.75 4.18 3.10 1a5uB1 ILE 763 HB -0.30 -0.00 0.02 -0.04 1.89 1.57 1a5uB1 ILE 763 HG12 -0.10 0.04 -0.34 -0.04 1.49 1.05 1a5uB1 ILE 763 HG13 0.01 -0.04 -0.10 -0.04 1.21 1.04 1a5uB1 ILE 763 HG23 -0.22 0.04 -0.15 -0.04 0.93 0.56 1a5uB1 ILE 763 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 1a5uB1 CYS 764 H -0.23 0.17 -0.25 -0.55 8.50 7.65 1a5uB1 CYS 764 HA -0.15 0.05 0.35 -0.75 4.58 4.07 1a5uB1 CYS 764 HB2 -0.17 0.00 -0.02 -0.04 2.97 2.74 1a5uB1 CYS 764 HB3 -0.20 0.15 0.12 -0.04 2.97 3.00 1a5uB1 LYS 765 H -0.18 0.39 -0.38 -0.55 8.42 7.69 1a5uB1 LYS 765 HA -0.08 0.11 0.57 -0.75 4.32 4.15 1a5uB1 LYS 765 HB2 -0.12 0.21 0.16 -0.04 1.87 2.08 1a5uB1 LYS 765 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.66 1a5uB1 LYS 765 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 1a5uB1 LYS 765 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.27 1a5uB1 LYS 765 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.59 1a5uB1 LYS 765 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1a5uB1 LYS 765 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1a5uB1 LYS 765 HE3 -0.07 0.00 0.01 -0.04 2.99 2.90 1a5uB1 VAL 766 H -0.09 0.26 -0.12 -0.55 8.24 7.74 1a5uB1 VAL 766 HA -0.02 0.24 0.86 -0.75 4.13 4.46 1a5uB1 VAL 766 HB 0.05 -0.10 -0.12 -0.04 2.12 1.92 1a5uB1 VAL 766 HG13 0.07 -0.04 -0.12 -0.04 0.97 0.84 1a5uB1 VAL 766 HG23 0.14 -0.02 -0.17 -0.04 0.95 0.85 1a5uB1 VAL 767 H -0.07 0.32 -0.15 -0.55 8.24 7.79 1a5uB1 VAL 767 HA -0.05 0.22 1.03 -0.75 4.13 4.58 1a5uB1 VAL 767 HB -0.06 0.00 -0.07 -0.04 2.12 1.95 1a5uB1 VAL 767 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1a5uB1 VAL 767 HG23 -0.08 0.01 -0.26 -0.04 0.95 0.57 1a5uB1 ASP 768 H -0.06 0.16 0.08 -0.55 8.40 8.04 1a5uB1 ASP 768 HA -0.06 0.24 0.96 -0.75 4.63 5.03 1a5uB1 ASP 768 HB2 -0.05 0.01 -0.06 -0.04 2.71 2.57 1a5uB1 ASP 768 HB3 -0.04 0.04 0.00 -0.04 2.70 2.66 1a5uB1 VAL 769 H -0.05 0.14 0.09 -0.55 8.24 7.88 1a5uB1 VAL 769 HA -0.04 -0.05 0.24 -0.75 4.13 3.54 1a5uB1 VAL 769 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1a5uB1 VAL 769 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1a5uB1 VAL 769 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 1a5uB1 GLY 770 H -0.02 0.63 0.38 -0.55 8.43 8.87 1a5uB1 GLY 770 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1a5uB1 GLY 770 HA3 -0.02 0.09 0.64 -0.51 4.01 4.21 1a5uB1 SER 771 H -0.04 0.25 0.10 -0.55 8.46 8.23 1a5uB1 SER 771 HA -0.06 0.22 0.95 -0.75 4.49 4.85 1a5uB1 SER 771 HB2 -0.06 0.28 0.18 -0.04 3.95 4.31 1a5uB1 SER 771 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 1a5uB1 LYS 772 H -0.13 0.22 0.23 -0.55 8.42 8.19 1a5uB1 LYS 772 HA -0.06 0.37 1.54 -0.75 4.32 5.41 1a5uB1 LYS 772 HB2 -0.39 -0.03 0.00 -0.04 1.87 1.41 1a5uB1 LYS 772 HB3 -0.03 0.02 0.07 -0.04 1.79 1.80 1a5uB1 LYS 772 HG2 -0.05 -0.06 -0.09 -0.04 1.46 1.22 1a5uB1 LYS 772 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.41 1a5uB1 LYS 772 HD2 0.10 -0.04 -0.10 -0.04 1.69 1.60 1a5uB1 LYS 772 HD3 0.03 0.08 -0.15 -0.04 1.68 1.60 1a5uB1 LYS 772 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.82 1a5uB1 LYS 772 HE3 0.00 0.10 -0.12 -0.04 2.99 2.93 1a5uB1 VAL 773 H -0.03 0.71 0.39 -0.55 8.24 8.75 1a5uB1 VAL 773 HA -0.11 0.22 0.97 -0.75 4.13 4.46 1a5uB1 VAL 773 HB 0.01 -0.06 -0.01 -0.04 2.12 2.01 1a5uB1 VAL 773 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 1a5uB1 VAL 773 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 1a5uB1 TYR 774 H 0.03 0.50 0.36 -0.55 8.29 8.63 1a5uB1 TYR 774 HA 0.01 0.38 1.16 -0.75 4.56 5.36 1a5uB1 TYR 774 HB2 0.02 -0.09 0.16 -0.04 3.06 3.11 1a5uB1 TYR 774 HB3 0.02 -0.13 -0.05 -0.04 2.98 2.78 1a5uB1 TYR 774 HD2 0.02 -0.03 -0.10 -0.04 7.15 7.01 1a5uB1 TYR 774 HE2 0.03 0.13 -0.02 -0.04 6.85 6.95 1a5uB1 VAL 775 H 0.11 1.06 0.30 -0.55 8.24 9.16 1a5uB1 VAL 775 HA 0.07 0.32 1.09 -0.75 4.13 4.86 1a5uB1 VAL 775 HB 0.06 0.02 -0.06 -0.04 2.12 2.10 1a5uB1 VAL 775 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1a5uB1 VAL 775 HG23 0.06 0.00 -0.35 -0.04 0.95 0.62 1a5uB1 ASP 776 H 0.05 0.65 0.20 -0.55 8.40 8.75 1a5uB1 ASP 776 HA 0.04 -0.06 0.42 -0.75 4.63 4.28 1a5uB1 ASP 776 HB2 0.04 -0.01 -0.18 -0.04 2.71 2.52 1a5uB1 ASP 776 HB3 0.03 0.07 0.28 -0.04 2.70 3.04 1a5uB1 ASP 777 H 0.04 0.13 -0.01 -0.55 8.40 8.01 1a5uB1 ASP 777 HA 0.03 0.02 0.25 -0.75 4.63 4.18 1a5uB1 ASP 777 HB2 0.01 0.23 0.09 -0.04 2.71 3.00 1a5uB1 ASP 777 HB3 0.01 0.03 0.20 -0.04 2.70 2.89 1a5uB1 GLY 778 H 0.03 0.00 -0.58 -0.55 8.43 7.34 1a5uB1 GLY 778 HA2 -0.23 -0.02 0.11 -0.51 4.01 3.36 1a5uB1 GLY 778 HA3 -0.25 0.11 0.21 -0.51 4.01 3.57 1a5uB1 LEU 779 H -0.03 0.32 -0.90 -0.55 8.37 7.21 1a5uB1 LEU 779 HA -0.05 -0.01 0.38 -0.75 4.35 3.91 1a5uB1 LEU 779 HB2 0.01 0.04 0.23 -0.04 1.64 1.88 1a5uB1 LEU 779 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.60 1a5uB1 LEU 779 HG -0.01 0.14 0.09 -0.04 1.64 1.82 1a5uB1 LEU 779 HD13 0.02 -0.05 0.05 -0.04 0.93 0.91 1a5uB1 LEU 779 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.85 1a5uB1 ILE 780 H -0.00 0.70 -0.00 -0.55 8.25 8.40 1a5uB1 ILE 780 HA -0.01 0.42 1.04 -0.75 4.18 4.87 1a5uB1 ILE 780 HB 0.04 -0.11 0.01 -0.04 1.89 1.79 1a5uB1 ILE 780 HG12 -0.01 0.13 -0.30 -0.04 1.49 1.27 1a5uB1 ILE 780 HG13 0.00 -0.02 -0.37 -0.04 1.21 0.78 1a5uB1 ILE 780 HG23 0.03 0.02 -0.31 -0.04 0.93 0.64 1a5uB1 ILE 780 HD13 0.03 -0.04 -0.35 -0.04 0.88 0.49 1a5uB1 SER 781 H 0.02 0.36 0.35 -0.55 8.46 8.64 1a5uB1 SER 781 HA 0.28 0.24 1.13 -0.75 4.49 5.38 1a5uB1 SER 781 HB2 0.16 0.07 0.04 -0.04 3.95 4.18 1a5uB1 SER 781 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 1a5uB1 LEU 782 H 0.15 0.71 0.41 -0.55 8.37 9.10 1a5uB1 LEU 782 HA 0.05 0.14 0.88 -0.75 4.35 4.66 1a5uB1 LEU 782 HB2 0.05 0.14 0.04 -0.04 1.64 1.83 1a5uB1 LEU 782 HB3 0.02 -0.05 -0.21 -0.04 1.64 1.37 1a5uB1 LEU 782 HG 0.03 -0.03 -0.26 -0.04 1.64 1.35 1a5uB1 LEU 782 HD13 0.04 -0.01 -0.38 -0.04 0.93 0.54 1a5uB1 LEU 782 HD23 0.04 -0.01 -0.30 -0.04 0.89 0.58 1a5uB1 GLN 783 H 0.02 0.50 0.25 -0.55 8.47 8.70 1a5uB1 GLN 783 HA 0.00 0.36 1.20 -0.75 4.36 5.16 1a5uB1 GLN 783 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 1a5uB1 GLN 783 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1a5uB1 GLN 783 HG2 -0.01 0.05 -0.13 -0.04 2.40 2.27 1a5uB1 GLN 783 HG3 0.00 0.05 -0.12 -0.04 2.39 2.28 1a5uB1 GLN 783 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1a5uB1 GLN 783 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1a5uB1 VAL 784 H -0.02 0.82 0.28 -0.55 8.24 8.77 1a5uB1 VAL 784 HA -0.01 0.05 0.53 -0.75 4.13 3.95 1a5uB1 VAL 784 HB -0.03 -0.12 0.22 -0.04 2.12 2.14 1a5uB1 VAL 784 HG13 -0.04 -0.00 -0.31 -0.04 0.97 0.58 1a5uB1 VAL 784 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 1a5uB1 LYS 785 H 0.01 0.76 0.59 -0.55 8.42 9.23 1a5uB1 LYS 785 HA 0.00 0.18 1.04 -0.75 4.32 4.78 1a5uB1 LYS 785 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 1a5uB1 LYS 785 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 1a5uB1 LYS 785 HG2 0.01 0.02 -0.44 -0.04 1.46 1.00 1a5uB1 LYS 785 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1a5uB1 LYS 785 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1a5uB1 LYS 785 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1a5uB1 LYS 785 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 1a5uB1 LYS 785 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1a5uB1 GLN 786 H 0.02 0.33 0.40 -0.55 8.47 8.67 1a5uB1 GLN 786 HA 0.00 0.22 0.87 -0.75 4.36 4.70 1a5uB1 GLN 786 HB2 0.09 -0.04 -0.01 -0.04 2.15 2.14 1a5uB1 GLN 786 HB3 0.18 -0.02 -0.12 -0.04 2.02 2.01 1a5uB1 GLN 786 HG2 0.06 0.00 0.08 -0.04 2.40 2.51 1a5uB1 GLN 786 HG3 0.03 0.21 0.16 -0.04 2.39 2.75 1a5uB1 GLN 786 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 1a5uB1 GLN 786 HE22 0.03 0.09 -0.05 -0.04 7.69 7.72 1a5uB1 LYS 787 H -0.06 0.25 0.19 -0.55 8.42 8.24 1a5uB1 LYS 787 HA -0.32 0.18 1.20 -0.75 4.32 4.63 1a5uB1 LYS 787 HB2 -0.10 -0.11 -0.07 -0.04 1.87 1.54 1a5uB1 LYS 787 HB3 -0.14 0.03 0.09 -0.04 1.79 1.73 1a5uB1 LYS 787 HG2 -0.24 0.02 0.12 -0.04 1.46 1.32 1a5uB1 LYS 787 HG3 -0.13 -0.05 -0.08 -0.04 1.46 1.15 1a5uB1 LYS 787 HD2 -0.15 -0.09 -0.09 -0.04 1.69 1.33 1a5uB1 LYS 787 HD3 -0.15 0.13 0.11 -0.04 1.68 1.73 1a5uB1 LYS 787 HE2 -0.09 -0.16 0.07 -0.04 2.99 2.77 1a5uB1 LYS 787 HE3 -0.08 -0.15 0.04 -0.04 2.99 2.76 1a5uB1 GLY 788 H -0.98 0.63 0.39 -0.55 8.43 7.92 1a5uB1 GLY 788 HA2 -0.32 0.25 0.92 -0.51 4.01 4.35 1a5uB1 GLY 788 HA3 -1.26 -0.05 0.40 -0.51 4.01 2.59 1a5uB1 PRO 789 HA -0.13 0.19 0.53 -0.51 4.44 4.52 1a5uB1 PRO 789 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1a5uB1 PRO 789 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1a5uB1 PRO 789 HG2 0.03 0.03 0.04 -0.04 2.03 2.10 1a5uB1 PRO 789 HG3 -0.01 0.09 0.06 -0.04 2.03 2.12 1a5uB1 PRO 789 HD2 0.07 0.07 0.22 -0.04 3.68 4.00 1a5uB1 PRO 789 HD3 -0.07 0.21 0.21 -0.04 3.65 3.97 1a5uB1 ASP 790 H -0.17 -0.08 -0.21 -0.55 8.40 7.39 1a5uB1 ASP 790 HA -0.01 0.24 0.90 -0.75 4.63 5.00 1a5uB1 ASP 790 HB2 0.08 0.09 -0.23 -0.04 2.71 2.61 1a5uB1 ASP 790 HB3 0.27 0.02 -0.03 -0.04 2.70 2.92 1a5uB1 PHE 791 H -0.46 0.05 0.00 -0.55 8.34 7.37 1a5uB1 PHE 791 HA -0.07 0.12 0.68 -0.75 4.62 4.60 1a5uB1 PHE 791 HB2 -0.05 0.31 0.11 -0.04 3.15 3.47 1a5uB1 PHE 791 HB3 -0.05 -0.09 -0.16 -0.04 3.06 2.72 1a5uB1 PHE 791 HD2 -0.03 -0.01 -0.36 -0.04 7.28 6.84 1a5uB1 PHE 791 HE2 -0.02 0.03 -0.13 -0.04 7.38 7.22 1a5uB1 PHE 791 HZ -0.02 0.08 -0.13 -0.04 7.32 7.21 1a5uB1 LEU 792 H 0.11 0.61 0.35 -0.55 8.37 8.89 1a5uB1 LEU 792 HA -0.10 0.33 1.15 -0.75 4.35 4.98 1a5uB1 LEU 792 HB2 -0.02 -0.07 -0.02 -0.04 1.64 1.49 1a5uB1 LEU 792 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 1a5uB1 LEU 792 HG -0.13 -0.16 -0.51 -0.04 1.64 0.80 1a5uB1 LEU 792 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.57 1a5uB1 LEU 792 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63 1a5uB1 VAL 793 H 0.08 0.76 0.41 -0.55 8.24 8.94 1a5uB1 VAL 793 HA 0.09 0.19 1.05 -0.75 4.13 4.70 1a5uB1 VAL 793 HB 0.11 -0.09 0.22 -0.04 2.12 2.33 1a5uB1 VAL 793 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 1a5uB1 VAL 793 HG23 0.21 0.00 -0.13 -0.04 0.95 1.00 1a5uB1 THR 794 H 0.03 0.90 0.36 -0.55 8.28 9.03 1a5uB1 THR 794 HA 0.02 0.22 1.24 -0.75 4.39 5.11 1a5uB1 THR 794 HB 0.02 -0.08 -0.15 -0.04 4.32 4.07 1a5uB1 THR 794 HG23 0.01 -0.02 -0.37 -0.04 1.22 0.80 1a5uB1 GLU 795 H 0.02 0.49 0.31 -0.55 8.60 8.87 1a5uB1 GLU 795 HA 0.01 0.37 1.11 -0.75 4.29 5.03 1a5uB1 GLU 795 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 1a5uB1 GLU 795 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1a5uB1 GLU 795 HG2 0.01 -0.13 -0.21 -0.04 2.34 1.97 1a5uB1 GLU 795 HG3 0.01 0.16 -0.51 -0.04 2.34 1.95 1a5uB1 VAL 796 H 0.01 0.79 0.17 -0.55 8.24 8.66 1a5uB1 VAL 796 HA 0.02 0.07 0.43 -0.75 4.13 3.90 1a5uB1 VAL 796 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 1a5uB1 VAL 796 HG13 -0.00 -0.02 -0.63 -0.04 0.97 0.28 1a5uB1 VAL 796 HG23 0.01 0.04 -0.17 -0.04 0.95 0.80 1a5uB1 GLU 797 H 0.03 0.44 0.31 -0.55 8.60 8.83 1a5uB1 GLU 797 HA 0.01 0.17 0.97 -0.75 4.29 4.69 1a5uB1 GLU 797 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1a5uB1 GLU 797 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 1a5uB1 GLU 797 HG2 0.02 0.07 -0.22 -0.04 2.34 2.18 1a5uB1 GLU 797 HG3 0.04 -0.05 -0.15 -0.04 2.34 2.14 1a5uB1 ASN 798 H 0.02 0.30 0.24 -0.55 8.53 8.55 1a5uB1 ASN 798 HA -0.02 0.12 0.91 -0.75 4.76 5.01 1a5uB1 ASN 798 HB2 -0.00 -0.12 0.28 -0.04 2.88 3.00 1a5uB1 ASN 798 HB3 -0.03 0.25 0.30 -0.04 2.79 3.27 1a5uB1 ASN 798 HD21 -0.04 -0.05 0.04 -0.04 7.03 6.93 1a5uB1 ASN 798 HD22 -0.06 0.18 0.07 -0.04 7.74 7.89 1a5uB1 GLY 799 H -0.03 0.12 0.02 -0.55 8.43 8.00 1a5uB1 GLY 799 HA2 -0.03 0.01 0.13 -0.51 4.01 3.61 1a5uB1 GLY 799 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 1a5uB1 GLY 800 H -0.13 0.65 0.30 -0.55 8.43 8.70 1a5uB1 GLY 800 HA2 -0.35 -0.01 0.33 -0.51 4.01 3.46 1a5uB1 GLY 800 HA3 -0.13 0.22 0.66 -0.51 4.01 4.25 1a5uB1 PHE 801 H -0.24 0.14 0.17 -0.55 8.34 7.87 1a5uB1 PHE 801 HA 0.01 0.28 0.97 -0.75 4.62 5.14 1a5uB1 PHE 801 HB2 0.01 -0.04 0.06 -0.04 3.15 3.15 1a5uB1 PHE 801 HB3 0.01 0.04 -0.05 -0.04 3.06 3.03 1a5uB1 PHE 801 HD2 0.01 0.06 -0.08 -0.04 7.28 7.24 1a5uB1 PHE 801 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 1a5uB1 PHE 801 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1a5uB1 LEU 802 H 0.17 0.57 0.27 -0.55 8.37 8.83 1a5uB1 LEU 802 HA 0.09 0.15 0.92 -0.75 4.35 4.77 1a5uB1 LEU 802 HB2 0.07 0.01 -0.19 -0.04 1.64 1.49 1a5uB1 LEU 802 HB3 0.08 -0.11 -0.03 -0.04 1.64 1.55 1a5uB1 LEU 802 HG 0.07 0.19 -0.21 -0.04 1.64 1.66 1a5uB1 LEU 802 HD13 0.07 -0.05 -0.05 -0.04 0.93 0.86 1a5uB1 LEU 802 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.69 1a5uB1 GLY 803 H 0.07 0.09 0.07 -0.55 8.43 8.12 1a5uB1 GLY 803 HA2 0.05 0.37 0.77 -0.51 4.01 4.69 1a5uB1 GLY 803 HA3 0.05 0.04 0.31 -0.51 4.01 3.89 1a5uB1 SER 804 H 0.04 0.25 0.13 -0.55 8.46 8.32 1a5uB1 SER 804 HA 0.07 0.24 0.85 -0.75 4.49 4.90 1a5uB1 SER 804 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1a5uB1 SER 804 HB3 0.05 -0.09 0.20 -0.04 3.93 4.05 1a5uB1 LYS 805 H 0.10 0.62 -0.06 -0.55 8.42 8.53 1a5uB1 LYS 805 HA 0.11 0.32 0.29 -0.75 4.32 4.28 1a5uB1 LYS 805 HB2 0.05 0.09 -0.09 -0.04 1.87 1.88 1a5uB1 LYS 805 HB3 0.07 -0.05 0.17 -0.04 1.79 1.94 1a5uB1 LYS 805 HG2 0.11 0.06 -0.07 -0.04 1.46 1.52 1a5uB1 LYS 805 HG3 0.06 -0.04 -0.13 -0.04 1.46 1.30 1a5uB1 LYS 805 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1a5uB1 LYS 805 HD3 0.13 0.03 0.00 -0.04 1.68 1.80 1a5uB1 LYS 805 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1a5uB1 LYS 805 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1a5uB1 LYS 806 H 0.07 0.08 -0.15 -0.55 8.42 7.87 1a5uB1 LYS 806 HA 0.05 0.19 0.74 -0.75 4.32 4.55 1a5uB1 LYS 806 HB2 0.06 -0.03 -0.04 -0.04 1.87 1.81 1a5uB1 LYS 806 HB3 0.05 -0.09 0.07 -0.04 1.79 1.79 1a5uB1 LYS 806 HG2 0.06 0.13 -0.44 -0.04 1.46 1.17 1a5uB1 LYS 806 HG3 0.06 -0.04 -0.09 -0.04 1.46 1.34 1a5uB1 LYS 806 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.57 1a5uB1 LYS 806 HD3 0.05 0.50 -0.54 -0.04 1.68 1.65 1a5uB1 LYS 806 HE2 0.05 -0.13 -0.05 -0.04 2.99 2.81 1a5uB1 LYS 806 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1a5uB1 GLY 807 H 0.04 0.10 0.23 -0.55 8.43 8.25 1a5uB1 GLY 807 HA2 0.01 0.33 0.69 -0.51 4.01 4.54 1a5uB1 GLY 807 HA3 0.02 0.02 0.41 -0.51 4.01 3.95 1a5uB1 VAL 808 H -0.01 0.43 0.29 -0.55 8.24 8.40 1a5uB1 VAL 808 HA 0.05 0.46 1.12 -0.75 4.13 5.00 1a5uB1 VAL 808 HB -0.01 -0.13 -0.06 -0.04 2.12 1.87 1a5uB1 VAL 808 HG13 0.01 0.02 -0.13 -0.04 0.97 0.84 1a5uB1 VAL 808 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1a5uB1 ASN 809 H 0.06 0.55 0.35 -0.55 8.53 8.95 1a5uB1 ASN 809 HA 0.01 0.11 0.88 -0.75 4.76 5.01 1a5uB1 ASN 809 HB2 0.23 -0.01 0.03 -0.04 2.88 3.08 1a5uB1 ASN 809 HB3 0.14 0.07 -0.09 -0.04 2.79 2.88 1a5uB1 ASN 809 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 1a5uB1 ASN 809 HD22 0.10 0.02 -0.02 -0.04 7.74 7.80 1a5uB1 LEU 810 H 0.02 0.13 0.04 -0.55 8.37 8.01 1a5uB1 LEU 810 HA -0.12 0.38 1.10 -0.75 4.35 4.96 1a5uB1 LEU 810 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1a5uB1 LEU 810 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 1a5uB1 LEU 810 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1a5uB1 LEU 810 HD13 -0.02 -0.02 -0.36 -0.04 0.93 0.50 1a5uB1 LEU 810 HD23 0.12 -0.03 -0.14 -0.04 0.89 0.80 1a5uB1 PRO 811 HA -0.03 -0.12 0.51 -0.51 4.44 4.29 1a5uB1 PRO 811 HB2 -0.15 -0.01 0.08 -0.04 2.28 2.16 1a5uB1 PRO 811 HB3 0.01 0.45 0.26 -0.04 2.02 2.70 1a5uB1 PRO 811 HG2 -0.51 -0.03 0.12 -0.04 2.03 1.58 1a5uB1 PRO 811 HG3 -1.29 0.08 0.03 -0.04 2.03 0.81 1a5uB1 PRO 811 HD2 -0.38 0.46 0.31 -0.04 3.68 4.03 1a5uB1 PRO 811 HD3 -0.45 0.07 -0.18 -0.04 3.65 3.06 1a5uB1 GLY 812 H -0.34 -0.01 0.30 -0.55 8.43 7.84 1a5uB1 GLY 812 HA2 -0.56 -0.09 0.36 -0.51 4.01 3.21 1a5uB1 GLY 812 HA3 -0.35 0.14 0.47 -0.51 4.01 3.76 1a5uB1 ALA 813 H -0.08 0.37 -0.00 -0.55 8.40 8.14 1a5uB1 ALA 813 HA -0.05 0.25 0.80 -0.75 4.34 4.59 1a5uB1 ALA 813 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 1a5uB1 ALA 814 H -0.01 0.33 0.12 -0.55 8.40 8.29 1a5uB1 ALA 814 HA -0.01 0.10 0.88 -0.75 4.34 4.56 1a5uB1 ALA 814 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1a5uB1 VAL 815 H 0.05 0.28 -0.13 -0.55 8.24 7.90 1a5uB1 VAL 815 HA 0.14 -0.00 0.36 -0.75 4.13 3.88 1a5uB1 VAL 815 HB -0.05 -0.12 -0.06 -0.04 2.12 1.86 1a5uB1 VAL 815 HG13 0.09 0.03 -0.08 -0.04 0.97 0.97 1a5uB1 VAL 815 HG23 0.28 0.03 0.02 -0.04 0.95 1.24 1a5uB1 ASP 816 H 0.23 0.09 0.09 -0.55 8.40 8.26 1a5uB1 ASP 816 HA 0.06 0.26 0.67 -0.75 4.63 4.86 1a5uB1 ASP 816 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 1a5uB1 ASP 816 HB3 0.07 0.10 -0.01 -0.04 2.70 2.82 1a5uB1 LEU 817 H -0.01 -0.02 -0.54 -0.55 8.37 7.25 1a5uB1 LEU 817 HA 0.01 0.07 0.45 -0.75 4.35 4.12 1a5uB1 LEU 817 HB2 -0.05 0.07 -0.09 -0.04 1.64 1.53 1a5uB1 LEU 817 HB3 -0.11 0.01 0.04 -0.04 1.64 1.54 1a5uB1 LEU 817 HG -0.65 -0.10 -0.10 -0.04 1.64 0.75 1a5uB1 LEU 817 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.46 1a5uB1 LEU 817 HD23 -0.50 -0.02 -0.10 -0.04 0.89 0.24 1a5uB1 PRO 818 HA 0.03 0.09 0.35 -0.51 4.44 4.40 1a5uB1 PRO 818 HB2 0.03 0.03 -0.16 -0.04 2.28 2.14 1a5uB1 PRO 818 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1a5uB1 PRO 818 HG2 0.02 -0.05 -0.13 -0.04 2.03 1.83 1a5uB1 PRO 818 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1a5uB1 PRO 818 HD2 -0.01 0.00 0.13 -0.04 3.68 3.76 1a5uB1 PRO 818 HD3 0.03 0.15 0.20 -0.04 3.65 3.98 1a5uB1 ALA 819 H 0.03 0.12 0.12 -0.55 8.40 8.12 1a5uB1 ALA 819 HA 0.05 0.10 0.34 -0.75 4.34 4.07 1a5uB1 ALA 819 HB3 0.01 0.00 0.12 -0.04 1.41 1.51 1a5uB1 VAL 820 H 0.03 0.10 -0.23 -0.55 8.24 7.59 1a5uB1 VAL 820 HA 0.03 0.16 0.92 -0.75 4.13 4.49 1a5uB1 VAL 820 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 1a5uB1 VAL 820 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1a5uB1 VAL 820 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 1a5uB1 SER 821 H 0.02 0.09 0.01 -0.55 8.46 8.04 1a5uB1 SER 821 HA 0.02 0.22 0.49 -0.75 4.49 4.46 1a5uB1 SER 821 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1a5uB1 SER 821 HB3 0.00 0.18 -0.01 -0.04 3.93 4.06 1a5uB1 GLU 822 H 0.02 0.20 0.17 -0.55 8.60 8.44 1a5uB1 GLU 822 HA 0.03 0.17 0.48 -0.75 4.29 4.21 1a5uB1 GLU 822 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 1a5uB1 GLU 822 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 1a5uB1 GLU 822 HG2 0.02 -0.04 -0.19 -0.04 2.34 2.09 1a5uB1 GLU 822 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 1a5uB1 LYS 823 H 0.03 0.07 -0.10 -0.55 8.42 7.87 1a5uB1 LYS 823 HA 0.04 0.13 0.31 -0.75 4.32 4.04 1a5uB1 LYS 823 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 1a5uB1 LYS 823 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.75 1a5uB1 LYS 823 HG2 0.08 -0.02 0.01 -0.04 1.46 1.48 1a5uB1 LYS 823 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1a5uB1 LYS 823 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 1a5uB1 LYS 823 HD3 0.06 -0.05 -0.05 -0.04 1.68 1.60 1a5uB1 LYS 823 HE2 0.13 0.22 -0.00 -0.04 2.99 3.29 1a5uB1 LYS 823 HE3 0.18 -0.13 -0.06 -0.04 2.99 2.94 1a5uB1 ASP 824 H 0.03 -0.06 -0.49 -0.55 8.40 7.33 1a5uB1 ASP 824 HA 0.03 0.01 0.33 -0.75 4.63 4.23 1a5uB1 ASP 824 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 1a5uB1 ASP 824 HB3 0.02 0.12 -0.01 -0.04 2.70 2.78 1a5uB1 ILE 825 H 0.03 0.55 -0.19 -0.55 8.25 8.08 1a5uB1 ILE 825 HA 0.02 0.02 0.28 -0.75 4.18 3.74 1a5uB1 ILE 825 HB 0.03 0.14 0.14 -0.04 1.89 2.17 1a5uB1 ILE 825 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 1a5uB1 ILE 825 HG13 0.02 -0.09 -0.00 -0.04 1.21 1.10 1a5uB1 ILE 825 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1a5uB1 ILE 825 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 1a5uB1 GLN 826 H 0.05 0.43 -0.38 -0.55 8.47 8.02 1a5uB1 GLN 826 HA 0.09 0.03 0.31 -0.75 4.36 4.04 1a5uB1 GLN 826 HB2 0.09 0.11 0.12 -0.04 2.15 2.42 1a5uB1 GLN 826 HB3 0.14 -0.06 0.03 -0.04 2.02 2.09 1a5uB1 GLN 826 HG2 0.05 -0.02 0.00 -0.04 2.40 2.39 1a5uB1 GLN 826 HG3 0.04 0.11 0.05 -0.04 2.39 2.55 1a5uB1 GLN 826 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1a5uB1 GLN 826 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1a5uB1 ASP 827 H 0.06 0.52 0.01 -0.55 8.40 8.45 1a5uB1 ASP 827 HA -0.01 0.03 0.55 -0.75 4.63 4.45 1a5uB1 ASP 827 HB2 -0.12 -0.01 0.12 -0.04 2.71 2.66 1a5uB1 ASP 827 HB3 -0.58 -0.03 0.05 -0.04 2.70 2.09 1a5uB1 LEU 828 H -0.04 0.60 -0.04 -0.55 8.37 8.34 1a5uB1 LEU 828 HA -0.11 0.00 0.35 -0.75 4.35 3.83 1a5uB1 LEU 828 HB2 -0.01 0.18 0.07 -0.04 1.64 1.84 1a5uB1 LEU 828 HB3 -0.03 0.05 -0.10 -0.04 1.64 1.52 1a5uB1 LEU 828 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 1a5uB1 LEU 828 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1a5uB1 LEU 828 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1a5uB1 LYS 829 H 0.02 0.54 -0.18 -0.55 8.42 8.25 1a5uB1 LYS 829 HA -0.00 0.08 0.34 -0.75 4.32 3.98 1a5uB1 LYS 829 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1a5uB1 LYS 829 HB3 0.04 -0.03 0.07 -0.04 1.79 1.82 1a5uB1 LYS 829 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1a5uB1 LYS 829 HG3 0.04 0.07 -0.01 -0.04 1.46 1.52 1a5uB1 LYS 829 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1a5uB1 LYS 829 HD3 0.02 0.12 0.01 -0.04 1.68 1.79 1a5uB1 LYS 829 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1a5uB1 LYS 829 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 1a5uB1 PHE 830 H 0.11 0.35 -0.44 -0.55 8.34 7.80 1a5uB1 PHE 830 HA -0.10 -0.00 0.41 -0.75 4.62 4.18 1a5uB1 PHE 830 HB2 -0.31 0.07 0.19 -0.04 3.15 3.06 1a5uB1 PHE 830 HB3 -0.40 0.32 0.32 -0.04 3.06 3.26 1a5uB1 PHE 830 HD2 -0.24 0.02 -0.02 -0.04 7.28 7.00 1a5uB1 PHE 830 HE2 0.17 -0.02 -0.06 -0.04 7.38 7.43 1a5uB1 PHE 830 HZ 0.09 0.07 0.02 -0.04 7.32 7.45 1a5uB1 GLY 831 H -0.13 0.75 0.05 -0.55 8.43 8.55 1a5uB1 GLY 831 HA2 -0.33 -0.04 0.28 -0.51 4.01 3.41 1a5uB1 GLY 831 HA3 -0.21 0.01 0.29 -0.51 4.01 3.59 1a5uB1 VAL 832 H -0.11 0.60 -0.31 -0.55 8.24 7.87 1a5uB1 VAL 832 HA -0.08 0.04 0.45 -0.75 4.13 3.79 1a5uB1 VAL 832 HB -0.05 0.14 0.16 -0.04 2.12 2.34 1a5uB1 VAL 832 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1a5uB1 VAL 832 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 1a5uB1 GLU 833 H -0.14 0.53 -0.06 -0.55 8.60 8.39 1a5uB1 GLU 833 HA -0.08 0.01 0.39 -0.75 4.29 3.86 1a5uB1 GLU 833 HB2 -0.14 0.07 0.20 -0.04 2.09 2.18 1a5uB1 GLU 833 HB3 -0.09 -0.07 0.00 -0.04 1.99 1.79 1a5uB1 GLU 833 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1a5uB1 GLU 833 HG3 0.02 -0.09 0.02 -0.04 2.34 2.25 1a5uB1 GLN 834 H -0.35 0.44 -0.33 -0.55 8.47 7.68 1a5uB1 GLN 834 HA -0.23 0.06 0.61 -0.75 4.36 4.04 1a5uB1 GLN 834 HB2 -0.45 -0.01 -0.01 -0.04 2.15 1.64 1a5uB1 GLN 834 HB3 -0.24 -0.04 -0.02 -0.04 2.02 1.68 1a5uB1 GLN 834 HG2 -1.32 0.04 -0.10 -0.04 2.40 0.98 1a5uB1 GLN 834 HG3 -0.95 -0.13 -0.11 -0.04 2.39 1.16 1a5uB1 GLN 834 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1a5uB1 GLN 834 HE22 -0.22 -0.02 -0.09 -0.04 7.69 7.32 1a5uB1 ASP 835 H -0.13 0.33 -0.41 -0.55 8.40 7.64 1a5uB1 ASP 835 HA -0.06 0.07 0.35 -0.75 4.63 4.23 1a5uB1 ASP 835 HB2 -0.06 -0.01 -0.26 -0.04 2.71 2.34 1a5uB1 ASP 835 HB3 -0.05 0.17 0.10 -0.04 2.70 2.88 1a5uB1 VAL 836 H -0.11 0.38 0.00 -0.55 8.24 7.97 1a5uB1 VAL 836 HA -0.05 0.08 0.46 -0.75 4.13 3.87 1a5uB1 VAL 836 HB -0.09 0.00 0.05 -0.04 2.12 2.04 1a5uB1 VAL 836 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1a5uB1 VAL 836 HG23 -0.10 0.04 -0.18 -0.04 0.95 0.66 1a5uB1 ASP 837 H -0.03 0.51 0.37 -0.55 8.40 8.71 1a5uB1 ASP 837 HA 0.02 0.21 0.88 -0.75 4.63 4.99 1a5uB1 ASP 837 HB2 0.04 -0.03 0.14 -0.04 2.71 2.82 1a5uB1 ASP 837 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 1a5uB1 MET 838 H -0.05 0.26 0.29 -0.55 8.47 8.42 1a5uB1 MET 838 HA 0.03 0.16 0.73 -0.75 4.52 4.69 1a5uB1 MET 838 HB2 0.21 0.04 -0.05 -0.04 2.15 2.31 1a5uB1 MET 838 HB3 0.12 0.11 -0.15 -0.04 2.03 2.07 1a5uB1 MET 838 HG2 -0.05 -0.01 -0.06 -0.04 2.63 2.47 1a5uB1 MET 838 HG3 -0.17 -0.16 -0.39 -0.04 2.56 1.80 1a5uB1 MET 838 HE3 0.11 0.02 -0.21 -0.04 2.10 1.98 1a5uB1 VAL 839 H 0.08 1.10 0.43 -0.55 8.24 9.30 1a5uB1 VAL 839 HA -0.11 0.15 1.11 -0.75 4.13 4.52 1a5uB1 VAL 839 HB 0.01 0.11 -0.05 -0.04 2.12 2.14 1a5uB1 VAL 839 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.65 1a5uB1 VAL 839 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.66 1a5uB1 PHE 840 H -0.03 0.94 0.37 -0.55 8.34 9.07 1a5uB1 PHE 840 HA -0.00 0.29 0.88 -0.75 4.62 5.03 1a5uB1 PHE 840 HB2 0.02 -0.13 0.11 -0.04 3.15 3.10 1a5uB1 PHE 840 HB3 0.01 -0.03 -0.09 -0.04 3.06 2.91 1a5uB1 PHE 840 HD2 0.01 0.01 -0.53 -0.04 7.28 6.72 1a5uB1 PHE 840 HE2 0.00 0.04 -0.30 -0.04 7.38 7.08 1a5uB1 PHE 840 HZ -0.00 0.08 -0.29 -0.04 7.32 7.07 1a5uB1 ALA 841 H 0.11 0.97 0.29 -0.55 8.40 9.23 1a5uB1 ALA 841 HA 0.07 0.01 0.94 -0.75 4.34 4.60 1a5uB1 ALA 841 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 1a5uB1 SER 842 H 0.08 0.13 0.17 -0.55 8.46 8.30 1a5uB1 SER 842 HA 0.10 -0.03 0.35 -0.75 4.49 4.16 1a5uB1 SER 842 HB2 0.08 -0.10 -0.11 -0.04 3.95 3.78 1a5uB1 SER 842 HB3 0.10 -0.01 0.00 -0.04 3.93 3.98 1a5uB1 PHE 843 H 0.20 0.09 0.18 -0.55 8.34 8.25 1a5uB1 PHE 843 HA 0.00 -0.03 0.33 -0.75 4.62 4.17 1a5uB1 PHE 843 HB2 -0.01 -0.03 -0.29 -0.04 3.15 2.79 1a5uB1 PHE 843 HB3 -0.01 0.16 0.15 -0.04 3.06 3.32 1a5uB1 PHE 843 HD2 -0.02 0.02 0.01 -0.04 7.28 7.25 1a5uB1 PHE 843 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 1a5uB1 PHE 843 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.19 1a5uB1 ILE 844 H 0.00 0.21 -0.09 -0.55 8.25 7.83 1a5uB1 ILE 844 HA -0.08 0.01 0.45 -0.75 4.18 3.81 1a5uB1 ILE 844 HB -0.05 0.01 -0.04 -0.04 1.89 1.77 1a5uB1 ILE 844 HG12 0.01 0.18 0.07 -0.04 1.49 1.71 1a5uB1 ILE 844 HG13 -0.01 -0.08 0.07 -0.04 1.21 1.15 1a5uB1 ILE 844 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1a5uB1 ILE 844 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.65 1a5uB1 ARG 845 H -0.14 0.06 0.24 -0.55 8.46 8.07 1a5uB1 ARG 845 HA -0.18 0.11 0.89 -0.75 4.34 4.41 1a5uB1 ARG 845 HB2 -0.16 0.05 0.01 -0.04 1.90 1.76 1a5uB1 ARG 845 HB3 -0.18 -0.08 0.07 -0.04 1.80 1.57 1a5uB1 ARG 845 HG2 -0.61 -0.19 -0.10 -0.04 1.67 0.73 1a5uB1 ARG 845 HG3 -0.66 0.29 -0.42 -0.04 1.67 0.83 1a5uB1 ARG 845 HD2 -0.17 0.04 0.01 -0.04 3.22 3.06 1a5uB1 ARG 845 HD3 -0.61 -0.11 -0.01 -0.04 3.22 2.46 1a5uB1 LYS 846 H -0.11 0.14 0.14 -0.55 8.42 8.04 1a5uB1 LYS 846 HA -0.10 0.21 0.30 -0.75 4.32 3.97 1a5uB1 LYS 846 HB2 -0.07 0.01 0.22 -0.04 1.87 1.99 1a5uB1 LYS 846 HB3 -0.07 0.32 -0.10 -0.04 1.79 1.90 1a5uB1 LYS 846 HG2 -0.08 -0.29 -0.17 -0.04 1.46 0.88 1a5uB1 LYS 846 HG3 -0.05 0.12 -0.04 -0.04 1.46 1.45 1a5uB1 LYS 846 HD2 -0.07 -0.17 -0.16 -0.04 1.69 1.24 1a5uB1 LYS 846 HD3 -0.05 -0.08 -0.09 -0.04 1.68 1.42 1a5uB1 LYS 846 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.88 1a5uB1 LYS 846 HE3 -0.05 0.08 -0.17 -0.04 2.99 2.81 1a5uB1 ALA 847 H -0.13 0.23 0.06 -0.55 8.40 8.01 1a5uB1 ALA 847 HA -0.29 0.17 0.33 -0.75 4.34 3.80 1a5uB1 ALA 847 HB3 -0.21 0.03 0.01 -0.04 1.41 1.20 1a5uB1 ALA 848 H -0.12 0.13 -0.18 -0.55 8.40 7.68 1a5uB1 ALA 848 HA -0.02 0.09 0.29 -0.75 4.34 3.94 1a5uB1 ALA 848 HB3 -0.02 0.02 0.01 -0.04 1.41 1.39 1a5uB1 ASP 849 H -0.10 0.23 -0.34 -0.55 8.40 7.64 1a5uB1 ASP 849 HA -0.02 0.02 0.46 -0.75 4.63 4.33 1a5uB1 ASP 849 HB2 -0.06 0.01 0.11 -0.04 2.71 2.72 1a5uB1 ASP 849 HB3 -0.02 0.06 0.10 -0.04 2.70 2.80 1a5uB1 VAL 850 H -0.17 0.41 -0.09 -0.55 8.24 7.84 1a5uB1 VAL 850 HA -0.04 0.01 0.40 -0.75 4.13 3.74 1a5uB1 VAL 850 HB -0.25 0.08 0.02 -0.04 2.12 1.93 1a5uB1 VAL 850 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 1a5uB1 VAL 850 HG23 -0.14 0.03 0.02 -0.04 0.95 0.81 1a5uB1 HIS 851 H -0.23 0.43 -0.12 -0.55 8.41 7.95 1a5uB1 HIS 851 HA -0.01 0.08 0.43 -0.75 4.63 4.38 1a5uB1 HIS 851 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 1a5uB1 HIS 851 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 1a5uB1 HIS 851 HD2 -0.02 0.05 -0.11 -0.04 6.97 6.84 1a5uB1 HIS 851 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 1a5uB1 GLU 852 H 0.05 0.55 -0.20 -0.55 8.60 8.45 1a5uB1 GLU 852 HA 0.04 0.02 0.35 -0.75 4.29 3.95 1a5uB1 GLU 852 HB2 0.02 0.10 0.23 -0.04 2.09 2.40 1a5uB1 GLU 852 HB3 0.02 -0.06 -0.06 -0.04 1.99 1.85 1a5uB1 GLU 852 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1a5uB1 GLU 852 HG3 0.02 -0.14 0.04 -0.04 2.34 2.22 1a5uB1 VAL 853 H 0.03 0.44 -0.31 -0.55 8.24 7.85 1a5uB1 VAL 853 HA 0.02 -0.04 0.41 -0.75 4.13 3.77 1a5uB1 VAL 853 HB 0.02 0.21 0.08 -0.04 2.12 2.39 1a5uB1 VAL 853 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1a5uB1 VAL 853 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1a5uB1 ARG 854 H 0.05 0.47 -0.15 -0.55 8.46 8.28 1a5uB1 ARG 854 HA 0.02 0.09 0.40 -0.75 4.34 4.10 1a5uB1 ARG 854 HB2 0.07 0.11 0.11 -0.04 1.90 2.15 1a5uB1 ARG 854 HB3 0.06 0.04 0.16 -0.04 1.80 2.02 1a5uB1 ARG 854 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.59 1a5uB1 ARG 854 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.43 1a5uB1 ARG 854 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1a5uB1 ARG 854 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1a5uB1 LYS 855 H 0.03 0.63 -0.18 -0.55 8.42 8.34 1a5uB1 LYS 855 HA 0.01 -0.02 0.35 -0.75 4.32 3.89 1a5uB1 LYS 855 HB2 0.03 0.24 0.16 -0.04 1.87 2.25 1a5uB1 LYS 855 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 1a5uB1 LYS 855 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1a5uB1 LYS 855 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 1a5uB1 LYS 855 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1a5uB1 LYS 855 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1a5uB1 LYS 855 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1a5uB1 LYS 855 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1a5uB1 ILE 856 H 0.02 0.36 -0.22 -0.55 8.25 7.86 1a5uB1 ILE 856 HA 0.01 -0.01 0.38 -0.75 4.18 3.80 1a5uB1 ILE 856 HB 0.01 0.11 0.10 -0.04 1.89 2.07 1a5uB1 ILE 856 HG12 0.02 0.25 0.06 -0.04 1.49 1.77 1a5uB1 ILE 856 HG13 0.01 -0.14 -0.02 -0.04 1.21 1.02 1a5uB1 ILE 856 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1a5uB1 ILE 856 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 1a5uB1 LEU 857 H 0.00 0.54 -0.14 -0.55 8.37 8.22 1a5uB1 LEU 857 HA -0.01 -0.04 0.37 -0.75 4.35 3.92 1a5uB1 LEU 857 HB2 0.00 0.15 0.02 -0.04 1.64 1.77 1a5uB1 LEU 857 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1a5uB1 LEU 857 HG -0.01 0.02 0.01 -0.04 1.64 1.63 1a5uB1 LEU 857 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1a5uB1 LEU 857 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 1a5uB1 GLY 858 H 0.00 0.41 -0.43 -0.55 8.43 7.87 1a5uB1 GLY 858 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 1a5uB1 GLY 858 HA3 0.00 -0.03 0.24 -0.51 4.01 3.72 1a5uB1 GLU 859 H -0.00 0.13 0.14 -0.55 8.60 8.32 1a5uB1 GLU 859 HA -0.00 0.08 0.40 -0.75 4.29 4.01 1a5uB1 GLU 859 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1a5uB1 GLU 859 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 1a5uB1 GLU 859 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1a5uB1 GLU 859 HG3 -0.00 0.03 -0.11 -0.04 2.34 2.23 1a5uB1 LYS 860 H -0.00 0.11 -0.17 -0.55 8.42 7.80 1a5uB1 LYS 860 HA -0.00 0.06 0.51 -0.75 4.32 4.13 1a5uB1 LYS 860 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.84 1a5uB1 LYS 860 HB3 -0.01 0.10 0.04 -0.04 1.79 1.88 1a5uB1 LYS 860 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 1a5uB1 LYS 860 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.45 1a5uB1 LYS 860 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.59 1a5uB1 LYS 860 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1a5uB1 LYS 860 HE2 -0.02 0.08 -0.09 -0.04 2.99 2.91 1a5uB1 LYS 860 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.93 1a5uB1 GLY 861 H -0.01 0.51 -0.27 -0.55 8.43 8.12 1a5uB1 GLY 861 HA2 -0.01 0.17 0.83 -0.51 4.01 4.49 1a5uB1 GLY 861 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1a5uB1 LYS 862 H 0.00 0.27 -0.45 -0.55 8.42 7.69 1a5uB1 LYS 862 HA 0.01 0.09 0.30 -0.75 4.32 3.96 1a5uB1 LYS 862 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 1a5uB1 LYS 862 HB3 0.00 -0.06 0.03 -0.04 1.79 1.71 1a5uB1 LYS 862 HG2 0.00 0.31 0.05 -0.04 1.46 1.78 1a5uB1 LYS 862 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.19 1a5uB1 LYS 862 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1a5uB1 LYS 862 HD3 0.00 -0.07 0.02 -0.04 1.68 1.60 1a5uB1 LYS 862 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 1a5uB1 LYS 862 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1a5uB1 ASN 863 H 0.01 0.10 -0.51 -0.55 8.53 7.59 1a5uB1 ASN 863 HA 0.03 0.20 0.77 -0.75 4.76 5.01 1a5uB1 ASN 863 HB2 0.02 0.02 -0.01 -0.04 2.88 2.87 1a5uB1 ASN 863 HB3 0.03 -0.01 0.12 -0.04 2.79 2.89 1a5uB1 ASN 863 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.92 1a5uB1 ASN 863 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1a5uB1 ILE 864 H 0.01 0.47 -0.48 -0.55 8.25 7.70 1a5uB1 ILE 864 HA 0.02 0.20 0.67 -0.75 4.18 4.32 1a5uB1 ILE 864 HB -0.00 0.20 0.05 -0.04 1.89 2.10 1a5uB1 ILE 864 HG12 -0.01 0.22 -0.17 -0.04 1.49 1.50 1a5uB1 ILE 864 HG13 -0.01 -0.14 -0.17 -0.04 1.21 0.86 1a5uB1 ILE 864 HG23 -0.01 -0.05 -0.43 -0.04 0.93 0.39 1a5uB1 ILE 864 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 1a5uB1 LYS 865 H 0.04 0.58 0.26 -0.55 8.42 8.74 1a5uB1 LYS 865 HA 0.04 0.11 0.65 -0.75 4.32 4.37 1a5uB1 LYS 865 HB2 0.08 0.00 0.17 -0.04 1.87 2.08 1a5uB1 LYS 865 HB3 0.05 -0.00 -0.06 -0.04 1.79 1.73 1a5uB1 LYS 865 HG2 0.08 0.11 0.06 -0.04 1.46 1.67 1a5uB1 LYS 865 HG3 0.09 0.02 0.00 -0.04 1.46 1.53 1a5uB1 LYS 865 HD2 0.06 0.03 -0.02 -0.04 1.69 1.72 1a5uB1 LYS 865 HD3 0.05 0.00 -0.18 -0.04 1.68 1.50 1a5uB1 LYS 865 HE2 0.07 0.11 -0.06 -0.04 2.99 3.08 1a5uB1 LYS 865 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 1a5uB1 ILE 866 H 0.03 0.26 0.22 -0.55 8.25 8.21 1a5uB1 ILE 866 HA 0.06 0.11 0.96 -0.75 4.18 4.55 1a5uB1 ILE 866 HB 0.02 0.01 0.20 -0.04 1.89 2.09 1a5uB1 ILE 866 HG12 0.02 -0.08 -0.14 -0.04 1.49 1.25 1a5uB1 ILE 866 HG13 0.02 0.22 -0.18 -0.04 1.21 1.23 1a5uB1 ILE 866 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1a5uB1 ILE 866 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 1a5uB1 ILE 867 H 0.13 0.96 0.36 -0.55 8.25 9.16 1a5uB1 ILE 867 HA -0.02 0.25 0.68 -0.75 4.18 4.33 1a5uB1 ILE 867 HB 0.19 -0.01 0.07 -0.04 1.89 2.10 1a5uB1 ILE 867 HG12 0.24 -0.01 -0.30 -0.04 1.49 1.38 1a5uB1 ILE 867 HG13 -0.16 0.03 -0.30 -0.04 1.21 0.74 1a5uB1 ILE 867 HG23 -0.28 -0.04 -0.57 -0.04 0.93 0.00 1a5uB1 ILE 867 HD13 -0.01 -0.06 -0.78 -0.04 0.88 -0.01 1a5uB1 SER 868 H -0.03 0.66 0.27 -0.55 8.46 8.81 1a5uB1 SER 868 HA 0.01 0.09 0.88 -0.75 4.49 4.72 1a5uB1 SER 868 HB2 -0.03 0.04 0.02 -0.04 3.95 3.94 1a5uB1 SER 868 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.77 1a5uB1 LYS 869 H 0.02 0.59 0.25 -0.55 8.42 8.73 1a5uB1 LYS 869 HA -0.01 0.27 1.00 -0.75 4.32 4.83 1a5uB1 LYS 869 HB2 0.06 -0.16 0.04 -0.04 1.87 1.78 1a5uB1 LYS 869 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.67 1a5uB1 LYS 869 HG2 -0.00 0.05 -0.29 -0.04 1.46 1.18 1a5uB1 LYS 869 HG3 0.06 0.03 -0.38 -0.04 1.46 1.13 1a5uB1 LYS 869 HD2 0.16 0.01 -0.26 -0.04 1.69 1.56 1a5uB1 LYS 869 HD3 0.12 -0.01 -0.58 -0.04 1.68 1.17 1a5uB1 LYS 869 HE2 0.08 -0.09 -0.11 -0.04 2.99 2.83 1a5uB1 LYS 869 HE3 0.07 -0.03 -0.15 -0.04 2.99 2.84 1a5uB1 ILE 870 H 0.00 0.61 0.30 -0.55 8.25 8.60 1a5uB1 ILE 870 HA -0.01 0.09 0.65 -0.75 4.18 4.16 1a5uB1 ILE 870 HB -0.03 -0.02 0.18 -0.04 1.89 1.98 1a5uB1 ILE 870 HG12 0.08 0.02 -0.05 -0.04 1.49 1.50 1a5uB1 ILE 870 HG13 0.18 0.06 -0.07 -0.04 1.21 1.33 1a5uB1 ILE 870 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1a5uB1 ILE 870 HD13 0.14 0.05 -0.19 -0.04 0.88 0.85 1a5uB1 GLU 871 H -0.03 0.19 0.18 -0.55 8.60 8.39 1a5uB1 GLU 871 HA 0.02 0.26 0.82 -0.75 4.29 4.63 1a5uB1 GLU 871 HB2 0.22 0.03 0.01 -0.04 2.09 2.31 1a5uB1 GLU 871 HB3 0.11 -0.11 0.12 -0.04 1.99 2.08 1a5uB1 GLU 871 HG2 0.06 0.07 -0.48 -0.04 2.34 1.94 1a5uB1 GLU 871 HG3 0.09 0.17 -0.28 -0.04 2.34 2.28 1a5uB1 ASN 872 H -0.04 0.21 0.12 -0.55 8.53 8.27 1a5uB1 ASN 872 HA 0.05 0.19 0.56 -0.75 4.76 4.81 1a5uB1 ASN 872 HB2 0.15 -0.01 0.16 -0.04 2.88 3.13 1a5uB1 ASN 872 HB3 0.15 0.21 -0.48 -0.04 2.79 2.63 1a5uB1 ASN 872 HD21 -0.28 0.08 0.02 -0.04 7.03 6.81 1a5uB1 ASN 872 HD22 0.09 0.06 0.03 -0.04 7.74 7.88 1a5uB1 HIS 873 H 0.37 0.19 0.12 -0.55 8.41 8.55 1a5uB1 HIS 873 HA -0.03 0.12 0.38 -0.75 4.63 4.34 1a5uB1 HIS 873 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.25 1a5uB1 HIS 873 HB3 -0.03 0.10 -0.02 -0.04 3.20 3.21 1a5uB1 HIS 873 HD2 -0.02 0.05 0.02 -0.04 6.97 6.98 1a5uB1 HIS 873 HE1 0.02 0.53 -0.18 -0.04 7.75 8.08 1a5uB1 GLU 874 H 0.05 0.13 -0.12 -0.55 8.60 8.11 1a5uB1 GLU 874 HA -0.00 0.11 0.40 -0.75 4.29 4.04 1a5uB1 GLU 874 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 1a5uB1 GLU 874 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.90 1a5uB1 GLU 874 HG2 -0.05 0.11 0.01 -0.04 2.34 2.36 1a5uB1 GLU 874 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1a5uB1 GLY 875 H -0.10 0.02 -0.19 -0.55 8.43 7.62 1a5uB1 GLY 875 HA2 -0.06 0.07 0.22 -0.51 4.01 3.74 1a5uB1 GLY 875 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 1a5uB1 VAL 876 H -0.03 0.33 -0.39 -0.55 8.24 7.60 1a5uB1 VAL 876 HA -0.01 0.05 0.46 -0.75 4.13 3.88 1a5uB1 VAL 876 HB -0.07 0.07 0.14 -0.04 2.12 2.22 1a5uB1 VAL 876 HG13 -0.12 -0.00 -0.07 -0.04 0.97 0.73 1a5uB1 VAL 876 HG23 -0.11 0.03 -0.08 -0.04 0.95 0.75 1a5uB1 ARG 877 H 0.01 0.71 0.11 -0.55 8.46 8.73 1a5uB1 ARG 877 HA 0.01 0.06 0.52 -0.75 4.34 4.17 1a5uB1 ARG 877 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1a5uB1 ARG 877 HB3 0.01 -0.04 0.12 -0.04 1.80 1.84 1a5uB1 ARG 877 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1a5uB1 ARG 877 HG3 0.04 0.45 0.01 -0.04 1.67 2.13 1a5uB1 ARG 877 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.06 1a5uB1 ARG 877 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 1a5uB1 ARG 878 H 0.01 0.67 -0.29 -0.55 8.46 8.30 1a5uB1 ARG 878 HA -0.01 0.16 0.93 -0.75 4.34 4.67 1a5uB1 ARG 878 HB2 -0.04 0.08 -0.03 -0.04 1.90 1.87 1a5uB1 ARG 878 HB3 -0.04 -0.20 0.21 -0.04 1.80 1.72 1a5uB1 ARG 878 HG2 -0.02 0.00 -0.13 -0.04 1.67 1.48 1a5uB1 ARG 878 HG3 -0.02 0.18 -0.00 -0.04 1.67 1.79 1a5uB1 ARG 878 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1a5uB1 ARG 878 HD3 -0.05 0.38 0.14 -0.04 3.22 3.64 1a5uB1 PHE 879 H 0.14 0.43 -0.51 -0.55 8.34 7.85 1a5uB1 PHE 879 HA -0.07 0.05 0.42 -0.75 4.62 4.26 1a5uB1 PHE 879 HB2 -0.06 0.12 0.19 -0.04 3.15 3.35 1a5uB1 PHE 879 HB3 -0.06 0.05 0.09 -0.04 3.06 3.10 1a5uB1 PHE 879 HD2 -0.06 -0.01 -0.12 -0.04 7.28 7.05 1a5uB1 PHE 879 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.18 1a5uB1 PHE 879 HZ -0.06 0.11 -0.07 -0.04 7.32 7.26 1a5uB1 ASP 880 H 0.04 0.18 -0.16 -0.55 8.40 7.92 1a5uB1 ASP 880 HA -0.22 0.15 0.36 -0.75 4.63 4.16 1a5uB1 ASP 880 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.70 1a5uB1 ASP 880 HB3 -0.05 0.05 -0.05 -0.04 2.70 2.60 1a5uB1 GLU 881 H -0.11 0.13 -0.25 -0.55 8.60 7.83 1a5uB1 GLU 881 HA -0.10 0.14 0.48 -0.75 4.29 4.05 1a5uB1 GLU 881 HB2 -0.09 -0.08 0.07 -0.04 2.09 1.95 1a5uB1 GLU 881 HB3 -0.06 0.06 0.10 -0.04 1.99 2.05 1a5uB1 GLU 881 HG2 -0.06 0.03 0.10 -0.04 2.34 2.37 1a5uB1 GLU 881 HG3 -0.10 0.15 0.15 -0.04 2.34 2.49 1a5uB1 ILE 882 H -0.18 0.44 -0.16 -0.55 8.25 7.81 1a5uB1 ILE 882 HA -0.19 -0.10 0.20 -0.75 4.18 3.34 1a5uB1 ILE 882 HB -0.25 0.17 0.03 -0.04 1.89 1.80 1a5uB1 ILE 882 HG12 -0.12 -0.18 -0.40 -0.04 1.49 0.74 1a5uB1 ILE 882 HG13 -0.12 -0.01 -0.07 -0.04 1.21 0.96 1a5uB1 ILE 882 HG23 -0.13 -0.00 -0.29 -0.04 0.93 0.47 1a5uB1 ILE 882 HD13 -0.05 0.02 -0.54 -0.04 0.88 0.28 1a5uB1 LEU 883 H -0.54 0.61 -0.31 -0.55 8.37 7.59 1a5uB1 LEU 883 HA -0.35 -0.00 0.31 -0.75 4.35 3.56 1a5uB1 LEU 883 HB2 -1.07 0.13 0.06 -0.04 1.64 0.72 1a5uB1 LEU 883 HB3 -0.35 0.08 0.02 -0.04 1.64 1.35 1a5uB1 LEU 883 HG -0.50 -0.08 -0.11 -0.04 1.64 0.91 1a5uB1 LEU 883 HD13 -0.06 0.00 -0.19 -0.04 0.93 0.64 1a5uB1 LEU 883 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.61 1a5uB1 GLU 884 H -0.20 0.35 -0.09 -0.55 8.60 8.12 1a5uB1 GLU 884 HA -0.08 0.09 0.39 -0.75 4.29 3.94 1a5uB1 GLU 884 HB2 -0.09 0.04 0.16 -0.04 2.09 2.16 1a5uB1 GLU 884 HB3 -0.06 -0.05 0.15 -0.04 1.99 1.98 1a5uB1 GLU 884 HG2 -0.04 0.05 0.06 -0.04 2.34 2.38 1a5uB1 GLU 884 HG3 -0.03 -0.07 0.01 -0.04 2.34 2.21 1a5uB1 ALA 885 H -0.11 0.48 -0.17 -0.55 8.40 8.05 1a5uB1 ALA 885 HA 0.07 0.07 0.48 -0.75 4.34 4.20 1a5uB1 ALA 885 HB3 -0.13 -0.07 0.07 -0.04 1.41 1.24 1a5uB1 SER 886 H -0.10 0.28 -0.42 -0.55 8.46 7.67 1a5uB1 SER 886 HA -0.02 0.11 0.95 -0.75 4.49 4.77 1a5uB1 SER 886 HB2 -0.08 0.04 0.08 -0.04 3.95 3.96 1a5uB1 SER 886 HB3 -0.04 -0.11 0.24 -0.04 3.93 3.97 1a5uB1 ASP 887 H -0.02 0.29 0.35 -0.55 8.40 8.48 1a5uB1 ASP 887 HA -0.01 0.17 0.74 -0.75 4.63 4.78 1a5uB1 ASP 887 HB2 0.01 0.41 0.35 -0.04 2.71 3.43 1a5uB1 ASP 887 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1a5uB1 GLY 888 H -0.05 0.11 0.19 -0.55 8.43 8.14 1a5uB1 GLY 888 HA2 -0.08 0.22 0.40 -0.51 4.01 4.04 1a5uB1 GLY 888 HA3 -0.10 0.04 0.34 -0.51 4.01 3.77 1a5uB1 ILE 889 H -0.08 0.72 0.31 -0.55 8.25 8.65 1a5uB1 ILE 889 HA -0.04 0.15 1.11 -0.75 4.18 4.65 1a5uB1 ILE 889 HB 0.05 0.07 0.04 -0.04 1.89 2.01 1a5uB1 ILE 889 HG12 -0.00 0.05 -0.41 -0.04 1.49 1.09 1a5uB1 ILE 889 HG13 0.25 -0.00 -0.12 -0.04 1.21 1.30 1a5uB1 ILE 889 HG23 0.13 -0.03 -0.14 -0.04 0.93 0.85 1a5uB1 ILE 889 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1a5uB1 MET 890 H -0.04 0.62 0.27 -0.55 8.47 8.78 1a5uB1 MET 890 HA -0.13 0.23 1.07 -0.75 4.52 4.93 1a5uB1 MET 890 HB2 -0.32 0.08 -0.22 -0.04 2.15 1.64 1a5uB1 MET 890 HB3 -0.12 -0.08 -0.13 -0.04 2.03 1.66 1a5uB1 MET 890 HG2 -0.07 -0.08 -0.81 -0.04 2.63 1.62 1a5uB1 MET 890 HG3 -0.14 0.08 -0.27 -0.04 2.56 2.19 1a5uB1 MET 890 HE3 0.01 -0.03 -0.22 -0.04 2.10 1.82 1a5uB1 VAL 891 H -0.07 0.83 0.22 -0.55 8.24 8.68 1a5uB1 VAL 891 HA -0.05 0.10 0.79 -0.75 4.13 4.21 1a5uB1 VAL 891 HB -0.05 -0.08 0.35 -0.04 2.12 2.30 1a5uB1 VAL 891 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.77 1a5uB1 VAL 891 HG23 -0.08 0.06 0.02 -0.04 0.95 0.91 1a5uB1 ALA 892 H -0.02 0.46 0.11 -0.55 8.40 8.41 1a5uB1 ALA 892 HA 0.00 0.01 0.49 -0.75 4.34 4.09 1a5uB1 ALA 892 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1a5uB1 ARG 893 H -0.00 0.58 0.17 -0.55 8.46 8.65 1a5uB1 ARG 893 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1a5uB1 ARG 893 HB2 0.01 0.18 0.24 -0.04 1.90 2.29 1a5uB1 ARG 893 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 1a5uB1 ARG 893 HG2 -0.02 -0.07 -0.04 -0.04 1.67 1.50 1a5uB1 ARG 893 HG3 -0.02 0.16 0.08 -0.04 1.67 1.86 1a5uB1 ARG 893 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1a5uB1 ARG 893 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1a5uB1 GLY 894 H 0.02 0.06 -0.21 -0.55 8.43 7.76 1a5uB1 GLY 894 HA2 0.03 0.10 0.28 -0.51 4.01 3.90 1a5uB1 GLY 894 HA3 0.03 -0.01 0.25 -0.51 4.01 3.77 1a5uB1 ASP 895 H 0.05 0.11 -0.07 -0.55 8.40 7.94 1a5uB1 ASP 895 HA 0.06 0.08 0.47 -0.75 4.63 4.49 1a5uB1 ASP 895 HB2 0.08 0.00 0.12 -0.04 2.71 2.87 1a5uB1 ASP 895 HB3 0.11 0.10 0.04 -0.04 2.70 2.90 1a5uB1 LEU 896 H 0.03 0.35 -0.23 -0.55 8.37 7.98 1a5uB1 LEU 896 HA 0.02 0.01 0.21 -0.75 4.35 3.83 1a5uB1 LEU 896 HB2 -0.00 0.21 0.08 -0.04 1.64 1.89 1a5uB1 LEU 896 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1a5uB1 LEU 896 HG -0.06 -0.00 -0.22 -0.04 1.64 1.32 1a5uB1 LEU 896 HD13 -0.06 -0.06 -0.34 -0.04 0.93 0.42 1a5uB1 LEU 896 HD23 -0.07 0.03 -0.21 -0.04 0.89 0.60 1a5uB1 GLY 897 H 0.02 0.78 -0.23 -0.55 8.43 8.44 1a5uB1 GLY 897 HA2 0.01 -0.01 0.15 -0.51 4.01 3.65 1a5uB1 GLY 897 HA3 0.02 0.00 0.26 -0.51 4.01 3.79 1a5uB1 ILE 898 H 0.05 0.09 -0.63 -0.55 8.25 7.22 1a5uB1 ILE 898 HA 0.04 0.13 0.70 -0.75 4.18 4.29 1a5uB1 ILE 898 HB 0.08 -0.05 0.15 -0.04 1.89 2.03 1a5uB1 ILE 898 HG12 0.00 0.06 -0.18 -0.04 1.49 1.33 1a5uB1 ILE 898 HG13 0.02 0.04 -0.17 -0.04 1.21 1.06 1a5uB1 ILE 898 HG23 0.13 -0.04 -0.26 -0.04 0.93 0.71 1a5uB1 ILE 898 HD13 0.03 -0.05 -0.13 -0.04 0.88 0.69 1a5uB1 GLU 899 H 0.11 0.95 0.15 -0.55 8.60 9.26 1a5uB1 GLU 899 HA 0.21 -0.09 0.41 -0.75 4.29 4.06 1a5uB1 GLU 899 HB2 0.09 0.10 0.24 -0.04 2.09 2.47 1a5uB1 GLU 899 HB3 0.21 -0.32 0.13 -0.04 1.99 1.98 1a5uB1 GLU 899 HG2 0.14 0.07 0.12 -0.04 2.34 2.63 1a5uB1 GLU 899 HG3 0.18 0.21 0.16 -0.04 2.34 2.85 1a5uB1 ILE 900 H 0.01 0.84 0.04 -0.55 8.25 8.59 1a5uB1 ILE 900 HA 0.10 0.12 0.77 -0.75 4.18 4.43 1a5uB1 ILE 900 HB -0.32 -0.00 0.05 -0.04 1.89 1.58 1a5uB1 ILE 900 HG12 -0.11 0.12 -0.21 -0.04 1.49 1.24 1a5uB1 ILE 900 HG13 -0.08 0.19 -0.49 -0.04 1.21 0.80 1a5uB1 ILE 900 HG23 -0.79 -0.02 -0.13 -0.04 0.93 -0.05 1a5uB1 ILE 900 HD13 -0.18 -0.04 -0.25 -0.04 0.88 0.37 1a5uB1 PRO 901 HA 0.06 0.14 0.44 -0.51 4.44 4.57 1a5uB1 PRO 901 HB2 0.03 -0.11 0.07 -0.04 2.28 2.23 1a5uB1 PRO 901 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1a5uB1 PRO 901 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 1a5uB1 PRO 901 HG3 0.09 0.11 0.08 -0.04 2.03 2.26 1a5uB1 PRO 901 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 1a5uB1 PRO 901 HD3 0.14 0.16 0.19 -0.04 3.65 4.09 1a5uB1 ALA 902 H 0.03 0.22 0.23 -0.55 8.40 8.33 1a5uB1 ALA 902 HA 0.02 0.10 0.53 -0.75 4.34 4.24 1a5uB1 ALA 902 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1a5uB1 GLU 903 H 0.04 0.07 -0.36 -0.55 8.60 7.81 1a5uB1 GLU 903 HA 0.12 0.15 0.49 -0.75 4.29 4.30 1a5uB1 GLU 903 HB2 0.10 0.04 0.11 -0.04 2.09 2.30 1a5uB1 GLU 903 HB3 0.06 -0.00 0.04 -0.04 1.99 2.05 1a5uB1 GLU 903 HG2 0.06 0.04 -0.30 -0.04 2.34 2.10 1a5uB1 GLU 903 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 1a5uB1 LYS 904 H 0.01 0.49 -0.47 -0.55 8.42 7.90 1a5uB1 LYS 904 HA -0.19 0.16 0.73 -0.75 4.32 4.26 1a5uB1 LYS 904 HB2 -0.08 0.18 -0.02 -0.04 1.87 1.91 1a5uB1 LYS 904 HB3 -0.15 -0.04 -0.01 -0.04 1.79 1.55 1a5uB1 LYS 904 HG2 -0.07 0.04 -0.06 -0.04 1.46 1.33 1a5uB1 LYS 904 HG3 -0.01 -0.10 -0.17 -0.04 1.46 1.13 1a5uB1 LYS 904 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 1a5uB1 LYS 904 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.56 1a5uB1 LYS 904 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1a5uB1 LYS 904 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1a5uB1 VAL 905 H -0.02 0.32 -0.19 -0.55 8.24 7.80 1a5uB1 VAL 905 HA -0.09 0.01 0.24 -0.75 4.13 3.53 1a5uB1 VAL 905 HB 0.04 0.12 0.06 -0.04 2.12 2.31 1a5uB1 VAL 905 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1a5uB1 VAL 905 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1a5uB1 PHE 906 H 0.15 0.20 -0.42 -0.55 8.34 7.72 1a5uB1 PHE 906 HA -0.04 0.08 0.31 -0.75 4.62 4.22 1a5uB1 PHE 906 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 1a5uB1 PHE 906 HB3 -0.02 0.02 0.02 -0.04 3.06 3.04 1a5uB1 PHE 906 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.06 1a5uB1 PHE 906 HE2 -0.01 0.12 0.03 -0.04 7.38 7.47 1a5uB1 PHE 906 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 1a5uB1 LEU 907 H -1.16 0.27 -0.20 -0.55 8.37 6.74 1a5uB1 LEU 907 HA -0.44 0.07 0.36 -0.75 4.35 3.58 1a5uB1 LEU 907 HB2 -0.44 0.23 0.13 -0.04 1.64 1.52 1a5uB1 LEU 907 HB3 -0.31 -0.01 -0.06 -0.04 1.64 1.21 1a5uB1 LEU 907 HG -1.51 -0.03 0.09 -0.04 1.64 0.15 1a5uB1 LEU 907 HD13 -0.23 -0.01 0.03 -0.04 0.93 0.69 1a5uB1 LEU 907 HD23 -0.26 0.00 0.02 -0.04 0.89 0.61 1a5uB1 ALA 908 H -0.27 0.38 -0.23 -0.55 8.40 7.73 1a5uB1 ALA 908 HA -0.20 0.08 0.54 -0.75 4.34 4.00 1a5uB1 ALA 908 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.19 1a5uB1 GLN 909 H -0.13 0.45 -0.28 -0.55 8.47 7.97 1a5uB1 GLN 909 HA -0.11 -0.00 0.46 -0.75 4.36 3.95 1a5uB1 GLN 909 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.07 1a5uB1 GLN 909 HB3 -0.00 0.10 0.17 -0.04 2.02 2.25 1a5uB1 GLN 909 HG2 -0.03 0.06 -0.32 -0.04 2.40 2.07 1a5uB1 GLN 909 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.27 1a5uB1 GLN 909 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 1a5uB1 GLN 909 HE22 -0.00 0.08 -0.10 -0.04 7.69 7.63 1a5uB1 LYS 910 H -0.07 0.63 -0.05 -0.55 8.42 8.37 1a5uB1 LYS 910 HA -0.05 0.13 0.50 -0.75 4.32 4.15 1a5uB1 LYS 910 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1a5uB1 LYS 910 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1a5uB1 LYS 910 HG2 0.02 0.07 -0.00 -0.04 1.46 1.50 1a5uB1 LYS 910 HG3 0.04 -0.06 -0.04 -0.04 1.46 1.37 1a5uB1 LYS 910 HD2 0.26 -0.02 -0.11 -0.04 1.69 1.78 1a5uB1 LYS 910 HD3 0.11 -0.00 -0.04 -0.04 1.68 1.71 1a5uB1 LYS 910 HE2 0.15 -0.07 -0.06 -0.04 2.99 2.97 1a5uB1 LYS 910 HE3 0.12 -0.04 -0.06 -0.04 2.99 2.98 1a5uB1 MET 911 H -0.15 0.38 -0.30 -0.55 8.47 7.86 1a5uB1 MET 911 HA -0.11 0.06 0.43 -0.75 4.52 4.14 1a5uB1 MET 911 HB2 -0.15 0.08 0.15 -0.04 2.15 2.19 1a5uB1 MET 911 HB3 -0.22 0.00 0.19 -0.04 2.03 1.96 1a5uB1 MET 911 HG2 -0.11 -0.00 0.04 -0.04 2.63 2.51 1a5uB1 MET 911 HG3 -0.12 -0.03 0.00 -0.04 2.56 2.36 1a5uB1 MET 911 HE3 -0.25 -0.01 0.00 -0.04 2.10 1.81 1a5uB1 ILE 912 H -0.27 0.49 -0.18 -0.55 8.25 7.74 1a5uB1 ILE 912 HA -0.69 0.01 0.33 -0.75 4.18 3.07 1a5uB1 ILE 912 HB -0.26 0.10 0.10 -0.04 1.89 1.78 1a5uB1 ILE 912 HG12 -1.37 -0.04 -0.01 -0.04 1.49 0.03 1a5uB1 ILE 912 HG13 -0.49 0.14 0.11 -0.04 1.21 0.92 1a5uB1 ILE 912 HG23 -0.24 -0.02 -0.18 -0.04 0.93 0.46 1a5uB1 ILE 912 HD13 -0.25 -0.05 -0.07 -0.04 0.88 0.47 1a5uB1 ILE 913 H -0.13 0.45 -0.28 -0.55 8.25 7.75 1a5uB1 ILE 913 HA -0.06 0.00 0.37 -0.75 4.18 3.74 1a5uB1 ILE 913 HB -0.06 0.07 0.08 -0.04 1.89 1.94 1a5uB1 ILE 913 HG12 -0.06 -0.09 -0.13 -0.04 1.49 1.18 1a5uB1 ILE 913 HG13 -0.08 0.09 0.04 -0.04 1.21 1.22 1a5uB1 ILE 913 HG23 -0.04 0.03 -0.50 -0.04 0.93 0.38 1a5uB1 ILE 913 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.68 1a5uB1 GLY 914 H -0.07 0.53 -0.18 -0.55 8.43 8.16 1a5uB1 GLY 914 HA2 -0.05 0.13 0.39 -0.51 4.01 3.97 1a5uB1 GLY 914 HA3 -0.05 0.04 0.32 -0.51 4.01 3.80 1a5uB1 ARG 915 H -0.04 0.45 -0.23 -0.55 8.46 8.09 1a5uB1 ARG 915 HA 0.02 0.05 0.46 -0.75 4.34 4.11 1a5uB1 ARG 915 HB2 0.15 0.05 0.11 -0.04 1.90 2.17 1a5uB1 ARG 915 HB3 0.25 -0.06 -0.00 -0.04 1.80 1.95 1a5uB1 ARG 915 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 1a5uB1 ARG 915 HG3 -0.02 0.19 0.07 -0.04 1.67 1.87 1a5uB1 ARG 915 HD2 0.26 -0.05 -0.07 -0.04 3.22 3.32 1a5uB1 ARG 915 HD3 0.12 -0.03 -0.02 -0.04 3.22 3.24 1a5uB1 CYS 916 H 0.05 0.51 -0.15 -0.55 8.50 8.37 1a5uB1 CYS 916 HA 0.04 -0.01 0.41 -0.75 4.58 4.27 1a5uB1 CYS 916 HB2 -0.00 0.10 0.06 -0.04 2.97 3.08 1a5uB1 CYS 916 HB3 -0.01 0.31 -0.11 -0.04 2.97 3.11 1a5uB1 ASN 917 H -0.02 0.48 -0.21 -0.55 8.53 8.23 1a5uB1 ASN 917 HA -0.05 0.08 0.46 -0.75 4.76 4.49 1a5uB1 ASN 917 HB2 -0.04 0.04 0.21 -0.04 2.88 3.05 1a5uB1 ASN 917 HB3 -0.06 -0.03 -0.01 -0.04 2.79 2.65 1a5uB1 ASN 917 HD21 -0.04 0.56 0.14 -0.04 7.03 7.66 1a5uB1 ASN 917 HD22 -0.04 -0.17 0.01 -0.04 7.74 7.50 1a5uB1 ARG 918 H -0.03 0.38 -0.25 -0.55 8.46 8.01 1a5uB1 ARG 918 HA -0.06 0.05 0.44 -0.75 4.34 4.01 1a5uB1 ARG 918 HB2 -0.03 0.12 0.17 -0.04 1.90 2.12 1a5uB1 ARG 918 HB3 -0.02 0.11 0.18 -0.04 1.80 2.03 1a5uB1 ARG 918 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.44 1a5uB1 ARG 918 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1a5uB1 ARG 918 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 1a5uB1 ARG 918 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 1a5uB1 ALA 919 H -0.02 0.37 -0.23 -0.55 8.40 7.97 1a5uB1 ALA 919 HA -0.04 0.05 0.56 -0.75 4.34 4.15 1a5uB1 ALA 919 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.37 1a5uB1 GLY 920 H -0.06 0.27 -0.57 -0.55 8.43 7.52 1a5uB1 GLY 920 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 1a5uB1 GLY 920 HA3 -0.05 -0.02 0.44 -0.51 4.01 3.87 1a5uB1 LYS 921 H -0.03 0.48 -0.09 -0.55 8.42 8.22 1a5uB1 LYS 921 HA -0.02 0.21 0.81 -0.75 4.32 4.57 1a5uB1 LYS 921 HB2 -0.03 -0.08 -0.07 -0.04 1.87 1.64 1a5uB1 LYS 921 HB3 -0.05 -0.09 -0.17 -0.04 1.79 1.45 1a5uB1 LYS 921 HG2 -0.05 -0.03 -0.39 -0.04 1.46 0.95 1a5uB1 LYS 921 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.41 1a5uB1 LYS 921 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.44 1a5uB1 LYS 921 HD3 -0.06 -0.06 -0.15 -0.04 1.68 1.37 1a5uB1 LYS 921 HE2 -0.03 0.24 0.14 -0.04 2.99 3.29 1a5uB1 LYS 921 HE3 -0.02 -0.13 -0.00 -0.04 2.99 2.81 1a5uB1 PRO 922 HA -0.20 0.08 0.49 -0.51 4.44 4.30 1a5uB1 PRO 922 HB2 -0.29 -0.18 0.01 -0.04 2.28 1.77 1a5uB1 PRO 922 HB3 -0.50 0.49 0.16 -0.04 2.02 2.12 1a5uB1 PRO 922 HG2 -0.46 0.02 0.11 -0.04 2.03 1.66 1a5uB1 PRO 922 HG3 -1.69 0.05 -0.02 -0.04 2.03 0.32 1a5uB1 PRO 922 HD2 -0.13 0.28 0.32 -0.04 3.68 4.10 1a5uB1 PRO 922 HD3 -0.10 0.23 0.18 -0.04 3.65 3.92 1a5uB1 VAL 923 H -0.12 0.22 0.34 -0.55 8.24 8.13 1a5uB1 VAL 923 HA -0.10 0.18 0.96 -0.75 4.13 4.41 1a5uB1 VAL 923 HB -0.04 0.13 -0.09 -0.04 2.12 2.08 1a5uB1 VAL 923 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.87 1a5uB1 VAL 923 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.72 1a5uB1 ILE 924 H -0.11 0.42 0.26 -0.55 8.25 8.27 1a5uB1 ILE 924 HA -0.09 0.38 1.06 -0.75 4.18 4.77 1a5uB1 ILE 924 HB -0.22 -0.13 0.07 -0.04 1.89 1.57 1a5uB1 ILE 924 HG12 -0.15 0.09 -0.22 -0.04 1.49 1.17 1a5uB1 ILE 924 HG13 -0.19 0.02 -0.50 -0.04 1.21 0.49 1a5uB1 ILE 924 HG23 -0.13 -0.03 -0.44 -0.04 0.93 0.30 1a5uB1 ILE 924 HD13 -0.47 -0.02 -0.26 -0.04 0.88 0.08 1a5uB1 CYS 925 H -0.05 0.73 0.29 -0.55 8.50 8.92 1a5uB1 CYS 925 HA -0.05 0.13 1.06 -0.75 4.58 4.96 1a5uB1 CYS 925 HB2 -0.03 0.08 0.07 -0.04 2.97 3.05 1a5uB1 CYS 925 HB3 -0.02 -0.00 0.19 -0.04 2.97 3.10 1a5uB1 ALA 926 H -0.03 0.50 0.29 -0.55 8.40 8.61 1a5uB1 ALA 926 HA -0.00 0.19 1.12 -0.75 4.34 4.89 1a5uB1 ALA 926 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.15 1a5uB1 THR 927 H 0.02 0.14 0.09 -0.55 8.28 7.97 1a5uB1 THR 927 HA 0.03 -0.17 0.50 -0.75 4.39 3.99 1a5uB1 THR 927 HB 0.02 0.22 0.29 -0.04 4.32 4.81 1a5uB1 THR 927 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1a5uB1 GLN 928 H 0.03 0.01 0.17 -0.55 8.47 8.13 1a5uB1 GLN 928 HA 0.02 -0.09 0.36 -0.75 4.36 3.90 1a5uB1 GLN 928 HB2 0.02 0.34 -0.01 -0.04 2.15 2.45 1a5uB1 GLN 928 HB3 0.02 0.02 0.21 -0.04 2.02 2.22 1a5uB1 GLN 928 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1a5uB1 GLN 928 HG3 0.02 -0.09 -0.12 -0.04 2.39 2.16 1a5uB1 GLN 928 HE21 0.02 0.09 -0.02 -0.04 6.97 7.02 1a5uB1 GLN 928 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1a5uB1 MET 929 H 0.02 0.02 -0.33 -0.55 8.47 7.63 1a5uB1 MET 929 HA 0.01 0.18 0.31 -0.75 4.52 4.26 1a5uB1 MET 929 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 1a5uB1 MET 929 HB3 0.01 0.12 -0.04 -0.04 2.03 2.08 1a5uB1 MET 929 HG2 0.01 0.08 -0.21 -0.04 2.63 2.47 1a5uB1 MET 929 HG3 0.01 -0.22 -0.11 -0.04 2.56 2.20 1a5uB1 MET 929 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 1a5uB1 LEU 930 H 0.02 -0.03 -0.25 -0.55 8.37 7.57 1a5uB1 LEU 930 HA 0.01 0.22 0.81 -0.75 4.35 4.64 1a5uB1 LEU 930 HB2 0.03 -0.05 -0.00 -0.04 1.64 1.57 1a5uB1 LEU 930 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 1a5uB1 LEU 930 HG 0.02 -0.07 -0.26 -0.04 1.64 1.29 1a5uB1 LEU 930 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1a5uB1 LEU 930 HD23 0.01 0.07 -0.16 -0.04 0.89 0.77 1a5uB1 GLU 931 H 0.02 0.42 -0.43 -0.55 8.60 8.06 1a5uB1 GLU 931 HA 0.03 -0.06 0.31 -0.75 4.29 3.81 1a5uB1 GLU 931 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 1a5uB1 GLU 931 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1a5uB1 GLU 931 HG2 0.02 0.10 0.00 -0.04 2.34 2.42 1a5uB1 GLU 931 HG3 0.02 0.05 -0.17 -0.04 2.34 2.20 1a5uB1 SER 932 H 0.02 0.12 -0.13 -0.55 8.46 7.92 1a5uB1 SER 932 HA 0.02 0.07 0.33 -0.75 4.49 4.15 1a5uB1 SER 932 HB2 0.01 0.10 0.06 -0.04 3.95 4.07 1a5uB1 SER 932 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 1a5uB1 MET 933 H 0.03 0.39 -0.58 -0.55 8.47 7.75 1a5uB1 MET 933 HA 0.04 0.12 0.37 -0.75 4.52 4.29 1a5uB1 MET 933 HB2 0.04 0.04 0.04 -0.04 2.15 2.24 1a5uB1 MET 933 HB3 0.06 0.08 0.08 -0.04 2.03 2.21 1a5uB1 MET 933 HG2 -0.03 0.11 -0.48 -0.04 2.63 2.19 1a5uB1 MET 933 HG3 0.00 -0.24 -0.18 -0.04 2.56 2.10 1a5uB1 MET 933 HE3 -0.01 0.07 -0.39 -0.04 2.10 1.73 1a5uB1 ILE 934 H 0.06 0.51 -0.29 -0.55 8.25 7.98 1a5uB1 ILE 934 HA 0.08 0.02 0.55 -0.75 4.18 4.07 1a5uB1 ILE 934 HB 0.04 0.04 0.08 -0.04 1.89 2.01 1a5uB1 ILE 934 HG12 0.04 -0.01 -0.38 -0.04 1.49 1.09 1a5uB1 ILE 934 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 1a5uB1 ILE 934 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1a5uB1 ILE 934 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.80 1a5uB1 LYS 935 H 0.08 0.29 -0.01 -0.55 8.42 8.24 1a5uB1 LYS 935 HA 0.12 0.19 1.01 -0.75 4.32 4.89 1a5uB1 LYS 935 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1a5uB1 LYS 935 HB3 0.07 0.02 0.07 -0.04 1.79 1.90 1a5uB1 LYS 935 HG2 0.04 -0.09 -0.12 -0.04 1.46 1.26 1a5uB1 LYS 935 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 1a5uB1 LYS 935 HD2 0.04 0.14 -0.02 -0.04 1.69 1.81 1a5uB1 LYS 935 HD3 0.03 -0.07 -0.36 -0.04 1.68 1.24 1a5uB1 LYS 935 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1a5uB1 LYS 935 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1a5uB1 LYS 936 H 0.09 0.21 0.10 -0.55 8.42 8.26 1a5uB1 LYS 936 HA 0.00 0.23 0.84 -0.75 4.32 4.64 1a5uB1 LYS 936 HB2 -0.04 0.10 -0.05 -0.04 1.87 1.84 1a5uB1 LYS 936 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 1a5uB1 LYS 936 HG2 0.05 -0.02 -0.41 -0.04 1.46 1.03 1a5uB1 LYS 936 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1a5uB1 LYS 936 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1a5uB1 LYS 936 HD3 0.00 0.04 -0.03 -0.04 1.68 1.66 1a5uB1 LYS 936 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1a5uB1 LYS 936 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1a5uB1 PRO 937 HA -0.90 0.12 0.48 -0.51 4.44 3.62 1a5uB1 PRO 937 HB2 -0.28 0.04 -0.02 -0.04 2.28 1.98 1a5uB1 PRO 937 HB3 -0.73 0.03 0.07 -0.04 2.02 1.35 1a5uB1 PRO 937 HG2 -0.18 0.03 0.02 -0.04 2.03 1.85 1a5uB1 PRO 937 HG3 -0.22 0.04 0.05 -0.04 2.03 1.86 1a5uB1 PRO 937 HD2 -0.16 0.07 0.22 -0.04 3.68 3.77 1a5uB1 PRO 937 HD3 -0.34 0.20 0.14 -0.04 3.65 3.62 1a5uB1 ARG 938 H -0.16 0.18 -0.30 -0.55 8.46 7.63 1a5uB1 ARG 938 HA -0.07 0.19 0.68 -0.75 4.34 4.39 1a5uB1 ARG 938 HB2 -0.06 -0.07 0.01 -0.04 1.90 1.74 1a5uB1 ARG 938 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 1a5uB1 ARG 938 HG2 -0.06 0.11 -0.08 -0.04 1.67 1.60 1a5uB1 ARG 938 HG3 -0.11 -0.11 -0.47 -0.04 1.67 0.94 1a5uB1 ARG 938 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 1a5uB1 ARG 938 HD3 -0.04 0.02 -0.06 -0.04 3.22 3.11 1a5uB1 PRO 939 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1a5uB1 PRO 939 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.29 1a5uB1 PRO 939 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.00 1a5uB1 PRO 939 HG2 -0.01 0.07 -0.07 -0.04 2.03 1.98 1a5uB1 PRO 939 HG3 -0.00 0.08 -0.03 -0.04 2.03 2.04 1a5uB1 PRO 939 HD2 -0.03 0.14 0.12 -0.04 3.68 3.87 1a5uB1 PRO 939 HD3 -0.03 0.21 0.06 -0.04 3.65 3.86 1a5uB1 THR 940 H -0.00 -0.02 0.14 -0.55 8.28 7.84 1a5uB1 THR 940 HA -0.01 0.32 0.72 -0.75 4.39 4.66 1a5uB1 THR 940 HB -0.00 0.02 0.20 -0.04 4.32 4.50 1a5uB1 THR 940 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 1a5uB1 ARG 941 H -0.01 0.19 0.18 -0.55 8.46 8.27 1a5uB1 ARG 941 HA -0.01 0.20 0.49 -0.75 4.34 4.27 1a5uB1 ARG 941 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1a5uB1 ARG 941 HB3 -0.01 0.09 0.06 -0.04 1.80 1.89 1a5uB1 ARG 941 HG2 -0.01 -0.04 0.11 -0.04 1.67 1.68 1a5uB1 ARG 941 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 1a5uB1 ARG 941 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 1a5uB1 ARG 941 HD3 -0.01 -0.05 -0.19 -0.04 3.22 2.93 1a5uB1 ALA 942 H -0.01 0.08 -0.01 -0.55 8.40 7.91 1a5uB1 ALA 942 HA -0.01 0.14 0.42 -0.75 4.34 4.14 1a5uB1 ALA 942 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1a5uB1 GLU 943 H -0.00 -0.07 -0.48 -0.55 8.60 7.50 1a5uB1 GLU 943 HA 0.00 0.15 0.44 -0.75 4.29 4.13 1a5uB1 GLU 943 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 1a5uB1 GLU 943 HB3 0.00 0.10 0.11 -0.04 1.99 2.16 1a5uB1 GLU 943 HG2 0.01 0.28 0.03 -0.04 2.34 2.62 1a5uB1 GLU 943 HG3 0.00 -0.05 0.03 -0.04 2.34 2.29 1a5uB1 GLY 944 H -0.00 0.42 -0.13 -0.55 8.43 8.17 1a5uB1 GLY 944 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 1a5uB1 GLY 944 HA3 -0.00 0.08 0.30 -0.51 4.01 3.87 1a5uB1 SER 945 H -0.00 0.50 -0.23 -0.55 8.46 8.18 1a5uB1 SER 945 HA -0.00 0.04 0.34 -0.75 4.49 4.12 1a5uB1 SER 945 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1a5uB1 SER 945 HB3 -0.01 0.10 0.22 -0.04 3.93 4.20 1a5uB1 ASP 946 H -0.00 0.70 -0.04 -0.55 8.40 8.51 1a5uB1 ASP 946 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 1a5uB1 ASP 946 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1a5uB1 ASP 946 HB3 0.01 0.17 0.21 -0.04 2.70 3.04 1a5uB1 VAL 947 H 0.01 0.49 -0.11 -0.55 8.24 8.08 1a5uB1 VAL 947 HA 0.01 -0.04 0.38 -0.75 4.13 3.73 1a5uB1 VAL 947 HB 0.01 0.14 0.10 -0.04 2.12 2.33 1a5uB1 VAL 947 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1a5uB1 VAL 947 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1a5uB1 ALA 948 H 0.01 0.44 -0.17 -0.55 8.40 8.13 1a5uB1 ALA 948 HA 0.01 0.08 0.41 -0.75 4.34 4.10 1a5uB1 ALA 948 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1a5uB1 ASN 949 H 0.01 0.59 -0.09 -0.55 8.53 8.50 1a5uB1 ASN 949 HA 0.03 0.06 0.36 -0.75 4.76 4.46 1a5uB1 ASN 949 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 1a5uB1 ASN 949 HB3 0.02 -0.06 -0.05 -0.04 2.79 2.66 1a5uB1 ASN 949 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 1a5uB1 ASN 949 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 1a5uB1 ALA 950 H 0.01 0.48 -0.31 -0.55 8.40 8.03 1a5uB1 ALA 950 HA -0.00 -0.04 0.40 -0.75 4.34 3.95 1a5uB1 ALA 950 HB3 -0.00 0.04 0.11 -0.04 1.41 1.53 1a5uB1 VAL 951 H 0.01 0.49 -0.13 -0.55 8.24 8.06 1a5uB1 VAL 951 HA 0.00 0.07 0.32 -0.75 4.13 3.78 1a5uB1 VAL 951 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1a5uB1 VAL 951 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 1a5uB1 VAL 951 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1a5uB1 LEU 952 H 0.02 0.55 -0.18 -0.55 8.37 8.22 1a5uB1 LEU 952 HA 0.02 0.09 0.35 -0.75 4.35 4.06 1a5uB1 LEU 952 HB2 0.04 -0.01 0.13 -0.04 1.64 1.75 1a5uB1 LEU 952 HB3 0.04 -0.07 -0.06 -0.04 1.64 1.50 1a5uB1 LEU 952 HG 0.10 -0.04 -0.04 -0.04 1.64 1.62 1a5uB1 LEU 952 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1a5uB1 LEU 952 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.79 1a5uB1 ASP 953 H 0.00 0.63 -0.22 -0.55 8.40 8.26 1a5uB1 ASP 953 HA -0.02 -0.09 0.38 -0.75 4.63 4.14 1a5uB1 ASP 953 HB2 -0.01 0.47 0.28 -0.04 2.71 3.40 1a5uB1 ASP 953 HB3 -0.02 -0.14 -0.07 -0.04 2.70 2.43 1a5uB1 GLY 954 H -0.02 0.21 -0.24 -0.55 8.43 7.85 1a5uB1 GLY 954 HA2 -0.02 0.12 0.15 -0.51 4.01 3.75 1a5uB1 GLY 954 HA3 -0.03 0.11 0.77 -0.51 4.01 4.35 1a5uB1 ALA 955 H -0.02 0.22 0.08 -0.55 8.40 8.13 1a5uB1 ALA 955 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 1a5uB1 ALA 955 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.22 1a5uB1 ASP 956 H -0.05 0.10 0.34 -0.55 8.40 8.25 1a5uB1 ASP 956 HA -0.01 0.06 0.36 -0.75 4.63 4.29 1a5uB1 ASP 956 HB2 -0.10 0.01 0.34 -0.04 2.71 2.91 1a5uB1 ASP 956 HB3 -0.08 0.14 0.03 -0.04 2.70 2.75 1a5uB1 CYS 957 H -0.06 0.35 0.19 -0.55 8.50 8.44 1a5uB1 CYS 957 HA -0.02 0.29 0.98 -0.75 4.58 5.08 1a5uB1 CYS 957 HB2 -0.07 -0.15 -0.07 -0.04 2.97 2.63 1a5uB1 CYS 957 HB3 -0.03 -0.03 -0.12 -0.04 2.97 2.74 1a5uB1 ILE 958 H -0.01 0.87 0.36 -0.55 8.25 8.92 1a5uB1 ILE 958 HA -0.02 0.12 1.00 -0.75 4.18 4.52 1a5uB1 ILE 958 HB 0.00 -0.12 0.08 -0.04 1.89 1.82 1a5uB1 ILE 958 HG12 0.00 0.26 0.01 -0.04 1.49 1.72 1a5uB1 ILE 958 HG13 0.01 -0.13 -0.15 -0.04 1.21 0.89 1a5uB1 ILE 958 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.73 1a5uB1 ILE 958 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1a5uB1 MET 959 H -0.00 0.30 0.33 -0.55 8.47 8.55 1a5uB1 MET 959 HA 0.02 0.38 1.37 -0.75 4.52 5.54 1a5uB1 MET 959 HB2 -0.00 0.08 -0.23 -0.04 2.15 1.96 1a5uB1 MET 959 HB3 0.01 -0.27 0.06 -0.04 2.03 1.79 1a5uB1 MET 959 HG2 0.06 -0.21 -0.31 -0.04 2.63 2.13 1a5uB1 MET 959 HG3 0.07 0.29 0.01 -0.04 2.56 2.89 1a5uB1 MET 959 HE3 0.08 -0.06 -0.17 -0.04 2.10 1.91 1a5uB1 LEU 960 H 0.04 0.95 0.40 -0.55 8.37 9.22 1a5uB1 LEU 960 HA 0.03 -0.02 1.00 -0.75 4.35 4.61 1a5uB1 LEU 960 HB2 0.03 0.11 0.05 -0.04 1.64 1.79 1a5uB1 LEU 960 HB3 0.04 -0.16 -0.09 -0.04 1.64 1.39 1a5uB1 LEU 960 HG 0.03 0.08 -0.37 -0.04 1.64 1.34 1a5uB1 LEU 960 HD13 0.03 0.06 -0.35 -0.04 0.93 0.63 1a5uB1 LEU 960 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1a5uB1 SER 961 H 0.04 -0.01 0.11 -0.55 8.46 8.06 1a5uB1 SER 961 HA 0.06 0.31 0.97 -0.75 4.49 5.07 1a5uB1 SER 961 HB2 0.05 -0.22 0.28 -0.04 3.95 4.02 1a5uB1 SER 961 HB3 0.06 0.14 0.12 -0.04 3.93 4.21 1a5uB1 GLY 962 H 0.05 0.13 0.18 -0.55 8.43 8.23 1a5uB1 GLY 962 HA2 0.05 0.12 0.39 -0.51 4.01 4.06 1a5uB1 GLY 962 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 1a5uB1 GLU 963 H 0.04 -0.08 -0.29 -0.55 8.60 7.72 1a5uB1 GLU 963 HA 0.05 0.11 0.21 -0.75 4.29 3.92 1a5uB1 GLU 963 HB2 0.04 -0.06 -0.12 -0.04 2.09 1.91 1a5uB1 GLU 963 HB3 0.05 0.20 -0.12 -0.04 1.99 2.08 1a5uB1 GLU 963 HG2 0.04 0.26 -0.29 -0.04 2.34 2.31 1a5uB1 GLU 963 HG3 0.04 0.00 -0.10 -0.04 2.34 2.24 1a5uB1 THR 964 H 0.04 0.26 -0.39 -0.55 8.28 7.65 1a5uB1 THR 964 HA 0.04 0.18 0.82 -0.75 4.39 4.67 1a5uB1 THR 964 HB 0.03 0.06 -0.16 -0.04 4.32 4.21 1a5uB1 THR 964 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.01 1a5uB1 ALA 965 H 0.05 0.30 0.02 -0.55 8.40 8.22 1a5uB1 ALA 965 HA 0.05 0.01 0.31 -0.75 4.34 3.96 1a5uB1 ALA 965 HB3 0.06 -0.04 -0.06 -0.04 1.41 1.33 1a5uB1 LYS 966 H 0.04 0.31 0.04 -0.55 8.42 8.26 1a5uB1 LYS 966 HA 0.02 0.13 0.94 -0.75 4.32 4.65 1a5uB1 LYS 966 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 1a5uB1 LYS 966 HB3 0.03 -0.05 -0.12 -0.04 1.79 1.61 1a5uB1 LYS 966 HG2 0.04 -0.13 0.10 -0.04 1.46 1.42 1a5uB1 LYS 966 HG3 0.03 0.11 -0.07 -0.04 1.46 1.48 1a5uB1 LYS 966 HD2 0.01 0.06 -0.07 -0.04 1.69 1.65 1a5uB1 LYS 966 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1a5uB1 LYS 966 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1a5uB1 LYS 966 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1a5uB1 GLY 967 H 0.03 0.22 0.01 -0.55 8.43 8.14 1a5uB1 GLY 967 HA2 0.01 0.02 0.39 -0.51 4.01 3.93 1a5uB1 GLY 967 HA3 0.03 -0.01 0.34 -0.51 4.01 3.87 1a5uB1 ASP 968 H -0.02 0.84 0.33 -0.55 8.40 9.00 1a5uB1 ASP 968 HA -0.17 0.14 0.65 -0.75 4.63 4.50 1a5uB1 ASP 968 HB2 -0.45 0.06 -0.01 -0.04 2.71 2.27 1a5uB1 ASP 968 HB3 -0.42 -0.05 0.13 -0.04 2.70 2.32 1a5uB1 TYR 969 H 0.05 0.15 -0.23 -0.55 8.29 7.71 1a5uB1 TYR 969 HA 0.01 0.16 0.77 -0.75 4.56 4.75 1a5uB1 TYR 969 HB2 0.01 0.23 0.07 -0.04 3.06 3.33 1a5uB1 TYR 969 HB3 0.01 -0.15 0.09 -0.04 2.98 2.89 1a5uB1 TYR 969 HD2 0.01 0.02 -0.31 -0.04 7.15 6.83 1a5uB1 TYR 969 HE2 0.01 0.17 -0.15 -0.04 6.85 6.84 1a5uB1 PRO 970 HA 0.06 0.19 0.40 -0.51 4.44 4.58 1a5uB1 PRO 970 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 1a5uB1 PRO 970 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1a5uB1 PRO 970 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 1a5uB1 PRO 970 HG3 0.00 0.17 -0.11 -0.04 2.03 2.05 1a5uB1 PRO 970 HD2 -0.00 0.11 -0.02 -0.04 3.68 3.73 1a5uB1 PRO 970 HD3 -0.03 0.24 -0.43 -0.04 3.65 3.39 1a5uB1 LEU 971 H 0.06 0.21 -0.08 -0.55 8.37 8.01 1a5uB1 LEU 971 HA 0.04 0.13 0.41 -0.75 4.35 4.16 1a5uB1 LEU 971 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 1a5uB1 LEU 971 HB3 0.04 0.10 -0.01 -0.04 1.64 1.72 1a5uB1 LEU 971 HG 0.03 -0.10 0.03 -0.04 1.64 1.57 1a5uB1 LEU 971 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1a5uB1 LEU 971 HD23 0.02 0.05 -0.18 -0.04 0.89 0.74 1a5uB1 GLU 972 H 0.12 0.07 -0.40 -0.55 8.60 7.85 1a5uB1 GLU 972 HA 0.05 0.09 0.37 -0.75 4.29 4.05 1a5uB1 GLU 972 HB2 0.17 0.03 0.04 -0.04 2.09 2.29 1a5uB1 GLU 972 HB3 -0.01 0.13 0.01 -0.04 1.99 2.08 1a5uB1 GLU 972 HG2 -0.02 0.08 0.06 -0.04 2.34 2.43 1a5uB1 GLU 972 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 1a5uB1 ALA 973 H 0.08 0.37 -0.39 -0.55 8.40 7.90 1a5uB1 ALA 973 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1a5uB1 ALA 973 HB3 0.05 0.03 -0.03 -0.04 1.41 1.43 1a5uB1 VAL 974 H 0.04 0.45 -0.23 -0.55 8.24 7.95 1a5uB1 VAL 974 HA 0.03 -0.04 0.27 -0.75 4.13 3.63 1a5uB1 VAL 974 HB 0.02 0.14 0.09 -0.04 2.12 2.32 1a5uB1 VAL 974 HG13 -0.01 0.06 -0.32 -0.04 0.97 0.66 1a5uB1 VAL 974 HG23 0.02 0.11 -0.02 -0.04 0.95 1.02 1a5uB1 ARG 975 H 0.04 0.66 -0.03 -0.55 8.46 8.57 1a5uB1 ARG 975 HA 0.09 0.20 0.45 -0.75 4.34 4.33 1a5uB1 ARG 975 HB2 0.04 -0.03 0.15 -0.04 1.90 2.02 1a5uB1 ARG 975 HB3 0.06 -0.02 0.07 -0.04 1.80 1.87 1a5uB1 ARG 975 HG2 0.02 0.07 0.08 -0.04 1.67 1.81 1a5uB1 ARG 975 HG3 0.03 0.03 0.17 -0.04 1.67 1.86 1a5uB1 ARG 975 HD2 0.04 -0.08 -0.59 -0.04 3.22 2.55 1a5uB1 ARG 975 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 1a5uB1 MET 976 H 0.04 0.57 -0.31 -0.55 8.47 8.22 1a5uB1 MET 976 HA 0.03 -0.01 0.33 -0.75 4.52 4.11 1a5uB1 MET 976 HB2 0.01 0.21 0.16 -0.04 2.15 2.49 1a5uB1 MET 976 HB3 0.02 0.07 0.13 -0.04 2.03 2.21 1a5uB1 MET 976 HG2 0.00 -0.11 -0.02 -0.04 2.63 2.46 1a5uB1 MET 976 HG3 0.01 -0.05 -0.14 -0.04 2.56 2.33 1a5uB1 MET 976 HE3 -0.00 -0.03 -0.00 -0.04 2.10 2.02 1a5uB1 GLN 977 H 0.04 0.60 -0.12 -0.55 8.47 8.45 1a5uB1 GLN 977 HA 0.03 -0.11 0.31 -0.75 4.36 3.83 1a5uB1 GLN 977 HB2 0.04 0.12 0.10 -0.04 2.15 2.37 1a5uB1 GLN 977 HB3 0.03 0.02 -0.05 -0.04 2.02 1.99 1a5uB1 GLN 977 HG2 0.02 -0.08 -0.06 -0.04 2.40 2.24 1a5uB1 GLN 977 HG3 0.03 0.04 -0.08 -0.04 2.39 2.33 1a5uB1 GLN 977 HE21 0.01 -0.01 -0.21 -0.04 6.97 6.73 1a5uB1 GLN 977 HE22 0.02 -0.09 -0.12 -0.04 7.69 7.46 1a5uB1 HIS 978 H 0.14 0.72 -0.20 -0.55 8.41 8.53 1a5uB1 HIS 978 HA 0.01 -0.00 0.34 -0.75 4.63 4.22 1a5uB1 HIS 978 HB2 0.01 0.08 0.16 -0.04 3.26 3.47 1a5uB1 HIS 978 HB3 0.01 0.19 0.28 -0.04 3.20 3.64 1a5uB1 HIS 978 HD2 0.02 -0.07 -0.01 -0.04 6.97 6.86 1a5uB1 HIS 978 HE1 0.06 0.00 0.08 -0.04 7.75 7.86 1a5uB1 LEU 979 H 0.04 0.62 -0.07 -0.55 8.37 8.42 1a5uB1 LEU 979 HA -0.19 0.06 0.41 -0.75 4.35 3.88 1a5uB1 LEU 979 HB2 -0.00 0.06 0.20 -0.04 1.64 1.86 1a5uB1 LEU 979 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 1a5uB1 LEU 979 HG 0.06 0.22 0.06 -0.04 1.64 1.93 1a5uB1 LEU 979 HD13 0.02 -0.05 -0.05 -0.04 0.93 0.82 1a5uB1 LEU 979 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1a5uB1 ILE 980 H -0.01 0.57 -0.01 -0.55 8.25 8.25 1a5uB1 ILE 980 HA -0.02 0.02 0.49 -0.75 4.18 3.92 1a5uB1 ILE 980 HB 0.00 0.08 0.05 -0.04 1.89 1.98 1a5uB1 ILE 980 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 1a5uB1 ILE 980 HG13 -0.00 0.17 0.07 -0.04 1.21 1.40 1a5uB1 ILE 980 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1a5uB1 ILE 980 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1a5uB1 ALA 981 H -0.02 0.72 -0.11 -0.55 8.40 8.44 1a5uB1 ALA 981 HA 0.01 -0.03 0.48 -0.75 4.34 4.05 1a5uB1 ALA 981 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1a5uB1 ARG 982 H -0.10 0.52 -0.16 -0.55 8.46 8.16 1a5uB1 ARG 982 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1a5uB1 ARG 982 HB2 -0.18 0.15 0.19 -0.04 1.90 2.02 1a5uB1 ARG 982 HB3 -0.07 -0.01 -0.05 -0.04 1.80 1.63 1a5uB1 ARG 982 HG2 -0.04 -0.08 -0.08 -0.04 1.67 1.42 1a5uB1 ARG 982 HG3 -0.32 0.06 0.04 -0.04 1.67 1.41 1a5uB1 ARG 982 HD2 -0.04 0.32 -0.12 -0.04 3.22 3.33 1a5uB1 ARG 982 HD3 -0.01 0.25 -0.27 -0.04 3.22 3.14 1a5uB1 GLU 983 H -0.04 0.37 -0.12 -0.55 8.60 8.27 1a5uB1 GLU 983 HA 0.00 0.03 0.45 -0.75 4.29 4.02 1a5uB1 GLU 983 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 1a5uB1 GLU 983 HB3 -0.00 -0.08 -0.01 -0.04 1.99 1.85 1a5uB1 GLU 983 HG2 -0.03 0.17 0.14 -0.04 2.34 2.57 1a5uB1 GLU 983 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22 1a5uB1 ALA 984 H 0.01 0.64 -0.11 -0.55 8.40 8.39 1a5uB1 ALA 984 HA 0.04 -0.03 0.49 -0.75 4.34 4.10 1a5uB1 ALA 984 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 1a5uB1 GLU 985 H 0.04 0.66 -0.19 -0.55 8.60 8.56 1a5uB1 GLU 985 HA 0.09 0.02 0.35 -0.75 4.29 3.99 1a5uB1 GLU 985 HB2 0.06 0.16 0.24 -0.04 2.09 2.51 1a5uB1 GLU 985 HB3 0.11 0.02 0.03 -0.04 1.99 2.11 1a5uB1 GLU 985 HG2 0.08 -0.00 0.02 -0.04 2.34 2.40 1a5uB1 GLU 985 HG3 0.05 0.08 0.08 -0.04 2.34 2.51 1a5uB1 ALA 986 H 0.07 0.37 -0.17 -0.55 8.40 8.12 1a5uB1 ALA 986 HA 0.13 0.10 0.50 -0.75 4.34 4.31 1a5uB1 ALA 986 HB3 0.04 -0.03 0.00 -0.04 1.41 1.39 1a5uB1 ALA 987 H 0.10 0.26 -0.44 -0.55 8.40 7.78 1a5uB1 ALA 987 HA 0.13 0.03 0.34 -0.75 4.34 4.08 1a5uB1 ALA 987 HB3 0.07 -0.04 0.12 -0.04 1.41 1.52 1a5uB1 MET 988 H 0.24 0.29 -0.79 -0.55 8.47 7.67 1a5uB1 MET 988 HA 0.11 0.04 0.55 -0.75 4.52 4.47 1a5uB1 MET 988 HB2 -0.52 0.03 -0.02 -0.04 2.15 1.60 1a5uB1 MET 988 HB3 -0.18 -0.11 0.03 -0.04 2.03 1.74 1a5uB1 MET 988 HG2 0.00 -0.05 -0.08 -0.04 2.63 2.45 1a5uB1 MET 988 HG3 0.07 0.17 0.01 -0.04 2.56 2.78 1a5uB1 MET 988 HE3 -0.11 -0.01 -0.05 -0.04 2.10 1.88 1a5uB1 PHE 989 H 0.02 0.16 0.05 -0.55 8.34 8.01 1a5uB1 PHE 989 HA -0.26 0.24 0.70 -0.75 4.62 4.55 1a5uB1 PHE 989 HB2 -0.65 0.07 0.05 -0.04 3.15 2.57 1a5uB1 PHE 989 HB3 -0.26 -0.05 0.18 -0.04 3.06 2.89 1a5uB1 PHE 989 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.17 1a5uB1 PHE 989 HE2 0.06 0.01 -0.32 -0.04 7.38 7.09 1a5uB1 PHE 989 HZ 0.04 0.19 -0.44 -0.04 7.32 7.08 1a5uB1 HIS 990 H 0.44 0.47 -0.33 -0.55 8.41 8.44 1a5uB1 HIS 990 HA 0.05 0.06 0.35 -0.75 4.63 4.33 1a5uB1 HIS 990 HB2 -0.23 -0.03 0.08 -0.04 3.26 3.04 1a5uB1 HIS 990 HB3 -0.01 0.08 0.02 -0.04 3.20 3.25 1a5uB1 HIS 990 HD2 0.26 0.20 -0.18 -0.04 6.97 7.20 1a5uB1 HIS 990 HE1 0.10 0.25 0.13 -0.04 7.75 8.19 1a5uB1 ARG 991 H -0.01 0.22 -0.12 -0.55 8.46 7.99 1a5uB1 ARG 991 HA -0.14 0.05 0.37 -0.75 4.34 3.87 1a5uB1 ARG 991 HB2 -0.08 0.11 0.13 -0.04 1.90 2.02 1a5uB1 ARG 991 HB3 -0.17 0.02 0.03 -0.04 1.80 1.65 1a5uB1 ARG 991 HG2 -0.07 -0.05 0.08 -0.04 1.67 1.58 1a5uB1 ARG 991 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 1a5uB1 ARG 991 HD2 -0.09 -0.06 -0.22 -0.04 3.22 2.81 1a5uB1 ARG 991 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1a5uB1 LYS 992 H -0.67 0.23 -0.19 -0.55 8.42 7.24 1a5uB1 LYS 992 HA -0.27 0.06 0.51 -0.75 4.32 3.86 1a5uB1 LYS 992 HB2 -1.75 0.02 0.07 -0.04 1.87 0.18 1a5uB1 LYS 992 HB3 -0.55 0.03 -0.05 -0.04 1.79 1.18 1a5uB1 LYS 992 HG2 -0.24 -0.03 0.03 -0.04 1.46 1.17 1a5uB1 LYS 992 HG3 -0.33 0.02 0.02 -0.04 1.46 1.13 1a5uB1 LYS 992 HD2 -0.64 0.07 -0.12 -0.04 1.69 0.96 1a5uB1 LYS 992 HD3 -0.15 -0.07 -0.04 -0.04 1.68 1.38 1a5uB1 LYS 992 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 1a5uB1 LYS 992 HE3 0.01 0.22 0.04 -0.04 2.99 3.22 1a5uB1 LEU 993 H -0.18 0.48 -0.14 -0.55 8.37 7.99 1a5uB1 LEU 993 HA -0.08 -0.01 0.44 -0.75 4.35 3.95 1a5uB1 LEU 993 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.43 1a5uB1 LEU 993 HB3 0.00 0.10 0.13 -0.04 1.64 1.83 1a5uB1 LEU 993 HG 0.01 0.03 -0.25 -0.04 1.64 1.39 1a5uB1 LEU 993 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1a5uB1 LEU 993 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 1a5uB1 PHE 994 H 0.24 0.72 0.10 -0.55 8.34 8.84 1a5uB1 PHE 994 HA 0.17 0.11 0.39 -0.75 4.62 4.54 1a5uB1 PHE 994 HB2 0.37 0.15 0.11 -0.04 3.15 3.74 1a5uB1 PHE 994 HB3 0.18 -0.00 0.12 -0.04 3.06 3.32 1a5uB1 PHE 994 HD2 0.13 0.18 -0.11 -0.04 7.28 7.44 1a5uB1 PHE 994 HE2 -0.03 -0.03 0.01 -0.04 7.38 7.28 1a5uB1 PHE 994 HZ -0.12 -0.05 0.03 -0.04 7.32 7.14 1a5uB1 GLU 995 H 0.18 0.45 -0.35 -0.55 8.60 8.33 1a5uB1 GLU 995 HA 0.16 -0.04 0.30 -0.75 4.29 3.95 1a5uB1 GLU 995 HB2 -0.01 0.17 0.13 -0.04 2.09 2.34 1a5uB1 GLU 995 HB3 0.03 -0.12 0.02 -0.04 1.99 1.88 1a5uB1 GLU 995 HG2 0.12 -0.12 0.06 -0.04 2.34 2.37 1a5uB1 GLU 995 HG3 0.08 0.54 0.21 -0.04 2.34 3.13 1a5uB1 GLU 996 H -0.01 0.56 -0.21 -0.55 8.60 8.39 1a5uB1 GLU 996 HA -0.02 -0.04 0.64 -0.75 4.29 4.11 1a5uB1 GLU 996 HB2 -0.05 0.19 0.24 -0.04 2.09 2.42 1a5uB1 GLU 996 HB3 -0.05 -0.09 0.02 -0.04 1.99 1.83 1a5uB1 GLU 996 HG2 -0.05 -0.12 0.05 -0.04 2.34 2.18 1a5uB1 GLU 996 HG3 -0.08 0.34 0.12 -0.04 2.34 2.69 1a5uB1 LEU 997 H -0.03 0.73 0.06 -0.55 8.37 8.58 1a5uB1 LEU 997 HA -0.04 0.03 0.50 -0.75 4.35 4.08 1a5uB1 LEU 997 HB2 -0.05 0.12 0.20 -0.04 1.64 1.87 1a5uB1 LEU 997 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.53 1a5uB1 LEU 997 HG -0.04 0.01 -0.06 -0.04 1.64 1.51 1a5uB1 LEU 997 HD13 -0.06 0.06 -0.05 -0.04 0.93 0.84 1a5uB1 LEU 997 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1a5uB1 ALA 998 H -0.11 0.75 0.00 -0.55 8.40 8.49 1a5uB1 ALA 998 HA -0.03 0.01 0.32 -0.75 4.34 3.88 1a5uB1 ALA 998 HB3 -0.20 0.02 0.07 -0.04 1.41 1.27 1a5uB1 ARG 999 H -0.01 0.36 -0.40 -0.55 8.46 7.86 1a5uB1 ARG 999 HA 0.01 -0.03 0.37 -0.75 4.34 3.93 1a5uB1 ARG 999 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 1a5uB1 ARG 999 HB3 -0.01 0.20 0.17 -0.04 1.80 2.12 1a5uB1 ARG 999 HG2 0.00 0.05 -0.51 -0.04 1.67 1.17 1a5uB1 ARG 999 HG3 0.01 -0.09 0.00 -0.04 1.67 1.55 1a5uB1 ARG 999 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 1a5uB1 ARG 999 HD3 -0.01 0.07 0.03 -0.04 3.22 3.27 1a5uB1 SER 1000 H -0.01 0.40 -0.31 -0.55 8.46 8.00 1a5uB1 SER 1000 HA -0.01 -0.06 0.48 -0.75 4.49 4.15 1a5uB1 SER 1000 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.92 1a5uB1 SER 1000 HB3 -0.03 -0.08 0.17 -0.04 3.93 3.96 1a5uB1 SER 1001 H 0.03 0.51 -0.20 -0.55 8.46 8.26 1a5uB1 SER 1001 HA 0.03 0.05 0.60 -0.75 4.49 4.41 1a5uB1 SER 1001 HB2 0.10 -0.15 0.12 -0.04 3.95 3.98 1a5uB1 SER 1001 HB3 0.07 0.10 0.04 -0.04 3.93 4.10 1a5uB1 SER 1002 H 0.05 0.40 -0.39 -0.55 8.46 7.97 1a5uB1 SER 1002 HA 0.02 0.04 0.35 -0.75 4.49 4.15 1a5uB1 SER 1002 HB2 0.03 -0.11 0.06 -0.04 3.95 3.89 1a5uB1 SER 1002 HB3 0.04 0.06 0.18 -0.04 3.93 4.16 1a5uB1 HIS 1003 H 0.22 0.15 -0.47 -0.55 8.41 7.77 1a5uB1 HIS 1003 HA -0.01 -0.00 0.31 -0.75 4.63 4.18 1a5uB1 HIS 1003 HB2 -0.00 0.08 0.06 -0.04 3.26 3.36 1a5uB1 HIS 1003 HB3 -0.01 -0.06 -0.03 -0.04 3.20 3.06 1a5uB1 HIS 1003 HD2 -0.01 -0.05 0.02 -0.04 6.97 6.89 1a5uB1 HIS 1003 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.68 1a5uB1 SER 1004 H 0.08 0.59 -0.19 -0.55 8.46 8.39 1a5uB1 SER 1004 HA 0.02 -0.00 0.81 -0.75 4.49 4.56 1a5uB1 SER 1004 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1a5uB1 SER 1004 HB3 0.05 0.24 0.16 -0.04 3.93 4.34 1a5uB1 THR 1005 H -0.01 0.09 0.15 -0.55 8.28 7.96 1a5uB1 THR 1005 HA -0.02 0.27 0.75 -0.75 4.39 4.64 1a5uB1 THR 1005 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1a5uB1 THR 1005 HG23 -0.02 0.04 -0.20 -0.04 1.22 0.99 1a5uB1 ASP 1006 H -0.02 0.11 -0.15 -0.55 8.40 7.80 1a5uB1 ASP 1006 HA -0.06 0.03 0.39 -0.75 4.63 4.23 1a5uB1 ASP 1006 HB2 -0.03 0.09 0.11 -0.04 2.71 2.84 1a5uB1 ASP 1006 HB3 -0.02 0.11 0.04 -0.04 2.70 2.78 1a5uB1 LEU 1007 H -0.19 0.11 0.22 -0.55 8.37 7.96 1a5uB1 LEU 1007 HA -0.07 0.25 0.55 -0.75 4.35 4.33 1a5uB1 LEU 1007 HB2 -0.73 -0.05 0.06 -0.04 1.64 0.89 1a5uB1 LEU 1007 HB3 -0.03 0.05 0.03 -0.04 1.64 1.65 1a5uB1 LEU 1007 HG -0.10 -0.04 0.11 -0.04 1.64 1.57 1a5uB1 LEU 1007 HD13 0.14 0.01 0.02 -0.04 0.93 1.06 1a5uB1 LEU 1007 HD23 0.00 0.05 -0.00 -0.04 0.89 0.90 1a5uB1 MET 1008 H -0.41 0.09 0.05 -0.55 8.47 7.65 1a5uB1 MET 1008 HA -0.10 0.16 0.46 -0.75 4.52 4.29 1a5uB1 MET 1008 HB2 -0.36 -0.00 0.07 -0.04 2.15 1.81 1a5uB1 MET 1008 HB3 -0.14 0.03 0.03 -0.04 2.03 1.91 1a5uB1 MET 1008 HG2 0.02 -0.05 -0.09 -0.04 2.63 2.47 1a5uB1 MET 1008 HG3 0.03 0.12 -0.24 -0.04 2.56 2.42 1a5uB1 MET 1008 HE3 0.10 0.02 -0.03 -0.04 2.10 2.14 1a5uB1 GLU 1009 H -0.06 0.02 -0.37 -0.55 8.60 7.64 1a5uB1 GLU 1009 HA 0.10 0.17 0.34 -0.75 4.29 4.14 1a5uB1 GLU 1009 HB2 -0.01 -0.07 -0.12 -0.04 2.09 1.84 1a5uB1 GLU 1009 HB3 0.01 0.14 -0.25 -0.04 1.99 1.86 1a5uB1 GLU 1009 HG2 0.19 0.10 -0.02 -0.04 2.34 2.57 1a5uB1 GLU 1009 HG3 0.05 -0.12 -0.04 -0.04 2.34 2.19 1a5uB1 ALA 1010 H -0.04 0.19 -0.44 -0.55 8.40 7.56 1a5uB1 ALA 1010 HA -0.06 0.08 0.44 -0.75 4.34 4.05 1a5uB1 ALA 1010 HB3 -0.01 0.08 0.11 -0.04 1.41 1.55 1a5uB1 MET 1011 H 0.03 0.39 -0.29 -0.55 8.47 8.05 1a5uB1 MET 1011 HA 0.06 0.00 0.31 -0.75 4.52 4.14 1a5uB1 MET 1011 HB2 0.15 0.07 0.20 -0.04 2.15 2.53 1a5uB1 MET 1011 HB3 0.14 -0.00 -0.01 -0.04 2.03 2.11 1a5uB1 MET 1011 HG2 0.26 0.17 0.08 -0.04 2.63 3.09 1a5uB1 MET 1011 HG3 0.42 0.05 0.10 -0.04 2.56 3.09 1a5uB1 MET 1011 HE3 0.08 0.05 -0.36 -0.04 2.10 1.83 1a5uB1 ALA 1012 H 0.04 0.34 -0.40 -0.55 8.40 7.84 1a5uB1 ALA 1012 HA 0.08 -0.01 0.34 -0.75 4.34 4.00 1a5uB1 ALA 1012 HB3 0.16 0.06 -0.12 -0.04 1.41 1.46 1a5uB1 MET 1013 H -0.14 0.71 -0.06 -0.55 8.47 8.44 1a5uB1 MET 1013 HA -0.00 0.07 0.48 -0.75 4.52 4.31 1a5uB1 MET 1013 HB2 -0.15 -0.02 0.17 -0.04 2.15 2.10 1a5uB1 MET 1013 HB3 -0.06 -0.05 0.02 -0.04 2.03 1.89 1a5uB1 MET 1013 HG2 -1.69 0.01 0.01 -0.04 2.63 0.92 1a5uB1 MET 1013 HG3 -0.78 0.31 0.09 -0.04 2.56 2.14 1a5uB1 MET 1013 HE3 -0.38 -0.01 -0.01 -0.04 2.10 1.66 1a5uB1 GLY 1014 H 0.00 0.65 -0.12 -0.55 8.43 8.42 1a5uB1 GLY 1014 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1a5uB1 GLY 1014 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1a5uB1 SER 1015 H 0.02 0.56 -0.26 -0.55 8.46 8.23 1a5uB1 SER 1015 HA -0.01 -0.03 0.37 -0.75 4.49 4.07 1a5uB1 SER 1015 HB2 0.03 0.13 0.02 -0.04 3.95 4.10 1a5uB1 SER 1015 HB3 0.01 -0.09 -0.06 -0.04 3.93 3.76 1a5uB1 VAL 1016 H 0.01 0.51 -0.21 -0.55 8.24 8.00 1a5uB1 VAL 1016 HA -0.18 0.03 0.53 -0.75 4.13 3.76 1a5uB1 VAL 1016 HB 0.22 0.10 0.13 -0.04 2.12 2.53 1a5uB1 VAL 1016 HG13 -0.34 0.04 -0.28 -0.04 0.97 0.35 1a5uB1 VAL 1016 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 1a5uB1 GLU 1017 H -0.21 0.64 -0.02 -0.55 8.60 8.46 1a5uB1 GLU 1017 HA -0.45 0.03 0.44 -0.75 4.29 3.56 1a5uB1 GLU 1017 HB2 -0.37 0.08 0.13 -0.04 2.09 1.89 1a5uB1 GLU 1017 HB3 -0.12 0.11 0.20 -0.04 1.99 2.14 1a5uB1 GLU 1017 HG2 -0.07 -0.03 -0.00 -0.04 2.34 2.19 1a5uB1 GLU 1017 HG3 -0.09 -0.05 -0.13 -0.04 2.34 2.03 1a5uB1 ALA 1018 H -0.10 0.58 -0.21 -0.55 8.40 8.12 1a5uB1 ALA 1018 HA -0.04 -0.03 0.31 -0.75 4.34 3.83 1a5uB1 ALA 1018 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1a5uB1 SER 1019 H -0.14 0.40 -0.41 -0.55 8.46 7.76 1a5uB1 SER 1019 HA -0.02 -0.03 0.47 -0.75 4.49 4.16 1a5uB1 SER 1019 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.88 1a5uB1 SER 1019 HB3 -0.05 0.04 0.11 -0.04 3.93 3.98 1a5uB1 TYR 1020 H -0.12 0.50 -0.25 -0.55 8.29 7.87 1a5uB1 TYR 1020 HA -0.04 0.07 0.61 -0.75 4.56 4.44 1a5uB1 TYR 1020 HB2 -0.12 0.18 0.25 -0.04 3.06 3.33 1a5uB1 TYR 1020 HB3 -0.07 -0.05 -0.04 -0.04 2.98 2.79 1a5uB1 TYR 1020 HD2 -0.17 -0.05 0.02 -0.04 7.15 6.90 1a5uB1 TYR 1020 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.63 1a5uB1 LYS 1021 H 0.06 0.59 0.08 -0.55 8.42 8.60 1a5uB1 LYS 1021 HA 0.03 0.03 0.40 -0.75 4.32 4.03 1a5uB1 LYS 1021 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1a5uB1 LYS 1021 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 1a5uB1 LYS 1021 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1a5uB1 LYS 1021 HG3 0.01 0.04 -0.19 -0.04 1.46 1.28 1a5uB1 LYS 1021 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1a5uB1 LYS 1021 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1a5uB1 LYS 1021 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1a5uB1 LYS 1021 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 1a5uB1 CYS 1022 H 0.01 0.55 -0.20 -0.55 8.50 8.32 1a5uB1 CYS 1022 HA 0.01 0.22 0.95 -0.75 4.58 5.00 1a5uB1 CYS 1022 HB2 -0.00 -0.04 0.09 -0.04 2.97 2.97 1a5uB1 CYS 1022 HB3 -0.00 -0.08 -0.02 -0.04 2.97 2.82 1a5uB1 LEU 1023 H 0.04 0.20 -0.76 -0.55 8.37 7.31 1a5uB1 LEU 1023 HA 0.05 0.12 0.49 -0.75 4.35 4.25 1a5uB1 LEU 1023 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 1a5uB1 LEU 1023 HB3 0.02 -0.04 0.18 -0.04 1.64 1.76 1a5uB1 LEU 1023 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 1a5uB1 LEU 1023 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1a5uB1 LEU 1023 HD23 0.03 0.01 0.12 -0.04 0.89 1.00 1a5uB1 ALA 1024 H 0.02 0.39 0.17 -0.55 8.40 8.44 1a5uB1 ALA 1024 HA 0.00 0.07 0.45 -0.75 4.34 4.11 1a5uB1 ALA 1024 HB3 0.00 -0.04 0.07 -0.04 1.41 1.41 1a5uB1 ALA 1025 H 0.02 0.58 0.42 -0.55 8.40 8.88 1a5uB1 ALA 1025 HA 0.09 0.17 0.71 -0.75 4.34 4.55 1a5uB1 ALA 1025 HB3 0.19 0.02 0.18 -0.04 1.41 1.75 1a5uB1 ALA 1026 H 0.07 0.17 0.14 -0.55 8.40 8.22 1a5uB1 ALA 1026 HA 0.07 0.28 0.39 -0.75 4.34 4.33 1a5uB1 ALA 1026 HB3 0.34 0.01 -0.07 -0.04 1.41 1.65 1a5uB1 LEU 1027 H 0.08 0.67 0.26 -0.55 8.37 8.83 1a5uB1 LEU 1027 HA 0.04 0.14 0.95 -0.75 4.35 4.72 1a5uB1 LEU 1027 HB2 0.06 0.09 0.06 -0.04 1.64 1.81 1a5uB1 LEU 1027 HB3 0.05 -0.05 -0.12 -0.04 1.64 1.48 1a5uB1 LEU 1027 HG 0.02 -0.02 -0.16 -0.04 1.64 1.44 1a5uB1 LEU 1027 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 1a5uB1 LEU 1027 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 1a5uB1 ILE 1028 H 0.04 0.64 0.31 -0.55 8.25 8.68 1a5uB1 ILE 1028 HA 0.07 0.47 1.06 -0.75 4.18 5.02 1a5uB1 ILE 1028 HB 0.02 -0.10 0.17 -0.04 1.89 1.94 1a5uB1 ILE 1028 HG12 0.12 0.01 -0.26 -0.04 1.49 1.32 1a5uB1 ILE 1028 HG13 0.04 0.01 -0.13 -0.04 1.21 1.09 1a5uB1 ILE 1028 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 1a5uB1 ILE 1028 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.76 1a5uB1 VAL 1029 H 0.05 0.74 0.34 -0.55 8.24 8.82 1a5uB1 VAL 1029 HA 0.03 0.20 1.03 -0.75 4.13 4.63 1a5uB1 VAL 1029 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 1a5uB1 VAL 1029 HG13 0.03 -0.03 -0.34 -0.04 0.97 0.59 1a5uB1 VAL 1029 HG23 0.05 0.06 -0.31 -0.04 0.95 0.70 1a5uB1 LEU 1030 H 0.02 0.44 0.22 -0.55 8.37 8.50 1a5uB1 LEU 1030 HA 0.00 0.29 0.89 -0.75 4.35 4.78 1a5uB1 LEU 1030 HB2 -0.01 -0.07 0.24 -0.04 1.64 1.75 1a5uB1 LEU 1030 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1a5uB1 LEU 1030 HG -0.05 0.04 -0.01 -0.04 1.64 1.58 1a5uB1 LEU 1030 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.64 1a5uB1 LEU 1030 HD23 -0.15 -0.00 0.02 -0.04 0.89 0.71 1a5uB1 THR 1031 H 0.01 0.82 0.30 -0.55 8.28 8.86 1a5uB1 THR 1031 HA 0.04 0.05 0.62 -0.75 4.39 4.35 1a5uB1 THR 1031 HB -0.01 0.11 -0.26 -0.04 4.32 4.11 1a5uB1 THR 1031 HG23 -0.07 0.08 -0.28 -0.04 1.22 0.91 1a5uB1 GLU 1032 H 0.03 -0.10 0.23 -0.55 8.60 8.22 1a5uB1 GLU 1032 HA 0.03 0.19 1.14 -0.75 4.29 4.90 1a5uB1 GLU 1032 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1a5uB1 GLU 1032 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1a5uB1 GLU 1032 HG2 0.06 -0.02 -0.30 -0.04 2.34 2.04 1a5uB1 GLU 1032 HG3 0.07 0.07 -0.02 -0.04 2.34 2.42 1a5uB1 SER 1033 H 0.02 -0.16 0.24 -0.55 8.46 8.01 1a5uB1 SER 1033 HA 0.03 0.26 0.72 -0.75 4.49 4.76 1a5uB1 SER 1033 HB2 0.04 0.16 0.11 -0.04 3.95 4.23 1a5uB1 SER 1033 HB3 0.03 -0.03 0.17 -0.04 3.93 4.06 1a5uB1 GLY 1034 H -0.06 -0.22 -0.01 -0.55 8.43 7.60 1a5uB1 GLY 1034 HA2 -0.23 0.01 0.11 -0.51 4.01 3.39 1a5uB1 GLY 1034 HA3 -0.32 0.40 0.53 -0.51 4.01 4.11 1a5uB1 ARG 1035 H -0.06 -0.04 -0.10 -0.55 8.46 7.71 1a5uB1 ARG 1035 HA 0.10 0.27 0.37 -0.75 4.34 4.32 1a5uB1 ARG 1035 HB2 0.03 -0.08 0.12 -0.04 1.90 1.93 1a5uB1 ARG 1035 HB3 0.03 -0.00 0.03 -0.04 1.80 1.82 1a5uB1 ARG 1035 HG2 0.11 0.11 0.03 -0.04 1.67 1.88 1a5uB1 ARG 1035 HG3 0.08 0.05 -0.00 -0.04 1.67 1.76 1a5uB1 ARG 1035 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 1a5uB1 ARG 1035 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18 1a5uB1 SER 1036 H -0.02 -0.05 -0.08 -0.55 8.46 7.77 1a5uB1 SER 1036 HA 0.05 0.08 0.27 -0.75 4.49 4.14 1a5uB1 SER 1036 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 1a5uB1 SER 1036 HB3 0.07 0.13 -0.05 -0.04 3.93 4.04 1a5uB1 ALA 1037 H -0.15 -0.06 -0.48 -0.55 8.40 7.16 1a5uB1 ALA 1037 HA -0.02 0.08 0.32 -0.75 4.34 3.96 1a5uB1 ALA 1037 HB3 -0.14 0.04 -0.08 -0.04 1.41 1.19 1a5uB1 HIS 1038 H -0.41 0.43 -0.23 -0.55 8.41 7.66 1a5uB1 HIS 1038 HA -0.25 0.08 0.43 -0.75 4.63 4.14 1a5uB1 HIS 1038 HB2 -0.15 0.02 0.15 -0.04 3.26 3.24 1a5uB1 HIS 1038 HB3 -0.23 0.07 0.03 -0.04 3.20 3.02 1a5uB1 HIS 1038 HD2 -1.33 0.02 -0.07 -0.04 6.97 5.55 1a5uB1 HIS 1038 HE1 -0.11 -0.00 -0.15 -0.04 7.75 7.45 1a5uB1 GLN 1039 H 0.04 0.43 -0.21 -0.55 8.47 8.18 1a5uB1 GLN 1039 HA 0.08 0.09 0.33 -0.75 4.36 4.11 1a5uB1 GLN 1039 HB2 0.06 0.00 0.01 -0.04 2.15 2.18 1a5uB1 GLN 1039 HB3 0.11 0.02 -0.18 -0.04 2.02 1.92 1a5uB1 GLN 1039 HG2 0.04 -0.17 -0.16 -0.04 2.40 2.07 1a5uB1 GLN 1039 HG3 0.10 -0.10 -0.17 -0.04 2.39 2.18 1a5uB1 GLN 1039 HE21 0.06 0.14 -0.12 -0.04 6.97 7.01 1a5uB1 GLN 1039 HE22 0.06 -0.01 -0.08 -0.04 7.69 7.63 1a5uB1 VAL 1040 H 0.07 0.25 -0.39 -0.55 8.24 7.63 1a5uB1 VAL 1040 HA 0.18 0.03 0.42 -0.75 4.13 3.99 1a5uB1 VAL 1040 HB 0.08 0.10 0.05 -0.04 2.12 2.31 1a5uB1 VAL 1040 HG13 0.09 0.01 -0.24 -0.04 0.97 0.80 1a5uB1 VAL 1040 HG23 0.07 0.02 -0.06 -0.04 0.95 0.95 1a5uB1 ALA 1041 H 0.09 0.47 -0.03 -0.55 8.40 8.38 1a5uB1 ALA 1041 HA 0.12 0.08 0.36 -0.75 4.34 4.15 1a5uB1 ALA 1041 HB3 0.16 0.02 0.08 -0.04 1.41 1.62 1a5uB1 ARG 1042 H 0.05 0.37 -0.43 -0.55 8.46 7.89 1a5uB1 ARG 1042 HA -0.06 0.04 0.34 -0.75 4.34 3.91 1a5uB1 ARG 1042 HB2 -0.08 -0.02 0.09 -0.04 1.90 1.84 1a5uB1 ARG 1042 HB3 -0.07 0.11 0.08 -0.04 1.80 1.87 1a5uB1 ARG 1042 HG2 -1.10 0.03 -0.49 -0.04 1.67 0.06 1a5uB1 ARG 1042 HG3 -0.46 0.05 -0.04 -0.04 1.67 1.18 1a5uB1 ARG 1042 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.04 1a5uB1 ARG 1042 HD3 -0.30 -0.08 -0.04 -0.04 3.22 2.76 1a5uB1 TYR 1043 H 0.09 0.49 -0.37 -0.55 8.29 7.95 1a5uB1 TYR 1043 HA -0.03 0.10 0.72 -0.75 4.56 4.60 1a5uB1 TYR 1043 HB2 0.07 0.05 0.01 -0.04 3.06 3.16 1a5uB1 TYR 1043 HB3 0.08 -0.11 0.09 -0.04 2.98 3.01 1a5uB1 TYR 1043 HD2 -0.22 0.10 0.00 -0.04 7.15 6.98 1a5uB1 TYR 1043 HE2 -0.13 -0.09 -0.15 -0.04 6.85 6.44 1a5uB1 ARG 1044 H 0.10 0.35 -0.60 -0.55 8.46 7.76 1a5uB1 ARG 1044 HA 0.14 0.20 0.31 -0.75 4.34 4.23 1a5uB1 ARG 1044 HB2 0.17 -0.02 -0.29 -0.04 1.90 1.72 1a5uB1 ARG 1044 HB3 0.12 -0.04 0.10 -0.04 1.80 1.94 1a5uB1 ARG 1044 HG2 0.02 0.16 -0.17 -0.04 1.67 1.65 1a5uB1 ARG 1044 HG3 0.01 -0.12 -0.10 -0.04 1.67 1.43 1a5uB1 ARG 1044 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 1a5uB1 ARG 1044 HD3 0.07 0.15 0.02 -0.04 3.22 3.41 1a5uB1 PRO 1045 HA 0.07 0.01 0.32 -0.51 4.44 4.34 1a5uB1 PRO 1045 HB2 0.07 -0.07 -0.06 -0.04 2.28 2.18 1a5uB1 PRO 1045 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.90 1a5uB1 PRO 1045 HG2 0.12 0.22 -0.19 -0.04 2.03 2.14 1a5uB1 PRO 1045 HG3 0.09 -0.09 -0.17 -0.04 2.03 1.82 1a5uB1 PRO 1045 HD2 0.14 0.16 0.05 -0.04 3.68 3.99 1a5uB1 PRO 1045 HD3 0.14 0.17 -0.12 -0.04 3.65 3.80 1a5uB1 ARG 1046 H 0.21 -0.03 0.14 -0.55 8.46 8.23 1a5uB1 ARG 1046 HA 0.27 0.22 0.72 -0.75 4.34 4.79 1a5uB1 ARG 1046 HB2 -0.58 0.06 0.10 -0.04 1.90 1.44 1a5uB1 ARG 1046 HB3 -0.02 -0.09 0.12 -0.04 1.80 1.77 1a5uB1 ARG 1046 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 1a5uB1 ARG 1046 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1a5uB1 ARG 1046 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 1a5uB1 ARG 1046 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1a5uB1 ALA 1047 H 0.08 -0.15 0.01 -0.55 8.40 7.79 1a5uB1 ALA 1047 HA -0.01 0.16 0.46 -0.75 4.34 4.19 1a5uB1 ALA 1047 HB3 0.03 0.04 -0.23 -0.04 1.41 1.20 1a5uB1 PRO 1048 HA -0.02 0.15 0.43 -0.51 4.44 4.48 1a5uB1 PRO 1048 HB2 -0.72 -0.04 -0.14 -0.04 2.28 1.35 1a5uB1 PRO 1048 HB3 -1.21 0.03 0.00 -0.04 2.02 0.80 1a5uB1 PRO 1048 HG2 -0.24 -0.02 0.20 -0.04 2.03 1.94 1a5uB1 PRO 1048 HG3 -0.79 -0.02 0.12 -0.04 2.03 1.30 1a5uB1 PRO 1048 HD2 -0.08 0.28 0.20 -0.04 3.68 4.03 1a5uB1 PRO 1048 HD3 -0.20 0.15 0.20 -0.04 3.65 3.76 1a5uB1 ILE 1049 H 0.26 0.83 0.30 -0.55 8.25 9.09 1a5uB1 ILE 1049 HA 0.09 0.13 0.92 -0.75 4.18 4.57 1a5uB1 ILE 1049 HB 0.19 0.09 0.02 -0.04 1.89 2.15 1a5uB1 ILE 1049 HG12 0.09 -0.10 -0.15 -0.04 1.49 1.30 1a5uB1 ILE 1049 HG13 0.13 0.14 -0.14 -0.04 1.21 1.30 1a5uB1 ILE 1049 HG23 0.09 -0.05 -0.21 -0.04 0.93 0.72 1a5uB1 ILE 1049 HD13 0.12 0.02 -0.16 -0.04 0.88 0.81 1a5uB1 ILE 1050 H 0.10 0.45 0.22 -0.55 8.25 8.47 1a5uB1 ILE 1050 HA 0.21 0.27 0.93 -0.75 4.18 4.84 1a5uB1 ILE 1050 HB 0.13 -0.13 0.13 -0.04 1.89 1.99 1a5uB1 ILE 1050 HG12 0.15 0.09 -0.06 -0.04 1.49 1.63 1a5uB1 ILE 1050 HG13 0.12 0.01 -0.09 -0.04 1.21 1.21 1a5uB1 ILE 1050 HG23 0.11 0.00 -0.10 -0.04 0.93 0.90 1a5uB1 ILE 1050 HD13 0.14 -0.02 -0.00 -0.04 0.88 0.95 1a5uB1 ALA 1051 H 0.12 0.63 0.15 -0.55 8.40 8.76 1a5uB1 ALA 1051 HA 0.04 0.26 1.18 -0.75 4.34 5.07 1a5uB1 ALA 1051 HB3 0.02 -0.03 -0.08 -0.04 1.41 1.27 1a5uB1 VAL 1052 H 0.02 0.31 0.23 -0.55 8.24 8.26 1a5uB1 VAL 1052 HA 0.02 0.41 0.97 -0.75 4.13 4.77 1a5uB1 VAL 1052 HB -0.01 -0.12 0.11 -0.04 2.12 2.06 1a5uB1 VAL 1052 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 1a5uB1 VAL 1052 HG23 0.02 0.06 -0.08 -0.04 0.95 0.91 1a5uB1 THR 1053 H -0.00 0.71 0.45 -0.55 8.28 8.89 1a5uB1 THR 1053 HA 0.01 0.14 0.93 -0.75 4.39 4.71 1a5uB1 THR 1053 HB -0.00 0.04 -0.20 -0.04 4.32 4.12 1a5uB1 THR 1053 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 1a5uB1 ARG 1054 H 0.03 0.13 0.25 -0.55 8.46 8.32 1a5uB1 ARG 1054 HA 0.01 0.32 1.10 -0.75 4.34 5.01 1a5uB1 ARG 1054 HB2 0.05 -0.08 0.10 -0.04 1.90 1.93 1a5uB1 ARG 1054 HB3 0.06 0.11 0.22 -0.04 1.80 2.14 1a5uB1 ARG 1054 HG2 0.01 0.10 0.01 -0.04 1.67 1.75 1a5uB1 ARG 1054 HG3 0.02 -0.12 -0.04 -0.04 1.67 1.49 1a5uB1 ARG 1054 HD2 0.03 -0.10 -0.03 -0.04 3.22 3.09 1a5uB1 ARG 1054 HD3 0.04 -0.02 0.01 -0.04 3.22 3.22 1a5uB1 ASN 1055 H 0.05 0.04 0.02 -0.55 8.53 8.09 1a5uB1 ASN 1055 HA 0.17 0.14 0.87 -0.75 4.76 5.19 1a5uB1 ASN 1055 HB2 0.06 0.00 0.12 -0.04 2.88 3.03 1a5uB1 ASN 1055 HB3 0.06 0.17 0.29 -0.04 2.79 3.26 1a5uB1 ASN 1055 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 1a5uB1 ASN 1055 HD22 0.05 0.03 0.06 -0.04 7.74 7.83 1a5uB1 HIS 1056 H 0.49 0.34 0.17 -0.55 8.41 8.87 1a5uB1 HIS 1056 HA 0.05 0.11 0.31 -0.75 4.63 4.34 1a5uB1 HIS 1056 HB2 0.03 -0.04 0.06 -0.04 3.26 3.27 1a5uB1 HIS 1056 HB3 0.04 0.07 -0.03 -0.04 3.20 3.24 1a5uB1 HIS 1056 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 1a5uB1 HIS 1056 HE1 -0.02 0.05 0.05 -0.04 7.75 7.79 1a5uB1 GLN 1057 H 0.13 0.08 -0.17 -0.55 8.47 7.96 1a5uB1 GLN 1057 HA 0.09 0.19 0.68 -0.75 4.36 4.57 1a5uB1 GLN 1057 HB2 0.05 0.07 0.06 -0.04 2.15 2.29 1a5uB1 GLN 1057 HB3 0.06 -0.06 0.07 -0.04 2.02 2.04 1a5uB1 GLN 1057 HG2 0.07 0.01 -0.34 -0.04 2.40 2.09 1a5uB1 GLN 1057 HG3 0.06 0.02 0.06 -0.04 2.39 2.49 1a5uB1 GLN 1057 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1a5uB1 GLN 1057 HE22 0.05 -0.08 -0.06 -0.04 7.69 7.56 1a5uB1 THR 1058 H 0.08 0.04 -0.32 -0.55 8.28 7.53 1a5uB1 THR 1058 HA 0.08 0.13 0.35 -0.75 4.39 4.20 1a5uB1 THR 1058 HB 0.05 0.03 0.15 -0.04 4.32 4.50 1a5uB1 THR 1058 HG23 -0.00 -0.03 -0.50 -0.04 1.22 0.66 1a5uB1 ALA 1059 H 0.05 0.33 -0.25 -0.55 8.40 7.98 1a5uB1 ALA 1059 HA -0.02 0.04 0.27 -0.75 4.34 3.88 1a5uB1 ALA 1059 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 1a5uB1 ARG 1060 H 0.07 0.54 -0.09 -0.55 8.46 8.42 1a5uB1 ARG 1060 HA 0.05 0.07 0.17 -0.75 4.34 3.88 1a5uB1 ARG 1060 HB2 0.09 0.06 0.12 -0.04 1.90 2.13 1a5uB1 ARG 1060 HB3 0.10 -0.13 -0.10 -0.04 1.80 1.63 1a5uB1 ARG 1060 HG2 0.12 -0.04 -0.27 -0.04 1.67 1.44 1a5uB1 ARG 1060 HG3 0.12 0.04 0.04 -0.04 1.67 1.83 1a5uB1 ARG 1060 HD2 0.09 0.04 0.05 -0.04 3.22 3.36 1a5uB1 ARG 1060 HD3 0.12 -0.03 0.01 -0.04 3.22 3.27 1a5uB1 GLN 1061 H 0.08 0.49 -0.49 -0.55 8.47 8.00 1a5uB1 GLN 1061 HA 0.13 -0.01 0.55 -0.75 4.36 4.28 1a5uB1 GLN 1061 HB2 0.14 0.06 0.08 -0.04 2.15 2.39 1a5uB1 GLN 1061 HB3 0.17 -0.07 0.08 -0.04 2.02 2.16 1a5uB1 GLN 1061 HG2 0.09 -0.10 0.05 -0.04 2.40 2.40 1a5uB1 GLN 1061 HG3 0.09 0.27 0.12 -0.04 2.39 2.83 1a5uB1 GLN 1061 HE21 0.05 0.42 0.24 -0.04 6.97 7.64 1a5uB1 GLN 1061 HE22 0.05 0.03 0.28 -0.04 7.69 8.00 1a5uB1 ALA 1062 H 0.04 0.51 -0.39 -0.55 8.40 8.02 1a5uB1 ALA 1062 HA 0.27 -0.04 0.29 -0.75 4.34 4.11 1a5uB1 ALA 1062 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 1a5uB1 HIS 1063 H 0.04 0.25 -0.54 -0.55 8.41 7.62 1a5uB1 HIS 1063 HA 0.01 0.23 0.30 -0.75 4.63 4.42 1a5uB1 HIS 1063 HB2 0.04 0.08 -0.01 -0.04 3.26 3.33 1a5uB1 HIS 1063 HB3 0.01 -0.15 -0.07 -0.04 3.20 2.94 1a5uB1 HIS 1063 HD2 0.01 -0.11 0.01 -0.04 6.97 6.85 1a5uB1 HIS 1063 HE1 -0.10 0.02 0.06 -0.04 7.75 7.69 1a5uB1 LEU 1064 H 0.19 0.49 -0.56 -0.55 8.37 7.94 1a5uB1 LEU 1064 HA -0.05 -0.09 0.27 -0.75 4.35 3.73 1a5uB1 LEU 1064 HB2 0.06 0.44 0.08 -0.04 1.64 2.19 1a5uB1 LEU 1064 HB3 -0.69 -0.00 -0.15 -0.04 1.64 0.76 1a5uB1 LEU 1064 HG -0.18 -0.01 -0.09 -0.04 1.64 1.33 1a5uB1 LEU 1064 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.63 1a5uB1 LEU 1064 HD23 0.10 -0.03 -0.11 -0.04 0.89 0.81 1a5uB1 TYR 1065 H 0.28 0.66 -0.34 -0.55 8.29 8.34 1a5uB1 TYR 1065 HA 0.02 0.05 0.98 -0.75 4.56 4.85 1a5uB1 TYR 1065 HB2 0.13 0.10 0.09 -0.04 3.06 3.33 1a5uB1 TYR 1065 HB3 0.09 -0.00 0.02 -0.04 2.98 3.04 1a5uB1 TYR 1065 HD2 0.04 0.10 -0.03 -0.04 7.15 7.22 1a5uB1 TYR 1065 HE2 -0.19 0.06 -0.04 -0.04 6.85 6.64 1a5uB1 ARG 1066 H 0.10 0.08 0.14 -0.55 8.46 8.23 1a5uB1 ARG 1066 HA 0.07 0.22 0.56 -0.75 4.34 4.43 1a5uB1 ARG 1066 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 1a5uB1 ARG 1066 HB3 0.08 0.04 0.06 -0.04 1.80 1.94 1a5uB1 ARG 1066 HG2 0.08 0.05 -0.16 -0.04 1.67 1.60 1a5uB1 ARG 1066 HG3 0.09 -0.01 -0.17 -0.04 1.67 1.54 1a5uB1 ARG 1066 HD2 0.04 -0.07 -0.16 -0.04 3.22 2.99 1a5uB1 ARG 1066 HD3 0.03 0.06 -0.10 -0.04 3.22 3.17 1a5uB1 GLY 1067 H 0.08 0.65 0.28 -0.55 8.43 8.89 1a5uB1 GLY 1067 HA2 0.36 -0.05 0.35 -0.51 4.01 4.15 1a5uB1 GLY 1067 HA3 0.21 0.14 0.47 -0.51 4.01 4.33 1a5uB1 ILE 1068 H 0.11 0.39 -0.50 -0.55 8.25 7.69 1a5uB1 ILE 1068 HA 0.23 0.20 0.95 -0.75 4.18 4.80 1a5uB1 ILE 1068 HB 0.11 0.17 0.01 -0.04 1.89 2.13 1a5uB1 ILE 1068 HG12 0.09 -0.07 -0.14 -0.04 1.49 1.33 1a5uB1 ILE 1068 HG13 0.16 0.13 -0.28 -0.04 1.21 1.18 1a5uB1 ILE 1068 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.70 1a5uB1 ILE 1068 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1a5uB1 PHE 1069 H 0.41 0.84 0.37 -0.55 8.34 9.41 1a5uB1 PHE 1069 HA 0.08 0.23 0.84 -0.75 4.62 5.01 1a5uB1 PHE 1069 HB2 0.13 -0.08 0.11 -0.04 3.15 3.27 1a5uB1 PHE 1069 HB3 0.16 0.00 0.01 -0.04 3.06 3.19 1a5uB1 PHE 1069 HD2 0.15 0.15 -0.13 -0.04 7.28 7.41 1a5uB1 PHE 1069 HE2 0.01 -0.06 -0.10 -0.04 7.38 7.19 1a5uB1 PHE 1069 HZ -0.07 -0.02 -0.62 -0.04 7.32 6.57 1a5uB1 PRO 1070 HA 0.02 0.12 0.55 -0.51 4.44 4.62 1a5uB1 PRO 1070 HB2 -0.04 -0.10 -0.18 -0.04 2.28 1.91 1a5uB1 PRO 1070 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 1a5uB1 PRO 1070 HG2 -0.25 0.04 0.06 -0.04 2.03 1.84 1a5uB1 PRO 1070 HG3 -0.60 0.12 0.01 -0.04 2.03 1.52 1a5uB1 PRO 1070 HD2 -0.09 0.14 0.22 -0.04 3.68 3.90 1a5uB1 PRO 1070 HD3 -0.22 0.29 -0.09 -0.04 3.65 3.59 1a5uB1 VAL 1071 H 0.03 0.58 0.36 -0.55 8.24 8.66 1a5uB1 VAL 1071 HA 0.07 0.26 0.96 -0.75 4.13 4.67 1a5uB1 VAL 1071 HB 0.04 -0.16 0.01 -0.04 2.12 1.97 1a5uB1 VAL 1071 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 1a5uB1 VAL 1071 HG23 0.08 0.08 -0.23 -0.04 0.95 0.84 1a5uB1 VAL 1072 H 0.06 0.30 0.10 -0.55 8.24 8.15 1a5uB1 VAL 1072 HA -0.06 0.19 0.71 -0.75 4.13 4.21 1a5uB1 VAL 1072 HB -0.06 0.07 0.12 -0.04 2.12 2.21 1a5uB1 VAL 1072 HG13 -0.41 -0.03 -0.28 -0.04 0.97 0.22 1a5uB1 VAL 1072 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.74 1a5uB1 CYS 1073 H -0.04 0.62 0.30 -0.55 8.50 8.83 1a5uB1 CYS 1073 HA -0.03 0.11 0.75 -0.75 4.58 4.66 1a5uB1 CYS 1073 HB2 -0.02 0.01 0.01 -0.04 2.97 2.93 1a5uB1 CYS 1073 HB3 -0.01 -0.04 0.05 -0.04 2.97 2.92 1a5uB1 LYS 1074 H -0.04 0.23 0.12 -0.55 8.42 8.18 1a5uB1 LYS 1074 HA 0.00 0.18 0.75 -0.75 4.32 4.50 1a5uB1 LYS 1074 HB2 -0.05 0.03 0.10 -0.04 1.87 1.91 1a5uB1 LYS 1074 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.87 1a5uB1 LYS 1074 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.39 1a5uB1 LYS 1074 HG3 -0.13 -0.00 -0.21 -0.04 1.46 1.07 1a5uB1 LYS 1074 HD2 -0.13 0.04 0.02 -0.04 1.69 1.59 1a5uB1 LYS 1074 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.51 1a5uB1 LYS 1074 HE2 -0.27 -0.06 -0.04 -0.04 2.99 2.59 1a5uB1 LYS 1074 HE3 -0.38 0.03 -0.05 -0.04 2.99 2.54 1a5uB1 ASP 1075 H -0.01 0.01 -0.30 -0.55 8.40 7.55 1a5uB1 ASP 1075 HA -0.00 0.22 0.92 -0.75 4.63 5.01 1a5uB1 ASP 1075 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.62 1a5uB1 ASP 1075 HB3 -0.01 0.07 0.07 -0.04 2.70 2.79 1a5uB1 PRO 1076 HA 0.01 0.12 0.54 -0.51 4.44 4.60 1a5uB1 PRO 1076 HB2 0.01 0.08 -0.02 -0.04 2.28 2.30 1a5uB1 PRO 1076 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1a5uB1 PRO 1076 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1a5uB1 PRO 1076 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 1a5uB1 PRO 1076 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1a5uB1 PRO 1076 HD3 0.00 0.27 0.16 -0.04 3.65 4.05 1a5uB1 VAL 1077 H 0.02 0.09 0.13 -0.55 8.24 7.93 1a5uB1 VAL 1077 HA 0.02 0.11 0.66 -0.75 4.13 4.16 1a5uB1 VAL 1077 HB 0.04 -0.01 0.06 -0.04 2.12 2.16 1a5uB1 VAL 1077 HG13 0.08 0.09 -0.01 -0.04 0.97 1.09 1a5uB1 VAL 1077 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 1a5uB1 GLN 1078 H 0.01 0.07 0.15 -0.55 8.47 8.16 1a5uB1 GLN 1078 HA 0.00 0.18 0.63 -0.75 4.36 4.42 1a5uB1 GLN 1078 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 1a5uB1 GLN 1078 HB3 -0.01 -0.17 0.16 -0.04 2.02 1.96 1a5uB1 GLN 1078 HG2 -0.03 0.03 -0.02 -0.04 2.40 2.34 1a5uB1 GLN 1078 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.32 1a5uB1 GLN 1078 HE21 -0.01 0.14 -0.24 -0.04 6.97 6.82 1a5uB1 GLN 1078 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 1a5uB1 GLU 1079 H 0.01 0.14 0.15 -0.55 8.60 8.35 1a5uB1 GLU 1079 HA 0.03 0.20 0.58 -0.75 4.29 4.34 1a5uB1 GLU 1079 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1a5uB1 GLU 1079 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1a5uB1 GLU 1079 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 1a5uB1 GLU 1079 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1a5uB1 ALA 1080 H 0.01 0.06 -0.11 -0.55 8.40 7.81 1a5uB1 ALA 1080 HA 0.05 0.31 1.12 -0.75 4.34 5.06 1a5uB1 ALA 1080 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1a5uB1 TRP 1081 H 0.21 0.27 0.13 -0.55 7.97 8.04 1a5uB1 TRP 1081 HA -0.07 0.14 0.39 -0.75 4.62 4.32 1a5uB1 TRP 1081 HB2 -0.11 0.08 0.17 -0.04 3.23 3.32 1a5uB1 TRP 1081 HB3 -0.15 -0.11 0.23 -0.04 3.23 3.15 1a5uB1 TRP 1081 HD1 -0.37 -0.01 0.07 -0.04 7.22 6.87 1a5uB1 TRP 1081 HE1 -0.28 0.56 -0.21 -0.04 10.20 10.22 1a5uB1 TRP 1081 HE3 -0.06 0.00 0.03 -0.04 7.59 7.51 1a5uB1 TRP 1081 HZ2 -0.07 0.09 -0.15 -0.04 7.44 7.27 1a5uB1 TRP 1081 HZ3 -0.04 0.03 -0.01 -0.04 7.13 7.07 1a5uB1 TRP 1081 HH2 -0.04 -0.03 -0.04 -0.04 7.19 7.04 1a5uB1 ALA 1082 H 0.09 0.12 -0.03 -0.55 8.40 8.04 1a5uB1 ALA 1082 HA -0.37 0.14 0.28 -0.75 4.34 3.64 1a5uB1 ALA 1082 HB3 -0.08 0.00 0.00 -0.04 1.41 1.30 1a5uB1 GLU 1083 H -0.08 -0.03 -0.50 -0.55 8.60 7.44 1a5uB1 GLU 1083 HA -0.10 0.12 0.56 -0.75 4.29 4.11 1a5uB1 GLU 1083 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 1a5uB1 GLU 1083 HB3 -0.05 0.06 0.05 -0.04 1.99 2.01 1a5uB1 GLU 1083 HG2 -0.04 0.09 -0.02 -0.04 2.34 2.32 1a5uB1 GLU 1083 HG3 -0.05 -0.15 -0.03 -0.04 2.34 2.07 1a5uB1 ASP 1084 H -0.11 0.65 -0.01 -0.55 8.40 8.39 1a5uB1 ASP 1084 HA -0.10 -0.02 0.35 -0.75 4.63 4.10 1a5uB1 ASP 1084 HB2 -0.04 0.02 0.17 -0.04 2.71 2.82 1a5uB1 ASP 1084 HB3 -0.24 0.10 0.21 -0.04 2.70 2.72 1a5uB1 VAL 1085 H -0.61 0.73 -0.07 -0.55 8.24 7.74 1a5uB1 VAL 1085 HA -0.43 -0.02 0.39 -0.75 4.13 3.31 1a5uB1 VAL 1085 HB -0.64 0.07 0.04 -0.04 2.12 1.55 1a5uB1 VAL 1085 HG13 -0.27 0.01 -0.22 -0.04 0.97 0.44 1a5uB1 VAL 1085 HG23 -1.39 0.00 -0.05 -0.04 0.95 -0.52 1a5uB1 ASP 1086 H -0.24 0.56 -0.09 -0.55 8.40 8.09 1a5uB1 ASP 1086 HA -0.12 -0.01 0.32 -0.75 4.63 4.07 1a5uB1 ASP 1086 HB2 -0.12 0.12 0.23 -0.04 2.71 2.90 1a5uB1 ASP 1086 HB3 -0.08 -0.03 -0.00 -0.04 2.70 2.55 1a5uB1 LEU 1087 H -0.12 0.64 -0.17 -0.55 8.37 8.17 1a5uB1 LEU 1087 HA -0.05 -0.00 0.37 -0.75 4.35 3.91 1a5uB1 LEU 1087 HB2 -0.06 -0.06 0.04 -0.04 1.64 1.52 1a5uB1 LEU 1087 HB3 -0.09 0.25 0.20 -0.04 1.64 1.96 1a5uB1 LEU 1087 HG -0.04 -0.04 -0.12 -0.04 1.64 1.41 1a5uB1 LEU 1087 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1a5uB1 LEU 1087 HD23 -0.05 0.02 -0.29 -0.04 0.89 0.53 1a5uB1 ARG 1088 H -0.11 0.60 0.04 -0.55 8.46 8.44 1a5uB1 ARG 1088 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 1a5uB1 ARG 1088 HB2 -0.13 0.12 0.18 -0.04 1.90 2.03 1a5uB1 ARG 1088 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.66 1a5uB1 ARG 1088 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.55 1a5uB1 ARG 1088 HG3 -0.08 0.08 0.05 -0.04 1.67 1.67 1a5uB1 ARG 1088 HD2 -0.05 0.00 -0.07 -0.04 3.22 3.06 1a5uB1 ARG 1088 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.04 1a5uB1 VAL 1089 H -0.09 0.69 -0.24 -0.55 8.24 8.04 1a5uB1 VAL 1089 HA -0.02 -0.02 0.24 -0.75 4.13 3.57 1a5uB1 VAL 1089 HB -0.07 0.13 0.13 -0.04 2.12 2.27 1a5uB1 VAL 1089 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.58 1a5uB1 VAL 1089 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1a5uB1 ASN 1090 H -0.04 0.59 -0.08 -0.55 8.53 8.46 1a5uB1 ASN 1090 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 1a5uB1 ASN 1090 HB2 -0.03 0.11 0.23 -0.04 2.88 3.15 1a5uB1 ASN 1090 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.66 1a5uB1 ASN 1090 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.91 1a5uB1 ASN 1090 HD22 -0.04 0.19 0.04 -0.04 7.74 7.89 1a5uB1 LEU 1091 H -0.02 0.60 -0.19 -0.55 8.37 8.22 1a5uB1 LEU 1091 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 1a5uB1 LEU 1091 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.58 1a5uB1 LEU 1091 HB3 -0.01 0.28 0.20 -0.04 1.64 2.07 1a5uB1 LEU 1091 HG 0.01 0.03 -0.28 -0.04 1.64 1.37 1a5uB1 LEU 1091 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1a5uB1 LEU 1091 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1a5uB1 ALA 1092 H 0.02 0.50 -0.09 -0.55 8.40 8.28 1a5uB1 ALA 1092 HA 0.05 0.03 0.36 -0.75 4.34 4.03 1a5uB1 ALA 1092 HB3 0.07 0.04 0.03 -0.04 1.41 1.52 1a5uB1 MET 1093 H 0.05 0.30 -0.65 -0.55 8.47 7.62 1a5uB1 MET 1093 HA 0.28 0.02 0.46 -0.75 4.52 4.52 1a5uB1 MET 1093 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 1a5uB1 MET 1093 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 1a5uB1 MET 1093 HG2 -0.03 -0.07 -0.02 -0.04 2.63 2.47 1a5uB1 MET 1093 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 1a5uB1 MET 1093 HE3 -0.40 -0.01 -0.26 -0.04 2.10 1.40 1a5uB1 ASN 1094 H 0.04 0.59 0.01 -0.55 8.53 8.62 1a5uB1 ASN 1094 HA 0.03 -0.02 0.32 -0.75 4.76 4.34 1a5uB1 ASN 1094 HB2 0.00 0.09 0.07 -0.04 2.88 3.00 1a5uB1 ASN 1094 HB3 0.00 -0.07 0.10 -0.04 2.79 2.78 1a5uB1 ASN 1094 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1a5uB1 ASN 1094 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1a5uB1 VAL 1095 H 0.00 0.36 -0.46 -0.55 8.24 7.59 1a5uB1 VAL 1095 HA -0.10 0.12 0.63 -0.75 4.13 4.03 1a5uB1 VAL 1095 HB -0.03 -0.01 0.18 -0.04 2.12 2.21 1a5uB1 VAL 1095 HG13 -0.10 0.05 -0.08 -0.04 0.97 0.80 1a5uB1 VAL 1095 HG23 0.00 0.13 0.02 -0.04 0.95 1.06 1a5uB1 GLY 1096 H -0.16 0.53 0.06 -0.55 8.43 8.32 1a5uB1 GLY 1096 HA2 -1.11 0.05 0.33 -0.51 4.01 2.76 1a5uB1 GLY 1096 HA3 -1.17 0.10 0.27 -0.51 4.01 2.71 1a5uB1 LYS 1097 H -0.15 0.27 -0.73 -0.55 8.42 7.26 1a5uB1 LYS 1097 HA -0.08 0.23 0.54 -0.75 4.32 4.26 1a5uB1 LYS 1097 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 1a5uB1 LYS 1097 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.63 1a5uB1 LYS 1097 HG2 0.13 -0.03 -0.00 -0.04 1.46 1.52 1a5uB1 LYS 1097 HG3 0.32 0.03 -0.13 -0.04 1.46 1.63 1a5uB1 LYS 1097 HD2 0.06 0.03 -0.11 -0.04 1.69 1.63 1a5uB1 LYS 1097 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 1a5uB1 LYS 1097 HE2 0.07 -0.16 -0.16 -0.04 2.99 2.70 1a5uB1 LYS 1097 HE3 0.10 0.06 -0.15 -0.04 2.99 2.96 1a5uB1 ALA 1098 H -0.13 0.43 -0.08 -0.55 8.40 8.07 1a5uB1 ALA 1098 HA -0.08 -0.06 0.46 -0.75 4.34 3.91 1a5uB1 ALA 1098 HB3 -0.09 0.00 0.18 -0.04 1.41 1.46 1a5uB1 ARG 1099 H -0.45 0.61 -0.26 -0.55 8.46 7.81 1a5uB1 ARG 1099 HA -0.25 0.08 0.45 -0.75 4.34 3.87 1a5uB1 ARG 1099 HB2 -1.10 0.04 -0.08 -0.04 1.90 0.72 1a5uB1 ARG 1099 HB3 -2.13 -0.07 -0.14 -0.04 1.80 -0.58 1a5uB1 ARG 1099 HG2 -0.35 -0.02 -0.09 -0.04 1.67 1.17 1a5uB1 ARG 1099 HG3 -0.11 -0.01 -0.02 -0.04 1.67 1.49 1a5uB1 ARG 1099 HD2 -0.20 -0.02 -0.23 -0.04 3.22 2.73 1a5uB1 ARG 1099 HD3 -0.15 0.05 -0.10 -0.04 3.22 2.98 1a5uB1 GLY 1100 H -0.35 0.32 -0.19 -0.55 8.43 7.66 1a5uB1 GLY 1100 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 1a5uB1 GLY 1100 HA3 -0.02 0.12 0.72 -0.51 4.01 4.32 1a5uB1 PHE 1101 H -0.45 0.63 0.24 -0.55 8.34 8.20 1a5uB1 PHE 1101 HA -0.15 0.03 0.59 -0.75 4.62 4.33 1a5uB1 PHE 1101 HB2 -0.90 -0.08 0.05 -0.04 3.15 2.17 1a5uB1 PHE 1101 HB3 -0.30 0.09 0.12 -0.04 3.06 2.93 1a5uB1 PHE 1101 HD2 -0.29 -0.02 -0.26 -0.04 7.28 6.67 1a5uB1 PHE 1101 HE2 -0.20 0.05 -0.14 -0.04 7.38 7.05 1a5uB1 PHE 1101 HZ 0.03 0.06 -0.08 -0.04 7.32 7.29 1a5uB1 PHE 1102 H -0.21 0.36 -0.01 -0.55 8.34 7.92 1a5uB1 PHE 1102 HA 0.05 0.11 0.36 -0.75 4.62 4.38 1a5uB1 PHE 1102 HB2 0.03 -0.09 0.12 -0.04 3.15 3.16 1a5uB1 PHE 1102 HB3 0.05 0.22 0.09 -0.04 3.06 3.38 1a5uB1 PHE 1102 HD2 0.03 0.08 -0.51 -0.04 7.28 6.83 1a5uB1 PHE 1102 HE2 0.02 0.09 -0.14 -0.04 7.38 7.31 1a5uB1 PHE 1102 HZ 0.01 0.09 -0.10 -0.04 7.32 7.28 1a5uB1 LYS 1103 H 0.22 0.24 0.16 -0.55 8.42 8.48 1a5uB1 LYS 1103 HA 0.16 0.18 0.80 -0.75 4.32 4.70 1a5uB1 LYS 1103 HB2 0.06 0.05 0.05 -0.04 1.87 1.98 1a5uB1 LYS 1103 HB3 0.07 0.07 0.01 -0.04 1.79 1.91 1a5uB1 LYS 1103 HG2 0.09 -0.00 -0.16 -0.04 1.46 1.35 1a5uB1 LYS 1103 HG3 0.07 -0.01 -0.05 -0.04 1.46 1.43 1a5uB1 LYS 1103 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1a5uB1 LYS 1103 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1a5uB1 LYS 1103 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1a5uB1 LYS 1103 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 1a5uB1 LYS 1104 H 0.06 0.15 0.08 -0.55 8.42 8.16 1a5uB1 LYS 1104 HA -0.01 -0.07 0.15 -0.75 4.32 3.63 1a5uB1 LYS 1104 HB2 0.01 0.07 0.00 -0.04 1.87 1.90 1a5uB1 LYS 1104 HB3 0.00 -0.38 -0.03 -0.04 1.79 1.35 1a5uB1 LYS 1104 HG2 0.04 -0.05 0.13 -0.04 1.46 1.54 1a5uB1 LYS 1104 HG3 0.03 0.01 0.11 -0.04 1.46 1.56 1a5uB1 LYS 1104 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1a5uB1 LYS 1104 HD3 0.02 0.16 -0.00 -0.04 1.68 1.82 1a5uB1 LYS 1104 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1a5uB1 LYS 1104 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1a5uB1 GLY 1105 H -0.04 0.41 0.34 -0.55 8.43 8.59 1a5uB1 GLY 1105 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 1a5uB1 GLY 1105 HA3 -0.01 0.18 0.87 -0.51 4.01 4.55 1a5uB1 ASP 1106 H -0.04 0.45 -0.02 -0.55 8.40 8.25 1a5uB1 ASP 1106 HA -0.02 0.12 0.65 -0.75 4.63 4.64 1a5uB1 ASP 1106 HB2 -0.08 -0.02 0.15 -0.04 2.71 2.72 1a5uB1 ASP 1106 HB3 0.00 0.08 0.22 -0.04 2.70 2.97 1a5uB1 VAL 1107 H -0.04 0.21 0.30 -0.55 8.24 8.16 1a5uB1 VAL 1107 HA -0.08 0.34 0.97 -0.75 4.13 4.61 1a5uB1 VAL 1107 HB -0.03 0.02 0.11 -0.04 2.12 2.18 1a5uB1 VAL 1107 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1a5uB1 VAL 1107 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.83 1a5uB1 VAL 1108 H -0.08 0.59 0.42 -0.55 8.24 8.62 1a5uB1 VAL 1108 HA -0.05 0.12 0.83 -0.75 4.13 4.27 1a5uB1 VAL 1108 HB -0.19 -0.02 -0.18 -0.04 2.12 1.70 1a5uB1 VAL 1108 HG13 -0.04 -0.02 -0.40 -0.04 0.97 0.47 1a5uB1 VAL 1108 HG23 -0.33 0.01 -0.23 -0.04 0.95 0.36 1a5uB1 ILE 1109 H -0.00 0.56 0.36 -0.55 8.25 8.62 1a5uB1 ILE 1109 HA -0.01 0.17 0.85 -0.75 4.18 4.43 1a5uB1 ILE 1109 HB 0.00 0.02 0.24 -0.04 1.89 2.11 1a5uB1 ILE 1109 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.39 1a5uB1 ILE 1109 HG13 -0.02 0.15 -0.04 -0.04 1.21 1.26 1a5uB1 ILE 1109 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1a5uB1 ILE 1109 HD13 -0.01 -0.00 -0.22 -0.04 0.88 0.61 1a5uB1 VAL 1110 H 0.00 0.89 0.38 -0.55 8.24 8.96 1a5uB1 VAL 1110 HA 0.01 0.26 1.21 -0.75 4.13 4.85 1a5uB1 VAL 1110 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 1a5uB1 VAL 1110 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1a5uB1 VAL 1110 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.67 1a5uB1 LEU 1111 H 0.03 0.98 0.39 -0.55 8.37 9.23 1a5uB1 LEU 1111 HA 0.05 0.39 1.19 -0.75 4.35 5.22 1a5uB1 LEU 1111 HB2 0.05 0.07 0.13 -0.04 1.64 1.84 1a5uB1 LEU 1111 HB3 0.07 -0.12 -0.04 -0.04 1.64 1.51 1a5uB1 LEU 1111 HG 0.04 -0.06 -0.33 -0.04 1.64 1.25 1a5uB1 LEU 1111 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 1a5uB1 LEU 1111 HD23 0.07 0.07 -0.18 -0.04 0.89 0.80 1a5uB1 THR 1112 H 0.07 0.71 0.37 -0.55 8.28 8.89 1a5uB1 THR 1112 HA 0.06 0.12 0.77 -0.75 4.39 4.58 1a5uB1 THR 1112 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1a5uB1 THR 1112 HG23 -0.04 -0.00 -0.39 -0.04 1.22 0.75 1a5uB1 GLY 1113 H 0.20 0.22 0.13 -0.55 8.43 8.43 1a5uB1 GLY 1113 HA2 0.10 0.08 0.95 -0.51 4.01 4.63 1a5uB1 GLY 1113 HA3 0.26 0.03 0.34 -0.51 4.01 4.13 1a5uB1 TRP 1114 H 0.24 0.11 0.19 -0.55 7.97 7.97 1a5uB1 TRP 1114 HA 0.15 0.10 0.36 -0.75 4.62 4.47 1a5uB1 TRP 1114 HB2 -0.02 0.05 0.09 -0.04 3.23 3.32 1a5uB1 TRP 1114 HB3 -0.04 -0.06 0.15 -0.04 3.23 3.23 1a5uB1 TRP 1114 HD1 -0.03 -0.03 -0.07 -0.04 7.22 7.05 1a5uB1 TRP 1114 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1a5uB1 TRP 1114 HE3 0.05 -0.01 -0.02 -0.04 7.59 7.57 1a5uB1 TRP 1114 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 1a5uB1 TRP 1114 HZ3 0.03 0.04 -0.02 -0.04 7.13 7.13 1a5uB1 TRP 1114 HH2 0.03 0.01 -0.00 -0.04 7.19 7.18 1a5uB1 ARG 1115 H 0.00 0.01 -0.03 -0.55 8.46 7.89 1a5uB1 ARG 1115 HA -0.95 0.33 0.99 -0.75 4.34 3.96 1a5uB1 ARG 1115 HB2 -0.25 -0.04 0.03 -0.04 1.90 1.60 1a5uB1 ARG 1115 HB3 -0.54 0.03 0.18 -0.04 1.80 1.43 1a5uB1 ARG 1115 HG2 -0.42 0.02 -0.05 -0.04 1.67 1.18 1a5uB1 ARG 1115 HG3 -0.84 -0.02 -0.83 -0.04 1.67 -0.06 1a5uB1 ARG 1115 HD2 0.38 -0.03 -0.08 -0.04 3.22 3.45 1a5uB1 ARG 1115 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1a5uB1 PRO 1116 HA -2.16 0.15 0.49 -0.51 4.44 2.41 1a5uB1 PRO 1116 HB2 -0.44 0.07 0.02 -0.04 2.28 1.89 1a5uB1 PRO 1116 HB3 -0.77 0.04 0.12 -0.04 2.02 1.37 1a5uB1 PRO 1116 HG2 -0.39 0.08 0.08 -0.04 2.03 1.75 1a5uB1 PRO 1116 HG3 -0.53 0.00 0.11 -0.04 2.03 1.57 1a5uB1 PRO 1116 HD2 -0.57 0.10 0.17 -0.04 3.68 3.34 1a5uB1 PRO 1116 HD3 -1.05 0.12 0.23 -0.04 3.65 2.92 1a5uB1 GLY 1117 H -0.39 0.08 -0.41 -0.55 8.43 7.17 1a5uB1 GLY 1117 HA2 -0.14 0.22 0.81 -0.51 4.01 4.39 1a5uB1 GLY 1117 HA3 -0.14 0.05 0.27 -0.51 4.01 3.68 1a5uB1 SER 1118 H -0.20 0.36 -0.40 -0.55 8.46 7.68 1a5uB1 SER 1118 HA -0.07 0.08 0.37 -0.75 4.49 4.12 1a5uB1 SER 1118 HB2 -0.01 0.16 0.17 -0.04 3.95 4.23 1a5uB1 SER 1118 HB3 -0.12 0.10 0.18 -0.04 3.93 4.05 1a5uB1 GLY 1119 H 0.01 0.10 -0.15 -0.55 8.43 7.84 1a5uB1 GLY 1119 HA2 0.09 0.01 0.30 -0.51 4.01 3.90 1a5uB1 GLY 1119 HA3 0.16 0.26 0.81 -0.51 4.01 4.74 1a5uB1 PHE 1120 H -0.05 0.17 -0.29 -0.55 8.34 7.63 1a5uB1 PHE 1120 HA 0.05 0.03 0.37 -0.75 4.62 4.31 1a5uB1 PHE 1120 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 1a5uB1 PHE 1120 HB3 0.04 0.18 -0.02 -0.04 3.06 3.22 1a5uB1 PHE 1120 HD2 0.04 0.12 -0.38 -0.04 7.28 7.02 1a5uB1 PHE 1120 HE2 0.03 0.09 -0.10 -0.04 7.38 7.36 1a5uB1 PHE 1120 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 1a5uB1 THR 1121 H 0.25 0.16 0.01 -0.55 8.28 8.16 1a5uB1 THR 1121 HA 0.07 0.06 0.13 -0.75 4.39 3.89 1a5uB1 THR 1121 HB 0.09 0.06 -0.11 -0.04 4.32 4.31 1a5uB1 THR 1121 HG23 0.08 -0.06 -0.15 -0.04 1.22 1.05 1a5uB1 ASN 1122 H -0.09 0.18 0.42 -0.55 8.53 8.50 1a5uB1 ASN 1122 HA 0.02 0.20 0.79 -0.75 4.76 5.02 1a5uB1 ASN 1122 HB2 -0.25 0.03 0.14 -0.04 2.88 2.76 1a5uB1 ASN 1122 HB3 -1.37 -0.02 -0.07 -0.04 2.79 1.28 1a5uB1 ASN 1122 HD21 -0.01 -0.11 0.09 -0.04 7.03 6.97 1a5uB1 ASN 1122 HD22 -0.21 0.08 0.05 -0.04 7.74 7.61 1a5uB1 THR 1123 H 0.07 0.62 0.24 -0.55 8.28 8.66 1a5uB1 THR 1123 HA 0.05 0.20 1.03 -0.75 4.39 4.92 1a5uB1 THR 1123 HB 0.20 -0.06 -0.03 -0.04 4.32 4.39 1a5uB1 THR 1123 HG23 0.24 0.03 -0.11 -0.04 1.22 1.34 1a5uB1 MET 1124 H 0.03 0.21 0.14 -0.55 8.47 8.31 1a5uB1 MET 1124 HA 0.04 0.41 1.17 -0.75 4.52 5.38 1a5uB1 MET 1124 HB2 0.05 0.01 -0.14 -0.04 2.15 2.02 1a5uB1 MET 1124 HB3 0.03 -0.02 0.00 -0.04 2.03 1.99 1a5uB1 MET 1124 HG2 0.02 -0.05 -0.02 -0.04 2.63 2.53 1a5uB1 MET 1124 HG3 0.02 0.02 -0.11 -0.04 2.56 2.45 1a5uB1 MET 1124 HE3 0.00 0.02 -0.21 -0.04 2.10 1.87 1a5uB1 ARG 1125 H 0.02 0.43 0.28 -0.55 8.46 8.64 1a5uB1 ARG 1125 HA 0.01 0.12 0.90 -0.75 4.34 4.61 1a5uB1 ARG 1125 HB2 0.03 -0.00 -0.20 -0.04 1.90 1.69 1a5uB1 ARG 1125 HB3 0.01 -0.03 -0.12 -0.04 1.80 1.62 1a5uB1 ARG 1125 HG2 0.01 0.13 -0.07 -0.04 1.67 1.70 1a5uB1 ARG 1125 HG3 0.03 0.02 0.03 -0.04 1.67 1.70 1a5uB1 ARG 1125 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1a5uB1 ARG 1125 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 1a5uB1 VAL 1126 H -0.00 0.15 0.17 -0.55 8.24 8.01 1a5uB1 VAL 1126 HA -0.02 0.27 0.96 -0.75 4.13 4.59 1a5uB1 VAL 1126 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 1a5uB1 VAL 1126 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.84 1a5uB1 VAL 1126 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 1a5uB1 VAL 1127 H -0.04 0.73 0.43 -0.55 8.24 8.81 1a5uB1 VAL 1127 HA -0.03 0.17 0.90 -0.75 4.13 4.42 1a5uB1 VAL 1127 HB -0.06 -0.02 -0.13 -0.04 2.12 1.87 1a5uB1 VAL 1127 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 1a5uB1 VAL 1127 HG23 -0.02 0.02 -0.48 -0.04 0.95 0.43 1a5uB1 PRO 1128 HA -0.09 0.40 1.04 -0.51 4.44 5.29 1a5uB1 PRO 1128 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.14 1a5uB1 PRO 1128 HB3 -0.04 0.10 0.01 -0.04 2.02 2.05 1a5uB1 PRO 1128 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.97 1a5uB1 PRO 1128 HG3 -0.03 0.08 -0.11 -0.04 2.03 1.92 1a5uB1 PRO 1128 HD2 -0.03 0.15 0.20 -0.04 3.68 3.95 1a5uB1 PRO 1128 HD3 -0.04 0.20 -0.38 -0.04 3.65 3.40 1a5uB1 VAL 1129 H -0.14 0.74 0.23 -0.55 8.24 8.52 1a5uB1 VAL 1129 HA -0.16 0.13 0.46 -0.75 4.13 3.81 1a5uB1 VAL 1129 HB -0.12 -0.24 0.28 -0.04 2.12 2.01 1a5uB1 VAL 1129 HG13 -0.07 -0.03 -0.39 -0.04 0.97 0.44 1a5uB1 VAL 1129 HG23 -0.52 0.10 -0.16 -0.04 0.95 0.33 1a5uB1 PRO 1130 HA -0.02 0.14 0.27 -0.51 4.44 4.32 1a5uB1 PRO 1130 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1a5uB1 PRO 1130 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1a5uB1 PRO 1130 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 1a5uB1 PRO 1130 HG3 -0.03 0.03 0.03 -0.04 2.03 2.03 1a5uB1 PRO 1130 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 1a5uB1 PRO 1130 HD3 -0.06 0.50 0.15 -0.04 3.65 4.20