============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 3 1.000 59.286 -0.604 102.914 -99.200 -91.000 HIS 8 0.900 56.911 -22.571 95.985 -99.200 -91.000 PHE 23 1.000 53.891 -2.974 83.443 -99.200 -91.000 TYR 27 0.840 45.909 -14.915 84.593 -99.200 -91.000 TYR 47 0.840 60.665 -10.633 81.554 -99.200 -91.000 PHE 55 1.000 54.749 -7.134 86.691 -99.200 -91.000 PHE 65 1.000 52.235 3.759 99.273 -99.200 -91.000 HIS 67 0.900 44.423 4.882 104.341 -99.200 -91.000 HIS 68 0.900 38.856 0.943 105.109 -99.200 -91.000 TYR 80 0.840 59.688 -20.325 91.135 -99.200 -91.000 TYR 89 0.840 38.260 -10.435 92.833 -99.200 -91.000 PHE 98 1.000 30.099 -1.116 91.598 -99.200 -91.000 PHE 106 1.000 25.840 2.129 93.844 -99.200 -91.000 TYR 124 0.840 48.915 5.650 103.970 -99.200 -91.000 TYR 130 0.840 55.685 6.985 97.439 -99.200 -91.000 HIS 132 0.900 47.830 7.088 91.756 -99.200 -91.000 PHE 153 1.000 49.452 3.109 94.804 -99.200 -91.000 TRP 165 1.040 41.119 11.000 84.799 -99.200 -91.000 TRP6 165 1.020 41.021 10.016 82.647 -99.200 -91.000 TYR 173 0.840 54.048 26.437 83.539 -99.200 -91.000 PHE 176 1.000 53.098 15.079 86.859 -99.200 -91.000 TRP 183 1.040 43.008 19.171 87.205 -99.200 -91.000 TRP6 183 1.020 42.563 21.443 86.836 -99.200 -91.000 PHE 185 1.000 38.810 13.547 95.618 -99.200 -91.000 TRP 190 1.040 32.054 16.040 85.655 -99.200 -91.000 TRP6 190 1.020 32.183 14.748 83.698 -99.200 -91.000 TYR 195 0.840 25.390 6.843 89.301 -99.200 -91.000 TYR 200 0.840 37.887 17.643 80.584 -99.200 -91.000 TRP 201 1.040 30.942 14.967 78.028 -99.200 -91.000 TRP6 201 1.020 31.525 17.208 78.394 -99.200 -91.000 HIS 206 0.900 43.725 19.912 69.495 -99.200 -91.000 PHE 216 1.000 34.266 22.866 79.325 -99.200 -91.000 TYR 229 0.840 30.017 22.243 89.238 -99.200 -91.000 TRP 236 1.040 38.402 20.096 88.436 -99.200 -91.000 TRP6 236 1.020 36.170 19.882 87.821 -99.200 -91.000 PHE 246 1.000 44.154 14.333 97.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mqbB1 LEU 602 HA 0.01 -0.05 0.14 -0.75 4.35 3.69 1mqbB1 LEU 602 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 1mqbB1 LEU 602 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 1mqbB1 LEU 602 HG -0.02 0.01 -0.10 -0.04 1.64 1.50 1mqbB1 LEU 602 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1mqbB1 LEU 602 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 1mqbB1 LYS 603 H 0.01 0.28 0.07 -0.55 8.42 8.22 1mqbB1 LYS 603 HA -0.08 0.14 0.66 -0.75 4.32 4.29 1mqbB1 LYS 603 HB2 -0.17 -0.02 0.15 -0.04 1.87 1.79 1mqbB1 LYS 603 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.67 1mqbB1 LYS 603 HG2 -0.15 -0.02 -0.01 -0.04 1.46 1.25 1mqbB1 LYS 603 HG3 -0.22 0.04 -0.06 -0.04 1.46 1.18 1mqbB1 LYS 603 HD2 -1.16 0.03 -0.14 -0.04 1.69 0.38 1mqbB1 LYS 603 HD3 -0.56 -0.00 -0.07 -0.04 1.68 1.01 1mqbB1 LYS 603 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 1mqbB1 LYS 603 HE3 -0.18 -0.03 -0.00 -0.04 2.99 2.74 1mqbB1 PHE 604 H 0.10 0.11 -0.27 -0.55 8.34 7.72 1mqbB1 PHE 604 HA -0.06 0.16 0.65 -0.75 4.62 4.61 1mqbB1 PHE 604 HB2 -0.12 0.06 -0.02 -0.04 3.15 3.04 1mqbB1 PHE 604 HB3 -0.13 0.15 -0.18 -0.04 3.06 2.86 1mqbB1 PHE 604 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.18 1mqbB1 PHE 604 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.26 1mqbB1 PHE 604 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1mqbB1 THR 605 H -0.02 0.23 -0.50 -0.55 8.28 7.45 1mqbB1 THR 605 HA 0.00 0.21 0.90 -0.75 4.39 4.74 1mqbB1 THR 605 HB -0.02 0.07 -0.30 -0.04 4.32 4.02 1mqbB1 THR 605 HG23 -0.02 -0.09 -0.24 -0.04 1.22 0.83 1mqbB1 THR 606 H -0.00 0.22 0.10 -0.55 8.28 8.05 1mqbB1 THR 606 HA -0.00 0.06 0.72 -0.75 4.39 4.42 1mqbB1 THR 606 HB 0.00 0.09 0.18 -0.04 4.32 4.55 1mqbB1 THR 606 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1mqbB1 GLU 607 H 0.01 0.14 0.18 -0.55 8.60 8.37 1mqbB1 GLU 607 HA 0.02 0.18 0.83 -0.75 4.29 4.56 1mqbB1 GLU 607 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1mqbB1 GLU 607 HB3 0.03 -0.04 0.14 -0.04 1.99 2.08 1mqbB1 GLU 607 HG2 0.06 -0.06 -0.02 -0.04 2.34 2.28 1mqbB1 GLU 607 HG3 0.08 0.09 -0.14 -0.04 2.34 2.33 1mqbB1 ILE 608 H 0.03 0.64 0.31 -0.55 8.25 8.68 1mqbB1 ILE 608 HA 0.04 0.16 0.86 -0.75 4.18 4.48 1mqbB1 ILE 608 HB 0.01 -0.02 -0.16 -0.04 1.89 1.68 1mqbB1 ILE 608 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1mqbB1 ILE 608 HG13 0.01 0.01 -0.50 -0.04 1.21 0.69 1mqbB1 ILE 608 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.61 1mqbB1 ILE 608 HD13 0.00 -0.02 -0.39 -0.04 0.88 0.44 1mqbB1 HIS 609 H 0.10 0.15 0.14 -0.55 8.41 8.26 1mqbB1 HIS 609 HA -0.04 0.21 0.74 -0.75 4.63 4.78 1mqbB1 HIS 609 HB2 -0.01 0.06 0.09 -0.04 3.26 3.37 1mqbB1 HIS 609 HB3 -0.04 -0.04 0.11 -0.04 3.20 3.19 1mqbB1 HIS 609 HD2 0.05 0.04 0.03 -0.04 6.97 7.05 1mqbB1 HIS 609 HE1 -0.08 0.02 0.01 -0.04 7.75 7.66 1mqbB1 PRO 610 HA -0.22 0.09 0.36 -0.51 4.44 4.16 1mqbB1 PRO 610 HB2 -0.59 -0.02 0.02 -0.04 2.28 1.66 1mqbB1 PRO 610 HB3 -0.38 0.08 0.06 -0.04 2.02 1.75 1mqbB1 PRO 610 HG2 -1.95 0.02 0.08 -0.04 2.03 0.15 1mqbB1 PRO 610 HG3 -0.64 0.09 0.09 -0.04 2.03 1.52 1mqbB1 PRO 610 HD2 -1.68 0.05 0.22 -0.04 3.68 2.23 1mqbB1 PRO 610 HD3 -0.51 0.28 0.30 -0.04 3.65 3.68 1mqbB1 SER 611 H -0.25 0.08 -0.19 -0.55 8.46 7.55 1mqbB1 SER 611 HA -0.05 0.14 0.56 -0.75 4.49 4.39 1mqbB1 SER 611 HB2 0.04 0.03 0.08 -0.04 3.95 4.05 1mqbB1 SER 611 HB3 0.10 -0.03 0.07 -0.04 3.93 4.03 1mqbB1 CYS 612 H 0.02 0.46 -0.33 -0.55 8.50 8.10 1mqbB1 CYS 612 HA 0.01 0.09 0.66 -0.75 4.58 4.58 1mqbB1 CYS 612 HB2 0.01 0.12 0.09 -0.04 2.97 3.15 1mqbB1 CYS 612 HB3 0.01 -0.03 0.17 -0.04 2.97 3.08 1mqbB1 VAL 613 H -0.05 0.37 -0.31 -0.55 8.24 7.69 1mqbB1 VAL 613 HA -0.03 0.26 0.93 -0.75 4.13 4.53 1mqbB1 VAL 613 HB -0.07 0.08 0.01 -0.04 2.12 2.10 1mqbB1 VAL 613 HG13 -0.05 -0.03 -0.35 -0.04 0.97 0.50 1mqbB1 VAL 613 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.62 1mqbB1 THR 614 H -0.05 0.49 0.30 -0.55 8.28 8.48 1mqbB1 THR 614 HA -0.07 0.10 0.77 -0.75 4.39 4.44 1mqbB1 THR 614 HB -0.04 0.11 -0.11 -0.04 4.32 4.24 1mqbB1 THR 614 HG23 -0.04 -0.07 -0.12 -0.04 1.22 0.95 1mqbB1 ARG 615 H -0.11 0.24 0.16 -0.55 8.46 8.19 1mqbB1 ARG 615 HA -0.07 0.16 0.92 -0.75 4.34 4.59 1mqbB1 ARG 615 HB2 -0.25 0.02 0.06 -0.04 1.90 1.69 1mqbB1 ARG 615 HB3 -0.26 -0.04 -0.03 -0.04 1.80 1.43 1mqbB1 ARG 615 HG2 -0.32 0.00 -0.18 -0.04 1.67 1.14 1mqbB1 ARG 615 HG3 -0.24 -0.01 -0.24 -0.04 1.67 1.14 1mqbB1 ARG 615 HD2 -1.94 -0.04 -0.10 -0.04 3.22 1.10 1mqbB1 ARG 615 HD3 -0.59 0.03 -0.13 -0.04 3.22 2.49 1mqbB1 GLN 616 H -0.02 0.64 0.44 -0.55 8.47 8.99 1mqbB1 GLN 616 HA -0.02 0.20 1.00 -0.75 4.36 4.79 1mqbB1 GLN 616 HB2 -0.05 0.07 0.02 -0.04 2.15 2.14 1mqbB1 GLN 616 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1mqbB1 GLN 616 HG2 -0.03 0.00 -0.07 -0.04 2.40 2.26 1mqbB1 GLN 616 HG3 -0.04 -0.02 -0.41 -0.04 2.39 1.88 1mqbB1 GLN 616 HE21 -0.05 0.00 -0.14 -0.04 6.97 6.74 1mqbB1 GLN 616 HE22 -0.04 -0.00 -0.10 -0.04 7.69 7.52 1mqbB1 LYS 617 H 0.09 0.24 0.27 -0.55 8.42 8.47 1mqbB1 LYS 617 HA 0.08 0.05 0.61 -0.75 4.32 4.31 1mqbB1 LYS 617 HB2 0.03 0.12 0.15 -0.04 1.87 2.13 1mqbB1 LYS 617 HB3 0.01 -0.08 -0.54 -0.04 1.79 1.14 1mqbB1 LYS 617 HG2 0.03 -0.15 -0.22 -0.04 1.46 1.09 1mqbB1 LYS 617 HG3 0.04 0.19 -0.13 -0.04 1.46 1.52 1mqbB1 LYS 617 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1mqbB1 LYS 617 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1mqbB1 LYS 617 HE2 0.07 0.01 -0.07 -0.04 2.99 2.95 1mqbB1 LYS 617 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1mqbB1 VAL 618 H 0.08 0.18 0.19 -0.55 8.24 8.14 1mqbB1 VAL 618 HA -0.12 0.14 1.01 -0.75 4.13 4.40 1mqbB1 VAL 618 HB -0.01 0.01 0.20 -0.04 2.12 2.27 1mqbB1 VAL 618 HG13 -0.15 -0.01 0.03 -0.04 0.97 0.81 1mqbB1 VAL 618 HG23 -0.08 -0.01 0.04 -0.04 0.95 0.86 1mqbB1 ILE 619 H -0.04 0.70 0.42 -0.55 8.25 8.78 1mqbB1 ILE 619 HA 0.04 0.20 0.85 -0.75 4.18 4.51 1mqbB1 ILE 619 HB 0.10 -0.01 0.07 -0.04 1.89 2.01 1mqbB1 ILE 619 HG12 0.07 -0.03 -0.48 -0.04 1.49 1.01 1mqbB1 ILE 619 HG13 0.06 -0.02 -0.36 -0.04 1.21 0.84 1mqbB1 ILE 619 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.82 1mqbB1 ILE 619 HD13 0.21 -0.01 -0.17 -0.04 0.88 0.87 1mqbB1 GLY 620 H -0.06 0.34 0.30 -0.55 8.43 8.46 1mqbB1 GLY 620 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 1mqbB1 GLY 620 HA3 0.00 0.04 0.42 -0.51 4.01 3.96 1mqbB1 ALA 621 H 0.00 0.29 0.06 -0.55 8.40 8.20 1mqbB1 ALA 621 HA -0.02 0.09 0.79 -0.75 4.34 4.44 1mqbB1 ALA 621 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1mqbB1 GLY 622 H 0.05 0.31 0.13 -0.55 8.43 8.37 1mqbB1 GLY 622 HA2 0.06 0.11 0.70 -0.51 4.01 4.38 1mqbB1 GLY 622 HA3 0.15 -0.04 0.38 -0.51 4.01 3.98 1mqbB1 GLU 623 H 0.00 0.13 0.15 -0.55 8.60 8.34 1mqbB1 GLU 623 HA -0.09 0.17 0.58 -0.75 4.29 4.19 1mqbB1 GLU 623 HB2 -0.28 0.04 0.07 -0.04 2.09 1.88 1mqbB1 GLU 623 HB3 -0.17 0.04 0.11 -0.04 1.99 1.93 1mqbB1 GLU 623 HG2 -0.33 0.00 0.07 -0.04 2.34 2.04 1mqbB1 GLU 623 HG3 -1.29 -0.07 0.02 -0.04 2.34 0.95 1mqbB1 PHE 624 H 0.19 -0.00 -0.09 -0.55 8.34 7.88 1mqbB1 PHE 624 HA -0.01 0.08 0.37 -0.75 4.62 4.31 1mqbB1 PHE 624 HB2 0.11 0.09 0.04 -0.04 3.15 3.35 1mqbB1 PHE 624 HB3 -0.21 -0.04 0.08 -0.04 3.06 2.86 1mqbB1 PHE 624 HD2 0.10 -0.05 0.02 -0.04 7.28 7.32 1mqbB1 PHE 624 HE2 0.10 -0.03 -0.03 -0.04 7.38 7.38 1mqbB1 PHE 624 HZ 0.08 0.09 -0.12 -0.04 7.32 7.33 1mqbB1 GLY 625 H 0.12 0.09 -0.28 -0.55 8.43 7.81 1mqbB1 GLY 625 HA2 0.03 0.07 0.26 -0.51 4.01 3.87 1mqbB1 GLY 625 HA3 0.05 0.04 0.36 -0.51 4.01 3.94 1mqbB1 GLU 626 H 0.01 0.09 0.09 -0.55 8.60 8.26 1mqbB1 GLU 626 HA -0.10 0.15 0.59 -0.75 4.29 4.17 1mqbB1 GLU 626 HB2 -0.38 -0.01 0.05 -0.04 2.09 1.71 1mqbB1 GLU 626 HB3 -0.50 0.08 0.14 -0.04 1.99 1.67 1mqbB1 GLU 626 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 1mqbB1 GLU 626 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1mqbB1 VAL 627 H -0.16 0.57 0.17 -0.55 8.24 8.26 1mqbB1 VAL 627 HA 0.01 0.39 0.89 -0.75 4.13 4.66 1mqbB1 VAL 627 HB -0.01 -0.11 -0.05 -0.04 2.12 1.91 1mqbB1 VAL 627 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1mqbB1 VAL 627 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.78 1mqbB1 TYR 628 H 0.17 0.71 0.31 -0.55 8.29 8.94 1mqbB1 TYR 628 HA 0.02 0.15 1.25 -0.75 4.56 5.24 1mqbB1 TYR 628 HB2 0.01 -0.03 -0.00 -0.04 3.06 3.00 1mqbB1 TYR 628 HB3 -0.01 0.05 0.09 -0.04 2.98 3.07 1mqbB1 TYR 628 HD2 0.02 0.07 -0.22 -0.04 7.15 6.98 1mqbB1 TYR 628 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 1mqbB1 LYS 629 H 0.09 0.62 0.39 -0.55 8.42 8.97 1mqbB1 LYS 629 HA -0.08 0.24 1.03 -0.75 4.32 4.77 1mqbB1 LYS 629 HB2 -0.31 -0.00 0.08 -0.04 1.87 1.60 1mqbB1 LYS 629 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.79 1mqbB1 LYS 629 HG2 -0.30 0.00 -0.06 -0.04 1.46 1.06 1mqbB1 LYS 629 HG3 -0.21 -0.07 -0.32 -0.04 1.46 0.82 1mqbB1 LYS 629 HD2 -0.97 0.05 0.10 -0.04 1.69 0.83 1mqbB1 LYS 629 HD3 -1.57 -0.04 -0.04 -0.04 1.68 -0.00 1mqbB1 LYS 629 HE2 -0.23 -0.01 -0.17 -0.04 2.99 2.53 1mqbB1 LYS 629 HE3 -0.34 -0.02 0.11 -0.04 2.99 2.70 1mqbB1 GLY 630 H -0.12 0.68 0.39 -0.55 8.43 8.83 1mqbB1 GLY 630 HA2 -0.07 -0.03 0.85 -0.51 4.01 4.25 1mqbB1 GLY 630 HA3 -0.04 0.18 0.41 -0.51 4.01 4.05 1mqbB1 MET 631 H -0.05 0.55 0.34 -0.55 8.47 8.76 1mqbB1 MET 631 HA -0.03 0.20 0.89 -0.75 4.52 4.83 1mqbB1 MET 631 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.05 1mqbB1 MET 631 HB3 -0.02 0.04 -0.12 -0.04 2.03 1.89 1mqbB1 MET 631 HG2 -0.05 -0.07 -0.26 -0.04 2.63 2.20 1mqbB1 MET 631 HG3 -0.03 0.01 -0.13 -0.04 2.56 2.36 1mqbB1 MET 631 HE3 -0.01 -0.00 -0.22 -0.04 2.10 1.83 1mqbB1 LEU 632 H -0.01 0.66 0.31 -0.55 8.37 8.78 1mqbB1 LEU 632 HA -0.01 0.35 0.97 -0.75 4.35 4.90 1mqbB1 LEU 632 HB2 -0.00 -0.05 -0.15 -0.04 1.64 1.39 1mqbB1 LEU 632 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 1mqbB1 LEU 632 HG 0.00 0.12 -0.49 -0.04 1.64 1.23 1mqbB1 LEU 632 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 1mqbB1 LEU 632 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 1mqbB1 LYS 633 H -0.01 0.48 0.24 -0.55 8.42 8.59 1mqbB1 LYS 633 HA -0.00 0.08 0.85 -0.75 4.32 4.49 1mqbB1 LYS 633 HB2 -0.00 0.01 0.22 -0.04 1.87 2.06 1mqbB1 LYS 633 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 1mqbB1 LYS 633 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1mqbB1 LYS 633 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1mqbB1 LYS 633 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.71 1mqbB1 LYS 633 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.51 1mqbB1 LYS 633 HE2 -0.02 0.14 -0.21 -0.04 2.99 2.86 1mqbB1 LYS 633 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.76 1mqbB1 THR 634 H -0.00 0.33 0.08 -0.55 8.28 8.13 1mqbB1 THR 634 HA 0.00 0.13 0.49 -0.75 4.39 4.25 1mqbB1 THR 634 HB 0.00 0.01 0.00 -0.04 4.32 4.29 1mqbB1 THR 634 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 1mqbB1 LYS 639 HA -0.00 -0.01 0.20 -0.75 4.32 3.75 1mqbB1 LYS 639 HB2 -0.00 -0.00 0.20 -0.04 1.87 2.03 1mqbB1 LYS 639 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 1mqbB1 LYS 639 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1mqbB1 LYS 639 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 1mqbB1 LYS 639 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1mqbB1 LYS 639 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1mqbB1 LYS 639 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1mqbB1 LYS 639 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1mqbB1 GLU 640 H -0.00 0.28 0.21 -0.55 8.60 8.54 1mqbB1 GLU 640 HA -0.00 0.09 0.83 -0.75 4.29 4.46 1mqbB1 GLU 640 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.02 1mqbB1 GLU 640 HB3 -0.01 0.06 -0.35 -0.04 1.99 1.66 1mqbB1 GLU 640 HG2 -0.00 -0.06 -0.07 -0.04 2.34 2.16 1mqbB1 GLU 640 HG3 -0.01 0.01 -0.43 -0.04 2.34 1.88 1mqbB1 VAL 641 H -0.00 0.67 0.35 -0.55 8.24 8.71 1mqbB1 VAL 641 HA 0.01 0.19 0.94 -0.75 4.13 4.51 1mqbB1 VAL 641 HB 0.01 -0.07 -0.19 -0.04 2.12 1.83 1mqbB1 VAL 641 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 1mqbB1 VAL 641 HG23 0.02 0.03 0.04 -0.04 0.95 0.99 1mqbB1 PRO 642 HA -0.03 0.26 0.90 -0.51 4.44 5.06 1mqbB1 PRO 642 HB2 0.10 -0.03 0.06 -0.04 2.28 2.37 1mqbB1 PRO 642 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 1mqbB1 PRO 642 HG2 0.08 -0.00 0.18 -0.04 2.03 2.24 1mqbB1 PRO 642 HG3 0.06 0.03 0.13 -0.04 2.03 2.21 1mqbB1 PRO 642 HD2 0.02 0.10 0.33 -0.04 3.68 4.09 1mqbB1 PRO 642 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1mqbB1 VAL 643 H -0.06 0.57 0.33 -0.55 8.24 8.53 1mqbB1 VAL 643 HA 0.10 0.07 0.92 -0.75 4.13 4.47 1mqbB1 VAL 643 HB 0.04 0.10 -0.09 -0.04 2.12 2.12 1mqbB1 VAL 643 HG13 0.02 0.01 -0.41 -0.04 0.97 0.55 1mqbB1 VAL 643 HG23 -0.00 -0.03 -0.41 -0.04 0.95 0.47 1mqbB1 ALA 644 H 0.13 0.35 -0.14 -0.55 8.40 8.20 1mqbB1 ALA 644 HA 0.14 0.30 1.06 -0.75 4.34 5.09 1mqbB1 ALA 644 HB3 0.14 -0.03 -0.01 -0.04 1.41 1.47 1mqbB1 ILE 645 H 0.13 0.68 0.26 -0.55 8.25 8.77 1mqbB1 ILE 645 HA 0.09 0.26 0.98 -0.75 4.18 4.75 1mqbB1 ILE 645 HB 0.22 -0.12 0.03 -0.04 1.89 1.98 1mqbB1 ILE 645 HG12 0.03 0.04 -0.30 -0.04 1.49 1.22 1mqbB1 ILE 645 HG13 0.06 -0.08 -0.72 -0.04 1.21 0.43 1mqbB1 ILE 645 HG23 0.11 0.00 -0.36 -0.04 0.93 0.65 1mqbB1 ILE 645 HD13 0.00 -0.01 -0.31 -0.04 0.88 0.53 1mqbB1 LYS 646 H 0.11 0.82 0.32 -0.55 8.42 9.11 1mqbB1 LYS 646 HA 0.15 0.14 0.86 -0.75 4.32 4.72 1mqbB1 LYS 646 HB2 0.07 0.07 0.21 -0.04 1.87 2.17 1mqbB1 LYS 646 HB3 0.25 0.01 -0.06 -0.04 1.79 1.95 1mqbB1 LYS 646 HG2 0.12 -0.02 -0.03 -0.04 1.46 1.48 1mqbB1 LYS 646 HG3 0.08 -0.02 -0.14 -0.04 1.46 1.34 1mqbB1 LYS 646 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.62 1mqbB1 LYS 646 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1mqbB1 LYS 646 HE2 0.17 0.02 -0.04 -0.04 2.99 3.10 1mqbB1 LYS 646 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 1mqbB1 THR 647 H 0.17 0.60 0.22 -0.55 8.28 8.72 1mqbB1 THR 647 HA 0.15 0.45 0.89 -0.75 4.39 5.12 1mqbB1 THR 647 HB 0.10 -0.02 -0.06 -0.04 4.32 4.30 1mqbB1 THR 647 HG23 0.29 0.03 -0.21 -0.04 1.22 1.28 1mqbB1 LEU 648 H -0.17 0.42 0.11 -0.55 8.37 8.19 1mqbB1 LEU 648 HA -0.34 0.15 0.70 -0.75 4.35 4.11 1mqbB1 LEU 648 HB2 -1.44 0.01 -0.05 -0.04 1.64 0.11 1mqbB1 LEU 648 HB3 -0.46 -0.08 0.18 -0.04 1.64 1.24 1mqbB1 LEU 648 HG -1.14 -0.02 -0.06 -0.04 1.64 0.39 1mqbB1 LEU 648 HD13 -0.76 -0.04 -0.05 -0.04 0.93 0.04 1mqbB1 LEU 648 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 1mqbB1 LYS 649 H 0.00 0.81 0.31 -0.55 8.42 8.99 1mqbB1 LYS 649 HA 0.05 -0.04 0.49 -0.75 4.32 4.06 1mqbB1 LYS 649 HB2 0.03 -0.02 0.23 -0.04 1.87 2.08 1mqbB1 LYS 649 HB3 0.04 0.07 0.07 -0.04 1.79 1.93 1mqbB1 LYS 649 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1mqbB1 LYS 649 HG3 0.03 0.19 0.10 -0.04 1.46 1.73 1mqbB1 LYS 649 HD2 0.04 -0.15 0.18 -0.04 1.69 1.72 1mqbB1 LYS 649 HD3 0.05 -0.04 0.12 -0.04 1.68 1.77 1mqbB1 LYS 649 HE2 0.03 0.04 0.04 -0.04 2.99 3.05 1mqbB1 LYS 649 HE3 0.04 -0.00 0.05 -0.04 2.99 3.03 1mqbB1 ALA 650 H 0.06 0.08 0.22 -0.55 8.40 8.21 1mqbB1 ALA 650 HA 0.04 0.02 0.69 -0.75 4.34 4.34 1mqbB1 ALA 650 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1mqbB1 GLY 651 H -0.18 0.11 0.16 -0.55 8.43 7.97 1mqbB1 GLY 651 HA2 -0.09 0.03 0.29 -0.51 4.01 3.73 1mqbB1 GLY 651 HA3 -0.03 0.17 0.70 -0.51 4.01 4.35 1mqbB1 TYR 652 H -0.21 0.03 0.00 -0.55 8.29 7.56 1mqbB1 TYR 652 HA 0.01 0.08 0.12 -0.75 4.56 4.02 1mqbB1 TYR 652 HB2 0.02 -0.28 0.01 -0.04 3.06 2.77 1mqbB1 TYR 652 HB3 -0.02 0.28 0.05 -0.04 2.98 3.24 1mqbB1 TYR 652 HD2 -0.01 0.06 0.00 -0.04 7.15 7.16 1mqbB1 TYR 652 HE2 -0.01 0.03 0.03 -0.04 6.85 6.86 1mqbB1 THR 653 H 0.14 0.17 0.22 -0.55 8.28 8.26 1mqbB1 THR 653 HA 0.05 0.22 0.44 -0.75 4.39 4.35 1mqbB1 THR 653 HB 0.11 -0.51 0.14 -0.04 4.32 4.02 1mqbB1 THR 653 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 1mqbB1 GLU 654 H 0.28 -0.11 -0.49 -0.55 8.60 7.74 1mqbB1 GLU 654 HA 0.31 -0.02 0.29 -0.75 4.29 4.12 1mqbB1 GLU 654 HB2 0.05 0.23 -0.30 -0.04 2.09 2.03 1mqbB1 GLU 654 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 1mqbB1 GLU 654 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1mqbB1 GLU 654 HG3 0.19 -0.09 0.08 -0.04 2.34 2.47 1mqbB1 LYS 655 H 0.10 0.18 -0.74 -0.55 8.42 7.41 1mqbB1 LYS 655 HA 0.08 0.21 0.37 -0.75 4.32 4.23 1mqbB1 LYS 655 HB2 0.06 0.07 0.14 -0.04 1.87 2.09 1mqbB1 LYS 655 HB3 0.06 0.11 0.05 -0.04 1.79 1.97 1mqbB1 LYS 655 HG2 0.06 0.06 -0.07 -0.04 1.46 1.47 1mqbB1 LYS 655 HG3 0.09 -0.07 -0.55 -0.04 1.46 0.88 1mqbB1 LYS 655 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1mqbB1 LYS 655 HD3 0.05 0.06 -0.01 -0.04 1.68 1.74 1mqbB1 LYS 655 HE2 0.04 0.05 -0.03 -0.04 2.99 3.02 1mqbB1 LYS 655 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.89 1mqbB1 GLN 656 H 0.14 -0.05 0.02 -0.55 8.47 8.04 1mqbB1 GLN 656 HA 0.22 0.19 0.64 -0.75 4.36 4.65 1mqbB1 GLN 656 HB2 0.18 -0.22 0.20 -0.04 2.15 2.27 1mqbB1 GLN 656 HB3 0.26 0.11 0.01 -0.04 2.02 2.35 1mqbB1 GLN 656 HG2 0.09 0.04 0.07 -0.04 2.40 2.55 1mqbB1 GLN 656 HG3 0.13 0.09 0.03 -0.04 2.39 2.60 1mqbB1 GLN 656 HE21 0.20 0.09 -0.01 -0.04 6.97 7.20 1mqbB1 GLN 656 HE22 0.04 0.00 -0.02 -0.04 7.69 7.68 1mqbB1 ARG 657 H 0.12 -0.06 -0.21 -0.55 8.46 7.76 1mqbB1 ARG 657 HA -0.14 0.10 0.50 -0.75 4.34 4.04 1mqbB1 ARG 657 HB2 -0.05 0.08 -0.03 -0.04 1.90 1.86 1mqbB1 ARG 657 HB3 -0.12 0.00 0.05 -0.04 1.80 1.69 1mqbB1 ARG 657 HG2 0.14 0.02 -0.09 -0.04 1.67 1.69 1mqbB1 ARG 657 HG3 0.07 -0.27 -0.34 -0.04 1.67 1.09 1mqbB1 ARG 657 HD2 0.07 0.04 0.01 -0.04 3.22 3.30 1mqbB1 ARG 657 HD3 0.05 0.05 -0.03 -0.04 3.22 3.26 1mqbB1 VAL 658 H 0.07 0.16 -0.52 -0.55 8.24 7.40 1mqbB1 VAL 658 HA 0.02 0.10 0.16 -0.75 4.13 3.65 1mqbB1 VAL 658 HB 0.03 0.05 -0.03 -0.04 2.12 2.12 1mqbB1 VAL 658 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.94 1mqbB1 VAL 658 HG23 0.06 0.10 0.01 -0.04 0.95 1.08 1mqbB1 ASP 659 H 0.11 0.29 -0.05 -0.55 8.40 8.20 1mqbB1 ASP 659 HA 0.06 0.13 0.44 -0.75 4.63 4.50 1mqbB1 ASP 659 HB2 0.23 -0.06 0.16 -0.04 2.71 3.00 1mqbB1 ASP 659 HB3 0.29 0.01 0.01 -0.04 2.70 2.97 1mqbB1 PHE 660 H 0.11 0.46 -0.30 -0.55 8.34 8.06 1mqbB1 PHE 660 HA -0.95 0.02 0.50 -0.75 4.62 3.43 1mqbB1 PHE 660 HB2 -0.51 -0.02 0.08 -0.04 3.15 2.66 1mqbB1 PHE 660 HB3 -0.25 0.09 0.18 -0.04 3.06 3.04 1mqbB1 PHE 660 HD2 -0.77 -0.03 -0.08 -0.04 7.28 6.36 1mqbB1 PHE 660 HE2 -0.11 -0.00 -0.38 -0.04 7.38 6.85 1mqbB1 PHE 660 HZ -0.06 0.24 -0.47 -0.04 7.32 7.00 1mqbB1 LEU 661 H 0.04 0.47 0.04 -0.55 8.37 8.37 1mqbB1 LEU 661 HA -0.32 -0.00 0.40 -0.75 4.35 3.68 1mqbB1 LEU 661 HB2 -0.02 0.14 0.09 -0.04 1.64 1.80 1mqbB1 LEU 661 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.50 1mqbB1 LEU 661 HG 0.03 0.03 0.05 -0.04 1.64 1.71 1mqbB1 LEU 661 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1mqbB1 LEU 661 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1mqbB1 GLY 662 H -0.08 0.29 -0.73 -0.55 8.43 7.36 1mqbB1 GLY 662 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 1mqbB1 GLY 662 HA3 -0.03 0.11 0.28 -0.51 4.01 3.87 1mqbB1 GLU 663 H -0.15 0.45 -0.17 -0.55 8.60 8.18 1mqbB1 GLU 663 HA -0.02 0.09 0.34 -0.75 4.29 3.95 1mqbB1 GLU 663 HB2 -0.04 -0.05 0.04 -0.04 2.09 1.99 1mqbB1 GLU 663 HB3 -0.24 0.28 0.17 -0.04 1.99 2.16 1mqbB1 GLU 663 HG2 -0.16 0.05 -0.21 -0.04 2.34 1.99 1mqbB1 GLU 663 HG3 0.01 -0.04 -0.24 -0.04 2.34 2.03 1mqbB1 ALA 664 H -0.22 0.27 -0.34 -0.55 8.40 7.56 1mqbB1 ALA 664 HA -0.14 -0.02 0.37 -0.75 4.34 3.81 1mqbB1 ALA 664 HB3 -0.17 0.05 0.02 -0.04 1.41 1.27 1mqbB1 GLY 665 H -0.10 0.38 -0.29 -0.55 8.43 7.87 1mqbB1 GLY 665 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.75 1mqbB1 GLY 665 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 1mqbB1 ILE 666 H -0.12 0.46 -0.11 -0.55 8.25 7.93 1mqbB1 ILE 666 HA -0.33 0.07 0.51 -0.75 4.18 3.67 1mqbB1 ILE 666 HB -0.12 0.08 0.16 -0.04 1.89 1.97 1mqbB1 ILE 666 HG12 0.16 -0.04 -0.01 -0.04 1.49 1.56 1mqbB1 ILE 666 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 1mqbB1 ILE 666 HG23 -0.38 -0.01 -0.20 -0.04 0.93 0.30 1mqbB1 ILE 666 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.91 1mqbB1 MET 667 H -0.29 0.50 -0.09 -0.55 8.47 8.04 1mqbB1 MET 667 HA -0.66 0.01 0.30 -0.75 4.52 3.42 1mqbB1 MET 667 HB2 -0.19 -0.11 0.04 -0.04 2.15 1.85 1mqbB1 MET 667 HB3 -0.15 0.21 0.14 -0.04 2.03 2.19 1mqbB1 MET 667 HG2 -0.09 0.03 -0.13 -0.04 2.63 2.40 1mqbB1 MET 667 HG3 -0.08 0.06 -0.12 -0.04 2.56 2.37 1mqbB1 MET 667 HE3 0.12 -0.03 -0.13 -0.04 2.10 2.02 1mqbB1 GLY 668 H -0.27 0.42 -0.37 -0.55 8.43 7.66 1mqbB1 GLY 668 HA2 -0.14 0.02 0.62 -0.51 4.01 3.99 1mqbB1 GLY 668 HA3 -0.10 0.17 0.30 -0.51 4.01 3.88 1mqbB1 GLN 669 H -0.76 0.40 -0.40 -0.55 8.47 7.17 1mqbB1 GLN 669 HA -1.05 0.06 0.71 -0.75 4.36 3.32 1mqbB1 GLN 669 HB2 -1.27 0.23 0.10 -0.04 2.15 1.17 1mqbB1 GLN 669 HB3 -0.71 -0.10 0.08 -0.04 2.02 1.26 1mqbB1 GLN 669 HG2 -1.53 -0.09 0.05 -0.04 2.40 0.79 1mqbB1 GLN 669 HG3 -0.60 0.21 0.11 -0.04 2.39 2.06 1mqbB1 GLN 669 HE21 0.09 -0.09 -0.03 -0.04 6.97 6.91 1mqbB1 GLN 669 HE22 -0.13 0.18 -0.09 -0.04 7.69 7.61 1mqbB1 PHE 670 H -0.57 0.32 -0.34 -0.55 8.34 7.19 1mqbB1 PHE 670 HA 0.06 0.09 0.75 -0.75 4.62 4.77 1mqbB1 PHE 670 HB2 -0.18 0.10 0.01 -0.04 3.15 3.04 1mqbB1 PHE 670 HB3 0.10 -0.12 -0.03 -0.04 3.06 2.97 1mqbB1 PHE 670 HD2 -0.45 0.03 -0.14 -0.04 7.28 6.68 1mqbB1 PHE 670 HE2 -0.91 -0.03 -0.18 -0.04 7.38 6.22 1mqbB1 PHE 670 HZ -1.71 -0.04 -0.16 -0.04 7.32 5.37 1mqbB1 SER 671 H 0.21 0.17 0.00 -0.55 8.46 8.30 1mqbB1 SER 671 HA -0.00 0.09 0.28 -0.75 4.49 4.10 1mqbB1 SER 671 HB2 0.02 0.19 0.05 -0.04 3.95 4.16 1mqbB1 SER 671 HB3 0.04 -0.03 0.10 -0.04 3.93 4.00 1mqbB1 HIS 672 H -0.07 0.42 0.05 -0.55 8.41 8.27 1mqbB1 HIS 672 HA -0.25 0.12 0.75 -0.75 4.63 4.50 1mqbB1 HIS 672 HB2 -1.59 0.12 -0.30 -0.04 3.26 1.45 1mqbB1 HIS 672 HB3 -0.63 0.00 -0.08 -0.04 3.20 2.44 1mqbB1 HIS 672 HD2 -0.25 0.09 0.05 -0.04 6.97 6.81 1mqbB1 HIS 672 HE1 -0.03 0.02 -0.24 -0.04 7.75 7.46 1mqbB1 HIS 673 H -0.73 0.17 0.14 -0.55 8.41 7.44 1mqbB1 HIS 673 HA -0.17 0.11 0.34 -0.75 4.63 4.16 1mqbB1 HIS 673 HB2 -0.29 0.02 0.12 -0.04 3.26 3.07 1mqbB1 HIS 673 HB3 -0.43 -0.03 0.10 -0.04 3.20 2.80 1mqbB1 HIS 673 HD2 -0.07 0.00 -0.11 -0.04 6.97 6.74 1mqbB1 HIS 673 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 1mqbB1 ASN 674 H 0.30 0.02 -0.28 -0.55 8.53 8.02 1mqbB1 ASN 674 HA -0.08 0.32 0.82 -0.75 4.76 5.07 1mqbB1 ASN 674 HB2 0.23 -0.12 0.09 -0.04 2.88 3.04 1mqbB1 ASN 674 HB3 0.04 0.07 0.28 -0.04 2.79 3.13 1mqbB1 ASN 674 HD21 0.11 -0.10 0.02 -0.04 7.03 7.01 1mqbB1 ASN 674 HD22 -0.03 0.52 0.11 -0.04 7.74 8.30 1mqbB1 ILE 675 H 0.03 0.48 -0.42 -0.55 8.25 7.79 1mqbB1 ILE 675 HA 0.10 0.13 0.85 -0.75 4.18 4.50 1mqbB1 ILE 675 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1mqbB1 ILE 675 HG12 -0.07 -0.23 -0.33 -0.04 1.49 0.81 1mqbB1 ILE 675 HG13 -0.20 0.01 -0.11 -0.04 1.21 0.88 1mqbB1 ILE 675 HG23 0.17 0.08 -0.10 -0.04 0.93 1.04 1mqbB1 ILE 675 HD13 0.02 0.08 -0.02 -0.04 0.88 0.92 1mqbB1 ILE 676 H 0.17 0.48 0.11 -0.55 8.25 8.46 1mqbB1 ILE 676 HA 0.01 -0.00 0.27 -0.75 4.18 3.71 1mqbB1 ILE 676 HB 0.07 0.05 -0.05 -0.04 1.89 1.91 1mqbB1 ILE 676 HG12 0.04 -0.07 -0.06 -0.04 1.49 1.36 1mqbB1 ILE 676 HG13 0.03 0.03 0.00 -0.04 1.21 1.23 1mqbB1 ILE 676 HG23 0.21 -0.01 -0.06 -0.04 0.93 1.03 1mqbB1 ILE 676 HD13 -0.02 0.03 -0.09 -0.04 0.88 0.77 1mqbB1 ARG 677 H 0.01 0.04 0.19 -0.55 8.46 8.14 1mqbB1 ARG 677 HA 0.00 0.25 0.64 -0.75 4.34 4.48 1mqbB1 ARG 677 HB2 -0.01 0.06 0.06 -0.04 1.90 1.97 1mqbB1 ARG 677 HB3 -0.00 -0.15 0.09 -0.04 1.80 1.70 1mqbB1 ARG 677 HG2 -0.00 0.04 -0.47 -0.04 1.67 1.19 1mqbB1 ARG 677 HG3 -0.01 0.10 0.03 -0.04 1.67 1.76 1mqbB1 ARG 677 HD2 -0.00 0.06 -0.05 -0.04 3.22 3.18 1mqbB1 ARG 677 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1mqbB1 LEU 678 H -0.02 0.34 0.15 -0.55 8.37 8.29 1mqbB1 LEU 678 HA -0.01 0.05 0.81 -0.75 4.35 4.44 1mqbB1 LEU 678 HB2 -0.06 -0.03 -0.06 -0.04 1.64 1.44 1mqbB1 LEU 678 HB3 -0.05 0.11 0.09 -0.04 1.64 1.75 1mqbB1 LEU 678 HG -0.03 -0.04 -0.24 -0.04 1.64 1.28 1mqbB1 LEU 678 HD13 -0.05 0.05 0.05 -0.04 0.93 0.93 1mqbB1 LEU 678 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 1mqbB1 GLU 679 H -0.00 0.43 0.31 -0.55 8.60 8.80 1mqbB1 GLU 679 HA 0.00 0.11 0.66 -0.75 4.29 4.31 1mqbB1 GLU 679 HB2 0.01 0.02 -0.12 -0.04 2.09 1.95 1mqbB1 GLU 679 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 1mqbB1 GLU 679 HG2 0.01 -0.07 -0.28 -0.04 2.34 1.96 1mqbB1 GLU 679 HG3 0.02 0.02 -0.29 -0.04 2.34 2.05 1mqbB1 GLY 680 H -0.01 0.39 0.22 -0.55 8.43 8.49 1mqbB1 GLY 680 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 1mqbB1 GLY 680 HA3 -0.00 0.10 0.35 -0.51 4.01 3.94 1mqbB1 VAL 681 H 0.00 0.51 0.31 -0.55 8.24 8.51 1mqbB1 VAL 681 HA -0.01 0.05 0.83 -0.75 4.13 4.25 1mqbB1 VAL 681 HB -0.02 0.08 0.06 -0.04 2.12 2.20 1mqbB1 VAL 681 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.66 1mqbB1 VAL 681 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.74 1mqbB1 ILE 682 H 0.04 0.53 0.26 -0.55 8.25 8.53 1mqbB1 ILE 682 HA 0.06 0.18 0.66 -0.75 4.18 4.32 1mqbB1 ILE 682 HB 0.09 0.01 0.13 -0.04 1.89 2.08 1mqbB1 ILE 682 HG12 0.03 -0.15 -0.17 -0.04 1.49 1.16 1mqbB1 ILE 682 HG13 0.03 0.03 0.00 -0.04 1.21 1.24 1mqbB1 ILE 682 HG23 0.05 -0.03 0.22 -0.04 0.93 1.13 1mqbB1 ILE 682 HD13 -0.05 0.01 -0.24 -0.04 0.88 0.56 1mqbB1 SER 683 H 0.04 0.17 0.03 -0.55 8.46 8.15 1mqbB1 SER 683 HA 0.03 0.15 0.44 -0.75 4.49 4.35 1mqbB1 SER 683 HB2 0.00 -0.06 0.15 -0.04 3.95 3.99 1mqbB1 SER 683 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 1mqbB1 LYS 684 H -0.02 0.13 0.05 -0.55 8.42 8.03 1mqbB1 LYS 684 HA -0.11 -0.01 0.36 -0.75 4.32 3.81 1mqbB1 LYS 684 HB2 -0.00 0.26 0.05 -0.04 1.87 2.14 1mqbB1 LYS 684 HB3 -0.24 -0.00 0.10 -0.04 1.79 1.60 1mqbB1 LYS 684 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1mqbB1 LYS 684 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 1mqbB1 LYS 684 HD2 -0.11 0.01 0.04 -0.04 1.69 1.59 1mqbB1 LYS 684 HD3 -0.12 -0.02 0.07 -0.04 1.68 1.57 1mqbB1 LYS 684 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1mqbB1 LYS 684 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1mqbB1 TYR 685 H 0.11 0.24 -0.97 -0.55 8.29 7.12 1mqbB1 TYR 685 HA -0.00 0.13 0.76 -0.75 4.56 4.70 1mqbB1 TYR 685 HB2 -0.04 0.03 -0.02 -0.04 3.06 2.99 1mqbB1 TYR 685 HB3 -0.04 0.10 0.04 -0.04 2.98 3.05 1mqbB1 TYR 685 HD2 -0.04 0.03 0.01 -0.04 7.15 7.11 1mqbB1 TYR 685 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1mqbB1 LYS 686 H 0.16 0.13 0.06 -0.55 8.42 8.21 1mqbB1 LYS 686 HA 0.09 0.04 0.47 -0.75 4.32 4.17 1mqbB1 LYS 686 HB2 0.08 0.01 -0.03 -0.04 1.87 1.88 1mqbB1 LYS 686 HB3 0.09 0.01 0.03 -0.04 1.79 1.88 1mqbB1 LYS 686 HG2 0.08 -0.01 -0.03 -0.04 1.46 1.46 1mqbB1 LYS 686 HG3 0.10 -0.00 -0.17 -0.04 1.46 1.35 1mqbB1 LYS 686 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.62 1mqbB1 LYS 686 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 1mqbB1 LYS 686 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1mqbB1 LYS 686 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1mqbB1 PRO 687 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1mqbB1 PRO 687 HB2 0.03 0.09 0.07 -0.04 2.28 2.43 1mqbB1 PRO 687 HB3 0.06 -0.02 0.06 -0.04 2.02 2.07 1mqbB1 PRO 687 HG2 0.02 0.12 0.19 -0.04 2.03 2.32 1mqbB1 PRO 687 HG3 0.04 -0.02 0.09 -0.04 2.03 2.10 1mqbB1 PRO 687 HD2 0.05 0.07 -0.34 -0.04 3.68 3.42 1mqbB1 PRO 687 HD3 0.06 0.04 0.13 -0.04 3.65 3.85 1mqbB1 MET 688 H -0.02 0.03 0.18 -0.55 8.47 8.11 1mqbB1 MET 688 HA 0.06 0.35 0.66 -0.75 4.52 4.83 1mqbB1 MET 688 HB2 -0.19 -0.16 0.15 -0.04 2.15 1.91 1mqbB1 MET 688 HB3 0.12 0.08 0.18 -0.04 2.03 2.37 1mqbB1 MET 688 HG2 -0.02 0.24 0.15 -0.04 2.63 2.95 1mqbB1 MET 688 HG3 -0.25 -0.10 0.12 -0.04 2.56 2.28 1mqbB1 MET 688 HE3 -0.29 -0.01 0.06 -0.04 2.10 1.82 1mqbB1 MET 689 H 0.12 0.54 0.39 -0.55 8.47 8.96 1mqbB1 MET 689 HA 0.25 0.42 0.83 -0.75 4.52 5.26 1mqbB1 MET 689 HB2 0.06 -0.11 -0.05 -0.04 2.15 2.00 1mqbB1 MET 689 HB3 0.09 -0.03 -0.17 -0.04 2.03 1.88 1mqbB1 MET 689 HG2 0.10 -0.02 -0.32 -0.04 2.63 2.35 1mqbB1 MET 689 HG3 0.06 0.19 -0.79 -0.04 2.56 1.98 1mqbB1 MET 689 HE3 -0.05 0.00 -0.17 -0.04 2.10 1.85 1mqbB1 ILE 690 H 0.14 0.67 0.27 -0.55 8.25 8.78 1mqbB1 ILE 690 HA -0.07 0.18 0.81 -0.75 4.18 4.34 1mqbB1 ILE 690 HB -0.17 -0.07 0.15 -0.04 1.89 1.76 1mqbB1 ILE 690 HG12 -0.36 0.06 0.02 -0.04 1.49 1.16 1mqbB1 ILE 690 HG13 -0.72 -0.03 -0.26 -0.04 1.21 0.16 1mqbB1 ILE 690 HG23 -0.11 0.00 -0.19 -0.04 0.93 0.59 1mqbB1 ILE 690 HD13 -0.87 0.02 -0.14 -0.04 0.88 -0.16 1mqbB1 ILE 691 H -0.01 0.63 0.17 -0.55 8.25 8.49 1mqbB1 ILE 691 HA 0.03 0.26 0.93 -0.75 4.18 4.65 1mqbB1 ILE 691 HB 0.01 -0.06 -0.06 -0.04 1.89 1.73 1mqbB1 ILE 691 HG12 0.02 -0.11 -0.39 -0.04 1.49 0.97 1mqbB1 ILE 691 HG13 0.01 0.03 -0.30 -0.04 1.21 0.90 1mqbB1 ILE 691 HG23 0.02 0.02 -0.24 -0.04 0.93 0.68 1mqbB1 ILE 691 HD13 0.03 0.01 -0.28 -0.04 0.88 0.60 1mqbB1 THR 692 H 0.04 0.70 0.34 -0.55 8.28 8.81 1mqbB1 THR 692 HA 0.02 0.10 1.03 -0.75 4.39 4.77 1mqbB1 THR 692 HB 0.03 0.07 0.13 -0.04 4.32 4.51 1mqbB1 THR 692 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.93 1mqbB1 GLU 693 H 0.02 0.41 0.24 -0.55 8.60 8.73 1mqbB1 GLU 693 HA 0.05 0.18 0.60 -0.75 4.29 4.37 1mqbB1 GLU 693 HB2 0.01 0.06 0.03 -0.04 2.09 2.16 1mqbB1 GLU 693 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1mqbB1 GLU 693 HG2 0.00 -0.08 0.18 -0.04 2.34 2.41 1mqbB1 GLU 693 HG3 -0.01 -0.03 -0.19 -0.04 2.34 2.06 1mqbB1 TYR 694 H 0.15 0.40 0.07 -0.55 8.29 8.36 1mqbB1 TYR 694 HA -0.00 0.03 0.39 -0.75 4.56 4.22 1mqbB1 TYR 694 HB2 0.01 -0.06 -0.36 -0.04 3.06 2.60 1mqbB1 TYR 694 HB3 -0.01 0.03 -0.13 -0.04 2.98 2.84 1mqbB1 TYR 694 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.96 1mqbB1 TYR 694 HE2 0.00 0.01 -0.08 -0.04 6.85 6.75 1mqbB1 MET 695 H -0.29 0.20 0.06 -0.55 8.47 7.89 1mqbB1 MET 695 HA -0.25 0.09 0.72 -0.75 4.52 4.33 1mqbB1 MET 695 HB2 -0.18 -0.03 0.11 -0.04 2.15 2.01 1mqbB1 MET 695 HB3 -0.20 0.09 -0.18 -0.04 2.03 1.70 1mqbB1 MET 695 HG2 -0.08 0.10 -0.31 -0.04 2.63 2.30 1mqbB1 MET 695 HG3 -0.09 0.01 -0.19 -0.04 2.56 2.24 1mqbB1 MET 695 HE3 -0.14 -0.04 -0.42 -0.04 2.10 1.46 1mqbB1 GLU 696 H -0.34 0.15 0.08 -0.55 8.60 7.94 1mqbB1 GLU 696 HA -0.96 0.07 0.06 -0.75 4.29 2.70 1mqbB1 GLU 696 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 1mqbB1 GLU 696 HB3 -0.07 0.04 0.07 -0.04 1.99 1.98 1mqbB1 GLU 696 HG2 -0.19 -0.15 0.12 -0.04 2.34 2.09 1mqbB1 GLU 696 HG3 -0.11 0.11 -0.24 -0.04 2.34 2.06 1mqbB1 ASN 697 H -0.31 0.38 -0.17 -0.55 8.53 7.88 1mqbB1 ASN 697 HA -0.17 0.18 0.84 -0.75 4.76 4.86 1mqbB1 ASN 697 HB2 -0.58 0.04 -0.34 -0.04 2.88 1.95 1mqbB1 ASN 697 HB3 -1.15 -0.01 -0.02 -0.04 2.79 1.58 1mqbB1 ASN 697 HD21 -0.12 -0.01 -0.19 -0.04 7.03 6.67 1mqbB1 ASN 697 HD22 -0.55 0.23 -0.43 -0.04 7.74 6.96 1mqbB1 GLY 698 H -0.25 0.45 0.02 -0.55 8.43 8.10 1mqbB1 GLY 698 HA2 -0.11 0.01 0.36 -0.51 4.01 3.77 1mqbB1 GLY 698 HA3 -0.04 0.01 0.32 -0.51 4.01 3.78 1mqbB1 ALA 699 H 0.00 0.08 0.22 -0.55 8.40 8.16 1mqbB1 ALA 699 HA -0.01 0.28 0.51 -0.75 4.34 4.37 1mqbB1 ALA 699 HB3 0.02 -0.03 0.19 -0.04 1.41 1.54 1mqbB1 LEU 700 H 0.02 0.57 0.39 -0.55 8.37 8.81 1mqbB1 LEU 700 HA 0.15 0.10 0.09 -0.75 4.35 3.94 1mqbB1 LEU 700 HB2 0.02 0.05 -0.08 -0.04 1.64 1.60 1mqbB1 LEU 700 HB3 0.04 0.06 0.14 -0.04 1.64 1.84 1mqbB1 LEU 700 HG 0.08 -0.03 -0.25 -0.04 1.64 1.40 1mqbB1 LEU 700 HD13 0.12 0.00 -0.10 -0.04 0.93 0.91 1mqbB1 LEU 700 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1mqbB1 ASP 701 H 0.07 0.12 -0.27 -0.55 8.40 7.77 1mqbB1 ASP 701 HA 0.10 0.12 0.36 -0.75 4.63 4.46 1mqbB1 ASP 701 HB2 0.13 0.16 -0.00 -0.04 2.71 2.95 1mqbB1 ASP 701 HB3 0.11 -0.17 -0.10 -0.04 2.70 2.50 1mqbB1 LYS 702 H 0.09 0.04 -0.22 -0.55 8.42 7.78 1mqbB1 LYS 702 HA 0.09 0.08 0.29 -0.75 4.32 4.01 1mqbB1 LYS 702 HB2 0.08 -0.10 0.10 -0.04 1.87 1.90 1mqbB1 LYS 702 HB3 0.11 0.14 0.00 -0.04 1.79 1.99 1mqbB1 LYS 702 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 1mqbB1 LYS 702 HG3 0.06 -0.04 0.02 -0.04 1.46 1.47 1mqbB1 LYS 702 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1mqbB1 LYS 702 HD3 0.07 0.03 -0.00 -0.04 1.68 1.73 1mqbB1 LYS 702 HE2 0.06 0.02 -0.04 -0.04 2.99 3.00 1mqbB1 LYS 702 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 1mqbB1 PHE 703 H 0.24 0.47 -0.20 -0.55 8.34 8.30 1mqbB1 PHE 703 HA 0.06 0.01 0.28 -0.75 4.62 4.22 1mqbB1 PHE 703 HB2 0.03 0.31 0.02 -0.04 3.15 3.47 1mqbB1 PHE 703 HB3 0.04 -0.02 0.01 -0.04 3.06 3.06 1mqbB1 PHE 703 HD2 0.05 0.00 -0.08 -0.04 7.28 7.22 1mqbB1 PHE 703 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1mqbB1 PHE 703 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.42 1mqbB1 LEU 704 H 0.16 0.51 -0.30 -0.55 8.37 8.18 1mqbB1 LEU 704 HA -0.02 0.01 0.41 -0.75 4.35 4.00 1mqbB1 LEU 704 HB2 0.09 0.16 0.01 -0.04 1.64 1.87 1mqbB1 LEU 704 HB3 0.14 -0.11 -0.14 -0.04 1.64 1.48 1mqbB1 LEU 704 HG 0.16 0.06 0.01 -0.04 1.64 1.83 1mqbB1 LEU 704 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1mqbB1 LEU 704 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1mqbB1 ARG 705 H 0.06 0.39 -0.25 -0.55 8.46 8.12 1mqbB1 ARG 705 HA 0.04 0.24 0.62 -0.75 4.34 4.48 1mqbB1 ARG 705 HB2 0.06 0.07 0.14 -0.04 1.90 2.13 1mqbB1 ARG 705 HB3 0.03 -0.10 -0.03 -0.04 1.80 1.66 1mqbB1 ARG 705 HG2 0.06 0.12 0.08 -0.04 1.67 1.89 1mqbB1 ARG 705 HG3 0.08 0.05 0.04 -0.04 1.67 1.80 1mqbB1 ARG 705 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 1mqbB1 ARG 705 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 1mqbB1 GLU 706 H -0.03 0.36 -0.33 -0.55 8.60 8.05 1mqbB1 GLU 706 HA -0.03 0.08 0.70 -0.75 4.29 4.28 1mqbB1 GLU 706 HB2 0.00 0.14 0.10 -0.04 2.09 2.29 1mqbB1 GLU 706 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 1mqbB1 GLU 706 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1mqbB1 GLU 706 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 1mqbB1 LYS 707 H -0.14 0.23 -0.53 -0.55 8.42 7.42 1mqbB1 LYS 707 HA -0.26 0.15 0.74 -0.75 4.32 4.19 1mqbB1 LYS 707 HB2 -0.32 0.06 0.10 -0.04 1.87 1.67 1mqbB1 LYS 707 HB3 -0.57 -0.12 0.11 -0.04 1.79 1.17 1mqbB1 LYS 707 HG2 -0.22 0.01 -0.56 -0.04 1.46 0.65 1mqbB1 LYS 707 HG3 -0.77 0.10 -0.06 -0.04 1.46 0.69 1mqbB1 LYS 707 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.50 1mqbB1 LYS 707 HD3 -0.26 -0.01 -0.02 -0.04 1.68 1.35 1mqbB1 LYS 707 HE2 -0.00 0.06 -0.08 -0.04 2.99 2.93 1mqbB1 LYS 707 HE3 0.20 -0.05 -0.05 -0.04 2.99 3.06 1mqbB1 ASP 708 H -0.20 0.16 -0.32 -0.55 8.40 7.49 1mqbB1 ASP 708 HA -0.85 0.01 0.42 -0.75 4.63 3.46 1mqbB1 ASP 708 HB2 -0.14 0.16 0.17 -0.04 2.71 2.85 1mqbB1 ASP 708 HB3 -0.20 -0.05 0.09 -0.04 2.70 2.50 1mqbB1 GLY 709 H -2.34 0.12 0.19 -0.55 8.43 5.86 1mqbB1 GLY 709 HA2 -0.39 -0.00 0.35 -0.51 4.01 3.45 1mqbB1 GLY 709 HA3 -0.34 0.10 0.45 -0.51 4.01 3.72 1mqbB1 GLU 710 H -0.57 0.38 -0.06 -0.55 8.60 7.80 1mqbB1 GLU 710 HA -0.22 0.09 0.07 -0.75 4.29 3.48 1mqbB1 GLU 710 HB2 -0.72 0.13 -0.01 -0.04 2.09 1.44 1mqbB1 GLU 710 HB3 -0.44 -0.10 0.02 -0.04 1.99 1.44 1mqbB1 GLU 710 HG2 -0.24 -0.06 -0.11 -0.04 2.34 1.89 1mqbB1 GLU 710 HG3 -0.35 0.23 -0.32 -0.04 2.34 1.86 1mqbB1 PHE 711 H 0.07 0.08 0.05 -0.55 8.34 7.98 1mqbB1 PHE 711 HA 0.05 0.15 0.95 -0.75 4.62 5.01 1mqbB1 PHE 711 HB2 0.12 0.02 -0.00 -0.04 3.15 3.25 1mqbB1 PHE 711 HB3 0.06 -0.09 0.11 -0.04 3.06 3.10 1mqbB1 PHE 711 HD2 0.13 -0.01 0.01 -0.04 7.28 7.37 1mqbB1 PHE 711 HE2 -0.08 0.02 -0.06 -0.04 7.38 7.21 1mqbB1 PHE 711 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 1mqbB1 SER 712 H 0.21 0.07 0.17 -0.55 8.46 8.36 1mqbB1 SER 712 HA 0.09 0.25 0.69 -0.75 4.49 4.76 1mqbB1 SER 712 HB2 0.05 0.04 0.16 -0.04 3.95 4.17 1mqbB1 SER 712 HB3 0.08 0.13 0.15 -0.04 3.93 4.24 1mqbB1 VAL 713 H 0.05 0.24 0.19 -0.55 8.24 8.17 1mqbB1 VAL 713 HA 0.02 0.16 0.31 -0.75 4.13 3.86 1mqbB1 VAL 713 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1mqbB1 VAL 713 HG13 0.00 0.03 0.00 -0.04 0.97 0.96 1mqbB1 VAL 713 HG23 0.02 0.06 0.15 -0.04 0.95 1.13 1mqbB1 LEU 714 H 0.03 0.07 -0.17 -0.55 8.37 7.75 1mqbB1 LEU 714 HA 0.01 0.11 0.43 -0.75 4.35 4.15 1mqbB1 LEU 714 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 1mqbB1 LEU 714 HB3 0.02 0.07 -0.04 -0.04 1.64 1.65 1mqbB1 LEU 714 HG 0.01 -0.01 0.05 -0.04 1.64 1.66 1mqbB1 LEU 714 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1mqbB1 LEU 714 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 1mqbB1 GLN 715 H 0.04 0.05 -0.19 -0.55 8.47 7.82 1mqbB1 GLN 715 HA -0.02 0.06 0.39 -0.75 4.36 4.04 1mqbB1 GLN 715 HB2 0.10 0.08 0.17 -0.04 2.15 2.46 1mqbB1 GLN 715 HB3 -0.11 0.06 0.05 -0.04 2.02 1.98 1mqbB1 GLN 715 HG2 0.02 0.07 0.05 -0.04 2.40 2.50 1mqbB1 GLN 715 HG3 0.05 -0.10 0.07 -0.04 2.39 2.38 1mqbB1 GLN 715 HE21 0.15 0.05 0.04 -0.04 6.97 7.18 1mqbB1 GLN 715 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 1mqbB1 LEU 716 H 0.00 0.37 -0.38 -0.55 8.37 7.82 1mqbB1 LEU 716 HA -0.09 0.04 0.29 -0.75 4.35 3.84 1mqbB1 LEU 716 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 1mqbB1 LEU 716 HB3 -0.11 -0.02 -0.10 -0.04 1.64 1.37 1mqbB1 LEU 716 HG 0.05 0.01 -0.12 -0.04 1.64 1.53 1mqbB1 LEU 716 HD13 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1mqbB1 LEU 716 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 1mqbB1 VAL 717 H -0.02 0.62 0.01 -0.55 8.24 8.30 1mqbB1 VAL 717 HA -0.01 -0.00 0.49 -0.75 4.13 3.86 1mqbB1 VAL 717 HB 0.00 0.06 0.19 -0.04 2.12 2.33 1mqbB1 VAL 717 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1mqbB1 VAL 717 HG23 -0.01 0.08 0.06 -0.04 0.95 1.05 1mqbB1 GLY 718 H -0.01 0.78 -0.14 -0.55 8.43 8.51 1mqbB1 GLY 718 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 1mqbB1 GLY 718 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 1mqbB1 MET 719 H -0.04 0.45 -0.23 -0.55 8.47 8.11 1mqbB1 MET 719 HA -0.02 0.04 0.42 -0.75 4.52 4.21 1mqbB1 MET 719 HB2 -0.05 0.18 0.16 -0.04 2.15 2.40 1mqbB1 MET 719 HB3 -0.03 -0.10 -0.02 -0.04 2.03 1.83 1mqbB1 MET 719 HG2 -0.07 0.18 0.08 -0.04 2.63 2.78 1mqbB1 MET 719 HG3 -0.10 0.15 0.11 -0.04 2.56 2.67 1mqbB1 MET 719 HE3 -0.10 -0.00 -0.02 -0.04 2.10 1.93 1mqbB1 LEU 720 H 0.01 0.49 -0.19 -0.55 8.37 8.13 1mqbB1 LEU 720 HA 0.11 -0.01 0.46 -0.75 4.35 4.16 1mqbB1 LEU 720 HB2 0.06 0.15 0.17 -0.04 1.64 1.98 1mqbB1 LEU 720 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 1mqbB1 LEU 720 HG -0.04 0.14 0.04 -0.04 1.64 1.74 1mqbB1 LEU 720 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1mqbB1 LEU 720 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 1mqbB1 ARG 721 H 0.06 0.63 -0.14 -0.55 8.46 8.46 1mqbB1 ARG 721 HA 0.08 -0.02 0.43 -0.75 4.34 4.08 1mqbB1 ARG 721 HB2 0.04 0.08 0.07 -0.04 1.90 2.05 1mqbB1 ARG 721 HB3 0.04 0.17 0.14 -0.04 1.80 2.11 1mqbB1 ARG 721 HG2 0.03 -0.06 0.05 -0.04 1.67 1.65 1mqbB1 ARG 721 HG3 0.02 0.00 -0.10 -0.04 1.67 1.56 1mqbB1 ARG 721 HD2 0.03 0.04 -0.10 -0.04 3.22 3.15 1mqbB1 ARG 721 HD3 0.04 -0.05 -0.40 -0.04 3.22 2.76 1mqbB1 GLY 722 H 0.05 0.56 -0.10 -0.55 8.43 8.39 1mqbB1 GLY 722 HA2 0.07 -0.02 0.51 -0.51 4.01 4.06 1mqbB1 GLY 722 HA3 0.05 0.10 0.33 -0.51 4.01 3.97 1mqbB1 ILE 723 H 0.09 0.50 -0.17 -0.55 8.25 8.11 1mqbB1 ILE 723 HA 0.02 0.04 0.46 -0.75 4.18 3.95 1mqbB1 ILE 723 HB 0.32 0.14 0.14 -0.04 1.89 2.45 1mqbB1 ILE 723 HG12 0.03 -0.08 -0.10 -0.04 1.49 1.29 1mqbB1 ILE 723 HG13 0.04 0.12 0.01 -0.04 1.21 1.35 1mqbB1 ILE 723 HG23 0.21 -0.03 -0.16 -0.04 0.93 0.91 1mqbB1 ILE 723 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.70 1mqbB1 ALA 724 H 0.13 0.75 -0.09 -0.55 8.40 8.64 1mqbB1 ALA 724 HA -0.39 -0.03 0.41 -0.75 4.34 3.58 1mqbB1 ALA 724 HB3 -0.15 0.04 0.07 -0.04 1.41 1.33 1mqbB1 ALA 725 H -0.00 0.51 -0.31 -0.55 8.40 8.05 1mqbB1 ALA 725 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 1mqbB1 ALA 725 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 1mqbB1 GLY 726 H -0.04 0.59 -0.10 -0.55 8.43 8.32 1mqbB1 GLY 726 HA2 -0.33 -0.06 0.42 -0.51 4.01 3.53 1mqbB1 GLY 726 HA3 -0.08 0.23 0.31 -0.51 4.01 3.96 1mqbB1 MET 727 H -0.31 0.51 -0.28 -0.55 8.47 7.84 1mqbB1 MET 727 HA -0.41 0.02 0.41 -0.75 4.52 3.79 1mqbB1 MET 727 HB2 -1.03 0.16 0.19 -0.04 2.15 1.43 1mqbB1 MET 727 HB3 -2.55 -0.10 -0.00 -0.04 2.03 -0.66 1mqbB1 MET 727 HG2 -0.27 0.19 -0.01 -0.04 2.63 2.49 1mqbB1 MET 727 HG3 -0.39 -0.03 -0.05 -0.04 2.56 2.05 1mqbB1 MET 727 HE3 -0.15 -0.02 0.03 -0.04 2.10 1.92 1mqbB1 LYS 728 H -0.32 0.76 0.02 -0.55 8.42 8.32 1mqbB1 LYS 728 HA -0.02 -0.12 0.47 -0.75 4.32 3.90 1mqbB1 LYS 728 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.84 1mqbB1 LYS 728 HB3 -0.05 0.18 0.15 -0.04 1.79 2.02 1mqbB1 LYS 728 HG2 -0.00 0.02 -0.16 -0.04 1.46 1.28 1mqbB1 LYS 728 HG3 0.04 -0.17 -0.06 -0.04 1.46 1.23 1mqbB1 LYS 728 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1mqbB1 LYS 728 HD3 0.03 0.08 -0.02 -0.04 1.68 1.72 1mqbB1 LYS 728 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1mqbB1 LYS 728 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1mqbB1 TYR 729 H -0.16 0.46 -0.43 -0.55 8.29 7.60 1mqbB1 TYR 729 HA -0.16 0.01 0.23 -0.75 4.56 3.88 1mqbB1 TYR 729 HB2 -0.51 -0.04 0.07 -0.04 3.06 2.54 1mqbB1 TYR 729 HB3 -0.77 0.13 0.15 -0.04 2.98 2.45 1mqbB1 TYR 729 HD2 -0.21 0.04 -0.11 -0.04 7.15 6.82 1mqbB1 TYR 729 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.65 1mqbB1 LEU 730 H -0.19 0.32 -0.23 -0.55 8.37 7.73 1mqbB1 LEU 730 HA -0.44 0.08 0.41 -0.75 4.35 3.65 1mqbB1 LEU 730 HB2 -0.17 0.02 0.20 -0.04 1.64 1.64 1mqbB1 LEU 730 HB3 -0.07 0.03 -0.08 -0.04 1.64 1.47 1mqbB1 LEU 730 HG -0.31 0.02 -0.04 -0.04 1.64 1.27 1mqbB1 LEU 730 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.89 1mqbB1 LEU 730 HD23 -0.78 -0.00 -0.12 -0.04 0.89 -0.05 1mqbB1 ALA 731 H -0.12 0.57 0.02 -0.55 8.40 8.33 1mqbB1 ALA 731 HA 0.03 0.04 0.60 -0.75 4.34 4.27 1mqbB1 ALA 731 HB3 0.08 -0.00 0.17 -0.04 1.41 1.62 1mqbB1 ASN 732 H -0.10 0.63 -0.08 -0.55 8.53 8.43 1mqbB1 ASN 732 HA -0.04 -0.01 0.48 -0.75 4.76 4.43 1mqbB1 ASN 732 HB2 -0.16 0.10 0.09 -0.04 2.88 2.88 1mqbB1 ASN 732 HB3 -0.08 -0.02 0.05 -0.04 2.79 2.70 1mqbB1 ASN 732 HD21 0.00 -0.10 -0.02 -0.04 7.03 6.87 1mqbB1 ASN 732 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 1mqbB1 MET 733 H -0.25 0.35 -0.43 -0.55 8.47 7.59 1mqbB1 MET 733 HA -0.08 0.08 0.74 -0.75 4.52 4.51 1mqbB1 MET 733 HB2 -0.18 0.06 0.10 -0.04 2.15 2.10 1mqbB1 MET 733 HB3 0.14 -0.03 0.11 -0.04 2.03 2.20 1mqbB1 MET 733 HG2 -0.96 0.16 0.02 -0.04 2.63 1.80 1mqbB1 MET 733 HG3 -0.56 -0.08 -0.04 -0.04 2.56 1.85 1mqbB1 MET 733 HE3 0.06 0.01 0.03 -0.04 2.10 2.16 1mqbB1 ASN 734 H -0.02 0.49 -0.47 -0.55 8.53 7.98 1mqbB1 ASN 734 HA 0.00 -0.00 0.38 -0.75 4.76 4.39 1mqbB1 ASN 734 HB2 -0.02 0.01 -0.39 -0.04 2.88 2.45 1mqbB1 ASN 734 HB3 -0.07 0.05 0.24 -0.04 2.79 2.97 1mqbB1 ASN 734 HD21 -0.01 -0.08 0.05 -0.04 7.03 6.95 1mqbB1 ASN 734 HD22 -0.01 0.12 0.07 -0.04 7.74 7.88 1mqbB1 TYR 735 H 0.14 0.57 -0.01 -0.55 8.29 8.43 1mqbB1 TYR 735 HA 0.04 0.26 0.88 -0.75 4.56 4.99 1mqbB1 TYR 735 HB2 -0.04 0.02 -0.09 -0.04 3.06 2.91 1mqbB1 TYR 735 HB3 0.08 -0.06 -0.30 -0.04 2.98 2.66 1mqbB1 TYR 735 HD2 0.11 0.05 -0.38 -0.04 7.15 6.89 1mqbB1 TYR 735 HE2 0.04 0.03 -0.11 -0.04 6.85 6.77 1mqbB1 VAL 736 H 0.11 0.64 0.15 -0.55 8.24 8.59 1mqbB1 VAL 736 HA 0.17 0.03 0.70 -0.75 4.13 4.28 1mqbB1 VAL 736 HB 0.09 0.06 -0.20 -0.04 2.12 2.03 1mqbB1 VAL 736 HG13 0.23 -0.09 -0.20 -0.04 0.97 0.87 1mqbB1 VAL 736 HG23 0.10 0.08 -0.14 -0.04 0.95 0.95 1mqbB1 HIS 737 H 0.24 0.08 0.04 -0.55 8.41 8.23 1mqbB1 HIS 737 HA 0.11 0.18 0.43 -0.75 4.63 4.59 1mqbB1 HIS 737 HB2 0.03 0.06 0.04 -0.04 3.26 3.35 1mqbB1 HIS 737 HB3 0.05 -0.14 0.08 -0.04 3.20 3.14 1mqbB1 HIS 737 HD2 -0.25 -0.00 -0.12 -0.04 6.97 6.55 1mqbB1 HIS 737 HE1 -0.23 0.12 0.01 -0.04 7.75 7.61 1mqbB1 ARG 738 H 0.22 -0.01 -0.03 -0.55 8.46 8.08 1mqbB1 ARG 738 HA 0.12 -0.06 0.26 -0.75 4.34 3.91 1mqbB1 ARG 738 HB2 -0.19 0.40 0.06 -0.04 1.90 2.14 1mqbB1 ARG 738 HB3 -0.47 -0.03 0.08 -0.04 1.80 1.34 1mqbB1 ARG 738 HG2 -0.39 -0.19 -0.11 -0.04 1.67 0.93 1mqbB1 ARG 738 HG3 -0.12 -0.01 -0.60 -0.04 1.67 0.90 1mqbB1 ARG 738 HD2 -0.51 -0.11 0.01 -0.04 3.22 2.57 1mqbB1 ARG 738 HD3 -0.27 0.23 -0.05 -0.04 3.22 3.09 1mqbB1 ASP 739 H 0.45 0.07 -0.74 -0.55 8.40 7.63 1mqbB1 ASP 739 HA 0.07 0.21 0.77 -0.75 4.63 4.93 1mqbB1 ASP 739 HB2 -0.01 0.05 -0.20 -0.04 2.71 2.50 1mqbB1 ASP 739 HB3 0.08 0.08 0.06 -0.04 2.70 2.88 1mqbB1 LEU 740 H 0.16 0.08 -0.15 -0.55 8.37 7.91 1mqbB1 LEU 740 HA -0.28 0.13 0.53 -0.75 4.35 3.98 1mqbB1 LEU 740 HB2 -0.07 -0.06 0.04 -0.04 1.64 1.50 1mqbB1 LEU 740 HB3 0.19 -0.00 0.08 -0.04 1.64 1.87 1mqbB1 LEU 740 HG 0.15 0.03 -0.55 -0.04 1.64 1.22 1mqbB1 LEU 740 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1mqbB1 LEU 740 HD23 0.34 0.02 -0.11 -0.04 0.89 1.10 1mqbB1 ALA 741 H -0.17 0.37 0.22 -0.55 8.40 8.28 1mqbB1 ALA 741 HA 0.01 0.18 0.65 -0.75 4.34 4.43 1mqbB1 ALA 741 HB3 -1.11 0.03 -0.18 -0.04 1.41 0.11 1mqbB1 ALA 742 H 0.21 0.25 0.12 -0.55 8.40 8.44 1mqbB1 ALA 742 HA 0.02 0.14 0.40 -0.75 4.34 4.15 1mqbB1 ALA 742 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 1mqbB1 ARG 743 H -0.09 0.15 -0.21 -0.55 8.46 7.76 1mqbB1 ARG 743 HA -0.01 -0.07 0.49 -0.75 4.34 4.00 1mqbB1 ARG 743 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 1mqbB1 ARG 743 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 1mqbB1 ARG 743 HG2 -0.31 -0.03 -0.03 -0.04 1.67 1.27 1mqbB1 ARG 743 HG3 -0.25 0.04 -0.19 -0.04 1.67 1.24 1mqbB1 ARG 743 HD2 -0.11 0.00 -0.09 -0.04 3.22 2.98 1mqbB1 ARG 743 HD3 -0.13 0.02 -0.04 -0.04 3.22 3.03 1mqbB1 ASN 744 H -0.13 0.31 -0.53 -0.55 8.53 7.62 1mqbB1 ASN 744 HA -0.08 0.12 0.74 -0.75 4.76 4.79 1mqbB1 ASN 744 HB2 -0.17 0.00 0.17 -0.04 2.88 2.83 1mqbB1 ASN 744 HB3 -0.12 0.10 0.17 -0.04 2.79 2.90 1mqbB1 ASN 744 HD21 -0.12 -0.09 -0.01 -0.04 7.03 6.77 1mqbB1 ASN 744 HD22 -0.11 0.57 0.15 -0.04 7.74 8.31 1mqbB1 ILE 745 H -0.05 0.33 -0.29 -0.55 8.25 7.68 1mqbB1 ILE 745 HA -0.07 0.28 0.86 -0.75 4.18 4.49 1mqbB1 ILE 745 HB -0.02 -0.03 0.15 -0.04 1.89 1.95 1mqbB1 ILE 745 HG12 -0.05 0.10 -0.14 -0.04 1.49 1.35 1mqbB1 ILE 745 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.01 1mqbB1 ILE 745 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.63 1mqbB1 ILE 745 HD13 -0.09 0.03 -0.14 -0.04 0.88 0.64 1mqbB1 LEU 746 H -0.06 0.57 0.19 -0.55 8.37 8.53 1mqbB1 LEU 746 HA -0.07 0.30 0.60 -0.75 4.35 4.42 1mqbB1 LEU 746 HB2 -0.07 0.01 0.01 -0.04 1.64 1.55 1mqbB1 LEU 746 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 1mqbB1 LEU 746 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 1mqbB1 LEU 746 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1mqbB1 LEU 746 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 1mqbB1 VAL 747 H -0.17 0.66 0.13 -0.55 8.24 8.31 1mqbB1 VAL 747 HA -0.15 0.41 0.94 -0.75 4.13 4.58 1mqbB1 VAL 747 HB -0.52 -0.03 -0.29 -0.04 2.12 1.24 1mqbB1 VAL 747 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.56 1mqbB1 VAL 747 HG23 -0.06 0.07 -0.24 -0.04 0.95 0.68 1mqbB1 ASN 748 H -0.18 0.32 0.12 -0.55 8.53 8.24 1mqbB1 ASN 748 HA -0.24 0.03 0.77 -0.75 4.76 4.58 1mqbB1 ASN 748 HB2 -0.12 -0.06 0.22 -0.04 2.88 2.88 1mqbB1 ASN 748 HB3 -0.15 0.10 -0.01 -0.04 2.79 2.69 1mqbB1 ASN 748 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.94 1mqbB1 ASN 748 HD22 -0.09 0.09 0.00 -0.04 7.74 7.70 1mqbB1 SER 749 H -0.09 0.17 0.13 -0.55 8.46 8.13 1mqbB1 SER 749 HA -0.06 0.20 0.43 -0.75 4.49 4.31 1mqbB1 SER 749 HB2 0.01 0.07 0.11 -0.04 3.95 4.11 1mqbB1 SER 749 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1mqbB1 ASN 750 H -0.06 -0.02 -0.24 -0.55 8.53 7.66 1mqbB1 ASN 750 HA -0.01 0.26 0.81 -0.75 4.76 5.07 1mqbB1 ASN 750 HB2 -0.03 -0.08 0.02 -0.04 2.88 2.75 1mqbB1 ASN 750 HB3 -0.01 0.06 0.12 -0.04 2.79 2.92 1mqbB1 ASN 750 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1mqbB1 ASN 750 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 1mqbB1 LEU 751 H -0.09 0.42 -0.44 -0.55 8.37 7.71 1mqbB1 LEU 751 HA -0.12 0.11 0.20 -0.75 4.35 3.79 1mqbB1 LEU 751 HB2 -0.08 0.18 0.11 -0.04 1.64 1.81 1mqbB1 LEU 751 HB3 -0.14 -0.03 0.14 -0.04 1.64 1.56 1mqbB1 LEU 751 HG -0.04 0.00 -0.42 -0.04 1.64 1.14 1mqbB1 LEU 751 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1mqbB1 LEU 751 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.68 1mqbB1 VAL 752 H -0.09 -0.13 -0.39 -0.55 8.24 7.08 1mqbB1 VAL 752 HA -0.05 0.12 0.54 -0.75 4.13 3.98 1mqbB1 VAL 752 HB -0.13 -0.15 0.03 -0.04 2.12 1.83 1mqbB1 VAL 752 HG13 -0.30 0.03 -0.15 -0.04 0.97 0.51 1mqbB1 VAL 752 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1mqbB1 CYS 753 H -0.05 0.16 0.18 -0.55 8.50 8.23 1mqbB1 CYS 753 HA -0.08 0.36 0.83 -0.75 4.58 4.94 1mqbB1 CYS 753 HB2 -0.01 0.02 0.08 -0.04 2.97 3.01 1mqbB1 CYS 753 HB3 -0.02 -0.05 -0.08 -0.04 2.97 2.77 1mqbB1 LYS 754 H -0.06 0.45 0.21 -0.55 8.42 8.47 1mqbB1 LYS 754 HA -0.04 0.29 0.79 -0.75 4.32 4.62 1mqbB1 LYS 754 HB2 -0.05 -0.09 -0.15 -0.04 1.87 1.54 1mqbB1 LYS 754 HB3 -0.02 -0.05 -0.54 -0.04 1.79 1.14 1mqbB1 LYS 754 HG2 -0.14 0.19 -0.25 -0.04 1.46 1.22 1mqbB1 LYS 754 HG3 -0.13 -0.06 -0.58 -0.04 1.46 0.66 1mqbB1 LYS 754 HD2 -0.08 -0.11 -0.25 -0.04 1.69 1.21 1mqbB1 LYS 754 HD3 -0.08 0.14 -0.43 -0.04 1.68 1.27 1mqbB1 LYS 754 HE2 -0.22 -0.05 -0.16 -0.04 2.99 2.51 1mqbB1 LYS 754 HE3 -0.12 -0.10 -0.14 -0.04 2.99 2.59 1mqbB1 VAL 755 H -0.02 0.58 0.30 -0.55 8.24 8.56 1mqbB1 VAL 755 HA -0.13 0.08 0.64 -0.75 4.13 3.96 1mqbB1 VAL 755 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 1mqbB1 VAL 755 HG13 -0.39 0.01 -0.08 -0.04 0.97 0.47 1mqbB1 VAL 755 HG23 -0.11 0.02 0.07 -0.04 0.95 0.88 1mqbB1 SER 756 H -0.20 0.53 0.38 -0.55 8.46 8.62 1mqbB1 SER 756 HA 0.02 0.10 0.73 -0.75 4.49 4.59 1mqbB1 SER 756 HB2 -0.02 0.03 -0.20 -0.04 3.95 3.72 1mqbB1 SER 756 HB3 -0.07 0.12 -0.11 -0.04 3.93 3.83 1mqbB1 ASP 757 H -0.02 0.10 0.10 -0.55 8.40 8.02 1mqbB1 ASP 757 HA -0.02 -0.06 0.42 -0.75 4.63 4.22 1mqbB1 ASP 757 HB2 -0.04 -0.01 -0.02 -0.04 2.71 2.59 1mqbB1 ASP 757 HB3 -0.05 0.18 0.17 -0.04 2.70 2.96 1mqbB1 PHE 758 H 0.15 0.12 0.04 -0.55 8.34 8.09 1mqbB1 PHE 758 HA -0.30 0.22 0.70 -0.75 4.62 4.48 1mqbB1 PHE 758 HB2 -0.04 0.03 0.08 -0.04 3.15 3.18 1mqbB1 PHE 758 HB3 -0.04 0.07 0.11 -0.04 3.06 3.15 1mqbB1 PHE 758 HD2 -0.01 -0.04 -0.11 -0.04 7.28 7.07 1mqbB1 PHE 758 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1mqbB1 PHE 758 HZ -0.01 0.00 -0.14 -0.04 7.32 7.13 1mqbB1 GLY 759 H -0.00 -0.02 -0.35 -0.55 8.43 7.51 1mqbB1 GLY 759 HA2 0.06 0.06 0.32 -0.51 4.01 3.93 1mqbB1 GLY 759 HA3 0.06 -0.01 0.25 -0.51 4.01 3.80 1mqbB1 LEU 760 H -0.10 0.08 -0.31 -0.55 8.37 7.49 1mqbB1 LEU 760 HA -0.03 0.18 0.75 -0.75 4.35 4.50 1mqbB1 LEU 760 HB2 -0.10 0.01 -0.06 -0.04 1.64 1.44 1mqbB1 LEU 760 HB3 -0.13 -0.00 0.05 -0.04 1.64 1.52 1mqbB1 LEU 760 HG -0.03 -0.11 -0.10 -0.04 1.64 1.36 1mqbB1 LEU 760 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1mqbB1 LEU 760 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1mqbB1 SER 761 H -0.01 0.54 -0.16 -0.55 8.46 8.28 1mqbB1 SER 761 HA -0.01 0.20 0.63 -0.75 4.49 4.56 1mqbB1 SER 761 HB2 0.22 -0.00 -0.05 -0.04 3.95 4.07 1mqbB1 SER 761 HB3 -0.20 -0.12 0.12 -0.04 3.93 3.69 1mqbB1 ARG 762 H 0.08 0.34 0.26 -0.55 8.46 8.60 1mqbB1 ARG 762 HA 0.07 0.19 0.95 -0.75 4.34 4.80 1mqbB1 ARG 762 HB2 -0.01 0.06 -0.15 -0.04 1.90 1.75 1mqbB1 ARG 762 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1mqbB1 ARG 762 HG2 -0.04 0.04 -0.14 -0.04 1.67 1.49 1mqbB1 ARG 762 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1mqbB1 ARG 762 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.15 1mqbB1 ARG 762 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1mqbB1 VAL 763 H -0.20 0.11 0.17 -0.55 8.24 7.77 1mqbB1 VAL 763 HA -0.62 0.29 0.82 -0.75 4.13 3.88 1mqbB1 VAL 763 HB -0.18 -0.06 0.14 -0.04 2.12 1.97 1mqbB1 VAL 763 HG13 -0.17 0.06 0.00 -0.04 0.97 0.82 1mqbB1 VAL 763 HG23 -0.54 0.01 0.06 -0.04 0.95 0.44 1mqbB1 LEU 764 H -0.14 0.47 0.17 -0.55 8.37 8.32 1mqbB1 LEU 764 HA -0.00 0.09 -0.05 -0.75 4.35 3.64 1mqbB1 LEU 764 HB2 -0.03 0.11 0.07 -0.04 1.64 1.76 1mqbB1 LEU 764 HB3 0.00 -0.02 0.07 -0.04 1.64 1.66 1mqbB1 LEU 764 HG 0.04 0.00 -0.19 -0.04 1.64 1.45 1mqbB1 LEU 764 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 1mqbB1 LEU 764 HD23 0.06 -0.03 0.06 -0.04 0.89 0.95 1mqbB1 LYS 778 HA 0.02 -0.04 0.20 -0.75 4.32 3.75 1mqbB1 LYS 778 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 1mqbB1 LYS 778 HB3 0.05 0.01 -0.03 -0.04 1.79 1.77 1mqbB1 LYS 778 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 1mqbB1 LYS 778 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 1mqbB1 LYS 778 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 1mqbB1 LYS 778 HD3 0.06 0.02 -0.08 -0.04 1.68 1.64 1mqbB1 LYS 778 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1mqbB1 LYS 778 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1mqbB1 ILE 779 H 0.05 0.16 0.12 -0.55 8.25 8.04 1mqbB1 ILE 779 HA 0.07 0.23 0.82 -0.75 4.18 4.55 1mqbB1 ILE 779 HB 0.09 -0.05 -0.10 -0.04 1.89 1.80 1mqbB1 ILE 779 HG12 0.31 -0.03 -0.04 -0.04 1.49 1.69 1mqbB1 ILE 779 HG13 0.09 0.10 0.09 -0.04 1.21 1.46 1mqbB1 ILE 779 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 1mqbB1 ILE 779 HD13 0.15 0.01 -0.12 -0.04 0.88 0.88 1mqbB1 PRO 780 HA 0.21 0.08 0.69 -0.51 4.44 4.92 1mqbB1 PRO 780 HB2 0.38 -0.08 0.08 -0.04 2.28 2.61 1mqbB1 PRO 780 HB3 0.05 0.05 0.05 -0.04 2.02 2.12 1mqbB1 PRO 780 HG2 0.23 0.01 0.09 -0.04 2.03 2.32 1mqbB1 PRO 780 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 1mqbB1 PRO 780 HD2 0.14 0.13 0.16 -0.04 3.68 4.07 1mqbB1 PRO 780 HD3 0.06 0.19 0.13 -0.04 3.65 3.99 1mqbB1 ILE 781 H 0.15 0.27 0.07 -0.55 8.25 8.19 1mqbB1 ILE 781 HA 0.07 0.08 -0.02 -0.75 4.18 3.55 1mqbB1 ILE 781 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 1mqbB1 ILE 781 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 1mqbB1 ILE 781 HG13 0.01 0.03 -0.03 -0.04 1.21 1.17 1mqbB1 ILE 781 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 1mqbB1 ILE 781 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1mqbB1 ARG 782 H 0.11 0.05 -0.14 -0.55 8.46 7.93 1mqbB1 ARG 782 HA -0.16 0.18 0.34 -0.75 4.34 3.94 1mqbB1 ARG 782 HB2 -0.22 0.05 0.02 -0.04 1.90 1.72 1mqbB1 ARG 782 HB3 -0.20 -0.06 0.01 -0.04 1.80 1.50 1mqbB1 ARG 782 HG2 -0.82 -0.08 -0.13 -0.04 1.67 0.60 1mqbB1 ARG 782 HG3 -0.94 0.03 -0.12 -0.04 1.67 0.61 1mqbB1 ARG 782 HD2 -0.05 -0.12 -0.05 -0.04 3.22 2.96 1mqbB1 ARG 782 HD3 -0.14 -0.05 -0.06 -0.04 3.22 2.93 1mqbB1 TRP 783 H 0.51 0.33 -0.30 -0.55 7.97 7.95 1mqbB1 TRP 783 HA 0.24 0.16 0.84 -0.75 4.62 5.11 1mqbB1 TRP 783 HB2 0.14 0.04 -0.01 -0.04 3.23 3.35 1mqbB1 TRP 783 HB3 0.19 0.08 0.10 -0.04 3.23 3.56 1mqbB1 TRP 783 HD1 0.13 0.11 0.16 -0.04 7.22 7.59 1mqbB1 TRP 783 HE1 0.09 -0.14 0.03 -0.04 10.20 10.13 1mqbB1 TRP 783 HE3 0.08 0.01 -0.18 -0.04 7.59 7.46 1mqbB1 TRP 783 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.44 1mqbB1 TRP 783 HZ3 0.06 -0.02 -0.08 -0.04 7.13 7.05 1mqbB1 TRP 783 HH2 0.06 0.03 -0.04 -0.04 7.19 7.20 1mqbB1 THR 784 H 0.21 0.41 -0.17 -0.55 8.28 8.18 1mqbB1 THR 784 HA 0.22 0.01 0.53 -0.75 4.39 4.40 1mqbB1 THR 784 HB 0.03 0.06 0.00 -0.04 4.32 4.37 1mqbB1 THR 784 HG23 0.12 0.01 -0.14 -0.04 1.22 1.18 1mqbB1 ALA 785 H -0.13 0.08 0.19 -0.55 8.40 7.99 1mqbB1 ALA 785 HA -2.42 0.22 0.48 -0.75 4.34 1.87 1mqbB1 ALA 785 HB3 -0.22 0.01 0.18 -0.04 1.41 1.33 1mqbB1 PRO 786 HA -0.38 0.08 0.43 -0.51 4.44 4.06 1mqbB1 PRO 786 HB2 -0.27 0.02 0.05 -0.04 2.28 2.03 1mqbB1 PRO 786 HB3 -0.34 0.10 0.11 -0.04 2.02 1.85 1mqbB1 PRO 786 HG2 -0.35 -0.02 0.17 -0.04 2.03 1.79 1mqbB1 PRO 786 HG3 -0.40 0.17 0.10 -0.04 2.03 1.86 1mqbB1 PRO 786 HD2 -1.48 0.13 0.25 -0.04 3.68 2.54 1mqbB1 PRO 786 HD3 -2.13 0.26 0.22 -0.04 3.65 1.96 1mqbB1 GLU 787 H -0.27 0.25 -0.03 -0.55 8.60 8.00 1mqbB1 GLU 787 HA -0.14 0.05 0.46 -0.75 4.29 3.90 1mqbB1 GLU 787 HB2 0.10 0.00 0.15 -0.04 2.09 2.30 1mqbB1 GLU 787 HB3 -0.03 0.08 0.15 -0.04 1.99 2.15 1mqbB1 GLU 787 HG2 -0.12 0.10 -0.38 -0.04 2.34 1.90 1mqbB1 GLU 787 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1mqbB1 ALA 788 H -0.31 0.42 -0.72 -0.55 8.40 7.25 1mqbB1 ALA 788 HA -0.43 -0.16 0.66 -0.75 4.34 3.66 1mqbB1 ALA 788 HB3 -0.70 0.07 -0.13 -0.04 1.41 0.62 1mqbB1 ILE 789 H -0.27 0.33 0.03 -0.55 8.25 7.80 1mqbB1 ILE 789 HA -0.09 0.10 0.57 -0.75 4.18 3.99 1mqbB1 ILE 789 HB -0.21 0.02 0.13 -0.04 1.89 1.79 1mqbB1 ILE 789 HG12 -0.05 -0.07 -0.05 -0.04 1.49 1.27 1mqbB1 ILE 789 HG13 -0.13 -0.01 -0.12 -0.04 1.21 0.90 1mqbB1 ILE 789 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 1mqbB1 ILE 789 HD13 -0.17 0.04 -0.07 -0.04 0.88 0.64 1mqbB1 SER 790 H -0.31 0.50 0.00 -0.55 8.46 8.11 1mqbB1 SER 790 HA -0.22 0.09 0.34 -0.75 4.49 3.95 1mqbB1 SER 790 HB2 -0.62 0.00 0.00 -0.04 3.95 3.29 1mqbB1 SER 790 HB3 -0.37 -0.02 0.06 -0.04 3.93 3.57 1mqbB1 TYR 791 H -0.34 0.13 -0.11 -0.55 8.29 7.43 1mqbB1 TYR 791 HA -0.06 0.14 0.44 -0.75 4.56 4.33 1mqbB1 TYR 791 HB2 -0.10 0.16 0.11 -0.04 3.06 3.19 1mqbB1 TYR 791 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 1mqbB1 TYR 791 HD2 -0.06 0.04 -0.00 -0.04 7.15 7.08 1mqbB1 TYR 791 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.74 1mqbB1 ARG 792 H -0.15 0.01 -0.48 -0.55 8.46 7.28 1mqbB1 ARG 792 HA -0.29 0.35 0.31 -0.75 4.34 3.95 1mqbB1 ARG 792 HB2 0.00 0.02 -0.43 -0.04 1.90 1.45 1mqbB1 ARG 792 HB3 0.02 0.07 0.21 -0.04 1.80 2.06 1mqbB1 ARG 792 HG2 0.20 -0.08 0.09 -0.04 1.67 1.85 1mqbB1 ARG 792 HG3 0.11 0.05 -0.00 -0.04 1.67 1.79 1mqbB1 ARG 792 HD2 0.14 -0.04 0.00 -0.04 3.22 3.28 1mqbB1 ARG 792 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.24 1mqbB1 LYS 793 H -0.20 0.27 -0.04 -0.55 8.42 7.90 1mqbB1 LYS 793 HA -0.05 0.19 0.76 -0.75 4.32 4.47 1mqbB1 LYS 793 HB2 -0.03 0.04 0.05 -0.04 1.87 1.88 1mqbB1 LYS 793 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.63 1mqbB1 LYS 793 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1mqbB1 LYS 793 HG3 -0.00 0.14 -0.23 -0.04 1.46 1.32 1mqbB1 LYS 793 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1mqbB1 LYS 793 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.55 1mqbB1 LYS 793 HE2 -0.16 -0.02 -0.00 -0.04 2.99 2.76 1mqbB1 LYS 793 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1mqbB1 PHE 794 H 0.07 0.35 0.10 -0.55 8.34 8.32 1mqbB1 PHE 794 HA 0.06 0.02 0.69 -0.75 4.62 4.64 1mqbB1 PHE 794 HB2 0.05 0.09 0.07 -0.04 3.15 3.32 1mqbB1 PHE 794 HB3 0.07 -0.09 -0.04 -0.04 3.06 2.97 1mqbB1 PHE 794 HD2 0.06 -0.02 -0.00 -0.04 7.28 7.28 1mqbB1 PHE 794 HE2 0.04 0.03 -0.05 -0.04 7.38 7.36 1mqbB1 PHE 794 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 1mqbB1 THR 795 H 0.25 0.25 0.25 -0.55 8.28 8.49 1mqbB1 THR 795 HA 0.11 0.17 0.60 -0.75 4.39 4.52 1mqbB1 THR 795 HB 0.07 0.15 -0.38 -0.04 4.32 4.12 1mqbB1 THR 795 HG23 0.08 -0.22 -0.06 -0.04 1.22 0.98 1mqbB1 SER 796 H 0.11 0.27 0.17 -0.55 8.46 8.46 1mqbB1 SER 796 HA 0.22 0.07 0.67 -0.75 4.49 4.70 1mqbB1 SER 796 HB2 0.10 0.03 0.17 -0.04 3.95 4.21 1mqbB1 SER 796 HB3 0.16 -0.00 0.02 -0.04 3.93 4.06 1mqbB1 ALA 797 H 0.08 0.10 -0.18 -0.55 8.40 7.86 1mqbB1 ALA 797 HA -0.01 0.18 0.52 -0.75 4.34 4.27 1mqbB1 ALA 797 HB3 0.05 0.06 0.05 -0.04 1.41 1.53 1mqbB1 SER 798 H 0.14 0.03 -0.28 -0.55 8.46 7.80 1mqbB1 SER 798 HA 0.17 0.07 0.58 -0.75 4.49 4.56 1mqbB1 SER 798 HB2 0.14 -0.04 0.30 -0.04 3.95 4.31 1mqbB1 SER 798 HB3 0.27 0.02 0.30 -0.04 3.93 4.48 1mqbB1 ASP 799 H 0.27 0.37 0.03 -0.55 8.40 8.52 1mqbB1 ASP 799 HA 0.35 -0.01 0.48 -0.75 4.63 4.70 1mqbB1 ASP 799 HB2 0.45 0.24 0.26 -0.04 2.71 3.63 1mqbB1 ASP 799 HB3 0.54 0.01 0.03 -0.04 2.70 3.24 1mqbB1 VAL 800 H 0.11 0.28 -0.36 -0.55 8.24 7.72 1mqbB1 VAL 800 HA -0.18 -0.03 0.53 -0.75 4.13 3.69 1mqbB1 VAL 800 HB -0.09 0.14 0.21 -0.04 2.12 2.34 1mqbB1 VAL 800 HG13 -0.17 0.07 -0.05 -0.04 0.97 0.78 1mqbB1 VAL 800 HG23 -1.03 0.05 0.01 -0.04 0.95 -0.06 1mqbB1 TRP 801 H 0.38 0.35 -0.14 -0.55 7.97 8.01 1mqbB1 TRP 801 HA 0.28 0.27 0.53 -0.75 4.62 4.95 1mqbB1 TRP 801 HB2 0.15 0.05 0.26 -0.04 3.23 3.64 1mqbB1 TRP 801 HB3 0.18 0.10 0.32 -0.04 3.23 3.79 1mqbB1 TRP 801 HD1 0.19 0.21 -0.55 -0.04 7.22 7.04 1mqbB1 TRP 801 HE1 -0.09 0.04 -0.36 -0.04 10.20 9.75 1mqbB1 TRP 801 HE3 0.14 0.11 0.05 -0.04 7.59 7.86 1mqbB1 TRP 801 HZ2 -0.26 -0.01 -0.03 -0.04 7.44 7.10 1mqbB1 TRP 801 HZ3 0.08 0.25 -0.21 -0.04 7.13 7.21 1mqbB1 TRP 801 HH2 -0.07 0.03 0.04 -0.04 7.19 7.15 1mqbB1 SER 802 H 0.54 0.31 -0.02 -0.55 8.46 8.75 1mqbB1 SER 802 HA 0.54 0.15 0.44 -0.75 4.49 4.87 1mqbB1 SER 802 HB2 0.39 0.05 0.20 -0.04 3.95 4.55 1mqbB1 SER 802 HB3 0.39 0.22 0.16 -0.04 3.93 4.65 1mqbB1 PHE 803 H 0.44 0.44 -0.39 -0.55 8.34 8.28 1mqbB1 PHE 803 HA 0.19 -0.07 0.31 -0.75 4.62 4.29 1mqbB1 PHE 803 HB2 0.42 -0.02 0.07 -0.04 3.15 3.58 1mqbB1 PHE 803 HB3 0.10 0.19 0.13 -0.04 3.06 3.43 1mqbB1 PHE 803 HD2 0.06 0.06 -0.16 -0.04 7.28 7.20 1mqbB1 PHE 803 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.28 1mqbB1 PHE 803 HZ 0.04 0.05 -0.06 -0.04 7.32 7.31 1mqbB1 GLY 804 H 0.11 0.61 -0.25 -0.55 8.43 8.35 1mqbB1 GLY 804 HA2 -0.42 -0.05 0.57 -0.51 4.01 3.61 1mqbB1 GLY 804 HA3 -0.58 0.18 0.34 -0.51 4.01 3.44 1mqbB1 ILE 805 H 0.29 0.43 -0.20 -0.55 8.25 8.21 1mqbB1 ILE 805 HA 0.33 0.04 0.39 -0.75 4.18 4.19 1mqbB1 ILE 805 HB 0.34 0.14 0.19 -0.04 1.89 2.51 1mqbB1 ILE 805 HG12 0.23 0.14 -0.01 -0.04 1.49 1.81 1mqbB1 ILE 805 HG13 0.12 0.04 0.11 -0.04 1.21 1.43 1mqbB1 ILE 805 HG23 -0.32 -0.04 -0.02 -0.04 0.93 0.51 1mqbB1 ILE 805 HD13 -0.37 -0.02 -0.05 -0.04 0.88 0.40 1mqbB1 VAL 806 H 0.15 0.64 -0.04 -0.55 8.24 8.45 1mqbB1 VAL 806 HA 0.18 -0.12 0.42 -0.75 4.13 3.85 1mqbB1 VAL 806 HB -0.19 0.16 0.10 -0.04 2.12 2.14 1mqbB1 VAL 806 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 1mqbB1 VAL 806 HG23 0.18 0.03 -0.17 -0.04 0.95 0.95 1mqbB1 MET 807 H -0.40 0.86 -0.11 -0.55 8.47 8.28 1mqbB1 MET 807 HA -0.24 -0.06 0.39 -0.75 4.52 3.86 1mqbB1 MET 807 HB2 -0.27 0.25 0.16 -0.04 2.15 2.25 1mqbB1 MET 807 HB3 -0.18 -0.08 -0.01 -0.04 2.03 1.72 1mqbB1 MET 807 HG2 -0.44 -0.11 0.03 -0.04 2.63 2.07 1mqbB1 MET 807 HG3 -1.06 0.28 0.08 -0.04 2.56 1.82 1mqbB1 MET 807 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.95 1mqbB1 TRP 808 H 0.22 0.42 -0.46 -0.55 7.97 7.60 1mqbB1 TRP 808 HA -0.02 0.00 0.33 -0.75 4.62 4.18 1mqbB1 TRP 808 HB2 0.21 0.08 0.09 -0.04 3.23 3.57 1mqbB1 TRP 808 HB3 0.02 0.11 0.19 -0.04 3.23 3.50 1mqbB1 TRP 808 HD1 0.22 0.00 -0.10 -0.04 7.22 7.30 1mqbB1 TRP 808 HE1 0.06 0.48 -0.09 -0.04 10.20 10.61 1mqbB1 TRP 808 HE3 -0.18 0.08 -0.20 -0.04 7.59 7.24 1mqbB1 TRP 808 HZ2 0.14 0.02 -0.06 -0.04 7.44 7.51 1mqbB1 TRP 808 HZ3 -0.35 0.07 -0.72 -0.04 7.13 6.09 1mqbB1 TRP 808 HH2 -0.58 -0.01 -0.11 -0.04 7.19 6.45 1mqbB1 GLU 809 H 0.29 0.70 0.10 -0.55 8.60 9.14 1mqbB1 GLU 809 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1mqbB1 GLU 809 HB2 0.16 0.08 0.20 -0.04 2.09 2.49 1mqbB1 GLU 809 HB3 0.14 -0.13 -0.00 -0.04 1.99 1.96 1mqbB1 GLU 809 HG2 0.30 0.23 0.07 -0.04 2.34 2.89 1mqbB1 GLU 809 HG3 0.33 0.20 0.06 -0.04 2.34 2.89 1mqbB1 VAL 810 H -0.04 0.60 -0.39 -0.55 8.24 7.86 1mqbB1 VAL 810 HA -0.11 0.01 0.45 -0.75 4.13 3.73 1mqbB1 VAL 810 HB -0.11 0.15 0.11 -0.04 2.12 2.24 1mqbB1 VAL 810 HG13 -0.14 0.00 -0.18 -0.04 0.97 0.62 1mqbB1 VAL 810 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 1mqbB1 MET 811 H -0.17 0.64 0.05 -0.55 8.47 8.45 1mqbB1 MET 811 HA -0.26 0.03 0.40 -0.75 4.52 3.94 1mqbB1 MET 811 HB2 -0.18 0.07 0.10 -0.04 2.15 2.10 1mqbB1 MET 811 HB3 -0.14 -0.02 0.12 -0.04 2.03 1.95 1mqbB1 MET 811 HG2 -0.10 0.21 0.07 -0.04 2.63 2.77 1mqbB1 MET 811 HG3 -0.07 -0.08 -0.00 -0.04 2.56 2.37 1mqbB1 MET 811 HE3 -0.07 -0.00 0.06 -0.04 2.10 2.05 1mqbB1 THR 812 H -0.32 0.14 -0.84 -0.55 8.28 6.71 1mqbB1 THR 812 HA -0.24 0.10 0.63 -0.75 4.39 4.12 1mqbB1 THR 812 HB -0.83 0.50 0.07 -0.04 4.32 4.02 1mqbB1 THR 812 HG23 -0.63 -0.03 -0.04 -0.04 1.22 0.49 1mqbB1 TYR 813 H -0.31 0.32 -0.23 -0.55 8.29 7.52 1mqbB1 TYR 813 HA -0.04 0.04 0.27 -0.75 4.56 4.08 1mqbB1 TYR 813 HB2 -0.08 0.12 -0.11 -0.04 3.06 2.95 1mqbB1 TYR 813 HB3 -0.06 0.09 0.19 -0.04 2.98 3.16 1mqbB1 TYR 813 HD2 -0.05 0.13 -0.10 -0.04 7.15 7.10 1mqbB1 TYR 813 HE2 0.06 0.05 -0.02 -0.04 6.85 6.91 1mqbB1 GLY 814 H -0.06 0.72 0.05 -0.55 8.43 8.60 1mqbB1 GLY 814 HA2 0.07 -0.09 0.24 -0.51 4.01 3.72 1mqbB1 GLY 814 HA3 0.07 0.14 0.41 -0.51 4.01 4.12 1mqbB1 GLU 815 H -0.09 0.14 -0.37 -0.55 8.60 7.74 1mqbB1 GLU 815 HA 0.08 0.02 0.58 -0.75 4.29 4.21 1mqbB1 GLU 815 HB2 -0.09 0.13 0.06 -0.04 2.09 2.15 1mqbB1 GLU 815 HB3 -0.44 -0.04 -0.04 -0.04 1.99 1.42 1mqbB1 GLU 815 HG2 0.33 -0.03 -0.05 -0.04 2.34 2.55 1mqbB1 GLU 815 HG3 0.24 0.13 -0.22 -0.04 2.34 2.44 1mqbB1 ARG 816 H 0.14 0.11 0.13 -0.55 8.46 8.28 1mqbB1 ARG 816 HA 0.15 0.06 0.51 -0.75 4.34 4.31 1mqbB1 ARG 816 HB2 0.13 -0.00 0.10 -0.04 1.90 2.09 1mqbB1 ARG 816 HB3 0.13 -0.10 0.12 -0.04 1.80 1.91 1mqbB1 ARG 816 HG2 0.04 0.24 -0.20 -0.04 1.67 1.72 1mqbB1 ARG 816 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 1mqbB1 ARG 816 HD2 0.13 -0.07 -0.02 -0.04 3.22 3.22 1mqbB1 ARG 816 HD3 0.11 -0.01 -0.09 -0.04 3.22 3.18 1mqbB1 PRO 817 HA -0.83 -0.01 0.38 -0.51 4.44 3.48 1mqbB1 PRO 817 HB2 -0.72 -0.02 0.04 -0.04 2.28 1.54 1mqbB1 PRO 817 HB3 -0.83 0.09 0.06 -0.04 2.02 1.30 1mqbB1 PRO 817 HG2 -0.65 -0.05 0.03 -0.04 2.03 1.32 1mqbB1 PRO 817 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1mqbB1 PRO 817 HD2 -0.09 0.02 0.16 -0.04 3.68 3.74 1mqbB1 PRO 817 HD3 0.19 0.26 0.28 -0.04 3.65 4.34 1mqbB1 TYR 818 H -1.82 0.11 0.16 -0.55 8.29 6.19 1mqbB1 TYR 818 HA -1.25 -0.02 0.28 -0.75 4.56 2.82 1mqbB1 TYR 818 HB2 -0.34 0.27 -0.06 -0.04 3.06 2.88 1mqbB1 TYR 818 HB3 -0.23 -0.10 0.10 -0.04 2.98 2.71 1mqbB1 TYR 818 HD2 -0.34 0.03 -0.20 -0.04 7.15 6.60 1mqbB1 TYR 818 HE2 -0.31 0.19 -0.06 -0.04 6.85 6.63 1mqbB1 TRP 819 H -0.88 0.43 -0.28 -0.55 7.97 6.70 1mqbB1 TRP 819 HA 0.10 0.04 0.27 -0.75 4.62 4.28 1mqbB1 TRP 819 HB2 0.05 -0.01 -0.05 -0.04 3.23 3.18 1mqbB1 TRP 819 HB3 0.07 -0.01 0.12 -0.04 3.23 3.37 1mqbB1 TRP 819 HD1 0.15 0.01 0.02 -0.04 7.22 7.36 1mqbB1 TRP 819 HE1 0.33 0.04 -0.03 -0.04 10.20 10.50 1mqbB1 TRP 819 HE3 0.04 0.11 -0.31 -0.04 7.59 7.38 1mqbB1 TRP 819 HZ2 0.34 0.07 -0.02 -0.04 7.44 7.80 1mqbB1 TRP 819 HZ3 0.09 0.03 -0.07 -0.04 7.13 7.14 1mqbB1 TRP 819 HH2 0.29 0.05 -0.01 -0.04 7.19 7.48 1mqbB1 GLU 820 H 0.35 0.04 0.14 -0.55 8.60 8.58 1mqbB1 GLU 820 HA 0.11 0.22 0.62 -0.75 4.29 4.48 1mqbB1 GLU 820 HB2 0.10 -0.03 0.10 -0.04 2.09 2.22 1mqbB1 GLU 820 HB3 0.07 -0.02 0.15 -0.04 1.99 2.15 1mqbB1 GLU 820 HG2 0.08 -0.01 0.00 -0.04 2.34 2.37 1mqbB1 GLU 820 HG3 0.11 0.07 -0.10 -0.04 2.34 2.38 1mqbB1 LEU 821 H 0.18 0.54 -0.16 -0.55 8.37 8.37 1mqbB1 LEU 821 HA -0.01 -0.07 0.57 -0.75 4.35 4.08 1mqbB1 LEU 821 HB2 0.04 0.23 0.08 -0.04 1.64 1.95 1mqbB1 LEU 821 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.47 1mqbB1 LEU 821 HG -0.08 -0.10 -0.05 -0.04 1.64 1.38 1mqbB1 LEU 821 HD13 0.11 0.01 -0.03 -0.04 0.93 0.97 1mqbB1 LEU 821 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1mqbB1 SER 822 H -0.13 -0.00 0.15 -0.55 8.46 7.93 1mqbB1 SER 822 HA -0.04 0.22 0.61 -0.75 4.49 4.52 1mqbB1 SER 822 HB2 -0.08 -0.06 0.18 -0.04 3.95 3.95 1mqbB1 SER 822 HB3 -0.10 0.14 0.14 -0.04 3.93 4.07 1mqbB1 ASN 823 H -0.03 0.18 0.13 -0.55 8.53 8.26 1mqbB1 ASN 823 HA -0.09 0.17 0.54 -0.75 4.76 4.62 1mqbB1 ASN 823 HB2 0.01 -0.01 0.19 -0.04 2.88 3.02 1mqbB1 ASN 823 HB3 -0.01 0.04 0.06 -0.04 2.79 2.83 1mqbB1 ASN 823 HD21 0.07 0.05 0.05 -0.04 7.03 7.16 1mqbB1 ASN 823 HD22 0.04 0.03 0.08 -0.04 7.74 7.84 1mqbB1 HIS 824 H 0.03 0.13 -0.01 -0.55 8.41 8.01 1mqbB1 HIS 824 HA -0.06 0.09 0.33 -0.75 4.63 4.23 1mqbB1 HIS 824 HB2 -0.04 0.07 0.08 -0.04 3.26 3.34 1mqbB1 HIS 824 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 1mqbB1 HIS 824 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 1mqbB1 HIS 824 HE1 -0.04 0.03 -0.09 -0.04 7.75 7.61 1mqbB1 GLU 825 H -0.42 -0.01 -0.51 -0.55 8.60 7.12 1mqbB1 GLU 825 HA -0.18 0.05 0.34 -0.75 4.29 3.74 1mqbB1 GLU 825 HB2 -0.23 0.02 0.12 -0.04 2.09 1.96 1mqbB1 GLU 825 HB3 -0.18 0.08 -0.01 -0.04 1.99 1.84 1mqbB1 GLU 825 HG2 -0.26 0.06 0.03 -0.04 2.34 2.13 1mqbB1 GLU 825 HG3 -0.74 -0.07 0.02 -0.04 2.34 1.51 1mqbB1 VAL 826 H -0.20 0.46 -0.19 -0.55 8.24 7.75 1mqbB1 VAL 826 HA -0.40 0.02 0.42 -0.75 4.13 3.42 1mqbB1 VAL 826 HB -0.27 0.11 0.16 -0.04 2.12 2.08 1mqbB1 VAL 826 HG13 -0.81 -0.02 -0.20 -0.04 0.97 -0.10 1mqbB1 VAL 826 HG23 -0.33 0.08 -0.05 -0.04 0.95 0.61 1mqbB1 MET 827 H -0.14 0.46 -0.14 -0.55 8.47 8.10 1mqbB1 MET 827 HA -0.15 0.06 0.28 -0.75 4.52 3.95 1mqbB1 MET 827 HB2 -0.05 0.06 0.10 -0.04 2.15 2.22 1mqbB1 MET 827 HB3 -0.09 -0.02 -0.02 -0.04 2.03 1.85 1mqbB1 MET 827 HG2 -0.12 0.03 -0.03 -0.04 2.63 2.47 1mqbB1 MET 827 HG3 -0.11 0.02 -0.04 -0.04 2.56 2.39 1mqbB1 MET 827 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 1mqbB1 LYS 828 H -0.02 0.56 -0.06 -0.55 8.42 8.34 1mqbB1 LYS 828 HA -0.03 -0.00 0.47 -0.75 4.32 4.01 1mqbB1 LYS 828 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1mqbB1 LYS 828 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 1mqbB1 LYS 828 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.31 1mqbB1 LYS 828 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.35 1mqbB1 LYS 828 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 1mqbB1 LYS 828 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1mqbB1 LYS 828 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1mqbB1 LYS 828 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1mqbB1 ALA 829 H -0.09 0.65 -0.11 -0.55 8.40 8.31 1mqbB1 ALA 829 HA -0.02 -0.04 0.32 -0.75 4.34 3.84 1mqbB1 ALA 829 HB3 -0.13 0.03 0.09 -0.04 1.41 1.35 1mqbB1 ILE 830 H -0.07 0.52 -0.21 -0.55 8.25 7.94 1mqbB1 ILE 830 HA 0.07 0.17 0.53 -0.75 4.18 4.20 1mqbB1 ILE 830 HB -0.11 0.09 0.21 -0.04 1.89 2.03 1mqbB1 ILE 830 HG12 -0.20 0.15 -0.02 -0.04 1.49 1.38 1mqbB1 ILE 830 HG13 -0.11 -0.03 -0.05 -0.04 1.21 0.98 1mqbB1 ILE 830 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.71 1mqbB1 ILE 830 HD13 0.15 0.02 -0.00 -0.04 0.88 1.02 1mqbB1 ASN 831 H -0.05 0.63 0.07 -0.55 8.53 8.64 1mqbB1 ASN 831 HA -0.03 -0.01 0.49 -0.75 4.76 4.45 1mqbB1 ASN 831 HB2 -0.03 0.11 0.21 -0.04 2.88 3.12 1mqbB1 ASN 831 HB3 -0.03 -0.07 0.07 -0.04 2.79 2.72 1mqbB1 ASN 831 HD21 -0.10 -0.07 -0.04 -0.04 7.03 6.78 1mqbB1 ASN 831 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.58 1mqbB1 ASP 832 H 0.02 0.44 -0.30 -0.55 8.40 8.01 1mqbB1 ASP 832 HA 0.03 0.05 0.64 -0.75 4.63 4.60 1mqbB1 ASP 832 HB2 0.04 0.08 0.06 -0.04 2.71 2.86 1mqbB1 ASP 832 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 1mqbB1 GLY 833 H 0.06 0.62 -0.47 -0.55 8.43 8.09 1mqbB1 GLY 833 HA2 0.08 0.07 0.31 -0.51 4.01 3.97 1mqbB1 GLY 833 HA3 0.07 -0.04 0.50 -0.51 4.01 4.03 1mqbB1 PHE 834 H 0.19 0.65 0.03 -0.55 8.34 8.66 1mqbB1 PHE 834 HA 0.03 0.02 0.66 -0.75 4.62 4.58 1mqbB1 PHE 834 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 1mqbB1 PHE 834 HB3 -0.00 -0.06 -0.18 -0.04 3.06 2.78 1mqbB1 PHE 834 HD2 0.07 -0.02 -0.15 -0.04 7.28 7.13 1mqbB1 PHE 834 HE2 0.10 -0.07 -0.10 -0.04 7.38 7.27 1mqbB1 PHE 834 HZ 0.41 -0.06 -0.06 -0.04 7.32 7.57 1mqbB1 ARG 835 H -0.52 0.22 0.13 -0.55 8.46 7.73 1mqbB1 ARG 835 HA -0.54 0.12 0.52 -0.75 4.34 3.68 1mqbB1 ARG 835 HB2 -0.11 -0.03 -0.00 -0.04 1.90 1.71 1mqbB1 ARG 835 HB3 -0.11 0.02 0.02 -0.04 1.80 1.69 1mqbB1 ARG 835 HG2 -0.04 0.05 -0.31 -0.04 1.67 1.33 1mqbB1 ARG 835 HG3 0.05 -0.04 -0.07 -0.04 1.67 1.56 1mqbB1 ARG 835 HD2 -0.32 -0.06 0.04 -0.04 3.22 2.83 1mqbB1 ARG 835 HD3 -0.13 0.30 0.07 -0.04 3.22 3.42 1mqbB1 LEU 836 H -1.06 0.10 0.02 -0.55 8.37 6.89 1mqbB1 LEU 836 HA -0.53 0.02 0.38 -0.75 4.35 3.47 1mqbB1 LEU 836 HB2 -1.04 0.01 0.03 -0.04 1.64 0.59 1mqbB1 LEU 836 HB3 -1.46 0.09 0.04 -0.04 1.64 0.26 1mqbB1 LEU 836 HG -1.52 0.01 0.02 -0.04 1.64 0.10 1mqbB1 LEU 836 HD13 -2.03 0.01 0.00 -0.04 0.93 -1.13 1mqbB1 LEU 836 HD23 -1.94 -0.00 0.03 -0.04 0.89 -1.06 1mqbB1 PRO 837 HA 0.13 0.11 0.58 -0.51 4.44 4.75 1mqbB1 PRO 837 HB2 0.12 0.07 0.02 -0.04 2.28 2.45 1mqbB1 PRO 837 HB3 0.14 0.01 0.08 -0.04 2.02 2.21 1mqbB1 PRO 837 HG2 0.48 0.08 -0.09 -0.04 2.03 2.46 1mqbB1 PRO 837 HG3 0.40 -0.01 0.03 -0.04 2.03 2.41 1mqbB1 PRO 837 HD2 0.39 0.02 0.15 -0.04 3.68 4.20 1mqbB1 PRO 837 HD3 0.40 0.12 0.18 -0.04 3.65 4.31 1mqbB1 THR 838 H -0.36 0.04 0.10 -0.55 8.28 7.51 1mqbB1 THR 838 HA -0.57 0.07 0.24 -0.75 4.39 3.37 1mqbB1 THR 838 HB -1.49 -0.06 0.08 -0.04 4.32 2.81 1mqbB1 THR 838 HG23 -0.27 -0.03 0.05 -0.04 1.22 0.94 1mqbB1 PRO 839 HA -0.10 0.04 0.55 -0.51 4.44 4.42 1mqbB1 PRO 839 HB2 -0.16 0.10 -0.13 -0.04 2.28 2.05 1mqbB1 PRO 839 HB3 -0.36 0.04 -0.08 -0.04 2.02 1.57 1mqbB1 PRO 839 HG2 -0.20 -0.02 -0.01 -0.04 2.03 1.76 1mqbB1 PRO 839 HG3 -0.67 0.07 0.01 -0.04 2.03 1.40 1mqbB1 PRO 839 HD2 -0.03 0.00 0.15 -0.04 3.68 3.76 1mqbB1 PRO 839 HD3 0.20 0.15 0.14 -0.04 3.65 4.10 1mqbB1 MET 840 H -0.06 0.09 0.12 -0.55 8.47 8.09 1mqbB1 MET 840 HA -0.03 0.01 0.44 -0.75 4.52 4.18 1mqbB1 MET 840 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.24 1mqbB1 MET 840 HB3 -0.02 0.04 0.09 -0.04 2.03 2.10 1mqbB1 MET 840 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 1mqbB1 MET 840 HG3 -0.02 -0.05 0.09 -0.04 2.56 2.54 1mqbB1 MET 840 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 1mqbB1 ASP 841 H -0.03 0.09 0.17 -0.55 8.40 8.09 1mqbB1 ASP 841 HA -0.01 0.01 0.29 -0.75 4.63 4.15 1mqbB1 ASP 841 HB2 0.00 0.19 -0.21 -0.04 2.71 2.65 1mqbB1 ASP 841 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 1mqbB1 CYS 842 H -0.05 0.32 -0.42 -0.55 8.50 7.80 1mqbB1 CYS 842 HA -0.03 0.11 0.66 -0.75 4.58 4.58 1mqbB1 CYS 842 HB2 -0.06 0.06 -0.03 -0.04 2.97 2.89 1mqbB1 CYS 842 HB3 -0.05 -0.03 0.06 -0.04 2.97 2.92 1mqbB1 PRO 843 HA 0.01 0.19 0.47 -0.51 4.44 4.59 1mqbB1 PRO 843 HB2 0.01 -0.27 0.04 -0.04 2.28 2.02 1mqbB1 PRO 843 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1mqbB1 PRO 843 HG2 -0.00 -0.06 0.15 -0.04 2.03 2.08 1mqbB1 PRO 843 HG3 0.00 0.32 0.21 -0.04 2.03 2.52 1mqbB1 PRO 843 HD2 -0.01 0.01 0.29 -0.04 3.68 3.93 1mqbB1 PRO 843 HD3 -0.01 0.43 0.35 -0.04 3.65 4.38 1mqbB1 SER 844 H 0.02 0.26 0.12 -0.55 8.46 8.32 1mqbB1 SER 844 HA 0.10 0.13 0.31 -0.75 4.49 4.27 1mqbB1 SER 844 HB2 0.03 -0.01 -0.11 -0.04 3.95 3.82 1mqbB1 SER 844 HB3 0.05 0.05 0.09 -0.04 3.93 4.09 1mqbB1 ALA 845 H 0.01 0.13 -0.14 -0.55 8.40 7.86 1mqbB1 ALA 845 HA -0.01 0.11 0.63 -0.75 4.34 4.32 1mqbB1 ALA 845 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1mqbB1 ILE 846 H 0.01 0.14 -0.30 -0.55 8.25 7.56 1mqbB1 ILE 846 HA -0.03 0.07 0.54 -0.75 4.18 4.00 1mqbB1 ILE 846 HB 0.01 0.20 0.12 -0.04 1.89 2.18 1mqbB1 ILE 846 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1mqbB1 ILE 846 HG13 -0.02 0.05 0.03 -0.04 1.21 1.23 1mqbB1 ILE 846 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.73 1mqbB1 ILE 846 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1mqbB1 TYR 847 H 0.11 0.59 -0.06 -0.55 8.29 8.38 1mqbB1 TYR 847 HA -0.08 0.05 0.40 -0.75 4.56 4.17 1mqbB1 TYR 847 HB2 -0.01 0.08 0.02 -0.04 3.06 3.11 1mqbB1 TYR 847 HB3 -0.02 0.02 0.05 -0.04 2.98 2.99 1mqbB1 TYR 847 HD2 0.03 0.00 -0.06 -0.04 7.15 7.08 1mqbB1 TYR 847 HE2 0.16 0.07 -0.19 -0.04 6.85 6.85 1mqbB1 GLN 848 H 0.01 0.75 -0.20 -0.55 8.47 8.48 1mqbB1 GLN 848 HA -0.21 -0.01 0.35 -0.75 4.36 3.74 1mqbB1 GLN 848 HB2 -0.02 0.15 0.19 -0.04 2.15 2.42 1mqbB1 GLN 848 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 1mqbB1 GLN 848 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 1mqbB1 GLN 848 HG3 -0.09 -0.03 -0.02 -0.04 2.39 2.21 1mqbB1 GLN 848 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1mqbB1 GLN 848 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.60 1mqbB1 LEU 849 H -0.12 0.44 -0.44 -0.55 8.37 7.70 1mqbB1 LEU 849 HA -0.15 -0.02 0.42 -0.75 4.35 3.84 1mqbB1 LEU 849 HB2 -0.07 0.03 0.11 -0.04 1.64 1.66 1mqbB1 LEU 849 HB3 -0.10 0.13 0.18 -0.04 1.64 1.80 1mqbB1 LEU 849 HG -0.07 0.01 -0.30 -0.04 1.64 1.25 1mqbB1 LEU 849 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.79 1mqbB1 LEU 849 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1mqbB1 MET 850 H -0.29 0.72 0.03 -0.55 8.47 8.39 1mqbB1 MET 850 HA -0.76 -0.03 0.57 -0.75 4.52 3.55 1mqbB1 MET 850 HB2 -0.31 0.12 0.17 -0.04 2.15 2.09 1mqbB1 MET 850 HB3 -0.73 0.10 0.08 -0.04 2.03 1.44 1mqbB1 MET 850 HG2 -1.63 -0.02 -0.07 -0.04 2.63 0.87 1mqbB1 MET 850 HG3 -0.51 0.01 0.07 -0.04 2.56 2.09 1mqbB1 MET 850 HE3 0.01 -0.01 -0.23 -0.04 2.10 1.82 1mqbB1 MET 851 H -0.61 0.59 -0.24 -0.55 8.47 7.66 1mqbB1 MET 851 HA -0.34 0.01 0.22 -0.75 4.52 3.66 1mqbB1 MET 851 HB2 -0.32 0.19 0.16 -0.04 2.15 2.14 1mqbB1 MET 851 HB3 -0.18 -0.07 -0.02 -0.04 2.03 1.71 1mqbB1 MET 851 HG2 -1.07 0.14 -0.02 -0.04 2.63 1.63 1mqbB1 MET 851 HG3 -0.42 -0.07 -0.04 -0.04 2.56 1.99 1mqbB1 MET 851 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1mqbB1 GLN 852 H -0.29 0.41 -0.14 -0.55 8.47 7.90 1mqbB1 GLN 852 HA -0.11 -0.02 0.30 -0.75 4.36 3.78 1mqbB1 GLN 852 HB2 -0.16 0.09 0.16 -0.04 2.15 2.21 1mqbB1 GLN 852 HB3 -0.10 -0.01 0.11 -0.04 2.02 1.98 1mqbB1 GLN 852 HG2 -0.08 -0.05 0.05 -0.04 2.40 2.27 1mqbB1 GLN 852 HG3 -0.13 0.22 0.11 -0.04 2.39 2.55 1mqbB1 GLN 852 HE21 -0.05 -0.06 -0.04 -0.04 6.97 6.78 1mqbB1 GLN 852 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.55 1mqbB1 CYS 853 H -0.41 0.49 -0.27 -0.55 8.50 7.77 1mqbB1 CYS 853 HA -0.13 -0.03 0.56 -0.75 4.58 4.22 1mqbB1 CYS 853 HB2 -0.70 0.10 0.17 -0.04 2.97 2.50 1mqbB1 CYS 853 HB3 -0.18 0.18 0.08 -0.04 2.97 3.01 1mqbB1 TRP 854 H -0.37 0.44 -0.37 -0.55 7.97 7.13 1mqbB1 TRP 854 HA -1.02 0.07 0.73 -0.75 4.62 3.64 1mqbB1 TRP 854 HB2 -0.42 0.10 0.08 -0.04 3.23 2.96 1mqbB1 TRP 854 HB3 -0.72 -0.08 0.11 -0.04 3.23 2.49 1mqbB1 TRP 854 HD1 -1.76 0.03 -0.13 -0.04 7.22 5.33 1mqbB1 TRP 854 HE1 -0.58 -0.06 -0.16 -0.04 10.20 9.36 1mqbB1 TRP 854 HE3 -0.35 0.01 -0.10 -0.04 7.59 7.11 1mqbB1 TRP 854 HZ2 -0.31 0.00 -0.35 -0.04 7.44 6.75 1mqbB1 TRP 854 HZ3 -0.16 0.17 -0.13 -0.04 7.13 6.97 1mqbB1 TRP 854 HH2 -0.25 -0.01 -0.12 -0.04 7.19 6.78 1mqbB1 GLN 855 H 0.04 0.29 -0.35 -0.55 8.47 7.90 1mqbB1 GLN 855 HA 0.12 -0.05 0.39 -0.75 4.36 4.06 1mqbB1 GLN 855 HB2 0.07 0.11 -0.10 -0.04 2.15 2.19 1mqbB1 GLN 855 HB3 0.07 -0.19 -0.06 -0.04 2.02 1.80 1mqbB1 GLN 855 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 1mqbB1 GLN 855 HG3 -0.01 0.19 0.07 -0.04 2.39 2.59 1mqbB1 GLN 855 HE21 0.02 -0.04 0.00 -0.04 6.97 6.90 1mqbB1 GLN 855 HE22 0.04 -0.04 0.03 -0.04 7.69 7.67 1mqbB1 GLN 856 H 0.15 0.08 0.17 -0.55 8.47 8.33 1mqbB1 GLN 856 HA 0.22 0.11 0.44 -0.75 4.36 4.38 1mqbB1 GLN 856 HB2 0.12 0.10 0.16 -0.04 2.15 2.49 1mqbB1 GLN 856 HB3 0.08 -0.10 0.10 -0.04 2.02 2.06 1mqbB1 GLN 856 HG2 0.05 0.02 0.01 -0.04 2.40 2.45 1mqbB1 GLN 856 HG3 0.05 -0.09 -0.09 -0.04 2.39 2.22 1mqbB1 GLN 856 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.85 1mqbB1 GLN 856 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 1mqbB1 GLU 857 H 0.08 0.07 -0.10 -0.55 8.60 8.11 1mqbB1 GLU 857 HA 0.06 0.05 0.57 -0.75 4.29 4.20 1mqbB1 GLU 857 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 1mqbB1 GLU 857 HB3 0.04 -0.11 0.04 -0.04 1.99 1.91 1mqbB1 GLU 857 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1mqbB1 GLU 857 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1mqbB1 ARG 858 H 0.06 0.19 0.20 -0.55 8.46 8.35 1mqbB1 ARG 858 HA 0.11 0.25 0.28 -0.75 4.34 4.23 1mqbB1 ARG 858 HB2 0.07 -0.07 0.02 -0.04 1.90 1.87 1mqbB1 ARG 858 HB3 0.05 0.06 0.12 -0.04 1.80 1.99 1mqbB1 ARG 858 HG2 0.03 -0.11 0.03 -0.04 1.67 1.59 1mqbB1 ARG 858 HG3 0.03 -0.02 -0.17 -0.04 1.67 1.47 1mqbB1 ARG 858 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1mqbB1 ARG 858 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1mqbB1 ALA 859 H 0.03 0.02 -0.35 -0.55 8.40 7.56 1mqbB1 ALA 859 HA 0.02 0.06 0.35 -0.75 4.34 4.02 1mqbB1 ALA 859 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 1mqbB1 ARG 860 H 0.03 0.38 -0.41 -0.55 8.46 7.91 1mqbB1 ARG 860 HA 0.00 0.09 0.54 -0.75 4.34 4.22 1mqbB1 ARG 860 HB2 0.03 0.04 0.05 -0.04 1.90 1.97 1mqbB1 ARG 860 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1mqbB1 ARG 860 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 1mqbB1 ARG 860 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 1mqbB1 ARG 860 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.10 1mqbB1 ARG 860 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1mqbB1 ARG 861 H 0.03 0.19 -0.25 -0.55 8.46 7.87 1mqbB1 ARG 861 HA -0.03 0.33 0.66 -0.75 4.34 4.54 1mqbB1 ARG 861 HB2 0.01 -0.08 0.10 -0.04 1.90 1.89 1mqbB1 ARG 861 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.81 1mqbB1 ARG 861 HG2 0.09 0.10 -0.05 -0.04 1.67 1.77 1mqbB1 ARG 861 HG3 0.11 -0.09 -0.04 -0.04 1.67 1.61 1mqbB1 ARG 861 HD2 0.15 -0.18 0.09 -0.04 3.22 3.23 1mqbB1 ARG 861 HD3 0.25 0.11 0.11 -0.04 3.22 3.65 1mqbB1 PRO 862 HA -0.06 0.01 0.36 -0.51 4.44 4.24 1mqbB1 PRO 862 HB2 -0.12 -0.00 -0.11 -0.04 2.28 2.00 1mqbB1 PRO 862 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 1mqbB1 PRO 862 HG2 -0.11 0.04 -0.04 -0.04 2.03 1.88 1mqbB1 PRO 862 HG3 -0.09 0.04 0.01 -0.04 2.03 1.95 1mqbB1 PRO 862 HD2 -0.11 0.09 -0.02 -0.04 3.68 3.59 1mqbB1 PRO 862 HD3 -0.09 0.27 0.00 -0.04 3.65 3.80 1mqbB1 LYS 863 H -0.06 0.07 0.18 -0.55 8.42 8.05 1mqbB1 LYS 863 HA -0.13 0.20 0.75 -0.75 4.32 4.39 1mqbB1 LYS 863 HB2 -0.03 -0.00 0.18 -0.04 1.87 1.98 1mqbB1 LYS 863 HB3 -0.00 -0.18 0.09 -0.04 1.79 1.66 1mqbB1 LYS 863 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 1mqbB1 LYS 863 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.48 1mqbB1 LYS 863 HD2 -0.04 0.11 -0.19 -0.04 1.69 1.52 1mqbB1 LYS 863 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1mqbB1 LYS 863 HE2 -0.01 0.19 -0.03 -0.04 2.99 3.10 1mqbB1 LYS 863 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1mqbB1 PHE 864 H -0.05 0.21 0.11 -0.55 8.34 8.05 1mqbB1 PHE 864 HA -0.17 0.12 0.40 -0.75 4.62 4.21 1mqbB1 PHE 864 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 1mqbB1 PHE 864 HB3 -0.13 0.07 0.02 -0.04 3.06 2.99 1mqbB1 PHE 864 HD2 -0.25 -0.03 0.03 -0.04 7.28 6.99 1mqbB1 PHE 864 HE2 -0.32 0.00 -0.02 -0.04 7.38 7.00 1mqbB1 PHE 864 HZ 0.07 0.11 -0.31 -0.04 7.32 7.15 1mqbB1 ALA 865 H 0.06 0.07 -0.26 -0.55 8.40 7.72 1mqbB1 ALA 865 HA 0.03 0.11 0.41 -0.75 4.34 4.14 1mqbB1 ALA 865 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1mqbB1 ASP 866 H -0.02 0.05 -0.17 -0.55 8.40 7.71 1mqbB1 ASP 866 HA -0.01 0.07 0.54 -0.75 4.63 4.47 1mqbB1 ASP 866 HB2 -0.05 0.10 0.11 -0.04 2.71 2.82 1mqbB1 ASP 866 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1mqbB1 ILE 867 H -0.05 0.52 -0.26 -0.55 8.25 7.91 1mqbB1 ILE 867 HA -0.03 0.02 0.25 -0.75 4.18 3.66 1mqbB1 ILE 867 HB -0.09 0.10 0.13 -0.04 1.89 1.99 1mqbB1 ILE 867 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 1mqbB1 ILE 867 HG13 -0.14 0.03 -0.14 -0.04 1.21 0.92 1mqbB1 ILE 867 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 1mqbB1 ILE 867 HD13 -0.41 -0.00 -0.15 -0.04 0.88 0.27 1mqbB1 VAL 868 H -0.00 0.53 -0.14 -0.55 8.24 8.08 1mqbB1 VAL 868 HA 0.01 0.04 0.41 -0.75 4.13 3.83 1mqbB1 VAL 868 HB 0.01 0.07 0.12 -0.04 2.12 2.28 1mqbB1 VAL 868 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1mqbB1 VAL 868 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1mqbB1 SER 869 H 0.00 0.42 -0.21 -0.55 8.46 8.13 1mqbB1 SER 869 HA 0.00 0.01 0.31 -0.75 4.49 4.06 1mqbB1 SER 869 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.88 1mqbB1 SER 869 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1mqbB1 ILE 870 H -0.01 0.64 -0.09 -0.55 8.25 8.24 1mqbB1 ILE 870 HA -0.00 0.02 0.49 -0.75 4.18 3.94 1mqbB1 ILE 870 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1mqbB1 ILE 870 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.34 1mqbB1 ILE 870 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 1mqbB1 ILE 870 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 1mqbB1 ILE 870 HD13 -0.01 0.03 -0.16 -0.04 0.88 0.69 1mqbB1 LEU 871 H 0.01 0.67 -0.15 -0.55 8.37 8.36 1mqbB1 LEU 871 HA 0.02 0.00 0.46 -0.75 4.35 4.07 1mqbB1 LEU 871 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 1mqbB1 LEU 871 HB3 0.04 -0.06 0.02 -0.04 1.64 1.61 1mqbB1 LEU 871 HG 0.06 0.09 0.01 -0.04 1.64 1.75 1mqbB1 LEU 871 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.87 1mqbB1 LEU 871 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 1mqbB1 ASP 872 H 0.01 0.56 -0.20 -0.55 8.40 8.22 1mqbB1 ASP 872 HA 0.01 0.02 0.47 -0.75 4.63 4.38 1mqbB1 ASP 872 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 1mqbB1 ASP 872 HB3 0.00 -0.05 -0.00 -0.04 2.70 2.61 1mqbB1 LYS 873 H 0.00 0.50 -0.14 -0.55 8.42 8.23 1mqbB1 LYS 873 HA 0.00 0.03 0.36 -0.75 4.32 3.96 1mqbB1 LYS 873 HB2 -0.00 0.10 0.10 -0.04 1.87 2.03 1mqbB1 LYS 873 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1mqbB1 LYS 873 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 1mqbB1 LYS 873 HG3 0.00 0.09 0.06 -0.04 1.46 1.57 1mqbB1 LYS 873 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.50 1mqbB1 LYS 873 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1mqbB1 LYS 873 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1mqbB1 LYS 873 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1mqbB1 LEU 874 H 0.00 0.38 -0.34 -0.55 8.37 7.86 1mqbB1 LEU 874 HA 0.00 0.10 0.65 -0.75 4.35 4.35 1mqbB1 LEU 874 HB2 0.01 0.08 0.00 -0.04 1.64 1.69 1mqbB1 LEU 874 HB3 0.00 -0.07 -0.12 -0.04 1.64 1.42 1mqbB1 LEU 874 HG 0.00 0.25 0.01 -0.04 1.64 1.86 1mqbB1 LEU 874 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1mqbB1 LEU 874 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1mqbB1 ILE 875 H 0.01 0.53 -0.10 -0.55 8.25 8.14 1mqbB1 ILE 875 HA 0.01 -0.04 0.42 -0.75 4.18 3.81 1mqbB1 ILE 875 HB 0.01 0.13 0.21 -0.04 1.89 2.19 1mqbB1 ILE 875 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 1mqbB1 ILE 875 HG13 0.01 -0.02 0.01 -0.04 1.21 1.18 1mqbB1 ILE 875 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1mqbB1 ILE 875 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 1mqbB1 ARG 876 H 0.00 0.32 -0.42 -0.55 8.46 7.82 1mqbB1 ARG 876 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1mqbB1 ARG 876 HB2 0.00 0.27 0.08 -0.04 1.90 2.21 1mqbB1 ARG 876 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 1mqbB1 ARG 876 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.56 1mqbB1 ARG 876 HG3 0.00 -0.03 0.06 -0.04 1.67 1.65 1mqbB1 ARG 876 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1mqbB1 ARG 876 HD3 0.00 -0.01 -0.20 -0.04 3.22 2.97 1mqbB1 ALA 877 H 0.00 0.24 -0.44 -0.55 8.40 7.66 1mqbB1 ALA 877 HA 0.00 0.16 0.70 -0.75 4.34 4.44 1mqbB1 ALA 877 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 1mqbB1 PRO 878 HA 0.01 0.15 0.31 -0.51 4.44 4.40 1mqbB1 PRO 878 HB2 0.01 -0.02 -0.09 -0.04 2.28 2.14 1mqbB1 PRO 878 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1mqbB1 PRO 878 HG2 0.01 -0.00 0.02 -0.04 2.03 2.01 1mqbB1 PRO 878 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 1mqbB1 PRO 878 HD2 0.00 0.09 -0.06 -0.04 3.68 3.68 1mqbB1 PRO 878 HD3 0.00 0.24 -0.52 -0.04 3.65 3.34 1mqbB1 ASP 879 H 0.00 0.11 -0.49 -0.55 8.40 7.47 1mqbB1 ASP 879 HA 0.00 0.08 0.58 -0.75 4.63 4.53 1mqbB1 ASP 879 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 1mqbB1 ASP 879 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 1mqbB1 SER 880 H 0.00 0.62 0.05 -0.55 8.46 8.58 1mqbB1 SER 880 HA 0.00 -0.00 0.50 -0.75 4.49 4.24 1mqbB1 SER 880 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 1mqbB1 SER 880 HB3 0.00 0.00 0.18 -0.04 3.93 4.08 1mqbB1 LEU 881 H 0.00 0.39 -0.73 -0.55 8.37 7.48 1mqbB1 LEU 881 HA 0.00 0.04 0.83 -0.75 4.35 4.47 1mqbB1 LEU 881 HB2 0.01 0.23 0.06 -0.04 1.64 1.89 1mqbB1 LEU 881 HB3 0.01 -0.04 0.13 -0.04 1.64 1.69 1mqbB1 LEU 881 HG 0.00 0.01 -0.28 -0.04 1.64 1.34 1mqbB1 LEU 881 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1mqbB1 LEU 881 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 1mqbB1 LYS 882 H 0.01 0.34 -0.04 -0.55 8.42 8.17 1mqbB1 LYS 882 HA 0.01 0.20 0.72 -0.75 4.32 4.49 1mqbB1 LYS 882 HB2 0.00 0.06 0.18 -0.04 1.87 2.07 1mqbB1 LYS 882 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1mqbB1 LYS 882 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 1mqbB1 LYS 882 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1mqbB1 LYS 882 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1mqbB1 LYS 882 HD3 0.00 0.04 0.13 -0.04 1.68 1.82 1mqbB1 LYS 882 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1mqbB1 LYS 882 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1mqbB1 THR 883 H 0.01 0.12 -0.00 -0.55 8.28 7.86 1mqbB1 THR 883 HA 0.01 0.23 0.61 -0.75 4.39 4.47 1mqbB1 THR 883 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1mqbB1 THR 883 HG23 0.00 0.01 0.02 -0.04 1.22 1.22