============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 24 0.900 104.960 46.615 73.173 -99.200 -91.000 TRP 25 1.040 106.586 55.063 72.244 -99.200 -91.000 TRP6 25 1.020 106.661 54.245 74.468 -99.200 -91.000 HIS 37 0.900 110.518 64.706 78.290 -99.200 -91.000 TYR 38 0.840 108.940 58.702 73.157 -99.200 -91.000 PHE 42 1.000 95.846 56.956 84.457 -99.200 -91.000 PHE 46 1.000 85.915 53.839 88.008 -99.200 -91.000 TRP 51 1.040 92.805 61.761 77.516 -99.200 -91.000 TRP6 51 1.020 93.532 59.566 77.021 -99.200 -91.000 TYR 55 0.840 107.584 56.659 84.913 -99.200 -91.000 PHE 65 1.000 107.999 53.371 81.556 -99.200 -91.000 TRP 72 1.040 84.754 47.655 89.572 -99.200 -91.000 TRP6 72 1.020 83.800 49.653 90.447 -99.200 -91.000 TYR 75 0.840 93.906 51.921 84.483 -99.200 -91.000 PHE 77 1.000 97.239 52.423 79.827 -99.200 -91.000 PHE 82 1.000 106.169 66.309 76.505 -99.200 -91.000 HIS 93 0.900 91.135 55.937 72.548 -99.200 -91.000 PHE 105 1.000 95.078 46.470 95.961 -99.200 -91.000 TRP 125 1.040 85.935 60.112 104.879 -99.200 -91.000 TRP6 125 1.020 84.121 60.120 106.403 -99.200 -91.000 HIS 133 0.900 85.145 54.474 94.841 -99.200 -91.000 PHE 138 1.000 85.324 53.058 98.445 -99.200 -91.000 HIS 139 0.900 80.493 49.472 102.316 -99.200 -91.000 TYR 140 0.840 84.394 56.870 102.068 -99.200 -91.000 TYR 141 0.840 81.965 49.173 109.691 -99.200 -91.000 TRP 144 1.040 81.351 57.239 117.429 -99.200 -91.000 TRP6 144 1.020 80.056 56.674 115.525 -99.200 -91.000 TRP 153 1.040 86.106 49.580 118.145 -99.200 -91.000 TRP6 153 1.020 87.252 51.558 117.561 -99.200 -91.000 PHE 159 1.000 76.340 51.031 101.895 -99.200 -91.000 TRP 161 1.040 81.956 58.094 94.775 -99.200 -91.000 TRP6 161 1.020 83.577 59.707 94.170 -99.200 -91.000 PHE 174 1.000 89.701 69.105 126.495 -99.200 -91.000 TYR 177 0.840 84.264 60.890 121.658 -99.200 -91.000 TYR 200 0.840 91.461 65.002 122.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfbA1 ILE 610 HA -0.00 -0.10 0.18 -0.75 4.18 3.51 1cfbA1 ILE 610 HB -0.00 0.03 -0.08 -0.04 1.89 1.80 1cfbA1 ILE 610 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1cfbA1 ILE 610 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.11 1cfbA1 ILE 610 HG23 0.00 -0.02 0.02 -0.04 0.93 0.90 1cfbA1 ILE 610 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 1cfbA1 VAL 611 H -0.00 0.06 0.07 -0.55 8.24 7.82 1cfbA1 VAL 611 HA -0.00 0.11 0.73 -0.75 4.13 4.21 1cfbA1 VAL 611 HB -0.00 -0.05 0.12 -0.04 2.12 2.14 1cfbA1 VAL 611 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1cfbA1 VAL 611 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1cfbA1 GLN 612 H -0.00 0.13 0.17 -0.55 8.47 8.22 1cfbA1 GLN 612 HA -0.01 0.40 0.94 -0.75 4.36 4.94 1cfbA1 GLN 612 HB2 -0.00 -0.08 -0.00 -0.04 2.15 2.03 1cfbA1 GLN 612 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 1cfbA1 GLN 612 HG2 -0.00 0.12 -0.28 -0.04 2.40 2.20 1cfbA1 GLN 612 HG3 -0.00 0.07 -0.22 -0.04 2.39 2.19 1cfbA1 GLN 612 HE21 -0.00 -0.14 0.07 -0.04 6.97 6.86 1cfbA1 GLN 612 HE22 -0.00 0.53 0.16 -0.04 7.69 8.34 1cfbA1 ASP 613 H -0.01 0.62 0.30 -0.55 8.40 8.76 1cfbA1 ASP 613 HA -0.02 0.06 0.58 -0.75 4.63 4.50 1cfbA1 ASP 613 HB2 -0.01 -0.03 -0.28 -0.04 2.71 2.34 1cfbA1 ASP 613 HB3 -0.02 0.12 -0.04 -0.04 2.70 2.72 1cfbA1 VAL 614 H -0.03 0.08 0.02 -0.55 8.24 7.75 1cfbA1 VAL 614 HA -0.05 -0.05 0.37 -0.75 4.13 3.65 1cfbA1 VAL 614 HB -0.10 0.11 -0.50 -0.04 2.12 1.59 1cfbA1 VAL 614 HG13 -0.04 -0.04 -0.27 -0.04 0.97 0.58 1cfbA1 VAL 614 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 1cfbA1 PRO 615 HA -0.03 0.00 0.19 -0.51 4.44 4.09 1cfbA1 PRO 615 HB2 -0.07 0.11 -0.04 -0.04 2.28 2.24 1cfbA1 PRO 615 HB3 -0.03 -0.02 0.16 -0.04 2.02 2.08 1cfbA1 PRO 615 HG2 -0.13 -0.08 -0.37 -0.04 2.03 1.40 1cfbA1 PRO 615 HG3 -0.07 0.07 -0.07 -0.04 2.03 1.91 1cfbA1 PRO 615 HD2 -0.15 0.13 0.03 -0.04 3.68 3.65 1cfbA1 PRO 615 HD3 -0.09 0.04 0.17 -0.04 3.65 3.73 1cfbA1 ASN 616 H -0.01 0.34 0.09 -0.55 8.53 8.40 1cfbA1 ASN 616 HA -0.03 0.06 0.52 -0.75 4.76 4.56 1cfbA1 ASN 616 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.67 1cfbA1 ASN 616 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 1cfbA1 ASN 616 HD21 -0.00 -0.11 0.04 -0.04 7.03 6.91 1cfbA1 ASN 616 HD22 0.01 0.51 0.16 -0.04 7.74 8.37 1cfbA1 ALA 617 H -0.03 0.05 0.12 -0.55 8.40 7.99 1cfbA1 ALA 617 HA -0.06 0.17 0.44 -0.75 4.34 4.14 1cfbA1 ALA 617 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.22 1cfbA1 PRO 618 HA 0.11 -0.01 0.57 -0.51 4.44 4.60 1cfbA1 PRO 618 HB2 -0.02 -0.04 -0.18 -0.04 2.28 2.00 1cfbA1 PRO 618 HB3 0.16 -0.02 -0.13 -0.04 2.02 1.99 1cfbA1 PRO 618 HG2 -0.04 -0.05 -0.33 -0.04 2.03 1.57 1cfbA1 PRO 618 HG3 0.16 0.01 -0.02 -0.04 2.03 2.14 1cfbA1 PRO 618 HD2 -0.06 0.24 0.19 -0.04 3.68 4.01 1cfbA1 PRO 618 HD3 -0.04 0.16 0.24 -0.04 3.65 3.97 1cfbA1 LYS 619 H 0.12 0.67 0.26 -0.55 8.42 8.91 1cfbA1 LYS 619 HA 0.04 0.13 0.87 -0.75 4.32 4.62 1cfbA1 LYS 619 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1cfbA1 LYS 619 HB3 0.07 -0.06 0.16 -0.04 1.79 1.92 1cfbA1 LYS 619 HG2 0.05 0.06 -0.30 -0.04 1.46 1.23 1cfbA1 LYS 619 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1cfbA1 LYS 619 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1cfbA1 LYS 619 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1cfbA1 LYS 619 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1cfbA1 LYS 619 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 1cfbA1 LEU 620 H 0.06 0.18 0.12 -0.55 8.37 8.19 1cfbA1 LEU 620 HA 0.21 0.09 0.70 -0.75 4.35 4.59 1cfbA1 LEU 620 HB2 0.08 0.04 0.10 -0.04 1.64 1.81 1cfbA1 LEU 620 HB3 0.09 0.03 0.07 -0.04 1.64 1.78 1cfbA1 LEU 620 HG 0.20 0.02 -0.01 -0.04 1.64 1.81 1cfbA1 LEU 620 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.91 1cfbA1 LEU 620 HD23 0.16 -0.04 -0.11 -0.04 0.89 0.85 1cfbA1 THR 621 H 0.15 0.43 0.29 -0.55 8.28 8.61 1cfbA1 THR 621 HA 0.05 0.17 0.63 -0.75 4.39 4.49 1cfbA1 THR 621 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 1cfbA1 THR 621 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1cfbA1 GLY 622 H 0.14 0.35 0.20 -0.55 8.43 8.57 1cfbA1 GLY 622 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1cfbA1 GLY 622 HA3 -0.00 0.08 0.46 -0.51 4.01 4.04 1cfbA1 ILE 623 H 0.06 0.32 0.25 -0.55 8.25 8.32 1cfbA1 ILE 623 HA 0.19 0.34 0.96 -0.75 4.18 4.91 1cfbA1 ILE 623 HB 0.14 -0.02 -0.20 -0.04 1.89 1.77 1cfbA1 ILE 623 HG12 0.07 -0.00 -0.27 -0.04 1.49 1.25 1cfbA1 ILE 623 HG13 0.02 0.08 -0.09 -0.04 1.21 1.18 1cfbA1 ILE 623 HG23 0.11 0.01 -0.12 -0.04 0.93 0.90 1cfbA1 ILE 623 HD13 0.22 0.01 -0.14 -0.04 0.88 0.93 1cfbA1 THR 624 H 0.07 0.54 0.33 -0.55 8.28 8.68 1cfbA1 THR 624 HA 0.04 0.16 0.85 -0.75 4.39 4.68 1cfbA1 THR 624 HB 0.07 -0.04 0.18 -0.04 4.32 4.49 1cfbA1 THR 624 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1cfbA1 CYS 625 H 0.04 0.21 0.09 -0.55 8.50 8.29 1cfbA1 CYS 625 HA 0.03 0.16 1.07 -0.75 4.58 5.08 1cfbA1 CYS 625 HB2 0.05 -0.02 0.22 -0.04 2.97 3.18 1cfbA1 CYS 625 HB3 0.05 0.09 0.07 -0.04 2.97 3.14 1cfbA1 GLN 626 H -0.00 0.69 0.33 -0.55 8.47 8.93 1cfbA1 GLN 626 HA 0.01 0.17 0.89 -0.75 4.36 4.67 1cfbA1 GLN 626 HB2 -0.01 0.10 0.11 -0.04 2.15 2.30 1cfbA1 GLN 626 HB3 0.00 -0.16 0.18 -0.04 2.02 2.00 1cfbA1 GLN 626 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.35 1cfbA1 GLN 626 HG3 0.00 -0.03 -0.25 -0.04 2.39 2.07 1cfbA1 GLN 626 HE21 -0.04 0.00 -0.11 -0.04 6.97 6.78 1cfbA1 GLN 626 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.56 1cfbA1 ALA 627 H 0.02 0.11 0.17 -0.55 8.40 8.14 1cfbA1 ALA 627 HA 0.04 0.13 0.32 -0.75 4.34 4.07 1cfbA1 ALA 627 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1cfbA1 ASP 628 H 0.01 -0.05 -0.14 -0.55 8.40 7.68 1cfbA1 ASP 628 HA 0.04 0.35 0.86 -0.75 4.63 5.13 1cfbA1 ASP 628 HB2 0.07 0.08 0.20 -0.04 2.71 3.02 1cfbA1 ASP 628 HB3 0.07 0.04 -0.10 -0.04 2.70 2.67 1cfbA1 LYS 629 H -0.01 0.16 -0.12 -0.55 8.42 7.89 1cfbA1 LYS 629 HA -0.08 0.19 0.53 -0.75 4.32 4.21 1cfbA1 LYS 629 HB2 -0.07 0.07 -0.04 -0.04 1.87 1.79 1cfbA1 LYS 629 HB3 -0.04 0.10 -0.10 -0.04 1.79 1.71 1cfbA1 LYS 629 HG2 -0.03 -0.20 -0.10 -0.04 1.46 1.09 1cfbA1 LYS 629 HG3 -0.05 -0.00 -0.22 -0.04 1.46 1.15 1cfbA1 LYS 629 HD2 -0.06 0.02 -0.13 -0.04 1.69 1.48 1cfbA1 LYS 629 HD3 -0.03 0.07 -0.17 -0.04 1.68 1.51 1cfbA1 LYS 629 HE2 -0.02 -0.08 -0.08 -0.04 2.99 2.77 1cfbA1 LYS 629 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1cfbA1 ALA 630 H -0.14 0.71 0.31 -0.55 8.40 8.73 1cfbA1 ALA 630 HA -0.06 0.25 1.10 -0.75 4.34 4.87 1cfbA1 ALA 630 HB3 -0.22 0.00 -0.02 -0.04 1.41 1.14 1cfbA1 GLU 631 H -0.05 0.52 0.32 -0.55 8.60 8.84 1cfbA1 GLU 631 HA -0.13 0.32 1.06 -0.75 4.29 4.77 1cfbA1 GLU 631 HB2 -0.08 -0.02 -0.02 -0.04 2.09 1.93 1cfbA1 GLU 631 HB3 0.00 -0.06 0.13 -0.04 1.99 2.02 1cfbA1 GLU 631 HG2 -0.47 0.05 -0.26 -0.04 2.34 1.62 1cfbA1 GLU 631 HG3 -0.21 -0.01 -0.24 -0.04 2.34 1.84 1cfbA1 ILE 632 H -0.07 0.57 0.26 -0.55 8.25 8.46 1cfbA1 ILE 632 HA 0.07 0.16 0.90 -0.75 4.18 4.55 1cfbA1 ILE 632 HB 0.12 -0.01 0.04 -0.04 1.89 1.99 1cfbA1 ILE 632 HG12 -0.25 -0.01 -0.10 -0.04 1.49 1.10 1cfbA1 ILE 632 HG13 -0.22 0.01 -0.12 -0.04 1.21 0.83 1cfbA1 ILE 632 HG23 0.24 0.01 -0.21 -0.04 0.93 0.92 1cfbA1 ILE 632 HD13 -0.68 -0.03 -0.17 -0.04 0.88 -0.04 1cfbA1 HIS 633 H 0.25 0.59 0.39 -0.55 8.41 9.09 1cfbA1 HIS 633 HA -0.14 0.25 1.04 -0.75 4.63 5.01 1cfbA1 HIS 633 HB2 0.00 -0.06 0.07 -0.04 3.26 3.23 1cfbA1 HIS 633 HB3 -0.09 0.06 -0.01 -0.04 3.20 3.11 1cfbA1 HIS 633 HD2 -0.01 0.09 -0.33 -0.04 6.97 6.67 1cfbA1 HIS 633 HE1 -0.08 -0.02 -0.11 -0.04 7.75 7.50 1cfbA1 TRP 634 H -0.51 0.80 0.35 -0.55 7.97 8.06 1cfbA1 TRP 634 HA 0.00 0.03 0.97 -0.75 4.62 4.87 1cfbA1 TRP 634 HB2 -0.07 0.03 -0.11 -0.04 3.23 3.04 1cfbA1 TRP 634 HB3 -0.05 -0.03 -0.31 -0.04 3.23 2.79 1cfbA1 TRP 634 HD1 -0.25 -0.08 -0.42 -0.04 7.22 6.43 1cfbA1 TRP 634 HE1 -1.61 0.09 -0.11 -0.04 10.20 8.52 1cfbA1 TRP 634 HE3 -0.09 -0.08 -0.56 -0.04 7.59 6.83 1cfbA1 TRP 634 HZ2 -0.34 0.16 -0.29 -0.04 7.44 6.92 1cfbA1 TRP 634 HZ3 -0.04 0.00 -0.29 -0.04 7.13 6.76 1cfbA1 TRP 634 HH2 -0.03 0.02 -0.41 -0.04 7.19 6.73 1cfbA1 GLU 635 H 0.20 0.61 0.28 -0.55 8.60 9.15 1cfbA1 GLU 635 HA -0.03 0.13 0.89 -0.75 4.29 4.53 1cfbA1 GLU 635 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1cfbA1 GLU 635 HB3 0.03 0.10 0.07 -0.04 1.99 2.15 1cfbA1 GLU 635 HG2 -0.04 0.03 0.05 -0.04 2.34 2.34 1cfbA1 GLU 635 HG3 -0.03 -0.05 -0.32 -0.04 2.34 1.91 1cfbA1 GLN 636 H 0.17 0.16 0.11 -0.55 8.47 8.37 1cfbA1 GLN 636 HA 0.25 0.06 0.56 -0.75 4.36 4.48 1cfbA1 GLN 636 HB2 0.22 -0.02 0.05 -0.04 2.15 2.35 1cfbA1 GLN 636 HB3 0.45 0.09 0.10 -0.04 2.02 2.61 1cfbA1 GLN 636 HG2 0.19 0.08 0.01 -0.04 2.40 2.64 1cfbA1 GLN 636 HG3 0.13 -0.01 0.09 -0.04 2.39 2.56 1cfbA1 GLN 636 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.86 1cfbA1 GLN 636 HE22 0.06 0.06 -0.04 -0.04 7.69 7.74 1cfbA1 GLN 637 H 0.10 0.24 0.04 -0.55 8.47 8.30 1cfbA1 GLN 637 HA 0.05 0.18 0.84 -0.75 4.36 4.68 1cfbA1 GLN 637 HB2 0.03 0.17 -0.01 -0.04 2.15 2.30 1cfbA1 GLN 637 HB3 0.03 -0.06 0.18 -0.04 2.02 2.12 1cfbA1 GLN 637 HG2 0.07 -0.06 -0.08 -0.04 2.40 2.29 1cfbA1 GLN 637 HG3 0.03 0.09 -0.05 -0.04 2.39 2.43 1cfbA1 GLN 637 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.91 1cfbA1 GLN 637 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1cfbA1 GLY 638 H 0.06 0.06 -0.21 -0.55 8.43 7.79 1cfbA1 GLY 638 HA2 0.02 -0.03 0.37 -0.51 4.01 3.87 1cfbA1 GLY 638 HA3 0.02 0.28 0.95 -0.51 4.01 4.75 1cfbA1 ASP 639 H 0.01 0.12 0.13 -0.55 8.40 8.11 1cfbA1 ASP 639 HA -0.01 0.24 0.86 -0.75 4.63 4.97 1cfbA1 ASP 639 HB2 -0.01 0.37 0.12 -0.04 2.71 3.15 1cfbA1 ASP 639 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 1cfbA1 ASN 640 H -0.00 0.00 -0.12 -0.55 8.53 7.86 1cfbA1 ASN 640 HA -0.00 0.01 0.29 -0.75 4.76 4.30 1cfbA1 ASN 640 HB2 -0.02 0.33 -0.38 -0.04 2.88 2.77 1cfbA1 ASN 640 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 1cfbA1 ASN 640 HD21 -0.02 -0.05 -0.18 -0.04 7.03 6.73 1cfbA1 ASN 640 HD22 -0.02 0.48 -0.20 -0.04 7.74 7.96 1cfbA1 ARG 641 H -0.00 -0.09 -0.29 -0.55 8.46 7.53 1cfbA1 ARG 641 HA -0.00 -0.06 0.18 -0.75 4.34 3.70 1cfbA1 ARG 641 HB2 -0.00 0.26 -0.17 -0.04 1.90 1.94 1cfbA1 ARG 641 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.74 1cfbA1 ARG 641 HG2 -0.00 -0.11 -0.10 -0.04 1.67 1.42 1cfbA1 ARG 641 HG3 -0.00 0.01 -0.43 -0.04 1.67 1.21 1cfbA1 ARG 641 HD2 -0.00 0.11 -0.07 -0.04 3.22 3.22 1cfbA1 ARG 641 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1cfbA1 SER 642 H -0.01 0.51 -0.41 -0.55 8.46 8.00 1cfbA1 SER 642 HA -0.00 0.15 0.73 -0.75 4.49 4.62 1cfbA1 SER 642 HB2 -0.01 0.05 -0.07 -0.04 3.95 3.88 1cfbA1 SER 642 HB3 -0.02 0.12 0.12 -0.04 3.93 4.12 1cfbA1 PRO 643 HA -0.00 -0.08 0.48 -0.51 4.44 4.32 1cfbA1 PRO 643 HB2 0.00 0.13 -0.07 -0.04 2.28 2.30 1cfbA1 PRO 643 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1cfbA1 PRO 643 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1cfbA1 PRO 643 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1cfbA1 PRO 643 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 1cfbA1 PRO 643 HD3 0.00 0.13 0.04 -0.04 3.65 3.79 1cfbA1 ILE 644 H -0.02 0.02 0.20 -0.55 8.25 7.90 1cfbA1 ILE 644 HA -0.11 0.18 0.62 -0.75 4.18 4.12 1cfbA1 ILE 644 HB -0.05 -0.04 0.17 -0.04 1.89 1.94 1cfbA1 ILE 644 HG12 -0.11 0.06 0.00 -0.04 1.49 1.40 1cfbA1 ILE 644 HG13 -0.04 -0.05 0.10 -0.04 1.21 1.19 1cfbA1 ILE 644 HG23 -0.46 0.00 -0.05 -0.04 0.93 0.38 1cfbA1 ILE 644 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1cfbA1 LEU 645 H -0.16 0.66 0.52 -0.55 8.37 8.83 1cfbA1 LEU 645 HA -0.00 0.10 0.79 -0.75 4.35 4.49 1cfbA1 LEU 645 HB2 -0.15 0.01 -0.02 -0.04 1.64 1.44 1cfbA1 LEU 645 HB3 0.13 -0.05 0.00 -0.04 1.64 1.68 1cfbA1 LEU 645 HG -0.04 0.08 0.07 -0.04 1.64 1.71 1cfbA1 LEU 645 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.72 1cfbA1 LEU 645 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1cfbA1 HIS 646 H -0.39 0.36 0.29 -0.55 8.41 8.12 1cfbA1 HIS 646 HA -0.05 0.11 0.28 -0.75 4.63 4.22 1cfbA1 HIS 646 HB2 -0.02 -0.05 0.05 -0.04 3.26 3.19 1cfbA1 HIS 646 HB3 -0.02 0.16 0.04 -0.04 3.20 3.33 1cfbA1 HIS 646 HD2 -0.06 0.04 -0.30 -0.04 6.97 6.60 1cfbA1 HIS 646 HE1 -1.09 -0.00 -0.13 -0.04 7.75 6.49 1cfbA1 TYR 647 H 0.23 0.56 0.21 -0.55 8.29 8.74 1cfbA1 TYR 647 HA 0.12 0.25 1.04 -0.75 4.56 5.22 1cfbA1 TYR 647 HB2 -0.17 -0.06 -0.06 -0.04 3.06 2.74 1cfbA1 TYR 647 HB3 -0.37 0.05 0.04 -0.04 2.98 2.65 1cfbA1 TYR 647 HD2 0.03 0.08 -0.24 -0.04 7.15 6.98 1cfbA1 TYR 647 HE2 0.22 0.06 -0.06 -0.04 6.85 7.03 1cfbA1 THR 648 H 0.21 0.55 0.32 -0.55 8.28 8.82 1cfbA1 THR 648 HA 0.08 0.19 1.01 -0.75 4.39 4.93 1cfbA1 THR 648 HB 0.31 -0.02 0.11 -0.04 4.32 4.68 1cfbA1 THR 648 HG23 0.12 0.00 -0.29 -0.04 1.22 1.01 1cfbA1 ILE 649 H 0.04 0.63 0.28 -0.55 8.25 8.66 1cfbA1 ILE 649 HA -0.03 0.28 1.04 -0.75 4.18 4.71 1cfbA1 ILE 649 HB 0.09 -0.07 0.15 -0.04 1.89 2.02 1cfbA1 ILE 649 HG12 -0.33 0.04 -0.12 -0.04 1.49 1.03 1cfbA1 ILE 649 HG13 -0.31 -0.07 -0.28 -0.04 1.21 0.51 1cfbA1 ILE 649 HG23 0.20 0.01 -0.09 -0.04 0.93 1.01 1cfbA1 ILE 649 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.69 1cfbA1 GLN 650 H 0.16 0.64 0.29 -0.55 8.47 9.02 1cfbA1 GLN 650 HA 0.32 0.14 1.00 -0.75 4.36 5.06 1cfbA1 GLN 650 HB2 0.11 -0.03 -0.05 -0.04 2.15 2.14 1cfbA1 GLN 650 HB3 0.44 0.03 -0.09 -0.04 2.02 2.35 1cfbA1 GLN 650 HG2 0.14 -0.02 -0.30 -0.04 2.40 2.19 1cfbA1 GLN 650 HG3 0.08 -0.05 -0.29 -0.04 2.39 2.09 1cfbA1 GLN 650 HE21 0.04 0.03 -0.11 -0.04 6.97 6.89 1cfbA1 GLN 650 HE22 0.09 -0.05 -0.18 -0.04 7.69 7.51 1cfbA1 PHE 651 H 0.21 0.66 0.35 -0.55 8.34 9.00 1cfbA1 PHE 651 HA 0.21 0.26 1.01 -0.75 4.62 5.34 1cfbA1 PHE 651 HB2 -0.29 0.07 0.08 -0.04 3.15 2.97 1cfbA1 PHE 651 HB3 0.27 -0.07 -0.23 -0.04 3.06 2.99 1cfbA1 PHE 651 HD2 0.05 -0.01 -0.29 -0.04 7.28 6.99 1cfbA1 PHE 651 HE2 0.03 0.07 -0.23 -0.04 7.38 7.20 1cfbA1 PHE 651 HZ 0.08 -0.02 -0.11 -0.04 7.32 7.24 1cfbA1 ASN 652 H -0.51 0.50 0.38 -0.55 8.53 8.34 1cfbA1 ASN 652 HA -0.70 0.22 0.76 -0.75 4.76 4.28 1cfbA1 ASN 652 HB2 -0.90 0.07 0.13 -0.04 2.88 2.14 1cfbA1 ASN 652 HB3 -2.01 -0.00 -0.06 -0.04 2.79 0.68 1cfbA1 ASN 652 HD21 -0.60 -0.11 -0.07 -0.04 7.03 6.21 1cfbA1 ASN 652 HD22 -0.77 0.50 0.08 -0.04 7.74 7.51 1cfbA1 THR 653 H -0.42 0.21 0.09 -0.55 8.28 7.60 1cfbA1 THR 653 HA -0.45 0.47 1.07 -0.75 4.39 4.73 1cfbA1 THR 653 HB -0.58 0.02 0.24 -0.04 4.32 3.97 1cfbA1 THR 653 HG23 -0.39 0.04 -0.16 -0.04 1.22 0.67 1cfbA1 SER 654 H -0.58 0.24 0.22 -0.55 8.46 7.79 1cfbA1 SER 654 HA -0.32 0.13 0.43 -0.75 4.49 3.97 1cfbA1 SER 654 HB2 -0.67 -0.01 0.05 -0.04 3.95 3.29 1cfbA1 SER 654 HB3 -0.33 0.04 0.10 -0.04 3.93 3.69 1cfbA1 PHE 655 H -0.57 -0.00 -0.29 -0.55 8.34 6.93 1cfbA1 PHE 655 HA -0.22 0.12 0.45 -0.75 4.62 4.21 1cfbA1 PHE 655 HB2 -0.29 -0.05 0.02 -0.04 3.15 2.78 1cfbA1 PHE 655 HB3 -0.28 -0.01 -0.01 -0.04 3.06 2.72 1cfbA1 PHE 655 HD2 -0.34 -0.00 -0.03 -0.04 7.28 6.87 1cfbA1 PHE 655 HE2 -0.65 0.09 -0.02 -0.04 7.38 6.76 1cfbA1 PHE 655 HZ -1.28 0.23 0.03 -0.04 7.32 6.26 1cfbA1 THR 656 H -0.14 0.03 -0.22 -0.55 8.28 7.40 1cfbA1 THR 656 HA -0.07 0.20 0.71 -0.75 4.39 4.47 1cfbA1 THR 656 HB -0.10 -0.02 0.15 -0.04 4.32 4.31 1cfbA1 THR 656 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 1cfbA1 PRO 657 HA -0.39 0.08 0.31 -0.51 4.44 3.93 1cfbA1 PRO 657 HB2 -0.18 0.01 -0.04 -0.04 2.28 2.02 1cfbA1 PRO 657 HB3 -0.23 0.02 0.04 -0.04 2.02 1.80 1cfbA1 PRO 657 HG2 -0.11 -0.03 -0.00 -0.04 2.03 1.85 1cfbA1 PRO 657 HG3 -0.12 0.06 0.02 -0.04 2.03 1.95 1cfbA1 PRO 657 HD2 -0.10 0.12 -0.12 -0.04 3.68 3.54 1cfbA1 PRO 657 HD3 -0.16 0.29 -0.42 -0.04 3.65 3.31 1cfbA1 ALA 658 H -0.14 0.07 -0.28 -0.55 8.40 7.51 1cfbA1 ALA 658 HA -0.08 0.14 0.61 -0.75 4.34 4.26 1cfbA1 ALA 658 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1cfbA1 SER 659 H -0.24 0.54 -0.14 -0.55 8.46 8.07 1cfbA1 SER 659 HA -0.06 0.15 0.97 -0.75 4.49 4.79 1cfbA1 SER 659 HB2 -0.20 0.03 0.15 -0.04 3.95 3.89 1cfbA1 SER 659 HB3 -0.12 0.00 -0.05 -0.04 3.93 3.72 1cfbA1 TRP 660 H 0.12 0.19 0.11 -0.55 7.97 7.85 1cfbA1 TRP 660 HA -0.21 0.27 0.79 -0.75 4.62 4.71 1cfbA1 TRP 660 HB2 -0.07 -0.02 0.10 -0.04 3.23 3.20 1cfbA1 TRP 660 HB3 -0.07 -0.04 -0.09 -0.04 3.23 3.00 1cfbA1 TRP 660 HD1 -0.06 0.03 -0.14 -0.04 7.22 7.01 1cfbA1 TRP 660 HE1 -0.06 -0.00 -0.10 -0.04 10.20 10.00 1cfbA1 TRP 660 HE3 -0.04 -0.05 -0.40 -0.04 7.59 7.05 1cfbA1 TRP 660 HZ2 -0.15 -0.01 -0.12 -0.04 7.44 7.12 1cfbA1 TRP 660 HZ3 0.03 0.04 -0.31 -0.04 7.13 6.85 1cfbA1 TRP 660 HH2 -0.02 -0.04 -0.31 -0.04 7.19 6.78 1cfbA1 ASP 661 H -0.39 0.70 0.31 -0.55 8.40 8.47 1cfbA1 ASP 661 HA -0.04 0.15 0.90 -0.75 4.63 4.89 1cfbA1 ASP 661 HB2 -0.82 0.05 -0.00 -0.04 2.71 1.91 1cfbA1 ASP 661 HB3 -0.13 0.02 0.01 -0.04 2.70 2.56 1cfbA1 ALA 662 H 0.06 0.13 0.11 -0.55 8.40 8.16 1cfbA1 ALA 662 HA 0.20 0.12 0.56 -0.75 4.34 4.46 1cfbA1 ALA 662 HB3 0.08 -0.01 -0.00 -0.04 1.41 1.44 1cfbA1 ALA 663 H 0.38 0.62 0.42 -0.55 8.40 9.27 1cfbA1 ALA 663 HA 0.37 0.11 0.71 -0.75 4.34 4.78 1cfbA1 ALA 663 HB3 0.41 -0.02 -0.06 -0.04 1.41 1.71 1cfbA1 TYR 664 H 0.21 0.40 0.21 -0.55 8.29 8.56 1cfbA1 TYR 664 HA 0.06 0.10 0.37 -0.75 4.56 4.33 1cfbA1 TYR 664 HB2 0.09 0.06 -0.20 -0.04 3.06 2.96 1cfbA1 TYR 664 HB3 -0.25 -0.10 -0.01 -0.04 2.98 2.58 1cfbA1 TYR 664 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.01 1cfbA1 TYR 664 HE2 0.10 0.04 -0.00 -0.04 6.85 6.94 1cfbA1 GLU 665 H -0.36 0.21 0.11 -0.55 8.60 8.02 1cfbA1 GLU 665 HA -0.00 0.11 1.02 -0.75 4.29 4.67 1cfbA1 GLU 665 HB2 -0.16 0.03 0.05 -0.04 2.09 1.97 1cfbA1 GLU 665 HB3 -0.14 0.01 0.04 -0.04 1.99 1.86 1cfbA1 GLU 665 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.29 1cfbA1 GLU 665 HG3 -0.03 -0.08 -0.20 -0.04 2.34 1.99 1cfbA1 LYS 666 H -0.07 0.13 0.11 -0.55 8.42 8.03 1cfbA1 LYS 666 HA -0.13 0.01 0.31 -0.75 4.32 3.75 1cfbA1 LYS 666 HB2 -0.15 0.10 -0.18 -0.04 1.87 1.59 1cfbA1 LYS 666 HB3 -0.19 0.01 0.16 -0.04 1.79 1.72 1cfbA1 LYS 666 HG2 -1.28 0.03 -0.02 -0.04 1.46 0.14 1cfbA1 LYS 666 HG3 -0.48 -0.09 -0.08 -0.04 1.46 0.77 1cfbA1 LYS 666 HD2 -0.24 -0.01 -0.08 -0.04 1.69 1.32 1cfbA1 LYS 666 HD3 -0.27 0.02 -0.03 -0.04 1.68 1.35 1cfbA1 LYS 666 HE2 -0.53 0.02 -0.06 -0.04 2.99 2.38 1cfbA1 LYS 666 HE3 -0.37 -0.01 -0.06 -0.04 2.99 2.50 1cfbA1 VAL 667 H 0.08 0.56 -0.02 -0.55 8.24 8.31 1cfbA1 VAL 667 HA -0.07 0.09 0.43 -0.75 4.13 3.82 1cfbA1 VAL 667 HB 0.10 -0.13 0.03 -0.04 2.12 2.08 1cfbA1 VAL 667 HG13 0.10 0.04 -0.14 -0.04 0.97 0.93 1cfbA1 VAL 667 HG23 -0.52 0.00 -0.19 -0.04 0.95 0.20 1cfbA1 PRO 668 HA 0.15 0.13 0.52 -0.51 4.44 4.73 1cfbA1 PRO 668 HB2 0.18 -0.08 0.07 -0.04 2.28 2.41 1cfbA1 PRO 668 HB3 0.13 0.02 0.11 -0.04 2.02 2.24 1cfbA1 PRO 668 HG2 0.15 0.02 0.11 -0.04 2.03 2.27 1cfbA1 PRO 668 HG3 0.13 0.11 0.14 -0.04 2.03 2.36 1cfbA1 PRO 668 HD2 0.23 0.05 0.22 -0.04 3.68 4.14 1cfbA1 PRO 668 HD3 0.14 0.23 0.30 -0.04 3.65 4.28 1cfbA1 ASN 669 H 0.13 0.27 0.13 -0.55 8.53 8.52 1cfbA1 ASN 669 HA 0.21 0.07 0.19 -0.75 4.76 4.47 1cfbA1 ASN 669 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.83 1cfbA1 ASN 669 HB3 -0.02 -0.05 -0.50 -0.04 2.79 2.19 1cfbA1 ASN 669 HD21 0.04 -0.11 0.05 -0.04 7.03 6.97 1cfbA1 ASN 669 HD22 0.01 0.51 0.27 -0.04 7.74 8.49 1cfbA1 THR 670 H 0.16 -0.04 -0.48 -0.55 8.28 7.37 1cfbA1 THR 670 HA 0.12 0.18 0.65 -0.75 4.39 4.58 1cfbA1 THR 670 HB 0.06 -0.00 0.07 -0.04 4.32 4.40 1cfbA1 THR 670 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 1cfbA1 ASP 671 H 0.26 0.46 -0.30 -0.55 8.40 8.28 1cfbA1 ASP 671 HA -0.01 0.05 0.72 -0.75 4.63 4.64 1cfbA1 ASP 671 HB2 0.38 0.16 0.05 -0.04 2.71 3.26 1cfbA1 ASP 671 HB3 0.17 0.07 0.01 -0.04 2.70 2.91 1cfbA1 SER 672 H -0.36 0.08 0.20 -0.55 8.46 7.83 1cfbA1 SER 672 HA -1.48 0.19 0.80 -0.75 4.49 3.24 1cfbA1 SER 672 HB2 -0.51 0.16 0.27 -0.04 3.95 3.82 1cfbA1 SER 672 HB3 -0.34 0.02 -0.00 -0.04 3.93 3.57 1cfbA1 SER 673 H -0.60 0.13 0.18 -0.55 8.46 7.63 1cfbA1 SER 673 HA -0.68 0.31 0.50 -0.75 4.49 3.87 1cfbA1 SER 673 HB2 -0.82 0.05 0.05 -0.04 3.95 3.19 1cfbA1 SER 673 HB3 -0.52 0.05 0.01 -0.04 3.93 3.42 1cfbA1 PHE 674 H 0.05 0.51 0.26 -0.55 8.34 8.61 1cfbA1 PHE 674 HA -0.06 0.07 0.55 -0.75 4.62 4.42 1cfbA1 PHE 674 HB2 0.41 0.01 -0.35 -0.04 3.15 3.17 1cfbA1 PHE 674 HB3 0.12 -0.03 -0.10 -0.04 3.06 3.01 1cfbA1 PHE 674 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 1cfbA1 PHE 674 HE2 -0.41 0.01 0.04 -0.04 7.38 6.98 1cfbA1 PHE 674 HZ -1.05 0.01 0.03 -0.04 7.32 6.26 1cfbA1 VAL 675 H -0.67 0.17 0.15 -0.55 8.24 7.35 1cfbA1 VAL 675 HA -0.15 0.31 1.00 -0.75 4.13 4.54 1cfbA1 VAL 675 HB -0.31 -0.01 0.14 -0.04 2.12 1.90 1cfbA1 VAL 675 HG13 -0.12 -0.00 -0.20 -0.04 0.97 0.61 1cfbA1 VAL 675 HG23 -0.18 -0.02 -0.09 -0.04 0.95 0.63 1cfbA1 VAL 676 H -0.13 0.71 0.39 -0.55 8.24 8.66 1cfbA1 VAL 676 HA 0.05 0.18 0.95 -0.75 4.13 4.55 1cfbA1 VAL 676 HB 0.02 0.11 -0.01 -0.04 2.12 2.20 1cfbA1 VAL 676 HG13 0.18 -0.00 -0.24 -0.04 0.97 0.86 1cfbA1 VAL 676 HG23 -0.42 0.01 -0.01 -0.04 0.95 0.49 1cfbA1 GLN 677 H 0.02 0.14 0.14 -0.55 8.47 8.22 1cfbA1 GLN 677 HA -0.04 0.13 0.66 -0.75 4.36 4.35 1cfbA1 GLN 677 HB2 0.03 -0.04 0.15 -0.04 2.15 2.24 1cfbA1 GLN 677 HB3 0.02 0.06 -0.06 -0.04 2.02 2.01 1cfbA1 GLN 677 HG2 -0.00 -0.08 -0.00 -0.04 2.40 2.27 1cfbA1 GLN 677 HG3 0.03 -0.02 0.02 -0.04 2.39 2.37 1cfbA1 GLN 677 HE21 0.00 -0.07 -0.07 -0.04 6.97 6.79 1cfbA1 GLN 677 HE22 -0.02 -0.11 -0.07 -0.04 7.69 7.46 1cfbA1 MET 678 H -0.05 0.73 0.10 -0.55 8.47 8.71 1cfbA1 MET 678 HA -0.37 0.11 0.79 -0.75 4.52 4.30 1cfbA1 MET 678 HB2 -0.12 -0.07 -0.32 -0.04 2.15 1.60 1cfbA1 MET 678 HB3 -0.22 0.09 -0.21 -0.04 2.03 1.65 1cfbA1 MET 678 HG2 -1.19 0.03 -0.19 -0.04 2.63 1.23 1cfbA1 MET 678 HG3 -0.26 -0.04 -0.44 -0.04 2.56 1.79 1cfbA1 MET 678 HE3 -0.01 -0.03 -0.35 -0.04 2.10 1.67 1cfbA1 SER 679 H 0.28 0.06 0.01 -0.55 8.46 8.27 1cfbA1 SER 679 HA 0.13 0.11 0.56 -0.75 4.49 4.54 1cfbA1 SER 679 HB2 0.13 -0.09 0.03 -0.04 3.95 3.98 1cfbA1 SER 679 HB3 0.19 -0.09 0.04 -0.04 3.93 4.03 1cfbA1 PRO 680 HA 0.11 0.06 0.38 -0.51 4.44 4.48 1cfbA1 PRO 680 HB2 -0.11 -0.02 0.02 -0.04 2.28 2.13 1cfbA1 PRO 680 HB3 0.01 0.16 0.03 -0.04 2.02 2.18 1cfbA1 PRO 680 HG2 -0.55 0.03 0.03 -0.04 2.03 1.50 1cfbA1 PRO 680 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1cfbA1 PRO 680 HD2 -0.30 0.07 0.16 -0.04 3.68 3.58 1cfbA1 PRO 680 HD3 0.08 0.10 0.21 -0.04 3.65 4.00 1cfbA1 TRP 681 H 0.22 0.37 -0.33 -0.55 7.97 7.68 1cfbA1 TRP 681 HA 0.02 0.11 0.19 -0.75 4.62 4.19 1cfbA1 TRP 681 HB2 0.01 0.15 -0.50 -0.04 3.23 2.85 1cfbA1 TRP 681 HB3 0.03 -0.01 -0.20 -0.04 3.23 3.01 1cfbA1 TRP 681 HD1 0.02 0.06 -0.05 -0.04 7.22 7.21 1cfbA1 TRP 681 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.13 1cfbA1 TRP 681 HE3 0.03 -0.03 -0.05 -0.04 7.59 7.50 1cfbA1 TRP 681 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.44 1cfbA1 TRP 681 HZ3 -0.14 -0.01 0.01 -0.04 7.13 6.95 1cfbA1 TRP 681 HH2 0.11 -0.04 0.00 -0.04 7.19 7.22 1cfbA1 ALA 682 H -0.02 0.28 0.15 -0.55 8.40 8.26 1cfbA1 ALA 682 HA -0.60 0.01 0.62 -0.75 4.34 3.61 1cfbA1 ALA 682 HB3 -0.15 0.07 -0.21 -0.04 1.41 1.08 1cfbA1 ASN 683 H -0.56 0.07 0.25 -0.55 8.53 7.75 1cfbA1 ASN 683 HA -0.09 0.35 1.02 -0.75 4.76 5.29 1cfbA1 ASN 683 HB2 -0.35 -0.20 0.13 -0.04 2.88 2.42 1cfbA1 ASN 683 HB3 -0.17 0.07 -0.04 -0.04 2.79 2.61 1cfbA1 ASN 683 HD21 -0.26 0.04 -0.06 -0.04 7.03 6.71 1cfbA1 ASN 683 HD22 -0.35 -0.07 0.01 -0.04 7.74 7.28 1cfbA1 TYR 684 H 0.07 0.65 0.32 -0.55 8.29 8.78 1cfbA1 TYR 684 HA -0.27 0.34 1.12 -0.75 4.56 5.00 1cfbA1 TYR 684 HB2 -0.07 -0.04 0.02 -0.04 3.06 2.92 1cfbA1 TYR 684 HB3 -0.79 0.03 -0.11 -0.04 2.98 2.07 1cfbA1 TYR 684 HD2 -0.23 0.02 -0.24 -0.04 7.15 6.67 1cfbA1 TYR 684 HE2 -0.45 0.12 -0.12 -0.04 6.85 6.36 1cfbA1 THR 685 H -0.29 0.53 0.33 -0.55 8.28 8.30 1cfbA1 THR 685 HA 0.07 0.23 0.54 -0.75 4.39 4.48 1cfbA1 THR 685 HB 0.24 0.09 0.01 -0.04 4.32 4.61 1cfbA1 THR 685 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 1cfbA1 PHE 686 H 0.43 0.15 0.17 -0.55 8.34 8.53 1cfbA1 PHE 686 HA 0.51 0.35 1.14 -0.75 4.62 5.86 1cfbA1 PHE 686 HB2 0.20 -0.07 -0.01 -0.04 3.15 3.22 1cfbA1 PHE 686 HB3 0.21 0.07 0.06 -0.04 3.06 3.36 1cfbA1 PHE 686 HD2 0.21 0.05 -0.15 -0.04 7.28 7.34 1cfbA1 PHE 686 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.15 1cfbA1 PHE 686 HZ -0.41 0.03 -0.19 -0.04 7.32 6.71 1cfbA1 ARG 687 H 0.36 0.61 0.34 -0.55 8.46 9.22 1cfbA1 ARG 687 HA 0.08 0.18 0.54 -0.75 4.34 4.38 1cfbA1 ARG 687 HB2 -0.18 0.18 -0.08 -0.04 1.90 1.77 1cfbA1 ARG 687 HB3 -0.16 -0.00 -0.28 -0.04 1.80 1.31 1cfbA1 ARG 687 HG2 -0.60 -0.06 -0.17 -0.04 1.67 0.79 1cfbA1 ARG 687 HG3 -0.34 -0.04 -0.28 -0.04 1.67 0.96 1cfbA1 ARG 687 HD2 -0.65 0.14 -0.13 -0.04 3.22 2.55 1cfbA1 ARG 687 HD3 -1.89 -0.02 -0.17 -0.04 3.22 1.10 1cfbA1 VAL 688 H -0.09 0.21 0.14 -0.55 8.24 7.94 1cfbA1 VAL 688 HA -0.18 0.33 1.13 -0.75 4.13 4.66 1cfbA1 VAL 688 HB -0.31 -0.03 -0.04 -0.04 2.12 1.70 1cfbA1 VAL 688 HG13 -1.05 0.01 -0.20 -0.04 0.97 -0.30 1cfbA1 VAL 688 HG23 -0.33 -0.01 -0.29 -0.04 0.95 0.28 1cfbA1 ILE 689 H -0.10 0.54 0.33 -0.55 8.25 8.47 1cfbA1 ILE 689 HA -0.16 0.26 0.85 -0.75 4.18 4.37 1cfbA1 ILE 689 HB -0.03 -0.11 0.10 -0.04 1.89 1.81 1cfbA1 ILE 689 HG12 -0.19 0.13 -0.18 -0.04 1.49 1.21 1cfbA1 ILE 689 HG13 -0.15 -0.14 -0.43 -0.04 1.21 0.46 1cfbA1 ILE 689 HG23 -0.60 0.07 -0.14 -0.04 0.93 0.21 1cfbA1 ILE 689 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.64 1cfbA1 ALA 690 H -0.17 0.28 0.16 -0.55 8.40 8.12 1cfbA1 ALA 690 HA -0.14 0.16 0.98 -0.75 4.34 4.58 1cfbA1 ALA 690 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1cfbA1 PHE 691 H -0.18 0.55 0.38 -0.55 8.34 8.54 1cfbA1 PHE 691 HA -0.18 0.34 1.12 -0.75 4.62 5.15 1cfbA1 PHE 691 HB2 -0.93 -0.05 0.06 -0.04 3.15 2.19 1cfbA1 PHE 691 HB3 -0.33 0.09 -0.07 -0.04 3.06 2.71 1cfbA1 PHE 691 HD2 -0.10 0.05 -0.23 -0.04 7.28 6.95 1cfbA1 PHE 691 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.21 1cfbA1 PHE 691 HZ 0.00 0.00 -0.09 -0.04 7.32 7.20 1cfbA1 ASN 692 H -0.03 0.54 0.33 -0.55 8.53 8.83 1cfbA1 ASN 692 HA -0.06 0.15 0.80 -0.75 4.76 4.90 1cfbA1 ASN 692 HB2 -0.03 0.02 -0.06 -0.04 2.88 2.76 1cfbA1 ASN 692 HB3 -0.06 -0.00 -0.14 -0.04 2.79 2.55 1cfbA1 ASN 692 HD21 -0.03 0.47 0.18 -0.04 7.03 7.60 1cfbA1 ASN 692 HD22 -0.03 0.31 0.10 -0.04 7.74 8.08 1cfbA1 LYS 693 H -0.01 0.23 0.10 -0.55 8.42 8.19 1cfbA1 LYS 693 HA 0.02 0.08 0.37 -0.75 4.32 4.04 1cfbA1 LYS 693 HB2 0.00 0.00 0.14 -0.04 1.87 1.98 1cfbA1 LYS 693 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1cfbA1 LYS 693 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1cfbA1 LYS 693 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1cfbA1 LYS 693 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1cfbA1 LYS 693 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1cfbA1 LYS 693 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1cfbA1 LYS 693 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1cfbA1 ILE 694 H -0.01 0.05 -0.34 -0.55 8.25 7.40 1cfbA1 ILE 694 HA 0.00 0.09 0.38 -0.75 4.18 3.90 1cfbA1 ILE 694 HB -0.02 0.02 -0.35 -0.04 1.89 1.51 1cfbA1 ILE 694 HG12 -0.01 -0.04 -0.12 -0.04 1.49 1.28 1cfbA1 ILE 694 HG13 -0.01 0.03 -0.38 -0.04 1.21 0.81 1cfbA1 ILE 694 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1cfbA1 ILE 694 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.67 1cfbA1 GLY 695 H 0.00 0.10 -0.14 -0.55 8.43 7.84 1cfbA1 GLY 695 HA2 0.09 0.05 0.21 -0.51 4.01 3.84 1cfbA1 GLY 695 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1cfbA1 ALA 696 H -0.06 0.12 0.16 -0.55 8.40 8.08 1cfbA1 ALA 696 HA -0.64 0.18 0.90 -0.75 4.34 4.03 1cfbA1 ALA 696 HB3 -0.50 -0.00 0.04 -0.04 1.41 0.91 1cfbA1 SER 697 H -0.41 0.54 0.35 -0.55 8.46 8.39 1cfbA1 SER 697 HA -0.14 0.17 0.50 -0.75 4.49 4.26 1cfbA1 SER 697 HB2 -0.10 0.02 -0.41 -0.04 3.95 3.41 1cfbA1 SER 697 HB3 -0.15 -0.08 -0.03 -0.04 3.93 3.63 1cfbA1 PRO 698 HA -0.12 0.07 0.52 -0.51 4.44 4.40 1cfbA1 PRO 698 HB2 -0.08 0.03 0.03 -0.04 2.28 2.22 1cfbA1 PRO 698 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 1cfbA1 PRO 698 HG2 -0.06 -0.02 0.08 -0.04 2.03 2.00 1cfbA1 PRO 698 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 1cfbA1 PRO 698 HD2 -0.08 -0.03 0.15 -0.04 3.68 3.69 1cfbA1 PRO 698 HD3 -0.09 0.23 0.18 -0.04 3.65 3.93 1cfbA1 PRO 699 HA -0.17 0.12 0.55 -0.51 4.44 4.44 1cfbA1 PRO 699 HB2 -0.27 0.09 -0.04 -0.04 2.28 2.03 1cfbA1 PRO 699 HB3 -0.29 -0.07 -0.04 -0.04 2.02 1.58 1cfbA1 PRO 699 HG2 -0.26 0.00 0.02 -0.04 2.03 1.75 1cfbA1 PRO 699 HG3 -0.21 0.03 -0.01 -0.04 2.03 1.80 1cfbA1 PRO 699 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 1cfbA1 PRO 699 HD3 -0.14 0.11 0.22 -0.04 3.65 3.79 1cfbA1 SER 700 H -0.13 0.45 0.31 -0.55 8.46 8.55 1cfbA1 SER 700 HA -0.05 0.14 0.58 -0.75 4.49 4.40 1cfbA1 SER 700 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.94 1cfbA1 SER 700 HB3 -0.05 0.05 0.13 -0.04 3.93 4.02 1cfbA1 ALA 701 H -0.03 0.05 0.20 -0.55 8.40 8.08 1cfbA1 ALA 701 HA -0.05 0.05 0.47 -0.75 4.34 4.06 1cfbA1 ALA 701 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.42 1cfbA1 HIS 702 H -0.06 0.03 0.13 -0.55 8.41 7.97 1cfbA1 HIS 702 HA 0.10 0.21 0.61 -0.75 4.63 4.80 1cfbA1 HIS 702 HB2 0.41 -0.05 -0.02 -0.04 3.26 3.57 1cfbA1 HIS 702 HB3 0.25 -0.04 -0.03 -0.04 3.20 3.34 1cfbA1 HIS 702 HD2 0.18 -0.01 0.02 -0.04 6.97 7.11 1cfbA1 HIS 702 HE1 0.07 -0.05 -0.05 -0.04 7.75 7.67 1cfbA1 SER 703 H 0.36 0.52 0.35 -0.55 8.46 9.14 1cfbA1 SER 703 HA 0.14 0.08 0.43 -0.75 4.49 4.39 1cfbA1 SER 703 HB2 0.23 -0.07 0.13 -0.04 3.95 4.20 1cfbA1 SER 703 HB3 0.29 0.00 0.10 -0.04 3.93 4.28 1cfbA1 ASP 704 H 0.14 0.04 0.12 -0.55 8.40 8.15 1cfbA1 ASP 704 HA 0.12 0.07 0.55 -0.75 4.63 4.62 1cfbA1 ASP 704 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 1cfbA1 ASP 704 HB3 0.08 0.06 0.06 -0.04 2.70 2.85 1cfbA1 SER 705 H 0.09 0.04 0.12 -0.55 8.46 8.16 1cfbA1 SER 705 HA 0.12 0.35 0.71 -0.75 4.49 4.92 1cfbA1 SER 705 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1cfbA1 SER 705 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.85 1cfbA1 CYS 706 H 0.13 0.53 0.36 -0.55 8.50 8.97 1cfbA1 CYS 706 HA 0.09 0.14 0.81 -0.75 4.58 4.87 1cfbA1 CYS 706 HB2 0.20 -0.05 -0.00 -0.04 2.97 3.08 1cfbA1 CYS 706 HB3 0.10 0.09 -0.08 -0.04 2.97 3.04 1cfbA1 THR 707 H 0.05 0.24 0.14 -0.55 8.28 8.17 1cfbA1 THR 707 HA 0.01 0.28 1.10 -0.75 4.39 5.03 1cfbA1 THR 707 HB 0.02 -0.04 0.09 -0.04 4.32 4.36 1cfbA1 THR 707 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 1cfbA1 THR 708 H 0.05 0.58 0.33 -0.55 8.28 8.70 1cfbA1 THR 708 HA 0.07 0.23 1.07 -0.75 4.39 5.02 1cfbA1 THR 708 HB 0.10 0.09 0.03 -0.04 4.32 4.50 1cfbA1 THR 708 HG23 0.09 0.01 -0.28 -0.04 1.22 1.00 1cfbA1 GLN 709 H 0.08 0.19 0.19 -0.55 8.47 8.38 1cfbA1 GLN 709 HA 0.12 0.08 0.49 -0.75 4.36 4.30 1cfbA1 GLN 709 HB2 0.07 0.02 0.14 -0.04 2.15 2.34 1cfbA1 GLN 709 HB3 0.07 0.09 0.14 -0.04 2.02 2.28 1cfbA1 GLN 709 HG2 0.06 -0.01 0.06 -0.04 2.40 2.46 1cfbA1 GLN 709 HG3 0.05 -0.01 0.05 -0.04 2.39 2.44 1cfbA1 GLN 709 HE21 0.07 -0.03 0.01 -0.04 6.97 6.98 1cfbA1 GLN 709 HE22 0.06 0.04 0.06 -0.04 7.69 7.81 1cfbA1 PRO 710 HA 0.12 0.24 0.53 -0.51 4.44 4.81 1cfbA1 PRO 710 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 1cfbA1 PRO 710 HB3 -0.13 0.02 0.27 -0.04 2.02 2.14 1cfbA1 PRO 710 HG2 0.04 -0.00 0.11 -0.04 2.03 2.14 1cfbA1 PRO 710 HG3 0.22 0.02 0.11 -0.04 2.03 2.33 1cfbA1 PRO 710 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 1cfbA1 PRO 710 HD3 0.15 0.08 0.27 -0.04 3.65 4.10 1cfbA1 ASP 711 H -0.04 0.87 0.37 -0.55 8.40 9.06 1cfbA1 ASP 711 HA 0.02 0.00 0.30 -0.75 4.63 4.20 1cfbA1 ASP 711 HB2 0.05 0.05 -0.09 -0.04 2.71 2.69 1cfbA1 ASP 711 HB3 -0.15 0.12 0.04 -0.04 2.70 2.67 1cfbA1 VAL 712 H 0.08 0.06 0.04 -0.55 8.24 7.86 1cfbA1 VAL 712 HA -0.03 0.03 0.40 -0.75 4.13 3.78 1cfbA1 VAL 712 HB 0.03 0.25 -0.18 -0.04 2.12 2.18 1cfbA1 VAL 712 HG13 0.01 -0.06 -0.26 -0.04 0.97 0.63 1cfbA1 VAL 712 HG23 0.20 -0.00 -0.11 -0.04 0.95 1.00 1cfbA1 PRO 713 HA -0.06 0.16 0.41 -0.51 4.44 4.44 1cfbA1 PRO 713 HB2 0.09 -0.05 0.03 -0.04 2.28 2.30 1cfbA1 PRO 713 HB3 0.18 0.10 0.10 -0.04 2.02 2.37 1cfbA1 PRO 713 HG2 -0.02 -0.07 -0.38 -0.04 2.03 1.52 1cfbA1 PRO 713 HG3 0.12 0.26 -0.06 -0.04 2.03 2.31 1cfbA1 PRO 713 HD2 -0.01 0.07 -0.23 -0.04 3.68 3.47 1cfbA1 PRO 713 HD3 -0.04 0.09 0.07 -0.04 3.65 3.73 1cfbA1 PHE 714 H 0.07 0.21 0.14 -0.55 8.34 8.21 1cfbA1 PHE 714 HA 0.03 0.11 0.76 -0.75 4.62 4.76 1cfbA1 PHE 714 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 1cfbA1 PHE 714 HB3 0.04 -0.04 0.13 -0.04 3.06 3.15 1cfbA1 PHE 714 HD2 0.04 0.02 -0.22 -0.04 7.28 7.07 1cfbA1 PHE 714 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 1cfbA1 PHE 714 HZ 0.04 -0.03 -0.00 -0.04 7.32 7.28 1cfbA1 LYS 715 H 0.16 0.27 -0.01 -0.55 8.42 8.29 1cfbA1 LYS 715 HA 0.10 0.10 0.43 -0.75 4.32 4.19 1cfbA1 LYS 715 HB2 0.09 0.02 0.16 -0.04 1.87 2.10 1cfbA1 LYS 715 HB3 0.12 0.05 -0.16 -0.04 1.79 1.77 1cfbA1 LYS 715 HG2 0.12 -0.08 -0.09 -0.04 1.46 1.37 1cfbA1 LYS 715 HG3 0.13 0.07 -0.41 -0.04 1.46 1.21 1cfbA1 LYS 715 HD2 0.10 -0.03 -0.07 -0.04 1.69 1.66 1cfbA1 LYS 715 HD3 0.10 -0.04 -0.09 -0.04 1.68 1.62 1cfbA1 LYS 715 HE2 0.11 0.28 -0.03 -0.04 2.99 3.31 1cfbA1 LYS 715 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02 1cfbA1 ASN 716 H 0.07 0.18 0.15 -0.55 8.53 8.38 1cfbA1 ASN 716 HA 0.07 0.08 0.81 -0.75 4.76 4.96 1cfbA1 ASN 716 HB2 0.02 -0.04 0.09 -0.04 2.88 2.91 1cfbA1 ASN 716 HB3 -0.02 0.31 0.26 -0.04 2.79 3.31 1cfbA1 ASN 716 HD21 -0.00 0.39 -0.12 -0.04 7.03 7.26 1cfbA1 ASN 716 HD22 0.01 -0.03 -0.20 -0.04 7.74 7.47 1cfbA1 PRO 717 HA 0.15 0.04 0.43 -0.51 4.44 4.55 1cfbA1 PRO 717 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.14 1cfbA1 PRO 717 HB3 0.20 0.28 0.04 -0.04 2.02 2.50 1cfbA1 PRO 717 HG2 -0.50 0.00 -0.10 -0.04 2.03 1.39 1cfbA1 PRO 717 HG3 0.20 0.04 -0.04 -0.04 2.03 2.19 1cfbA1 PRO 717 HD2 -0.11 0.22 -0.03 -0.04 3.68 3.72 1cfbA1 PRO 717 HD3 0.05 0.03 0.05 -0.04 3.65 3.74 1cfbA1 ASP 718 H 0.13 0.15 0.19 -0.55 8.40 8.33 1cfbA1 ASP 718 HA 0.08 0.11 0.63 -0.75 4.63 4.69 1cfbA1 ASP 718 HB2 0.09 0.01 0.03 -0.04 2.71 2.81 1cfbA1 ASP 718 HB3 0.07 -0.07 0.12 -0.04 2.70 2.79 1cfbA1 ASN 719 H 0.07 0.11 0.15 -0.55 8.53 8.32 1cfbA1 ASN 719 HA 0.06 0.04 0.29 -0.75 4.76 4.40 1cfbA1 ASN 719 HB2 0.06 0.06 -0.08 -0.04 2.88 2.88 1cfbA1 ASN 719 HB3 0.04 0.03 0.09 -0.04 2.79 2.91 1cfbA1 ASN 719 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 1cfbA1 ASN 719 HD22 0.06 0.04 -0.19 -0.04 7.74 7.61 1cfbA1 VAL 720 H 0.08 0.03 -0.14 -0.55 8.24 7.66 1cfbA1 VAL 720 HA 0.17 0.36 0.58 -0.75 4.13 4.48 1cfbA1 VAL 720 HB 0.06 -0.08 0.10 -0.04 2.12 2.16 1cfbA1 VAL 720 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.74 1cfbA1 VAL 720 HG23 0.06 0.01 -0.05 -0.04 0.95 0.92 1cfbA1 VAL 721 H 0.10 0.64 0.39 -0.55 8.24 8.82 1cfbA1 VAL 721 HA 0.05 0.15 0.83 -0.75 4.13 4.41 1cfbA1 VAL 721 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1cfbA1 VAL 721 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1cfbA1 VAL 721 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 1cfbA1 GLY 722 H 0.04 0.28 0.10 -0.55 8.43 8.30 1cfbA1 GLY 722 HA2 -0.03 0.28 0.82 -0.51 4.01 4.56 1cfbA1 GLY 722 HA3 -0.02 -0.05 0.29 -0.51 4.01 3.71 1cfbA1 GLN 723 H -0.04 0.70 0.17 -0.55 8.47 8.76 1cfbA1 GLN 723 HA 0.06 0.32 0.75 -0.75 4.36 4.74 1cfbA1 GLN 723 HB2 0.06 -0.01 -0.23 -0.04 2.15 1.93 1cfbA1 GLN 723 HB3 0.02 -0.07 -0.06 -0.04 2.02 1.87 1cfbA1 GLN 723 HG2 0.05 -0.10 -0.07 -0.04 2.40 2.24 1cfbA1 GLN 723 HG3 0.05 0.28 -0.09 -0.04 2.39 2.59 1cfbA1 GLN 723 HE21 0.20 0.08 -0.40 -0.04 6.97 6.81 1cfbA1 GLN 723 HE22 0.12 0.41 0.07 -0.04 7.69 8.25 1cfbA1 GLY 724 H 0.06 0.68 0.28 -0.55 8.43 8.90 1cfbA1 GLY 724 HA2 -0.03 -0.21 0.26 -0.51 4.01 3.52 1cfbA1 GLY 724 HA3 0.02 0.00 0.38 -0.51 4.01 3.90 1cfbA1 THR 725 H -0.02 -0.02 0.11 -0.55 8.28 7.80 1cfbA1 THR 725 HA -0.01 0.27 0.82 -0.75 4.39 4.71 1cfbA1 THR 725 HB -0.02 0.00 0.04 -0.04 4.32 4.30 1cfbA1 THR 725 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 1cfbA1 GLU 726 H -0.01 0.03 0.12 -0.55 8.60 8.19 1cfbA1 GLU 726 HA -0.00 0.24 0.62 -0.75 4.29 4.40 1cfbA1 GLU 726 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1cfbA1 GLU 726 HB3 -0.01 0.13 -0.03 -0.04 1.99 2.04 1cfbA1 GLU 726 HG2 -0.02 -0.06 -0.07 -0.04 2.34 2.16 1cfbA1 GLU 726 HG3 -0.00 -0.14 -0.14 -0.04 2.34 2.02 1cfbA1 PRO 727 HA 0.04 -0.01 0.44 -0.51 4.44 4.39 1cfbA1 PRO 727 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 1cfbA1 PRO 727 HB3 0.02 0.05 0.11 -0.04 2.02 2.17 1cfbA1 PRO 727 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1cfbA1 PRO 727 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 1cfbA1 PRO 727 HD2 0.01 0.11 0.16 -0.04 3.68 3.91 1cfbA1 PRO 727 HD3 0.00 0.17 0.22 -0.04 3.65 4.01 1cfbA1 ASN 728 H 0.02 0.05 -0.24 -0.55 8.53 7.82 1cfbA1 ASN 728 HA 0.06 0.37 0.96 -0.75 4.76 5.39 1cfbA1 ASN 728 HB2 0.02 -0.10 0.10 -0.04 2.88 2.86 1cfbA1 ASN 728 HB3 0.04 0.14 0.25 -0.04 2.79 3.18 1cfbA1 ASN 728 HD21 0.05 -0.11 -0.03 -0.04 7.03 6.89 1cfbA1 ASN 728 HD22 0.06 0.53 0.15 -0.04 7.74 8.43 1cfbA1 ASN 729 H 0.01 0.35 -0.06 -0.55 8.53 8.29 1cfbA1 ASN 729 HA -0.03 0.31 0.79 -0.75 4.76 5.08 1cfbA1 ASN 729 HB2 -0.06 0.21 0.12 -0.04 2.88 3.12 1cfbA1 ASN 729 HB3 -0.02 -0.08 -0.07 -0.04 2.79 2.58 1cfbA1 ASN 729 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.90 1cfbA1 ASN 729 HD22 -0.04 0.07 -0.08 -0.04 7.74 7.65 1cfbA1 LEU 730 H -0.14 0.68 0.23 -0.55 8.37 8.59 1cfbA1 LEU 730 HA -0.12 0.12 0.40 -0.75 4.35 3.99 1cfbA1 LEU 730 HB2 -0.37 0.03 -0.17 -0.04 1.64 1.09 1cfbA1 LEU 730 HB3 -0.43 0.00 0.01 -0.04 1.64 1.18 1cfbA1 LEU 730 HG -0.34 0.02 -0.49 -0.04 1.64 0.79 1cfbA1 LEU 730 HD13 -0.21 -0.01 -0.47 -0.04 0.93 0.20 1cfbA1 LEU 730 HD23 -1.03 0.00 -0.24 -0.04 0.89 -0.42 1cfbA1 VAL 731 H -0.10 0.50 -0.24 -0.55 8.24 7.85 1cfbA1 VAL 731 HA -0.15 0.23 1.15 -0.75 4.13 4.60 1cfbA1 VAL 731 HB -0.07 0.21 0.14 -0.04 2.12 2.36 1cfbA1 VAL 731 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 1cfbA1 VAL 731 HG23 -0.08 -0.07 -0.06 -0.04 0.95 0.70 1cfbA1 ILE 732 H -0.14 0.51 0.25 -0.55 8.25 8.33 1cfbA1 ILE 732 HA -0.01 0.32 1.04 -0.75 4.18 4.77 1cfbA1 ILE 732 HB 0.01 -0.09 0.11 -0.04 1.89 1.87 1cfbA1 ILE 732 HG12 -0.12 0.02 -0.13 -0.04 1.49 1.22 1cfbA1 ILE 732 HG13 -0.31 -0.06 -0.25 -0.04 1.21 0.55 1cfbA1 ILE 732 HG23 0.17 0.02 -0.19 -0.04 0.93 0.89 1cfbA1 ILE 732 HD13 -0.29 -0.00 -0.17 -0.04 0.88 0.38 1cfbA1 SER 733 H 0.06 0.68 0.39 -0.55 8.46 9.05 1cfbA1 SER 733 HA -0.35 0.27 1.07 -0.75 4.49 4.73 1cfbA1 SER 733 HB2 -0.25 0.09 0.17 -0.04 3.95 3.93 1cfbA1 SER 733 HB3 -0.16 -0.11 -0.13 -0.04 3.93 3.48 1cfbA1 TRP 734 H -0.67 0.68 0.34 -0.55 7.97 7.77 1cfbA1 TRP 734 HA -0.04 0.23 0.27 -0.75 4.62 4.32 1cfbA1 TRP 734 HB2 -0.09 0.04 -0.06 -0.04 3.23 3.08 1cfbA1 TRP 734 HB3 -0.09 -0.01 -0.20 -0.04 3.23 2.89 1cfbA1 TRP 734 HD1 -0.30 0.17 -0.62 -0.04 7.22 6.43 1cfbA1 TRP 734 HE1 -1.14 0.12 -0.11 -0.04 10.20 9.03 1cfbA1 TRP 734 HE3 -0.11 -0.01 -0.64 -0.04 7.59 6.79 1cfbA1 TRP 734 HZ2 -0.05 0.05 -0.24 -0.04 7.44 7.16 1cfbA1 TRP 734 HZ3 -0.10 0.00 -0.27 -0.04 7.13 6.72 1cfbA1 TRP 734 HH2 -0.04 -0.02 -0.36 -0.04 7.19 6.73 1cfbA1 THR 735 H 0.21 0.57 0.11 -0.55 8.28 8.62 1cfbA1 THR 735 HA -0.02 0.14 0.76 -0.75 4.39 4.51 1cfbA1 THR 735 HB 0.13 -0.14 0.09 -0.04 4.32 4.36 1cfbA1 THR 735 HG23 0.08 0.06 -0.06 -0.04 1.22 1.26 1cfbA1 PRO 736 HA 0.48 0.06 0.35 -0.51 4.44 4.83 1cfbA1 PRO 736 HB2 0.28 -0.12 -0.02 -0.04 2.28 2.38 1cfbA1 PRO 736 HB3 0.41 0.32 0.10 -0.04 2.02 2.81 1cfbA1 PRO 736 HG2 -0.02 0.01 0.01 -0.04 2.03 1.98 1cfbA1 PRO 736 HG3 -0.07 0.14 -0.25 -0.04 2.03 1.80 1cfbA1 PRO 736 HD2 0.03 0.00 0.19 -0.04 3.68 3.86 1cfbA1 PRO 736 HD3 -0.14 0.28 0.31 -0.04 3.65 4.06 1cfbA1 MET 737 H 0.75 0.17 0.13 -0.55 8.47 8.98 1cfbA1 MET 737 HA 0.22 0.15 0.78 -0.75 4.52 4.92 1cfbA1 MET 737 HB2 0.45 -0.03 0.07 -0.04 2.15 2.60 1cfbA1 MET 737 HB3 0.13 0.03 -0.08 -0.04 2.03 2.06 1cfbA1 MET 737 HG2 0.21 -0.00 -0.11 -0.04 2.63 2.68 1cfbA1 MET 737 HG3 0.35 0.05 -0.12 -0.04 2.56 2.80 1cfbA1 MET 737 HE3 0.18 0.03 -0.12 -0.04 2.10 2.15 1cfbA1 PRO 738 HA -0.42 0.09 0.40 -0.51 4.44 4.01 1cfbA1 PRO 738 HB2 -0.22 -0.10 0.02 -0.04 2.28 1.94 1cfbA1 PRO 738 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 1cfbA1 PRO 738 HG2 -0.11 -0.07 -0.01 -0.04 2.03 1.80 1cfbA1 PRO 738 HG3 -0.00 0.08 0.02 -0.04 2.03 2.10 1cfbA1 PRO 738 HD2 0.06 0.09 0.19 -0.04 3.68 3.97 1cfbA1 PRO 738 HD3 0.12 0.29 0.12 -0.04 3.65 4.13 1cfbA1 GLU 739 H -1.23 0.15 0.13 -0.55 8.60 7.10 1cfbA1 GLU 739 HA -2.79 0.12 0.33 -0.75 4.29 1.20 1cfbA1 GLU 739 HB2 -1.32 -0.05 0.11 -0.04 2.09 0.79 1cfbA1 GLU 739 HB3 -2.37 0.05 0.07 -0.04 1.99 -0.31 1cfbA1 GLU 739 HG2 -1.19 0.03 0.08 -0.04 2.34 1.23 1cfbA1 GLU 739 HG3 -1.99 -0.02 0.11 -0.04 2.34 0.40 1cfbA1 ILE 740 H -0.54 0.05 -0.26 -0.55 8.25 6.96 1cfbA1 ILE 740 HA -0.09 0.14 0.40 -0.75 4.18 3.88 1cfbA1 ILE 740 HB -0.05 -0.09 0.04 -0.04 1.89 1.74 1cfbA1 ILE 740 HG12 0.09 -0.00 -0.05 -0.04 1.49 1.49 1cfbA1 ILE 740 HG13 0.05 0.05 -0.00 -0.04 1.21 1.27 1cfbA1 ILE 740 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 1cfbA1 ILE 740 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.74 1cfbA1 GLU 741 H -0.38 0.47 -0.42 -0.55 8.60 7.72 1cfbA1 GLU 741 HA -0.07 0.17 0.79 -0.75 4.29 4.43 1cfbA1 GLU 741 HB2 -0.09 0.11 -0.07 -0.04 2.09 2.00 1cfbA1 GLU 741 HB3 0.00 -0.06 0.06 -0.04 1.99 1.96 1cfbA1 GLU 741 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1cfbA1 GLU 741 HG3 -0.08 -0.10 -0.13 -0.04 2.34 2.00 1cfbA1 HIS 742 H -0.40 0.44 -0.24 -0.55 8.41 7.65 1cfbA1 HIS 742 HA -0.83 0.04 0.32 -0.75 4.63 3.41 1cfbA1 HIS 742 HB2 -0.11 0.11 0.15 -0.04 3.26 3.38 1cfbA1 HIS 742 HB3 -0.30 -0.01 0.05 -0.04 3.20 2.89 1cfbA1 HIS 742 HD2 -1.22 -0.03 -0.34 -0.04 6.97 5.33 1cfbA1 HIS 742 HE1 -1.81 -0.10 -0.01 -0.04 7.75 5.79 1cfbA1 ASN 743 H 0.19 0.22 -0.17 -0.55 8.53 8.22 1cfbA1 ASN 743 HA 0.17 0.23 0.00 -0.75 4.76 4.41 1cfbA1 ASN 743 HB2 -0.10 0.13 -0.72 -0.04 2.88 2.15 1cfbA1 ASN 743 HB3 -0.18 0.02 -0.20 -0.04 2.79 2.39 1cfbA1 ASN 743 HD21 -0.91 -0.11 -0.00 -0.04 7.03 5.97 1cfbA1 ASN 743 HD22 -0.88 0.44 -0.02 -0.04 7.74 7.23 1cfbA1 ALA 744 H -0.29 0.31 -0.36 -0.55 8.40 7.51 1cfbA1 ALA 744 HA -1.05 0.01 0.35 -0.75 4.34 2.88 1cfbA1 ALA 744 HB3 -0.26 0.02 0.11 -0.04 1.41 1.24 1cfbA1 PRO 745 HA -0.77 0.07 0.63 -0.51 4.44 3.86 1cfbA1 PRO 745 HB2 -0.17 0.03 0.00 -0.04 2.28 2.10 1cfbA1 PRO 745 HB3 -0.07 0.01 0.14 -0.04 2.02 2.06 1cfbA1 PRO 745 HG2 -0.09 0.06 0.07 -0.04 2.03 2.03 1cfbA1 PRO 745 HG3 -0.14 0.05 0.06 -0.04 2.03 1.96 1cfbA1 PRO 745 HD2 -0.40 0.09 0.20 -0.04 3.68 3.54 1cfbA1 PRO 745 HD3 -1.01 0.14 0.18 -0.04 3.65 2.92 1cfbA1 ASN 746 H -0.04 0.10 0.20 -0.55 8.53 8.25 1cfbA1 ASN 746 HA 0.11 0.05 0.39 -0.75 4.76 4.55 1cfbA1 ASN 746 HB2 0.00 0.08 -0.08 -0.04 2.88 2.84 1cfbA1 ASN 746 HB3 0.10 0.03 0.14 -0.04 2.79 3.02 1cfbA1 ASN 746 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1cfbA1 ASN 746 HD22 -0.03 0.04 -0.14 -0.04 7.74 7.56 1cfbA1 PHE 747 H 0.06 -0.02 -0.07 -0.55 8.34 7.76 1cfbA1 PHE 747 HA -0.22 0.26 0.74 -0.75 4.62 4.64 1cfbA1 PHE 747 HB2 -0.32 0.09 0.14 -0.04 3.15 3.01 1cfbA1 PHE 747 HB3 -0.42 -0.14 0.13 -0.04 3.06 2.59 1cfbA1 PHE 747 HD2 -0.46 0.03 -0.08 -0.04 7.28 6.73 1cfbA1 PHE 747 HE2 -0.34 -0.01 -0.05 -0.04 7.38 6.94 1cfbA1 PHE 747 HZ 0.04 -0.05 -0.06 -0.04 7.32 7.21 1cfbA1 HIS 748 H -1.17 0.78 0.49 -0.55 8.41 7.97 1cfbA1 HIS 748 HA -0.63 0.09 0.57 -0.75 4.63 3.91 1cfbA1 HIS 748 HB2 -0.82 -0.02 -0.10 -0.04 3.26 2.29 1cfbA1 HIS 748 HB3 -0.62 0.01 -0.13 -0.04 3.20 2.41 1cfbA1 HIS 748 HD2 -0.47 0.01 -0.26 -0.04 6.97 6.21 1cfbA1 HIS 748 HE1 -0.12 -0.00 -0.21 -0.04 7.75 7.37 1cfbA1 TYR 749 H -0.36 0.50 0.30 -0.55 8.29 8.19 1cfbA1 TYR 749 HA -0.45 0.27 0.94 -0.75 4.56 4.57 1cfbA1 TYR 749 HB2 -0.25 -0.08 0.08 -0.04 3.06 2.77 1cfbA1 TYR 749 HB3 -0.61 -0.01 -0.02 -0.04 2.98 2.30 1cfbA1 TYR 749 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 1cfbA1 TYR 749 HE2 0.47 0.05 -0.03 -0.04 6.85 7.30 1cfbA1 TYR 750 H -0.10 0.71 0.30 -0.55 8.29 8.65 1cfbA1 TYR 750 HA -0.11 0.19 0.88 -0.75 4.56 4.76 1cfbA1 TYR 750 HB2 -0.20 0.02 -0.08 -0.04 3.06 2.76 1cfbA1 TYR 750 HB3 -0.20 -0.06 0.16 -0.04 2.98 2.83 1cfbA1 TYR 750 HD2 -0.12 -0.00 -0.10 -0.04 7.15 6.89 1cfbA1 TYR 750 HE2 -0.10 -0.02 -0.14 -0.04 6.85 6.54 1cfbA1 VAL 751 H -0.16 0.67 0.25 -0.55 8.24 8.45 1cfbA1 VAL 751 HA -0.21 0.28 1.04 -0.75 4.13 4.49 1cfbA1 VAL 751 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1cfbA1 VAL 751 HG13 0.07 0.01 -0.14 -0.04 0.97 0.86 1cfbA1 VAL 751 HG23 -0.51 -0.01 -0.17 -0.04 0.95 0.22 1cfbA1 SER 752 H -0.06 0.72 0.41 -0.55 8.46 8.98 1cfbA1 SER 752 HA -0.07 0.38 1.12 -0.75 4.49 5.17 1cfbA1 SER 752 HB2 -0.54 -0.06 0.04 -0.04 3.95 3.35 1cfbA1 SER 752 HB3 -0.32 -0.01 -0.01 -0.04 3.93 3.55 1cfbA1 TRP 753 H -0.04 0.57 0.41 -0.55 7.97 8.36 1cfbA1 TRP 753 HA 0.42 0.35 0.82 -0.75 4.62 5.47 1cfbA1 TRP 753 HB2 0.11 -0.01 0.02 -0.04 3.23 3.31 1cfbA1 TRP 753 HB3 0.08 0.03 -0.17 -0.04 3.23 3.13 1cfbA1 TRP 753 HD1 0.13 -0.02 -0.26 -0.04 7.22 7.03 1cfbA1 TRP 753 HE1 0.04 0.00 -0.11 -0.04 10.20 10.10 1cfbA1 TRP 753 HE3 -0.00 -0.08 -0.47 -0.04 7.59 6.99 1cfbA1 TRP 753 HZ2 0.02 -0.01 -0.09 -0.04 7.44 7.32 1cfbA1 TRP 753 HZ3 -0.04 0.03 -0.29 -0.04 7.13 6.78 1cfbA1 TRP 753 HH2 0.01 0.01 -0.20 -0.04 7.19 6.97 1cfbA1 LYS 754 H 0.20 0.53 0.31 -0.55 8.42 8.91 1cfbA1 LYS 754 HA -0.05 0.06 0.48 -0.75 4.32 4.05 1cfbA1 LYS 754 HB2 -0.37 0.04 -0.08 -0.04 1.87 1.42 1cfbA1 LYS 754 HB3 -0.49 0.03 -0.21 -0.04 1.79 1.08 1cfbA1 LYS 754 HG2 -1.46 -0.04 -0.15 -0.04 1.46 -0.23 1cfbA1 LYS 754 HG3 -0.57 0.03 -0.26 -0.04 1.46 0.61 1cfbA1 LYS 754 HD2 -0.64 0.15 -0.21 -0.04 1.69 0.95 1cfbA1 LYS 754 HD3 -1.52 -0.09 -0.30 -0.04 1.68 -0.28 1cfbA1 LYS 754 HE2 -1.73 -0.05 -0.13 -0.04 2.99 1.04 1cfbA1 LYS 754 HE3 -0.61 -0.02 -0.10 -0.04 2.99 2.22 1cfbA1 ARG 755 H -0.09 0.12 0.14 -0.55 8.46 8.09 1cfbA1 ARG 755 HA -0.49 0.22 0.63 -0.75 4.34 3.96 1cfbA1 ARG 755 HB2 -0.16 -0.04 0.11 -0.04 1.90 1.77 1cfbA1 ARG 755 HB3 -0.24 0.04 -0.02 -0.04 1.80 1.54 1cfbA1 ARG 755 HG2 -0.11 -0.05 0.03 -0.04 1.67 1.50 1cfbA1 ARG 755 HG3 -0.11 0.00 0.02 -0.04 1.67 1.54 1cfbA1 ARG 755 HD2 -1.04 0.14 -0.04 -0.04 3.22 2.25 1cfbA1 ARG 755 HD3 -0.38 -0.01 -0.05 -0.04 3.22 2.74 1cfbA1 ASP 756 H -0.26 0.51 0.14 -0.55 8.40 8.24 1cfbA1 ASP 756 HA -0.19 0.13 0.54 -0.75 4.63 4.36 1cfbA1 ASP 756 HB2 -0.14 0.00 -0.12 -0.04 2.71 2.41 1cfbA1 ASP 756 HB3 -0.14 -0.02 0.13 -0.04 2.70 2.63 1cfbA1 ILE 757 H -0.17 0.59 -0.11 -0.55 8.25 8.01 1cfbA1 ILE 757 HA -0.09 0.17 0.77 -0.75 4.18 4.27 1cfbA1 ILE 757 HB -0.12 -0.04 -0.04 -0.04 1.89 1.65 1cfbA1 ILE 757 HG12 -0.10 0.06 -0.10 -0.04 1.49 1.31 1cfbA1 ILE 757 HG13 -0.14 -0.13 -0.39 -0.04 1.21 0.50 1cfbA1 ILE 757 HG23 -0.07 0.07 -0.12 -0.04 0.93 0.77 1cfbA1 ILE 757 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.70 1cfbA1 PRO 758 HA -0.08 0.02 0.37 -0.51 4.44 4.25 1cfbA1 PRO 758 HB2 -0.05 0.02 0.06 -0.04 2.28 2.28 1cfbA1 PRO 758 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1cfbA1 PRO 758 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 1cfbA1 PRO 758 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1cfbA1 PRO 758 HD2 -0.06 0.10 0.18 -0.04 3.68 3.86 1cfbA1 PRO 758 HD3 -0.07 0.18 0.21 -0.04 3.65 3.93 1cfbA1 ALA 759 H -0.07 0.12 0.17 -0.55 8.40 8.07 1cfbA1 ALA 759 HA -0.06 -0.00 0.32 -0.75 4.34 3.84 1cfbA1 ALA 759 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.37 1cfbA1 ALA 760 H -0.13 0.42 -0.41 -0.55 8.40 7.73 1cfbA1 ALA 760 HA -0.11 -0.02 0.43 -0.75 4.34 3.88 1cfbA1 ALA 760 HB3 -0.18 -0.02 0.10 -0.04 1.41 1.27 1cfbA1 ALA 761 H -0.11 0.08 0.21 -0.55 8.40 8.02 1cfbA1 ALA 761 HA -0.12 0.12 0.82 -0.75 4.34 4.41 1cfbA1 ALA 761 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1cfbA1 TRP 762 H 0.10 0.07 0.11 -0.55 7.97 7.70 1cfbA1 TRP 762 HA -0.20 0.16 0.45 -0.75 4.62 4.28 1cfbA1 TRP 762 HB2 -0.12 -0.05 0.07 -0.04 3.23 3.08 1cfbA1 TRP 762 HB3 -0.19 0.03 -0.10 -0.04 3.23 2.93 1cfbA1 TRP 762 HD1 -0.05 -0.02 0.00 -0.04 7.22 7.11 1cfbA1 TRP 762 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.06 1cfbA1 TRP 762 HE3 -0.09 -0.01 -0.29 -0.04 7.59 7.16 1cfbA1 TRP 762 HZ2 -0.01 -0.01 -0.13 -0.04 7.44 7.24 1cfbA1 TRP 762 HZ3 0.05 0.16 -0.41 -0.04 7.13 6.88 1cfbA1 TRP 762 HH2 0.01 -0.03 -0.35 -0.04 7.19 6.78 1cfbA1 GLU 763 H -0.44 0.73 0.46 -0.55 8.60 8.80 1cfbA1 GLU 763 HA -0.34 0.10 0.83 -0.75 4.29 4.13 1cfbA1 GLU 763 HB2 -0.57 0.02 0.11 -0.04 2.09 1.61 1cfbA1 GLU 763 HB3 -2.08 -0.02 0.13 -0.04 1.99 -0.02 1cfbA1 GLU 763 HG2 -0.86 0.06 -0.12 -0.04 2.34 1.38 1cfbA1 GLU 763 HG3 -0.32 -0.03 0.14 -0.04 2.34 2.09 1cfbA1 ASN 764 H -0.30 0.17 0.17 -0.55 8.53 8.03 1cfbA1 ASN 764 HA -0.37 0.40 1.13 -0.75 4.76 5.17 1cfbA1 ASN 764 HB2 -0.10 -0.04 -0.05 -0.04 2.88 2.65 1cfbA1 ASN 764 HB3 -0.75 0.00 -0.05 -0.04 2.79 1.95 1cfbA1 ASN 764 HD21 -0.02 0.04 -0.17 -0.04 7.03 6.84 1cfbA1 ASN 764 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.58 1cfbA1 ASN 765 H -0.20 0.49 0.26 -0.55 8.53 8.53 1cfbA1 ASN 765 HA 0.11 0.06 0.74 -0.75 4.76 4.93 1cfbA1 ASN 765 HB2 0.48 0.02 -0.28 -0.04 2.88 3.06 1cfbA1 ASN 765 HB3 0.22 -0.04 0.02 -0.04 2.79 2.95 1cfbA1 ASN 765 HD21 0.16 -0.03 0.03 -0.04 7.03 7.14 1cfbA1 ASN 765 HD22 0.25 0.07 0.04 -0.04 7.74 8.06 1cfbA1 ASN 766 H 0.12 0.14 0.15 -0.55 8.53 8.39 1cfbA1 ASN 766 HA 0.08 0.27 0.89 -0.75 4.76 5.24 1cfbA1 ASN 766 HB2 0.09 -0.05 0.13 -0.04 2.88 3.01 1cfbA1 ASN 766 HB3 -0.53 0.04 -0.02 -0.04 2.79 2.23 1cfbA1 ASN 766 HD21 0.15 0.02 -0.07 -0.04 7.03 7.09 1cfbA1 ASN 766 HD22 0.14 -0.03 0.01 -0.04 7.74 7.82 1cfbA1 ILE 767 H -0.09 0.82 0.25 -0.55 8.25 8.68 1cfbA1 ILE 767 HA 0.12 0.12 0.94 -0.75 4.18 4.60 1cfbA1 ILE 767 HB 0.26 -0.01 0.16 -0.04 1.89 2.26 1cfbA1 ILE 767 HG12 0.39 0.03 -0.13 -0.04 1.49 1.74 1cfbA1 ILE 767 HG13 0.18 0.05 -0.18 -0.04 1.21 1.23 1cfbA1 ILE 767 HG23 0.43 0.01 -0.05 -0.04 0.93 1.28 1cfbA1 ILE 767 HD13 0.06 -0.00 -0.33 -0.04 0.88 0.57 1cfbA1 PHE 768 H 0.22 0.18 0.04 -0.55 8.34 8.23 1cfbA1 PHE 768 HA 0.04 0.25 0.74 -0.75 4.62 4.89 1cfbA1 PHE 768 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1cfbA1 PHE 768 HB3 0.02 0.01 0.11 -0.04 3.06 3.16 1cfbA1 PHE 768 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.17 1cfbA1 PHE 768 HE2 -0.33 0.04 -0.07 -0.04 7.38 6.99 1cfbA1 PHE 768 HZ -0.44 0.01 -0.07 -0.04 7.32 6.77 1cfbA1 ASP 769 H 0.19 0.06 -0.18 -0.55 8.40 7.93 1cfbA1 ASP 769 HA 0.15 0.13 0.71 -0.75 4.63 4.86 1cfbA1 ASP 769 HB2 0.10 0.03 0.09 -0.04 2.71 2.89 1cfbA1 ASP 769 HB3 0.12 0.01 0.19 -0.04 2.70 2.99 1cfbA1 TRP 770 H 0.39 0.24 0.14 -0.55 7.97 8.20 1cfbA1 TRP 770 HA 0.12 0.13 0.25 -0.75 4.62 4.36 1cfbA1 TRP 770 HB2 0.20 0.11 0.07 -0.04 3.23 3.57 1cfbA1 TRP 770 HB3 0.11 0.08 0.07 -0.04 3.23 3.45 1cfbA1 TRP 770 HD1 0.18 0.05 0.11 -0.04 7.22 7.52 1cfbA1 TRP 770 HE1 0.10 0.00 0.03 -0.04 10.20 10.29 1cfbA1 TRP 770 HE3 0.26 0.13 -0.28 -0.04 7.59 7.67 1cfbA1 TRP 770 HZ2 0.00 0.02 0.00 -0.04 7.44 7.43 1cfbA1 TRP 770 HZ3 0.05 0.02 -0.22 -0.04 7.13 6.94 1cfbA1 TRP 770 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1cfbA1 ARG 771 H -0.47 -0.04 -0.37 -0.55 8.46 7.03 1cfbA1 ARG 771 HA -0.34 0.16 0.56 -0.75 4.34 3.97 1cfbA1 ARG 771 HB2 -0.43 -0.05 -0.01 -0.04 1.90 1.37 1cfbA1 ARG 771 HB3 -0.37 0.01 0.03 -0.04 1.80 1.44 1cfbA1 ARG 771 HG2 -1.55 0.05 -0.04 -0.04 1.67 0.09 1cfbA1 ARG 771 HG3 -1.95 -0.06 -0.03 -0.04 1.67 -0.42 1cfbA1 ARG 771 HD2 -0.40 -0.02 -0.01 -0.04 3.22 2.76 1cfbA1 ARG 771 HD3 -0.35 0.02 -0.01 -0.04 3.22 2.83 1cfbA1 GLN 772 H 0.11 0.33 -0.22 -0.55 8.47 8.15 1cfbA1 GLN 772 HA -0.08 -0.02 0.51 -0.75 4.36 4.02 1cfbA1 GLN 772 HB2 0.08 -0.10 0.13 -0.04 2.15 2.21 1cfbA1 GLN 772 HB3 0.29 0.14 0.12 -0.04 2.02 2.53 1cfbA1 GLN 772 HG2 0.06 -0.01 -0.12 -0.04 2.40 2.28 1cfbA1 GLN 772 HG3 -0.05 -0.07 0.12 -0.04 2.39 2.35 1cfbA1 GLN 772 HE21 0.11 -0.10 0.07 -0.04 6.97 7.02 1cfbA1 GLN 772 HE22 0.10 0.61 0.19 -0.04 7.69 8.54 1cfbA1 ASN 773 H -0.33 0.05 0.20 -0.55 8.53 7.91 1cfbA1 ASN 773 HA -1.50 0.27 0.92 -0.75 4.76 3.69 1cfbA1 ASN 773 HB2 -0.61 0.30 0.30 -0.04 2.88 2.83 1cfbA1 ASN 773 HB3 -0.36 0.06 -0.01 -0.04 2.79 2.44 1cfbA1 ASN 773 HD21 -0.17 -0.06 0.01 -0.04 7.03 6.77 1cfbA1 ASN 773 HD22 -0.19 0.04 0.06 -0.04 7.74 7.60 1cfbA1 ASN 774 H -0.60 0.16 0.07 -0.55 8.53 7.61 1cfbA1 ASN 774 HA -0.86 0.28 0.63 -0.75 4.76 4.06 1cfbA1 ASN 774 HB2 -0.23 0.10 0.04 -0.04 2.88 2.75 1cfbA1 ASN 774 HB3 -0.40 0.06 -0.25 -0.04 2.79 2.16 1cfbA1 ASN 774 HD21 -0.16 -0.02 -0.07 -0.04 7.03 6.74 1cfbA1 ASN 774 HD22 -0.28 -0.06 -0.15 -0.04 7.74 7.20 1cfbA1 ILE 775 H -0.02 0.67 0.34 -0.55 8.25 8.69 1cfbA1 ILE 775 HA -0.02 0.11 0.65 -0.75 4.18 4.17 1cfbA1 ILE 775 HB -0.05 0.02 0.02 -0.04 1.89 1.84 1cfbA1 ILE 775 HG12 0.11 0.03 -0.05 -0.04 1.49 1.55 1cfbA1 ILE 775 HG13 -0.23 -0.06 -0.15 -0.04 1.21 0.73 1cfbA1 ILE 775 HG23 0.21 0.00 -0.13 -0.04 0.93 0.97 1cfbA1 ILE 775 HD13 -0.24 0.01 -0.15 -0.04 0.88 0.45 1cfbA1 VAL 776 H -0.07 0.19 0.12 -0.55 8.24 7.93 1cfbA1 VAL 776 HA -0.14 0.17 0.93 -0.75 4.13 4.34 1cfbA1 VAL 776 HB -0.06 -0.00 0.12 -0.04 2.12 2.14 1cfbA1 VAL 776 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1cfbA1 VAL 776 HG23 -0.07 0.00 -0.11 -0.04 0.95 0.73 1cfbA1 ILE 777 H -0.21 0.64 0.28 -0.55 8.25 8.41 1cfbA1 ILE 777 HA -0.13 0.12 0.84 -0.75 4.18 4.26 1cfbA1 ILE 777 HB -0.41 0.02 0.14 -0.04 1.89 1.60 1cfbA1 ILE 777 HG12 -0.79 0.03 -0.11 -0.04 1.49 0.58 1cfbA1 ILE 777 HG13 -0.54 -0.11 -0.47 -0.04 1.21 0.05 1cfbA1 ILE 777 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 1cfbA1 ILE 777 HD13 -1.61 0.01 -0.17 -0.04 0.88 -0.93 1cfbA1 ALA 778 H -0.01 0.18 0.10 -0.55 8.40 8.12 1cfbA1 ALA 778 HA -0.02 0.24 1.15 -0.75 4.34 4.96 1cfbA1 ALA 778 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 1cfbA1 ASP 779 H 0.02 0.10 0.19 -0.55 8.40 8.17 1cfbA1 ASP 779 HA 0.03 -0.00 0.36 -0.75 4.63 4.26 1cfbA1 ASP 779 HB2 0.05 0.17 0.01 -0.04 2.71 2.90 1cfbA1 ASP 779 HB3 0.04 -0.00 0.21 -0.04 2.70 2.91 1cfbA1 GLN 780 H 0.05 0.46 -0.03 -0.55 8.47 8.40 1cfbA1 GLN 780 HA 0.11 0.18 0.71 -0.75 4.36 4.61 1cfbA1 GLN 780 HB2 0.07 -0.08 -0.38 -0.04 2.15 1.73 1cfbA1 GLN 780 HB3 0.22 0.09 -0.11 -0.04 2.02 2.17 1cfbA1 GLN 780 HG2 0.03 -0.01 -0.50 -0.04 2.40 1.87 1cfbA1 GLN 780 HG3 -0.03 -0.06 -0.28 -0.04 2.39 1.98 1cfbA1 GLN 780 HE21 0.17 -0.06 -0.11 -0.04 6.97 6.92 1cfbA1 GLN 780 HE22 0.10 0.40 -0.38 -0.04 7.69 7.77 1cfbA1 PRO 781 HA 0.06 0.02 0.46 -0.51 4.44 4.47 1cfbA1 PRO 781 HB2 0.06 0.07 -0.14 -0.04 2.28 2.23 1cfbA1 PRO 781 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1cfbA1 PRO 781 HG2 0.03 0.03 0.03 -0.04 2.03 2.07 1cfbA1 PRO 781 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 1cfbA1 PRO 781 HD2 0.17 0.07 0.11 -0.04 3.68 3.99 1cfbA1 PRO 781 HD3 0.12 0.17 0.19 -0.04 3.65 4.08 1cfbA1 THR 782 H 0.08 0.04 0.10 -0.55 8.28 7.95 1cfbA1 THR 782 HA 0.13 0.22 0.53 -0.75 4.39 4.51 1cfbA1 THR 782 HB 0.07 -0.07 0.04 -0.04 4.32 4.33 1cfbA1 THR 782 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.20 1cfbA1 PHE 783 H 0.26 0.22 -0.06 -0.55 8.34 8.21 1cfbA1 PHE 783 HA 0.12 0.30 0.42 -0.75 4.62 4.71 1cfbA1 PHE 783 HB2 0.03 -0.11 -0.06 -0.04 3.15 2.97 1cfbA1 PHE 783 HB3 0.03 0.05 -0.11 -0.04 3.06 2.99 1cfbA1 PHE 783 HD2 -0.00 0.10 0.03 -0.04 7.28 7.37 1cfbA1 PHE 783 HE2 -0.18 -0.05 -0.20 -0.04 7.38 6.92 1cfbA1 PHE 783 HZ -0.17 0.04 -0.07 -0.04 7.32 7.08 1cfbA1 VAL 784 H 0.17 0.08 -0.01 -0.55 8.24 7.94 1cfbA1 VAL 784 HA -0.11 0.19 0.84 -0.75 4.13 4.30 1cfbA1 VAL 784 HB -0.18 -0.03 0.12 -0.04 2.12 1.99 1cfbA1 VAL 784 HG13 -0.02 0.05 -0.15 -0.04 0.97 0.82 1cfbA1 VAL 784 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.75 1cfbA1 LYS 785 H -0.16 0.12 0.18 -0.55 8.42 8.00 1cfbA1 LYS 785 HA -0.32 0.38 1.03 -0.75 4.32 4.66 1cfbA1 LYS 785 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1cfbA1 LYS 785 HB3 -0.14 -0.06 0.16 -0.04 1.79 1.71 1cfbA1 LYS 785 HG2 -0.20 0.02 -0.13 -0.04 1.46 1.11 1cfbA1 LYS 785 HG3 -0.44 0.06 0.10 -0.04 1.46 1.14 1cfbA1 LYS 785 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1cfbA1 LYS 785 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 1cfbA1 LYS 785 HE2 -0.08 0.00 -0.06 -0.04 2.99 2.81 1cfbA1 LYS 785 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 1cfbA1 TYR 786 H -0.12 0.64 0.41 -0.55 8.29 8.67 1cfbA1 TYR 786 HA -0.08 0.14 1.02 -0.75 4.56 4.89 1cfbA1 TYR 786 HB2 -0.05 -0.07 -0.13 -0.04 3.06 2.77 1cfbA1 TYR 786 HB3 0.07 0.04 -0.12 -0.04 2.98 2.93 1cfbA1 TYR 786 HD2 0.07 0.04 -0.35 -0.04 7.15 6.88 1cfbA1 TYR 786 HE2 0.10 -0.04 -0.14 -0.04 6.85 6.73 1cfbA1 LEU 787 H 0.01 0.75 0.31 -0.55 8.37 8.89 1cfbA1 LEU 787 HA 0.06 0.24 0.82 -0.75 4.35 4.72 1cfbA1 LEU 787 HB2 -0.31 -0.00 0.04 -0.04 1.64 1.32 1cfbA1 LEU 787 HB3 0.08 -0.00 -0.07 -0.04 1.64 1.61 1cfbA1 LEU 787 HG -0.12 -0.05 -0.19 -0.04 1.64 1.23 1cfbA1 LEU 787 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1cfbA1 LEU 787 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.79 1cfbA1 ILE 788 H 0.19 0.66 0.24 -0.55 8.25 8.79 1cfbA1 ILE 788 HA 0.46 0.28 1.07 -0.75 4.18 5.23 1cfbA1 ILE 788 HB 0.12 0.01 -0.06 -0.04 1.89 1.92 1cfbA1 ILE 788 HG12 0.19 0.01 -0.14 -0.04 1.49 1.51 1cfbA1 ILE 788 HG13 0.21 -0.11 -0.76 -0.04 1.21 0.50 1cfbA1 ILE 788 HG23 0.10 0.00 -0.24 -0.04 0.93 0.76 1cfbA1 ILE 788 HD13 0.01 -0.00 -0.24 -0.04 0.88 0.60 1cfbA1 LYS 789 H 0.12 0.66 0.35 -0.55 8.42 8.99 1cfbA1 LYS 789 HA -0.02 0.25 0.81 -0.75 4.32 4.61 1cfbA1 LYS 789 HB2 -0.40 -0.06 0.04 -0.04 1.87 1.42 1cfbA1 LYS 789 HB3 -0.21 0.00 -0.09 -0.04 1.79 1.45 1cfbA1 LYS 789 HG2 -0.08 0.14 -0.24 -0.04 1.46 1.24 1cfbA1 LYS 789 HG3 -0.07 -0.05 -0.37 -0.04 1.46 0.92 1cfbA1 LYS 789 HD2 -0.95 -0.04 -0.13 -0.04 1.69 0.52 1cfbA1 LYS 789 HD3 -0.33 -0.02 -0.11 -0.04 1.68 1.18 1cfbA1 LYS 789 HE2 -0.09 0.07 -0.11 -0.04 2.99 2.82 1cfbA1 LYS 789 HE3 0.01 -0.02 -0.15 -0.04 2.99 2.79 1cfbA1 VAL 790 H -0.10 0.28 0.11 -0.55 8.24 7.99 1cfbA1 VAL 790 HA -0.29 0.18 0.83 -0.75 4.13 4.09 1cfbA1 VAL 790 HB -0.22 0.02 0.11 -0.04 2.12 1.99 1cfbA1 VAL 790 HG13 -1.02 -0.00 -0.15 -0.04 0.97 -0.25 1cfbA1 VAL 790 HG23 -0.18 -0.00 -0.23 -0.04 0.95 0.49 1cfbA1 VAL 791 H -0.17 0.69 0.27 -0.55 8.24 8.48 1cfbA1 VAL 791 HA -0.09 0.16 1.09 -0.75 4.13 4.54 1cfbA1 VAL 791 HB -0.02 0.01 0.14 -0.04 2.12 2.21 1cfbA1 VAL 791 HG13 -0.09 0.03 -0.02 -0.04 0.97 0.84 1cfbA1 VAL 791 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.68 1cfbA1 ALA 792 H -0.05 0.16 0.29 -0.55 8.40 8.25 1cfbA1 ALA 792 HA -0.32 0.20 0.99 -0.75 4.34 4.45 1cfbA1 ALA 792 HB3 0.15 0.03 0.17 -0.04 1.41 1.72 1cfbA1 ILE 793 H -0.84 0.67 0.42 -0.55 8.25 7.94 1cfbA1 ILE 793 HA -0.29 0.20 0.96 -0.75 4.18 4.30 1cfbA1 ILE 793 HB -1.27 -0.00 -0.04 -0.04 1.89 0.54 1cfbA1 ILE 793 HG12 -0.28 0.02 -0.23 -0.04 1.49 0.97 1cfbA1 ILE 793 HG13 -0.38 -0.02 -0.49 -0.04 1.21 0.28 1cfbA1 ILE 793 HG23 -0.25 0.00 -0.22 -0.04 0.93 0.43 1cfbA1 ILE 793 HD13 -0.41 -0.02 -0.12 -0.04 0.88 0.29 1cfbA1 ASN 794 H -0.18 0.55 0.24 -0.55 8.53 8.59 1cfbA1 ASN 794 HA -0.13 0.29 0.46 -0.75 4.76 4.63 1cfbA1 ASN 794 HB2 -0.16 -0.00 -0.05 -0.04 2.88 2.63 1cfbA1 ASN 794 HB3 0.02 0.10 -0.00 -0.04 2.79 2.87 1cfbA1 ASN 794 HD21 -0.08 0.33 -0.08 -0.04 7.03 7.16 1cfbA1 ASN 794 HD22 -0.04 0.53 0.12 -0.04 7.74 8.31 1cfbA1 ASP 795 H -0.13 0.54 0.06 -0.55 8.40 8.32 1cfbA1 ASP 795 HA -0.04 0.05 0.29 -0.75 4.63 4.17 1cfbA1 ASP 795 HB2 -0.15 -0.01 0.10 -0.04 2.71 2.60 1cfbA1 ASP 795 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.54 1cfbA1 ARG 796 H -0.10 0.10 -0.38 -0.55 8.46 7.53 1cfbA1 ARG 796 HA -0.04 0.09 0.50 -0.75 4.34 4.13 1cfbA1 ARG 796 HB2 -0.05 0.14 -0.43 -0.04 1.90 1.52 1cfbA1 ARG 796 HB3 -0.02 -0.04 -0.13 -0.04 1.80 1.56 1cfbA1 ARG 796 HG2 -0.08 -0.09 -0.14 -0.04 1.67 1.31 1cfbA1 ARG 796 HG3 -0.04 0.03 -0.32 -0.04 1.67 1.29 1cfbA1 ARG 796 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.08 1cfbA1 ARG 796 HD3 -0.03 0.03 -0.08 -0.04 3.22 3.10 1cfbA1 GLY 797 H -0.08 0.41 -0.22 -0.55 8.43 7.99 1cfbA1 GLY 797 HA2 -0.07 -0.01 0.24 -0.51 4.01 3.66 1cfbA1 GLY 797 HA3 -0.05 0.19 0.89 -0.51 4.01 4.54 1cfbA1 GLU 798 H -0.08 0.06 0.16 -0.55 8.60 8.19 1cfbA1 GLU 798 HA -0.15 0.11 0.78 -0.75 4.29 4.27 1cfbA1 GLU 798 HB2 -0.11 -0.00 0.16 -0.04 2.09 2.09 1cfbA1 GLU 798 HB3 -0.14 -0.08 0.11 -0.04 1.99 1.84 1cfbA1 GLU 798 HG2 -0.06 -0.09 0.05 -0.04 2.34 2.20 1cfbA1 GLU 798 HG3 -0.05 0.34 -0.18 -0.04 2.34 2.41 1cfbA1 SER 799 H -0.06 0.37 0.32 -0.55 8.46 8.54 1cfbA1 SER 799 HA 0.05 0.26 0.45 -0.75 4.49 4.50 1cfbA1 SER 799 HB2 0.07 -0.09 -0.17 -0.04 3.95 3.72 1cfbA1 SER 799 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 1cfbA1 ASN 800 H 0.13 0.38 0.11 -0.55 8.53 8.60 1cfbA1 ASN 800 HA 0.02 0.17 0.61 -0.75 4.76 4.80 1cfbA1 ASN 800 HB2 0.00 -0.06 0.17 -0.04 2.88 2.95 1cfbA1 ASN 800 HB3 0.06 0.02 0.04 -0.04 2.79 2.87 1cfbA1 ASN 800 HD21 -0.42 -0.01 -0.02 -0.04 7.03 6.55 1cfbA1 ASN 800 HD22 -0.02 -0.04 0.00 -0.04 7.74 7.64 1cfbA1 VAL 801 H 0.03 0.17 -0.52 -0.55 8.24 7.37 1cfbA1 VAL 801 HA 0.01 0.14 0.79 -0.75 4.13 4.30 1cfbA1 VAL 801 HB 0.02 0.04 -0.03 -0.04 2.12 2.10 1cfbA1 VAL 801 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1cfbA1 VAL 801 HG23 0.05 -0.03 -0.21 -0.04 0.95 0.72 1cfbA1 ALA 802 H 0.00 0.11 0.03 -0.55 8.40 7.99 1cfbA1 ALA 802 HA -0.02 0.05 0.47 -0.75 4.34 4.09 1cfbA1 ALA 802 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1cfbA1 ALA 803 H -0.04 0.07 0.14 -0.55 8.40 8.03 1cfbA1 ALA 803 HA -0.01 0.07 0.55 -0.75 4.34 4.20 1cfbA1 ALA 803 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 1cfbA1 GLU 804 H 0.01 0.11 0.17 -0.55 8.60 8.34 1cfbA1 GLU 804 HA 0.03 0.06 0.51 -0.75 4.29 4.13 1cfbA1 GLU 804 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 1cfbA1 GLU 804 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 1cfbA1 GLU 804 HG2 0.05 0.08 -0.42 -0.04 2.34 2.01 1cfbA1 GLU 804 HG3 0.04 -0.01 0.00 -0.04 2.34 2.32 1cfbA1 GLU 805 H 0.06 0.11 0.11 -0.55 8.60 8.34 1cfbA1 GLU 805 HA 0.13 0.23 0.69 -0.75 4.29 4.59 1cfbA1 GLU 805 HB2 0.11 -0.05 0.17 -0.04 2.09 2.27 1cfbA1 GLU 805 HB3 0.19 -0.01 -0.01 -0.04 1.99 2.11 1cfbA1 GLU 805 HG2 0.20 0.04 -0.13 -0.04 2.34 2.41 1cfbA1 GLU 805 HG3 0.12 0.02 -0.02 -0.04 2.34 2.41 1cfbA1 VAL 806 H 0.10 0.79 0.30 -0.55 8.24 8.88 1cfbA1 VAL 806 HA 0.06 0.05 0.68 -0.75 4.13 4.16 1cfbA1 VAL 806 HB 0.07 -0.02 -0.00 -0.04 2.12 2.13 1cfbA1 VAL 806 HG13 0.05 0.05 -0.15 -0.04 0.97 0.87 1cfbA1 VAL 806 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 1cfbA1 VAL 807 H 0.03 0.11 0.21 -0.55 8.24 8.05 1cfbA1 VAL 807 HA -0.04 0.30 0.98 -0.75 4.13 4.61 1cfbA1 VAL 807 HB 0.02 -0.05 0.20 -0.04 2.12 2.24 1cfbA1 VAL 807 HG13 -0.21 0.00 -0.02 -0.04 0.97 0.70 1cfbA1 VAL 807 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 1cfbA1 GLY 808 H -0.13 0.54 0.36 -0.55 8.43 8.65 1cfbA1 GLY 808 HA2 -0.06 0.28 0.95 -0.51 4.01 4.67 1cfbA1 GLY 808 HA3 -0.04 -0.08 0.30 -0.51 4.01 3.67 1cfbA1 TYR 809 H 0.09 0.50 0.18 -0.55 8.29 8.51 1cfbA1 TYR 809 HA 0.18 0.31 1.07 -0.75 4.56 5.37 1cfbA1 TYR 809 HB2 0.12 -0.02 0.08 -0.04 3.06 3.20 1cfbA1 TYR 809 HB3 0.14 0.13 0.06 -0.04 2.98 3.27 1cfbA1 TYR 809 HD2 -0.08 0.01 -0.21 -0.04 7.15 6.83 1cfbA1 TYR 809 HE2 -0.08 -0.05 -0.09 -0.04 6.85 6.59 1cfbA1 SER 810 H 0.37 0.37 0.27 -0.55 8.46 8.92 1cfbA1 SER 810 HA 0.05 0.07 0.70 -0.75 4.49 4.55 1cfbA1 SER 810 HB2 0.13 0.04 -0.02 -0.04 3.95 4.06 1cfbA1 SER 810 HB3 0.25 -0.06 -0.04 -0.04 3.93 4.04 1cfbA1 GLY 811 H 0.07 0.42 0.34 -0.55 8.43 8.72 1cfbA1 GLY 811 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 1cfbA1 GLY 811 HA3 0.13 -0.01 0.66 -0.51 4.01 4.28 1cfbA1 GLU 812 H 0.03 0.04 -0.01 -0.55 8.60 8.11 1cfbA1 GLU 812 HA 0.04 0.37 0.47 -0.75 4.29 4.42 1cfbA1 GLU 812 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.97 1cfbA1 GLU 812 HB3 0.00 0.03 0.09 -0.04 1.99 2.06 1cfbA1 GLU 812 HG2 0.00 0.16 -0.33 -0.04 2.34 2.14 1cfbA1 GLU 812 HG3 0.01 -0.24 -0.50 -0.04 2.34 1.57 1cfbA1 ASP 813 H 0.07 0.13 -0.26 -0.55 8.40 7.79 1cfbA1 ASP 813 HA -0.01 0.20 0.95 -0.75 4.63 5.01 1cfbA1 ASP 813 HB2 -0.37 0.03 -0.02 -0.04 2.71 2.31 1cfbA1 ASP 813 HB3 -0.20 -0.04 0.03 -0.04 2.70 2.45 1cfbA1 ARG 814 H -0.00 0.11 0.04 -0.55 8.46 8.06 1cfbA1 ARG 814 HA -0.28 0.28 0.67 -0.75 4.34 4.26 1cfbA1 ARG 814 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1cfbA1 ARG 814 HB3 -0.05 0.03 0.04 -0.04 1.80 1.77 1cfbA1 ARG 814 HG2 0.21 0.10 -0.15 -0.04 1.67 1.79 1cfbA1 ARG 814 HG3 0.08 -0.02 -0.17 -0.04 1.67 1.51 1cfbA1 ARG 814 HD2 0.11 0.03 -0.03 -0.04 3.22 3.29 1cfbA1 ARG 814 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.21