============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 13 1.000 -9.101 65.177 3.711 -99.200 -91.000 HIS 14 0.900 -9.002 62.060 11.759 -99.200 -91.000 PHE 16 1.000 -11.962 73.770 5.053 -99.200 -91.000 TYR 19 0.840 -4.180 78.445 6.493 -99.200 -91.000 HIS 22 0.900 -2.631 88.620 5.357 -99.200 -91.000 PHE 25 1.000 6.631 81.027 11.793 -99.200 -91.000 TRP 26 1.040 -0.596 79.556 15.932 -99.200 -91.000 TRP6 26 1.020 -2.741 78.613 15.669 -99.200 -91.000 HIS 44 0.900 -8.588 77.015 0.194 -99.200 -91.000 PHE 48 1.000 -4.847 72.694 -6.126 -99.200 -91.000 TYR 66 0.840 -16.929 63.447 13.139 -99.200 -91.000 PHE 70 1.000 -15.124 78.423 9.356 -99.200 -91.000 PHE 76 1.000 -11.557 82.852 8.619 -99.200 -91.000 TRP 81 1.040 -17.543 85.867 7.823 -99.200 -91.000 TRP6 81 1.020 -17.758 83.817 8.965 -99.200 -91.000 HIS 83 0.900 -13.656 83.187 -0.318 -99.200 -91.000 TYR 84 0.840 -15.917 80.003 5.143 -99.200 -91.000 TYR 87 0.840 -22.250 77.571 0.688 -99.200 -91.000 PHE 88 1.000 -21.559 79.654 7.081 -99.200 -91.000 HIS 90 0.900 -28.221 83.820 -1.375 -99.200 -91.000 HIS 91 0.900 -25.822 77.585 -0.693 -99.200 -91.000 PHE 94 1.000 -19.833 74.430 8.944 -99.200 -91.000 HIS 95 0.900 -28.242 73.609 11.912 -99.200 -91.000 TYR 112 0.840 -10.766 98.703 14.507 -99.200 -91.000 TYR 118 0.840 -17.906 90.360 6.567 -99.200 -91.000 HIS 119 0.900 -26.426 90.976 9.030 -99.200 -91.000 TYR 129 0.840 -14.185 83.508 21.271 -99.200 -91.000 TRP 132 1.040 -1.817 81.156 20.353 -99.200 -91.000 TRP6 132 1.020 -1.198 78.884 20.551 -99.200 -91.000 PHE 142 1.000 -5.795 76.562 21.121 -99.200 -91.000 TRP 143 1.040 -1.313 72.778 21.439 -99.200 -91.000 TRP6 143 1.020 -1.941 73.558 19.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fyvA1 ASN 625 HA 0.04 -0.09 0.13 -0.75 4.76 4.09 1fyvA1 ASN 625 HB2 0.12 0.10 -0.12 -0.04 2.88 2.94 1fyvA1 ASN 625 HB3 0.07 -0.07 0.06 -0.04 2.79 2.80 1fyvA1 ASN 625 HD21 -0.09 0.36 0.16 -0.04 7.03 7.41 1fyvA1 ASN 625 HD22 -0.10 0.01 -0.00 -0.04 7.74 7.61 1fyvA1 ILE 626 H 0.08 0.07 0.04 -0.55 8.25 7.89 1fyvA1 ILE 626 HA -0.04 0.03 0.28 -0.75 4.18 3.69 1fyvA1 ILE 626 HB -0.08 -0.04 0.02 -0.04 1.89 1.75 1fyvA1 ILE 626 HG12 0.08 -0.06 0.09 -0.04 1.49 1.56 1fyvA1 ILE 626 HG13 -0.17 0.08 0.03 -0.04 1.21 1.11 1fyvA1 ILE 626 HG23 -0.42 -0.02 -0.27 -0.04 0.93 0.17 1fyvA1 ILE 626 HD13 0.01 0.11 0.07 -0.04 0.88 1.03 1fyvA1 PRO 627 HA -0.02 0.16 0.70 -0.51 4.44 4.77 1fyvA1 PRO 627 HB2 -0.05 -0.17 0.24 -0.04 2.28 2.27 1fyvA1 PRO 627 HB3 -0.02 0.01 0.15 -0.04 2.02 2.11 1fyvA1 PRO 627 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.00 1fyvA1 PRO 627 HG3 -0.01 0.20 0.04 -0.04 2.03 2.22 1fyvA1 PRO 627 HD2 -0.06 0.03 0.11 -0.04 3.68 3.72 1fyvA1 PRO 627 HD3 -0.03 0.12 0.07 -0.04 3.65 3.77 1fyvA1 LEU 628 H -0.20 0.36 -0.00 -0.55 8.37 7.98 1fyvA1 LEU 628 HA -0.23 0.02 0.13 -0.75 4.35 3.51 1fyvA1 LEU 628 HB2 -0.19 -0.05 0.05 -0.04 1.64 1.41 1fyvA1 LEU 628 HB3 -0.15 0.15 -0.08 -0.04 1.64 1.51 1fyvA1 LEU 628 HG -0.24 -0.03 -0.16 -0.04 1.64 1.17 1fyvA1 LEU 628 HD13 -0.91 -0.01 -0.16 -0.04 0.93 -0.19 1fyvA1 LEU 628 HD23 -0.17 0.02 -0.46 -0.04 0.89 0.24 1fyvA1 GLU 629 H -0.08 -0.05 -0.60 -0.55 8.60 7.33 1fyvA1 GLU 629 HA -0.05 0.10 0.43 -0.75 4.29 4.01 1fyvA1 GLU 629 HB2 -0.04 -0.09 0.12 -0.04 2.09 2.04 1fyvA1 GLU 629 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 1fyvA1 GLU 629 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1fyvA1 GLU 629 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 1fyvA1 GLU 630 H -0.05 0.08 0.04 -0.55 8.60 8.12 1fyvA1 GLU 630 HA -0.03 -0.00 0.29 -0.75 4.29 3.79 1fyvA1 GLU 630 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 1fyvA1 GLU 630 HB3 -0.03 -0.06 0.19 -0.04 1.99 2.05 1fyvA1 GLU 630 HG2 -0.03 -0.03 0.13 -0.04 2.34 2.37 1fyvA1 GLU 630 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.33 1fyvA1 LEU 631 H -0.06 0.53 -1.19 -0.55 8.37 7.11 1fyvA1 LEU 631 HA -0.05 0.01 0.82 -0.75 4.35 4.38 1fyvA1 LEU 631 HB2 -0.12 0.18 -0.08 -0.04 1.64 1.58 1fyvA1 LEU 631 HB3 -0.05 0.07 -0.08 -0.04 1.64 1.54 1fyvA1 LEU 631 HG -0.05 -0.15 0.04 -0.04 1.64 1.44 1fyvA1 LEU 631 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.51 1fyvA1 LEU 631 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 1fyvA1 GLN 632 H 0.00 0.04 0.15 -0.55 8.47 8.12 1fyvA1 GLN 632 HA 0.01 0.02 0.39 -0.75 4.36 4.02 1fyvA1 GLN 632 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1fyvA1 GLN 632 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1fyvA1 GLN 632 HG2 0.04 -0.01 0.09 -0.04 2.40 2.47 1fyvA1 GLN 632 HG3 0.03 0.04 0.19 -0.04 2.39 2.60 1fyvA1 GLN 632 HE21 0.13 0.06 0.04 -0.04 6.97 7.16 1fyvA1 GLN 632 HE22 0.08 -0.02 0.04 -0.04 7.69 7.75 1fyvA1 ARG 633 H 0.04 -0.02 -0.01 -0.55 8.46 7.91 1fyvA1 ARG 633 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1fyvA1 ARG 633 HB2 0.06 0.03 -0.00 -0.04 1.90 1.95 1fyvA1 ARG 633 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 1fyvA1 ARG 633 HG2 0.05 -0.07 0.05 -0.04 1.67 1.66 1fyvA1 ARG 633 HG3 0.06 0.06 0.02 -0.04 1.67 1.77 1fyvA1 ARG 633 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 1fyvA1 ARG 633 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 1fyvA1 ASN 634 H 0.02 0.06 0.05 -0.55 8.53 8.11 1fyvA1 ASN 634 HA -0.02 0.36 0.85 -0.75 4.76 5.20 1fyvA1 ASN 634 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.88 1fyvA1 ASN 634 HB3 -0.00 -0.07 0.20 -0.04 2.79 2.88 1fyvA1 ASN 634 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 1fyvA1 ASN 634 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1fyvA1 LEU 635 H -0.00 0.26 -0.32 -0.55 8.37 7.77 1fyvA1 LEU 635 HA 0.04 0.04 0.47 -0.75 4.35 4.14 1fyvA1 LEU 635 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.61 1fyvA1 LEU 635 HB3 0.10 0.07 -0.10 -0.04 1.64 1.67 1fyvA1 LEU 635 HG 0.07 -0.12 -0.18 -0.04 1.64 1.38 1fyvA1 LEU 635 HD13 0.26 0.00 -0.12 -0.04 0.93 1.03 1fyvA1 LEU 635 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 1fyvA1 GLN 636 H 0.02 0.40 0.36 -0.55 8.47 8.70 1fyvA1 GLN 636 HA -0.23 0.14 0.80 -0.75 4.36 4.32 1fyvA1 GLN 636 HB2 -0.24 0.01 0.13 -0.04 2.15 2.01 1fyvA1 GLN 636 HB3 -0.79 -0.07 0.07 -0.04 2.02 1.18 1fyvA1 GLN 636 HG2 -0.16 0.00 -0.02 -0.04 2.40 2.18 1fyvA1 GLN 636 HG3 -0.08 0.10 0.00 -0.04 2.39 2.37 1fyvA1 GLN 636 HE21 0.00 -0.06 0.00 -0.04 6.97 6.87 1fyvA1 GLN 636 HE22 -0.01 0.06 0.02 -0.04 7.69 7.71 1fyvA1 PHE 637 H 0.15 0.45 0.24 -0.55 8.34 8.62 1fyvA1 PHE 637 HA 0.12 0.21 0.88 -0.75 4.62 5.08 1fyvA1 PHE 637 HB2 0.14 -0.09 -0.17 -0.04 3.15 2.99 1fyvA1 PHE 637 HB3 0.16 0.23 -0.05 -0.04 3.06 3.35 1fyvA1 PHE 637 HD2 0.09 0.03 -0.45 -0.04 7.28 6.91 1fyvA1 PHE 637 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 1fyvA1 PHE 637 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 1fyvA1 HIS 638 H 0.54 0.62 0.33 -0.55 8.41 9.36 1fyvA1 HIS 638 HA 0.17 0.04 0.54 -0.75 4.63 4.62 1fyvA1 HIS 638 HB2 0.12 0.02 0.05 -0.04 3.26 3.40 1fyvA1 HIS 638 HB3 0.12 -0.03 -0.01 -0.04 3.20 3.23 1fyvA1 HIS 638 HD2 0.02 -0.10 -0.07 -0.04 6.97 6.77 1fyvA1 HIS 638 HE1 0.00 -0.02 0.06 -0.04 7.75 7.75 1fyvA1 ALA 639 H 0.31 0.38 0.14 -0.55 8.40 8.68 1fyvA1 ALA 639 HA 0.21 0.38 0.62 -0.75 4.34 4.80 1fyvA1 ALA 639 HB3 0.13 0.00 -0.20 -0.04 1.41 1.30 1fyvA1 PHE 640 H 0.25 0.61 0.34 -0.55 8.34 8.98 1fyvA1 PHE 640 HA 0.01 0.08 0.88 -0.75 4.62 4.84 1fyvA1 PHE 640 HB2 0.07 0.15 -0.13 -0.04 3.15 3.20 1fyvA1 PHE 640 HB3 0.13 0.07 0.16 -0.04 3.06 3.38 1fyvA1 PHE 640 HD2 0.17 0.12 -0.08 -0.04 7.28 7.45 1fyvA1 PHE 640 HE2 0.34 -0.18 -0.09 -0.04 7.38 7.41 1fyvA1 PHE 640 HZ 0.30 -0.08 -0.07 -0.04 7.32 7.43 1fyvA1 ILE 641 H 0.02 0.49 0.23 -0.55 8.25 8.44 1fyvA1 ILE 641 HA -0.12 0.24 0.99 -0.75 4.18 4.53 1fyvA1 ILE 641 HB 0.03 -0.03 0.12 -0.04 1.89 1.96 1fyvA1 ILE 641 HG12 0.02 0.05 -0.20 -0.04 1.49 1.32 1fyvA1 ILE 641 HG13 0.03 0.04 -0.24 -0.04 1.21 0.99 1fyvA1 ILE 641 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.65 1fyvA1 ILE 641 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1fyvA1 SER 642 H -0.10 0.83 0.31 -0.55 8.46 8.96 1fyvA1 SER 642 HA 0.02 0.07 0.91 -0.75 4.49 4.73 1fyvA1 SER 642 HB2 -0.12 0.02 -0.02 -0.04 3.95 3.79 1fyvA1 SER 642 HB3 0.28 0.08 0.21 -0.04 3.93 4.45 1fyvA1 TYR 643 H 0.08 0.22 0.14 -0.55 8.29 8.18 1fyvA1 TYR 643 HA 0.33 0.21 0.81 -0.75 4.56 5.16 1fyvA1 TYR 643 HB2 0.16 -0.10 0.10 -0.04 3.06 3.18 1fyvA1 TYR 643 HB3 0.12 0.06 -0.24 -0.04 2.98 2.87 1fyvA1 TYR 643 HD2 0.08 0.12 -0.32 -0.04 7.15 6.99 1fyvA1 TYR 643 HE2 0.01 0.01 -0.10 -0.04 6.85 6.72 1fyvA1 SER 644 H 0.42 0.18 0.13 -0.55 8.46 8.64 1fyvA1 SER 644 HA 0.06 0.26 0.80 -0.75 4.49 4.85 1fyvA1 SER 644 HB2 0.15 0.11 -0.20 -0.04 3.95 3.96 1fyvA1 SER 644 HB3 0.23 -0.06 0.02 -0.04 3.93 4.07 1fyvA1 GLY 645 H 0.07 0.28 0.12 -0.55 8.43 8.36 1fyvA1 GLY 645 HA2 0.14 0.09 0.32 -0.51 4.01 4.06 1fyvA1 GLY 645 HA3 0.07 0.13 0.31 -0.51 4.01 4.01 1fyvA1 HIS 646 H 0.43 0.03 -0.44 -0.55 8.41 7.88 1fyvA1 HIS 646 HA 0.08 0.15 0.44 -0.75 4.63 4.55 1fyvA1 HIS 646 HB2 0.08 -0.11 0.00 -0.04 3.26 3.19 1fyvA1 HIS 646 HB3 0.06 0.06 -0.00 -0.04 3.20 3.28 1fyvA1 HIS 646 HD2 0.03 0.04 0.01 -0.04 6.97 7.00 1fyvA1 HIS 646 HE1 0.01 0.05 -0.00 -0.04 7.75 7.77 1fyvA1 ASP 647 H 0.29 0.34 -0.19 -0.55 8.40 8.29 1fyvA1 ASP 647 HA 0.17 0.15 0.59 -0.75 4.63 4.79 1fyvA1 ASP 647 HB2 0.29 0.03 0.09 -0.04 2.71 3.08 1fyvA1 ASP 647 HB3 0.15 0.00 0.15 -0.04 2.70 2.96 1fyvA1 SER 648 H 0.24 0.40 -0.80 -0.55 8.46 7.76 1fyvA1 SER 648 HA 0.15 -0.04 0.30 -0.75 4.49 4.15 1fyvA1 SER 648 HB2 0.24 -0.03 0.15 -0.04 3.95 4.27 1fyvA1 SER 648 HB3 0.15 0.13 0.13 -0.04 3.93 4.31 1fyvA1 PHE 649 H 0.27 0.22 -0.16 -0.55 8.34 8.11 1fyvA1 PHE 649 HA 0.01 0.09 0.34 -0.75 4.62 4.31 1fyvA1 PHE 649 HB2 0.04 0.02 0.08 -0.04 3.15 3.26 1fyvA1 PHE 649 HB3 0.08 0.00 0.01 -0.04 3.06 3.11 1fyvA1 PHE 649 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 1fyvA1 PHE 649 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1fyvA1 PHE 649 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1fyvA1 TRP 650 H 0.32 0.20 -0.27 -0.55 7.97 7.67 1fyvA1 TRP 650 HA -0.11 0.13 0.49 -0.75 4.62 4.38 1fyvA1 TRP 650 HB2 -0.08 0.02 0.06 -0.04 3.23 3.19 1fyvA1 TRP 650 HB3 -0.14 0.06 0.11 -0.04 3.23 3.22 1fyvA1 TRP 650 HD1 -0.30 0.04 0.00 -0.04 7.22 6.93 1fyvA1 TRP 650 HE1 -2.35 0.06 -0.02 -0.04 10.20 7.84 1fyvA1 TRP 650 HE3 -0.20 0.00 -0.13 -0.04 7.59 7.22 1fyvA1 TRP 650 HZ2 -1.29 0.04 -0.08 -0.04 7.44 6.07 1fyvA1 TRP 650 HZ3 -0.11 -0.00 -0.08 -0.04 7.13 6.90 1fyvA1 TRP 650 HH2 -0.01 0.05 -0.11 -0.04 7.19 7.08 1fyvA1 VAL 651 H 0.06 0.47 -0.01 -0.55 8.24 8.22 1fyvA1 VAL 651 HA -0.50 -0.03 0.45 -0.75 4.13 3.30 1fyvA1 VAL 651 HB -0.46 0.04 0.13 -0.04 2.12 1.79 1fyvA1 VAL 651 HG13 -0.63 0.01 -0.16 -0.04 0.97 0.15 1fyvA1 VAL 651 HG23 -0.29 0.03 -0.05 -0.04 0.95 0.61 1fyvA1 LYS 652 H -0.23 0.59 0.01 -0.55 8.42 8.24 1fyvA1 LYS 652 HA -0.22 -0.01 0.29 -0.75 4.32 3.62 1fyvA1 LYS 652 HB2 -0.19 0.10 0.05 -0.04 1.87 1.78 1fyvA1 LYS 652 HB3 -0.16 0.00 0.00 -0.04 1.79 1.59 1fyvA1 LYS 652 HG2 -0.12 -0.11 0.06 -0.04 1.46 1.24 1fyvA1 LYS 652 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 1fyvA1 LYS 652 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1fyvA1 LYS 652 HD3 -0.09 0.01 0.01 -0.04 1.68 1.58 1fyvA1 LYS 652 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1fyvA1 LYS 652 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.90 1fyvA1 ASN 653 H -0.41 0.16 -0.59 -0.55 8.53 7.15 1fyvA1 ASN 653 HA -0.30 0.22 1.04 -0.75 4.76 4.96 1fyvA1 ASN 653 HB2 -0.66 0.18 0.12 -0.04 2.88 2.48 1fyvA1 ASN 653 HB3 -0.36 -0.06 0.06 -0.04 2.79 2.40 1fyvA1 ASN 653 HD21 -0.26 -0.04 -0.03 -0.04 7.03 6.65 1fyvA1 ASN 653 HD22 -0.25 0.00 0.03 -0.04 7.74 7.48 1fyvA1 GLU 654 H -0.60 0.59 0.04 -0.55 8.60 8.09 1fyvA1 GLU 654 HA -0.28 0.17 0.96 -0.75 4.29 4.39 1fyvA1 GLU 654 HB2 -0.69 -0.07 0.10 -0.04 2.09 1.38 1fyvA1 GLU 654 HB3 -2.11 -0.10 0.20 -0.04 1.99 -0.05 1fyvA1 GLU 654 HG2 -0.24 -0.04 -0.01 -0.04 2.34 2.01 1fyvA1 GLU 654 HG3 0.46 -0.01 -0.06 -0.04 2.34 2.69 1fyvA1 LEU 655 H -1.26 0.25 0.21 -0.55 8.37 7.03 1fyvA1 LEU 655 HA -0.17 0.04 0.28 -0.75 4.35 3.74 1fyvA1 LEU 655 HB2 -1.04 -0.06 0.14 -0.04 1.64 0.63 1fyvA1 LEU 655 HB3 -0.36 -0.04 0.10 -0.04 1.64 1.30 1fyvA1 LEU 655 HG -0.01 -0.02 -0.07 -0.04 1.64 1.50 1fyvA1 LEU 655 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1fyvA1 LEU 655 HD23 0.12 0.02 -0.18 -0.04 0.89 0.81 1fyvA1 LEU 656 H -0.34 0.45 0.02 -0.55 8.37 7.95 1fyvA1 LEU 656 HA -0.16 0.00 0.31 -0.75 4.35 3.74 1fyvA1 LEU 656 HB2 -0.23 0.15 -0.01 -0.04 1.64 1.51 1fyvA1 LEU 656 HB3 -0.16 0.05 -0.08 -0.04 1.64 1.41 1fyvA1 LEU 656 HG -0.09 0.01 -0.03 -0.04 1.64 1.49 1fyvA1 LEU 656 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1fyvA1 LEU 656 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.64 1fyvA1 PRO 657 HA -0.17 -0.03 0.53 -0.51 4.44 4.26 1fyvA1 PRO 657 HB2 -0.19 0.03 -0.03 -0.04 2.28 2.04 1fyvA1 PRO 657 HB3 -0.17 0.01 0.06 -0.04 2.02 1.88 1fyvA1 PRO 657 HG2 -0.30 0.16 -0.19 -0.04 2.03 1.66 1fyvA1 PRO 657 HG3 -0.23 0.13 -0.14 -0.04 2.03 1.75 1fyvA1 PRO 657 HD2 -0.34 0.01 -0.71 -0.04 3.68 2.60 1fyvA1 PRO 657 HD3 -0.23 0.24 -0.13 -0.04 3.65 3.49 1fyvA1 ASN 658 H -0.47 0.54 -0.23 -0.55 8.53 7.83 1fyvA1 ASN 658 HA -0.44 0.04 0.45 -0.75 4.76 4.06 1fyvA1 ASN 658 HB2 -1.35 0.24 0.10 -0.04 2.88 1.83 1fyvA1 ASN 658 HB3 -1.51 -0.09 0.06 -0.04 2.79 1.21 1fyvA1 ASN 658 HD21 -0.64 -0.04 0.02 -0.04 7.03 6.33 1fyvA1 ASN 658 HD22 -1.84 -0.05 0.04 -0.04 7.74 5.84 1fyvA1 LEU 659 H -0.26 0.18 -0.68 -0.55 8.37 7.06 1fyvA1 LEU 659 HA -0.13 0.18 0.81 -0.75 4.35 4.45 1fyvA1 LEU 659 HB2 -0.14 0.20 0.02 -0.04 1.64 1.68 1fyvA1 LEU 659 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.40 1fyvA1 LEU 659 HG -0.02 0.05 -0.09 -0.04 1.64 1.54 1fyvA1 LEU 659 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 1fyvA1 LEU 659 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 1fyvA1 GLU 660 H -0.14 0.77 0.27 -0.55 8.60 8.95 1fyvA1 GLU 660 HA -0.08 0.12 0.50 -0.75 4.29 4.08 1fyvA1 GLU 660 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.01 1fyvA1 GLU 660 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.89 1fyvA1 GLU 660 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 1fyvA1 GLU 660 HG3 -0.08 0.14 0.10 -0.04 2.34 2.46 1fyvA1 LYS 661 H -0.14 0.41 0.03 -0.55 8.42 8.17 1fyvA1 LYS 661 HA -0.08 -0.02 0.36 -0.75 4.32 3.83 1fyvA1 LYS 661 HB2 -0.15 0.37 0.14 -0.04 1.87 2.19 1fyvA1 LYS 661 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 1fyvA1 LYS 661 HG2 -0.11 -0.05 0.03 -0.04 1.46 1.29 1fyvA1 LYS 661 HG3 -0.08 -0.05 0.08 -0.04 1.46 1.36 1fyvA1 LYS 661 HD2 -0.10 -0.09 0.04 -0.04 1.69 1.49 1fyvA1 LYS 661 HD3 -0.15 0.07 0.26 -0.04 1.68 1.82 1fyvA1 LYS 661 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 1fyvA1 LYS 661 HE3 -0.10 -0.03 0.02 -0.04 2.99 2.83 1fyvA1 GLU 662 H -0.11 0.18 -1.30 -0.55 8.60 6.83 1fyvA1 GLU 662 HA -0.06 0.16 0.93 -0.75 4.29 4.57 1fyvA1 GLU 662 HB2 -0.10 -0.05 -0.17 -0.04 2.09 1.73 1fyvA1 GLU 662 HB3 -0.08 0.09 0.11 -0.04 1.99 2.06 1fyvA1 GLU 662 HG2 -0.05 0.04 0.08 -0.04 2.34 2.37 1fyvA1 GLU 662 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 1fyvA1 GLY 663 H -0.06 0.29 -0.24 -0.55 8.43 7.87 1fyvA1 GLY 663 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.65 1fyvA1 GLY 663 HA3 -0.05 0.06 0.20 -0.51 4.01 3.72 1fyvA1 GLN 665 HA 0.17 -0.09 0.24 -0.75 4.36 3.93 1fyvA1 GLN 665 HB2 0.34 -0.19 0.34 -0.04 2.15 2.60 1fyvA1 GLN 665 HB3 0.20 0.06 0.10 -0.04 2.02 2.34 1fyvA1 GLN 665 HG2 0.31 0.06 0.44 -0.04 2.40 3.17 1fyvA1 GLN 665 HG3 0.07 0.07 0.13 -0.04 2.39 2.61 1fyvA1 GLN 665 HE21 0.03 -0.09 -0.10 -0.04 6.97 6.77 1fyvA1 GLN 665 HE22 0.07 0.33 0.00 -0.04 7.69 8.05 1fyvA1 ILE 666 H 0.18 0.09 0.15 -0.55 8.25 8.13 1fyvA1 ILE 666 HA 0.19 0.37 1.08 -0.75 4.18 5.06 1fyvA1 ILE 666 HB 0.05 -0.09 0.04 -0.04 1.89 1.85 1fyvA1 ILE 666 HG12 0.02 -0.08 -0.12 -0.04 1.49 1.26 1fyvA1 ILE 666 HG13 0.08 0.10 -0.17 -0.04 1.21 1.19 1fyvA1 ILE 666 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.74 1fyvA1 ILE 666 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1fyvA1 CYS 667 H -0.04 0.54 0.39 -0.55 8.50 8.84 1fyvA1 CYS 667 HA -0.50 0.21 0.95 -0.75 4.58 4.48 1fyvA1 CYS 667 HB2 -1.46 0.11 -0.03 -0.04 2.97 1.55 1fyvA1 CYS 667 HB3 -0.40 0.08 0.04 -0.04 2.97 2.66 1fyvA1 LEU 668 H -0.01 0.25 0.09 -0.55 8.37 8.16 1fyvA1 LEU 668 HA 0.18 0.28 0.86 -0.75 4.35 4.92 1fyvA1 LEU 668 HB2 0.05 -0.01 0.23 -0.04 1.64 1.86 1fyvA1 LEU 668 HB3 0.05 -0.13 0.12 -0.04 1.64 1.64 1fyvA1 LEU 668 HG 0.14 0.09 0.01 -0.04 1.64 1.84 1fyvA1 LEU 668 HD13 0.03 0.02 -0.46 -0.04 0.93 0.48 1fyvA1 LEU 668 HD23 0.05 0.00 -0.03 -0.04 0.89 0.88 1fyvA1 HIS 669 H 0.39 0.27 -0.00 -0.55 8.41 8.52 1fyvA1 HIS 669 HA 0.07 0.20 0.01 -0.75 4.63 4.16 1fyvA1 HIS 669 HB2 0.02 0.03 -0.08 -0.04 3.26 3.19 1fyvA1 HIS 669 HB3 0.14 0.03 -0.02 -0.04 3.20 3.31 1fyvA1 HIS 669 HD2 0.28 0.02 0.00 -0.04 6.97 7.23 1fyvA1 HIS 669 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.57 1fyvA1 GLU 670 H -0.19 -0.15 -1.13 -0.55 8.60 6.59 1fyvA1 GLU 670 HA -0.15 0.14 0.63 -0.75 4.29 4.15 1fyvA1 GLU 670 HB2 -0.10 -0.03 0.03 -0.04 2.09 1.95 1fyvA1 GLU 670 HB3 -0.17 0.04 0.00 -0.04 1.99 1.82 1fyvA1 GLU 670 HG2 -0.27 0.01 -0.04 -0.04 2.34 2.00 1fyvA1 GLU 670 HG3 -0.70 0.02 -0.13 -0.04 2.34 1.50 1fyvA1 ARG 671 H 0.01 -0.01 0.11 -0.55 8.46 8.02 1fyvA1 ARG 671 HA 0.07 0.11 0.58 -0.75 4.34 4.35 1fyvA1 ARG 671 HB2 0.06 -0.05 0.19 -0.04 1.90 2.05 1fyvA1 ARG 671 HB3 0.08 0.07 0.04 -0.04 1.80 1.94 1fyvA1 ARG 671 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 1fyvA1 ARG 671 HG3 0.02 -0.12 0.06 -0.04 1.67 1.59 1fyvA1 ARG 671 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1fyvA1 ARG 671 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 1fyvA1 ASN 672 H 0.10 0.57 0.11 -0.55 8.53 8.76 1fyvA1 ASN 672 HA 0.14 0.22 0.67 -0.75 4.76 5.03 1fyvA1 ASN 672 HB2 -0.02 -0.12 -0.04 -0.04 2.88 2.66 1fyvA1 ASN 672 HB3 0.08 0.09 0.13 -0.04 2.79 3.04 1fyvA1 ASN 672 HD21 0.23 0.06 0.01 -0.04 7.03 7.29 1fyvA1 ASN 672 HD22 0.26 0.07 0.00 -0.04 7.74 8.02 1fyvA1 PHE 673 H 0.61 0.17 -0.99 -0.55 8.34 7.58 1fyvA1 PHE 673 HA 0.03 0.03 0.44 -0.75 4.62 4.36 1fyvA1 PHE 673 HB2 0.04 -0.16 0.15 -0.04 3.15 3.14 1fyvA1 PHE 673 HB3 0.07 0.33 0.08 -0.04 3.06 3.49 1fyvA1 PHE 673 HD2 0.02 0.01 -0.20 -0.04 7.28 7.07 1fyvA1 PHE 673 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.26 1fyvA1 PHE 673 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.20 1fyvA1 VAL 674 H -0.02 0.17 0.07 -0.55 8.24 7.92 1fyvA1 VAL 674 HA -0.59 0.19 0.66 -0.75 4.13 3.64 1fyvA1 VAL 674 HB -0.11 -0.11 -0.02 -0.04 2.12 1.84 1fyvA1 VAL 674 HG13 -0.13 0.05 -0.10 -0.04 0.97 0.75 1fyvA1 VAL 674 HG23 -0.10 0.01 -0.30 -0.04 0.95 0.52 1fyvA1 PRO 675 HA 0.04 0.00 0.54 -0.51 4.44 4.51 1fyvA1 PRO 675 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 1fyvA1 PRO 675 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1fyvA1 PRO 675 HG2 -0.12 0.05 0.05 -0.04 2.03 1.98 1fyvA1 PRO 675 HG3 -0.08 0.03 0.02 -0.04 2.03 1.97 1fyvA1 PRO 675 HD2 -0.29 0.13 0.18 -0.04 3.68 3.65 1fyvA1 PRO 675 HD3 -0.97 0.21 0.06 -0.04 3.65 2.91 1fyvA1 GLY 676 H 0.02 0.10 0.20 -0.55 8.43 8.20 1fyvA1 GLY 676 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1fyvA1 GLY 676 HA3 -0.02 0.15 0.57 -0.51 4.01 4.19 1fyvA1 LYS 677 H -0.01 0.22 -0.01 -0.55 8.42 8.07 1fyvA1 LYS 677 HA -0.04 0.13 0.86 -0.75 4.32 4.52 1fyvA1 LYS 677 HB2 -0.04 0.15 0.01 -0.04 1.87 1.96 1fyvA1 LYS 677 HB3 -0.06 -0.14 0.01 -0.04 1.79 1.56 1fyvA1 LYS 677 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.25 1fyvA1 LYS 677 HG3 -0.05 0.08 -0.53 -0.04 1.46 0.91 1fyvA1 LYS 677 HD2 -0.06 0.03 -0.13 -0.04 1.69 1.49 1fyvA1 LYS 677 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 1fyvA1 LYS 677 HE2 -0.07 -0.13 -0.24 -0.04 2.99 2.51 1fyvA1 LYS 677 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 1fyvA1 SER 678 H -0.06 0.11 0.12 -0.55 8.46 8.08 1fyvA1 SER 678 HA -0.06 0.16 0.46 -0.75 4.49 4.29 1fyvA1 SER 678 HB2 -0.10 -0.02 0.20 -0.04 3.95 3.98 1fyvA1 SER 678 HB3 -0.07 0.14 0.14 -0.04 3.93 4.09 1fyvA1 ILE 679 H -0.15 0.15 0.20 -0.55 8.25 7.90 1fyvA1 ILE 679 HA -0.20 0.20 0.52 -0.75 4.18 3.95 1fyvA1 ILE 679 HB -0.17 0.06 0.17 -0.04 1.89 1.91 1fyvA1 ILE 679 HG12 -0.39 0.02 0.02 -0.04 1.49 1.11 1fyvA1 ILE 679 HG13 -0.55 -0.03 -0.05 -0.04 1.21 0.54 1fyvA1 ILE 679 HG23 -0.37 0.02 0.10 -0.04 0.93 0.64 1fyvA1 ILE 679 HD13 -0.16 0.02 0.04 -0.04 0.88 0.75 1fyvA1 VAL 680 H -0.30 0.09 0.04 -0.55 8.24 7.52 1fyvA1 VAL 680 HA -0.50 0.08 0.33 -0.75 4.13 3.29 1fyvA1 VAL 680 HB -0.24 0.00 0.00 -0.04 2.12 1.84 1fyvA1 VAL 680 HG13 -0.43 0.04 -0.04 -0.04 0.97 0.50 1fyvA1 VAL 680 HG23 -0.29 0.00 0.08 -0.04 0.95 0.71 1fyvA1 GLU 681 H -0.19 -0.01 -0.47 -0.55 8.60 7.38 1fyvA1 GLU 681 HA -0.19 0.12 0.39 -0.75 4.29 3.85 1fyvA1 GLU 681 HB2 -0.11 -0.13 0.05 -0.04 2.09 1.86 1fyvA1 GLU 681 HB3 -0.10 0.13 -0.09 -0.04 1.99 1.89 1fyvA1 GLU 681 HG2 -0.07 0.10 -0.00 -0.04 2.34 2.33 1fyvA1 GLU 681 HG3 -0.11 0.01 -0.03 -0.04 2.34 2.18 1fyvA1 ASN 682 H -0.16 0.35 -0.29 -0.55 8.53 7.88 1fyvA1 ASN 682 HA -0.08 0.11 0.36 -0.75 4.76 4.39 1fyvA1 ASN 682 HB2 -0.14 0.09 0.17 -0.04 2.88 2.96 1fyvA1 ASN 682 HB3 0.03 -0.00 0.05 -0.04 2.79 2.83 1fyvA1 ASN 682 HD21 0.01 0.29 0.13 -0.04 7.03 7.42 1fyvA1 ASN 682 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1fyvA1 ILE 683 H -0.29 0.38 -0.22 -0.55 8.25 7.57 1fyvA1 ILE 683 HA -0.28 0.02 0.44 -0.75 4.18 3.61 1fyvA1 ILE 683 HB -0.41 0.06 0.15 -0.04 1.89 1.65 1fyvA1 ILE 683 HG12 -0.05 -0.05 -0.01 -0.04 1.49 1.35 1fyvA1 ILE 683 HG13 -0.48 0.11 0.01 -0.04 1.21 0.81 1fyvA1 ILE 683 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1fyvA1 ILE 683 HD13 -0.48 -0.02 -0.07 -0.04 0.88 0.27 1fyvA1 ILE 684 H -0.35 0.71 0.04 -0.55 8.25 8.10 1fyvA1 ILE 684 HA -0.26 -0.01 0.31 -0.75 4.18 3.46 1fyvA1 ILE 684 HB -0.61 -0.03 0.10 -0.04 1.89 1.30 1fyvA1 ILE 684 HG12 -0.14 0.03 0.04 -0.04 1.49 1.38 1fyvA1 ILE 684 HG13 -0.27 -0.03 0.05 -0.04 1.21 0.92 1fyvA1 ILE 684 HG23 -0.23 0.04 0.01 -0.04 0.93 0.71 1fyvA1 ILE 684 HD13 -0.14 -0.01 -0.04 -0.04 0.88 0.65 1fyvA1 THR 685 H -0.20 0.15 -1.12 -0.55 8.28 6.55 1fyvA1 THR 685 HA -0.08 0.08 0.61 -0.75 4.39 4.25 1fyvA1 THR 685 HB -0.10 0.15 0.10 -0.04 4.32 4.43 1fyvA1 THR 685 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.04 1fyvA1 CYS 686 H -0.31 0.42 0.00 -0.55 8.50 8.06 1fyvA1 CYS 686 HA -0.14 0.10 0.52 -0.75 4.58 4.30 1fyvA1 CYS 686 HB2 -0.85 0.06 0.18 -0.04 2.97 2.32 1fyvA1 CYS 686 HB3 -0.89 -0.06 -0.10 -0.04 2.97 1.88 1fyvA1 ILE 687 H -0.30 0.40 -0.10 -0.55 8.25 7.70 1fyvA1 ILE 687 HA 0.18 0.05 0.29 -0.75 4.18 3.95 1fyvA1 ILE 687 HB -0.03 0.01 0.01 -0.04 1.89 1.84 1fyvA1 ILE 687 HG12 0.59 0.01 -0.07 -0.04 1.49 1.98 1fyvA1 ILE 687 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.11 1fyvA1 ILE 687 HG23 0.19 0.01 -0.22 -0.04 0.93 0.87 1fyvA1 ILE 687 HD13 0.18 -0.04 -0.15 -0.04 0.88 0.84 1fyvA1 GLU 688 H -0.02 0.16 -0.48 -0.55 8.60 7.71 1fyvA1 GLU 688 HA 0.07 0.06 0.31 -0.75 4.29 3.97 1fyvA1 GLU 688 HB2 0.00 0.11 0.09 -0.04 2.09 2.25 1fyvA1 GLU 688 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.89 1fyvA1 GLU 688 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1fyvA1 GLU 688 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 1fyvA1 LYS 689 H 0.06 0.34 -0.20 -0.55 8.42 8.07 1fyvA1 LYS 689 HA 0.11 0.09 0.56 -0.75 4.32 4.33 1fyvA1 LYS 689 HB2 0.25 0.04 0.07 -0.04 1.87 2.19 1fyvA1 LYS 689 HB3 0.23 -0.15 0.19 -0.04 1.79 2.02 1fyvA1 LYS 689 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 1fyvA1 LYS 689 HG3 0.06 0.07 0.05 -0.04 1.46 1.61 1fyvA1 LYS 689 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 1fyvA1 LYS 689 HD3 0.11 0.03 -0.05 -0.04 1.68 1.73 1fyvA1 LYS 689 HE2 0.27 -0.03 0.00 -0.04 2.99 3.19 1fyvA1 LYS 689 HE3 0.07 0.00 0.01 -0.04 2.99 3.04 1fyvA1 SER 690 H 0.16 0.41 -0.60 -0.55 8.46 7.89 1fyvA1 SER 690 HA 0.28 0.20 1.06 -0.75 4.49 5.28 1fyvA1 SER 690 HB2 0.27 -0.04 -0.39 -0.04 3.95 3.74 1fyvA1 SER 690 HB3 0.33 -0.14 -0.30 -0.04 3.93 3.79 1fyvA1 TYR 691 H 0.29 0.60 0.22 -0.55 8.29 8.85 1fyvA1 TYR 691 HA 0.07 -0.07 0.37 -0.75 4.56 4.18 1fyvA1 TYR 691 HB2 0.02 -0.04 0.20 -0.04 3.06 3.20 1fyvA1 TYR 691 HB3 0.08 0.28 0.29 -0.04 2.98 3.59 1fyvA1 TYR 691 HD2 0.04 0.06 0.06 -0.04 7.15 7.27 1fyvA1 TYR 691 HE2 0.03 0.09 0.03 -0.04 6.85 6.96 1fyvA1 LYS 692 H 0.18 0.38 0.08 -0.55 8.42 8.51 1fyvA1 LYS 692 HA -0.10 0.23 1.00 -0.75 4.32 4.70 1fyvA1 LYS 692 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 1fyvA1 LYS 692 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 1fyvA1 LYS 692 HG2 -0.15 -0.13 -0.26 -0.04 1.46 0.87 1fyvA1 LYS 692 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 1fyvA1 LYS 692 HD2 -0.14 0.17 0.05 -0.04 1.69 1.73 1fyvA1 LYS 692 HD3 -0.27 -0.07 0.10 -0.04 1.68 1.40 1fyvA1 LYS 692 HE2 -0.18 -0.19 -0.22 -0.04 2.99 2.36 1fyvA1 LYS 692 HE3 -0.65 -0.16 -0.10 -0.04 2.99 2.04 1fyvA1 SER 693 H -0.18 0.70 0.38 -0.55 8.46 8.81 1fyvA1 SER 693 HA 0.13 0.05 1.09 -0.75 4.49 5.02 1fyvA1 SER 693 HB2 -0.37 0.06 0.08 -0.04 3.95 3.67 1fyvA1 SER 693 HB3 -0.21 -0.10 -0.06 -0.04 3.93 3.52 1fyvA1 ILE 694 H -0.05 0.89 0.40 -0.55 8.25 8.94 1fyvA1 ILE 694 HA -0.13 0.35 1.11 -0.75 4.18 4.75 1fyvA1 ILE 694 HB 0.00 -0.10 0.08 -0.04 1.89 1.84 1fyvA1 ILE 694 HG12 -0.00 0.07 -0.14 -0.04 1.49 1.38 1fyvA1 ILE 694 HG13 0.00 -0.02 -0.28 -0.04 1.21 0.87 1fyvA1 ILE 694 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 1fyvA1 ILE 694 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.70 1fyvA1 PHE 695 H -0.01 0.69 0.40 -0.55 8.34 8.86 1fyvA1 PHE 695 HA -0.21 0.20 1.05 -0.75 4.62 4.90 1fyvA1 PHE 695 HB2 -0.11 0.02 0.20 -0.04 3.15 3.22 1fyvA1 PHE 695 HB3 -0.43 -0.07 -0.04 -0.04 3.06 2.49 1fyvA1 PHE 695 HD2 0.09 0.10 -0.09 -0.04 7.28 7.34 1fyvA1 PHE 695 HE2 0.30 -0.00 -0.11 -0.04 7.38 7.52 1fyvA1 PHE 695 HZ 0.05 -0.01 -0.11 -0.04 7.32 7.21 1fyvA1 VAL 696 H -0.10 0.61 0.20 -0.55 8.24 8.40 1fyvA1 VAL 696 HA -0.02 0.13 0.75 -0.75 4.13 4.24 1fyvA1 VAL 696 HB 0.12 -0.13 0.27 -0.04 2.12 2.34 1fyvA1 VAL 696 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 1fyvA1 VAL 696 HG23 0.19 0.03 -0.10 -0.04 0.95 1.03 1fyvA1 LEU 697 H -0.16 0.83 0.39 -0.55 8.37 8.88 1fyvA1 LEU 697 HA -0.28 -0.06 0.54 -0.75 4.35 3.80 1fyvA1 LEU 697 HB2 -0.16 0.28 0.15 -0.04 1.64 1.87 1fyvA1 LEU 697 HB3 -0.17 -0.03 -0.03 -0.04 1.64 1.36 1fyvA1 LEU 697 HG -0.12 -0.04 -0.03 -0.04 1.64 1.41 1fyvA1 LEU 697 HD13 -0.28 0.03 -0.16 -0.04 0.93 0.48 1fyvA1 LEU 697 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.68 1fyvA1 SER 698 H 0.05 0.26 0.31 -0.55 8.46 8.54 1fyvA1 SER 698 HA -0.09 0.39 0.48 -0.75 4.49 4.51 1fyvA1 SER 698 HB2 -0.04 0.07 0.16 -0.04 3.95 4.10 1fyvA1 SER 698 HB3 -0.08 0.19 -0.07 -0.04 3.93 3.93 1fyvA1 PRO 699 HA -0.03 0.12 0.56 -0.51 4.44 4.59 1fyvA1 PRO 699 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 1fyvA1 PRO 699 HB3 -0.08 0.09 0.16 -0.04 2.02 2.14 1fyvA1 PRO 699 HG2 -0.04 -0.04 0.12 -0.04 2.03 2.04 1fyvA1 PRO 699 HG3 -0.06 0.18 0.11 -0.04 2.03 2.22 1fyvA1 PRO 699 HD2 -0.06 0.09 0.18 -0.04 3.68 3.85 1fyvA1 PRO 699 HD3 -0.08 0.35 -0.07 -0.04 3.65 3.80 1fyvA1 ASN 700 H -0.01 0.17 -0.16 -0.55 8.53 7.99 1fyvA1 ASN 700 HA -0.14 0.16 0.44 -0.75 4.76 4.47 1fyvA1 ASN 700 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 1fyvA1 ASN 700 HB3 -0.21 -0.06 -0.02 -0.04 2.79 2.46 1fyvA1 ASN 700 HD21 0.05 0.11 -0.02 -0.04 7.03 7.12 1fyvA1 ASN 700 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.69 1fyvA1 PHE 701 H 0.17 0.12 -0.28 -0.55 8.34 7.80 1fyvA1 PHE 701 HA 0.03 0.03 0.40 -0.75 4.62 4.32 1fyvA1 PHE 701 HB2 0.03 0.11 0.16 -0.04 3.15 3.41 1fyvA1 PHE 701 HB3 0.01 -0.04 0.19 -0.04 3.06 3.18 1fyvA1 PHE 701 HD2 0.08 -0.08 -0.21 -0.04 7.28 7.04 1fyvA1 PHE 701 HE2 0.19 0.01 -0.32 -0.04 7.38 7.22 1fyvA1 PHE 701 HZ -0.88 0.05 -0.16 -0.04 7.32 6.28 1fyvA1 VAL 702 H 0.16 0.52 -0.04 -0.55 8.24 8.32 1fyvA1 VAL 702 HA 0.20 -0.03 0.40 -0.75 4.13 3.94 1fyvA1 VAL 702 HB 0.04 0.07 0.18 -0.04 2.12 2.37 1fyvA1 VAL 702 HG13 0.15 0.02 -0.17 -0.04 0.97 0.93 1fyvA1 VAL 702 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1fyvA1 GLN 703 H 0.02 0.66 -0.09 -0.55 8.47 8.51 1fyvA1 GLN 703 HA 0.04 0.08 0.43 -0.75 4.36 4.15 1fyvA1 GLN 703 HB2 -0.03 0.27 0.21 -0.04 2.15 2.55 1fyvA1 GLN 703 HB3 -0.09 -0.07 0.17 -0.04 2.02 2.00 1fyvA1 GLN 703 HG2 -0.06 -0.06 -0.03 -0.04 2.40 2.22 1fyvA1 GLN 703 HG3 -0.02 0.01 0.07 -0.04 2.39 2.41 1fyvA1 GLN 703 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1fyvA1 GLN 703 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.54 1fyvA1 SER 704 H -0.09 0.57 -0.05 -0.55 8.46 8.34 1fyvA1 SER 704 HA -0.09 0.24 1.04 -0.75 4.49 4.93 1fyvA1 SER 704 HB2 -0.05 -0.01 0.16 -0.04 3.95 4.01 1fyvA1 SER 704 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.77 1fyvA1 GLU 705 H -0.25 0.57 0.07 -0.55 8.60 8.44 1fyvA1 GLU 705 HA -0.33 0.21 1.13 -0.75 4.29 4.54 1fyvA1 GLU 705 HB2 -0.45 -0.13 -0.03 -0.04 2.09 1.44 1fyvA1 GLU 705 HB3 -1.84 0.01 -0.07 -0.04 1.99 0.05 1fyvA1 GLU 705 HG2 -0.08 0.03 -0.22 -0.04 2.34 2.02 1fyvA1 GLU 705 HG3 -0.17 -0.04 -0.02 -0.04 2.34 2.07 1fyvA1 TRP 706 H -0.22 0.52 0.21 -0.55 7.97 7.93 1fyvA1 TRP 706 HA -0.25 0.05 0.32 -0.75 4.62 4.00 1fyvA1 TRP 706 HB2 -0.15 -0.02 0.02 -0.04 3.23 3.03 1fyvA1 TRP 706 HB3 -0.30 0.19 0.13 -0.04 3.23 3.22 1fyvA1 TRP 706 HD1 -1.57 0.07 -0.18 -0.04 7.22 5.49 1fyvA1 TRP 706 HE1 -0.15 -0.07 -0.05 -0.04 10.20 9.90 1fyvA1 TRP 706 HE3 0.30 -0.02 -0.10 -0.04 7.59 7.74 1fyvA1 TRP 706 HZ2 0.34 -0.04 -0.35 -0.04 7.44 7.35 1fyvA1 TRP 706 HZ3 0.14 0.05 -0.09 -0.04 7.13 7.19 1fyvA1 TRP 706 HH2 0.57 0.12 -0.13 -0.04 7.19 7.71 1fyvA1 CYS 707 H -0.23 0.21 -0.29 -0.55 8.50 7.65 1fyvA1 CYS 707 HA -0.34 0.04 0.35 -0.75 4.58 3.88 1fyvA1 CYS 707 HB2 -0.08 0.10 0.06 -0.04 2.97 3.01 1fyvA1 CYS 707 HB3 -0.33 -0.03 0.03 -0.04 2.97 2.59 1fyvA1 HIS 708 H -0.58 0.21 -0.19 -0.55 8.41 7.30 1fyvA1 HIS 708 HA -0.37 -0.00 0.28 -0.75 4.63 3.78 1fyvA1 HIS 708 HB2 -0.67 0.17 0.04 -0.04 3.26 2.76 1fyvA1 HIS 708 HB3 -0.73 -0.02 -0.05 -0.04 3.20 2.36 1fyvA1 HIS 708 HD2 -0.24 -0.02 0.02 -0.04 6.97 6.69 1fyvA1 HIS 708 HE1 -0.17 0.02 0.05 -0.04 7.75 7.61 1fyvA1 TYR 709 H -0.68 0.29 -0.48 -0.55 8.29 6.87 1fyvA1 TYR 709 HA -0.75 0.07 0.70 -0.75 4.56 3.82 1fyvA1 TYR 709 HB2 -2.12 0.09 0.12 -0.04 3.06 1.10 1fyvA1 TYR 709 HB3 -1.56 0.00 -0.02 -0.04 2.98 1.36 1fyvA1 TYR 709 HD2 -0.65 0.04 -0.05 -0.04 7.15 6.45 1fyvA1 TYR 709 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 1fyvA1 GLU 710 H -1.05 0.56 0.17 -0.55 8.60 7.73 1fyvA1 GLU 710 HA 0.12 -0.04 0.35 -0.75 4.29 3.95 1fyvA1 GLU 710 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.04 1fyvA1 GLU 710 HB3 -0.18 0.05 0.10 -0.04 1.99 1.92 1fyvA1 GLU 710 HG2 0.31 0.01 -0.04 -0.04 2.34 2.59 1fyvA1 GLU 710 HG3 0.17 0.08 -0.06 -0.04 2.34 2.48 1fyvA1 LEU 711 H -0.24 0.68 -0.25 -0.55 8.37 8.01 1fyvA1 LEU 711 HA -0.07 0.05 0.40 -0.75 4.35 3.97 1fyvA1 LEU 711 HB2 -0.10 -0.05 -0.03 -0.04 1.64 1.42 1fyvA1 LEU 711 HB3 -0.15 0.05 -0.06 -0.04 1.64 1.44 1fyvA1 LEU 711 HG -0.12 0.03 -0.24 -0.04 1.64 1.27 1fyvA1 LEU 711 HD13 -0.13 -0.00 0.05 -0.04 0.93 0.81 1fyvA1 LEU 711 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 1fyvA1 TYR 712 H -0.19 0.27 -0.25 -0.55 8.29 7.58 1fyvA1 TYR 712 HA -0.19 0.04 0.52 -0.75 4.56 4.18 1fyvA1 TYR 712 HB2 -0.41 0.10 0.20 -0.04 3.06 2.91 1fyvA1 TYR 712 HB3 -0.52 -0.02 0.24 -0.04 2.98 2.64 1fyvA1 TYR 712 HD2 -0.32 -0.02 -0.09 -0.04 7.15 6.68 1fyvA1 TYR 712 HE2 -0.47 0.00 -0.10 -0.04 6.85 6.23 1fyvA1 PHE 713 H -0.16 0.73 0.13 -0.55 8.34 8.49 1fyvA1 PHE 713 HA -0.03 0.06 0.36 -0.75 4.62 4.25 1fyvA1 PHE 713 HB2 0.12 0.02 0.01 -0.04 3.15 3.25 1fyvA1 PHE 713 HB3 0.13 -0.01 0.10 -0.04 3.06 3.23 1fyvA1 PHE 713 HD2 0.19 -0.02 -0.09 -0.04 7.28 7.32 1fyvA1 PHE 713 HE2 0.19 -0.00 -0.07 -0.04 7.38 7.45 1fyvA1 PHE 713 HZ 0.69 0.03 -0.06 -0.04 7.32 7.94 1fyvA1 ALA 714 H 0.07 0.11 -1.09 -0.55 8.40 6.94 1fyvA1 ALA 714 HA 0.19 -0.01 0.49 -0.75 4.34 4.26 1fyvA1 ALA 714 HB3 0.09 0.07 0.13 -0.04 1.41 1.66 1fyvA1 HIS 715 H 0.08 0.32 0.04 -0.55 8.41 8.30 1fyvA1 HIS 715 HA -0.07 0.17 0.84 -0.75 4.63 4.81 1fyvA1 HIS 715 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 1fyvA1 HIS 715 HB3 -0.14 -0.04 0.20 -0.04 3.20 3.17 1fyvA1 HIS 715 HD2 0.01 -0.03 0.03 -0.04 6.97 6.93 1fyvA1 HIS 715 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1fyvA1 HIS 716 H 0.05 0.38 -0.50 -0.55 8.41 7.80 1fyvA1 HIS 716 HA -0.11 0.08 0.56 -0.75 4.63 4.40 1fyvA1 HIS 716 HB2 -0.89 0.01 -0.20 -0.04 3.26 2.14 1fyvA1 HIS 716 HB3 -0.30 -0.04 -0.08 -0.04 3.20 2.73 1fyvA1 HIS 716 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1fyvA1 HIS 716 HE1 -0.05 -0.08 -0.03 -0.04 7.75 7.55 1fyvA1 ASN 717 H 0.02 0.23 0.06 -0.55 8.53 8.29 1fyvA1 ASN 717 HA -0.01 0.17 0.94 -0.75 4.76 5.10 1fyvA1 ASN 717 HB2 0.02 0.06 -0.09 -0.04 2.88 2.83 1fyvA1 ASN 717 HB3 0.01 -0.00 0.11 -0.04 2.79 2.87 1fyvA1 ASN 717 HD21 0.13 -0.05 -0.08 -0.04 7.03 7.00 1fyvA1 ASN 717 HD22 0.05 0.06 -0.03 -0.04 7.74 7.77 1fyvA1 LEU 718 H -0.13 0.03 0.07 -0.55 8.37 7.78 1fyvA1 LEU 718 HA -0.10 0.25 0.93 -0.75 4.35 4.67 1fyvA1 LEU 718 HB2 0.00 0.03 -0.22 -0.04 1.64 1.41 1fyvA1 LEU 718 HB3 -0.16 -0.05 -0.06 -0.04 1.64 1.33 1fyvA1 LEU 718 HG -1.04 -0.00 -0.24 -0.04 1.64 0.31 1fyvA1 LEU 718 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 1fyvA1 LEU 718 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1fyvA1 PHE 719 H -0.27 0.04 0.07 -0.55 8.34 7.62 1fyvA1 PHE 719 HA -0.13 0.20 1.01 -0.75 4.62 4.95 1fyvA1 PHE 719 HB2 -0.30 -0.06 0.16 -0.04 3.15 2.91 1fyvA1 PHE 719 HB3 -0.08 0.08 0.06 -0.04 3.06 3.08 1fyvA1 PHE 719 HD2 0.22 0.10 -0.10 -0.04 7.28 7.47 1fyvA1 PHE 719 HE2 0.17 0.04 -0.12 -0.04 7.38 7.43 1fyvA1 PHE 719 HZ 0.16 0.04 -0.11 -0.04 7.32 7.37 1fyvA1 HIS 720 H -0.14 0.16 -0.01 -0.55 8.41 7.88 1fyvA1 HIS 720 HA 0.02 0.08 0.32 -0.75 4.63 4.29 1fyvA1 HIS 720 HB2 0.03 -0.07 -0.01 -0.04 3.26 3.18 1fyvA1 HIS 720 HB3 0.02 0.00 0.06 -0.04 3.20 3.24 1fyvA1 HIS 720 HD2 0.04 0.02 -0.00 -0.04 6.97 6.99 1fyvA1 HIS 720 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 1fyvA1 GLU 721 H 0.13 0.16 0.10 -0.55 8.60 8.44 1fyvA1 GLU 721 HA 0.06 0.20 0.82 -0.75 4.29 4.61 1fyvA1 GLU 721 HB2 0.05 -0.02 0.20 -0.04 2.09 2.28 1fyvA1 GLU 721 HB3 0.04 0.07 0.02 -0.04 1.99 2.09 1fyvA1 GLU 721 HG2 0.06 0.07 -0.09 -0.04 2.34 2.34 1fyvA1 GLU 721 HG3 0.07 -0.07 -0.03 -0.04 2.34 2.27 1fyvA1 GLY 722 H 0.03 0.27 0.06 -0.55 8.43 8.24 1fyvA1 GLY 722 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1fyvA1 GLY 722 HA3 0.01 0.17 0.88 -0.51 4.01 4.56 1fyvA1 SER 723 H 0.05 -0.02 -0.27 -0.55 8.46 7.68 1fyvA1 SER 723 HA 0.02 0.12 0.40 -0.75 4.49 4.27 1fyvA1 SER 723 HB2 0.06 -0.08 0.22 -0.04 3.95 4.11 1fyvA1 SER 723 HB3 0.13 0.01 0.05 -0.04 3.93 4.08 1fyvA1 ASN 724 H -0.02 0.02 0.22 -0.55 8.53 8.21 1fyvA1 ASN 724 HA -0.06 0.29 0.76 -0.75 4.76 5.00 1fyvA1 ASN 724 HB2 -0.04 -0.26 0.16 -0.04 2.88 2.69 1fyvA1 ASN 724 HB3 -0.07 0.17 -0.09 -0.04 2.79 2.75 1fyvA1 ASN 724 HD21 0.00 -0.12 -0.04 -0.04 7.03 6.83 1fyvA1 ASN 724 HD22 -0.00 0.37 -0.27 -0.04 7.74 7.80 1fyvA1 SER 725 H -0.07 -0.12 -0.01 -0.55 8.46 7.72 1fyvA1 SER 725 HA -0.18 0.21 0.44 -0.75 4.49 4.21 1fyvA1 SER 725 HB2 0.01 -0.07 0.19 -0.04 3.95 4.04 1fyvA1 SER 725 HB3 -0.13 -0.10 0.11 -0.04 3.93 3.77 1fyvA1 LEU 726 H -0.29 0.03 -0.19 -0.55 8.37 7.36 1fyvA1 LEU 726 HA -0.59 0.26 0.96 -0.75 4.35 4.23 1fyvA1 LEU 726 HB2 -0.95 -0.08 -0.02 -0.04 1.64 0.55 1fyvA1 LEU 726 HB3 -0.30 0.01 0.01 -0.04 1.64 1.31 1fyvA1 LEU 726 HG -0.35 -0.03 -0.27 -0.04 1.64 0.95 1fyvA1 LEU 726 HD13 -1.43 0.06 -0.07 -0.04 0.93 -0.55 1fyvA1 LEU 726 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 1fyvA1 ILE 727 H -0.31 0.80 0.40 -0.55 8.25 8.60 1fyvA1 ILE 727 HA -0.09 0.23 0.87 -0.75 4.18 4.43 1fyvA1 ILE 727 HB -0.07 -0.18 0.11 -0.04 1.89 1.71 1fyvA1 ILE 727 HG12 -0.11 0.04 -0.19 -0.04 1.49 1.19 1fyvA1 ILE 727 HG13 -0.04 -0.03 -0.21 -0.04 1.21 0.89 1fyvA1 ILE 727 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 1fyvA1 ILE 727 HD13 -0.08 0.09 -0.29 -0.04 0.88 0.57 1fyvA1 LEU 728 H -0.01 0.28 0.07 -0.55 8.37 8.17 1fyvA1 LEU 728 HA 0.03 0.14 1.09 -0.75 4.35 4.85 1fyvA1 LEU 728 HB2 0.11 -0.03 0.11 -0.04 1.64 1.80 1fyvA1 LEU 728 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 1fyvA1 LEU 728 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 1fyvA1 LEU 728 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.96 1fyvA1 LEU 728 HD23 0.18 0.00 -0.09 -0.04 0.89 0.94 1fyvA1 ILE 729 H 0.04 0.73 0.39 -0.55 8.25 8.85 1fyvA1 ILE 729 HA 0.16 0.23 0.99 -0.75 4.18 4.81 1fyvA1 ILE 729 HB 0.11 -0.06 0.14 -0.04 1.89 2.04 1fyvA1 ILE 729 HG12 0.25 0.06 -0.11 -0.04 1.49 1.65 1fyvA1 ILE 729 HG13 0.12 0.01 -0.27 -0.04 1.21 1.03 1fyvA1 ILE 729 HG23 0.20 -0.02 -0.27 -0.04 0.93 0.79 1fyvA1 ILE 729 HD13 0.36 -0.01 -0.14 -0.04 0.88 1.05 1fyvA1 LEU 730 H 0.10 1.11 0.27 -0.55 8.37 9.31 1fyvA1 LEU 730 HA -0.20 0.07 0.75 -0.75 4.35 4.21 1fyvA1 LEU 730 HB2 -0.52 0.02 -0.11 -0.04 1.64 0.99 1fyvA1 LEU 730 HB3 -0.12 -0.03 0.10 -0.04 1.64 1.55 1fyvA1 LEU 730 HG -0.99 0.03 -0.13 -0.04 1.64 0.50 1fyvA1 LEU 730 HD13 -0.17 -0.03 -0.33 -0.04 0.93 0.36 1fyvA1 LEU 730 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.36 1fyvA1 LEU 731 H -0.21 0.56 0.14 -0.55 8.37 8.32 1fyvA1 LEU 731 HA -0.40 0.01 0.50 -0.75 4.35 3.71 1fyvA1 LEU 731 HB2 -0.56 -0.05 0.01 -0.04 1.64 1.00 1fyvA1 LEU 731 HB3 -0.31 0.09 0.08 -0.04 1.64 1.46 1fyvA1 LEU 731 HG -0.55 0.01 -0.14 -0.04 1.64 0.93 1fyvA1 LEU 731 HD13 -2.28 0.00 0.03 -0.04 0.93 -1.36 1fyvA1 LEU 731 HD23 -0.41 -0.04 -0.03 -0.04 0.89 0.37 1fyvA1 GLU 732 H -0.17 0.30 0.04 -0.55 8.60 8.22 1fyvA1 GLU 732 HA -0.10 0.22 0.71 -0.75 4.29 4.37 1fyvA1 GLU 732 HB2 -0.11 -0.19 0.07 -0.04 2.09 1.82 1fyvA1 GLU 732 HB3 -0.08 0.10 -0.01 -0.04 1.99 1.96 1fyvA1 GLU 732 HG2 -0.06 0.04 0.06 -0.04 2.34 2.34 1fyvA1 GLU 732 HG3 -0.12 0.21 -0.08 -0.04 2.34 2.30 1fyvA1 PRO 733 HA -0.14 0.04 0.37 -0.51 4.44 4.19 1fyvA1 PRO 733 HB2 -0.07 0.00 -0.09 -0.04 2.28 2.08 1fyvA1 PRO 733 HB3 -0.07 0.06 0.04 -0.04 2.02 2.01 1fyvA1 PRO 733 HG2 -0.06 -0.00 0.07 -0.04 2.03 2.00 1fyvA1 PRO 733 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 1fyvA1 PRO 733 HD2 -0.06 0.11 0.19 -0.04 3.68 3.88 1fyvA1 PRO 733 HD3 -0.07 0.19 0.01 -0.04 3.65 3.73 1fyvA1 ILE 734 H -0.14 0.18 0.08 -0.55 8.25 7.81 1fyvA1 ILE 734 HA -0.14 0.18 0.90 -0.75 4.18 4.37 1fyvA1 ILE 734 HB -0.14 0.03 0.06 -0.04 1.89 1.80 1fyvA1 ILE 734 HG12 -0.10 -0.13 -0.37 -0.04 1.49 0.85 1fyvA1 ILE 734 HG13 -0.15 0.07 -0.13 -0.04 1.21 0.96 1fyvA1 ILE 734 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.59 1fyvA1 ILE 734 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 1fyvA1 PRO 735 HA -0.19 0.07 0.45 -0.51 4.44 4.26 1fyvA1 PRO 735 HB2 -1.10 -0.08 0.04 -0.04 2.28 1.10 1fyvA1 PRO 735 HB3 -0.30 0.10 0.09 -0.04 2.02 1.87 1fyvA1 PRO 735 HG2 -0.80 -0.09 0.12 -0.04 2.03 1.22 1fyvA1 PRO 735 HG3 -0.54 0.09 0.08 -0.04 2.03 1.61 1fyvA1 PRO 735 HD2 -0.21 0.06 0.25 -0.04 3.68 3.74 1fyvA1 PRO 735 HD3 -0.18 0.23 0.09 -0.04 3.65 3.75 1fyvA1 GLN 736 H -0.10 0.17 0.19 -0.55 8.47 8.18 1fyvA1 GLN 736 HA -0.08 0.13 0.34 -0.75 4.36 3.99 1fyvA1 GLN 736 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.22 1fyvA1 GLN 736 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 1fyvA1 GLN 736 HG2 -0.03 0.03 0.08 -0.04 2.40 2.44 1fyvA1 GLN 736 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 1fyvA1 GLN 736 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1fyvA1 GLN 736 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1fyvA1 TYR 737 H -0.23 -0.02 -0.61 -0.55 8.29 6.88 1fyvA1 TYR 737 HA -0.03 0.19 0.54 -0.75 4.56 4.51 1fyvA1 TYR 737 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 1fyvA1 TYR 737 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.92 1fyvA1 TYR 737 HD2 -0.02 0.02 -0.30 -0.04 7.15 6.81 1fyvA1 TYR 737 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 1fyvA1 SER 738 H -0.34 0.50 -0.14 -0.55 8.46 7.93 1fyvA1 SER 738 HA 0.08 0.13 0.59 -0.75 4.49 4.53 1fyvA1 SER 738 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.96 1fyvA1 SER 738 HB3 -0.17 -0.06 0.06 -0.04 3.93 3.72 1fyvA1 ILE 739 H -0.06 0.23 -0.57 -0.55 8.25 7.29 1fyvA1 ILE 739 HA -0.05 0.14 0.74 -0.75 4.18 4.25 1fyvA1 ILE 739 HB -0.05 0.11 0.09 -0.04 1.89 2.00 1fyvA1 ILE 739 HG12 -0.05 -0.05 -0.16 -0.04 1.49 1.19 1fyvA1 ILE 739 HG13 -0.09 -0.04 -0.23 -0.04 1.21 0.81 1fyvA1 ILE 739 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1fyvA1 ILE 739 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.64 1fyvA1 PRO 740 HA -0.17 0.04 0.38 -0.51 4.44 4.17 1fyvA1 PRO 740 HB2 -1.00 -0.10 0.08 -0.04 2.28 1.22 1fyvA1 PRO 740 HB3 -0.35 0.02 0.09 -0.04 2.02 1.73 1fyvA1 PRO 740 HG2 -0.64 0.03 0.07 -0.04 2.03 1.45 1fyvA1 PRO 740 HG3 -0.25 0.08 0.04 -0.04 2.03 1.85 1fyvA1 PRO 740 HD2 -0.65 -0.00 0.20 -0.04 3.68 3.19 1fyvA1 PRO 740 HD3 -0.18 0.67 0.27 -0.04 3.65 4.38 1fyvA1 SER 741 H -0.08 0.14 0.19 -0.55 8.46 8.17 1fyvA1 SER 741 HA -0.01 0.16 0.34 -0.75 4.49 4.22 1fyvA1 SER 741 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 1fyvA1 SER 741 HB3 -0.00 0.04 0.15 -0.04 3.93 4.07 1fyvA1 SER 742 H -0.14 -0.03 -0.57 -0.55 8.46 7.17 1fyvA1 SER 742 HA -0.27 0.10 0.38 -0.75 4.49 3.94 1fyvA1 SER 742 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1fyvA1 SER 742 HB3 -0.05 -0.01 0.03 -0.04 3.93 3.86 1fyvA1 TYR 743 H -0.05 0.79 -0.33 -0.55 8.29 8.15 1fyvA1 TYR 743 HA 0.14 0.01 0.56 -0.75 4.56 4.51 1fyvA1 TYR 743 HB2 -0.03 0.22 0.10 -0.04 3.06 3.31 1fyvA1 TYR 743 HB3 -0.02 -0.15 0.04 -0.04 2.98 2.81 1fyvA1 TYR 743 HD2 0.03 -0.01 -0.18 -0.04 7.15 6.96 1fyvA1 TYR 743 HE2 0.09 0.09 -0.02 -0.04 6.85 6.97 1fyvA1 HIS 744 H 0.10 0.39 0.19 -0.55 8.41 8.55 1fyvA1 HIS 744 HA 0.14 0.18 0.55 -0.75 4.63 4.73 1fyvA1 HIS 744 HB2 0.18 -0.05 0.19 -0.04 3.26 3.55 1fyvA1 HIS 744 HB3 0.13 0.01 0.02 -0.04 3.20 3.31 1fyvA1 HIS 744 HD2 0.13 -0.01 0.07 -0.04 6.97 7.11 1fyvA1 HIS 744 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.73 1fyvA1 LYS 745 H 0.41 0.18 0.09 -0.55 8.42 8.53 1fyvA1 LYS 745 HA 0.26 0.10 0.33 -0.75 4.32 4.26 1fyvA1 LYS 745 HB2 0.40 0.09 0.09 -0.04 1.87 2.41 1fyvA1 LYS 745 HB3 0.73 -0.05 0.00 -0.04 1.79 2.43 1fyvA1 LYS 745 HG2 0.84 -0.02 -0.06 -0.04 1.46 2.17 1fyvA1 LYS 745 HG3 0.46 -0.02 0.03 -0.04 1.46 1.89 1fyvA1 LYS 745 HD2 0.10 0.08 0.03 -0.04 1.69 1.85 1fyvA1 LYS 745 HD3 -0.26 0.06 0.04 -0.04 1.68 1.47 1fyvA1 LYS 745 HE2 0.04 0.04 0.00 -0.04 2.99 3.04 1fyvA1 LYS 745 HE3 0.13 -0.08 0.07 -0.04 2.99 3.08 1fyvA1 LEU 746 H 0.24 0.00 -0.82 -0.55 8.37 7.25 1fyvA1 LEU 746 HA -0.47 0.09 0.48 -0.75 4.35 3.70 1fyvA1 LEU 746 HB2 -1.73 -0.09 -0.05 -0.04 1.64 -0.27 1fyvA1 LEU 746 HB3 -0.30 0.12 -0.04 -0.04 1.64 1.37 1fyvA1 LEU 746 HG -0.41 0.10 -0.31 -0.04 1.64 0.99 1fyvA1 LEU 746 HD13 -1.23 -0.01 -0.04 -0.04 0.93 -0.40 1fyvA1 LEU 746 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.19 1fyvA1 LYS 747 H 0.05 0.31 -0.07 -0.55 8.42 8.15 1fyvA1 LYS 747 HA -0.02 0.00 0.35 -0.75 4.32 3.90 1fyvA1 LYS 747 HB2 0.10 0.03 0.19 -0.04 1.87 2.15 1fyvA1 LYS 747 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 1fyvA1 LYS 747 HG2 0.01 -0.09 0.03 -0.04 1.46 1.38 1fyvA1 LYS 747 HG3 0.07 0.40 0.19 -0.04 1.46 2.08 1fyvA1 LYS 747 HD2 0.14 -0.01 0.01 -0.04 1.69 1.80 1fyvA1 LYS 747 HD3 0.06 -0.06 0.02 -0.04 1.68 1.66 1fyvA1 LYS 747 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.90 1fyvA1 LYS 747 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1fyvA1 SER 748 H 0.10 0.52 -0.16 -0.55 8.46 8.38 1fyvA1 SER 748 HA 0.06 -0.00 0.34 -0.75 4.49 4.13 1fyvA1 SER 748 HB2 0.09 -0.05 0.02 -0.04 3.95 3.97 1fyvA1 SER 748 HB3 0.14 -0.03 0.06 -0.04 3.93 4.06 1fyvA1 LEU 749 H 0.10 0.40 -0.16 -0.55 8.37 8.17 1fyvA1 LEU 749 HA 0.08 -0.05 0.16 -0.75 4.35 3.78 1fyvA1 LEU 749 HB2 0.06 0.14 0.16 -0.04 1.64 1.96 1fyvA1 LEU 749 HB3 0.11 -0.10 0.09 -0.04 1.64 1.69 1fyvA1 LEU 749 HG 0.21 0.06 0.11 -0.04 1.64 1.97 1fyvA1 LEU 749 HD13 0.60 -0.05 -0.04 -0.04 0.93 1.40 1fyvA1 LEU 749 HD23 0.12 -0.01 0.01 -0.04 0.89 0.96 1fyvA1 ALA 751 HA 0.03 -0.13 0.37 -0.75 4.34 3.86 1fyvA1 ALA 751 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1fyvA1 ARG 752 H 0.03 0.43 -0.40 -0.55 8.46 7.97 1fyvA1 ARG 752 HA -0.00 -0.02 0.28 -0.75 4.34 3.84 1fyvA1 ARG 752 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.87 1fyvA1 ARG 752 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1fyvA1 ARG 752 HG2 0.03 0.54 0.12 -0.04 1.67 2.32 1fyvA1 ARG 752 HG3 -0.01 -0.11 -0.26 -0.04 1.67 1.26 1fyvA1 ARG 752 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 1fyvA1 ARG 752 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 1fyvA1 ARG 753 H 0.01 0.11 -0.75 -0.55 8.46 7.27 1fyvA1 ARG 753 HA -0.18 -0.12 0.30 -0.75 4.34 3.59 1fyvA1 ARG 753 HB2 -0.08 0.10 -0.07 -0.04 1.90 1.80 1fyvA1 ARG 753 HB3 -0.18 -0.08 0.15 -0.04 1.80 1.65 1fyvA1 ARG 753 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 1fyvA1 ARG 753 HG3 -0.01 0.36 0.07 -0.04 1.67 2.05 1fyvA1 ARG 753 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1fyvA1 ARG 753 HD3 -0.06 -0.03 0.03 -0.04 3.22 3.11 1fyvA1 THR 754 H -0.12 -0.03 0.03 -0.55 8.28 7.60 1fyvA1 THR 754 HA -0.16 0.24 0.90 -0.75 4.39 4.62 1fyvA1 THR 754 HB -0.04 -0.01 0.04 -0.04 4.32 4.26 1fyvA1 THR 754 HG23 -0.05 0.06 -0.04 -0.04 1.22 1.15 1fyvA1 TYR 755 H -0.25 -0.10 0.07 -0.55 8.29 7.46 1fyvA1 TYR 755 HA -0.01 0.16 0.53 -0.75 4.56 4.48 1fyvA1 TYR 755 HB2 0.00 0.01 -0.16 -0.04 3.06 2.87 1fyvA1 TYR 755 HB3 -0.01 -0.04 0.01 -0.04 2.98 2.89 1fyvA1 TYR 755 HD2 -0.00 0.04 -0.38 -0.04 7.15 6.76 1fyvA1 TYR 755 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1fyvA1 LEU 756 H 0.17 0.59 0.43 -0.55 8.37 9.01 1fyvA1 LEU 756 HA 0.12 0.15 0.68 -0.75 4.35 4.54 1fyvA1 LEU 756 HB2 0.11 -0.05 0.14 -0.04 1.64 1.80 1fyvA1 LEU 756 HB3 0.14 -0.04 -0.08 -0.04 1.64 1.62 1fyvA1 LEU 756 HG -0.04 0.10 -0.03 -0.04 1.64 1.64 1fyvA1 LEU 756 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.75 1fyvA1 LEU 756 HD23 -0.34 -0.01 -0.13 -0.04 0.89 0.37 1fyvA1 GLU 757 H 0.23 0.20 0.10 -0.55 8.60 8.58 1fyvA1 GLU 757 HA 0.15 0.20 1.01 -0.75 4.29 4.90 1fyvA1 GLU 757 HB2 0.08 -0.05 -0.01 -0.04 2.09 2.07 1fyvA1 GLU 757 HB3 0.06 0.07 -0.10 -0.04 1.99 1.97 1fyvA1 GLU 757 HG2 0.49 -0.01 -0.32 -0.04 2.34 2.45 1fyvA1 GLU 757 HG3 0.21 0.06 -0.08 -0.04 2.34 2.49 1fyvA1 TRP 758 H 0.02 0.50 0.09 -0.55 7.97 8.03 1fyvA1 TRP 758 HA -1.05 -0.00 0.39 -0.75 4.62 3.20 1fyvA1 TRP 758 HB2 -0.74 -0.11 0.07 -0.04 3.23 2.42 1fyvA1 TRP 758 HB3 -0.47 0.15 0.24 -0.04 3.23 3.11 1fyvA1 TRP 758 HD1 -0.35 0.03 -0.02 -0.04 7.22 6.84 1fyvA1 TRP 758 HE1 -0.08 -0.05 -0.03 -0.04 10.20 10.00 1fyvA1 TRP 758 HE3 -1.86 -0.01 -0.04 -0.04 7.59 5.63 1fyvA1 TRP 758 HZ2 0.26 -0.01 -0.02 -0.04 7.44 7.62 1fyvA1 TRP 758 HZ3 -1.12 -0.08 -0.04 -0.04 7.13 5.86 1fyvA1 TRP 758 HH2 0.34 -0.01 -0.01 -0.04 7.19 7.46 1fyvA1 PRO 759 HA -0.29 -0.01 0.41 -0.51 4.44 4.04 1fyvA1 PRO 759 HB2 -0.36 -0.03 -0.10 -0.04 2.28 1.75 1fyvA1 PRO 759 HB3 -0.26 0.08 0.08 -0.04 2.02 1.88 1fyvA1 PRO 759 HG2 -1.09 0.00 -0.11 -0.04 2.03 0.79 1fyvA1 PRO 759 HG3 -0.50 0.09 -0.25 -0.04 2.03 1.33 1fyvA1 PRO 759 HD2 -1.42 -0.04 0.20 -0.04 3.68 2.38 1fyvA1 PRO 759 HD3 -0.40 0.26 0.28 -0.04 3.65 3.74 1fyvA1 LYS 760 H -0.21 0.08 0.16 -0.55 8.42 7.89 1fyvA1 LYS 760 HA -0.20 0.17 0.54 -0.75 4.32 4.08 1fyvA1 LYS 760 HB2 -0.10 -0.06 0.11 -0.04 1.87 1.78 1fyvA1 LYS 760 HB3 -0.08 -0.01 0.02 -0.04 1.79 1.68 1fyvA1 LYS 760 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 1fyvA1 LYS 760 HG3 -0.09 0.10 0.01 -0.04 1.46 1.43 1fyvA1 LYS 760 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.59 1fyvA1 LYS 760 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 1fyvA1 LYS 760 HE2 -0.12 0.17 0.02 -0.04 2.99 3.03 1fyvA1 LYS 760 HE3 -0.12 -0.16 0.16 -0.04 2.99 2.83 1fyvA1 GLU 761 H -0.17 0.03 -0.01 -0.55 8.60 7.91 1fyvA1 GLU 761 HA -0.09 0.10 0.53 -0.75 4.29 4.08 1fyvA1 GLU 761 HB2 -0.11 -0.05 0.15 -0.04 2.09 2.03 1fyvA1 GLU 761 HB3 -0.07 0.01 0.06 -0.04 1.99 1.94 1fyvA1 GLU 761 HG2 -0.06 0.06 0.03 -0.04 2.34 2.32 1fyvA1 GLU 761 HG3 -0.09 -0.07 0.10 -0.04 2.34 2.24 1fyvA1 LYS 762 H -0.07 0.22 0.19 -0.55 8.42 8.21 1fyvA1 LYS 762 HA -0.13 0.12 0.27 -0.75 4.32 3.82 1fyvA1 LYS 762 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.84 1fyvA1 LYS 762 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1fyvA1 LYS 762 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 1fyvA1 LYS 762 HG3 -0.02 -0.02 0.17 -0.04 1.46 1.54 1fyvA1 LYS 762 HD2 0.02 0.01 0.05 -0.04 1.69 1.72 1fyvA1 LYS 762 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1fyvA1 LYS 762 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 1fyvA1 LYS 762 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 1fyvA1 SER 763 H -0.05 0.01 -0.32 -0.55 8.46 7.56 1fyvA1 SER 763 HA -0.01 0.10 0.36 -0.75 4.49 4.18 1fyvA1 SER 763 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1fyvA1 SER 763 HB3 -0.04 -0.08 0.02 -0.04 3.93 3.79 1fyvA1 LYS 764 H -0.12 0.38 -0.34 -0.55 8.42 7.79 1fyvA1 LYS 764 HA -0.05 0.15 0.64 -0.75 4.32 4.30 1fyvA1 LYS 764 HB2 -0.17 0.02 0.09 -0.04 1.87 1.77 1fyvA1 LYS 764 HB3 -0.10 -0.01 0.20 -0.04 1.79 1.85 1fyvA1 LYS 764 HG2 -0.08 -0.10 0.02 -0.04 1.46 1.26 1fyvA1 LYS 764 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.38 1fyvA1 LYS 764 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 1fyvA1 LYS 764 HD3 -0.04 0.03 -0.19 -0.04 1.68 1.44 1fyvA1 LYS 764 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1fyvA1 LYS 764 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1fyvA1 ARG 765 H -0.10 0.49 -0.43 -0.55 8.46 7.86 1fyvA1 ARG 765 HA -0.25 0.01 0.73 -0.75 4.34 4.08 1fyvA1 ARG 765 HB2 0.01 0.17 0.09 -0.04 1.90 2.14 1fyvA1 ARG 765 HB3 0.02 -0.12 0.15 -0.04 1.80 1.81 1fyvA1 ARG 765 HG2 -1.01 -0.02 -0.01 -0.04 1.67 0.58 1fyvA1 ARG 765 HG3 -0.39 0.09 -0.04 -0.04 1.67 1.29 1fyvA1 ARG 765 HD2 0.02 0.02 0.06 -0.04 3.22 3.28 1fyvA1 ARG 765 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 1fyvA1 GLY 766 H 0.14 0.10 0.15 -0.55 8.43 8.28 1fyvA1 GLY 766 HA2 0.48 0.06 0.42 -0.51 4.01 4.46 1fyvA1 GLY 766 HA3 0.20 0.28 0.64 -0.51 4.01 4.62 1fyvA1 LEU 767 H 0.05 0.41 -1.31 -0.55 8.37 6.97 1fyvA1 LEU 767 HA 0.05 0.12 0.54 -0.75 4.35 4.31 1fyvA1 LEU 767 HB2 0.02 0.04 0.03 -0.04 1.64 1.68 1fyvA1 LEU 767 HB3 0.00 0.27 0.02 -0.04 1.64 1.89 1fyvA1 LEU 767 HG 0.01 -0.00 -0.16 -0.04 1.64 1.45 1fyvA1 LEU 767 HD13 0.01 -0.02 0.08 -0.04 0.93 0.97 1fyvA1 LEU 767 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1fyvA1 PHE 768 H 0.05 0.01 -0.08 -0.55 8.34 7.77 1fyvA1 PHE 768 HA -0.08 0.16 0.45 -0.75 4.62 4.40 1fyvA1 PHE 768 HB2 -0.28 0.18 0.15 -0.04 3.15 3.17 1fyvA1 PHE 768 HB3 -0.53 -0.20 0.17 -0.04 3.06 2.46 1fyvA1 PHE 768 HD2 -0.74 0.03 -0.16 -0.04 7.28 6.37 1fyvA1 PHE 768 HE2 -0.08 -0.02 -0.38 -0.04 7.38 6.86 1fyvA1 PHE 768 HZ 0.18 -0.03 -0.19 -0.04 7.32 7.24 1fyvA1 TRP 769 H 0.06 -0.11 -0.15 -0.55 7.97 7.23 1fyvA1 TRP 769 HA 0.04 0.10 0.33 -0.75 4.62 4.34 1fyvA1 TRP 769 HB2 0.11 0.02 0.11 -0.04 3.23 3.43 1fyvA1 TRP 769 HB3 0.08 0.16 0.02 -0.04 3.23 3.45 1fyvA1 TRP 769 HD1 0.17 -0.01 0.12 -0.04 7.22 7.46 1fyvA1 TRP 769 HE1 0.32 0.04 0.03 -0.04 10.20 10.54 1fyvA1 TRP 769 HE3 0.15 0.02 -0.06 -0.04 7.59 7.66 1fyvA1 TRP 769 HZ2 0.20 -0.01 -0.08 -0.04 7.44 7.51 1fyvA1 TRP 769 HZ3 0.13 -0.01 -0.12 -0.04 7.13 7.09 1fyvA1 TRP 769 HH2 -0.45 -0.12 -0.34 -0.04 7.19 6.25 1fyvA1 ALA 770 H 0.19 0.33 -0.45 -0.55 8.40 7.93 1fyvA1 ALA 770 HA 0.10 0.06 0.39 -0.75 4.34 4.14 1fyvA1 ALA 770 HB3 0.06 0.05 0.11 -0.04 1.41 1.60 1fyvA1 ASN 771 H -0.02 0.45 -0.20 -0.55 8.53 8.21 1fyvA1 ASN 771 HA -0.03 0.02 0.38 -0.75 4.76 4.38 1fyvA1 ASN 771 HB2 -0.16 0.07 0.14 -0.04 2.88 2.88 1fyvA1 ASN 771 HB3 -0.09 -0.02 0.04 -0.04 2.79 2.69 1fyvA1 ASN 771 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 1fyvA1 ASN 771 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.68 1fyvA1 LEU 772 H -0.12 0.31 -0.58 -0.55 8.37 7.43 1fyvA1 LEU 772 HA -0.13 0.04 0.45 -0.75 4.35 3.96 1fyvA1 LEU 772 HB2 -0.49 -0.01 -0.02 -0.04 1.64 1.08 1fyvA1 LEU 772 HB3 0.12 0.09 0.14 -0.04 1.64 1.95 1fyvA1 LEU 772 HG 0.10 0.05 -0.28 -0.04 1.64 1.47 1fyvA1 LEU 772 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1fyvA1 LEU 772 HD23 0.42 -0.03 -0.14 -0.04 0.89 1.10 1fyvA1 ARG 773 H 0.08 0.72 0.11 -0.55 8.46 8.82 1fyvA1 ARG 773 HA 0.05 0.03 0.44 -0.75 4.34 4.11 1fyvA1 ARG 773 HB2 0.05 0.03 0.12 -0.04 1.90 2.05 1fyvA1 ARG 773 HB3 0.03 0.01 0.06 -0.04 1.80 1.87 1fyvA1 ARG 773 HG2 0.06 -0.05 0.04 -0.04 1.67 1.69 1fyvA1 ARG 773 HG3 0.11 0.14 0.08 -0.04 1.67 1.96 1fyvA1 ARG 773 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1fyvA1 ARG 773 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 1fyvA1 ALA 774 H 0.02 0.58 -0.22 -0.55 8.40 8.23 1fyvA1 ALA 774 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 1fyvA1 ALA 774 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1fyvA1 ALA 775 H -0.01 0.39 -0.37 -0.55 8.40 7.87 1fyvA1 ALA 775 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 1fyvA1 ALA 775 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1fyvA1 ILE 776 H 0.04 0.30 -0.30 -0.55 8.25 7.74 1fyvA1 ILE 776 HA 0.07 0.07 0.44 -0.75 4.18 4.00 1fyvA1 ILE 776 HB 0.08 0.04 0.14 -0.04 1.89 2.10 1fyvA1 ILE 776 HG12 0.06 -0.05 -0.12 -0.04 1.49 1.34 1fyvA1 ILE 776 HG13 0.04 0.16 -0.03 -0.04 1.21 1.34 1fyvA1 ILE 776 HG23 0.17 -0.00 -0.19 -0.04 0.93 0.87 1fyvA1 ILE 776 HD13 0.06 -0.04 -0.15 -0.04 0.88 0.71 1fyvA1 ASN 777 H 0.08 0.55 0.01 -0.55 8.53 8.62 1fyvA1 ASN 777 HA 0.17 0.07 0.54 -0.75 4.76 4.78 1fyvA1 ASN 777 HB2 0.06 0.07 0.05 -0.04 2.88 3.02 1fyvA1 ASN 777 HB3 0.07 -0.10 0.09 -0.04 2.79 2.81 1fyvA1 ASN 777 HD21 0.04 0.04 0.03 -0.04 7.03 7.10 1fyvA1 ASN 777 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.68 1fyvA1 ILE 778 H 0.07 0.30 -0.41 -0.55 8.25 7.67 1fyvA1 ILE 778 HA 0.06 -0.10 0.38 -0.75 4.18 3.75 1fyvA1 ILE 778 HB 0.03 0.20 0.09 -0.04 1.89 2.16 1fyvA1 ILE 778 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.43 1fyvA1 ILE 778 HG13 0.03 -0.10 0.09 -0.04 1.21 1.20 1fyvA1 ILE 778 HG23 0.01 0.05 -0.27 -0.04 0.93 0.68 1fyvA1 ILE 778 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1fyvA1 LYS 779 H 0.06 0.00 0.15 -0.55 8.42 8.08 1fyvA1 LYS 779 HA 0.20 0.14 0.64 -0.75 4.32 4.55 1fyvA1 LYS 779 HB2 0.08 0.01 0.10 -0.04 1.87 2.01 1fyvA1 LYS 779 HB3 0.05 -0.09 0.14 -0.04 1.79 1.86 1fyvA1 LYS 779 HG2 0.06 0.09 -0.24 -0.04 1.46 1.32 1fyvA1 LYS 779 HG3 0.11 -0.02 0.02 -0.04 1.46 1.52 1fyvA1 LYS 779 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 1fyvA1 LYS 779 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 1fyvA1 LYS 779 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 1fyvA1 LYS 779 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1fyvA1 LEU 780 H 0.16 0.12 0.15 -0.55 8.37 8.25 1fyvA1 LEU 780 HA -0.05 -0.01 0.39 -0.75 4.35 3.93 1fyvA1 LEU 780 HB2 0.05 -0.07 0.10 -0.04 1.64 1.69 1fyvA1 LEU 780 HB3 -0.02 0.06 0.06 -0.04 1.64 1.70 1fyvA1 LEU 780 HG -0.58 0.08 0.08 -0.04 1.64 1.18 1fyvA1 LEU 780 HD13 -0.12 0.02 0.07 -0.04 0.93 0.86 1fyvA1 LEU 780 HD23 -0.24 0.02 -0.02 -0.04 0.89 0.62 1fyvA1 THR 781 H 0.00 -0.07 0.24 -0.55 8.28 7.90 1fyvA1 THR 781 HA 0.02 0.09 0.55 -0.75 4.39 4.30 1fyvA1 THR 781 HB 0.02 -0.13 0.19 -0.04 4.32 4.36 1fyvA1 THR 781 HG23 0.01 0.07 -0.03 -0.04 1.22 1.23 1fyvA1 GLU 782 H 0.02 0.04 0.14 -0.55 8.60 8.25 1fyvA1 GLU 782 HA 0.03 0.22 0.55 -0.75 4.29 4.34 1fyvA1 GLU 782 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1fyvA1 GLU 782 HB3 0.02 -0.18 0.24 -0.04 1.99 2.03 1fyvA1 GLU 782 HG2 0.02 0.01 0.07 -0.04 2.34 2.39 1fyvA1 GLU 782 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 1fyvA1 GLN 783 H 0.02 0.17 0.12 -0.55 8.47 8.23 1fyvA1 GLN 783 HA 0.02 0.21 0.74 -0.75 4.36 4.58 1fyvA1 GLN 783 HB2 0.02 0.04 -0.02 -0.04 2.15 2.15 1fyvA1 GLN 783 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1fyvA1 GLN 783 HG2 0.06 0.06 -0.07 -0.04 2.40 2.41 1fyvA1 GLN 783 HG3 0.04 -0.04 -0.06 -0.04 2.39 2.30 1fyvA1 GLN 783 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 1fyvA1 GLN 783 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 1fyvA1 ALA 784 H 0.01 0.00 -0.18 -0.55 8.40 7.68 1fyvA1 ALA 784 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1fyvA1 ALA 784 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1fyvA1 LYS 785 H -0.01 0.13 0.22 -0.55 8.42 8.21 1fyvA1 LYS 785 HA 0.00 0.21 0.71 -0.75 4.32 4.49 1fyvA1 LYS 785 HB2 -0.00 0.00 -0.11 -0.04 1.87 1.72 1fyvA1 LYS 785 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 1fyvA1 LYS 785 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1fyvA1 LYS 785 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1fyvA1 LYS 785 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1fyvA1 LYS 785 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 1fyvA1 LYS 785 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1fyvA1 LYS 785 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97