============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 -25.517 11.078 12.625 -99.200 -91.000 PHE 6 1.000 -26.408 18.859 9.149 -99.200 -91.000 PHE 11 1.000 -35.485 6.794 -2.974 -99.200 -91.000 HIS 13 0.900 -42.116 9.392 4.491 -99.200 -91.000 TYR 18 0.840 -33.932 3.457 11.846 -99.200 -91.000 TYR 21 0.840 -41.868 4.675 14.251 -99.200 -91.000 TYR 36 0.840 -31.100 19.494 11.031 -99.200 -91.000 PHE 43 1.000 -29.854 21.686 -1.692 -99.200 -91.000 TYR 54 0.840 -18.042 12.233 -19.369 -99.200 -91.000 TYR 68 0.840 -18.158 19.602 -4.959 -99.200 -91.000 TYR 71 0.840 -19.036 20.418 1.789 -99.200 -91.000 TYR 73 0.840 -29.585 24.292 3.096 -99.200 -91.000 TYR 78 0.840 -28.216 23.232 9.416 -99.200 -91.000 PHE 82 1.000 -15.573 12.680 9.586 -99.200 -91.000 TRP 89 1.040 -19.299 -0.129 -3.729 -99.200 -91.000 TRP6 89 1.020 -20.036 1.157 -5.560 -99.200 -91.000 TYR 114 0.840 -29.609 5.986 -9.690 -99.200 -91.000 PHE 134 1.000 -25.150 -6.446 2.459 -99.200 -91.000 TYR 162 0.840 -25.432 -14.216 29.048 -99.200 -91.000 TYR 165 0.840 -33.944 -19.385 28.146 -99.200 -91.000 TYR 171 0.840 -45.700 -19.849 24.271 -99.200 -91.000 HIS 184 0.900 -30.858 -14.314 47.187 -99.200 -91.000 HIS 185 0.900 -30.790 -21.009 46.064 -99.200 -91.000 TRP 191 1.040 -21.892 -14.232 36.954 -99.200 -91.000 TRP6 191 1.020 -19.989 -13.165 36.053 -99.200 -91.000 TRP 194 1.040 -24.548 -14.753 33.062 -99.200 -91.000 TRP6 194 1.020 -23.518 -12.625 32.999 -99.200 -91.000 HIS 195 0.900 -18.525 -16.708 32.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oy5C1 ASN 604 HA 0.03 -0.04 0.17 -0.75 4.76 4.16 1oy5C1 ASN 604 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1oy5C1 ASN 604 HB3 0.02 -0.08 0.06 -0.04 2.79 2.75 1oy5C1 ASN 604 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1oy5C1 ASN 604 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1oy5C1 PRO 605 HA 0.00 0.06 0.63 -0.51 4.44 4.63 1oy5C1 PRO 605 HB2 0.03 -0.13 -0.12 -0.04 2.28 2.02 1oy5C1 PRO 605 HB3 0.01 0.18 -0.14 -0.04 2.02 2.03 1oy5C1 PRO 605 HG2 0.02 -0.09 0.06 -0.04 2.03 1.99 1oy5C1 PRO 605 HG3 0.01 0.12 0.13 -0.04 2.03 2.26 1oy5C1 PRO 605 HD2 0.03 0.02 0.17 -0.04 3.68 3.86 1oy5C1 PRO 605 HD3 0.02 0.09 0.03 -0.04 3.65 3.75 1oy5C1 LEU 606 H -0.02 0.26 0.18 -0.55 8.37 8.25 1oy5C1 LEU 606 HA -0.08 0.15 0.38 -0.75 4.35 4.05 1oy5C1 LEU 606 HB2 -0.08 0.18 0.15 -0.04 1.64 1.84 1oy5C1 LEU 606 HB3 -0.04 0.07 0.26 -0.04 1.64 1.89 1oy5C1 LEU 606 HG -0.27 -0.16 -0.26 -0.04 1.64 0.91 1oy5C1 LEU 606 HD13 -0.47 -0.01 -0.46 -0.04 0.93 -0.05 1oy5C1 LEU 606 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.55 1oy5C1 ARG 607 H -0.08 0.61 0.35 -0.55 8.46 8.79 1oy5C1 ARG 607 HA -0.08 0.12 0.94 -0.75 4.34 4.56 1oy5C1 ARG 607 HB2 0.00 -0.00 0.22 -0.04 1.90 2.08 1oy5C1 ARG 607 HB3 -0.43 -0.09 -0.06 -0.04 1.80 1.18 1oy5C1 ARG 607 HG2 0.10 -0.07 -0.11 -0.04 1.67 1.55 1oy5C1 ARG 607 HG3 0.05 0.36 -0.00 -0.04 1.67 2.04 1oy5C1 ARG 607 HD2 0.17 -0.05 -0.01 -0.04 3.22 3.29 1oy5C1 ARG 607 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.08 1oy5C1 PHE 608 H -0.05 0.80 0.40 -0.55 8.34 8.94 1oy5C1 PHE 608 HA -0.08 0.18 0.93 -0.75 4.62 4.89 1oy5C1 PHE 608 HB2 -0.10 0.16 0.29 -0.04 3.15 3.46 1oy5C1 PHE 608 HB3 -0.06 -0.14 -0.04 -0.04 3.06 2.78 1oy5C1 PHE 608 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 1oy5C1 PHE 608 HE2 0.01 0.00 -0.15 -0.04 7.38 7.20 1oy5C1 PHE 608 HZ 0.00 -0.00 -0.21 -0.04 7.32 7.06 1oy5C1 PHE 609 H 0.26 0.97 0.42 -0.55 8.34 9.44 1oy5C1 PHE 609 HA 0.13 0.26 1.02 -0.75 4.62 5.29 1oy5C1 PHE 609 HB2 0.02 -0.06 0.20 -0.04 3.15 3.28 1oy5C1 PHE 609 HB3 0.01 -0.03 0.00 -0.04 3.06 3.00 1oy5C1 PHE 609 HD2 -0.15 0.01 -0.18 -0.04 7.28 6.92 1oy5C1 PHE 609 HE2 -1.22 0.01 -0.14 -0.04 7.38 6.00 1oy5C1 PHE 609 HZ -0.75 0.03 -0.11 -0.04 7.32 6.45 1oy5C1 VAL 610 H 0.15 0.54 0.18 -0.55 8.24 8.57 1oy5C1 VAL 610 HA 0.10 0.19 0.87 -0.75 4.13 4.54 1oy5C1 VAL 610 HB 0.05 -0.08 0.08 -0.04 2.12 2.13 1oy5C1 VAL 610 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1oy5C1 VAL 610 HG23 0.03 0.02 -0.20 -0.04 0.95 0.75 1oy5C1 LEU 611 H 0.05 0.78 0.42 -0.55 8.37 9.08 1oy5C1 LEU 611 HA 0.04 0.25 0.74 -0.75 4.35 4.63 1oy5C1 LEU 611 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 1oy5C1 LEU 611 HB3 -0.01 -0.15 0.26 -0.04 1.64 1.69 1oy5C1 LEU 611 HG -0.02 -0.09 -0.12 -0.04 1.64 1.36 1oy5C1 LEU 611 HD13 -0.02 0.06 -0.10 -0.04 0.93 0.83 1oy5C1 LEU 611 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.76 1oy5C1 THR 612 H 0.02 0.63 0.44 -0.55 8.28 8.82 1oy5C1 THR 612 HA -0.05 0.13 0.77 -0.75 4.39 4.48 1oy5C1 THR 612 HB 0.00 0.17 -0.30 -0.04 4.32 4.15 1oy5C1 THR 612 HG23 0.05 0.07 -0.35 -0.04 1.22 0.95 1oy5C1 ILE 613 H -0.22 0.23 0.19 -0.55 8.25 7.91 1oy5C1 ILE 613 HA -0.14 0.02 0.67 -0.75 4.18 3.98 1oy5C1 ILE 613 HB -0.31 0.06 0.19 -0.04 1.89 1.79 1oy5C1 ILE 613 HG12 -0.76 -0.06 0.06 -0.04 1.49 0.70 1oy5C1 ILE 613 HG13 -1.93 0.03 -0.22 -0.04 1.21 -0.94 1oy5C1 ILE 613 HG23 -0.14 0.01 0.02 -0.04 0.93 0.78 1oy5C1 ILE 613 HD13 -0.38 0.02 0.02 -0.04 0.88 0.49 1oy5C1 PHE 614 H -0.04 0.01 -0.36 -0.55 8.34 7.40 1oy5C1 PHE 614 HA 0.03 0.28 0.91 -0.75 4.62 5.08 1oy5C1 PHE 614 HB2 -0.01 -0.03 0.14 -0.04 3.15 3.20 1oy5C1 PHE 614 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1oy5C1 PHE 614 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.24 1oy5C1 PHE 614 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 1oy5C1 PHE 614 HZ 0.00 0.04 -0.02 -0.04 7.32 7.30 1oy5C1 PRO 615 HA 0.10 0.09 0.32 -0.51 4.44 4.44 1oy5C1 PRO 615 HB2 0.10 0.12 -0.05 -0.04 2.28 2.40 1oy5C1 PRO 615 HB3 0.08 0.09 -0.17 -0.04 2.02 1.99 1oy5C1 PRO 615 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 1oy5C1 PRO 615 HG3 0.07 0.07 0.02 -0.04 2.03 2.14 1oy5C1 PRO 615 HD2 0.11 0.21 0.00 -0.04 3.68 3.96 1oy5C1 PRO 615 HD3 0.05 0.18 -0.22 -0.04 3.65 3.62 1oy5C1 HIS 616 H 0.22 0.18 -0.16 -0.55 8.41 8.09 1oy5C1 HIS 616 HA 0.05 0.10 0.31 -0.75 4.63 4.33 1oy5C1 HIS 616 HB2 0.05 0.04 0.07 -0.04 3.26 3.39 1oy5C1 HIS 616 HB3 0.06 0.00 -0.01 -0.04 3.20 3.20 1oy5C1 HIS 616 HD2 0.03 -0.02 0.05 -0.04 6.97 6.98 1oy5C1 HIS 616 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 1oy5C1 ILE 617 H 0.10 0.27 -0.47 -0.55 8.25 7.59 1oy5C1 ILE 617 HA -0.11 0.09 0.39 -0.75 4.18 3.79 1oy5C1 ILE 617 HB 0.05 0.18 0.08 -0.04 1.89 2.15 1oy5C1 ILE 617 HG12 -0.11 0.04 -0.00 -0.04 1.49 1.37 1oy5C1 ILE 617 HG13 -0.09 -0.05 -0.04 -0.04 1.21 0.99 1oy5C1 ILE 617 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1oy5C1 ILE 617 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.61 1oy5C1 ILE 618 H 0.06 0.36 -0.22 -0.55 8.25 7.90 1oy5C1 ILE 618 HA 0.03 0.06 0.49 -0.75 4.18 4.01 1oy5C1 ILE 618 HB 0.05 0.15 0.13 -0.04 1.89 2.18 1oy5C1 ILE 618 HG12 0.05 -0.03 0.00 -0.04 1.49 1.46 1oy5C1 ILE 618 HG13 0.04 0.02 -0.06 -0.04 1.21 1.17 1oy5C1 ILE 618 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 1oy5C1 ILE 618 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1oy5C1 SER 619 H 0.08 0.37 -0.01 -0.55 8.46 8.36 1oy5C1 SER 619 HA 0.03 0.10 0.28 -0.75 4.49 4.15 1oy5C1 SER 619 HB2 0.22 0.00 0.09 -0.04 3.95 4.22 1oy5C1 SER 619 HB3 0.11 0.03 -0.04 -0.04 3.93 3.98 1oy5C1 CYS 620 H 0.01 0.33 -0.53 -0.55 8.50 7.76 1oy5C1 CYS 620 HA 0.05 0.07 0.36 -0.75 4.58 4.30 1oy5C1 CYS 620 HB2 -0.32 0.09 0.10 -0.04 2.97 2.80 1oy5C1 CYS 620 HB3 -0.07 0.03 0.09 -0.04 2.97 2.97 1oy5C1 TYR 621 H 0.14 0.38 -0.18 -0.55 8.29 8.08 1oy5C1 TYR 621 HA 0.07 0.02 0.44 -0.75 4.56 4.33 1oy5C1 TYR 621 HB2 -0.03 0.04 0.13 -0.04 3.06 3.16 1oy5C1 TYR 621 HB3 -0.04 0.08 0.06 -0.04 2.98 3.04 1oy5C1 TYR 621 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 1oy5C1 TYR 621 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 1oy5C1 SER 622 H 0.04 0.37 -0.55 -0.55 8.46 7.78 1oy5C1 SER 622 HA -0.04 0.02 0.40 -0.75 4.49 4.12 1oy5C1 SER 622 HB2 -0.04 0.11 -0.02 -0.04 3.95 3.97 1oy5C1 SER 622 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 1oy5C1 GLU 623 H -0.12 0.35 -0.54 -0.55 8.60 7.74 1oy5C1 GLU 623 HA -0.27 0.18 0.77 -0.75 4.29 4.22 1oy5C1 GLU 623 HB2 -0.34 0.19 0.12 -0.04 2.09 2.01 1oy5C1 GLU 623 HB3 -0.76 -0.09 0.11 -0.04 1.99 1.22 1oy5C1 GLU 623 HG2 -0.18 -0.03 0.03 -0.04 2.34 2.12 1oy5C1 GLU 623 HG3 -0.12 0.11 -0.08 -0.04 2.34 2.21 1oy5C1 TYR 624 H -0.18 0.28 -0.23 -0.55 8.29 7.61 1oy5C1 TYR 624 HA -0.10 0.21 0.83 -0.75 4.56 4.74 1oy5C1 TYR 624 HB2 -0.26 0.02 -0.00 -0.04 3.06 2.78 1oy5C1 TYR 624 HB3 -0.14 -0.10 0.12 -0.04 2.98 2.82 1oy5C1 TYR 624 HD2 -0.12 0.03 -0.00 -0.04 7.15 7.02 1oy5C1 TYR 624 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1oy5C1 GLY 625 H 0.04 0.13 0.12 -0.55 8.43 8.18 1oy5C1 GLY 625 HA2 -0.02 0.08 0.34 -0.51 4.01 3.89 1oy5C1 GLY 625 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 1oy5C1 ILE 626 H -0.04 0.14 0.18 -0.55 8.25 7.98 1oy5C1 ILE 626 HA -0.02 0.09 0.31 -0.75 4.18 3.81 1oy5C1 ILE 626 HB 0.01 0.04 0.03 -0.04 1.89 1.93 1oy5C1 ILE 626 HG12 -0.01 -0.08 0.12 -0.04 1.49 1.48 1oy5C1 ILE 626 HG13 -0.00 0.08 0.02 -0.04 1.21 1.27 1oy5C1 ILE 626 HG23 0.00 0.03 -0.09 -0.04 0.93 0.84 1oy5C1 ILE 626 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1oy5C1 VAL 627 H -0.05 0.12 -0.04 -0.55 8.24 7.73 1oy5C1 VAL 627 HA 0.00 0.12 0.50 -0.75 4.13 4.00 1oy5C1 VAL 627 HB -0.06 0.14 0.07 -0.04 2.12 2.22 1oy5C1 VAL 627 HG13 0.00 0.01 -0.13 -0.04 0.97 0.82 1oy5C1 VAL 627 HG23 0.14 -0.00 -0.10 -0.04 0.95 0.94 1oy5C1 LYS 628 H -0.09 0.38 -0.33 -0.55 8.42 7.83 1oy5C1 LYS 628 HA -0.08 0.16 0.41 -0.75 4.32 4.06 1oy5C1 LYS 628 HB2 -0.17 0.00 -0.44 -0.04 1.87 1.23 1oy5C1 LYS 628 HB3 -0.11 0.03 -0.44 -0.04 1.79 1.24 1oy5C1 LYS 628 HG2 -0.08 -0.05 -0.29 -0.04 1.46 0.99 1oy5C1 LYS 628 HG3 -0.14 0.01 -0.03 -0.04 1.46 1.27 1oy5C1 LYS 628 HD2 -0.23 0.42 -0.17 -0.04 1.69 1.66 1oy5C1 LYS 628 HD3 -0.09 -0.09 -0.20 -0.04 1.68 1.25 1oy5C1 LYS 628 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1oy5C1 LYS 628 HE3 -0.13 0.01 -0.00 -0.04 2.99 2.83 1oy5C1 GLN 629 H -0.04 0.33 -0.25 -0.55 8.47 7.96 1oy5C1 GLN 629 HA -0.03 0.03 0.46 -0.75 4.36 4.07 1oy5C1 GLN 629 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.08 1oy5C1 GLN 629 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1oy5C1 GLN 629 HG2 -0.01 0.09 -0.11 -0.04 2.40 2.33 1oy5C1 GLN 629 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.31 1oy5C1 GLN 629 HE21 -0.00 -0.15 0.04 -0.04 6.97 6.82 1oy5C1 GLN 629 HE22 -0.00 0.25 0.06 -0.04 7.69 7.95 1oy5C1 ALA 630 H -0.01 0.52 -0.22 -0.55 8.40 8.14 1oy5C1 ALA 630 HA 0.00 0.07 0.38 -0.75 4.34 4.03 1oy5C1 ALA 630 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1oy5C1 ILE 631 H -0.02 0.57 -0.14 -0.55 8.25 8.11 1oy5C1 ILE 631 HA -0.02 0.29 0.54 -0.75 4.18 4.23 1oy5C1 ILE 631 HB -0.05 0.06 0.17 -0.04 1.89 2.03 1oy5C1 ILE 631 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.30 1oy5C1 ILE 631 HG13 -0.03 0.14 0.03 -0.04 1.21 1.32 1oy5C1 ILE 631 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.75 1oy5C1 ILE 631 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.72 1oy5C1 LYS 632 H -0.03 0.52 -0.15 -0.55 8.42 8.20 1oy5C1 LYS 632 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 1oy5C1 LYS 632 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 1oy5C1 LYS 632 HB3 -0.03 0.11 0.17 -0.04 1.79 2.01 1oy5C1 LYS 632 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 1oy5C1 LYS 632 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.40 1oy5C1 LYS 632 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1oy5C1 LYS 632 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1oy5C1 LYS 632 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1oy5C1 LYS 632 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.87 1oy5C1 LYS 633 H -0.01 0.40 -0.41 -0.55 8.42 7.84 1oy5C1 LYS 633 HA -0.01 0.07 0.73 -0.75 4.32 4.36 1oy5C1 LYS 633 HB2 -0.00 0.06 0.09 -0.04 1.87 1.97 1oy5C1 LYS 633 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.92 1oy5C1 LYS 633 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.36 1oy5C1 LYS 633 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1oy5C1 LYS 633 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.66 1oy5C1 LYS 633 HD3 -0.00 0.20 0.15 -0.04 1.68 1.99 1oy5C1 LYS 633 HE2 -0.00 -0.09 0.04 -0.04 2.99 2.89 1oy5C1 LYS 633 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.89 1oy5C1 GLY 634 H -0.01 0.50 -0.49 -0.55 8.43 7.88 1oy5C1 GLY 634 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 1oy5C1 GLY 634 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1oy5C1 LYS 635 H 0.00 0.41 -0.29 -0.55 8.42 7.98 1oy5C1 LYS 635 HA 0.01 0.12 0.73 -0.75 4.32 4.42 1oy5C1 LYS 635 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.77 1oy5C1 LYS 635 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 1oy5C1 LYS 635 HG2 0.00 0.09 -0.14 -0.04 1.46 1.37 1oy5C1 LYS 635 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.17 1oy5C1 LYS 635 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 1oy5C1 LYS 635 HD3 0.01 0.02 -0.16 -0.04 1.68 1.51 1oy5C1 LYS 635 HE2 0.00 0.20 0.05 -0.04 2.99 3.19 1oy5C1 LYS 635 HE3 0.00 -0.10 0.04 -0.04 2.99 2.89 1oy5C1 VAL 636 H 0.01 0.26 -0.15 -0.55 8.24 7.81 1oy5C1 VAL 636 HA 0.02 0.34 0.62 -0.75 4.13 4.36 1oy5C1 VAL 636 HB 0.15 0.02 0.03 -0.04 2.12 2.28 1oy5C1 VAL 636 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 1oy5C1 VAL 636 HG23 0.03 -0.08 -0.32 -0.04 0.95 0.55 1oy5C1 GLU 637 H 0.02 0.74 0.30 -0.55 8.60 9.10 1oy5C1 GLU 637 HA -0.09 0.10 0.63 -0.75 4.29 4.17 1oy5C1 GLU 637 HB2 0.03 0.02 -0.02 -0.04 2.09 2.09 1oy5C1 GLU 637 HB3 -0.26 -0.06 0.00 -0.04 1.99 1.64 1oy5C1 GLU 637 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.25 1oy5C1 GLU 637 HG3 -0.01 0.09 -0.48 -0.04 2.34 1.90 1oy5C1 VAL 638 H -0.23 0.23 0.11 -0.55 8.24 7.80 1oy5C1 VAL 638 HA -0.01 0.18 0.98 -0.75 4.13 4.52 1oy5C1 VAL 638 HB -0.08 0.01 0.09 -0.04 2.12 2.09 1oy5C1 VAL 638 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.61 1oy5C1 VAL 638 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 1oy5C1 TYR 639 H 0.01 1.07 0.35 -0.55 8.29 9.16 1oy5C1 TYR 639 HA -0.01 0.24 1.03 -0.75 4.56 5.07 1oy5C1 TYR 639 HB2 -0.16 -0.01 0.19 -0.04 3.06 3.04 1oy5C1 TYR 639 HB3 0.10 -0.02 -0.09 -0.04 2.98 2.94 1oy5C1 TYR 639 HD2 -0.32 0.06 -0.12 -0.04 7.15 6.73 1oy5C1 TYR 639 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 1oy5C1 PRO 640 HA 0.10 0.11 0.68 -0.51 4.44 4.83 1oy5C1 PRO 640 HB2 0.09 -0.09 0.05 -0.04 2.28 2.29 1oy5C1 PRO 640 HB3 0.07 -0.03 0.12 -0.04 2.02 2.14 1oy5C1 PRO 640 HG2 0.07 -0.00 0.08 -0.04 2.03 2.13 1oy5C1 PRO 640 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 1oy5C1 PRO 640 HD2 0.08 0.11 0.22 -0.04 3.68 4.04 1oy5C1 PRO 640 HD3 -0.01 0.41 0.10 -0.04 3.65 4.11 1oy5C1 ILE 641 H 0.13 0.67 0.28 -0.55 8.25 8.78 1oy5C1 ILE 641 HA 0.16 0.14 0.80 -0.75 4.18 4.53 1oy5C1 ILE 641 HB 0.08 -0.10 -0.02 -0.04 1.89 1.81 1oy5C1 ILE 641 HG12 0.24 0.08 -0.18 -0.04 1.49 1.59 1oy5C1 ILE 641 HG13 0.17 0.01 -0.17 -0.04 1.21 1.18 1oy5C1 ILE 641 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1oy5C1 ILE 641 HD13 0.30 0.03 -0.17 -0.04 0.88 0.99 1oy5C1 ASP 642 H 0.12 0.23 0.12 -0.55 8.40 8.32 1oy5C1 ASP 642 HA 0.06 0.29 0.72 -0.75 4.63 4.94 1oy5C1 ASP 642 HB2 0.05 0.07 0.12 -0.04 2.71 2.92 1oy5C1 ASP 642 HB3 0.04 0.02 0.21 -0.04 2.70 2.94 1oy5C1 LEU 643 H 0.03 0.44 0.16 -0.55 8.37 8.45 1oy5C1 LEU 643 HA 0.14 0.13 0.25 -0.75 4.35 4.11 1oy5C1 LEU 643 HB2 -0.01 -0.08 -0.11 -0.04 1.64 1.40 1oy5C1 LEU 643 HB3 0.02 0.04 -0.17 -0.04 1.64 1.49 1oy5C1 LEU 643 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 1oy5C1 LEU 643 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 1oy5C1 LEU 643 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1oy5C1 ARG 644 H 0.02 0.07 -0.27 -0.55 8.46 7.73 1oy5C1 ARG 644 HA 0.02 0.13 0.42 -0.75 4.34 4.15 1oy5C1 ARG 644 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.94 1oy5C1 ARG 644 HB3 -0.01 0.06 0.13 -0.04 1.80 1.93 1oy5C1 ARG 644 HG2 -0.01 0.10 0.11 -0.04 1.67 1.83 1oy5C1 ARG 644 HG3 -0.03 -0.15 0.05 -0.04 1.67 1.51 1oy5C1 ARG 644 HD2 -0.01 0.02 0.08 -0.04 3.22 3.27 1oy5C1 ARG 644 HD3 -0.07 -0.01 0.11 -0.04 3.22 3.21 1oy5C1 GLU 645 H 0.02 0.32 -0.34 -0.55 8.60 8.05 1oy5C1 GLU 645 HA -0.14 0.10 0.48 -0.75 4.29 3.97 1oy5C1 GLU 645 HB2 -0.42 0.08 0.01 -0.04 2.09 1.73 1oy5C1 GLU 645 HB3 -0.30 0.01 0.15 -0.04 1.99 1.80 1oy5C1 GLU 645 HG2 -0.04 -0.16 0.06 -0.04 2.34 2.16 1oy5C1 GLU 645 HG3 -0.06 -0.01 0.09 -0.04 2.34 2.31 1oy5C1 PHE 646 H 0.12 0.37 -0.62 -0.55 8.34 7.65 1oy5C1 PHE 646 HA -0.01 0.18 0.81 -0.75 4.62 4.84 1oy5C1 PHE 646 HB2 -0.01 0.04 0.07 -0.04 3.15 3.21 1oy5C1 PHE 646 HB3 0.01 -0.08 0.20 -0.04 3.06 3.15 1oy5C1 PHE 646 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.11 1oy5C1 PHE 646 HE2 -0.13 -0.03 -0.10 -0.04 7.38 7.09 1oy5C1 PHE 646 HZ -0.99 0.02 -0.07 -0.04 7.32 6.24 1oy5C1 ALA 647 H 0.01 0.43 -0.22 -0.55 8.40 8.08 1oy5C1 ALA 647 HA 0.06 0.15 0.97 -0.75 4.34 4.76 1oy5C1 ALA 647 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.30 1oy5C1 PRO 648 HA -0.00 0.10 0.51 -0.51 4.44 4.54 1oy5C1 PRO 648 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1oy5C1 PRO 648 HB3 0.01 -0.00 0.16 -0.04 2.02 2.14 1oy5C1 PRO 648 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1oy5C1 PRO 648 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 1oy5C1 PRO 648 HD2 0.03 0.12 0.18 -0.04 3.68 3.98 1oy5C1 PRO 648 HD3 0.03 0.19 -0.03 -0.04 3.65 3.81 1oy5C1 LYS 649 H -0.00 0.13 0.08 -0.55 8.42 8.08 1oy5C1 LYS 649 HA -0.00 0.09 0.13 -0.75 4.32 3.79 1oy5C1 LYS 649 HB2 -0.00 -0.00 0.20 -0.04 1.87 2.03 1oy5C1 LYS 649 HB3 -0.00 -0.02 0.28 -0.04 1.79 2.00 1oy5C1 LYS 649 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 1oy5C1 LYS 649 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 1oy5C1 LYS 649 HD2 -0.00 0.03 -0.14 -0.04 1.69 1.53 1oy5C1 LYS 649 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 1oy5C1 LYS 649 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1oy5C1 LYS 649 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1oy5C1 GLY 650 H -0.00 0.74 0.38 -0.55 8.43 9.00 1oy5C1 GLY 650 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 1oy5C1 GLY 650 HA3 0.00 -0.07 0.32 -0.51 4.01 3.76 1oy5C1 GLN 651 H 0.00 0.10 -1.62 -0.55 8.47 6.40 1oy5C1 GLN 651 HA -0.01 0.01 0.58 -0.75 4.36 4.19 1oy5C1 GLN 651 HB2 -0.00 0.03 0.05 -0.04 2.15 2.19 1oy5C1 GLN 651 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.98 1oy5C1 GLN 651 HG2 -0.02 0.19 0.14 -0.04 2.40 2.67 1oy5C1 GLN 651 HG3 -0.02 -0.00 0.10 -0.04 2.39 2.43 1oy5C1 GLN 651 HE21 -0.02 -0.02 0.04 -0.04 6.97 6.93 1oy5C1 GLN 651 HE22 -0.02 0.02 0.05 -0.04 7.69 7.70 1oy5C1 VAL 652 H 0.01 0.32 0.30 -0.55 8.24 8.32 1oy5C1 VAL 652 HA 0.03 0.16 0.73 -0.75 4.13 4.30 1oy5C1 VAL 652 HB 0.03 -0.08 0.07 -0.04 2.12 2.11 1oy5C1 VAL 652 HG13 0.02 0.08 -0.20 -0.04 0.97 0.83 1oy5C1 VAL 652 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.84 1oy5C1 ASP 653 H -0.00 0.22 0.09 -0.55 8.40 8.16 1oy5C1 ASP 653 HA 0.02 0.24 0.92 -0.75 4.63 5.06 1oy5C1 ASP 653 HB2 -0.13 -0.00 -0.13 -0.04 2.71 2.40 1oy5C1 ASP 653 HB3 0.11 -0.02 -0.24 -0.04 2.70 2.52 1oy5C1 ASP 654 H -0.04 0.61 0.33 -0.55 8.40 8.75 1oy5C1 ASP 654 HA -0.07 0.13 0.62 -0.75 4.63 4.55 1oy5C1 ASP 654 HB2 -0.04 -0.01 -0.25 -0.04 2.71 2.36 1oy5C1 ASP 654 HB3 -0.07 0.06 -0.07 -0.04 2.70 2.57 1oy5C1 VAL 655 H -0.09 0.11 0.19 -0.55 8.24 7.90 1oy5C1 VAL 655 HA -0.08 0.24 0.64 -0.75 4.13 4.18 1oy5C1 VAL 655 HB -0.11 -0.05 0.17 -0.04 2.12 2.09 1oy5C1 VAL 655 HG13 -0.06 0.09 0.11 -0.04 0.97 1.06 1oy5C1 VAL 655 HG23 -0.06 -0.01 0.12 -0.04 0.95 0.95 1oy5C1 PRO 656 HA -0.11 0.03 0.42 -0.51 4.44 4.27 1oy5C1 PRO 656 HB2 0.02 0.10 0.01 -0.04 2.28 2.37 1oy5C1 PRO 656 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 1oy5C1 PRO 656 HG2 -0.01 -0.07 -0.04 -0.04 2.03 1.87 1oy5C1 PRO 656 HG3 0.00 0.00 -0.15 -0.04 2.03 1.85 1oy5C1 PRO 656 HD2 -0.05 0.20 0.34 -0.04 3.68 4.14 1oy5C1 PRO 656 HD3 -0.04 0.04 0.16 -0.04 3.65 3.77 1oy5C1 TYR 657 H 0.10 0.07 0.11 -0.55 8.29 8.02 1oy5C1 TYR 657 HA 0.00 0.15 0.62 -0.75 4.56 4.58 1oy5C1 TYR 657 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 1oy5C1 TYR 657 HB3 0.00 0.00 0.11 -0.04 2.98 3.05 1oy5C1 TYR 657 HD2 0.00 -0.04 0.04 -0.04 7.15 7.12 1oy5C1 TYR 657 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 1oy5C1 GLY 658 H 0.19 0.15 0.14 -0.55 8.43 8.37 1oy5C1 GLY 658 HA2 0.06 0.02 0.33 -0.51 4.01 3.90 1oy5C1 GLY 658 HA3 0.06 0.06 0.12 -0.51 4.01 3.74 1oy5C1 GLY 659 H 0.05 -0.05 -0.74 -0.55 8.43 7.14 1oy5C1 GLY 659 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1oy5C1 GLY 659 HA3 0.02 -0.00 0.20 -0.51 4.01 3.71 1oy5C1 LEU 660 H 0.00 0.20 0.05 -0.55 8.37 8.07 1oy5C1 LEU 660 HA 0.01 0.24 0.82 -0.75 4.35 4.66 1oy5C1 LEU 660 HB2 0.01 -0.06 -0.09 -0.04 1.64 1.46 1oy5C1 LEU 660 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 1oy5C1 LEU 660 HG 0.02 -0.06 -0.11 -0.04 1.64 1.45 1oy5C1 LEU 660 HD13 0.00 0.05 0.07 -0.04 0.93 1.01 1oy5C1 LEU 660 HD23 0.03 0.01 -0.60 -0.04 0.89 0.28 1oy5C1 PRO 661 HA -0.00 0.08 0.44 -0.51 4.44 4.45 1oy5C1 PRO 661 HB2 0.01 0.01 0.22 -0.04 2.28 2.49 1oy5C1 PRO 661 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1oy5C1 PRO 661 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1oy5C1 PRO 661 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1oy5C1 PRO 661 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1oy5C1 PRO 661 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 1oy5C1 GLY 662 H -0.01 0.58 0.29 -0.55 8.43 8.74 1oy5C1 GLY 662 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 1oy5C1 GLY 662 HA3 0.01 0.08 0.67 -0.51 4.01 4.26 1oy5C1 MET 663 H -0.06 0.16 0.24 -0.55 8.47 8.26 1oy5C1 MET 663 HA -0.08 0.30 0.90 -0.75 4.52 4.89 1oy5C1 MET 663 HB2 -0.23 -0.00 -0.09 -0.04 2.15 1.78 1oy5C1 MET 663 HB3 -0.19 0.05 -0.24 -0.04 2.03 1.60 1oy5C1 MET 663 HG2 -0.47 -0.09 0.09 -0.04 2.63 2.11 1oy5C1 MET 663 HG3 -1.19 -0.02 -0.12 -0.04 2.56 1.18 1oy5C1 MET 663 HE3 -0.14 0.01 -0.06 -0.04 2.10 1.86 1oy5C1 VAL 664 H -0.04 0.78 0.34 -0.55 8.24 8.78 1oy5C1 VAL 664 HA 0.12 0.18 0.91 -0.75 4.13 4.58 1oy5C1 VAL 664 HB 0.02 0.00 -0.03 -0.04 2.12 2.07 1oy5C1 VAL 664 HG13 0.07 0.08 -0.22 -0.04 0.97 0.85 1oy5C1 VAL 664 HG23 0.07 -0.00 -0.30 -0.04 0.95 0.68 1oy5C1 LEU 665 H 0.10 0.51 0.30 -0.55 8.37 8.73 1oy5C1 LEU 665 HA 0.08 0.20 0.79 -0.75 4.35 4.67 1oy5C1 LEU 665 HB2 0.04 -0.11 0.18 -0.04 1.64 1.70 1oy5C1 LEU 665 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 1oy5C1 LEU 665 HG 0.08 0.03 0.02 -0.04 1.64 1.73 1oy5C1 LEU 665 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1oy5C1 LEU 665 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1oy5C1 LYS 666 H 0.04 0.47 0.18 -0.55 8.42 8.55 1oy5C1 LYS 666 HA 0.04 0.08 0.37 -0.75 4.32 4.06 1oy5C1 LYS 666 HB2 0.04 0.02 -0.03 -0.04 1.87 1.86 1oy5C1 LYS 666 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1oy5C1 LYS 666 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.24 1oy5C1 LYS 666 HG3 0.02 0.00 -0.46 -0.04 1.46 0.98 1oy5C1 LYS 666 HD2 -0.00 0.04 -0.33 -0.04 1.69 1.35 1oy5C1 LYS 666 HD3 0.02 0.14 -0.20 -0.04 1.68 1.60 1oy5C1 LYS 666 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 1oy5C1 LYS 666 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1oy5C1 PRO 667 HA 0.14 0.11 0.59 -0.51 4.44 4.77 1oy5C1 PRO 667 HB2 0.08 0.06 0.04 -0.04 2.28 2.41 1oy5C1 PRO 667 HB3 0.17 0.04 0.01 -0.04 2.02 2.19 1oy5C1 PRO 667 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 1oy5C1 PRO 667 HG3 0.09 -0.03 0.06 -0.04 2.03 2.10 1oy5C1 PRO 667 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 1oy5C1 PRO 667 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 1oy5C1 GLU 668 H 0.07 0.12 -0.04 -0.55 8.60 8.20 1oy5C1 GLU 668 HA 0.10 0.05 0.22 -0.75 4.29 3.91 1oy5C1 GLU 668 HB2 0.06 0.08 0.10 -0.04 2.09 2.29 1oy5C1 GLU 668 HB3 0.06 0.06 0.03 -0.04 1.99 2.09 1oy5C1 GLU 668 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1oy5C1 GLU 668 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 1oy5C1 PRO 669 HA 0.13 0.23 0.46 -0.51 4.44 4.75 1oy5C1 PRO 669 HB2 0.06 -0.04 -0.02 -0.04 2.28 2.24 1oy5C1 PRO 669 HB3 0.12 0.15 -0.12 -0.04 2.02 2.13 1oy5C1 PRO 669 HG2 0.05 0.02 0.04 -0.04 2.03 2.11 1oy5C1 PRO 669 HG3 0.07 0.15 0.08 -0.04 2.03 2.29 1oy5C1 PRO 669 HD2 0.06 0.14 -0.26 -0.04 3.68 3.58 1oy5C1 PRO 669 HD3 0.06 0.00 0.06 -0.04 3.65 3.73 1oy5C1 ILE 670 H 0.04 0.25 -0.29 -0.55 8.25 7.71 1oy5C1 ILE 670 HA -0.06 0.02 0.40 -0.75 4.18 3.79 1oy5C1 ILE 670 HB -0.04 0.12 0.08 -0.04 1.89 2.01 1oy5C1 ILE 670 HG12 -0.04 -0.06 -0.03 -0.04 1.49 1.32 1oy5C1 ILE 670 HG13 -0.00 0.01 0.00 -0.04 1.21 1.19 1oy5C1 ILE 670 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.60 1oy5C1 ILE 670 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1oy5C1 TYR 671 H 0.17 0.56 -0.09 -0.55 8.29 8.38 1oy5C1 TYR 671 HA 0.01 0.05 0.47 -0.75 4.56 4.34 1oy5C1 TYR 671 HB2 0.01 0.09 0.08 -0.04 3.06 3.19 1oy5C1 TYR 671 HB3 0.03 -0.01 -0.07 -0.04 2.98 2.89 1oy5C1 TYR 671 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 1oy5C1 TYR 671 HE2 -0.08 -0.04 -0.19 -0.04 6.85 6.51 1oy5C1 GLU 672 H 0.11 0.57 -0.13 -0.55 8.60 8.60 1oy5C1 GLU 672 HA 0.11 0.01 0.40 -0.75 4.29 4.06 1oy5C1 GLU 672 HB2 0.13 0.20 0.17 -0.04 2.09 2.56 1oy5C1 GLU 672 HB3 0.17 0.05 0.06 -0.04 1.99 2.23 1oy5C1 GLU 672 HG2 0.21 0.03 0.00 -0.04 2.34 2.54 1oy5C1 GLU 672 HG3 0.23 -0.03 0.02 -0.04 2.34 2.52 1oy5C1 ALA 673 H -0.25 0.65 -0.07 -0.55 8.40 8.18 1oy5C1 ALA 673 HA -1.21 0.02 0.40 -0.75 4.34 2.80 1oy5C1 ALA 673 HB3 -0.51 0.00 0.02 -0.04 1.41 0.88 1oy5C1 TYR 674 H -0.00 0.48 -0.28 -0.55 8.29 7.94 1oy5C1 TYR 674 HA -0.13 0.01 0.45 -0.75 4.56 4.14 1oy5C1 TYR 674 HB2 -0.19 0.01 0.13 -0.04 3.06 2.97 1oy5C1 TYR 674 HB3 -0.11 0.10 0.23 -0.04 2.98 3.16 1oy5C1 TYR 674 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 1oy5C1 TYR 674 HE2 -0.05 0.03 0.01 -0.04 6.85 6.80 1oy5C1 ASP 675 H 0.11 0.62 -0.08 -0.55 8.40 8.51 1oy5C1 ASP 675 HA -0.10 -0.00 0.28 -0.75 4.63 4.05 1oy5C1 ASP 675 HB2 0.08 0.12 0.16 -0.04 2.71 3.03 1oy5C1 ASP 675 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.63 1oy5C1 TYR 676 H 0.05 0.55 -0.19 -0.55 8.29 8.16 1oy5C1 TYR 676 HA -0.01 -0.02 0.38 -0.75 4.56 4.15 1oy5C1 TYR 676 HB2 0.18 -0.02 0.08 -0.04 3.06 3.27 1oy5C1 TYR 676 HB3 -0.18 0.10 0.13 -0.04 2.98 2.99 1oy5C1 TYR 676 HD2 0.12 0.03 -0.14 -0.04 7.15 7.12 1oy5C1 TYR 676 HE2 0.19 -0.01 -0.07 -0.04 6.85 6.92 1oy5C1 VAL 677 H -0.09 0.48 -0.32 -0.55 8.24 7.76 1oy5C1 VAL 677 HA -0.11 -0.02 0.42 -0.75 4.13 3.67 1oy5C1 VAL 677 HB -0.31 0.12 0.17 -0.04 2.12 2.06 1oy5C1 VAL 677 HG13 -0.88 0.01 -0.17 -0.04 0.97 -0.11 1oy5C1 VAL 677 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.79 1oy5C1 VAL 678 H -0.37 0.51 0.01 -0.55 8.24 7.84 1oy5C1 VAL 678 HA -0.26 0.21 0.05 -0.75 4.13 3.38 1oy5C1 VAL 678 HB -0.31 0.03 0.10 -0.04 2.12 1.90 1oy5C1 VAL 678 HG13 -0.14 -0.04 -0.14 -0.04 0.97 0.61 1oy5C1 VAL 678 HG23 -0.68 -0.02 0.04 -0.04 0.95 0.24 1oy5C1 GLU 679 H -0.22 0.40 -0.35 -0.55 8.60 7.89 1oy5C1 GLU 679 HA -0.14 -0.00 0.49 -0.75 4.29 3.88 1oy5C1 GLU 679 HB2 -0.22 0.06 0.12 -0.04 2.09 2.01 1oy5C1 GLU 679 HB3 -0.15 -0.10 -0.05 -0.04 1.99 1.65 1oy5C1 GLU 679 HG2 -0.08 -0.08 -0.02 -0.04 2.34 2.12 1oy5C1 GLU 679 HG3 -0.09 0.33 0.01 -0.04 2.34 2.54 1oy5C1 ASN 680 H -0.42 0.47 0.01 -0.55 8.53 8.04 1oy5C1 ASN 680 HA -0.42 0.02 0.59 -0.75 4.76 4.20 1oy5C1 ASN 680 HB2 -0.86 0.11 0.13 -0.04 2.88 2.22 1oy5C1 ASN 680 HB3 -0.99 -0.09 0.05 -0.04 2.79 1.72 1oy5C1 ASN 680 HD21 -0.48 -0.15 0.03 -0.04 7.03 6.39 1oy5C1 ASN 680 HD22 -0.77 0.67 0.26 -0.04 7.74 7.85 1oy5C1 TYR 681 H -0.26 0.68 -0.08 -0.55 8.29 8.08 1oy5C1 TYR 681 HA -0.10 0.03 0.62 -0.75 4.56 4.36 1oy5C1 TYR 681 HB2 -0.43 0.16 -0.05 -0.04 3.06 2.71 1oy5C1 TYR 681 HB3 -0.03 -0.11 0.08 -0.04 2.98 2.88 1oy5C1 TYR 681 HD2 -0.24 0.05 -0.01 -0.04 7.15 6.91 1oy5C1 TYR 681 HE2 -0.07 -0.05 -0.09 -0.04 6.85 6.61 1oy5C1 GLY 682 H 0.06 0.02 0.02 -0.55 8.43 7.99 1oy5C1 GLY 682 HA2 -0.05 0.13 0.41 -0.51 4.01 3.98 1oy5C1 GLY 682 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.75 1oy5C1 LYS 683 H -0.05 0.04 0.14 -0.55 8.42 8.00 1oy5C1 LYS 683 HA -0.16 0.09 0.53 -0.75 4.32 4.03 1oy5C1 LYS 683 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 1oy5C1 LYS 683 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1oy5C1 LYS 683 HG2 0.04 0.12 -0.23 -0.04 1.46 1.35 1oy5C1 LYS 683 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1oy5C1 LYS 683 HD2 0.02 -0.04 0.02 -0.04 1.69 1.66 1oy5C1 LYS 683 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.62 1oy5C1 LYS 683 HE2 0.14 0.03 0.01 -0.04 2.99 3.13 1oy5C1 LYS 683 HE3 0.06 -0.05 0.01 -0.04 2.99 2.97 1oy5C1 PRO 684 HA 0.05 0.17 0.69 -0.51 4.44 4.84 1oy5C1 PRO 684 HB2 0.06 -0.08 -0.23 -0.04 2.28 1.99 1oy5C1 PRO 684 HB3 -0.07 0.04 -0.23 -0.04 2.02 1.72 1oy5C1 PRO 684 HG2 -0.02 -0.05 -0.04 -0.04 2.03 1.89 1oy5C1 PRO 684 HG3 -0.27 0.03 -0.06 -0.04 2.03 1.69 1oy5C1 PRO 684 HD2 -0.26 0.01 0.19 -0.04 3.68 3.58 1oy5C1 PRO 684 HD3 -0.30 0.36 0.16 -0.04 3.65 3.82 1oy5C1 PHE 685 H 0.21 0.79 0.37 -0.55 8.34 9.15 1oy5C1 PHE 685 HA 0.03 0.06 0.69 -0.75 4.62 4.64 1oy5C1 PHE 685 HB2 0.00 0.01 0.18 -0.04 3.15 3.30 1oy5C1 PHE 685 HB3 0.00 0.05 0.29 -0.04 3.06 3.36 1oy5C1 PHE 685 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.17 1oy5C1 PHE 685 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1oy5C1 PHE 685 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.12 1oy5C1 VAL 686 H -0.31 0.19 0.19 -0.55 8.24 7.76 1oy5C1 VAL 686 HA -0.03 0.21 0.86 -0.75 4.13 4.43 1oy5C1 VAL 686 HB -0.18 0.06 0.39 -0.04 2.12 2.36 1oy5C1 VAL 686 HG13 -0.12 -0.05 -0.16 -0.04 0.97 0.61 1oy5C1 VAL 686 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 1oy5C1 LEU 687 H 0.01 1.00 0.57 -0.55 8.37 9.40 1oy5C1 LEU 687 HA -0.06 0.24 1.02 -0.75 4.35 4.79 1oy5C1 LEU 687 HB2 0.17 0.04 -0.06 -0.04 1.64 1.75 1oy5C1 LEU 687 HB3 0.11 0.02 0.15 -0.04 1.64 1.88 1oy5C1 LEU 687 HG 0.05 -0.08 -0.16 -0.04 1.64 1.41 1oy5C1 LEU 687 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1oy5C1 LEU 687 HD23 0.18 0.00 -0.11 -0.04 0.89 0.91 1oy5C1 ILE 688 H -0.03 0.48 0.39 -0.55 8.25 8.53 1oy5C1 ILE 688 HA -0.05 0.18 1.07 -0.75 4.18 4.62 1oy5C1 ILE 688 HB -0.08 0.05 -0.11 -0.04 1.89 1.71 1oy5C1 ILE 688 HG12 -0.11 -0.09 -0.25 -0.04 1.49 1.00 1oy5C1 ILE 688 HG13 -0.09 0.09 0.02 -0.04 1.21 1.19 1oy5C1 ILE 688 HG23 -0.05 0.03 0.05 -0.04 0.93 0.92 1oy5C1 ILE 688 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1oy5C1 THR 689 H -0.09 0.78 0.31 -0.55 8.28 8.74 1oy5C1 THR 689 HA -0.13 0.19 1.07 -0.75 4.39 4.76 1oy5C1 THR 689 HB -0.13 0.11 0.12 -0.04 4.32 4.37 1oy5C1 THR 689 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.94 1oy5C1 GLU 690 H -0.31 0.27 0.13 -0.55 8.60 8.13 1oy5C1 GLU 690 HA -0.51 0.06 0.64 -0.75 4.29 3.72 1oy5C1 GLU 690 HB2 -1.07 0.02 0.02 -0.04 2.09 1.01 1oy5C1 GLU 690 HB3 -1.88 0.05 0.06 -0.04 1.99 0.17 1oy5C1 GLU 690 HG2 -0.23 -0.03 -0.13 -0.04 2.34 1.91 1oy5C1 GLU 690 HG3 -0.06 0.08 -0.04 -0.04 2.34 2.28 1oy5C1 PRO 691 HA -0.29 0.00 0.09 -0.51 4.44 3.73 1oy5C1 PRO 691 HB2 -0.06 0.07 -0.11 -0.04 2.28 2.14 1oy5C1 PRO 691 HB3 -0.10 0.09 -0.15 -0.04 2.02 1.82 1oy5C1 PRO 691 HG2 -0.19 0.43 -0.19 -0.04 2.03 2.04 1oy5C1 PRO 691 HG3 -0.25 -0.07 -0.40 -0.04 2.03 1.26 1oy5C1 PRO 691 HD2 -1.56 0.14 0.07 -0.04 3.68 2.30 1oy5C1 PRO 691 HD3 -0.55 -0.04 0.07 -0.04 3.65 3.09 1oy5C1 TRP 692 H -1.58 0.02 -0.46 -0.55 7.97 5.41 1oy5C1 TRP 692 HA -0.17 0.24 0.90 -0.75 4.62 4.83 1oy5C1 TRP 692 HB2 -0.07 0.03 0.10 -0.04 3.23 3.25 1oy5C1 TRP 692 HB3 -0.06 0.03 -0.06 -0.04 3.23 3.09 1oy5C1 TRP 692 HD1 -0.05 -0.02 -0.39 -0.04 7.22 6.72 1oy5C1 TRP 692 HE1 -0.03 0.01 -0.10 -0.04 10.20 10.05 1oy5C1 TRP 692 HE3 -0.03 0.04 -0.13 -0.04 7.59 7.43 1oy5C1 TRP 692 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 1oy5C1 TRP 692 HZ3 -0.00 0.11 -0.17 -0.04 7.13 7.03 1oy5C1 TRP 692 HH2 -0.00 0.09 -0.07 -0.04 7.19 7.17 1oy5C1 GLY 693 H -0.46 0.46 -0.25 -0.55 8.43 7.64 1oy5C1 GLY 693 HA2 0.03 0.06 0.89 -0.51 4.01 4.48 1oy5C1 GLY 693 HA3 -0.13 0.11 0.23 -0.51 4.01 3.70 1oy5C1 GLU 694 H -0.05 0.14 -0.08 -0.55 8.60 8.06 1oy5C1 GLU 694 HA -0.05 0.08 0.47 -0.75 4.29 4.04 1oy5C1 GLU 694 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 1oy5C1 GLU 694 HB3 -0.12 0.09 -0.10 -0.04 1.99 1.81 1oy5C1 GLU 694 HG2 -0.11 -0.04 0.06 -0.04 2.34 2.21 1oy5C1 GLU 694 HG3 -0.39 -0.01 -0.08 -0.04 2.34 1.83 1oy5C1 LYS 695 H 0.01 0.23 -0.20 -0.55 8.42 7.91 1oy5C1 LYS 695 HA 0.04 0.19 0.90 -0.75 4.32 4.70 1oy5C1 LYS 695 HB2 0.04 -0.05 -0.06 -0.04 1.87 1.76 1oy5C1 LYS 695 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 1oy5C1 LYS 695 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 1oy5C1 LYS 695 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 1oy5C1 LYS 695 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 1oy5C1 LYS 695 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1oy5C1 LYS 695 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 1oy5C1 LYS 695 HE3 0.05 0.31 0.11 -0.04 2.99 3.41 1oy5C1 LEU 696 H 0.02 0.00 -0.07 -0.55 8.37 7.78 1oy5C1 LEU 696 HA 0.02 0.15 0.77 -0.75 4.35 4.54 1oy5C1 LEU 696 HB2 0.02 -0.04 0.09 -0.04 1.64 1.68 1oy5C1 LEU 696 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1oy5C1 LEU 696 HG 0.01 0.03 -0.18 -0.04 1.64 1.47 1oy5C1 LEU 696 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1oy5C1 LEU 696 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1oy5C1 ASN 697 H 0.02 0.18 0.23 -0.55 8.53 8.41 1oy5C1 ASN 697 HA 0.01 0.22 0.61 -0.75 4.76 4.85 1oy5C1 ASN 697 HB2 0.01 -0.07 0.10 -0.04 2.88 2.89 1oy5C1 ASN 697 HB3 0.02 0.20 -0.01 -0.04 2.79 2.95 1oy5C1 ASN 697 HD21 0.02 0.06 -0.01 -0.04 7.03 7.07 1oy5C1 ASN 697 HD22 0.02 0.14 -0.42 -0.04 7.74 7.45 1oy5C1 GLN 698 H 0.01 0.26 0.14 -0.55 8.47 8.33 1oy5C1 GLN 698 HA 0.01 0.09 0.32 -0.75 4.36 4.02 1oy5C1 GLN 698 HB2 0.01 -0.01 0.13 -0.04 2.15 2.23 1oy5C1 GLN 698 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 1oy5C1 GLN 698 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 1oy5C1 GLN 698 HG3 0.00 0.08 0.03 -0.04 2.39 2.46 1oy5C1 GLN 698 HE21 0.01 0.09 -0.03 -0.04 6.97 7.00 1oy5C1 GLN 698 HE22 0.00 0.03 0.00 -0.04 7.69 7.69 1oy5C1 LYS 699 H 0.01 0.03 -0.42 -0.55 8.42 7.49 1oy5C1 LYS 699 HA 0.01 0.13 0.40 -0.75 4.32 4.11 1oy5C1 LYS 699 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 1oy5C1 LYS 699 HB3 0.01 -0.09 0.07 -0.04 1.79 1.74 1oy5C1 LYS 699 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 1oy5C1 LYS 699 HG3 0.01 0.04 -0.00 -0.04 1.46 1.47 1oy5C1 LYS 699 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1oy5C1 LYS 699 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1oy5C1 LYS 699 HE2 0.02 -0.09 -0.00 -0.04 2.99 2.88 1oy5C1 LYS 699 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1oy5C1 LEU 700 H 0.02 0.12 -0.03 -0.55 8.37 7.93 1oy5C1 LEU 700 HA 0.01 0.09 0.37 -0.75 4.35 4.07 1oy5C1 LEU 700 HB2 0.03 -0.03 0.14 -0.04 1.64 1.74 1oy5C1 LEU 700 HB3 0.04 0.05 -0.07 -0.04 1.64 1.61 1oy5C1 LEU 700 HG 0.03 -0.05 0.07 -0.04 1.64 1.66 1oy5C1 LEU 700 HD13 0.04 -0.03 0.05 -0.04 0.93 0.95 1oy5C1 LEU 700 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1oy5C1 VAL 701 H 0.02 0.27 -0.22 -0.55 8.24 7.75 1oy5C1 VAL 701 HA 0.04 0.02 0.31 -0.75 4.13 3.75 1oy5C1 VAL 701 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1oy5C1 VAL 701 HG13 0.03 0.02 -0.38 -0.04 0.97 0.60 1oy5C1 VAL 701 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1oy5C1 ASN 702 H 0.01 0.59 -0.13 -0.55 8.53 8.46 1oy5C1 ASN 702 HA 0.00 0.10 0.43 -0.75 4.76 4.54 1oy5C1 ASN 702 HB2 0.00 0.06 0.19 -0.04 2.88 3.09 1oy5C1 ASN 702 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.74 1oy5C1 ASN 702 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 1oy5C1 ASN 702 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 1oy5C1 GLU 703 H -0.01 0.58 -0.05 -0.55 8.60 8.58 1oy5C1 GLU 703 HA -0.04 0.01 0.35 -0.75 4.29 3.85 1oy5C1 GLU 703 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1oy5C1 GLU 703 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.81 1oy5C1 GLU 703 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1oy5C1 GLU 703 HG3 -0.01 0.35 0.05 -0.04 2.34 2.69 1oy5C1 LEU 704 H -0.03 0.66 -0.21 -0.55 8.37 8.24 1oy5C1 LEU 704 HA -0.19 -0.02 0.36 -0.75 4.35 3.75 1oy5C1 LEU 704 HB2 0.03 0.13 0.08 -0.04 1.64 1.83 1oy5C1 LEU 704 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 1oy5C1 LEU 704 HG -0.01 0.17 0.03 -0.04 1.64 1.78 1oy5C1 LEU 704 HD13 0.09 -0.06 -0.20 -0.04 0.93 0.72 1oy5C1 LEU 704 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1oy5C1 SER 705 H -0.02 0.46 -0.22 -0.55 8.46 8.14 1oy5C1 SER 705 HA -0.01 -0.02 0.30 -0.75 4.49 4.01 1oy5C1 SER 705 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 1oy5C1 SER 705 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1oy5C1 LYS 706 H -0.06 0.27 -0.59 -0.55 8.42 7.49 1oy5C1 LYS 706 HA -0.04 0.12 0.67 -0.75 4.32 4.32 1oy5C1 LYS 706 HB2 -0.06 0.13 0.12 -0.04 1.87 2.03 1oy5C1 LYS 706 HB3 -0.04 -0.10 0.13 -0.04 1.79 1.73 1oy5C1 LYS 706 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 1oy5C1 LYS 706 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 1oy5C1 LYS 706 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1oy5C1 LYS 706 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1oy5C1 LYS 706 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.86 1oy5C1 LYS 706 HE3 -0.03 0.04 0.03 -0.04 2.99 2.98 1oy5C1 LYS 707 H -0.11 0.54 -0.31 -0.55 8.42 7.98 1oy5C1 LYS 707 HA -0.09 0.06 0.60 -0.75 4.32 4.13 1oy5C1 LYS 707 HB2 -0.18 0.21 0.08 -0.04 1.87 1.93 1oy5C1 LYS 707 HB3 -0.13 -0.25 0.12 -0.04 1.79 1.49 1oy5C1 LYS 707 HG2 -0.22 -0.04 0.02 -0.04 1.46 1.17 1oy5C1 LYS 707 HG3 -0.26 0.12 -0.00 -0.04 1.46 1.29 1oy5C1 LYS 707 HD2 -0.62 -0.03 -0.01 -0.04 1.69 1.00 1oy5C1 LYS 707 HD3 -0.54 -0.04 0.03 -0.04 1.68 1.09 1oy5C1 LYS 707 HE2 -2.37 -0.07 -0.07 -0.04 2.99 0.43 1oy5C1 LYS 707 HE3 -0.90 -0.03 -0.01 -0.04 2.99 2.02 1oy5C1 GLU 708 H -0.05 -0.06 0.20 -0.55 8.60 8.14 1oy5C1 GLU 708 HA -0.05 0.34 0.95 -0.75 4.29 4.77 1oy5C1 GLU 708 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.06 1oy5C1 GLU 708 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1oy5C1 GLU 708 HG2 -0.01 0.27 0.03 -0.04 2.34 2.58 1oy5C1 GLU 708 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.10 1oy5C1 ARG 709 H -0.01 0.01 0.18 -0.55 8.46 8.09 1oy5C1 ARG 709 HA 0.04 0.38 1.06 -0.75 4.34 5.06 1oy5C1 ARG 709 HB2 0.06 -0.01 0.03 -0.04 1.90 1.93 1oy5C1 ARG 709 HB3 0.12 -0.05 -0.15 -0.04 1.80 1.68 1oy5C1 ARG 709 HG2 0.33 0.01 -0.06 -0.04 1.67 1.91 1oy5C1 ARG 709 HG3 0.11 0.20 -0.21 -0.04 1.67 1.73 1oy5C1 ARG 709 HD2 0.03 0.07 -0.35 -0.04 3.22 2.93 1oy5C1 ARG 709 HD3 0.10 -0.19 -0.04 -0.04 3.22 3.06 1oy5C1 ILE 710 H 0.02 0.79 0.34 -0.55 8.25 8.86 1oy5C1 ILE 710 HA 0.17 0.26 1.22 -0.75 4.18 5.07 1oy5C1 ILE 710 HB -0.41 -0.01 0.03 -0.04 1.89 1.46 1oy5C1 ILE 710 HG12 0.04 0.04 -0.15 -0.04 1.49 1.38 1oy5C1 ILE 710 HG13 -0.20 -0.07 -0.53 -0.04 1.21 0.36 1oy5C1 ILE 710 HG23 0.27 -0.01 -0.22 -0.04 0.93 0.92 1oy5C1 ILE 710 HD13 -0.28 0.03 -0.15 -0.04 0.88 0.43 1oy5C1 MET 711 H 0.17 0.63 0.24 -0.55 8.47 8.96 1oy5C1 MET 711 HA 0.26 0.32 1.07 -0.75 4.52 5.41 1oy5C1 MET 711 HB2 0.07 0.04 -0.03 -0.04 2.15 2.18 1oy5C1 MET 711 HB3 0.09 -0.04 0.08 -0.04 2.03 2.11 1oy5C1 MET 711 HG2 0.06 -0.11 -0.22 -0.04 2.63 2.32 1oy5C1 MET 711 HG3 0.11 0.13 0.03 -0.04 2.56 2.79 1oy5C1 MET 711 HE3 -0.05 0.03 -0.14 -0.04 2.10 1.89 1oy5C1 ILE 712 H 0.16 0.59 0.28 -0.55 8.25 8.74 1oy5C1 ILE 712 HA 0.07 0.27 1.01 -0.75 4.18 4.78 1oy5C1 ILE 712 HB 0.08 -0.08 0.10 -0.04 1.89 1.95 1oy5C1 ILE 712 HG12 0.15 0.02 -0.13 -0.04 1.49 1.50 1oy5C1 ILE 712 HG13 0.27 0.03 -0.30 -0.04 1.21 1.16 1oy5C1 ILE 712 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.58 1oy5C1 ILE 712 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1oy5C1 ILE 713 H -0.01 0.78 0.38 -0.55 8.25 8.85 1oy5C1 ILE 713 HA -0.02 0.09 0.87 -0.75 4.18 4.37 1oy5C1 ILE 713 HB -0.06 -0.04 0.18 -0.04 1.89 1.92 1oy5C1 ILE 713 HG12 -0.04 -0.00 -0.05 -0.04 1.49 1.35 1oy5C1 ILE 713 HG13 -0.03 0.07 -0.09 -0.04 1.21 1.11 1oy5C1 ILE 713 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.64 1oy5C1 ILE 713 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.62 1oy5C1 CYS 714 H -0.04 0.61 0.31 -0.55 8.50 8.83 1oy5C1 CYS 714 HA -0.09 0.08 0.77 -0.75 4.58 4.59 1oy5C1 CYS 714 HB2 -0.05 0.02 0.35 -0.04 2.97 3.25 1oy5C1 CYS 714 HB3 -0.06 -0.27 0.07 -0.04 2.97 2.67 1oy5C1 GLY 715 H -0.17 1.00 0.41 -0.55 8.43 9.12 1oy5C1 GLY 715 HA2 -0.14 0.05 0.43 -0.51 4.01 3.85 1oy5C1 GLY 715 HA3 -0.25 -0.01 0.38 -0.51 4.01 3.62 1oy5C1 ARG 716 H -0.14 0.29 0.23 -0.55 8.46 8.29 1oy5C1 ARG 716 HA -0.25 0.17 0.68 -0.75 4.34 4.20 1oy5C1 ARG 716 HB2 -0.28 -0.02 -0.05 -0.04 1.90 1.51 1oy5C1 ARG 716 HB3 -1.00 -0.00 0.09 -0.04 1.80 0.85 1oy5C1 ARG 716 HG2 -0.21 0.10 0.25 -0.04 1.67 1.77 1oy5C1 ARG 716 HG3 -0.25 -0.07 -0.02 -0.04 1.67 1.29 1oy5C1 ARG 716 HD2 -0.37 -0.04 0.06 -0.04 3.22 2.83 1oy5C1 ARG 716 HD3 -0.56 0.03 0.19 -0.04 3.22 2.84 1oy5C1 TYR 717 H -0.41 0.21 0.21 -0.55 8.29 7.75 1oy5C1 TYR 717 HA 0.05 0.07 0.41 -0.75 4.56 4.33 1oy5C1 TYR 717 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 1oy5C1 TYR 717 HB3 0.03 0.01 0.35 -0.04 2.98 3.34 1oy5C1 TYR 717 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 1oy5C1 TYR 717 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 1oy5C1 GLU 718 H 0.24 0.46 0.35 -0.55 8.60 9.11 1oy5C1 GLU 718 HA 0.25 0.07 0.42 -0.75 4.29 4.28 1oy5C1 GLU 718 HB2 0.12 -0.00 -0.09 -0.04 2.09 2.08 1oy5C1 GLU 718 HB3 0.11 -0.00 0.07 -0.04 1.99 2.13 1oy5C1 GLU 718 HG2 0.08 0.15 -0.00 -0.04 2.34 2.52 1oy5C1 GLU 718 HG3 0.06 -0.01 -0.25 -0.04 2.34 2.10 1oy5C1 GLY 719 H 0.16 0.44 -0.39 -0.55 8.43 8.08 1oy5C1 GLY 719 HA2 0.00 -0.07 0.32 -0.51 4.01 3.75 1oy5C1 GLY 719 HA3 0.33 0.20 0.84 -0.51 4.01 4.87 1oy5C1 VAL 720 H 0.06 0.16 0.14 -0.55 8.24 8.05 1oy5C1 VAL 720 HA 0.04 0.13 0.98 -0.75 4.13 4.53 1oy5C1 VAL 720 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1oy5C1 VAL 720 HG13 -0.01 0.08 -0.13 -0.04 0.97 0.87 1oy5C1 VAL 720 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.76 1oy5C1 ASP 721 H 0.05 0.48 0.14 -0.55 8.40 8.52 1oy5C1 ASP 721 HA 0.07 0.02 0.43 -0.75 4.63 4.39 1oy5C1 ASP 721 HB2 0.06 0.22 0.12 -0.04 2.71 3.07 1oy5C1 ASP 721 HB3 0.07 -0.05 0.04 -0.04 2.70 2.71 1oy5C1 GLU 722 H 0.06 0.16 0.19 -0.55 8.60 8.46 1oy5C1 GLU 722 HA 0.04 0.13 0.33 -0.75 4.29 4.03 1oy5C1 GLU 722 HB2 0.04 -0.03 0.14 -0.04 2.09 2.19 1oy5C1 GLU 722 HB3 0.03 0.04 -0.04 -0.04 1.99 1.99 1oy5C1 GLU 722 HG2 0.05 0.04 0.08 -0.04 2.34 2.48 1oy5C1 GLU 722 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1oy5C1 ARG 723 H 0.06 0.05 -0.32 -0.55 8.46 7.69 1oy5C1 ARG 723 HA 0.06 0.11 0.38 -0.75 4.34 4.13 1oy5C1 ARG 723 HB2 0.10 -0.03 -0.02 -0.04 1.90 1.91 1oy5C1 ARG 723 HB3 0.08 0.06 0.02 -0.04 1.80 1.93 1oy5C1 ARG 723 HG2 0.03 0.07 0.02 -0.04 1.67 1.74 1oy5C1 ARG 723 HG3 0.05 -0.09 0.02 -0.04 1.67 1.60 1oy5C1 ARG 723 HD2 0.01 0.03 -0.01 -0.04 3.22 3.22 1oy5C1 ARG 723 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1oy5C1 VAL 724 H 0.05 0.46 -0.46 -0.55 8.24 7.74 1oy5C1 VAL 724 HA -0.15 0.08 0.42 -0.75 4.13 3.72 1oy5C1 VAL 724 HB -0.04 0.14 -0.04 -0.04 2.12 2.14 1oy5C1 VAL 724 HG13 -0.21 -0.01 -0.16 -0.04 0.97 0.55 1oy5C1 VAL 724 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 1oy5C1 LYS 725 H -0.01 0.51 -0.22 -0.55 8.42 8.15 1oy5C1 LYS 725 HA -0.07 -0.01 0.22 -0.75 4.32 3.70 1oy5C1 LYS 725 HB2 -0.00 0.14 0.07 -0.04 1.87 2.04 1oy5C1 LYS 725 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1oy5C1 LYS 725 HG2 0.01 -0.02 0.09 -0.04 1.46 1.49 1oy5C1 LYS 725 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1oy5C1 LYS 725 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1oy5C1 LYS 725 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.47 1oy5C1 LYS 725 HE2 0.03 0.02 -0.04 -0.04 2.99 2.97 1oy5C1 LYS 725 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1oy5C1 LYS 726 H -0.01 0.22 -0.70 -0.55 8.42 7.38 1oy5C1 LYS 726 HA -0.02 0.06 0.39 -0.75 4.32 3.99 1oy5C1 LYS 726 HB2 0.10 0.09 0.03 -0.04 1.87 2.04 1oy5C1 LYS 726 HB3 0.02 -0.02 0.04 -0.04 1.79 1.80 1oy5C1 LYS 726 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1oy5C1 LYS 726 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1oy5C1 LYS 726 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1oy5C1 LYS 726 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 1oy5C1 LYS 726 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1oy5C1 LYS 726 HE3 -0.01 0.10 -0.26 -0.04 2.99 2.78 1oy5C1 ILE 727 H -0.21 0.48 -0.23 -0.55 8.25 7.73 1oy5C1 ILE 727 HA -0.21 0.21 0.83 -0.75 4.18 4.26 1oy5C1 ILE 727 HB -0.95 -0.01 0.16 -0.04 1.89 1.04 1oy5C1 ILE 727 HG12 -0.58 0.19 0.07 -0.04 1.49 1.13 1oy5C1 ILE 727 HG13 -0.51 -0.03 -0.24 -0.04 1.21 0.39 1oy5C1 ILE 727 HG23 -0.40 -0.02 -0.08 -0.04 0.93 0.39 1oy5C1 ILE 727 HD13 -1.14 -0.04 -0.03 -0.04 0.88 -0.37 1oy5C1 VAL 728 H -0.15 0.42 -0.31 -0.55 8.24 7.65 1oy5C1 VAL 728 HA -0.18 0.06 0.76 -0.75 4.13 4.02 1oy5C1 VAL 728 HB -0.09 0.11 0.10 -0.04 2.12 2.21 1oy5C1 VAL 728 HG13 -0.09 -0.02 -0.31 -0.04 0.97 0.51 1oy5C1 VAL 728 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.56 1oy5C1 ASP 729 H -0.29 0.56 0.35 -0.55 8.40 8.48 1oy5C1 ASP 729 HA -0.18 0.15 0.77 -0.75 4.63 4.61 1oy5C1 ASP 729 HB2 -1.03 0.10 0.18 -0.04 2.71 1.92 1oy5C1 ASP 729 HB3 -0.82 -0.04 0.01 -0.04 2.70 1.81 1oy5C1 MET 730 H -0.21 0.46 0.32 -0.55 8.47 8.49 1oy5C1 MET 730 HA -0.02 0.14 0.71 -0.75 4.52 4.60 1oy5C1 MET 730 HB2 0.13 0.11 -0.23 -0.04 2.15 2.12 1oy5C1 MET 730 HB3 0.08 -0.04 -0.03 -0.04 2.03 2.00 1oy5C1 MET 730 HG2 0.05 -0.03 -0.25 -0.04 2.63 2.37 1oy5C1 MET 730 HG3 0.08 0.04 0.03 -0.04 2.56 2.67 1oy5C1 MET 730 HE3 0.20 0.02 -0.06 -0.04 2.10 2.22 1oy5C1 GLU 731 H 0.01 0.24 0.11 -0.55 8.60 8.41 1oy5C1 GLU 731 HA -0.02 0.15 1.05 -0.75 4.29 4.72 1oy5C1 GLU 731 HB2 -0.01 0.02 -0.12 -0.04 2.09 1.94 1oy5C1 GLU 731 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 1oy5C1 GLU 731 HG2 0.04 0.05 -0.23 -0.04 2.34 2.15 1oy5C1 GLU 731 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1oy5C1 ILE 732 H -0.02 0.45 0.22 -0.55 8.25 8.35 1oy5C1 ILE 732 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 1oy5C1 ILE 732 HB -0.06 -0.02 0.21 -0.04 1.89 1.99 1oy5C1 ILE 732 HG12 -0.01 0.06 0.01 -0.04 1.49 1.51 1oy5C1 ILE 732 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.08 1oy5C1 ILE 732 HG23 -0.01 0.04 -0.28 -0.04 0.93 0.63 1oy5C1 ILE 732 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1oy5C1 SER 733 H 0.03 0.10 0.21 -0.55 8.46 8.25 1oy5C1 SER 733 HA 0.07 0.01 0.21 -0.75 4.49 4.02 1oy5C1 SER 733 HB2 0.05 -0.03 0.17 -0.04 3.95 4.10 1oy5C1 SER 733 HB3 0.04 0.01 0.18 -0.04 3.93 4.12 1oy5C1 LEU 734 H 0.10 0.05 0.16 -0.55 8.37 8.14 1oy5C1 LEU 734 HA 0.22 0.08 0.51 -0.75 4.35 4.40 1oy5C1 LEU 734 HB2 0.06 -0.06 0.13 -0.04 1.64 1.73 1oy5C1 LEU 734 HB3 0.09 0.26 0.14 -0.04 1.64 2.08 1oy5C1 LEU 734 HG 0.23 -0.01 0.04 -0.04 1.64 1.85 1oy5C1 LEU 734 HD13 0.08 -0.03 0.07 -0.04 0.93 1.01 1oy5C1 LEU 734 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1oy5C1 GLY 735 H 0.05 0.47 0.36 -0.55 8.43 8.76 1oy5C1 GLY 735 HA2 0.06 0.22 0.67 -0.51 4.01 4.45 1oy5C1 GLY 735 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 1oy5C1 ASP 736 H 0.19 0.13 0.10 -0.55 8.40 8.27 1oy5C1 ASP 736 HA 0.08 0.29 1.04 -0.75 4.63 5.29 1oy5C1 ASP 736 HB2 0.14 -0.01 0.06 -0.04 2.71 2.86 1oy5C1 ASP 736 HB3 0.08 0.01 0.15 -0.04 2.70 2.90 1oy5C1 PHE 737 H -0.06 0.20 -0.02 -0.55 8.34 7.90 1oy5C1 PHE 737 HA 0.03 0.17 0.75 -0.75 4.62 4.82 1oy5C1 PHE 737 HB2 0.02 0.00 0.09 -0.04 3.15 3.21 1oy5C1 PHE 737 HB3 0.02 0.05 -0.20 -0.04 3.06 2.88 1oy5C1 PHE 737 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 1oy5C1 PHE 737 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 1oy5C1 PHE 737 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1oy5C1 ILE 738 H 0.16 0.17 0.13 -0.55 8.25 8.16 1oy5C1 ILE 738 HA -0.08 0.24 1.16 -0.75 4.18 4.74 1oy5C1 ILE 738 HB 0.08 -0.05 0.10 -0.04 1.89 1.98 1oy5C1 ILE 738 HG12 0.11 0.06 -0.17 -0.04 1.49 1.45 1oy5C1 ILE 738 HG13 0.07 -0.08 -0.24 -0.04 1.21 0.92 1oy5C1 ILE 738 HG23 0.09 0.00 -0.17 -0.04 0.93 0.81 1oy5C1 ILE 738 HD13 0.07 0.00 -0.07 -0.04 0.88 0.85 1oy5C1 LEU 739 H -0.13 0.59 0.32 -0.55 8.37 8.61 1oy5C1 LEU 739 HA 0.03 0.12 0.83 -0.75 4.35 4.58 1oy5C1 LEU 739 HB2 -0.14 0.19 0.15 -0.04 1.64 1.79 1oy5C1 LEU 739 HB3 -0.04 -0.16 0.21 -0.04 1.64 1.61 1oy5C1 LEU 739 HG -0.20 0.00 -0.23 -0.04 1.64 1.18 1oy5C1 LEU 739 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1oy5C1 LEU 739 HD23 0.19 0.01 0.00 -0.04 0.89 1.05 1oy5C1 SER 740 H -0.01 0.11 0.17 -0.55 8.46 8.19 1oy5C1 SER 740 HA -0.00 0.22 0.81 -0.75 4.49 4.77 1oy5C1 SER 740 HB2 0.01 -0.01 0.19 -0.04 3.95 4.09 1oy5C1 SER 740 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1oy5C1 GLY 741 H -0.08 0.25 -0.06 -0.55 8.43 7.99 1oy5C1 GLY 741 HA2 -0.16 0.22 0.46 -0.51 4.01 4.03 1oy5C1 GLY 741 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.77 1oy5C1 GLY 742 H -0.12 0.47 0.15 -0.55 8.43 8.38 1oy5C1 GLY 742 HA2 -0.15 0.18 0.31 -0.51 4.01 3.84 1oy5C1 GLY 742 HA3 -0.14 0.15 0.38 -0.51 4.01 3.89 1oy5C1 GLU 743 H -0.04 0.11 -0.16 -0.55 8.60 7.96 1oy5C1 GLU 743 HA -0.05 0.10 0.31 -0.75 4.29 3.89 1oy5C1 GLU 743 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1oy5C1 GLU 743 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.90 1oy5C1 GLU 743 HG2 0.13 0.05 -0.00 -0.04 2.34 2.47 1oy5C1 GLU 743 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1oy5C1 ILE 744 H -0.07 0.15 -0.20 -0.55 8.25 7.58 1oy5C1 ILE 744 HA -0.13 0.07 0.29 -0.75 4.18 3.66 1oy5C1 ILE 744 HB -0.04 0.03 0.06 -0.04 1.89 1.89 1oy5C1 ILE 744 HG12 -0.07 0.05 0.01 -0.04 1.49 1.44 1oy5C1 ILE 744 HG13 -0.06 -0.10 0.00 -0.04 1.21 1.01 1oy5C1 ILE 744 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.78 1oy5C1 ILE 744 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 1oy5C1 VAL 745 H -0.08 0.15 -0.26 -0.55 8.24 7.50 1oy5C1 VAL 745 HA -0.06 0.04 0.42 -0.75 4.13 3.78 1oy5C1 VAL 745 HB -0.09 0.10 0.11 -0.04 2.12 2.20 1oy5C1 VAL 745 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1oy5C1 VAL 745 HG23 -0.09 0.05 0.03 -0.04 0.95 0.90 1oy5C1 ALA 746 H -0.09 0.51 -0.14 -0.55 8.40 8.13 1oy5C1 ALA 746 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1oy5C1 ALA 746 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 1oy5C1 LEU 747 H -0.18 0.51 -0.13 -0.55 8.37 8.02 1oy5C1 LEU 747 HA -0.29 0.03 0.38 -0.75 4.35 3.72 1oy5C1 LEU 747 HB2 -0.38 0.11 0.10 -0.04 1.64 1.43 1oy5C1 LEU 747 HB3 -0.96 -0.01 -0.04 -0.04 1.64 0.58 1oy5C1 LEU 747 HG -0.20 0.14 -0.04 -0.04 1.64 1.49 1oy5C1 LEU 747 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 1oy5C1 LEU 747 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.59 1oy5C1 ALA 748 H -0.18 0.62 -0.05 -0.55 8.40 8.25 1oy5C1 ALA 748 HA -0.11 0.00 0.42 -0.75 4.34 3.89 1oy5C1 ALA 748 HB3 -0.06 0.03 0.07 -0.04 1.41 1.40 1oy5C1 VAL 749 H -0.11 0.49 -0.41 -0.55 8.24 7.67 1oy5C1 VAL 749 HA -0.02 -0.03 0.35 -0.75 4.13 3.68 1oy5C1 VAL 749 HB -0.08 0.16 0.18 -0.04 2.12 2.34 1oy5C1 VAL 749 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 1oy5C1 VAL 749 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.90 1oy5C1 ILE 750 H -0.29 0.62 0.04 -0.55 8.25 8.07 1oy5C1 ILE 750 HA -0.74 0.03 0.30 -0.75 4.18 3.02 1oy5C1 ILE 750 HB -0.28 0.05 0.12 -0.04 1.89 1.74 1oy5C1 ILE 750 HG12 -1.59 -0.00 -0.03 -0.04 1.49 -0.18 1oy5C1 ILE 750 HG13 -0.53 0.20 0.06 -0.04 1.21 0.91 1oy5C1 ILE 750 HG23 -0.27 -0.01 -0.14 -0.04 0.93 0.48 1oy5C1 ILE 750 HD13 -0.26 -0.04 -0.16 -0.04 0.88 0.37 1oy5C1 ASP 751 H -0.11 0.65 -0.41 -0.55 8.40 7.98 1oy5C1 ASP 751 HA 0.06 -0.03 0.36 -0.75 4.63 4.26 1oy5C1 ASP 751 HB2 0.06 0.02 0.01 -0.04 2.71 2.75 1oy5C1 ASP 751 HB3 -0.02 0.06 0.14 -0.04 2.70 2.84 1oy5C1 ALA 752 H -0.02 0.69 0.02 -0.55 8.40 8.54 1oy5C1 ALA 752 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 1oy5C1 ALA 752 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1oy5C1 VAL 753 H 0.04 0.73 -0.13 -0.55 8.24 8.34 1oy5C1 VAL 753 HA 0.07 0.03 0.32 -0.75 4.13 3.79 1oy5C1 VAL 753 HB 0.26 0.02 -0.02 -0.04 2.12 2.34 1oy5C1 VAL 753 HG13 0.17 0.02 -0.23 -0.04 0.97 0.88 1oy5C1 VAL 753 HG23 0.15 0.02 -0.04 -0.04 0.95 1.04 1oy5C1 SER 754 H 0.07 0.47 -0.23 -0.55 8.46 8.23 1oy5C1 SER 754 HA 0.08 0.06 0.27 -0.75 4.49 4.15 1oy5C1 SER 754 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 1oy5C1 SER 754 HB3 0.04 -0.06 -0.07 -0.04 3.93 3.79 1oy5C1 ARG 755 H 0.03 0.45 -0.26 -0.55 8.46 8.12 1oy5C1 ARG 755 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1oy5C1 ARG 755 HB2 0.01 -0.07 0.10 -0.04 1.90 1.89 1oy5C1 ARG 755 HB3 0.02 -0.10 0.04 -0.04 1.80 1.72 1oy5C1 ARG 755 HG2 0.02 0.19 0.06 -0.04 1.67 1.89 1oy5C1 ARG 755 HG3 0.01 0.06 -0.19 -0.04 1.67 1.51 1oy5C1 ARG 755 HD2 0.01 -0.09 -0.05 -0.04 3.22 3.05 1oy5C1 ARG 755 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1oy5C1 VAL 756 H 0.03 0.46 -0.30 -0.55 8.24 7.88 1oy5C1 VAL 756 HA 0.01 0.16 0.91 -0.75 4.13 4.46 1oy5C1 VAL 756 HB 0.01 -0.06 0.15 -0.04 2.12 2.18 1oy5C1 VAL 756 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1oy5C1 VAL 756 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 1oy5C1 LEU 757 H 0.02 0.30 -0.34 -0.55 8.37 7.81 1oy5C1 LEU 757 HA 0.01 0.13 0.68 -0.75 4.35 4.42 1oy5C1 LEU 757 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1oy5C1 LEU 757 HB3 0.01 0.08 0.02 -0.04 1.64 1.72 1oy5C1 LEU 757 HG 0.04 0.13 -0.03 -0.04 1.64 1.74 1oy5C1 LEU 757 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1oy5C1 LEU 757 HD23 0.01 -0.01 0.07 -0.04 0.89 0.91 1oy5C1 PRO 758 HA 0.01 0.01 0.47 -0.51 4.44 4.42 1oy5C1 PRO 758 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 1oy5C1 PRO 758 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1oy5C1 PRO 758 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 1oy5C1 PRO 758 HG3 0.00 0.01 0.12 -0.04 2.03 2.12 1oy5C1 PRO 758 HD2 0.00 0.15 0.29 -0.04 3.68 4.08 1oy5C1 PRO 758 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 1oy5C1 GLY 759 H 0.01 0.16 0.09 -0.55 8.43 8.14 1oy5C1 GLY 759 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 1oy5C1 GLY 759 HA3 0.01 0.22 0.62 -0.51 4.01 4.35 1oy5C1 VAL 760 H 0.01 0.32 -0.23 -0.55 8.24 7.79 1oy5C1 VAL 760 HA 0.00 0.13 0.58 -0.75 4.13 4.09 1oy5C1 VAL 760 HB 0.01 0.06 0.18 -0.04 2.12 2.32 1oy5C1 VAL 760 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.69 1oy5C1 VAL 760 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1oy5C1 LEU 761 H 0.01 0.33 0.09 -0.55 8.37 8.25 1oy5C1 LEU 761 HA 0.00 0.02 0.84 -0.75 4.35 4.46 1oy5C1 LEU 761 HB2 0.01 0.21 0.19 -0.04 1.64 2.00 1oy5C1 LEU 761 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1oy5C1 LEU 761 HG 0.00 -0.05 0.05 -0.04 1.64 1.61 1oy5C1 LEU 761 HD13 0.00 0.09 0.06 -0.04 0.93 1.04 1oy5C1 LEU 761 HD23 0.00 -0.04 0.01 -0.04 0.89 0.83 1oy5C1 SER 762 H 0.00 0.30 0.09 -0.55 8.46 8.31 1oy5C1 SER 762 HA 0.01 0.03 0.34 -0.75 4.49 4.11 1oy5C1 SER 762 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 1oy5C1 SER 762 HB3 0.01 -0.23 0.16 -0.04 3.93 3.83 1oy5C1 GLU 763 H 0.01 -0.02 0.00 -0.55 8.60 8.05 1oy5C1 GLU 763 HA 0.02 0.61 1.02 -0.75 4.29 5.18 1oy5C1 GLU 763 HB2 0.02 -0.02 -0.04 -0.04 2.09 2.01 1oy5C1 GLU 763 HB3 0.03 -0.08 0.06 -0.04 1.99 1.95 1oy5C1 GLU 763 HG2 0.03 -0.08 0.08 -0.04 2.34 2.34 1oy5C1 GLU 763 HG3 0.03 -0.06 0.31 -0.04 2.34 2.59 1oy5C1 PRO 764 HA 0.01 0.05 0.24 -0.51 4.44 4.23 1oy5C1 PRO 764 HB2 0.00 0.11 -0.00 -0.04 2.28 2.35 1oy5C1 PRO 764 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1oy5C1 PRO 764 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 1oy5C1 PRO 764 HG3 -0.00 0.01 0.02 -0.04 2.03 2.01 1oy5C1 PRO 764 HD2 0.01 0.12 -0.33 -0.04 3.68 3.43 1oy5C1 PRO 764 HD3 0.01 -0.08 0.03 -0.04 3.65 3.57 1oy5C1 TYR 779 HA -0.13 -0.01 0.13 -0.75 4.56 3.79 1oy5C1 TYR 779 HB2 -0.20 -0.02 -0.09 -0.04 3.06 2.71 1oy5C1 TYR 779 HB3 -0.25 0.01 0.09 -0.04 2.98 2.80 1oy5C1 TYR 779 HD2 -0.44 0.17 -0.11 -0.04 7.15 6.73 1oy5C1 TYR 779 HE2 -0.98 -0.03 -0.03 -0.04 6.85 5.77 1oy5C1 PRO 780 HA -0.13 0.02 0.45 -0.51 4.44 4.26 1oy5C1 PRO 780 HB2 0.15 -0.03 -0.10 -0.04 2.28 2.26 1oy5C1 PRO 780 HB3 -0.07 0.01 0.05 -0.04 2.02 1.97 1oy5C1 PRO 780 HG2 0.08 -0.02 0.04 -0.04 2.03 2.08 1oy5C1 PRO 780 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1oy5C1 PRO 780 HD2 0.11 0.06 0.04 -0.04 3.68 3.85 1oy5C1 PRO 780 HD3 0.03 0.19 0.09 -0.04 3.65 3.92 1oy5C1 VAL 781 H -0.21 0.13 0.21 -0.55 8.24 7.82 1oy5C1 VAL 781 HA 0.07 0.18 0.86 -0.75 4.13 4.49 1oy5C1 VAL 781 HB -0.06 0.00 0.08 -0.04 2.12 2.10 1oy5C1 VAL 781 HG13 -0.24 0.04 -0.11 -0.04 0.97 0.62 1oy5C1 VAL 781 HG23 -0.15 -0.02 -0.05 -0.04 0.95 0.69 1oy5C1 TYR 782 H 0.17 0.26 0.19 -0.55 8.29 8.36 1oy5C1 TYR 782 HA -0.01 0.16 0.80 -0.75 4.56 4.76 1oy5C1 TYR 782 HB2 0.03 -0.02 -0.03 -0.04 3.06 3.00 1oy5C1 TYR 782 HB3 0.02 0.08 0.00 -0.04 2.98 3.03 1oy5C1 TYR 782 HD2 0.02 0.01 -0.20 -0.04 7.15 6.95 1oy5C1 TYR 782 HE2 0.02 -0.00 -0.14 -0.04 6.85 6.69 1oy5C1 THR 783 H 0.12 0.24 0.12 -0.55 8.28 8.21 1oy5C1 THR 783 HA 0.06 0.22 0.82 -0.75 4.39 4.74 1oy5C1 THR 783 HB 0.01 0.04 -0.26 -0.04 4.32 4.06 1oy5C1 THR 783 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 1oy5C1 ARG 784 H 0.02 0.10 0.08 -0.55 8.46 8.11 1oy5C1 ARG 784 HA 0.03 0.03 0.12 -0.75 4.34 3.76 1oy5C1 ARG 784 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 1oy5C1 ARG 784 HB3 0.01 0.03 0.07 -0.04 1.80 1.88 1oy5C1 ARG 784 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1oy5C1 ARG 784 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.52 1oy5C1 ARG 784 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1oy5C1 ARG 784 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1oy5C1 PRO 785 HA 0.04 -0.06 0.37 -0.51 4.44 4.28 1oy5C1 PRO 785 HB2 0.02 0.05 0.06 -0.04 2.28 2.36 1oy5C1 PRO 785 HB3 0.04 0.00 0.04 -0.04 2.02 2.05 1oy5C1 PRO 785 HG2 -0.10 0.03 0.00 -0.04 2.03 1.92 1oy5C1 PRO 785 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 1oy5C1 PRO 785 HD2 -0.00 0.14 -0.44 -0.04 3.68 3.33 1oy5C1 PRO 785 HD3 -0.01 0.01 0.03 -0.04 3.65 3.64 1oy5C1 ARG 786 H 0.04 -0.01 0.31 -0.55 8.46 8.25 1oy5C1 ARG 786 HA 0.04 0.11 0.51 -0.75 4.34 4.25 1oy5C1 ARG 786 HB2 0.03 0.06 0.17 -0.04 1.90 2.11 1oy5C1 ARG 786 HB3 0.03 -0.09 0.15 -0.04 1.80 1.85 1oy5C1 ARG 786 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 1oy5C1 ARG 786 HG3 0.01 0.02 0.03 -0.04 1.67 1.70 1oy5C1 ARG 786 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1oy5C1 ARG 786 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1oy5C1 GLU 787 H 0.07 0.11 -0.03 -0.55 8.60 8.19 1oy5C1 GLU 787 HA 0.07 0.36 0.75 -0.75 4.29 4.72 1oy5C1 GLU 787 HB2 0.03 0.05 -0.12 -0.04 2.09 2.01 1oy5C1 GLU 787 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 1oy5C1 GLU 787 HG2 0.02 -0.14 -0.41 -0.04 2.34 1.77 1oy5C1 GLU 787 HG3 0.03 0.11 -0.43 -0.04 2.34 2.01 1oy5C1 TYR 788 H 0.14 0.90 0.18 -0.55 8.29 8.96 1oy5C1 TYR 788 HA 0.01 0.09 0.91 -0.75 4.56 4.82 1oy5C1 TYR 788 HB2 0.02 0.02 -0.19 -0.04 3.06 2.87 1oy5C1 TYR 788 HB3 0.03 0.07 0.02 -0.04 2.98 3.06 1oy5C1 TYR 788 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1oy5C1 TYR 788 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1oy5C1 ARG 789 H -0.57 0.19 0.14 -0.55 8.46 7.67 1oy5C1 ARG 789 HA -0.29 0.04 0.34 -0.75 4.34 3.68 1oy5C1 ARG 789 HB2 -0.13 0.18 0.04 -0.04 1.90 1.96 1oy5C1 ARG 789 HB3 -0.14 0.02 0.24 -0.04 1.80 1.88 1oy5C1 ARG 789 HG2 -1.77 -0.07 -0.09 -0.04 1.67 -0.30 1oy5C1 ARG 789 HG3 -0.17 0.04 -0.03 -0.04 1.67 1.48 1oy5C1 ARG 789 HD2 -0.17 0.02 0.05 -0.04 3.22 3.08 1oy5C1 ARG 789 HD3 -0.36 -0.02 0.08 -0.04 3.22 2.87 1oy5C1 GLY 790 H -0.08 0.03 -0.45 -0.55 8.43 7.38 1oy5C1 GLY 790 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.64 1oy5C1 GLY 790 HA3 -0.03 0.12 0.40 -0.51 4.01 3.99 1oy5C1 MET 791 H 0.02 0.62 -0.56 -0.55 8.47 8.01 1oy5C1 MET 791 HA 0.04 0.08 0.72 -0.75 4.52 4.61 1oy5C1 MET 791 HB2 0.11 0.12 0.14 -0.04 2.15 2.49 1oy5C1 MET 791 HB3 0.10 0.00 -0.00 -0.04 2.03 2.09 1oy5C1 MET 791 HG2 0.05 -0.02 -0.00 -0.04 2.63 2.62 1oy5C1 MET 791 HG3 0.03 0.05 -0.09 -0.04 2.56 2.51 1oy5C1 MET 791 HE3 0.08 0.02 0.02 -0.04 2.10 2.19 1oy5C1 LYS 792 H 0.04 0.19 0.17 -0.55 8.42 8.26 1oy5C1 LYS 792 HA 0.04 0.24 1.12 -0.75 4.32 4.96 1oy5C1 LYS 792 HB2 0.00 -0.05 0.06 -0.04 1.87 1.85 1oy5C1 LYS 792 HB3 -0.00 0.09 0.01 -0.04 1.79 1.84 1oy5C1 LYS 792 HG2 0.02 -0.05 -0.25 -0.04 1.46 1.14 1oy5C1 LYS 792 HG3 0.02 0.12 -0.23 -0.04 1.46 1.32 1oy5C1 LYS 792 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1oy5C1 LYS 792 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 1oy5C1 LYS 792 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1oy5C1 LYS 792 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1oy5C1 VAL 793 H -0.00 0.64 0.27 -0.55 8.24 8.59 1oy5C1 VAL 793 HA -0.39 0.05 0.33 -0.75 4.13 3.37 1oy5C1 VAL 793 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 1oy5C1 VAL 793 HG13 -0.33 0.00 -0.17 -0.04 0.97 0.43 1oy5C1 VAL 793 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 1oy5C1 PRO 794 HA -0.10 0.03 0.55 -0.51 4.44 4.41 1oy5C1 PRO 794 HB2 -0.15 -0.12 0.17 -0.04 2.28 2.14 1oy5C1 PRO 794 HB3 -0.08 0.02 0.12 -0.04 2.02 2.03 1oy5C1 PRO 794 HG2 -0.31 0.07 0.06 -0.04 2.03 1.81 1oy5C1 PRO 794 HG3 -0.17 0.08 0.10 -0.04 2.03 1.99 1oy5C1 PRO 794 HD2 -1.28 0.09 0.14 -0.04 3.68 2.59 1oy5C1 PRO 794 HD3 -0.99 0.20 0.18 -0.04 3.65 3.00 1oy5C1 GLU 795 H -0.05 0.21 0.22 -0.55 8.60 8.43 1oy5C1 GLU 795 HA -0.02 0.10 0.31 -0.75 4.29 3.92 1oy5C1 GLU 795 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.97 1oy5C1 GLU 795 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1oy5C1 GLU 795 HG2 -0.01 0.02 0.03 -0.04 2.34 2.35 1oy5C1 GLU 795 HG3 -0.02 0.09 0.15 -0.04 2.34 2.52 1oy5C1 GLU 796 H -0.02 0.01 -0.54 -0.55 8.60 7.51 1oy5C1 GLU 796 HA 0.02 0.02 0.42 -0.75 4.29 4.01 1oy5C1 GLU 796 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 1oy5C1 GLU 796 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 1oy5C1 GLU 796 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 1oy5C1 GLU 796 HG3 0.00 -0.07 -0.00 -0.04 2.34 2.23 1oy5C1 LEU 797 H -0.02 0.19 -0.05 -0.55 8.37 7.94 1oy5C1 LEU 797 HA 0.03 0.00 0.27 -0.75 4.35 3.90 1oy5C1 LEU 797 HB2 -0.06 0.11 0.01 -0.04 1.64 1.66 1oy5C1 LEU 797 HB3 0.04 0.00 0.08 -0.04 1.64 1.72 1oy5C1 LEU 797 HG -0.01 -0.11 0.08 -0.04 1.64 1.56 1oy5C1 LEU 797 HD13 0.05 0.01 -0.02 -0.04 0.93 0.94 1oy5C1 LEU 797 HD23 0.12 -0.01 0.01 -0.04 0.89 0.97 1oy5C1 LEU 798 H 0.01 0.22 -0.91 -0.55 8.37 7.14 1oy5C1 LEU 798 HA 0.01 0.16 0.61 -0.75 4.35 4.38 1oy5C1 LEU 798 HB2 0.02 0.07 0.02 -0.04 1.64 1.70 1oy5C1 LEU 798 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 1oy5C1 LEU 798 HG -0.03 0.04 -0.31 -0.04 1.64 1.30 1oy5C1 LEU 798 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1oy5C1 LEU 798 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 1oy5C1 SER 799 H 0.05 0.35 0.12 -0.55 8.46 8.43 1oy5C1 SER 799 HA 0.06 0.10 0.72 -0.75 4.49 4.61 1oy5C1 SER 799 HB2 0.46 -0.16 0.12 -0.04 3.95 4.32 1oy5C1 SER 799 HB3 0.14 0.03 0.02 -0.04 3.93 4.08 1oy5C1 GLY 800 H -0.31 -0.08 0.14 -0.55 8.43 7.63 1oy5C1 GLY 800 HA2 -0.06 0.03 0.01 -0.51 4.01 3.48 1oy5C1 GLY 800 HA3 -0.11 0.39 0.77 -0.51 4.01 4.56 1oy5C1 HIS 801 H -0.36 0.10 0.20 -0.55 8.41 7.80 1oy5C1 HIS 801 HA -0.13 0.20 0.65 -0.75 4.63 4.60 1oy5C1 HIS 801 HB2 -0.28 -0.07 0.18 -0.04 3.26 3.05 1oy5C1 HIS 801 HB3 -0.10 0.08 0.06 -0.04 3.20 3.19 1oy5C1 HIS 801 HD2 -0.14 -0.05 0.07 -0.04 6.97 6.80 1oy5C1 HIS 801 HE1 -0.04 0.04 0.01 -0.04 7.75 7.72 1oy5C1 HIS 802 H -0.78 0.06 0.02 -0.55 8.41 7.16 1oy5C1 HIS 802 HA 0.02 0.19 0.60 -0.75 4.63 4.69 1oy5C1 HIS 802 HB2 0.02 0.07 0.20 -0.04 3.26 3.50 1oy5C1 HIS 802 HB3 0.03 0.06 0.10 -0.04 3.20 3.35 1oy5C1 HIS 802 HD2 0.02 0.09 -0.32 -0.04 6.97 6.71 1oy5C1 HIS 802 HE1 0.04 0.08 0.06 -0.04 7.75 7.89 1oy5C1 LYS 803 H -0.05 0.12 -1.49 -0.55 8.42 6.44 1oy5C1 LYS 803 HA 0.06 0.08 0.57 -0.75 4.32 4.27 1oy5C1 LYS 803 HB2 -0.03 -0.14 0.10 -0.04 1.87 1.76 1oy5C1 LYS 803 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 1oy5C1 LYS 803 HG2 0.12 0.03 0.03 -0.04 1.46 1.60 1oy5C1 LYS 803 HG3 0.29 -0.17 -0.50 -0.04 1.46 1.04 1oy5C1 LYS 803 HD2 0.06 0.33 -0.34 -0.04 1.69 1.71 1oy5C1 LYS 803 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 1oy5C1 LYS 803 HE2 0.06 0.34 0.17 -0.04 2.99 3.52 1oy5C1 LYS 803 HE3 0.07 -0.11 -0.01 -0.04 2.99 2.89 1oy5C1 LEU 804 H -0.06 0.16 -0.01 -0.55 8.37 7.90 1oy5C1 LEU 804 HA -0.10 0.11 0.44 -0.75 4.35 4.05 1oy5C1 LEU 804 HB2 -0.08 -0.08 0.14 -0.04 1.64 1.58 1oy5C1 LEU 804 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 1oy5C1 LEU 804 HG -0.10 0.01 0.32 -0.04 1.64 1.84 1oy5C1 LEU 804 HD13 -0.05 0.01 0.11 -0.04 0.93 0.96 1oy5C1 LEU 804 HD23 -0.13 0.00 0.08 -0.04 0.89 0.81 1oy5C1 ILE 805 H -0.04 0.01 -0.39 -0.55 8.25 7.28 1oy5C1 ILE 805 HA -0.09 0.21 0.69 -0.75 4.18 4.23 1oy5C1 ILE 805 HB -0.02 -0.03 -0.07 -0.04 1.89 1.74 1oy5C1 ILE 805 HG12 -0.16 0.07 -0.07 -0.04 1.49 1.30 1oy5C1 ILE 805 HG13 -0.10 -0.07 -0.08 -0.04 1.21 0.92 1oy5C1 ILE 805 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1oy5C1 ILE 805 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 1oy5C1 GLU 806 H 0.02 -0.05 -0.22 -0.55 8.60 7.80 1oy5C1 GLU 806 HA 0.05 0.11 0.60 -0.75 4.29 4.30 1oy5C1 GLU 806 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 1oy5C1 GLU 806 HB3 0.05 -0.02 0.23 -0.04 1.99 2.21 1oy5C1 GLU 806 HG2 0.04 -0.05 -0.19 -0.04 2.34 2.10 1oy5C1 GLU 806 HG3 0.04 -0.00 0.06 -0.04 2.34 2.39 1oy5C1 LEU 807 H 0.02 0.95 0.11 -0.55 8.37 8.90 1oy5C1 LEU 807 HA 0.03 -0.03 0.31 -0.75 4.35 3.90 1oy5C1 LEU 807 HB2 -0.01 0.11 -0.07 -0.04 1.64 1.63 1oy5C1 LEU 807 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 1oy5C1 LEU 807 HG 0.00 -0.11 -0.04 -0.04 1.64 1.45 1oy5C1 LEU 807 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 1oy5C1 LEU 807 HD23 0.03 0.06 -0.19 -0.04 0.89 0.76 1oy5C1 TRP 808 H 0.14 0.14 -0.89 -0.55 7.97 6.81 1oy5C1 TRP 808 HA -0.63 0.09 0.55 -0.75 4.62 3.87 1oy5C1 TRP 808 HB2 -0.22 0.04 0.11 -0.04 3.23 3.13 1oy5C1 TRP 808 HB3 -0.12 -0.03 0.05 -0.04 3.23 3.09 1oy5C1 TRP 808 HD1 -0.67 0.01 -0.08 -0.04 7.22 6.44 1oy5C1 TRP 808 HE1 -0.86 -0.01 -0.02 -0.04 10.20 9.27 1oy5C1 TRP 808 HE3 0.29 -0.02 0.03 -0.04 7.59 7.86 1oy5C1 TRP 808 HZ2 -0.31 0.01 -0.01 -0.04 7.44 7.09 1oy5C1 TRP 808 HZ3 0.24 -0.01 0.00 -0.04 7.13 7.32 1oy5C1 TRP 808 HH2 0.08 0.00 -0.01 -0.04 7.19 7.23 1oy5C1 LYS 809 H 0.08 0.71 -0.45 -0.55 8.42 8.20 1oy5C1 LYS 809 HA 0.15 0.05 0.63 -0.75 4.32 4.39 1oy5C1 LYS 809 HB2 0.06 0.04 0.26 -0.04 1.87 2.19 1oy5C1 LYS 809 HB3 0.07 -0.07 0.08 -0.04 1.79 1.82 1oy5C1 LYS 809 HG2 0.09 0.35 0.33 -0.04 1.46 2.19 1oy5C1 LYS 809 HG3 0.06 -0.12 0.13 -0.04 1.46 1.49 1oy5C1 LYS 809 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1oy5C1 LYS 809 HD3 0.08 -0.04 0.04 -0.04 1.68 1.71 1oy5C1 LYS 809 HE2 0.16 0.15 -0.11 -0.04 2.99 3.15 1oy5C1 LYS 809 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.99 1oy5C1 LEU 810 H 0.04 0.32 0.04 -0.55 8.37 8.23 1oy5C1 LEU 810 HA 0.03 -0.00 0.30 -0.75 4.35 3.92 1oy5C1 LEU 810 HB2 0.04 -0.08 0.10 -0.04 1.64 1.65 1oy5C1 LEU 810 HB3 0.07 0.14 0.11 -0.04 1.64 1.91 1oy5C1 LEU 810 HG 0.04 -0.04 -0.03 -0.04 1.64 1.57 1oy5C1 LEU 810 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1oy5C1 LEU 810 HD23 0.00 0.03 -0.35 -0.04 0.89 0.53 1oy5C1 TRP 811 H 0.08 0.42 -0.30 -0.55 7.97 7.63 1oy5C1 TRP 811 HA -0.89 0.06 0.29 -0.75 4.62 3.32 1oy5C1 TRP 811 HB2 -0.81 -0.05 0.03 -0.04 3.23 2.37 1oy5C1 TRP 811 HB3 -1.33 0.00 -0.06 -0.04 3.23 1.80 1oy5C1 TRP 811 HD1 -0.55 0.02 0.08 -0.04 7.22 6.73 1oy5C1 TRP 811 HE1 -0.28 -0.03 -0.03 -0.04 10.20 9.82 1oy5C1 TRP 811 HE3 -1.35 -0.00 -0.03 -0.04 7.59 6.16 1oy5C1 TRP 811 HZ2 -0.04 -0.02 -0.03 -0.04 7.44 7.31 1oy5C1 TRP 811 HZ3 -0.46 -0.02 -0.02 -0.04 7.13 6.58 1oy5C1 TRP 811 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.08 1oy5C1 HIS 812 H -0.08 0.40 -0.37 -0.55 8.41 7.81 1oy5C1 HIS 812 HA 0.02 0.10 0.82 -0.75 4.63 4.82 1oy5C1 HIS 812 HB2 0.08 0.04 0.23 -0.04 3.26 3.57 1oy5C1 HIS 812 HB3 0.07 -0.06 0.08 -0.04 3.20 3.25 1oy5C1 HIS 812 HD2 0.25 0.07 0.11 -0.04 6.97 7.35 1oy5C1 HIS 812 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.74 1oy5C1 ARG 813 H 0.12 0.65 0.20 -0.55 8.46 8.88 1oy5C1 ARG 813 HA 0.08 -0.03 0.31 -0.75 4.34 3.95 1oy5C1 ARG 813 HB2 0.07 0.18 -0.00 -0.04 1.90 2.10 1oy5C1 ARG 813 HB3 0.05 -0.02 -0.08 -0.04 1.80 1.71 1oy5C1 ARG 813 HG2 0.05 -0.01 0.12 -0.04 1.67 1.79 1oy5C1 ARG 813 HG3 0.06 -0.02 0.06 -0.04 1.67 1.73 1oy5C1 ARG 813 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1oy5C1 ARG 813 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1oy5C1 ILE 814 H 0.04 0.20 -0.93 -0.55 8.25 7.00 1oy5C1 ILE 814 HA 0.04 0.05 0.88 -0.75 4.18 4.39 1oy5C1 ILE 814 HB 0.03 0.16 -0.06 -0.04 1.89 1.99 1oy5C1 ILE 814 HG12 0.04 0.04 -0.12 -0.04 1.49 1.40 1oy5C1 ILE 814 HG13 0.04 -0.05 -0.38 -0.04 1.21 0.78 1oy5C1 ILE 814 HG23 0.04 -0.02 0.10 -0.04 0.93 1.01 1oy5C1 ILE 814 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1oy5C1 GLU 815 H 0.04 0.26 0.05 -0.55 8.60 8.40 1oy5C1 GLU 815 HA 0.06 0.13 0.55 -0.75 4.29 4.28 1oy5C1 GLU 815 HB2 -0.02 0.51 0.43 -0.04 2.09 2.97 1oy5C1 GLU 815 HB3 0.09 -0.16 0.35 -0.04 1.99 2.23 1oy5C1 GLU 815 HG2 0.05 -0.11 0.02 -0.04 2.34 2.25 1oy5C1 GLU 815 HG3 0.05 0.17 0.17 -0.04 2.34 2.69 1oy5C1 ASN 816 H 0.05 0.24 -0.16 -0.55 8.53 8.12 1oy5C1 ASN 816 HA 0.03 0.17 0.71 -0.75 4.76 4.92 1oy5C1 ASN 816 HB2 0.05 0.07 0.03 -0.04 2.88 2.99 1oy5C1 ASN 816 HB3 0.03 -0.02 -0.07 -0.04 2.79 2.69 1oy5C1 ASN 816 HD21 0.03 -0.01 -0.02 -0.04 7.03 7.00 1oy5C1 ASN 816 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.69 1oy5C1 THR 817 H 0.03 0.16 -0.20 -0.55 8.28 7.72 1oy5C1 THR 817 HA 0.01 0.05 0.36 -0.75 4.39 4.05 1oy5C1 THR 817 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1oy5C1 THR 817 HG23 0.03 -0.00 0.08 -0.04 1.22 1.28 1oy5C1 VAL 818 H 0.00 0.33 -0.18 -0.55 8.24 7.84 1oy5C1 VAL 818 HA -0.01 0.08 0.33 -0.75 4.13 3.78 1oy5C1 VAL 818 HB -0.04 -0.01 0.06 -0.04 2.12 2.10 1oy5C1 VAL 818 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 1oy5C1 VAL 818 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.80 1oy5C1 LYS 819 H -0.00 0.18 -0.77 -0.55 8.42 7.27 1oy5C1 LYS 819 HA -0.02 0.12 0.61 -0.75 4.32 4.28 1oy5C1 LYS 819 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 1oy5C1 LYS 819 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.73 1oy5C1 LYS 819 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.34 1oy5C1 LYS 819 HG3 0.00 0.52 0.28 -0.04 1.46 2.23 1oy5C1 LYS 819 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1oy5C1 LYS 819 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 1oy5C1 LYS 819 HE2 -0.01 0.14 0.05 -0.04 2.99 3.12 1oy5C1 LYS 819 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 1oy5C1 LYS 820 H 0.00 0.44 -0.04 -0.55 8.42 8.27 1oy5C1 LYS 820 HA 0.00 0.15 0.87 -0.75 4.32 4.59 1oy5C1 LYS 820 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1oy5C1 LYS 820 HB3 0.00 -0.06 0.20 -0.04 1.79 1.89 1oy5C1 LYS 820 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1oy5C1 LYS 820 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 1oy5C1 LYS 820 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1oy5C1 LYS 820 HD3 0.00 0.12 0.01 -0.04 1.68 1.78 1oy5C1 LYS 820 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 1oy5C1 LYS 820 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1oy5C1 ARG 821 H -0.01 0.17 -0.71 -0.55 8.46 7.36 1oy5C1 ARG 821 HA -0.01 0.12 0.85 -0.75 4.34 4.55 1oy5C1 ARG 821 HB2 -0.00 0.20 -0.06 -0.04 1.90 2.00 1oy5C1 ARG 821 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 1oy5C1 ARG 821 HG2 -0.01 -0.17 0.09 -0.04 1.67 1.55 1oy5C1 ARG 821 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 1oy5C1 ARG 821 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1oy5C1 ARG 821 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 1oy5C1 PRO 822 HA -0.02 0.14 0.66 -0.51 4.44 4.71 1oy5C1 PRO 822 HB2 -0.01 -0.04 -0.06 -0.04 2.28 2.13 1oy5C1 PRO 822 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 1oy5C1 PRO 822 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 1oy5C1 PRO 822 HG3 -0.02 0.07 0.05 -0.04 2.03 2.10 1oy5C1 PRO 822 HD2 -0.01 0.09 -0.51 -0.04 3.68 3.22 1oy5C1 PRO 822 HD3 -0.01 0.18 -0.43 -0.04 3.65 3.34 1oy5C1 ASP 823 H -0.01 0.11 -0.40 -0.55 8.40 7.55 1oy5C1 ASP 823 HA -0.02 0.13 0.32 -0.75 4.63 4.30 1oy5C1 ASP 823 HB2 -0.01 -0.12 0.20 -0.04 2.71 2.74 1oy5C1 ASP 823 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 1oy5C1 LEU 824 H -0.01 0.21 0.03 -0.55 8.37 8.05 1oy5C1 LEU 824 HA -0.01 0.08 0.37 -0.75 4.35 4.04 1oy5C1 LEU 824 HB2 -0.01 -2.33 0.43 -0.04 1.64 -0.31 1oy5C1 LEU 824 HB3 -0.01 0.09 0.08 -0.04 1.64 1.77 1oy5C1 LEU 824 HG -0.01 0.62 -0.63 -0.04 1.64 1.57 1oy5C1 LEU 824 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1oy5C1 LEU 824 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1oy5C1 ILE 825 H -0.00 0.09 0.23 -0.55 8.25 8.01 1oy5C1 ILE 825 HA -0.00 0.15 0.73 -0.75 4.18 4.31 1oy5C1 ILE 825 HB -0.00 0.02 0.10 -0.04 1.89 1.97 1oy5C1 ILE 825 HG12 -0.00 0.07 -0.10 -0.04 1.49 1.42 1oy5C1 ILE 825 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.09 1oy5C1 ILE 825 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.72 1oy5C1 ILE 825 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1oy5C1 PRO 826 HA -0.00 0.08 0.46 -0.51 4.44 4.47 1oy5C1 PRO 826 HB2 -0.01 -0.01 0.15 -0.04 2.28 2.37 1oy5C1 PRO 826 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1oy5C1 PRO 826 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 1oy5C1 PRO 826 HG3 -0.01 0.06 0.11 -0.04 2.03 2.16 1oy5C1 PRO 826 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1oy5C1 PRO 826 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1oy5C1 LYS 827 H -0.00 0.22 -0.05 -0.55 8.42 8.04 1oy5C1 LYS 827 HA -0.00 0.17 0.68 -0.75 4.32 4.42 1oy5C1 LYS 827 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 1oy5C1 LYS 827 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1oy5C1 LYS 827 HG2 -0.00 0.03 -0.32 -0.04 1.46 1.13 1oy5C1 LYS 827 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.40 1oy5C1 LYS 827 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1oy5C1 LYS 827 HD3 -0.01 -0.09 0.03 -0.04 1.68 1.57 1oy5C1 LYS 827 HE2 -0.01 0.09 -0.05 -0.04 2.99 2.98 1oy5C1 LYS 827 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1oy5C1 ASP 828 H -0.00 0.27 -0.48 -0.55 8.40 7.64 1oy5C1 ASP 828 HA 0.00 0.05 0.52 -0.75 4.63 4.44 1oy5C1 ASP 828 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.70 1oy5C1 ASP 828 HB3 -0.00 0.13 0.15 -0.04 2.70 2.94 1oy5C1 LEU 829 H 0.00 0.34 -0.25 -0.55 8.37 7.92 1oy5C1 LEU 829 HA 0.00 0.11 0.55 -0.75 4.35 4.26 1oy5C1 LEU 829 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 1oy5C1 LEU 829 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1oy5C1 LEU 829 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1oy5C1 LEU 829 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 1oy5C1 LEU 829 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1oy5C1 THR 830 H 0.00 0.11 -0.42 -0.55 8.28 7.42 1oy5C1 THR 830 HA 0.00 0.24 0.80 -0.75 4.39 4.68 1oy5C1 THR 830 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1oy5C1 THR 830 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1oy5C1 GLU 831 H 0.00 0.29 -0.03 -0.55 8.60 8.31 1oy5C1 GLU 831 HA 0.00 0.13 0.45 -0.75 4.29 4.13 1oy5C1 GLU 831 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 1oy5C1 GLU 831 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1oy5C1 GLU 831 HG2 0.00 0.08 0.32 -0.04 2.34 2.70 1oy5C1 GLU 831 HG3 0.00 -0.00 0.10 -0.04 2.34 2.39 1oy5C1 LEU 832 H 0.00 0.33 0.03 -0.55 8.37 8.19 1oy5C1 LEU 832 HA 0.00 0.01 0.36 -0.75 4.35 3.97 1oy5C1 LEU 832 HB2 0.00 -0.03 0.18 -0.04 1.64 1.76 1oy5C1 LEU 832 HB3 0.00 0.23 0.18 -0.04 1.64 2.01 1oy5C1 LEU 832 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 1oy5C1 LEU 832 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1oy5C1 LEU 832 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.69 1oy5C1 GLU 833 H 0.00 0.04 -1.07 -0.55 8.60 7.03 1oy5C1 GLU 833 HA 0.00 0.05 0.39 -0.75 4.29 3.98 1oy5C1 GLU 833 HB2 0.00 0.39 0.10 -0.04 2.09 2.54 1oy5C1 GLU 833 HB3 0.00 -0.07 0.19 -0.04 1.99 2.07 1oy5C1 GLU 833 HG2 0.00 -0.00 0.10 -0.04 2.34 2.39 1oy5C1 GLU 833 HG3 0.00 -0.06 -0.00 -0.04 2.34 2.24 1oy5C1 LYS 834 H 0.00 0.15 0.04 -0.55 8.42 8.05 1oy5C1 LYS 834 HA 0.00 -0.03 0.32 -0.75 4.32 3.86 1oy5C1 LYS 834 HB2 0.00 0.36 0.32 -0.04 1.87 2.52 1oy5C1 LYS 834 HB3 0.00 0.08 -0.19 -0.04 1.79 1.64 1oy5C1 LYS 834 HG2 0.00 -0.08 0.07 -0.04 1.46 1.42 1oy5C1 LYS 834 HG3 0.00 -0.05 0.14 -0.04 1.46 1.51 1oy5C1 LYS 834 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1oy5C1 LYS 834 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1oy5C1 LYS 834 HE2 0.00 -0.03 0.01 -0.04 2.99 2.92 1oy5C1 LYS 834 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1oy5C1 ASP 835 H 0.00 0.21 -0.01 -0.55 8.40 8.06 1oy5C1 ASP 835 HA 0.00 0.06 0.16 -0.75 4.63 4.10 1oy5C1 ASP 835 HB2 0.00 0.03 0.15 -0.04 2.71 2.86 1oy5C1 ASP 835 HB3 0.00 -0.04 0.10 -0.04 2.70 2.73