============================================================================= 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. HIS 5 0.900 35.250 24.168 11.986 -99.200 -91.000 TRP 6 1.040 38.329 23.466 4.543 -99.200 -91.000 TRP6 6 1.020 38.002 23.236 2.206 -99.200 -91.000 PHE 9 1.000 41.271 8.821 1.675 -99.200 -91.000 TYR 14 0.840 38.345 14.636 0.294 -99.200 -91.000 TYR 15 0.840 33.029 23.373 4.394 -99.200 -91.000 PHE 16 1.000 32.694 15.337 4.107 -99.200 -91.000 PHE 23 1.000 26.390 20.873 -9.580 -99.200 -91.000 PHE 29 1.000 31.060 27.455 0.760 -99.200 -91.000 HIS 36 0.900 37.890 19.776 -7.313 -99.200 -91.000 PHE 39 1.000 36.563 17.012 -9.791 -99.200 -91.000 TRP 48 1.040 38.604 9.436 4.633 -99.200 -91.000 TRP6 48 1.020 38.113 11.658 3.965 -99.200 -91.000 HIS 59 0.900 27.127 16.592 2.489 -99.200 -91.000 TRP 60 1.040 24.141 20.176 -4.726 -99.200 -91.000 TRP6 60 1.020 22.564 19.288 -6.249 -99.200 -91.000 TRP 72 1.040 25.471 11.756 -16.155 -99.200 -91.000 TRP6 72 1.020 24.604 13.113 -14.428 -99.200 -91.000 TRP 74 1.040 34.730 12.441 -11.769 -99.200 -91.000 TRP6 74 1.020 33.211 12.463 -9.959 -99.200 -91.000 TYR 82 0.840 34.374 3.900 -7.361 -99.200 -91.000 TRP 85 1.040 26.505 6.572 -11.893 -99.200 -91.000 TRP6 85 1.020 25.621 8.746 -11.604 -99.200 -91.000 TRP 93 1.040 14.880 2.680 -12.700 -99.200 -91.000 TRP6 93 1.020 16.006 0.802 -11.809 -99.200 -91.000 HIS 95 0.900 11.360 4.402 -18.516 -99.200 -91.000 HIS 97 0.900 19.568 12.541 -16.863 -99.200 -91.000 TYR 108 0.840 23.732 7.913 6.165 -99.200 -91.000 TRP 112 1.040 28.656 8.431 -6.543 -99.200 -91.000 TRP6 112 1.020 30.223 8.061 -8.277 -99.200 -91.000 PHE 115 1.000 20.415 13.931 -5.457 -99.200 -91.000 PHE 123 1.000 28.443 23.272 -0.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ox8B1 SER 606 HA -0.01 -0.03 0.08 -0.75 4.49 3.78 2ox8B1 SER 606 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.82 2ox8B1 SER 606 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 2ox8B1 CYS 607 H 0.04 0.16 0.03 -0.55 8.50 8.18 2ox8B1 CYS 607 HA -0.06 0.16 0.72 -0.75 4.58 4.64 2ox8B1 CYS 607 HB2 0.15 -0.02 -0.06 -0.04 2.97 3.01 2ox8B1 CYS 607 HB3 0.20 0.03 -0.10 -0.04 2.97 3.06 2ox8B1 PRO 608 HA -0.03 0.08 0.41 -0.51 4.44 4.38 2ox8B1 PRO 608 HB2 -0.28 0.02 -0.08 -0.04 2.28 1.89 2ox8B1 PRO 608 HB3 -0.14 0.02 0.07 -0.04 2.02 1.92 2ox8B1 PRO 608 HG2 -0.72 0.05 0.02 -0.04 2.03 1.33 2ox8B1 PRO 608 HG3 -0.28 0.06 0.02 -0.04 2.03 1.79 2ox8B1 PRO 608 HD2 -0.50 0.03 0.09 -0.04 3.68 3.26 2ox8B1 PRO 608 HD3 -0.27 0.18 0.20 -0.04 3.65 3.71 2ox8B1 PRO 609 HA 0.13 0.03 0.48 -0.51 4.44 4.57 2ox8B1 PRO 609 HB2 -0.22 0.02 0.01 -0.04 2.28 2.04 2ox8B1 PRO 609 HB3 -0.03 0.02 0.12 -0.04 2.02 2.10 2ox8B1 PRO 609 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 2ox8B1 PRO 609 HG3 -0.03 0.02 0.08 -0.04 2.03 2.07 2ox8B1 PRO 609 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2ox8B1 PRO 609 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2ox8B1 HIS 610 H 0.30 0.14 0.20 -0.55 8.41 8.50 2ox8B1 HIS 610 HA 0.14 -0.02 0.34 -0.75 4.63 4.34 2ox8B1 HIS 610 HB2 0.26 0.38 0.21 -0.04 3.26 4.07 2ox8B1 HIS 610 HB3 0.19 -0.06 0.18 -0.04 3.20 3.47 2ox8B1 HIS 610 HD2 0.09 0.00 0.02 -0.04 6.97 7.04 2ox8B1 HIS 610 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 2ox8B1 TRP 611 H 0.54 0.44 -0.21 -0.55 7.97 8.20 2ox8B1 TRP 611 HA 0.34 0.16 0.83 -0.75 4.62 5.20 2ox8B1 TRP 611 HB2 0.15 0.18 -0.04 -0.04 3.23 3.48 2ox8B1 TRP 611 HB3 0.20 -0.09 -0.09 -0.04 3.23 3.21 2ox8B1 TRP 611 HD1 0.15 0.19 -0.45 -0.04 7.22 7.06 2ox8B1 TRP 611 HE1 -0.07 -0.02 -0.13 -0.04 10.20 9.95 2ox8B1 TRP 611 HE3 0.13 -0.08 -0.63 -0.04 7.59 6.96 2ox8B1 TRP 611 HZ2 -0.15 -0.01 -0.09 -0.04 7.44 7.14 2ox8B1 TRP 611 HZ3 -0.03 -0.02 -0.39 -0.04 7.13 6.65 2ox8B1 TRP 611 HH2 -0.03 -0.03 -0.17 -0.04 7.19 6.92 2ox8B1 LYS 612 H 0.51 0.73 0.39 -0.55 8.42 9.49 2ox8B1 LYS 612 HA 0.33 0.21 1.07 -0.75 4.32 5.18 2ox8B1 LYS 612 HB2 0.56 -0.04 0.07 -0.04 1.87 2.43 2ox8B1 LYS 612 HB3 0.45 0.02 0.07 -0.04 1.79 2.29 2ox8B1 LYS 612 HG2 0.11 0.01 -0.09 -0.04 1.46 1.45 2ox8B1 LYS 612 HG3 0.17 0.00 -0.22 -0.04 1.46 1.38 2ox8B1 LYS 612 HD2 -0.37 -0.03 -0.01 -0.04 1.69 1.24 2ox8B1 LYS 612 HD3 -0.29 0.00 0.01 -0.04 1.68 1.36 2ox8B1 LYS 612 HE2 -0.22 -0.02 0.02 -0.04 2.99 2.73 2ox8B1 LYS 612 HE3 -0.61 0.07 0.05 -0.04 2.99 2.46 2ox8B1 ASN 613 H 0.33 0.14 0.19 -0.55 8.53 8.64 2ox8B1 ASN 613 HA 0.23 0.43 1.12 -0.75 4.76 5.78 2ox8B1 ASN 613 HB2 0.14 0.02 -0.01 -0.04 2.88 2.99 2ox8B1 ASN 613 HB3 0.13 -0.04 0.08 -0.04 2.79 2.92 2ox8B1 ASN 613 HD21 -0.01 0.01 -0.22 -0.04 7.03 6.76 2ox8B1 ASN 613 HD22 0.08 0.34 0.01 -0.04 7.74 8.13 2ox8B1 PHE 614 H -0.01 0.48 0.09 -0.55 8.34 8.34 2ox8B1 PHE 614 HA -0.58 0.05 0.48 -0.75 4.62 3.82 2ox8B1 PHE 614 HB2 -3.22 0.17 -0.16 -0.04 3.15 -0.10 2ox8B1 PHE 614 HB3 -1.16 -0.04 -0.03 -0.04 3.06 1.79 2ox8B1 PHE 614 HD2 -0.79 0.04 -0.03 -0.04 7.28 6.45 2ox8B1 PHE 614 HE2 -0.13 -0.05 -0.08 -0.04 7.38 7.08 2ox8B1 PHE 614 HZ -0.07 -0.08 -0.21 -0.04 7.32 6.92 2ox8B1 THR 615 H -0.68 0.17 0.09 -0.55 8.28 7.31 2ox8B1 THR 615 HA -0.39 0.05 0.36 -0.75 4.39 3.66 2ox8B1 THR 615 HB -0.33 0.19 -0.08 -0.04 4.32 4.06 2ox8B1 THR 615 HG23 -0.14 -0.10 0.12 -0.04 1.22 1.05 2ox8B1 ASP 616 H -0.11 0.12 0.25 -0.55 8.40 8.12 2ox8B1 ASP 616 HA -0.07 0.26 0.89 -0.75 4.63 4.96 2ox8B1 ASP 616 HB2 -0.05 0.04 0.19 -0.04 2.71 2.85 2ox8B1 ASP 616 HB3 -0.07 -0.01 -0.06 -0.04 2.70 2.51 2ox8B1 LYS 617 H -0.00 0.46 0.03 -0.55 8.42 8.35 2ox8B1 LYS 617 HA -0.04 0.25 1.21 -0.75 4.32 4.98 2ox8B1 LYS 617 HB2 0.18 0.04 0.02 -0.04 1.87 2.07 2ox8B1 LYS 617 HB3 -0.26 0.01 -0.01 -0.04 1.79 1.49 2ox8B1 LYS 617 HG2 -0.05 0.02 -0.15 -0.04 1.46 1.24 2ox8B1 LYS 617 HG3 -0.00 -0.23 -0.12 -0.04 1.46 1.08 2ox8B1 LYS 617 HD2 0.22 0.02 -0.03 -0.04 1.69 1.86 2ox8B1 LYS 617 HD3 -0.10 0.01 -0.07 -0.04 1.68 1.48 2ox8B1 LYS 617 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.92 2ox8B1 LYS 617 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2ox8B1 CYS 618 H -0.03 0.55 0.36 -0.55 8.50 8.83 2ox8B1 CYS 618 HA 0.36 0.39 0.94 -0.75 4.58 5.52 2ox8B1 CYS 618 HB2 0.02 -0.01 0.08 -0.04 2.97 3.02 2ox8B1 CYS 618 HB3 0.38 -0.00 -0.04 -0.04 2.97 3.27 2ox8B1 TYR 619 H 0.73 0.57 0.34 -0.55 8.29 9.37 2ox8B1 TYR 619 HA 0.24 0.34 1.16 -0.75 4.56 5.55 2ox8B1 TYR 619 HB2 0.63 -0.05 0.06 -0.04 3.06 3.66 2ox8B1 TYR 619 HB3 0.08 0.02 -0.02 -0.04 2.98 3.02 2ox8B1 TYR 619 HD2 0.18 0.11 -0.19 -0.04 7.15 7.21 2ox8B1 TYR 619 HE2 0.05 0.03 -0.11 -0.04 6.85 6.78 2ox8B1 TYR 620 H -0.14 0.66 0.30 -0.55 8.29 8.56 2ox8B1 TYR 620 HA -0.43 0.27 1.09 -0.75 4.56 4.74 2ox8B1 TYR 620 HB2 -3.19 0.07 -0.09 -0.04 3.06 -0.19 2ox8B1 TYR 620 HB3 -0.99 -0.14 0.13 -0.04 2.98 1.93 2ox8B1 TYR 620 HD2 -0.54 0.03 -0.10 -0.04 7.15 6.50 2ox8B1 TYR 620 HE2 -0.22 -0.03 -0.06 -0.04 6.85 6.50 2ox8B1 PHE 621 H -0.34 0.31 0.13 -0.55 8.34 7.89 2ox8B1 PHE 621 HA -0.43 0.14 0.92 -0.75 4.62 4.50 2ox8B1 PHE 621 HB2 -0.38 0.01 0.22 -0.04 3.15 2.96 2ox8B1 PHE 621 HB3 -0.37 0.05 0.06 -0.04 3.06 2.77 2ox8B1 PHE 621 HD2 -0.41 0.01 -0.12 -0.04 7.28 6.71 2ox8B1 PHE 621 HE2 -0.20 0.01 -0.13 -0.04 7.38 7.02 2ox8B1 PHE 621 HZ -0.38 -0.03 -0.06 -0.04 7.32 6.80 2ox8B1 SER 622 H -0.68 0.48 0.25 -0.55 8.46 7.97 2ox8B1 SER 622 HA -0.72 -0.02 0.27 -0.75 4.49 3.26 2ox8B1 SER 622 HB2 -1.04 -0.06 0.10 -0.04 3.95 2.90 2ox8B1 SER 622 HB3 -1.85 0.05 0.14 -0.04 3.93 2.23 2ox8B1 VAL 623 H -0.18 -0.01 0.21 -0.55 8.24 7.72 2ox8B1 VAL 623 HA -0.14 0.20 0.83 -0.75 4.13 4.27 2ox8B1 VAL 623 HB -0.03 -0.07 0.15 -0.04 2.12 2.13 2ox8B1 VAL 623 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 2ox8B1 VAL 623 HG23 -0.09 0.02 0.02 -0.04 0.95 0.87 2ox8B1 GLU 624 H -0.11 -0.04 0.12 -0.55 8.60 8.03 2ox8B1 GLU 624 HA -0.05 0.19 0.66 -0.75 4.29 4.34 2ox8B1 GLU 624 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 2ox8B1 GLU 624 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2ox8B1 GLU 624 HG2 0.02 0.10 0.16 -0.04 2.34 2.58 2ox8B1 GLU 624 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 2ox8B1 LYS 625 H -0.00 0.13 0.13 -0.55 8.42 8.12 2ox8B1 LYS 625 HA 0.04 0.35 0.59 -0.75 4.32 4.55 2ox8B1 LYS 625 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.78 2ox8B1 LYS 625 HB3 -0.02 -0.04 -0.24 -0.04 1.79 1.45 2ox8B1 LYS 625 HG2 -0.13 -0.02 -0.34 -0.04 1.46 0.92 2ox8B1 LYS 625 HG3 -0.08 0.02 -0.23 -0.04 1.46 1.13 2ox8B1 LYS 625 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.53 2ox8B1 LYS 625 HD3 -0.06 0.02 -0.13 -0.04 1.68 1.47 2ox8B1 LYS 625 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.84 2ox8B1 LYS 625 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2ox8B1 GLU 626 H 0.22 0.64 0.31 -0.55 8.60 9.23 2ox8B1 GLU 626 HA 0.10 0.13 0.65 -0.75 4.29 4.42 2ox8B1 GLU 626 HB2 -0.01 -0.00 -0.16 -0.04 2.09 1.88 2ox8B1 GLU 626 HB3 0.00 -0.13 0.02 -0.04 1.99 1.84 2ox8B1 GLU 626 HG2 0.15 -0.04 -1.01 -0.04 2.34 1.39 2ox8B1 GLU 626 HG3 0.00 0.00 -0.28 -0.04 2.34 2.02 2ox8B1 ILE 627 H 0.09 0.12 0.14 -0.55 8.25 8.05 2ox8B1 ILE 627 HA 0.33 0.47 0.51 -0.75 4.18 4.73 2ox8B1 ILE 627 HB 0.05 -0.04 0.15 -0.04 1.89 2.01 2ox8B1 ILE 627 HG12 0.15 0.20 -0.11 -0.04 1.49 1.70 2ox8B1 ILE 627 HG13 0.11 -0.01 -0.06 -0.04 1.21 1.21 2ox8B1 ILE 627 HG23 0.05 -0.16 0.06 -0.04 0.93 0.84 2ox8B1 ILE 627 HD13 0.06 0.01 0.06 -0.04 0.88 0.97 2ox8B1 PHE 628 H -0.05 0.14 0.25 -0.55 8.34 8.13 2ox8B1 PHE 628 HA -1.43 0.15 0.32 -0.75 4.62 2.90 2ox8B1 PHE 628 HB2 -1.43 0.08 0.23 -0.04 3.15 1.99 2ox8B1 PHE 628 HB3 -0.50 -0.10 0.21 -0.04 3.06 2.63 2ox8B1 PHE 628 HD2 -1.06 0.01 -0.04 -0.04 7.28 6.15 2ox8B1 PHE 628 HE2 -0.07 0.16 0.05 -0.04 7.38 7.48 2ox8B1 PHE 628 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 2ox8B1 GLU 629 H -0.05 0.06 -0.11 -0.55 8.60 7.95 2ox8B1 GLU 629 HA -0.16 0.09 0.40 -0.75 4.29 3.86 2ox8B1 GLU 629 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 2ox8B1 GLU 629 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.94 2ox8B1 GLU 629 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.31 2ox8B1 GLU 629 HG3 -0.04 0.03 -0.22 -0.04 2.34 2.06 2ox8B1 ASP 630 H -0.11 0.13 -0.30 -0.55 8.40 7.57 2ox8B1 ASP 630 HA -0.06 0.08 0.41 -0.75 4.63 4.31 2ox8B1 ASP 630 HB2 -0.04 0.11 0.18 -0.04 2.71 2.91 2ox8B1 ASP 630 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.64 2ox8B1 ALA 631 H -0.34 0.60 -0.19 -0.55 8.40 7.92 2ox8B1 ALA 631 HA -0.86 0.04 0.40 -0.75 4.34 3.16 2ox8B1 ALA 631 HB3 -0.66 0.04 -0.03 -0.04 1.41 0.72 2ox8B1 LYS 632 H -0.55 0.66 0.01 -0.55 8.42 7.99 2ox8B1 LYS 632 HA -0.28 -0.06 0.35 -0.75 4.32 3.58 2ox8B1 LYS 632 HB2 -0.58 0.00 0.09 -0.04 1.87 1.34 2ox8B1 LYS 632 HB3 -0.22 0.12 0.15 -0.04 1.79 1.80 2ox8B1 LYS 632 HG2 -0.07 0.04 -0.10 -0.04 1.46 1.29 2ox8B1 LYS 632 HG3 -0.09 -0.05 0.06 -0.04 1.46 1.34 2ox8B1 LYS 632 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 2ox8B1 LYS 632 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.61 2ox8B1 LYS 632 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2ox8B1 LYS 632 HE3 0.07 0.00 0.01 -0.04 2.99 3.03 2ox8B1 LEU 633 H -0.15 0.41 -0.39 -0.55 8.37 7.69 2ox8B1 LEU 633 HA -0.05 0.04 0.47 -0.75 4.35 4.06 2ox8B1 LEU 633 HB2 -0.04 0.10 0.13 -0.04 1.64 1.79 2ox8B1 LEU 633 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.55 2ox8B1 LEU 633 HG -0.06 0.02 0.05 -0.04 1.64 1.61 2ox8B1 LEU 633 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2ox8B1 LEU 633 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2ox8B1 PHE 634 H -0.01 0.43 -0.12 -0.55 8.34 8.10 2ox8B1 PHE 634 HA -0.03 0.03 0.43 -0.75 4.62 4.29 2ox8B1 PHE 634 HB2 -0.13 0.05 0.11 -0.04 3.15 3.14 2ox8B1 PHE 634 HB3 -0.31 0.04 0.16 -0.04 3.06 2.91 2ox8B1 PHE 634 HD2 0.20 -0.00 -0.16 -0.04 7.28 7.27 2ox8B1 PHE 634 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.21 2ox8B1 PHE 634 HZ -0.10 0.01 -0.06 -0.04 7.32 7.13 2ox8B1 CYS 635 H 0.09 0.49 -0.16 -0.55 8.50 8.37 2ox8B1 CYS 635 HA 0.14 0.04 0.27 -0.75 4.58 4.28 2ox8B1 CYS 635 HB2 0.03 0.10 -0.11 -0.04 2.97 2.95 2ox8B1 CYS 635 HB3 0.08 -0.08 -0.48 -0.04 2.97 2.45 2ox8B1 GLU 636 H -0.02 0.33 -0.23 -0.55 8.60 8.13 2ox8B1 GLU 636 HA -0.00 0.29 0.56 -0.75 4.29 4.39 2ox8B1 GLU 636 HB2 -0.02 0.09 0.23 -0.04 2.09 2.34 2ox8B1 GLU 636 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2ox8B1 GLU 636 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2ox8B1 GLU 636 HG3 0.03 0.13 0.14 -0.04 2.34 2.60 2ox8B1 ASP 637 H -0.09 0.41 -0.38 -0.55 8.40 7.79 2ox8B1 ASP 637 HA -0.07 0.06 0.52 -0.75 4.63 4.39 2ox8B1 ASP 637 HB2 -0.21 0.11 0.07 -0.04 2.71 2.65 2ox8B1 ASP 637 HB3 -0.10 -0.07 0.12 -0.04 2.70 2.60 2ox8B1 LYS 638 H -0.08 0.35 -0.45 -0.55 8.42 7.69 2ox8B1 LYS 638 HA -0.09 0.14 0.70 -0.75 4.32 4.32 2ox8B1 LYS 638 HB2 0.19 -0.00 -0.02 -0.04 1.87 2.00 2ox8B1 LYS 638 HB3 0.09 -0.02 0.08 -0.04 1.79 1.90 2ox8B1 LYS 638 HG2 -0.21 0.14 0.01 -0.04 1.46 1.36 2ox8B1 LYS 638 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.29 2ox8B1 LYS 638 HD2 -0.16 -0.02 -0.10 -0.04 1.69 1.36 2ox8B1 LYS 638 HD3 -0.20 -0.03 -0.66 -0.04 1.68 0.75 2ox8B1 LYS 638 HE2 -1.03 0.40 0.02 -0.04 2.99 2.35 2ox8B1 LYS 638 HE3 -1.07 -0.09 -0.07 -0.04 2.99 1.71 2ox8B1 SER 639 H -0.06 0.30 -0.61 -0.55 8.46 7.55 2ox8B1 SER 639 HA -0.04 0.06 0.32 -0.75 4.49 4.07 2ox8B1 SER 639 HB2 -0.12 0.20 -0.08 -0.04 3.95 3.90 2ox8B1 SER 639 HB3 -0.08 -0.07 0.24 -0.04 3.93 3.98 2ox8B1 SER 640 H -0.01 0.51 -0.04 -0.55 8.46 8.37 2ox8B1 SER 640 HA -0.14 0.15 0.86 -0.75 4.49 4.60 2ox8B1 SER 640 HB2 -0.03 0.08 0.04 -0.04 3.95 4.00 2ox8B1 SER 640 HB3 0.03 0.07 -0.33 -0.04 3.93 3.66 2ox8B1 HIS 641 H -0.58 0.61 0.35 -0.55 8.41 8.24 2ox8B1 HIS 641 HA -0.04 0.12 0.70 -0.75 4.63 4.65 2ox8B1 HIS 641 HB2 -0.12 -0.04 0.08 -0.04 3.26 3.14 2ox8B1 HIS 641 HB3 -0.06 0.08 -0.11 -0.04 3.20 3.07 2ox8B1 HIS 641 HD2 -0.10 0.05 -0.09 -0.04 6.97 6.79 2ox8B1 HIS 641 HE1 -0.86 -0.16 -0.05 -0.04 7.75 6.63 2ox8B1 LEU 642 H 0.05 0.10 0.12 -0.55 8.37 8.09 2ox8B1 LEU 642 HA 0.07 0.27 0.54 -0.75 4.35 4.48 2ox8B1 LEU 642 HB2 0.09 -0.07 0.02 -0.04 1.64 1.64 2ox8B1 LEU 642 HB3 0.15 -0.03 -0.31 -0.04 1.64 1.41 2ox8B1 LEU 642 HG -0.13 0.00 -0.14 -0.04 1.64 1.33 2ox8B1 LEU 642 HD13 -0.60 0.00 -0.13 -0.04 0.93 0.16 2ox8B1 LEU 642 HD23 0.11 0.04 -0.19 -0.04 0.89 0.82 2ox8B1 VAL 643 H 0.03 0.60 0.31 -0.55 8.24 8.63 2ox8B1 VAL 643 HA -0.18 0.06 0.36 -0.75 4.13 3.61 2ox8B1 VAL 643 HB -0.01 0.09 -0.06 -0.04 2.12 2.10 2ox8B1 VAL 643 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 2ox8B1 VAL 643 HG23 0.11 0.03 -0.13 -0.04 0.95 0.92 2ox8B1 PHE 644 H -0.21 0.21 0.16 -0.55 8.34 7.96 2ox8B1 PHE 644 HA -1.53 0.11 0.76 -0.75 4.62 3.20 2ox8B1 PHE 644 HB2 -0.38 -0.00 0.07 -0.04 3.15 2.79 2ox8B1 PHE 644 HB3 -1.19 -0.01 -0.03 -0.04 3.06 1.79 2ox8B1 PHE 644 HD2 -0.17 0.05 -0.10 -0.04 7.28 7.01 2ox8B1 PHE 644 HE2 -0.18 0.01 0.05 -0.04 7.38 7.22 2ox8B1 PHE 644 HZ -0.27 0.04 -0.08 -0.04 7.32 6.96 2ox8B1 ILE 645 H -1.64 0.23 -0.02 -0.55 8.25 6.27 2ox8B1 ILE 645 HA 0.04 0.17 0.91 -0.75 4.18 4.54 2ox8B1 ILE 645 HB 0.64 0.03 0.08 -0.04 1.89 2.59 2ox8B1 ILE 645 HG12 0.17 0.07 -0.27 -0.04 1.49 1.42 2ox8B1 ILE 645 HG13 0.00 -0.08 -0.44 -0.04 1.21 0.65 2ox8B1 ILE 645 HG23 0.40 -0.01 -0.16 -0.04 0.93 1.12 2ox8B1 ILE 645 HD13 0.29 0.02 -0.13 -0.04 0.88 1.02 2ox8B1 ASN 646 H 0.03 0.19 -0.01 -0.55 8.53 8.19 2ox8B1 ASN 646 HA 0.32 0.29 1.04 -0.75 4.76 5.66 2ox8B1 ASN 646 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 2ox8B1 ASN 646 HB3 0.11 0.02 0.17 -0.04 2.79 3.05 2ox8B1 ASN 646 HD21 -0.17 0.01 -0.09 -0.04 7.03 6.73 2ox8B1 ASN 646 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 2ox8B1 THR 647 H -0.03 0.21 -0.04 -0.55 8.28 7.86 2ox8B1 THR 647 HA -0.20 0.24 0.63 -0.75 4.39 4.31 2ox8B1 THR 647 HB -0.05 -0.08 0.15 -0.04 4.32 4.29 2ox8B1 THR 647 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 2ox8B1 ARG 648 H -0.29 0.25 0.16 -0.55 8.46 8.03 2ox8B1 ARG 648 HA -0.49 0.16 0.47 -0.75 4.34 3.72 2ox8B1 ARG 648 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 2ox8B1 ARG 648 HB3 -0.05 -0.01 0.15 -0.04 1.80 1.84 2ox8B1 ARG 648 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.44 2ox8B1 ARG 648 HG3 0.04 0.04 0.03 -0.04 1.67 1.73 2ox8B1 ARG 648 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 2ox8B1 ARG 648 HD3 0.10 0.05 0.01 -0.04 3.22 3.33 2ox8B1 GLU 649 H -0.04 0.10 -0.04 -0.55 8.60 8.08 2ox8B1 GLU 649 HA 0.06 0.15 0.36 -0.75 4.29 4.10 2ox8B1 GLU 649 HB2 0.16 -0.02 -0.03 -0.04 2.09 2.17 2ox8B1 GLU 649 HB3 0.20 0.09 0.02 -0.04 1.99 2.26 2ox8B1 GLU 649 HG2 0.06 0.09 0.02 -0.04 2.34 2.47 2ox8B1 GLU 649 HG3 0.05 0.05 0.04 -0.04 2.34 2.43 2ox8B1 GLU 650 H 0.03 0.00 -0.46 -0.55 8.60 7.63 2ox8B1 GLU 650 HA -0.19 0.12 0.43 -0.75 4.29 3.90 2ox8B1 GLU 650 HB2 0.18 -0.05 0.02 -0.04 2.09 2.20 2ox8B1 GLU 650 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 2ox8B1 GLU 650 HG2 0.15 0.04 -0.08 -0.04 2.34 2.42 2ox8B1 GLU 650 HG3 0.25 0.04 -0.01 -0.04 2.34 2.58 2ox8B1 GLN 651 H -0.05 0.34 -0.16 -0.55 8.47 8.05 2ox8B1 GLN 651 HA 0.16 0.04 0.37 -0.75 4.36 4.18 2ox8B1 GLN 651 HB2 0.21 -0.02 0.03 -0.04 2.15 2.34 2ox8B1 GLN 651 HB3 -0.00 0.03 0.17 -0.04 2.02 2.17 2ox8B1 GLN 651 HG2 0.17 -0.01 -0.08 -0.04 2.40 2.44 2ox8B1 GLN 651 HG3 0.08 0.03 -0.27 -0.04 2.39 2.18 2ox8B1 GLN 651 HE21 0.24 0.13 0.05 -0.04 6.97 7.34 2ox8B1 GLN 651 HE22 0.08 -0.05 -0.02 -0.04 7.69 7.66 2ox8B1 GLN 652 H -0.00 0.65 -0.16 -0.55 8.47 8.40 2ox8B1 GLN 652 HA -0.02 0.05 0.35 -0.75 4.36 3.98 2ox8B1 GLN 652 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 2ox8B1 GLN 652 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2ox8B1 GLN 652 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 2ox8B1 GLN 652 HG3 0.00 0.37 0.09 -0.04 2.39 2.81 2ox8B1 GLN 652 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2ox8B1 GLN 652 HE22 0.02 0.03 -0.04 -0.04 7.69 7.65 2ox8B1 TRP 653 H 0.00 0.49 -0.15 -0.55 7.97 7.76 2ox8B1 TRP 653 HA -0.24 0.03 0.39 -0.75 4.62 4.05 2ox8B1 TRP 653 HB2 -0.80 0.00 0.12 -0.04 3.23 2.52 2ox8B1 TRP 653 HB3 -1.04 0.02 0.14 -0.04 3.23 2.31 2ox8B1 TRP 653 HD1 -0.08 -0.03 0.02 -0.04 7.22 7.09 2ox8B1 TRP 653 HE1 0.02 0.03 0.03 -0.04 10.20 10.23 2ox8B1 TRP 653 HE3 -0.75 0.02 -0.16 -0.04 7.59 6.66 2ox8B1 TRP 653 HZ2 -0.00 0.03 -0.11 -0.04 7.44 7.32 2ox8B1 TRP 653 HZ3 -1.43 -0.03 -0.15 -0.04 7.13 5.48 2ox8B1 TRP 653 HH2 -0.04 -0.03 -0.28 -0.04 7.19 6.79 2ox8B1 ILE 654 H -0.01 0.63 -0.16 -0.55 8.25 8.16 2ox8B1 ILE 654 HA -0.43 0.01 0.32 -0.75 4.18 3.33 2ox8B1 ILE 654 HB 0.06 0.10 0.12 -0.04 1.89 2.13 2ox8B1 ILE 654 HG12 0.15 -0.03 -0.05 -0.04 1.49 1.52 2ox8B1 ILE 654 HG13 0.22 0.01 0.02 -0.04 1.21 1.42 2ox8B1 ILE 654 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 2ox8B1 ILE 654 HD13 0.22 -0.03 -0.16 -0.04 0.88 0.86 2ox8B1 LYS 655 H -0.11 0.49 -0.22 -0.55 8.42 8.03 2ox8B1 LYS 655 HA -0.15 0.02 0.39 -0.75 4.32 3.84 2ox8B1 LYS 655 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 2ox8B1 LYS 655 HB3 -0.11 0.12 0.08 -0.04 1.79 1.84 2ox8B1 LYS 655 HG2 -0.19 0.03 -0.24 -0.04 1.46 1.02 2ox8B1 LYS 655 HG3 -0.25 -0.10 -0.03 -0.04 1.46 1.04 2ox8B1 LYS 655 HD2 -0.11 0.06 -0.29 -0.04 1.69 1.31 2ox8B1 LYS 655 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.46 2ox8B1 LYS 655 HE2 -0.15 -0.01 -0.05 -0.04 2.99 2.73 2ox8B1 LYS 655 HE3 -0.25 -0.22 -0.05 -0.04 2.99 2.43 2ox8B1 LYS 656 H -0.30 0.37 -0.32 -0.55 8.42 7.62 2ox8B1 LYS 656 HA -0.21 0.05 0.48 -0.75 4.32 3.89 2ox8B1 LYS 656 HB2 -0.40 0.15 0.13 -0.04 1.87 1.72 2ox8B1 LYS 656 HB3 -0.24 -0.07 0.03 -0.04 1.79 1.47 2ox8B1 LYS 656 HG2 -0.14 0.19 0.04 -0.04 1.46 1.52 2ox8B1 LYS 656 HG3 -0.10 -0.09 -0.01 -0.04 1.46 1.23 2ox8B1 LYS 656 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.54 2ox8B1 LYS 656 HD3 -0.12 0.04 -0.03 -0.04 1.68 1.53 2ox8B1 LYS 656 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2ox8B1 LYS 656 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.84 2ox8B1 GLN 657 H -0.63 0.37 -0.32 -0.55 8.47 7.34 2ox8B1 GLN 657 HA -0.58 0.04 0.50 -0.75 4.36 3.57 2ox8B1 GLN 657 HB2 -1.07 0.14 0.03 -0.04 2.15 1.22 2ox8B1 GLN 657 HB3 -1.28 -0.09 0.10 -0.04 2.02 0.71 2ox8B1 GLN 657 HG2 -1.83 0.26 0.00 -0.04 2.40 0.79 2ox8B1 GLN 657 HG3 -1.87 -0.09 -0.05 -0.04 2.39 0.34 2ox8B1 GLN 657 HE21 -0.51 -0.05 -0.08 -0.04 6.97 6.29 2ox8B1 GLN 657 HE22 -1.54 0.16 -0.03 -0.04 7.69 6.24 2ox8B1 MET 658 H -0.31 0.29 -0.63 -0.55 8.47 7.27 2ox8B1 MET 658 HA -0.23 0.03 0.71 -0.75 4.52 4.26 2ox8B1 MET 658 HB2 -0.16 0.12 0.19 -0.04 2.15 2.27 2ox8B1 MET 658 HB3 0.05 0.10 0.04 -0.04 2.03 2.18 2ox8B1 MET 658 HG2 -0.04 -0.04 -0.09 -0.04 2.63 2.42 2ox8B1 MET 658 HG3 -0.09 0.19 -0.04 -0.04 2.56 2.58 2ox8B1 MET 658 HE3 0.18 -0.02 -0.12 -0.04 2.10 2.10 2ox8B1 VAL 659 H -0.18 0.25 0.12 -0.55 8.24 7.88 2ox8B1 VAL 659 HA -0.03 0.09 0.43 -0.75 4.13 3.87 2ox8B1 VAL 659 HB -0.10 -0.10 0.15 -0.04 2.12 2.04 2ox8B1 VAL 659 HG13 -0.06 -0.02 -0.05 -0.04 0.97 0.80 2ox8B1 VAL 659 HG23 -0.15 0.05 0.03 -0.04 0.95 0.83 2ox8B1 GLY 660 H -0.03 0.04 0.05 -0.55 8.43 7.94 2ox8B1 GLY 660 HA2 -0.07 0.04 0.45 -0.51 4.01 3.92 2ox8B1 GLY 660 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 2ox8B1 ARG 661 H -0.16 0.10 0.13 -0.55 8.46 7.97 2ox8B1 ARG 661 HA -0.38 0.22 0.58 -0.75 4.34 4.00 2ox8B1 ARG 661 HB2 -0.30 -0.03 0.14 -0.04 1.90 1.66 2ox8B1 ARG 661 HB3 -0.27 -0.04 0.17 -0.04 1.80 1.62 2ox8B1 ARG 661 HG2 -0.57 -0.04 0.04 -0.04 1.67 1.06 2ox8B1 ARG 661 HG3 -2.40 0.03 0.03 -0.04 1.67 -0.71 2ox8B1 ARG 661 HD2 -0.63 0.15 -0.04 -0.04 3.22 2.65 2ox8B1 ARG 661 HD3 -0.36 -0.05 0.03 -0.04 3.22 2.79 2ox8B1 GLU 662 H 0.02 0.05 -0.56 -0.55 8.60 7.57 2ox8B1 GLU 662 HA -0.05 0.06 0.62 -0.75 4.29 4.17 2ox8B1 GLU 662 HB2 -0.22 0.08 -0.11 -0.04 2.09 1.80 2ox8B1 GLU 662 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.86 2ox8B1 GLU 662 HG2 -0.08 0.06 -0.02 -0.04 2.34 2.26 2ox8B1 GLU 662 HG3 -0.04 -0.19 -0.04 -0.04 2.34 2.04 2ox8B1 SER 663 H -0.10 0.06 0.17 -0.55 8.46 8.04 2ox8B1 SER 663 HA 0.10 0.27 0.68 -0.75 4.49 4.79 2ox8B1 SER 663 HB2 0.00 0.18 -0.08 -0.04 3.95 4.01 2ox8B1 SER 663 HB3 0.07 -0.11 0.09 -0.04 3.93 3.94 2ox8B1 HIS 664 H 0.14 0.40 0.20 -0.55 8.41 8.61 2ox8B1 HIS 664 HA -0.15 0.47 0.77 -0.75 4.63 4.97 2ox8B1 HIS 664 HB2 -0.01 -0.03 -0.02 -0.04 3.26 3.16 2ox8B1 HIS 664 HB3 -0.03 -0.09 -0.25 -0.04 3.20 2.79 2ox8B1 HIS 664 HD2 0.01 0.20 -0.24 -0.04 6.97 6.90 2ox8B1 HIS 664 HE1 -0.15 0.20 -0.11 -0.04 7.75 7.65 2ox8B1 TRP 665 H 0.12 0.58 0.39 -0.55 7.97 8.50 2ox8B1 TRP 665 HA 0.10 0.10 0.58 -0.75 4.62 4.64 2ox8B1 TRP 665 HB2 0.12 -0.13 0.09 -0.04 3.23 3.27 2ox8B1 TRP 665 HB3 0.26 0.09 0.11 -0.04 3.23 3.65 2ox8B1 TRP 665 HD1 0.05 -0.02 -0.17 -0.04 7.22 7.04 2ox8B1 TRP 665 HE1 0.02 0.43 0.04 -0.04 10.20 10.66 2ox8B1 TRP 665 HE3 0.20 0.37 -0.14 -0.04 7.59 7.99 2ox8B1 TRP 665 HZ2 0.08 0.43 0.07 -0.04 7.44 7.98 2ox8B1 TRP 665 HZ3 0.21 0.22 -0.23 -0.04 7.13 7.30 2ox8B1 TRP 665 HH2 0.13 0.23 -0.26 -0.04 7.19 7.25 2ox8B1 ILE 666 H 0.49 0.43 0.31 -0.55 8.25 8.93 2ox8B1 ILE 666 HA 0.24 0.13 0.79 -0.75 4.18 4.59 2ox8B1 ILE 666 HB 0.24 0.10 0.05 -0.04 1.89 2.24 2ox8B1 ILE 666 HG12 0.10 -0.01 -0.28 -0.04 1.49 1.27 2ox8B1 ILE 666 HG13 0.16 -0.12 -0.25 -0.04 1.21 0.97 2ox8B1 ILE 666 HG23 0.08 0.02 -0.20 -0.04 0.93 0.79 2ox8B1 ILE 666 HD13 -0.70 0.00 -0.18 -0.04 0.88 -0.04 2ox8B1 GLY 667 H 0.44 0.83 -0.01 -0.55 8.43 9.14 2ox8B1 GLY 667 HA2 0.47 0.08 0.50 -0.51 4.01 4.54 2ox8B1 GLY 667 HA3 0.65 0.08 0.30 -0.51 4.01 4.53 2ox8B1 LEU 668 H 0.38 0.43 -0.30 -0.55 8.37 8.33 2ox8B1 LEU 668 HA 0.03 0.35 0.97 -0.75 4.35 4.95 2ox8B1 LEU 668 HB2 -0.69 -0.05 -0.22 -0.04 1.64 0.65 2ox8B1 LEU 668 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 2ox8B1 LEU 668 HG 0.33 -0.01 -0.22 -0.04 1.64 1.70 2ox8B1 LEU 668 HD13 -1.05 0.08 -0.33 -0.04 0.93 -0.41 2ox8B1 LEU 668 HD23 -0.93 -0.01 -0.14 -0.04 0.89 -0.23 2ox8B1 THR 669 H 0.03 0.65 0.35 -0.55 8.28 8.76 2ox8B1 THR 669 HA -0.28 0.22 0.82 -0.75 4.39 4.40 2ox8B1 THR 669 HB -0.11 0.03 0.01 -0.04 4.32 4.21 2ox8B1 THR 669 HG23 -0.36 -0.09 0.20 -0.04 1.22 0.92 2ox8B1 ASP 670 H -0.90 0.34 0.23 -0.55 8.40 7.53 2ox8B1 ASP 670 HA -0.54 0.45 0.69 -0.75 4.63 4.48 2ox8B1 ASP 670 HB2 -0.79 0.03 -0.25 -0.04 2.71 1.65 2ox8B1 ASP 670 HB3 -2.89 -0.01 -0.39 -0.04 2.70 -0.64 2ox8B1 SER 671 H -0.36 0.10 0.07 -0.55 8.46 7.72 2ox8B1 SER 671 HA -0.20 0.09 0.38 -0.75 4.49 4.01 2ox8B1 SER 671 HB2 -0.12 0.04 0.08 -0.04 3.95 3.90 2ox8B1 SER 671 HB3 -0.22 -0.03 0.11 -0.04 3.93 3.75 2ox8B1 GLU 672 H -0.16 0.03 -0.37 -0.55 8.60 7.55 2ox8B1 GLU 672 HA -0.07 0.13 0.60 -0.75 4.29 4.19 2ox8B1 GLU 672 HB2 -0.07 -0.03 0.01 -0.04 2.09 1.96 2ox8B1 GLU 672 HB3 -0.08 -0.03 0.06 -0.04 1.99 1.90 2ox8B1 GLU 672 HG2 -0.04 0.03 -0.17 -0.04 2.34 2.12 2ox8B1 GLU 672 HG3 -0.04 -0.00 -0.00 -0.04 2.34 2.26 2ox8B1 ARG 673 H -0.12 0.12 -0.13 -0.55 8.46 7.78 2ox8B1 ARG 673 HA -0.07 0.16 0.77 -0.75 4.34 4.45 2ox8B1 ARG 673 HB2 -0.06 -0.05 0.03 -0.04 1.90 1.78 2ox8B1 ARG 673 HB3 -0.07 0.02 0.22 -0.04 1.80 1.93 2ox8B1 ARG 673 HG2 -0.04 0.08 0.01 -0.04 1.67 1.67 2ox8B1 ARG 673 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.59 2ox8B1 ARG 673 HD2 -0.03 0.00 0.01 -0.04 3.22 3.17 2ox8B1 ARG 673 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2ox8B1 GLU 674 H -0.10 0.17 -0.21 -0.55 8.60 7.92 2ox8B1 GLU 674 HA -0.18 0.27 0.37 -0.75 4.29 3.99 2ox8B1 GLU 674 HB2 -0.08 0.02 0.06 -0.04 2.09 2.06 2ox8B1 GLU 674 HB3 -0.07 -0.01 0.03 -0.04 1.99 1.90 2ox8B1 GLU 674 HG2 -0.07 0.00 -0.07 -0.04 2.34 2.17 2ox8B1 GLU 674 HG3 -0.08 0.03 -0.29 -0.04 2.34 1.96 2ox8B1 ASN 675 H -0.10 0.09 0.09 -0.55 8.53 8.06 2ox8B1 ASN 675 HA 0.10 -0.05 0.34 -0.75 4.76 4.39 2ox8B1 ASN 675 HB2 -0.04 -0.07 -0.33 -0.04 2.88 2.40 2ox8B1 ASN 675 HB3 -0.02 0.25 0.31 -0.04 2.79 3.29 2ox8B1 ASN 675 HD21 0.01 -0.04 0.06 -0.04 7.03 7.02 2ox8B1 ASN 675 HD22 0.06 0.02 0.20 -0.04 7.74 7.98 2ox8B1 GLU 676 H -0.13 0.59 -0.54 -0.55 8.60 7.97 2ox8B1 GLU 676 HA 0.09 0.10 0.96 -0.75 4.29 4.68 2ox8B1 GLU 676 HB2 -0.05 0.30 0.16 -0.04 2.09 2.45 2ox8B1 GLU 676 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.85 2ox8B1 GLU 676 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2ox8B1 GLU 676 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 2ox8B1 TRP 677 H 0.37 0.16 0.09 -0.55 7.97 8.04 2ox8B1 TRP 677 HA -0.05 0.33 0.72 -0.75 4.62 4.87 2ox8B1 TRP 677 HB2 0.07 0.00 0.05 -0.04 3.23 3.31 2ox8B1 TRP 677 HB3 0.01 -0.04 -0.11 -0.04 3.23 3.06 2ox8B1 TRP 677 HD1 -0.07 0.15 -0.18 -0.04 7.22 7.07 2ox8B1 TRP 677 HE1 0.00 0.02 -0.16 -0.04 10.20 10.02 2ox8B1 TRP 677 HE3 0.06 -0.01 -0.42 -0.04 7.59 7.18 2ox8B1 TRP 677 HZ2 -0.70 0.13 -0.06 -0.04 7.44 6.77 2ox8B1 TRP 677 HZ3 0.05 -0.05 -0.24 -0.04 7.13 6.85 2ox8B1 TRP 677 HH2 -0.14 0.01 -0.43 -0.04 7.19 6.59 2ox8B1 LYS 678 H -0.03 0.58 0.43 -0.55 8.42 8.85 2ox8B1 LYS 678 HA -0.13 0.14 0.88 -0.75 4.32 4.46 2ox8B1 LYS 678 HB2 -0.04 -0.11 -0.08 -0.04 1.87 1.60 2ox8B1 LYS 678 HB3 -0.02 0.10 -0.31 -0.04 1.79 1.52 2ox8B1 LYS 678 HG2 -0.00 0.01 -0.28 -0.04 1.46 1.14 2ox8B1 LYS 678 HG3 -0.03 -0.05 -0.67 -0.04 1.46 0.67 2ox8B1 LYS 678 HD2 -0.03 -0.13 -0.09 -0.04 1.69 1.41 2ox8B1 LYS 678 HD3 -0.01 0.37 -0.03 -0.04 1.68 1.98 2ox8B1 LYS 678 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2ox8B1 LYS 678 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.81 2ox8B1 TRP 679 H -0.05 0.71 0.27 -0.55 7.97 8.35 2ox8B1 TRP 679 HA -0.12 0.35 0.73 -0.75 4.62 4.81 2ox8B1 TRP 679 HB2 -0.52 -0.06 0.11 -0.04 3.23 2.72 2ox8B1 TRP 679 HB3 -1.53 -0.04 0.12 -0.04 3.23 1.75 2ox8B1 TRP 679 HD1 -0.09 0.01 -0.25 -0.04 7.22 6.85 2ox8B1 TRP 679 HE1 0.11 0.01 -0.07 -0.04 10.20 10.21 2ox8B1 TRP 679 HE3 0.13 0.32 -0.24 -0.04 7.59 7.76 2ox8B1 TRP 679 HZ2 0.03 0.30 0.03 -0.04 7.44 7.76 2ox8B1 TRP 679 HZ3 -0.10 -0.01 -0.16 -0.04 7.13 6.82 2ox8B1 TRP 679 HH2 -0.84 0.07 -0.06 -0.04 7.19 6.31 2ox8B1 LEU 680 H 0.36 0.39 0.28 -0.55 8.37 8.85 2ox8B1 LEU 680 HA 0.13 0.07 0.34 -0.75 4.35 4.12 2ox8B1 LEU 680 HB2 0.57 0.01 0.10 -0.04 1.64 2.28 2ox8B1 LEU 680 HB3 0.22 0.03 0.11 -0.04 1.64 1.96 2ox8B1 LEU 680 HG 0.45 0.10 0.10 -0.04 1.64 2.26 2ox8B1 LEU 680 HD13 0.20 0.01 0.06 -0.04 0.93 1.16 2ox8B1 LEU 680 HD23 0.22 -0.00 -0.03 -0.04 0.89 1.05 2ox8B1 ASP 681 H -0.32 -0.02 -0.61 -0.55 8.40 6.90 2ox8B1 ASP 681 HA 0.03 0.19 0.64 -0.75 4.63 4.74 2ox8B1 ASP 681 HB2 -0.00 0.06 0.12 -0.04 2.71 2.84 2ox8B1 ASP 681 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.63 2ox8B1 GLY 682 H -0.01 0.68 -0.21 -0.55 8.43 8.34 2ox8B1 GLY 682 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 2ox8B1 GLY 682 HA3 0.00 0.14 0.62 -0.51 4.01 4.27 2ox8B1 THR 683 H -0.00 -0.04 -0.40 -0.55 8.28 7.29 2ox8B1 THR 683 HA 0.05 0.12 0.46 -0.75 4.39 4.26 2ox8B1 THR 683 HB 0.07 -0.12 0.01 -0.04 4.32 4.25 2ox8B1 THR 683 HG23 0.22 -0.02 -0.24 -0.04 1.22 1.13 2ox8B1 SER 684 H 0.08 0.15 0.20 -0.55 8.46 8.35 2ox8B1 SER 684 HA -0.00 0.25 0.85 -0.75 4.49 4.83 2ox8B1 SER 684 HB2 0.06 0.10 0.10 -0.04 3.95 4.17 2ox8B1 SER 684 HB3 0.04 0.01 0.10 -0.04 3.93 4.05 2ox8B1 PRO 685 HA 0.41 -0.08 0.49 -0.51 4.44 4.75 2ox8B1 PRO 685 HB2 0.34 0.29 -0.07 -0.04 2.28 2.79 2ox8B1 PRO 685 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 2ox8B1 PRO 685 HG2 0.14 0.05 0.05 -0.04 2.03 2.22 2ox8B1 PRO 685 HG3 -0.14 -0.04 -0.03 -0.04 2.03 1.78 2ox8B1 PRO 685 HD2 -0.01 0.33 0.23 -0.04 3.68 4.18 2ox8B1 PRO 685 HD3 -0.48 0.02 0.09 -0.04 3.65 3.24 2ox8B1 ASP 686 H 0.30 0.03 0.22 -0.55 8.40 8.41 2ox8B1 ASP 686 HA 0.14 0.14 0.62 -0.75 4.63 4.78 2ox8B1 ASP 686 HB2 0.20 -0.08 0.18 -0.04 2.71 2.97 2ox8B1 ASP 686 HB3 0.14 -0.00 0.05 -0.04 2.70 2.85 2ox8B1 TYR 687 H 0.39 0.01 0.10 -0.55 8.29 8.24 2ox8B1 TYR 687 HA 0.10 0.09 0.55 -0.75 4.56 4.55 2ox8B1 TYR 687 HB2 0.14 0.01 -0.06 -0.04 3.06 3.11 2ox8B1 TYR 687 HB3 0.27 -0.01 -0.07 -0.04 2.98 3.13 2ox8B1 TYR 687 HD2 0.25 0.06 -0.21 -0.04 7.15 7.21 2ox8B1 TYR 687 HE2 0.03 -0.00 -0.16 -0.04 6.85 6.68 2ox8B1 LYS 688 H -0.61 0.23 0.17 -0.55 8.42 7.65 2ox8B1 LYS 688 HA -0.40 0.18 0.81 -0.75 4.32 4.16 2ox8B1 LYS 688 HB2 -0.15 0.02 -0.01 -0.04 1.87 1.69 2ox8B1 LYS 688 HB3 -0.05 -0.11 0.05 -0.04 1.79 1.63 2ox8B1 LYS 688 HG2 0.23 -0.01 -0.09 -0.04 1.46 1.54 2ox8B1 LYS 688 HG3 0.20 0.07 -0.35 -0.04 1.46 1.34 2ox8B1 LYS 688 HD2 0.07 0.05 -0.86 -0.04 1.69 0.90 2ox8B1 LYS 688 HD3 -0.00 -0.10 -0.07 -0.04 1.68 1.47 2ox8B1 LYS 688 HE2 0.09 -0.12 -0.03 -0.04 2.99 2.89 2ox8B1 LYS 688 HE3 0.13 0.37 -0.04 -0.04 2.99 3.41 2ox8B1 ASN 689 H -1.94 0.13 -0.01 -0.55 8.53 6.17 2ox8B1 ASN 689 HA -0.68 0.17 0.53 -0.75 4.76 4.02 2ox8B1 ASN 689 HB2 -0.85 0.04 -0.21 -0.04 2.88 1.82 2ox8B1 ASN 689 HB3 -2.05 -0.01 0.01 -0.04 2.79 0.71 2ox8B1 ASN 689 HD21 -0.18 -0.02 -0.36 -0.04 7.03 6.43 2ox8B1 ASN 689 HD22 -0.42 0.09 -0.08 -0.04 7.74 7.30 2ox8B1 TRP 690 H -0.24 0.13 0.06 -0.55 7.97 7.37 2ox8B1 TRP 690 HA -0.13 0.02 0.65 -0.75 4.62 4.40 2ox8B1 TRP 690 HB2 -0.23 0.06 0.10 -0.04 3.23 3.12 2ox8B1 TRP 690 HB3 -0.22 0.05 -0.00 -0.04 3.23 3.02 2ox8B1 TRP 690 HD1 -0.17 0.02 0.01 -0.04 7.22 7.04 2ox8B1 TRP 690 HE1 -0.06 0.07 -0.04 -0.04 10.20 10.12 2ox8B1 TRP 690 HE3 -0.13 0.18 -0.23 -0.04 7.59 7.37 2ox8B1 TRP 690 HZ2 -0.54 0.03 -0.12 -0.04 7.44 6.76 2ox8B1 TRP 690 HZ3 -0.39 -0.07 -0.47 -0.04 7.13 6.16 2ox8B1 TRP 690 HH2 -1.35 -0.01 -0.20 -0.04 7.19 5.60 2ox8B1 LYS 691 H 0.24 0.59 0.31 -0.55 8.42 9.01 2ox8B1 LYS 691 HA -0.00 0.08 0.44 -0.75 4.32 4.08 2ox8B1 LYS 691 HB2 0.06 0.07 -0.07 -0.04 1.87 1.90 2ox8B1 LYS 691 HB3 0.01 -0.07 0.01 -0.04 1.79 1.71 2ox8B1 LYS 691 HG2 0.02 -0.15 0.07 -0.04 1.46 1.36 2ox8B1 LYS 691 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 2ox8B1 LYS 691 HD2 0.04 0.04 -0.09 -0.04 1.69 1.64 2ox8B1 LYS 691 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2ox8B1 LYS 691 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.98 2ox8B1 LYS 691 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 2ox8B1 ALA 692 H -0.00 0.10 0.10 -0.55 8.40 8.05 2ox8B1 ALA 692 HA -0.07 0.11 0.32 -0.75 4.34 3.95 2ox8B1 ALA 692 HB3 0.24 0.01 0.14 -0.04 1.41 1.76 2ox8B1 GLY 693 H -1.37 0.12 0.01 -0.55 8.43 6.65 2ox8B1 GLY 693 HA2 -1.20 0.21 0.52 -0.51 4.01 3.03 2ox8B1 GLY 693 HA3 -3.03 -0.04 0.39 -0.51 4.01 0.82 2ox8B1 GLN 694 H -0.45 0.82 -0.65 -0.55 8.47 7.64 2ox8B1 GLN 694 HA -0.51 -0.04 0.81 -0.75 4.36 3.87 2ox8B1 GLN 694 HB2 -0.01 0.14 0.02 -0.04 2.15 2.26 2ox8B1 GLN 694 HB3 -0.30 -0.04 0.04 -0.04 2.02 1.68 2ox8B1 GLN 694 HG2 -0.17 -0.07 -0.46 -0.04 2.40 1.65 2ox8B1 GLN 694 HG3 -0.01 0.04 0.05 -0.04 2.39 2.42 2ox8B1 GLN 694 HE21 -0.14 0.12 -0.02 -0.04 6.97 6.89 2ox8B1 GLN 694 HE22 -0.14 -0.21 0.07 -0.04 7.69 7.37 2ox8B1 PRO 695 HA -0.71 0.02 0.39 -0.51 4.44 3.64 2ox8B1 PRO 695 HB2 -1.07 0.07 0.03 -0.04 2.28 1.26 2ox8B1 PRO 695 HB3 -2.63 -0.00 -0.00 -0.04 2.02 -0.65 2ox8B1 PRO 695 HG2 -0.71 0.08 -0.06 -0.04 2.03 1.30 2ox8B1 PRO 695 HG3 -1.92 0.05 -0.01 -0.04 2.03 0.10 2ox8B1 PRO 695 HD2 -0.99 0.15 0.44 -0.04 3.68 3.24 2ox8B1 PRO 695 HD3 -3.04 0.09 -0.10 -0.04 3.65 0.56 2ox8B1 ASP 696 H -0.44 0.25 -0.20 -0.55 8.40 7.47 2ox8B1 ASP 696 HA -0.06 0.11 0.41 -0.75 4.63 4.34 2ox8B1 ASP 696 HB2 -0.11 -0.01 0.09 -0.04 2.71 2.64 2ox8B1 ASP 696 HB3 -0.15 0.10 0.07 -0.04 2.70 2.68 2ox8B1 ASN 697 H -0.29 0.03 -0.63 -0.55 8.53 7.10 2ox8B1 ASN 697 HA -0.29 0.09 0.27 -0.75 4.76 4.07 2ox8B1 ASN 697 HB2 0.05 0.01 -0.21 -0.04 2.88 2.68 2ox8B1 ASN 697 HB3 0.07 0.06 -0.41 -0.04 2.79 2.48 2ox8B1 ASN 697 HD21 0.16 -0.03 -0.07 -0.04 7.03 7.05 2ox8B1 ASN 697 HD22 0.14 0.27 -0.28 -0.04 7.74 7.82 2ox8B1 TRP 698 H -0.61 0.26 0.04 -0.55 7.97 7.12 2ox8B1 TRP 698 HA -0.10 0.00 0.30 -0.75 4.62 4.08 2ox8B1 TRP 698 HB2 -0.01 0.20 0.09 -0.04 3.23 3.46 2ox8B1 TRP 698 HB3 -0.10 0.02 0.17 -0.04 3.23 3.28 2ox8B1 TRP 698 HD1 0.05 0.09 -0.21 -0.04 7.22 7.12 2ox8B1 TRP 698 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 2ox8B1 TRP 698 HE3 -0.05 0.06 0.02 -0.04 7.59 7.58 2ox8B1 TRP 698 HZ2 -0.01 0.03 0.04 -0.04 7.44 7.45 2ox8B1 TRP 698 HZ3 -0.03 0.06 -0.05 -0.04 7.13 7.07 2ox8B1 TRP 698 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.16 2ox8B1 GLY 699 H -0.09 -0.01 -0.37 -0.55 8.43 7.41 2ox8B1 GLY 699 HA2 -0.07 -0.03 0.27 -0.51 4.01 3.67 2ox8B1 GLY 699 HA3 -0.09 0.04 0.27 -0.51 4.01 3.72 2ox8B1 HIS 700 H 0.02 0.50 -0.76 -0.55 8.41 7.63 2ox8B1 HIS 700 HA 0.02 0.04 0.61 -0.75 4.63 4.56 2ox8B1 HIS 700 HB2 0.09 0.11 0.07 -0.04 3.26 3.48 2ox8B1 HIS 700 HB3 0.04 -0.06 0.13 -0.04 3.20 3.28 2ox8B1 HIS 700 HD2 0.17 -0.05 0.05 -0.04 6.97 7.10 2ox8B1 HIS 700 HE1 0.02 -0.07 0.01 -0.04 7.75 7.67 2ox8B1 GLY 701 H 0.01 0.38 -0.27 -0.55 8.43 8.00 2ox8B1 GLY 701 HA2 -0.09 -0.13 0.31 -0.51 4.01 3.59 2ox8B1 GLY 701 HA3 -0.07 0.07 0.40 -0.51 4.01 3.90 2ox8B1 HIS 702 H -0.31 0.03 0.03 -0.55 8.41 7.62 2ox8B1 HIS 702 HA 0.05 0.06 0.34 -0.75 4.63 4.33 2ox8B1 HIS 702 HB2 0.08 -0.05 0.14 -0.04 3.26 3.39 2ox8B1 HIS 702 HB3 0.03 -0.00 0.11 -0.04 3.20 3.30 2ox8B1 HIS 702 HD2 0.08 0.04 -0.32 -0.04 6.97 6.72 2ox8B1 HIS 702 HE1 0.43 -0.09 -0.05 -0.04 7.75 7.99 2ox8B1 GLY 703 H 0.18 0.04 0.12 -0.55 8.43 8.22 2ox8B1 GLY 703 HA2 0.05 0.23 0.60 -0.51 4.01 4.39 2ox8B1 GLY 703 HA3 0.08 0.01 0.31 -0.51 4.01 3.91 2ox8B1 PRO 704 HA 0.06 -0.00 0.39 -0.51 4.44 4.38 2ox8B1 PRO 704 HB2 0.03 0.02 0.00 -0.04 2.28 2.30 2ox8B1 PRO 704 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2ox8B1 PRO 704 HG2 0.04 0.01 0.12 -0.04 2.03 2.16 2ox8B1 PRO 704 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2ox8B1 PRO 704 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 2ox8B1 PRO 704 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 2ox8B1 GLY 705 H 0.05 0.14 0.10 -0.55 8.43 8.18 2ox8B1 GLY 705 HA2 0.03 -0.03 0.42 -0.51 4.01 3.92 2ox8B1 GLY 705 HA3 0.07 0.25 0.76 -0.51 4.01 4.57 2ox8B1 GLU 706 H 0.14 0.61 -0.48 -0.55 8.60 8.31 2ox8B1 GLU 706 HA 0.16 0.15 0.12 -0.75 4.29 3.97 2ox8B1 GLU 706 HB2 0.20 0.11 0.10 -0.04 2.09 2.46 2ox8B1 GLU 706 HB3 0.08 0.06 -0.04 -0.04 1.99 2.04 2ox8B1 GLU 706 HG2 0.13 -0.07 -0.15 -0.04 2.34 2.21 2ox8B1 GLU 706 HG3 0.13 0.08 -0.12 -0.04 2.34 2.40 2ox8B1 ASP 707 H 0.01 0.46 -0.20 -0.55 8.40 8.12 2ox8B1 ASP 707 HA -0.23 0.24 0.82 -0.75 4.63 4.71 2ox8B1 ASP 707 HB2 -0.18 0.01 0.01 -0.04 2.71 2.51 2ox8B1 ASP 707 HB3 -0.34 -0.17 0.03 -0.04 2.70 2.17 2ox8B1 CYS 708 H 0.14 0.50 0.05 -0.55 8.50 8.63 2ox8B1 CYS 708 HA -0.22 0.22 1.08 -0.75 4.58 4.91 2ox8B1 CYS 708 HB2 -0.24 -0.00 0.09 -0.04 2.97 2.78 2ox8B1 CYS 708 HB3 -1.21 0.10 0.10 -0.04 2.97 1.92 2ox8B1 ALA 709 H 0.47 0.50 0.27 -0.55 8.40 9.09 2ox8B1 ALA 709 HA 0.58 0.10 1.00 -0.75 4.34 5.26 2ox8B1 ALA 709 HB3 0.16 -0.03 -0.00 -0.04 1.41 1.50 2ox8B1 GLY 710 H 0.60 0.60 0.43 -0.55 8.43 9.52 2ox8B1 GLY 710 HA2 0.30 0.03 0.74 -0.51 4.01 4.58 2ox8B1 GLY 710 HA3 0.04 0.02 0.13 -0.51 4.01 3.69 2ox8B1 LEU 711 H 0.15 0.92 0.24 -0.55 8.37 9.14 2ox8B1 LEU 711 HA 0.32 0.15 0.63 -0.75 4.35 4.69 2ox8B1 LEU 711 HB2 0.15 -0.04 0.05 -0.04 1.64 1.76 2ox8B1 LEU 711 HB3 0.16 -0.10 0.13 -0.04 1.64 1.80 2ox8B1 LEU 711 HG 0.14 -0.05 -0.07 -0.04 1.64 1.62 2ox8B1 LEU 711 HD13 0.11 0.03 -0.11 -0.04 0.93 0.91 2ox8B1 LEU 711 HD23 0.43 0.01 -0.04 -0.04 0.89 1.24 2ox8B1 ILE 712 H 0.25 0.78 0.13 -0.55 8.25 8.86 2ox8B1 ILE 712 HA 0.21 0.03 0.55 -0.75 4.18 4.22 2ox8B1 ILE 712 HB 0.19 0.14 -0.03 -0.04 1.89 2.15 2ox8B1 ILE 712 HG12 0.13 -0.05 -0.07 -0.04 1.49 1.46 2ox8B1 ILE 712 HG13 0.17 0.01 0.04 -0.04 1.21 1.38 2ox8B1 ILE 712 HG23 0.11 0.01 -0.27 -0.04 0.93 0.74 2ox8B1 ILE 712 HD13 0.40 -0.01 -0.14 -0.04 0.88 1.09 2ox8B1 TYR 713 H 0.22 0.13 0.04 -0.55 8.29 8.13 2ox8B1 TYR 713 HA 0.05 0.14 0.45 -0.75 4.56 4.44 2ox8B1 TYR 713 HB2 0.03 0.15 -0.00 -0.04 3.06 3.19 2ox8B1 TYR 713 HB3 0.03 -0.06 0.09 -0.04 2.98 3.00 2ox8B1 TYR 713 HD2 0.01 0.03 -0.08 -0.04 7.15 7.06 2ox8B1 TYR 713 HE2 -0.03 0.18 -0.13 -0.04 6.85 6.83 2ox8B1 ALA 714 H -0.57 0.26 0.15 -0.55 8.40 7.69 2ox8B1 ALA 714 HA -0.21 0.04 0.33 -0.75 4.34 3.74 2ox8B1 ALA 714 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 2ox8B1 GLY 715 H -0.04 0.60 -0.19 -0.55 8.43 8.26 2ox8B1 GLY 715 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2ox8B1 GLY 715 HA3 -0.03 0.15 0.67 -0.51 4.01 4.29 2ox8B1 GLN 716 H 0.00 0.07 -0.37 -0.55 8.47 7.63 2ox8B1 GLN 716 HA -0.19 0.21 0.35 -0.75 4.36 3.98 2ox8B1 GLN 716 HB2 0.04 -0.08 -0.12 -0.04 2.15 1.95 2ox8B1 GLN 716 HB3 -0.03 0.03 -0.16 -0.04 2.02 1.82 2ox8B1 GLN 716 HG2 -0.01 -0.00 -0.13 -0.04 2.40 2.21 2ox8B1 GLN 716 HG3 -0.00 -0.05 -0.06 -0.04 2.39 2.23 2ox8B1 GLN 716 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.77 2ox8B1 GLN 716 HE22 -0.05 0.10 -0.11 -0.04 7.69 7.59 2ox8B1 TRP 717 H -0.19 0.59 0.39 -0.55 7.97 8.22 2ox8B1 TRP 717 HA -0.02 0.32 0.93 -0.75 4.62 5.09 2ox8B1 TRP 717 HB2 -0.96 -0.15 -0.05 -0.04 3.23 2.03 2ox8B1 TRP 717 HB3 -0.70 -0.02 -0.04 -0.04 3.23 2.43 2ox8B1 TRP 717 HD1 -0.04 0.13 -0.27 -0.04 7.22 7.00 2ox8B1 TRP 717 HE1 0.08 0.02 -0.07 -0.04 10.20 10.19 2ox8B1 TRP 717 HE3 -2.25 0.00 -0.13 -0.04 7.59 5.17 2ox8B1 TRP 717 HZ2 0.37 -0.02 -0.12 -0.04 7.44 7.63 2ox8B1 TRP 717 HZ3 -0.44 0.10 0.01 -0.04 7.13 6.76 2ox8B1 TRP 717 HH2 0.36 0.25 -0.08 -0.04 7.19 7.68 2ox8B1 ASN 718 H 0.32 0.62 0.37 -0.55 8.53 9.29 2ox8B1 ASN 718 HA 0.16 0.06 0.79 -0.75 4.76 5.02 2ox8B1 ASN 718 HB2 0.00 0.03 -0.26 -0.04 2.88 2.61 2ox8B1 ASN 718 HB3 -0.63 0.01 -0.13 -0.04 2.79 2.00 2ox8B1 ASN 718 HD21 -0.24 0.01 -0.09 -0.04 7.03 6.68 2ox8B1 ASN 718 HD22 -0.76 -0.00 -0.17 -0.04 7.74 6.76 2ox8B1 ASP 719 H -0.10 0.16 0.09 -0.55 8.40 8.00 2ox8B1 ASP 719 HA 0.30 0.11 0.84 -0.75 4.63 5.13 2ox8B1 ASP 719 HB2 0.25 0.14 -0.20 -0.04 2.71 2.86 2ox8B1 ASP 719 HB3 -0.43 -0.07 -0.09 -0.04 2.70 2.07 2ox8B1 PHE 720 H 0.80 0.51 0.23 -0.55 8.34 9.33 2ox8B1 PHE 720 HA 0.14 0.12 0.70 -0.75 4.62 4.82 2ox8B1 PHE 720 HB2 0.39 0.06 -0.12 -0.04 3.15 3.44 2ox8B1 PHE 720 HB3 0.11 -0.03 0.07 -0.04 3.06 3.16 2ox8B1 PHE 720 HD2 0.12 0.06 -0.04 -0.04 7.28 7.39 2ox8B1 PHE 720 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.33 2ox8B1 PHE 720 HZ 0.03 0.02 -0.29 -0.04 7.32 7.04 2ox8B1 GLN 721 H 0.33 0.13 0.14 -0.55 8.47 8.52 2ox8B1 GLN 721 HA 0.19 0.15 0.42 -0.75 4.36 4.36 2ox8B1 GLN 721 HB2 0.15 -0.01 -0.04 -0.04 2.15 2.21 2ox8B1 GLN 721 HB3 0.19 -0.04 0.13 -0.04 2.02 2.26 2ox8B1 GLN 721 HG2 0.14 0.32 -0.11 -0.04 2.40 2.71 2ox8B1 GLN 721 HG3 0.11 -0.21 -0.03 -0.04 2.39 2.21 2ox8B1 GLN 721 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 2ox8B1 GLN 721 HE22 0.09 0.05 0.01 -0.04 7.69 7.80 2ox8B1 CYS 722 H 0.10 0.47 0.41 -0.55 8.50 8.93 2ox8B1 CYS 722 HA 0.06 0.05 0.49 -0.75 4.58 4.43 2ox8B1 CYS 722 HB2 -0.02 0.05 0.13 -0.04 2.97 3.09 2ox8B1 CYS 722 HB3 -0.13 -0.16 0.26 -0.04 2.97 2.90 2ox8B1 GLU 723 H 0.11 -0.11 0.24 -0.55 8.60 8.29 2ox8B1 GLU 723 HA 0.11 -0.07 0.42 -0.75 4.29 3.99 2ox8B1 GLU 723 HB2 0.12 0.37 0.16 -0.04 2.09 2.69 2ox8B1 GLU 723 HB3 0.09 -0.01 0.09 -0.04 1.99 2.12 2ox8B1 GLU 723 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 2ox8B1 GLU 723 HG3 0.06 -0.20 -0.35 -0.04 2.34 1.80 2ox8B1 ASP 724 H 0.37 0.33 -1.12 -0.55 8.40 7.43 2ox8B1 ASP 724 HA 0.16 0.06 0.54 -0.75 4.63 4.63 2ox8B1 ASP 724 HB2 0.40 0.19 0.09 -0.04 2.71 3.35 2ox8B1 ASP 724 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.72 2ox8B1 VAL 725 H 0.07 0.15 0.10 -0.55 8.24 8.01 2ox8B1 VAL 725 HA 0.23 0.28 0.75 -0.75 4.13 4.64 2ox8B1 VAL 725 HB 0.02 0.00 0.02 -0.04 2.12 2.12 2ox8B1 VAL 725 HG13 0.06 -0.03 -0.35 -0.04 0.97 0.61 2ox8B1 VAL 725 HG23 0.09 -0.00 -0.17 -0.04 0.95 0.83 2ox8B1 ASN 726 H 0.06 0.48 0.30 -0.55 8.53 8.82 2ox8B1 ASN 726 HA -0.32 0.13 0.68 -0.75 4.76 4.50 2ox8B1 ASN 726 HB2 -1.82 -0.07 -0.03 -0.04 2.88 0.91 2ox8B1 ASN 726 HB3 -0.78 0.25 0.15 -0.04 2.79 2.37 2ox8B1 ASN 726 HD21 -0.47 -0.07 -0.04 -0.04 7.03 6.41 2ox8B1 ASN 726 HD22 -0.46 0.02 0.11 -0.04 7.74 7.37 2ox8B1 ASN 727 H -0.43 0.34 0.24 -0.55 8.53 8.14 2ox8B1 ASN 727 HA -0.22 0.24 0.54 -0.75 4.76 4.57 2ox8B1 ASN 727 HB2 -1.14 0.09 -0.11 -0.04 2.88 1.68 2ox8B1 ASN 727 HB3 -0.81 0.09 -0.01 -0.04 2.79 2.02 2ox8B1 ASN 727 HD21 -0.17 0.01 -0.08 -0.04 7.03 6.74 2ox8B1 ASN 727 HD22 -0.25 0.29 -0.17 -0.04 7.74 7.57 2ox8B1 PHE 728 H -0.55 0.26 0.22 -0.55 8.34 7.71 2ox8B1 PHE 728 HA 0.15 0.08 0.82 -0.75 4.62 4.91 2ox8B1 PHE 728 HB2 0.14 0.00 0.03 -0.04 3.15 3.29 2ox8B1 PHE 728 HB3 0.35 0.03 -0.20 -0.04 3.06 3.20 2ox8B1 PHE 728 HD2 0.05 0.07 -0.26 -0.04 7.28 7.09 2ox8B1 PHE 728 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 2ox8B1 PHE 728 HZ -1.42 0.01 -0.08 -0.04 7.32 5.79 2ox8B1 ILE 729 H 0.25 0.37 0.19 -0.55 8.25 8.51 2ox8B1 ILE 729 HA -0.30 0.42 1.28 -0.75 4.18 4.82 2ox8B1 ILE 729 HB -0.08 -0.05 0.15 -0.04 1.89 1.87 2ox8B1 ILE 729 HG12 -1.17 0.08 -0.08 -0.04 1.49 0.28 2ox8B1 ILE 729 HG13 -0.25 -0.12 -0.43 -0.04 1.21 0.36 2ox8B1 ILE 729 HG23 -0.35 -0.01 -0.16 -0.04 0.93 0.37 2ox8B1 ILE 729 HD13 -0.38 0.01 -0.11 -0.04 0.88 0.36 2ox8B1 CYS 730 H -0.06 0.58 0.36 -0.55 8.50 8.83 2ox8B1 CYS 730 HA 0.06 0.15 0.73 -0.75 4.58 4.77 2ox8B1 CYS 730 HB2 -0.05 -0.02 0.08 -0.04 2.97 2.93 2ox8B1 CYS 730 HB3 0.21 0.07 -0.04 -0.04 2.97 3.17 2ox8B1 GLU 731 H -0.20 0.47 0.30 -0.55 8.60 8.63 2ox8B1 GLU 731 HA -0.16 0.40 1.01 -0.75 4.29 4.78 2ox8B1 GLU 731 HB2 -0.38 -0.02 -0.15 -0.04 2.09 1.49 2ox8B1 GLU 731 HB3 -0.48 0.04 -0.02 -0.04 1.99 1.49 2ox8B1 GLU 731 HG2 -0.41 0.00 -0.21 -0.04 2.34 1.68 2ox8B1 GLU 731 HG3 -0.85 0.05 -0.01 -0.04 2.34 1.50 2ox8B1 LYS 732 H -0.22 0.41 0.30 -0.55 8.42 8.36 2ox8B1 LYS 732 HA -0.27 0.03 0.61 -0.75 4.32 3.94 2ox8B1 LYS 732 HB2 -0.16 0.14 0.11 -0.04 1.87 1.93 2ox8B1 LYS 732 HB3 -0.16 0.07 -0.04 -0.04 1.79 1.62 2ox8B1 LYS 732 HG2 -0.26 -0.03 -0.14 -0.04 1.46 0.99 2ox8B1 LYS 732 HG3 -0.16 -0.17 0.09 -0.04 1.46 1.19 2ox8B1 LYS 732 HD2 -0.32 -0.06 -0.10 -0.04 1.69 1.17 2ox8B1 LYS 732 HD3 -0.20 0.06 -0.11 -0.04 1.68 1.39 2ox8B1 LYS 732 HE2 -0.31 -0.03 -0.02 -0.04 2.99 2.58 2ox8B1 LYS 732 HE3 -0.29 0.17 -0.16 -0.04 2.99 2.67 2ox8B1 ASP 733 H -0.07 0.15 0.17 -0.55 8.40 8.11 2ox8B1 ASP 733 HA -0.06 0.05 0.67 -0.75 4.63 4.53 2ox8B1 ASP 733 HB2 -0.01 -0.10 0.10 -0.04 2.71 2.66 2ox8B1 ASP 733 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2ox8B1 ARG 734 H -0.05 0.67 0.35 -0.55 8.46 8.88 2ox8B1 ARG 734 HA -0.08 0.14 0.28 -0.75 4.34 3.92 2ox8B1 ARG 734 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 2ox8B1 ARG 734 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.74 2ox8B1 ARG 734 HG2 -0.09 0.03 -0.09 -0.04 1.67 1.48 2ox8B1 ARG 734 HG3 -0.05 -0.02 -0.10 -0.04 1.67 1.46 2ox8B1 ARG 734 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.03 2ox8B1 ARG 734 HD3 -0.04 0.08 -0.36 -0.04 3.22 2.86