============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 5 1.000 2.661 -5.221 27.136 -99.200 -91.000 PHE 13 1.000 18.745 4.685 14.850 -99.200 -91.000 PHE 22 1.000 8.451 -1.049 22.358 -99.200 -91.000 TYR 27 0.840 4.118 -11.266 34.347 -99.200 -91.000 TYR 33 0.840 4.679 -6.803 23.126 -99.200 -91.000 PHE 40 1.000 -2.543 -6.101 26.012 -99.200 -91.000 TYR 48 0.840 -6.419 -4.444 29.317 -99.200 -91.000 TYR 49 0.840 -0.790 3.618 33.458 -99.200 -91.000 PHE 50 1.000 -2.224 -0.683 26.851 -99.200 -91.000 TYR 52 0.840 4.159 6.083 25.030 -99.200 -91.000 HIS 53 0.900 9.035 4.932 30.526 -99.200 -91.000 HIS 55 0.900 16.525 6.061 26.277 -99.200 -91.000 TRP 62 1.040 4.704 12.762 15.916 -99.200 -91.000 TRP6 62 1.020 3.504 12.686 13.879 -99.200 -91.000 PHE 66 1.000 -1.301 4.733 15.424 -99.200 -91.000 TYR 74 0.840 -0.643 12.004 17.148 -99.200 -91.000 TYR 76 0.840 8.748 16.037 17.268 -99.200 -91.000 TYR 79 0.840 20.643 13.478 17.892 -99.200 -91.000 PHE 83 1.000 25.310 16.584 24.201 -99.200 -91.000 PHE 102 1.000 -0.674 -0.441 16.559 -99.200 -91.000 TYR 114 0.840 20.633 4.523 20.605 -99.200 -91.000 TYR 118 0.840 25.226 -3.343 28.489 -99.200 -91.000 HIS 120 0.900 17.089 -2.811 28.395 -99.200 -91.000 PHE 123 1.000 3.229 -1.036 24.246 -99.200 -91.000 TYR 126 0.840 -0.379 -1.831 34.884 -99.200 -91.000 TYR 129 0.840 -10.031 0.019 37.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o91A1 GLU 613 HA 0.06 -0.10 0.22 -0.75 4.29 3.72 1o91A1 GLU 613 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1o91A1 GLU 613 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1o91A1 GLU 613 HG2 0.08 0.10 -0.17 -0.04 2.34 2.31 1o91A1 GLU 613 HG3 0.09 0.00 0.07 -0.04 2.34 2.46 1o91A1 MET 614 H 0.09 0.05 0.09 -0.55 8.47 8.14 1o91A1 MET 614 HA 0.08 0.22 0.72 -0.75 4.52 4.79 1o91A1 MET 614 HB2 0.07 -0.07 0.04 -0.04 2.15 2.14 1o91A1 MET 614 HB3 0.05 0.08 0.02 -0.04 2.03 2.14 1o91A1 MET 614 HG2 0.04 -0.06 -0.01 -0.04 2.63 2.55 1o91A1 MET 614 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 1o91A1 MET 614 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1o91A1 PRO 615 HA 0.25 0.29 0.51 -0.51 4.44 4.97 1o91A1 PRO 615 HB2 0.57 -0.07 0.11 -0.04 2.28 2.85 1o91A1 PRO 615 HB3 0.46 0.03 0.05 -0.04 2.02 2.52 1o91A1 PRO 615 HG2 0.30 0.01 0.11 -0.04 2.03 2.40 1o91A1 PRO 615 HG3 0.19 0.09 0.06 -0.04 2.03 2.33 1o91A1 PRO 615 HD2 0.11 0.05 0.21 -0.04 3.68 4.01 1o91A1 PRO 615 HD3 0.11 0.23 0.27 -0.04 3.65 4.22 1o91A1 ALA 616 H 0.29 0.40 0.34 -0.55 8.40 8.88 1o91A1 ALA 616 HA 0.21 0.29 0.81 -0.75 4.34 4.89 1o91A1 ALA 616 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 1o91A1 PHE 617 H -0.13 0.63 0.41 -0.55 8.34 8.70 1o91A1 PHE 617 HA 0.13 0.09 0.49 -0.75 4.62 4.57 1o91A1 PHE 617 HB2 0.00 0.12 0.21 -0.04 3.15 3.45 1o91A1 PHE 617 HB3 0.11 -0.05 -0.27 -0.04 3.06 2.81 1o91A1 PHE 617 HD2 -0.25 -0.01 -0.25 -0.04 7.28 6.72 1o91A1 PHE 617 HE2 -0.89 0.04 -0.24 -0.04 7.38 6.24 1o91A1 PHE 617 HZ -1.54 0.04 -0.31 -0.04 7.32 5.46 1o91A1 THR 618 H 0.14 0.49 0.34 -0.55 8.28 8.71 1o91A1 THR 618 HA -0.32 0.23 0.88 -0.75 4.39 4.42 1o91A1 THR 618 HB 0.01 -0.12 0.13 -0.04 4.32 4.29 1o91A1 THR 618 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.97 1o91A1 ALA 619 H -0.12 0.70 0.36 -0.55 8.40 8.80 1o91A1 ALA 619 HA 0.06 0.29 0.94 -0.75 4.34 4.88 1o91A1 ALA 619 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.16 1o91A1 GLU 620 H 0.09 0.77 0.30 -0.55 8.60 9.21 1o91A1 GLU 620 HA 0.22 0.29 1.17 -0.75 4.29 5.22 1o91A1 GLU 620 HB2 -0.11 -0.06 0.05 -0.04 2.09 1.93 1o91A1 GLU 620 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 1o91A1 GLU 620 HG2 -0.06 0.01 -0.17 -0.04 2.34 2.07 1o91A1 GLU 620 HG3 -0.08 -0.02 -0.22 -0.04 2.34 1.97 1o91A1 LEU 621 H 0.34 0.79 0.39 -0.55 8.37 9.34 1o91A1 LEU 621 HA 0.08 -0.05 0.84 -0.75 4.35 4.47 1o91A1 LEU 621 HB2 -0.17 0.00 -0.01 -0.04 1.64 1.42 1o91A1 LEU 621 HB3 0.08 -0.04 0.16 -0.04 1.64 1.80 1o91A1 LEU 621 HG -0.10 0.00 -0.16 -0.04 1.64 1.35 1o91A1 LEU 621 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 1o91A1 LEU 621 HD23 -0.20 0.02 -0.14 -0.04 0.89 0.52 1o91A1 THR 622 H 0.02 0.11 0.19 -0.55 8.28 8.05 1o91A1 THR 622 HA 0.03 0.29 0.77 -0.75 4.39 4.73 1o91A1 THR 622 HB -0.00 -0.03 -0.03 -0.04 4.32 4.22 1o91A1 THR 622 HG23 0.10 0.02 -0.19 -0.04 1.22 1.11 1o91A1 VAL 623 H -0.07 0.06 0.02 -0.55 8.24 7.70 1o91A1 VAL 623 HA -0.13 0.22 0.88 -0.75 4.13 4.35 1o91A1 VAL 623 HB -0.07 0.13 0.00 -0.04 2.12 2.15 1o91A1 VAL 623 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 1o91A1 VAL 623 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.84 1o91A1 PRO 624 HA -0.44 0.06 0.52 -0.51 4.44 4.07 1o91A1 PRO 624 HB2 -1.55 0.05 0.08 -0.04 2.28 0.82 1o91A1 PRO 624 HB3 -1.07 -0.11 0.24 -0.04 2.02 1.04 1o91A1 PRO 624 HG2 -0.24 0.05 0.03 -0.04 2.03 1.83 1o91A1 PRO 624 HG3 -0.31 -0.02 0.10 -0.04 2.03 1.76 1o91A1 PRO 624 HD2 -0.17 0.03 0.23 -0.04 3.68 3.73 1o91A1 PRO 624 HD3 -0.33 0.30 0.21 -0.04 3.65 3.79 1o91A1 PHE 625 H -0.44 0.50 0.30 -0.55 8.34 8.15 1o91A1 PHE 625 HA 0.00 0.15 0.50 -0.75 4.62 4.52 1o91A1 PHE 625 HB2 -0.00 0.04 0.00 -0.04 3.15 3.14 1o91A1 PHE 625 HB3 0.01 0.00 0.09 -0.04 3.06 3.12 1o91A1 PHE 625 HD2 0.03 0.10 -0.06 -0.04 7.28 7.31 1o91A1 PHE 625 HE2 0.08 0.06 -0.09 -0.04 7.38 7.38 1o91A1 PHE 625 HZ 0.11 -0.07 -0.13 -0.04 7.32 7.18 1o91A1 PRO 626 HA -0.01 0.11 0.52 -0.51 4.44 4.55 1o91A1 PRO 626 HB2 -0.07 0.09 0.05 -0.04 2.28 2.31 1o91A1 PRO 626 HB3 -0.10 -0.02 0.03 -0.04 2.02 1.89 1o91A1 PRO 626 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 1o91A1 PRO 626 HG3 -0.11 -0.06 -0.01 -0.04 2.03 1.81 1o91A1 PRO 626 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 1o91A1 PRO 626 HD3 -0.07 0.12 -0.03 -0.04 3.65 3.64 1o91A1 PRO 627 HA 0.01 0.00 0.46 -0.51 4.44 4.40 1o91A1 PRO 627 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1o91A1 PRO 627 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1o91A1 PRO 627 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1o91A1 PRO 627 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1o91A1 PRO 627 HD2 -0.04 0.12 0.16 -0.04 3.68 3.88 1o91A1 PRO 627 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 1o91A1 VAL 628 H 0.01 0.05 0.16 -0.55 8.24 7.90 1o91A1 VAL 628 HA 0.01 0.10 0.63 -0.75 4.13 4.12 1o91A1 VAL 628 HB 0.02 -0.06 0.00 -0.04 2.12 2.05 1o91A1 VAL 628 HG13 0.05 0.00 -0.41 -0.04 0.97 0.57 1o91A1 VAL 628 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.84 1o91A1 GLY 629 H -0.01 0.69 0.26 -0.55 8.43 8.82 1o91A1 GLY 629 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.73 1o91A1 GLY 629 HA3 -0.03 0.02 0.38 -0.51 4.01 3.88 1o91A1 ALA 630 H -0.07 0.26 -0.27 -0.55 8.40 7.77 1o91A1 ALA 630 HA -0.18 0.11 0.58 -0.75 4.34 4.09 1o91A1 ALA 630 HB3 -0.10 0.02 -0.14 -0.04 1.41 1.15 1o91A1 PRO 631 HA 0.01 0.16 0.45 -0.51 4.44 4.55 1o91A1 PRO 631 HB2 -0.19 0.32 0.04 -0.04 2.28 2.42 1o91A1 PRO 631 HB3 -0.18 -0.01 -0.05 -0.04 2.02 1.74 1o91A1 PRO 631 HG2 -0.67 0.01 -0.02 -0.04 2.03 1.31 1o91A1 PRO 631 HG3 -1.45 -0.03 -0.07 -0.04 2.03 0.44 1o91A1 PRO 631 HD2 -0.27 0.12 0.14 -0.04 3.68 3.63 1o91A1 PRO 631 HD3 -0.38 0.08 0.12 -0.04 3.65 3.43 1o91A1 VAL 632 H 0.04 0.52 0.38 -0.55 8.24 8.62 1o91A1 VAL 632 HA -0.12 0.09 0.53 -0.75 4.13 3.88 1o91A1 VAL 632 HB -0.09 -0.09 0.14 -0.04 2.12 2.04 1o91A1 VAL 632 HG13 -0.68 -0.02 -0.19 -0.04 0.97 0.03 1o91A1 VAL 632 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.82 1o91A1 LYS 633 H -0.11 0.17 0.07 -0.55 8.42 7.99 1o91A1 LYS 633 HA 0.13 0.09 0.56 -0.75 4.32 4.35 1o91A1 LYS 633 HB2 -0.04 -0.08 0.13 -0.04 1.87 1.84 1o91A1 LYS 633 HB3 0.01 0.18 -0.01 -0.04 1.79 1.93 1o91A1 LYS 633 HG2 -0.04 -0.08 -0.66 -0.04 1.46 0.65 1o91A1 LYS 633 HG3 -0.05 0.15 -0.17 -0.04 1.46 1.35 1o91A1 LYS 633 HD2 -0.04 0.01 -0.12 -0.04 1.69 1.50 1o91A1 LYS 633 HD3 -0.06 0.06 -0.11 -0.04 1.68 1.53 1o91A1 LYS 633 HE2 -0.04 -0.07 0.01 -0.04 2.99 2.85 1o91A1 LYS 633 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.86 1o91A1 PHE 634 H 0.53 0.33 -0.02 -0.55 8.34 8.61 1o91A1 PHE 634 HA 0.12 -0.07 0.26 -0.75 4.62 4.18 1o91A1 PHE 634 HB2 0.24 -0.01 -0.04 -0.04 3.15 3.30 1o91A1 PHE 634 HB3 0.14 -0.06 -0.60 -0.04 3.06 2.50 1o91A1 PHE 634 HD2 0.24 0.06 -0.08 -0.04 7.28 7.46 1o91A1 PHE 634 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.18 1o91A1 PHE 634 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 1o91A1 ASP 635 H 0.14 0.03 0.31 -0.55 8.40 8.32 1o91A1 ASP 635 HA 0.16 0.15 0.70 -0.75 4.63 4.88 1o91A1 ASP 635 HB2 0.05 -0.04 0.04 -0.04 2.71 2.72 1o91A1 ASP 635 HB3 0.05 0.13 0.10 -0.04 2.70 2.93 1o91A1 LYS 636 H 0.12 0.61 0.24 -0.55 8.42 8.83 1o91A1 LYS 636 HA 0.06 0.13 0.83 -0.75 4.32 4.59 1o91A1 LYS 636 HB2 0.04 -0.02 0.05 -0.04 1.87 1.89 1o91A1 LYS 636 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1o91A1 LYS 636 HG2 -0.01 0.05 -0.37 -0.04 1.46 1.09 1o91A1 LYS 636 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1o91A1 LYS 636 HD2 -0.17 -0.04 -0.08 -0.04 1.69 1.36 1o91A1 LYS 636 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.54 1o91A1 LYS 636 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1o91A1 LYS 636 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 1o91A1 LEU 637 H 0.07 0.19 0.22 -0.55 8.37 8.30 1o91A1 LEU 637 HA 0.09 0.24 0.93 -0.75 4.35 4.85 1o91A1 LEU 637 HB2 0.06 -0.02 0.10 -0.04 1.64 1.74 1o91A1 LEU 637 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.61 1o91A1 LEU 637 HG 0.13 0.09 -0.01 -0.04 1.64 1.81 1o91A1 LEU 637 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 1o91A1 LEU 637 HD23 0.27 0.00 -0.15 -0.04 0.89 0.98 1o91A1 LEU 638 H 0.07 0.60 0.44 -0.55 8.37 8.92 1o91A1 LEU 638 HA 0.05 0.15 0.80 -0.75 4.35 4.59 1o91A1 LEU 638 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 1o91A1 LEU 638 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 1o91A1 LEU 638 HG -0.03 0.03 -0.13 -0.04 1.64 1.46 1o91A1 LEU 638 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1o91A1 LEU 638 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1o91A1 TYR 639 H 0.13 0.26 0.33 -0.55 8.29 8.47 1o91A1 TYR 639 HA 0.04 0.11 0.48 -0.75 4.56 4.45 1o91A1 TYR 639 HB2 0.00 0.15 -0.15 -0.04 3.06 3.02 1o91A1 TYR 639 HB3 0.01 -0.08 -0.06 -0.04 2.98 2.81 1o91A1 TYR 639 HD2 0.03 0.06 -0.09 -0.04 7.15 7.11 1o91A1 TYR 639 HE2 0.03 0.06 0.06 -0.04 6.85 6.95 1o91A1 ASN 640 H -0.87 0.15 0.06 -0.55 8.53 7.32 1o91A1 ASN 640 HA 0.05 0.21 0.76 -0.75 4.76 5.03 1o91A1 ASN 640 HB2 0.05 0.05 -0.25 -0.04 2.88 2.68 1o91A1 ASN 640 HB3 -0.06 -0.00 0.14 -0.04 2.79 2.82 1o91A1 ASN 640 HD21 0.03 0.49 0.11 -0.04 7.03 7.62 1o91A1 ASN 640 HD22 0.03 -0.04 0.07 -0.04 7.74 7.77 1o91A1 GLY 641 H -0.51 0.40 0.30 -0.55 8.43 8.07 1o91A1 GLY 641 HA2 -0.20 -0.01 0.54 -0.51 4.01 3.83 1o91A1 GLY 641 HA3 0.02 0.22 0.48 -0.51 4.01 4.22 1o91A1 ARG 642 H -0.01 0.14 0.19 -0.55 8.46 8.23 1o91A1 ARG 642 HA 0.01 0.04 0.31 -0.75 4.34 3.95 1o91A1 ARG 642 HB2 0.10 0.17 0.09 -0.04 1.90 2.22 1o91A1 ARG 642 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 1o91A1 ARG 642 HG2 0.05 0.02 -0.10 -0.04 1.67 1.59 1o91A1 ARG 642 HG3 0.09 -0.07 -0.86 -0.04 1.67 0.79 1o91A1 ARG 642 HD2 0.08 0.35 0.05 -0.04 3.22 3.66 1o91A1 ARG 642 HD3 0.12 -0.14 -0.08 -0.04 3.22 3.09 1o91A1 GLN 643 H -0.02 0.37 -0.78 -0.55 8.47 7.49 1o91A1 GLN 643 HA -0.00 0.02 0.28 -0.75 4.36 3.90 1o91A1 GLN 643 HB2 -0.03 0.11 -0.10 -0.04 2.15 2.10 1o91A1 GLN 643 HB3 -0.04 -0.00 0.19 -0.04 2.02 2.13 1o91A1 GLN 643 HG2 -0.04 0.06 0.10 -0.04 2.40 2.48 1o91A1 GLN 643 HG3 -0.04 -0.10 -0.09 -0.04 2.39 2.13 1o91A1 GLN 643 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1o91A1 GLN 643 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 1o91A1 ASN 644 H 0.06 0.14 -0.29 -0.55 8.53 7.90 1o91A1 ASN 644 HA -0.17 0.19 0.57 -0.75 4.76 4.59 1o91A1 ASN 644 HB2 0.01 -0.08 -0.03 -0.04 2.88 2.73 1o91A1 ASN 644 HB3 -0.82 0.14 0.10 -0.04 2.79 2.17 1o91A1 ASN 644 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.84 1o91A1 ASN 644 HD22 -0.11 0.09 -0.15 -0.04 7.74 7.52 1o91A1 TYR 645 H 0.03 0.03 -0.27 -0.55 8.29 7.53 1o91A1 TYR 645 HA -0.22 0.28 0.85 -0.75 4.56 4.71 1o91A1 TYR 645 HB2 -1.33 -0.04 -0.12 -0.04 3.06 1.53 1o91A1 TYR 645 HB3 -0.37 -0.05 -0.01 -0.04 2.98 2.50 1o91A1 TYR 645 HD2 -0.21 -0.03 -0.36 -0.04 7.15 6.51 1o91A1 TYR 645 HE2 0.27 0.20 -0.27 -0.04 6.85 7.01 1o91A1 ASN 646 H -0.74 0.49 0.10 -0.55 8.53 7.84 1o91A1 ASN 646 HA -0.26 0.30 0.99 -0.75 4.76 5.04 1o91A1 ASN 646 HB2 -0.22 0.14 -0.07 -0.04 2.88 2.69 1o91A1 ASN 646 HB3 -0.27 -0.13 0.14 -0.04 2.79 2.50 1o91A1 ASN 646 HD21 -0.09 -0.00 -0.02 -0.04 7.03 6.87 1o91A1 ASN 646 HD22 -0.12 0.07 -0.04 -0.04 7.74 7.61 1o91A1 PRO 647 HA 0.07 0.23 0.34 -0.51 4.44 4.58 1o91A1 PRO 647 HB2 0.02 -0.02 0.01 -0.04 2.28 2.26 1o91A1 PRO 647 HB3 0.13 0.15 0.16 -0.04 2.02 2.42 1o91A1 PRO 647 HG2 0.06 0.03 0.09 -0.04 2.03 2.16 1o91A1 PRO 647 HG3 0.21 0.05 0.00 -0.04 2.03 2.25 1o91A1 PRO 647 HD2 -0.07 0.06 0.20 -0.04 3.68 3.83 1o91A1 PRO 647 HD3 -0.07 0.34 0.20 -0.04 3.65 4.08 1o91A1 GLN 648 H -0.11 0.07 -0.34 -0.55 8.47 7.54 1o91A1 GLN 648 HA -0.05 0.15 0.46 -0.75 4.36 4.17 1o91A1 GLN 648 HB2 -0.09 -0.02 -0.02 -0.04 2.15 1.98 1o91A1 GLN 648 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1o91A1 GLN 648 HG2 -0.05 -0.04 -0.01 -0.04 2.40 2.26 1o91A1 GLN 648 HG3 -0.05 0.01 0.00 -0.04 2.39 2.31 1o91A1 GLN 648 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1o91A1 GLN 648 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 1o91A1 THR 649 H -0.18 0.24 -0.28 -0.55 8.28 7.51 1o91A1 THR 649 HA -0.12 0.28 0.97 -0.75 4.39 4.77 1o91A1 THR 649 HB -0.16 0.02 0.04 -0.04 4.32 4.18 1o91A1 THR 649 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.88 1o91A1 GLY 650 H -0.22 0.51 0.12 -0.55 8.43 8.29 1o91A1 GLY 650 HA2 0.26 -0.03 0.28 -0.51 4.01 4.01 1o91A1 GLY 650 HA3 0.13 0.19 0.22 -0.51 4.01 4.04 1o91A1 ILE 651 H -0.20 0.01 -0.29 -0.55 8.25 7.22 1o91A1 ILE 651 HA 0.27 0.28 0.92 -0.75 4.18 4.90 1o91A1 ILE 651 HB -0.12 -0.07 -0.06 -0.04 1.89 1.59 1o91A1 ILE 651 HG12 -0.30 0.00 -0.23 -0.04 1.49 0.92 1o91A1 ILE 651 HG13 -0.21 0.17 -0.38 -0.04 1.21 0.74 1o91A1 ILE 651 HG23 0.05 -0.02 -0.36 -0.04 0.93 0.56 1o91A1 ILE 651 HD13 -0.29 -0.01 -0.10 -0.04 0.88 0.44 1o91A1 PHE 652 H 0.40 0.71 0.32 -0.55 8.34 9.22 1o91A1 PHE 652 HA -0.05 0.22 0.84 -0.75 4.62 4.87 1o91A1 PHE 652 HB2 0.04 -0.03 -0.05 -0.04 3.15 3.06 1o91A1 PHE 652 HB3 0.21 0.00 0.15 -0.04 3.06 3.38 1o91A1 PHE 652 HD2 -0.05 -0.06 -0.33 -0.04 7.28 6.80 1o91A1 PHE 652 HE2 -0.15 -0.06 -0.28 -0.04 7.38 6.85 1o91A1 PHE 652 HZ 0.19 -0.03 -0.20 -0.04 7.32 7.23 1o91A1 THR 653 H -0.55 0.74 0.22 -0.55 8.28 8.14 1o91A1 THR 653 HA -0.17 0.27 0.94 -0.75 4.39 4.68 1o91A1 THR 653 HB -0.25 0.01 0.08 -0.04 4.32 4.12 1o91A1 THR 653 HG23 -0.11 0.03 -0.17 -0.04 1.22 0.93 1o91A1 CYS 654 H -0.13 0.72 0.12 -0.55 8.50 8.66 1o91A1 CYS 654 HA -0.22 0.00 0.38 -0.75 4.58 4.00 1o91A1 CYS 654 HB2 -0.03 -0.01 -0.10 -0.04 2.97 2.79 1o91A1 CYS 654 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99 1o91A1 GLU 655 H -0.00 0.03 0.17 -0.55 8.60 8.25 1o91A1 GLU 655 HA -0.02 0.13 0.81 -0.75 4.29 4.46 1o91A1 GLU 655 HB2 -0.06 0.09 -0.01 -0.04 2.09 2.07 1o91A1 GLU 655 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 1o91A1 GLU 655 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1o91A1 GLU 655 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1o91A1 VAL 656 H 0.16 -0.00 0.12 -0.55 8.24 7.97 1o91A1 VAL 656 HA 0.10 0.23 0.83 -0.75 4.13 4.53 1o91A1 VAL 656 HB 0.22 -0.07 0.15 -0.04 2.12 2.37 1o91A1 VAL 656 HG13 0.09 0.05 -0.06 -0.04 0.97 1.01 1o91A1 VAL 656 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 1o91A1 PRO 657 HA 0.18 0.12 0.36 -0.51 4.44 4.58 1o91A1 PRO 657 HB2 0.09 0.06 0.09 -0.04 2.28 2.47 1o91A1 PRO 657 HB3 0.09 0.00 0.19 -0.04 2.02 2.26 1o91A1 PRO 657 HG2 0.06 0.03 0.12 -0.04 2.03 2.20 1o91A1 PRO 657 HG3 0.07 0.02 0.09 -0.04 2.03 2.17 1o91A1 PRO 657 HD2 0.08 0.11 0.22 -0.04 3.68 4.05 1o91A1 PRO 657 HD3 0.08 0.32 0.34 -0.04 3.65 4.34 1o91A1 GLY 658 H 0.23 0.60 0.39 -0.55 8.43 9.10 1o91A1 GLY 658 HA2 0.12 -0.05 0.41 -0.51 4.01 3.98 1o91A1 GLY 658 HA3 0.07 0.23 0.85 -0.51 4.01 4.66 1o91A1 VAL 659 H 0.06 0.58 0.34 -0.55 8.24 8.67 1o91A1 VAL 659 HA 0.16 0.15 0.87 -0.75 4.13 4.56 1o91A1 VAL 659 HB 0.10 -0.10 0.22 -0.04 2.12 2.30 1o91A1 VAL 659 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 1o91A1 VAL 659 HG23 0.20 0.01 0.01 -0.04 0.95 1.13 1o91A1 TYR 660 H 0.23 0.76 0.45 -0.55 8.29 9.18 1o91A1 TYR 660 HA -0.21 0.18 1.14 -0.75 4.56 4.92 1o91A1 TYR 660 HB2 0.05 0.04 0.04 -0.04 3.06 3.15 1o91A1 TYR 660 HB3 -0.74 0.00 -0.05 -0.04 2.98 2.15 1o91A1 TYR 660 HD2 -0.18 0.04 -0.33 -0.04 7.15 6.64 1o91A1 TYR 660 HE2 0.22 0.05 -0.17 -0.04 6.85 6.90 1o91A1 TYR 661 H -0.51 0.58 0.37 -0.55 8.29 8.18 1o91A1 TYR 661 HA -0.22 0.26 1.06 -0.75 4.56 4.92 1o91A1 TYR 661 HB2 -0.33 -0.02 -0.05 -0.04 3.06 2.62 1o91A1 TYR 661 HB3 -1.02 -0.00 0.09 -0.04 2.98 2.01 1o91A1 TYR 661 HD2 -0.35 -0.03 -0.19 -0.04 7.15 6.54 1o91A1 TYR 661 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.59 1o91A1 PHE 662 H -0.43 0.62 0.38 -0.55 8.34 8.36 1o91A1 PHE 662 HA -0.49 0.28 1.15 -0.75 4.62 4.81 1o91A1 PHE 662 HB2 -0.11 -0.06 0.07 -0.04 3.15 3.00 1o91A1 PHE 662 HB3 0.06 0.06 0.04 -0.04 3.06 3.17 1o91A1 PHE 662 HD2 -0.20 0.10 -0.13 -0.04 7.28 7.01 1o91A1 PHE 662 HE2 -0.30 -0.00 -0.18 -0.04 7.38 6.86 1o91A1 PHE 662 HZ -0.33 0.01 -0.20 -0.04 7.32 6.76 1o91A1 ALA 663 H -0.17 0.65 0.35 -0.55 8.40 8.68 1o91A1 ALA 663 HA -0.32 0.23 1.06 -0.75 4.34 4.55 1o91A1 ALA 663 HB3 -0.19 -0.01 -0.01 -0.04 1.41 1.16 1o91A1 TYR 664 H -0.66 0.71 0.40 -0.55 8.29 8.19 1o91A1 TYR 664 HA -0.10 0.17 0.82 -0.75 4.56 4.70 1o91A1 TYR 664 HB2 -0.06 0.10 0.11 -0.04 3.06 3.17 1o91A1 TYR 664 HB3 0.01 -0.00 -0.07 -0.04 2.98 2.87 1o91A1 TYR 664 HD2 -0.05 0.01 -0.34 -0.04 7.15 6.73 1o91A1 TYR 664 HE2 -0.07 0.01 -0.30 -0.04 6.85 6.46 1o91A1 HIS 665 H 0.18 0.60 0.31 -0.55 8.41 8.96 1o91A1 HIS 665 HA 0.03 0.20 1.00 -0.75 4.63 5.11 1o91A1 HIS 665 HB2 0.05 -0.06 0.15 -0.04 3.26 3.36 1o91A1 HIS 665 HB3 -0.04 0.04 0.01 -0.04 3.20 3.18 1o91A1 HIS 665 HD2 0.01 -0.02 -0.21 -0.04 6.97 6.71 1o91A1 HIS 665 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 1o91A1 VAL 666 H 0.12 0.74 0.35 -0.55 8.24 8.91 1o91A1 VAL 666 HA 0.17 0.14 1.17 -0.75 4.13 4.86 1o91A1 VAL 666 HB 0.15 0.07 -0.01 -0.04 2.12 2.29 1o91A1 VAL 666 HG13 0.23 -0.02 -0.20 -0.04 0.97 0.94 1o91A1 VAL 666 HG23 0.17 -0.00 -0.06 -0.04 0.95 1.01 1o91A1 HIS 667 H 0.21 0.25 0.25 -0.55 8.41 8.57 1o91A1 HIS 667 HA 0.15 0.20 0.96 -0.75 4.63 5.19 1o91A1 HIS 667 HB2 0.21 0.27 0.07 -0.04 3.26 3.77 1o91A1 HIS 667 HB3 0.24 -0.05 -0.01 -0.04 3.20 3.34 1o91A1 HIS 667 HD2 0.15 0.06 -0.43 -0.04 6.97 6.71 1o91A1 HIS 667 HE1 0.09 -0.03 -0.15 -0.04 7.75 7.62 1o91A1 CYS 668 H 0.26 0.67 0.28 -0.55 8.50 9.16 1o91A1 CYS 668 HA 0.19 0.39 0.96 -0.75 4.58 5.37 1o91A1 CYS 668 HB2 0.13 0.02 -0.24 -0.04 2.97 2.84 1o91A1 CYS 668 HB3 0.16 -0.09 -0.07 -0.04 2.97 2.93 1o91A1 LYS 669 H 0.14 0.69 0.26 -0.55 8.42 8.95 1o91A1 LYS 669 HA 0.01 0.02 0.52 -0.75 4.32 4.12 1o91A1 LYS 669 HB2 -0.21 0.07 -0.20 -0.04 1.87 1.49 1o91A1 LYS 669 HB3 -0.29 0.02 -0.09 -0.04 1.79 1.38 1o91A1 LYS 669 HG2 -0.18 0.03 -0.19 -0.04 1.46 1.07 1o91A1 LYS 669 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1o91A1 LYS 669 HD2 -0.49 -0.02 -0.07 -0.04 1.69 1.07 1o91A1 LYS 669 HD3 -1.47 0.01 -0.10 -0.04 1.68 0.08 1o91A1 LYS 669 HE2 -0.21 0.01 -0.06 -0.04 2.99 2.69 1o91A1 LYS 669 HE3 -0.13 0.02 -0.08 -0.04 2.99 2.76 1o91A1 GLY 670 H -2.08 0.11 0.04 -0.55 8.43 5.95 1o91A1 GLY 670 HA2 -0.59 -0.00 0.35 -0.51 4.01 3.26 1o91A1 GLY 670 HA3 -0.28 0.16 0.43 -0.51 4.01 3.82 1o91A1 GLY 671 H -0.41 0.26 -0.71 -0.55 8.43 7.02 1o91A1 GLY 671 HA2 -0.02 0.04 0.42 -0.51 4.01 3.94 1o91A1 GLY 671 HA3 -0.07 0.12 0.31 -0.51 4.01 3.86 1o91A1 ASN 672 H 0.08 0.18 0.19 -0.55 8.53 8.43 1o91A1 ASN 672 HA 0.04 0.03 0.55 -0.75 4.76 4.63 1o91A1 ASN 672 HB2 0.17 0.09 0.18 -0.04 2.88 3.28 1o91A1 ASN 672 HB3 0.05 0.11 0.11 -0.04 2.79 3.02 1o91A1 ASN 672 HD21 0.11 0.01 0.06 -0.04 7.03 7.16 1o91A1 ASN 672 HD22 0.17 0.09 0.07 -0.04 7.74 8.02 1o91A1 VAL 673 H -0.03 0.64 0.28 -0.55 8.24 8.57 1o91A1 VAL 673 HA 0.21 0.20 0.66 -0.75 4.13 4.45 1o91A1 VAL 673 HB 0.15 0.05 -0.47 -0.04 2.12 1.80 1o91A1 VAL 673 HG13 0.11 0.00 -0.13 -0.04 0.97 0.91 1o91A1 VAL 673 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 1o91A1 TRP 674 H 0.40 0.66 0.22 -0.55 7.97 8.71 1o91A1 TRP 674 HA 0.35 0.27 1.08 -0.75 4.62 5.56 1o91A1 TRP 674 HB2 0.36 -0.07 -0.04 -0.04 3.23 3.45 1o91A1 TRP 674 HB3 0.16 -0.03 0.21 -0.04 3.23 3.53 1o91A1 TRP 674 HD1 0.24 0.12 -0.09 -0.04 7.22 7.45 1o91A1 TRP 674 HE1 -0.13 -0.03 -0.12 -0.04 10.20 9.89 1o91A1 TRP 674 HE3 0.04 -0.09 -0.01 -0.04 7.59 7.49 1o91A1 TRP 674 HZ2 -0.74 0.01 -0.07 -0.04 7.44 6.60 1o91A1 TRP 674 HZ3 0.01 -0.01 -0.11 -0.04 7.13 6.98 1o91A1 TRP 674 HH2 -0.10 0.02 -0.06 -0.04 7.19 7.01 1o91A1 VAL 675 H 0.17 0.66 0.33 -0.55 8.24 8.85 1o91A1 VAL 675 HA -0.14 0.25 1.00 -0.75 4.13 4.49 1o91A1 VAL 675 HB -0.12 -0.03 -0.07 -0.04 2.12 1.87 1o91A1 VAL 675 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 1o91A1 VAL 675 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1o91A1 ALA 676 H -0.17 0.50 0.34 -0.55 8.40 8.53 1o91A1 ALA 676 HA -0.37 0.31 1.11 -0.75 4.34 4.64 1o91A1 ALA 676 HB3 -0.68 -0.01 -0.03 -0.04 1.41 0.64 1o91A1 LEU 677 H -0.42 0.51 0.31 -0.55 8.37 8.23 1o91A1 LEU 677 HA -0.41 0.22 0.81 -0.75 4.35 4.21 1o91A1 LEU 677 HB2 -0.33 -0.02 -0.01 -0.04 1.64 1.24 1o91A1 LEU 677 HB3 -0.23 -0.11 0.16 -0.04 1.64 1.42 1o91A1 LEU 677 HG -0.30 0.07 -0.24 -0.04 1.64 1.14 1o91A1 LEU 677 HD13 -0.29 0.03 -0.14 -0.04 0.93 0.49 1o91A1 LEU 677 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 1o91A1 PHE 678 H -0.41 0.78 0.36 -0.55 8.34 8.52 1o91A1 PHE 678 HA -0.42 0.15 0.96 -0.75 4.62 4.55 1o91A1 PHE 678 HB2 -1.83 -0.02 -0.05 -0.04 3.15 1.20 1o91A1 PHE 678 HB3 -0.69 0.15 -0.34 -0.04 3.06 2.14 1o91A1 PHE 678 HD2 -0.30 0.06 -0.47 -0.04 7.28 6.53 1o91A1 PHE 678 HE2 -0.15 0.08 -0.16 -0.04 7.38 7.11 1o91A1 PHE 678 HZ -0.12 -0.03 -0.15 -0.04 7.32 6.98 1o91A1 LYS 679 H -0.15 0.69 0.14 -0.55 8.42 8.55 1o91A1 LYS 679 HA -0.12 0.22 0.85 -0.75 4.32 4.52 1o91A1 LYS 679 HB2 -0.11 -0.01 -0.01 -0.04 1.87 1.71 1o91A1 LYS 679 HB3 -0.06 -0.03 0.19 -0.04 1.79 1.85 1o91A1 LYS 679 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 1o91A1 LYS 679 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1o91A1 LYS 679 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1o91A1 LYS 679 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1o91A1 LYS 679 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1o91A1 LYS 679 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1o91A1 ASN 680 H 0.06 0.91 0.25 -0.55 8.53 9.20 1o91A1 ASN 680 HA 0.16 0.04 0.37 -0.75 4.76 4.58 1o91A1 ASN 680 HB2 0.04 0.15 0.13 -0.04 2.88 3.16 1o91A1 ASN 680 HB3 0.06 -0.00 0.21 -0.04 2.79 3.02 1o91A1 ASN 680 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.01 1o91A1 ASN 680 HD22 0.03 0.04 -0.06 -0.04 7.74 7.71 1o91A1 ASN 681 H 0.08 0.11 0.23 -0.55 8.53 8.41 1o91A1 ASN 681 HA 0.19 0.24 0.81 -0.75 4.76 5.25 1o91A1 ASN 681 HB2 0.07 -0.01 0.07 -0.04 2.88 2.96 1o91A1 ASN 681 HB3 0.09 0.01 0.14 -0.04 2.79 2.99 1o91A1 ASN 681 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 1o91A1 ASN 681 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1o91A1 GLU 682 H 0.07 0.53 -0.09 -0.55 8.60 8.57 1o91A1 GLU 682 HA -0.00 0.24 0.89 -0.75 4.29 4.66 1o91A1 GLU 682 HB2 -0.00 -0.08 0.04 -0.04 2.09 2.01 1o91A1 GLU 682 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1o91A1 GLU 682 HG2 -0.11 0.15 -0.21 -0.04 2.34 2.13 1o91A1 GLU 682 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 1o91A1 PRO 683 HA -1.38 0.07 0.40 -0.51 4.44 3.03 1o91A1 PRO 683 HB2 -0.65 -0.00 0.04 -0.04 2.28 1.63 1o91A1 PRO 683 HB3 -1.21 0.01 -0.05 -0.04 2.02 0.73 1o91A1 PRO 683 HG2 -0.11 0.01 0.03 -0.04 2.03 1.92 1o91A1 PRO 683 HG3 -0.55 0.07 -0.06 -0.04 2.03 1.45 1o91A1 PRO 683 HD2 -0.14 0.06 0.19 -0.04 3.68 3.75 1o91A1 PRO 683 HD3 -0.04 0.32 0.29 -0.04 3.65 4.17 1o91A1 MET 684 H -0.54 0.71 0.44 -0.55 8.47 8.54 1o91A1 MET 684 HA -0.21 0.13 0.72 -0.75 4.52 4.40 1o91A1 MET 684 HB2 -0.22 0.03 0.04 -0.04 2.15 1.96 1o91A1 MET 684 HB3 -0.12 -0.05 0.03 -0.04 2.03 1.84 1o91A1 MET 684 HG2 -0.25 0.06 0.03 -0.04 2.63 2.43 1o91A1 MET 684 HG3 -0.13 -0.05 -0.09 -0.04 2.56 2.25 1o91A1 MET 684 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.01 1o91A1 MET 685 H -0.44 0.27 0.20 -0.55 8.47 7.96 1o91A1 MET 685 HA -0.11 0.16 0.78 -0.75 4.52 4.59 1o91A1 MET 685 HB2 -0.05 0.09 -0.16 -0.04 2.15 1.99 1o91A1 MET 685 HB3 -0.06 -0.10 0.03 -0.04 2.03 1.86 1o91A1 MET 685 HG2 0.12 -0.01 -0.30 -0.04 2.63 2.39 1o91A1 MET 685 HG3 0.05 0.04 0.07 -0.04 2.56 2.68 1o91A1 MET 685 HE3 0.02 0.03 0.09 -0.04 2.10 2.20 1o91A1 TYR 686 H 0.11 0.21 0.16 -0.55 8.29 8.22 1o91A1 TYR 686 HA -0.09 0.26 1.10 -0.75 4.56 5.08 1o91A1 TYR 686 HB2 0.14 -0.02 0.11 -0.04 3.06 3.24 1o91A1 TYR 686 HB3 0.36 0.01 -0.07 -0.04 2.98 3.24 1o91A1 TYR 686 HD2 -0.24 0.04 -0.09 -0.04 7.15 6.82 1o91A1 TYR 686 HE2 -0.28 0.02 -0.09 -0.04 6.85 6.46 1o91A1 THR 687 H 0.20 0.80 0.36 -0.55 8.28 9.09 1o91A1 THR 687 HA 0.26 0.16 0.97 -0.75 4.39 5.03 1o91A1 THR 687 HB 0.25 -0.04 -0.01 -0.04 4.32 4.48 1o91A1 THR 687 HG23 0.20 -0.00 -0.21 -0.04 1.22 1.17 1o91A1 TYR 688 H 0.32 0.24 0.20 -0.55 8.29 8.49 1o91A1 TYR 688 HA 0.31 0.37 1.15 -0.75 4.56 5.64 1o91A1 TYR 688 HB2 0.30 -0.01 -0.13 -0.04 3.06 3.18 1o91A1 TYR 688 HB3 0.11 -0.02 0.04 -0.04 2.98 3.07 1o91A1 TYR 688 HD2 0.15 0.03 -0.07 -0.04 7.15 7.22 1o91A1 TYR 688 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.62 1o91A1 ASP 689 H -0.44 0.58 0.30 -0.55 8.40 8.29 1o91A1 ASP 689 HA -0.17 0.12 0.69 -0.75 4.63 4.51 1o91A1 ASP 689 HB2 0.02 0.05 -0.24 -0.04 2.71 2.50 1o91A1 ASP 689 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.55 1o91A1 GLU 690 H -0.14 0.22 0.11 -0.55 8.60 8.24 1o91A1 GLU 690 HA -0.13 0.05 0.87 -0.75 4.29 4.33 1o91A1 GLU 690 HB2 -0.03 0.03 0.04 -0.04 2.09 2.09 1o91A1 GLU 690 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 1o91A1 GLU 690 HG2 -0.06 0.02 -0.10 -0.04 2.34 2.15 1o91A1 GLU 690 HG3 -0.13 -0.04 -0.09 -0.04 2.34 2.03 1o91A1 TYR 691 H 0.15 0.06 -0.05 -0.55 8.29 7.90 1o91A1 TYR 691 HA 0.03 0.10 0.22 -0.75 4.56 4.15 1o91A1 TYR 691 HB2 0.04 0.06 -0.44 -0.04 3.06 2.68 1o91A1 TYR 691 HB3 0.03 -0.01 -0.10 -0.04 2.98 2.87 1o91A1 TYR 691 HD2 0.04 0.14 -0.22 -0.04 7.15 7.07 1o91A1 TYR 691 HE2 0.01 0.18 -0.07 -0.04 6.85 6.92 1o91A1 LYS 692 H -0.05 0.28 0.11 -0.55 8.42 8.19 1o91A1 LYS 692 HA -0.12 0.09 0.60 -0.75 4.32 4.14 1o91A1 LYS 692 HB2 -0.00 0.09 0.18 -0.04 1.87 2.10 1o91A1 LYS 692 HB3 -0.10 0.01 0.02 -0.04 1.79 1.68 1o91A1 LYS 692 HG2 0.01 0.02 0.08 -0.04 1.46 1.54 1o91A1 LYS 692 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 1o91A1 LYS 692 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1o91A1 LYS 692 HD3 -0.04 0.03 -0.18 -0.04 1.68 1.46 1o91A1 LYS 692 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1o91A1 LYS 692 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 1o91A1 LYS 693 H -0.19 0.26 0.07 -0.55 8.42 8.00 1o91A1 LYS 693 HA -0.28 -0.04 0.26 -0.75 4.32 3.51 1o91A1 LYS 693 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 1o91A1 LYS 693 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1o91A1 LYS 693 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 1o91A1 LYS 693 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1o91A1 LYS 693 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1o91A1 LYS 693 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1o91A1 LYS 693 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 1o91A1 LYS 693 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1o91A1 GLY 694 H -0.74 -0.02 -0.05 -0.55 8.43 7.07 1o91A1 GLY 694 HA2 0.03 -0.07 0.31 -0.51 4.01 3.77 1o91A1 GLY 694 HA3 -0.22 0.08 0.53 -0.51 4.01 3.90 1o91A1 PHE 695 H -0.15 0.52 0.05 -0.55 8.34 8.21 1o91A1 PHE 695 HA -0.02 0.10 0.94 -0.75 4.62 4.89 1o91A1 PHE 695 HB2 -0.09 -0.02 0.04 -0.04 3.15 3.04 1o91A1 PHE 695 HB3 -0.03 0.03 0.01 -0.04 3.06 3.04 1o91A1 PHE 695 HD2 -0.08 0.06 -0.24 -0.04 7.28 6.98 1o91A1 PHE 695 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 1o91A1 PHE 695 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.18 1o91A1 LEU 696 H 0.08 0.10 0.14 -0.55 8.37 8.14 1o91A1 LEU 696 HA 0.09 0.12 0.55 -0.75 4.35 4.36 1o91A1 LEU 696 HB2 -0.07 -0.03 0.10 -0.04 1.64 1.60 1o91A1 LEU 696 HB3 0.04 -0.02 0.12 -0.04 1.64 1.73 1o91A1 LEU 696 HG 0.11 0.07 -0.20 -0.04 1.64 1.58 1o91A1 LEU 696 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 1o91A1 LEU 696 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 1o91A1 ASP 697 H 0.19 0.43 0.43 -0.55 8.40 8.91 1o91A1 ASP 697 HA 0.14 0.17 0.81 -0.75 4.63 5.00 1o91A1 ASP 697 HB2 0.11 0.06 -0.08 -0.04 2.71 2.77 1o91A1 ASP 697 HB3 0.13 -0.05 0.02 -0.04 2.70 2.76 1o91A1 GLN 698 H 0.10 0.28 0.23 -0.55 8.47 8.53 1o91A1 GLN 698 HA 0.05 0.23 0.91 -0.75 4.36 4.79 1o91A1 GLN 698 HB2 0.05 -0.00 -0.30 -0.04 2.15 1.85 1o91A1 GLN 698 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.92 1o91A1 GLN 698 HG2 -0.08 0.07 -0.08 -0.04 2.40 2.27 1o91A1 GLN 698 HG3 -0.73 -0.01 -0.28 -0.04 2.39 1.33 1o91A1 GLN 698 HE21 0.01 -0.01 -0.11 -0.04 6.97 6.82 1o91A1 GLN 698 HE22 0.03 -0.02 -0.21 -0.04 7.69 7.46 1o91A1 ALA 699 H 0.04 0.71 0.35 -0.55 8.40 8.95 1o91A1 ALA 699 HA 0.05 0.12 0.81 -0.75 4.34 4.57 1o91A1 ALA 699 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 1o91A1 SER 700 H 0.01 0.21 0.22 -0.55 8.46 8.35 1o91A1 SER 700 HA -0.15 0.22 1.09 -0.75 4.49 4.89 1o91A1 SER 700 HB2 -0.05 -0.04 0.02 -0.04 3.95 3.84 1o91A1 SER 700 HB3 -0.34 0.11 0.25 -0.04 3.93 3.90 1o91A1 GLY 701 H -0.87 0.61 0.43 -0.55 8.43 8.05 1o91A1 GLY 701 HA2 -0.31 0.09 0.57 -0.51 4.01 3.85 1o91A1 GLY 701 HA3 -0.80 0.04 0.30 -0.51 4.01 3.03 1o91A1 SER 702 H -0.19 0.36 0.25 -0.55 8.46 8.33 1o91A1 SER 702 HA -0.31 0.24 0.72 -0.75 4.49 4.39 1o91A1 SER 702 HB2 -0.48 0.08 0.17 -0.04 3.95 3.68 1o91A1 SER 702 HB3 -0.22 0.01 -0.02 -0.04 3.93 3.67 1o91A1 ALA 703 H -0.32 0.58 0.38 -0.55 8.40 8.50 1o91A1 ALA 703 HA 0.04 0.08 0.68 -0.75 4.34 4.39 1o91A1 ALA 703 HB3 0.03 0.04 -0.11 -0.04 1.41 1.33 1o91A1 VAL 704 H 0.10 0.18 0.21 -0.55 8.24 8.19 1o91A1 VAL 704 HA 0.15 0.33 1.01 -0.75 4.13 4.87 1o91A1 VAL 704 HB 0.10 -0.03 0.18 -0.04 2.12 2.33 1o91A1 VAL 704 HG13 0.10 0.00 -0.11 -0.04 0.97 0.92 1o91A1 VAL 704 HG23 0.17 -0.01 -0.02 -0.04 0.95 1.05 1o91A1 LEU 705 H 0.18 0.67 0.34 -0.55 8.37 9.01 1o91A1 LEU 705 HA 0.11 0.14 0.87 -0.75 4.35 4.72 1o91A1 LEU 705 HB2 0.29 -0.03 -0.07 -0.04 1.64 1.78 1o91A1 LEU 705 HB3 0.12 0.07 -0.09 -0.04 1.64 1.69 1o91A1 LEU 705 HG 0.13 -0.07 -0.62 -0.04 1.64 1.04 1o91A1 LEU 705 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.62 1o91A1 LEU 705 HD23 0.01 0.05 -0.04 -0.04 0.89 0.87 1o91A1 LEU 706 H 0.10 0.18 0.15 -0.55 8.37 8.26 1o91A1 LEU 706 HA 0.17 0.11 0.73 -0.75 4.35 4.61 1o91A1 LEU 706 HB2 0.10 -0.02 0.07 -0.04 1.64 1.75 1o91A1 LEU 706 HB3 0.08 -0.01 0.17 -0.04 1.64 1.84 1o91A1 LEU 706 HG 0.10 0.03 -0.29 -0.04 1.64 1.44 1o91A1 LEU 706 HD13 0.12 0.02 -0.11 -0.04 0.93 0.92 1o91A1 LEU 706 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.87 1o91A1 LEU 707 H 0.26 0.80 0.40 -0.55 8.37 9.29 1o91A1 LEU 707 HA 0.11 0.16 0.99 -0.75 4.35 4.85 1o91A1 LEU 707 HB2 0.16 0.04 -0.00 -0.04 1.64 1.79 1o91A1 LEU 707 HB3 0.07 0.02 -0.04 -0.04 1.64 1.64 1o91A1 LEU 707 HG 0.24 0.05 -0.32 -0.04 1.64 1.57 1o91A1 LEU 707 HD13 -0.12 0.00 -0.19 -0.04 0.93 0.58 1o91A1 LEU 707 HD23 0.09 0.03 -0.23 -0.04 0.89 0.75 1o91A1 ARG 708 H 0.07 0.17 0.16 -0.55 8.46 8.30 1o91A1 ARG 708 HA 0.08 0.15 0.86 -0.75 4.34 4.68 1o91A1 ARG 708 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1o91A1 ARG 708 HB3 0.05 0.09 0.08 -0.04 1.80 1.97 1o91A1 ARG 708 HG2 0.06 0.03 -0.11 -0.04 1.67 1.61 1o91A1 ARG 708 HG3 0.06 -0.05 -0.23 -0.04 1.67 1.41 1o91A1 ARG 708 HD2 0.04 0.03 -0.01 -0.04 3.22 3.23 1o91A1 ARG 708 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.16 1o91A1 PRO 709 HA 0.02 0.16 0.20 -0.51 4.44 4.32 1o91A1 PRO 709 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 1o91A1 PRO 709 HB3 0.02 0.11 0.09 -0.04 2.02 2.19 1o91A1 PRO 709 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1o91A1 PRO 709 HG3 0.05 0.14 0.01 -0.04 2.03 2.20 1o91A1 PRO 709 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 1o91A1 PRO 709 HD3 0.06 0.08 0.22 -0.04 3.65 3.97 1o91A1 GLY 710 H -0.02 0.70 0.27 -0.55 8.43 8.83 1o91A1 GLY 710 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 1o91A1 GLY 710 HA3 -0.01 0.10 0.66 -0.51 4.01 4.26 1o91A1 ASP 711 H 0.01 0.56 -0.26 -0.55 8.40 8.16 1o91A1 ASP 711 HA 0.03 -0.01 0.42 -0.75 4.63 4.31 1o91A1 ASP 711 HB2 0.04 0.03 0.13 -0.04 2.71 2.86 1o91A1 ASP 711 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 1o91A1 GLN 712 H 0.06 0.06 0.25 -0.55 8.47 8.30 1o91A1 GLN 712 HA 0.08 0.41 1.09 -0.75 4.36 5.18 1o91A1 GLN 712 HB2 0.18 -0.12 0.15 -0.04 2.15 2.31 1o91A1 GLN 712 HB3 0.20 0.03 -0.06 -0.04 2.02 2.15 1o91A1 GLN 712 HG2 -0.01 0.02 -0.12 -0.04 2.40 2.26 1o91A1 GLN 712 HG3 0.01 0.20 -0.14 -0.04 2.39 2.42 1o91A1 GLN 712 HE21 -0.08 -0.02 -0.06 -0.04 6.97 6.77 1o91A1 GLN 712 HE22 -0.07 0.01 -0.09 -0.04 7.69 7.50 1o91A1 VAL 713 H 0.23 0.69 0.34 -0.55 8.24 8.95 1o91A1 VAL 713 HA -0.16 0.45 1.12 -0.75 4.13 4.79 1o91A1 VAL 713 HB -0.09 -0.04 0.06 -0.04 2.12 2.01 1o91A1 VAL 713 HG13 -0.88 0.02 -0.13 -0.04 0.97 -0.06 1o91A1 VAL 713 HG23 -0.14 -0.02 -0.21 -0.04 0.95 0.54 1o91A1 PHE 714 H -0.52 0.46 0.32 -0.55 8.34 8.05 1o91A1 PHE 714 HA -0.01 0.13 0.66 -0.75 4.62 4.64 1o91A1 PHE 714 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 1o91A1 PHE 714 HB3 0.07 0.04 -0.12 -0.04 3.06 3.01 1o91A1 PHE 714 HD2 -0.09 -0.01 -0.53 -0.04 7.28 6.60 1o91A1 PHE 714 HE2 -0.41 -0.02 -0.21 -0.04 7.38 6.70 1o91A1 PHE 714 HZ -0.35 0.11 -0.12 -0.04 7.32 6.92 1o91A1 LEU 715 H -0.04 0.28 0.27 -0.55 8.37 8.33 1o91A1 LEU 715 HA -0.25 0.32 1.03 -0.75 4.35 4.69 1o91A1 LEU 715 HB2 -0.07 0.01 0.15 -0.04 1.64 1.69 1o91A1 LEU 715 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.39 1o91A1 LEU 715 HG -0.92 -0.04 -0.19 -0.04 1.64 0.45 1o91A1 LEU 715 HD13 -0.34 -0.00 -0.07 -0.04 0.93 0.47 1o91A1 LEU 715 HD23 -1.00 0.02 -0.24 -0.04 0.89 -0.37 1o91A1 GLN 716 H -0.01 0.47 0.32 -0.55 8.47 8.70 1o91A1 GLN 716 HA -0.00 0.20 0.67 -0.75 4.36 4.48 1o91A1 GLN 716 HB2 0.07 0.08 -0.45 -0.04 2.15 1.81 1o91A1 GLN 716 HB3 -0.13 -0.02 -0.20 -0.04 2.02 1.63 1o91A1 GLN 716 HG2 -0.08 -0.06 -0.54 -0.04 2.40 1.69 1o91A1 GLN 716 HG3 -0.07 0.01 -0.15 -0.04 2.39 2.13 1o91A1 GLN 716 HE21 -0.25 0.07 -0.22 -0.04 6.97 6.53 1o91A1 GLN 716 HE22 -0.17 -0.05 -0.23 -0.04 7.69 7.19 1o91A1 MET 717 H -0.01 0.28 0.19 -0.55 8.47 8.38 1o91A1 MET 717 HA -0.06 0.30 1.01 -0.75 4.52 5.02 1o91A1 MET 717 HB2 0.04 -0.06 0.21 -0.04 2.15 2.30 1o91A1 MET 717 HB3 0.10 0.10 0.18 -0.04 2.03 2.37 1o91A1 MET 717 HG2 0.06 0.06 -0.03 -0.04 2.63 2.68 1o91A1 MET 717 HG3 0.02 -0.06 -0.00 -0.04 2.56 2.47 1o91A1 MET 717 HE3 0.05 0.02 -0.07 -0.04 2.10 2.05 1o91A1 PRO 718 HA 0.02 0.12 0.59 -0.51 4.44 4.67 1o91A1 PRO 718 HB2 -0.01 -0.02 -0.03 -0.04 2.28 2.18 1o91A1 PRO 718 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 1o91A1 PRO 718 HG2 -0.97 0.01 -0.04 -0.04 2.03 1.00 1o91A1 PRO 718 HG3 -0.10 0.07 -0.09 -0.04 2.03 1.87 1o91A1 PRO 718 HD2 -0.58 0.08 0.15 -0.04 3.68 3.30 1o91A1 PRO 718 HD3 -0.34 0.26 0.34 -0.04 3.65 3.87 1o91A1 SER 719 H 0.25 0.24 -0.08 -0.55 8.46 8.33 1o91A1 SER 719 HA 0.15 0.28 1.10 -0.75 4.49 5.26 1o91A1 SER 719 HB2 0.33 0.12 -0.14 -0.04 3.95 4.21 1o91A1 SER 719 HB3 0.45 0.05 -0.01 -0.04 3.93 4.38 1o91A1 GLU 720 H 0.09 0.23 0.13 -0.55 8.60 8.51 1o91A1 GLU 720 HA 0.06 0.15 0.41 -0.75 4.29 4.16 1o91A1 GLU 720 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1o91A1 GLU 720 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 1o91A1 GLU 720 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 1o91A1 GLU 720 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1o91A1 GLN 721 H 0.09 0.02 -0.30 -0.55 8.47 7.73 1o91A1 GLN 721 HA 0.05 0.14 0.47 -0.75 4.36 4.26 1o91A1 GLN 721 HB2 0.05 -0.00 -0.05 -0.04 2.15 2.11 1o91A1 GLN 721 HB3 0.03 0.02 0.08 -0.04 2.02 2.12 1o91A1 GLN 721 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 1o91A1 GLN 721 HG3 0.04 -0.08 0.01 -0.04 2.39 2.32 1o91A1 GLN 721 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1o91A1 GLN 721 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 1o91A1 ALA 722 H 0.16 0.35 -0.71 -0.55 8.40 7.65 1o91A1 ALA 722 HA 0.16 0.14 0.52 -0.75 4.34 4.41 1o91A1 ALA 722 HB3 0.37 -0.03 -0.19 -0.04 1.41 1.53 1o91A1 ALA 723 H 0.09 0.18 -0.04 -0.55 8.40 8.08 1o91A1 ALA 723 HA 0.14 0.16 0.96 -0.75 4.34 4.85 1o91A1 ALA 723 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 1o91A1 GLY 724 H 0.12 0.63 -0.21 -0.55 8.43 8.43 1o91A1 GLY 724 HA2 0.20 0.12 0.34 -0.51 4.01 4.15 1o91A1 GLY 724 HA3 0.11 0.06 0.18 -0.51 4.01 3.85 1o91A1 LEU 725 H 0.23 0.40 -0.55 -0.55 8.37 7.90 1o91A1 LEU 725 HA 0.18 0.20 0.55 -0.75 4.35 4.53 1o91A1 LEU 725 HB2 0.12 -0.03 0.02 -0.04 1.64 1.70 1o91A1 LEU 725 HB3 0.08 0.01 0.15 -0.04 1.64 1.83 1o91A1 LEU 725 HG 0.12 -0.03 -0.03 -0.04 1.64 1.66 1o91A1 LEU 725 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1o91A1 LEU 725 HD23 0.06 0.02 -0.11 -0.04 0.89 0.83 1o91A1 TYR 726 H 0.25 0.65 0.25 -0.55 8.29 8.88 1o91A1 TYR 726 HA -0.37 0.05 0.82 -0.75 4.56 4.31 1o91A1 TYR 726 HB2 0.01 0.06 -0.11 -0.04 3.06 2.98 1o91A1 TYR 726 HB3 0.07 -0.08 -0.24 -0.04 2.98 2.69 1o91A1 TYR 726 HD2 -0.24 0.01 -0.19 -0.04 7.15 6.69 1o91A1 TYR 726 HE2 -0.09 -0.02 -0.11 -0.04 6.85 6.58 1o91A1 ALA 727 H -1.22 0.26 0.14 -0.55 8.40 7.03 1o91A1 ALA 727 HA -0.15 0.18 0.48 -0.75 4.34 4.10 1o91A1 ALA 727 HB3 -0.12 0.09 -0.40 -0.04 1.41 0.94 1o91A1 GLY 728 H -0.14 0.90 0.31 -0.55 8.43 8.95 1o91A1 GLY 728 HA2 -0.19 0.27 0.60 -0.51 4.01 4.19 1o91A1 GLY 728 HA3 -0.14 -0.06 0.32 -0.51 4.01 3.62 1o91A1 GLN 729 H -0.07 0.18 0.18 -0.55 8.47 8.21 1o91A1 GLN 729 HA -0.18 0.10 0.40 -0.75 4.36 3.93 1o91A1 GLN 729 HB2 -0.15 -0.04 0.10 -0.04 2.15 2.02 1o91A1 GLN 729 HB3 -0.52 0.03 0.06 -0.04 2.02 1.55 1o91A1 GLN 729 HG2 -0.09 0.04 0.08 -0.04 2.40 2.39 1o91A1 GLN 729 HG3 -0.05 0.00 0.15 -0.04 2.39 2.46 1o91A1 GLN 729 HE21 0.05 -0.00 0.03 -0.04 6.97 7.01 1o91A1 GLN 729 HE22 0.03 0.01 0.06 -0.04 7.69 7.75 1o91A1 TYR 730 H 0.01 0.04 -0.28 -0.55 8.29 7.51 1o91A1 TYR 730 HA -0.22 0.25 0.86 -0.75 4.56 4.70 1o91A1 TYR 730 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.95 1o91A1 TYR 730 HB3 -0.06 0.02 0.14 -0.04 2.98 3.04 1o91A1 TYR 730 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1o91A1 TYR 730 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1o91A1 VAL 731 H -0.20 0.41 -0.54 -0.55 8.24 7.35 1o91A1 VAL 731 HA -0.09 0.16 0.68 -0.75 4.13 4.14 1o91A1 VAL 731 HB -0.03 -0.11 0.03 -0.04 2.12 1.97 1o91A1 VAL 731 HG13 -0.25 0.02 -0.17 -0.04 0.97 0.53 1o91A1 VAL 731 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 1o91A1 HIS 732 H -0.01 0.13 -0.04 -0.55 8.41 7.96 1o91A1 HIS 732 HA 0.09 0.28 0.83 -0.75 4.63 5.07 1o91A1 HIS 732 HB2 0.10 -0.05 0.04 -0.04 3.26 3.31 1o91A1 HIS 732 HB3 0.11 0.05 -0.06 -0.04 3.20 3.26 1o91A1 HIS 732 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.88 1o91A1 HIS 732 HE1 -0.06 -0.00 -0.02 -0.04 7.75 7.62 1o91A1 SER 733 H 0.26 0.31 0.44 -0.55 8.46 8.92 1o91A1 SER 733 HA 0.28 0.16 0.85 -0.75 4.49 5.03 1o91A1 SER 733 HB2 0.19 -0.04 0.24 -0.04 3.95 4.31 1o91A1 SER 733 HB3 0.34 0.02 0.18 -0.04 3.93 4.43 1o91A1 SER 734 H 0.30 0.59 0.43 -0.55 8.46 9.24 1o91A1 SER 734 HA 0.21 0.23 1.05 -0.75 4.49 5.22 1o91A1 SER 734 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 1o91A1 SER 734 HB3 0.14 -0.00 -0.32 -0.04 3.93 3.71 1o91A1 PHE 735 H -0.19 0.54 0.34 -0.55 8.34 8.48 1o91A1 PHE 735 HA -0.25 0.18 0.95 -0.75 4.62 4.76 1o91A1 PHE 735 HB2 -1.49 0.01 -0.14 -0.04 3.15 1.49 1o91A1 PHE 735 HB3 -1.12 -0.02 0.10 -0.04 3.06 1.98 1o91A1 PHE 735 HD2 -0.04 0.05 0.02 -0.04 7.28 7.28 1o91A1 PHE 735 HE2 0.19 0.05 -0.07 -0.04 7.38 7.51 1o91A1 PHE 735 HZ -0.02 0.00 -0.29 -0.04 7.32 6.97 1o91A1 SER 736 H -0.15 0.82 0.48 -0.55 8.46 9.06 1o91A1 SER 736 HA -1.16 0.23 1.03 -0.75 4.49 3.83 1o91A1 SER 736 HB2 -0.20 -0.06 0.10 -0.04 3.95 3.75 1o91A1 SER 736 HB3 -0.30 0.05 0.17 -0.04 3.93 3.81 1o91A1 GLY 737 H -1.17 0.53 0.39 -0.55 8.43 7.63 1o91A1 GLY 737 HA2 -0.91 0.34 0.84 -0.51 4.01 3.76 1o91A1 GLY 737 HA3 -0.91 -0.00 0.35 -0.51 4.01 2.94 1o91A1 TYR 738 H -0.88 0.51 0.37 -0.55 8.29 7.74 1o91A1 TYR 738 HA -0.09 0.21 0.62 -0.75 4.56 4.55 1o91A1 TYR 738 HB2 -0.12 0.12 0.14 -0.04 3.06 3.16 1o91A1 TYR 738 HB3 -0.13 -0.03 0.16 -0.04 2.98 2.94 1o91A1 TYR 738 HD2 -0.20 0.08 -0.31 -0.04 7.15 6.67 1o91A1 TYR 738 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.58 1o91A1 LEU 739 H 0.01 0.54 0.27 -0.55 8.37 8.65 1o91A1 LEU 739 HA -1.13 0.04 0.59 -0.75 4.35 3.10 1o91A1 LEU 739 HB2 -0.37 -0.01 0.08 -0.04 1.64 1.30 1o91A1 LEU 739 HB3 -0.12 0.00 0.15 -0.04 1.64 1.63 1o91A1 LEU 739 HG -0.21 0.00 -0.51 -0.04 1.64 0.88 1o91A1 LEU 739 HD13 -0.49 0.04 -0.27 -0.04 0.93 0.17 1o91A1 LEU 739 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1o91A1 LEU 740 H -0.48 0.79 0.45 -0.55 8.37 8.59 1o91A1 LEU 740 HA -0.29 0.14 0.82 -0.75 4.35 4.26 1o91A1 LEU 740 HB2 -0.73 0.01 0.09 -0.04 1.64 0.97 1o91A1 LEU 740 HB3 -1.41 -0.04 -0.02 -0.04 1.64 0.13 1o91A1 LEU 740 HG -0.27 -0.01 -0.14 -0.04 1.64 1.17 1o91A1 LEU 740 HD13 -0.24 -0.02 -0.14 -0.04 0.93 0.49 1o91A1 LEU 740 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 1o91A1 TYR 741 H -0.31 0.26 0.26 -0.55 8.29 7.94 1o91A1 TYR 741 HA -0.04 0.27 0.93 -0.75 4.56 4.97 1o91A1 TYR 741 HB2 -0.02 -0.11 0.08 -0.04 3.06 2.97 1o91A1 TYR 741 HB3 -0.02 0.09 0.04 -0.04 2.98 3.05 1o91A1 TYR 741 HD2 -0.02 0.05 -0.05 -0.04 7.15 7.09 1o91A1 TYR 741 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 1o91A1 PRO 742 HA 0.04 0.23 0.60 -0.51 4.44 4.80 1o91A1 PRO 742 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 1o91A1 PRO 742 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 1o91A1 PRO 742 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1o91A1 PRO 742 HG3 0.01 0.04 -0.00 -0.04 2.03 2.03 1o91A1 PRO 742 HD2 0.07 0.08 0.21 -0.04 3.68 3.99 1o91A1 PRO 742 HD3 0.04 0.20 0.11 -0.04 3.65 3.96 1o91A1 MET 743 H 0.08 0.52 -0.01 -0.55 8.47 8.51 1o91A1 MET 743 HA 0.06 0.23 0.72 -0.75 4.52 4.77 1o91A1 MET 743 HB2 0.09 -0.01 -0.08 -0.04 2.15 2.11 1o91A1 MET 743 HB3 0.07 0.01 0.02 -0.04 2.03 2.08 1o91A1 MET 743 HG2 0.11 0.07 -0.08 -0.04 2.63 2.69 1o91A1 MET 743 HG3 0.10 -0.04 -0.05 -0.04 2.56 2.53 1o91A1 MET 743 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.08