============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 78.854 50.187 21.002 -99.200 -91.000 HIS 15 0.900 70.092 51.016 18.963 -99.200 -91.000 TYR 20 0.840 67.010 58.291 9.782 -99.200 -91.000 TYR 23 0.840 73.610 61.094 4.927 -99.200 -91.000 TRP 28 1.040 74.526 56.642 9.604 -99.200 -91.000 TRP6 28 1.020 73.999 58.747 10.547 -99.200 -91.000 PHE 34 1.000 88.443 58.840 10.410 -99.200 -91.000 PHE 38 1.000 84.721 52.770 15.863 -99.200 -91.000 TYR 53 0.840 78.185 66.652 27.007 -99.200 -91.000 TRP 62 1.040 73.226 75.191 17.643 -99.200 -91.000 TRP6 62 1.020 71.398 76.628 17.185 -99.200 -91.000 TRP 63 1.040 72.316 69.410 17.589 -99.200 -91.000 TRP6 63 1.020 70.482 69.376 16.093 -99.200 -91.000 TRP 108 1.040 77.692 64.067 13.637 -99.200 -91.000 TRP6 108 1.020 75.552 63.562 12.756 -99.200 -91.000 TRP 111 1.040 80.167 61.670 7.059 -99.200 -91.000 TRP6 111 1.020 79.249 63.147 5.451 -99.200 -91.000 TRP 123 1.040 85.492 53.410 8.053 -99.200 -91.000 TRP6 123 1.020 86.858 53.094 9.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndmC1 LYS 601 HA -0.02 -0.03 0.19 -0.75 4.32 3.71 1ndmC1 LYS 601 HB2 -0.15 0.00 -0.02 -0.04 1.87 1.66 1ndmC1 LYS 601 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.69 1ndmC1 LYS 601 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.38 1ndmC1 LYS 601 HG3 -0.15 -0.03 -0.22 -0.04 1.46 1.01 1ndmC1 LYS 601 HD2 -0.28 -0.02 -0.00 -0.04 1.69 1.35 1ndmC1 LYS 601 HD3 -0.50 0.12 0.04 -0.04 1.68 1.30 1ndmC1 LYS 601 HE2 -1.60 -0.06 -0.18 -0.04 2.99 1.11 1ndmC1 LYS 601 HE3 -0.46 0.05 -0.18 -0.04 2.99 2.37 1ndmC1 VAL 602 H -0.02 0.13 0.08 -0.55 8.24 7.89 1ndmC1 VAL 602 HA 0.14 0.37 1.05 -0.75 4.13 4.94 1ndmC1 VAL 602 HB 0.05 -0.09 0.17 -0.04 2.12 2.20 1ndmC1 VAL 602 HG13 0.14 0.06 -0.08 -0.04 0.97 1.05 1ndmC1 VAL 602 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 1ndmC1 PHE 603 H 0.38 0.49 0.22 -0.55 8.34 8.88 1ndmC1 PHE 603 HA -0.04 0.00 0.47 -0.75 4.62 4.30 1ndmC1 PHE 603 HB2 -0.10 0.06 0.10 -0.04 3.15 3.17 1ndmC1 PHE 603 HB3 -0.20 -0.00 0.00 -0.04 3.06 2.82 1ndmC1 PHE 603 HD2 -0.05 0.01 -0.11 -0.04 7.28 7.08 1ndmC1 PHE 603 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.27 1ndmC1 PHE 603 HZ -0.07 -0.01 0.02 -0.04 7.32 7.21 1ndmC1 GLY 604 H 0.07 0.04 0.20 -0.55 8.43 8.19 1ndmC1 GLY 604 HA2 0.04 0.26 0.72 -0.51 4.01 4.52 1ndmC1 GLY 604 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 1ndmC1 ARG 605 H 0.00 0.22 0.13 -0.55 8.46 8.26 1ndmC1 ARG 605 HA -0.60 0.12 0.32 -0.75 4.34 3.43 1ndmC1 ARG 605 HB2 0.22 0.07 0.14 -0.04 1.90 2.29 1ndmC1 ARG 605 HB3 0.08 -0.10 0.16 -0.04 1.80 1.90 1ndmC1 ARG 605 HG2 0.17 0.05 -0.16 -0.04 1.67 1.69 1ndmC1 ARG 605 HG3 0.41 -0.03 0.02 -0.04 1.67 2.03 1ndmC1 ARG 605 HD2 0.33 0.10 0.05 -0.04 3.22 3.65 1ndmC1 ARG 605 HD3 0.37 -0.03 0.02 -0.04 3.22 3.54 1ndmC1 CYS 606 H 0.00 0.16 -0.04 -0.55 8.50 8.08 1ndmC1 CYS 606 HA 0.01 0.10 0.41 -0.75 4.58 4.34 1ndmC1 CYS 606 HB2 0.01 -0.00 0.03 -0.04 2.97 2.96 1ndmC1 CYS 606 HB3 0.02 0.01 -0.02 -0.04 2.97 2.93 1ndmC1 GLU 607 H -0.00 0.05 -0.46 -0.55 8.60 7.64 1ndmC1 GLU 607 HA 0.05 0.08 0.40 -0.75 4.29 4.07 1ndmC1 GLU 607 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1ndmC1 GLU 607 HB3 0.11 -0.03 0.20 -0.04 1.99 2.23 1ndmC1 GLU 607 HG2 0.45 0.03 -0.26 -0.04 2.34 2.52 1ndmC1 GLU 607 HG3 0.08 0.03 0.03 -0.04 2.34 2.44 1ndmC1 LEU 608 H -0.08 0.72 -0.06 -0.55 8.37 8.41 1ndmC1 LEU 608 HA -0.47 0.01 0.41 -0.75 4.35 3.54 1ndmC1 LEU 608 HB2 -0.50 0.01 0.04 -0.04 1.64 1.14 1ndmC1 LEU 608 HB3 -0.47 0.17 0.09 -0.04 1.64 1.39 1ndmC1 LEU 608 HG -0.30 -0.05 -0.24 -0.04 1.64 1.01 1ndmC1 LEU 608 HD13 -0.77 -0.01 -0.00 -0.04 0.93 0.11 1ndmC1 LEU 608 HD23 -0.25 0.02 -0.05 -0.04 0.89 0.57 1ndmC1 ALA 609 H -0.10 0.48 -0.26 -0.55 8.40 7.97 1ndmC1 ALA 609 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 1ndmC1 ALA 609 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1ndmC1 ALA 610 H -0.01 0.72 -0.07 -0.55 8.40 8.50 1ndmC1 ALA 610 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1ndmC1 ALA 610 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1ndmC1 ALA 611 H -0.01 0.53 -0.26 -0.55 8.40 8.11 1ndmC1 ALA 611 HA 0.07 0.02 0.43 -0.75 4.34 4.11 1ndmC1 ALA 611 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1ndmC1 MET 612 H -0.14 0.95 0.06 -0.55 8.47 8.79 1ndmC1 MET 612 HA -0.17 0.02 0.31 -0.75 4.52 3.94 1ndmC1 MET 612 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 1ndmC1 MET 612 HB3 -0.18 -0.11 -0.05 -0.04 2.03 1.65 1ndmC1 MET 612 HG2 -0.27 -0.03 -0.05 -0.04 2.63 2.25 1ndmC1 MET 612 HG3 -0.26 0.14 0.02 -0.04 2.56 2.41 1ndmC1 MET 612 HE3 -0.13 0.04 -0.12 -0.04 2.10 1.84 1ndmC1 LYS 613 H -0.03 0.54 -0.36 -0.55 8.42 8.01 1ndmC1 LYS 613 HA -0.03 -0.16 0.48 -0.75 4.32 3.87 1ndmC1 LYS 613 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1ndmC1 LYS 613 HB3 0.00 0.14 0.17 -0.04 1.79 2.06 1ndmC1 LYS 613 HG2 0.00 0.07 -0.15 -0.04 1.46 1.33 1ndmC1 LYS 613 HG3 0.01 -0.07 0.07 -0.04 1.46 1.42 1ndmC1 LYS 613 HD2 0.02 -0.08 0.00 -0.04 1.69 1.60 1ndmC1 LYS 613 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 1ndmC1 LYS 613 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1ndmC1 LYS 613 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1ndmC1 ARG 614 H 0.01 0.58 -0.03 -0.55 8.46 8.47 1ndmC1 ARG 614 HA -0.03 0.02 0.42 -0.75 4.34 4.00 1ndmC1 ARG 614 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 1ndmC1 ARG 614 HB3 0.05 0.07 0.14 -0.04 1.80 2.02 1ndmC1 ARG 614 HG2 -0.12 -0.01 -0.04 -0.04 1.67 1.46 1ndmC1 ARG 614 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 1ndmC1 ARG 614 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1ndmC1 ARG 614 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1ndmC1 HIS 615 H 0.08 0.42 -0.37 -0.55 8.41 7.99 1ndmC1 HIS 615 HA -0.10 0.08 0.54 -0.75 4.63 4.40 1ndmC1 HIS 615 HB2 -0.16 0.04 0.04 -0.04 3.26 3.13 1ndmC1 HIS 615 HB3 -0.19 -0.04 0.08 -0.04 3.20 3.00 1ndmC1 HIS 615 HD2 -0.10 0.02 -0.03 -0.04 6.97 6.82 1ndmC1 HIS 615 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1ndmC1 GLY 616 H -0.06 0.42 -0.79 -0.55 8.43 7.46 1ndmC1 GLY 616 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 1ndmC1 GLY 616 HA3 -0.08 0.02 0.27 -0.51 4.01 3.71 1ndmC1 LEU 617 H -0.20 0.47 0.00 -0.55 8.37 8.09 1ndmC1 LEU 617 HA -0.47 0.20 0.70 -0.75 4.35 4.02 1ndmC1 LEU 617 HB2 -0.52 -0.04 -0.03 -0.04 1.64 1.01 1ndmC1 LEU 617 HB3 -1.72 -0.07 -0.01 -0.04 1.64 -0.20 1ndmC1 LEU 617 HG -0.59 0.12 -0.17 -0.04 1.64 0.96 1ndmC1 LEU 617 HD13 -0.76 -0.03 -0.06 -0.04 0.93 0.04 1ndmC1 LEU 617 HD23 -1.50 0.02 -0.05 -0.04 0.89 -0.69 1ndmC1 ASP 618 H -0.04 0.12 -0.09 -0.55 8.40 7.84 1ndmC1 ASP 618 HA 0.18 -0.12 0.38 -0.75 4.63 4.31 1ndmC1 ASP 618 HB2 0.05 -0.02 0.10 -0.04 2.71 2.80 1ndmC1 ASP 618 HB3 0.04 0.12 0.12 -0.04 2.70 2.94 1ndmC1 ASN 619 H 0.26 0.30 0.20 -0.55 8.53 8.75 1ndmC1 ASN 619 HA 0.17 -0.09 -0.11 -0.75 4.76 3.97 1ndmC1 ASN 619 HB2 0.09 -0.13 -0.23 -0.04 2.88 2.57 1ndmC1 ASN 619 HB3 0.08 0.28 0.15 -0.04 2.79 3.26 1ndmC1 ASN 619 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1ndmC1 ASN 619 HD22 0.04 0.07 0.03 -0.04 7.74 7.83 1ndmC1 TYR 620 H 0.40 0.55 -0.07 -0.55 8.29 8.61 1ndmC1 TYR 620 HA 0.06 0.11 0.56 -0.75 4.56 4.54 1ndmC1 TYR 620 HB2 -0.07 0.15 0.06 -0.04 3.06 3.17 1ndmC1 TYR 620 HB3 0.13 -0.04 0.17 -0.04 2.98 3.20 1ndmC1 TYR 620 HD2 0.08 0.00 -0.04 -0.04 7.15 7.15 1ndmC1 TYR 620 HE2 0.02 0.06 0.00 -0.04 6.85 6.89 1ndmC1 ARG 621 H -0.24 0.21 0.12 -0.55 8.46 7.99 1ndmC1 ARG 621 HA -0.14 0.03 0.30 -0.75 4.34 3.78 1ndmC1 ARG 621 HB2 0.06 0.13 -0.09 -0.04 1.90 1.97 1ndmC1 ARG 621 HB3 -0.03 0.03 0.17 -0.04 1.80 1.93 1ndmC1 ARG 621 HG2 -1.19 -0.06 -0.14 -0.04 1.67 0.24 1ndmC1 ARG 621 HG3 -0.25 0.08 -0.08 -0.04 1.67 1.38 1ndmC1 ARG 621 HD2 -0.24 -0.05 0.07 -0.04 3.22 2.97 1ndmC1 ARG 621 HD3 -0.26 0.01 0.02 -0.04 3.22 2.95 1ndmC1 GLY 622 H -0.00 0.17 -0.48 -0.55 8.43 7.58 1ndmC1 GLY 622 HA2 -0.04 -0.02 0.17 -0.51 4.01 3.61 1ndmC1 GLY 622 HA3 -0.16 0.12 0.33 -0.51 4.01 3.79 1ndmC1 TYR 623 H 0.26 0.47 -0.52 -0.55 8.29 7.95 1ndmC1 TYR 623 HA 0.02 0.11 0.91 -0.75 4.56 4.85 1ndmC1 TYR 623 HB2 0.40 0.19 0.13 -0.04 3.06 3.74 1ndmC1 TYR 623 HB3 -0.33 -0.07 -0.03 -0.04 2.98 2.51 1ndmC1 TYR 623 HD2 -0.05 0.08 0.00 -0.04 7.15 7.14 1ndmC1 TYR 623 HE2 -0.12 0.06 0.04 -0.04 6.85 6.78 1ndmC1 SER 624 H 0.13 0.22 0.13 -0.55 8.46 8.39 1ndmC1 SER 624 HA 0.18 0.04 0.39 -0.75 4.49 4.34 1ndmC1 SER 624 HB2 0.12 -0.05 0.06 -0.04 3.95 4.05 1ndmC1 SER 624 HB3 0.10 0.16 0.11 -0.04 3.93 4.26 1ndmC1 LEU 625 H 0.18 0.19 0.17 -0.55 8.37 8.35 1ndmC1 LEU 625 HA 0.35 0.14 0.25 -0.75 4.35 4.34 1ndmC1 LEU 625 HB2 0.12 0.03 0.13 -0.04 1.64 1.87 1ndmC1 LEU 625 HB3 0.12 -0.02 0.06 -0.04 1.64 1.77 1ndmC1 LEU 625 HG 0.10 -0.02 -0.20 -0.04 1.64 1.48 1ndmC1 LEU 625 HD13 0.06 0.01 -0.06 -0.04 0.93 0.89 1ndmC1 LEU 625 HD23 0.05 0.05 -0.03 -0.04 0.89 0.92 1ndmC1 GLY 626 H 0.16 0.06 -0.32 -0.55 8.43 7.79 1ndmC1 GLY 626 HA2 0.22 0.05 0.30 -0.51 4.01 4.07 1ndmC1 GLY 626 HA3 0.20 0.13 0.08 -0.51 4.01 3.91 1ndmC1 ASN 627 H 0.11 0.27 -0.33 -0.55 8.53 8.03 1ndmC1 ASN 627 HA 0.15 0.03 0.36 -0.75 4.76 4.54 1ndmC1 ASN 627 HB2 -0.21 0.28 0.01 -0.04 2.88 2.91 1ndmC1 ASN 627 HB3 -0.47 0.02 -0.11 -0.04 2.79 2.20 1ndmC1 ASN 627 HD21 0.19 0.05 0.06 -0.04 7.03 7.29 1ndmC1 ASN 627 HD22 0.14 -0.07 0.09 -0.04 7.74 7.86 1ndmC1 TRP 628 H -0.02 0.31 -0.27 -0.55 7.97 7.45 1ndmC1 TRP 628 HA -0.32 0.06 0.42 -0.75 4.62 4.02 1ndmC1 TRP 628 HB2 -0.12 0.08 0.03 -0.04 3.23 3.18 1ndmC1 TRP 628 HB3 -0.24 -0.01 -0.05 -0.04 3.23 2.89 1ndmC1 TRP 628 HD1 -0.02 -0.09 -0.33 -0.04 7.22 6.74 1ndmC1 TRP 628 HE1 0.09 0.18 0.05 -0.04 10.20 10.48 1ndmC1 TRP 628 HE3 -0.61 -0.04 -0.03 -0.04 7.59 6.86 1ndmC1 TRP 628 HZ2 -0.02 0.11 -0.02 -0.04 7.44 7.47 1ndmC1 TRP 628 HZ3 -1.12 -0.00 -0.06 -0.04 7.13 5.91 1ndmC1 TRP 628 HH2 -0.15 0.05 -0.09 -0.04 7.19 6.96 1ndmC1 VAL 629 H 0.10 0.47 -0.13 -0.55 8.24 8.13 1ndmC1 VAL 629 HA -0.00 0.04 0.41 -0.75 4.13 3.82 1ndmC1 VAL 629 HB 0.13 0.02 0.07 -0.04 2.12 2.31 1ndmC1 VAL 629 HG13 0.11 0.03 -0.14 -0.04 0.97 0.93 1ndmC1 VAL 629 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 1ndmC1 CYS 630 H -0.17 0.74 -0.06 -0.55 8.50 8.46 1ndmC1 CYS 630 HA -1.49 0.00 0.34 -0.75 4.58 2.68 1ndmC1 CYS 630 HB2 -0.29 -0.00 0.12 -0.04 2.97 2.76 1ndmC1 CYS 630 HB3 -0.04 0.08 0.12 -0.04 2.97 3.09 1ndmC1 ALA 631 H -0.11 0.50 -0.28 -0.55 8.40 7.96 1ndmC1 ALA 631 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1ndmC1 ALA 631 HB3 -0.28 0.02 0.08 -0.04 1.41 1.19 1ndmC1 ALA 632 H -0.13 0.56 -0.14 -0.55 8.40 8.14 1ndmC1 ALA 632 HA -0.10 0.21 0.46 -0.75 4.34 4.16 1ndmC1 ALA 632 HB3 0.07 0.00 0.09 -0.04 1.41 1.53 1ndmC1 LYS 633 H -0.35 0.57 -0.25 -0.55 8.42 7.83 1ndmC1 LYS 633 HA -1.36 -0.09 0.41 -0.75 4.32 2.52 1ndmC1 LYS 633 HB2 -1.26 -0.05 0.05 -0.04 1.87 0.57 1ndmC1 LYS 633 HB3 -1.16 0.15 0.16 -0.04 1.79 0.91 1ndmC1 LYS 633 HG2 -1.02 -0.03 -0.05 -0.04 1.46 0.32 1ndmC1 LYS 633 HG3 -1.63 0.06 -0.30 -0.04 1.46 -0.45 1ndmC1 LYS 633 HD2 -0.79 -0.07 0.02 -0.04 1.69 0.81 1ndmC1 LYS 633 HD3 -0.59 -0.02 -0.02 -0.04 1.68 1.00 1ndmC1 LYS 633 HE2 -0.68 0.03 -0.13 -0.04 2.99 2.18 1ndmC1 LYS 633 HE3 -0.28 -0.00 -0.04 -0.04 2.99 2.64 1ndmC1 PHE 634 H -0.24 0.52 -0.05 -0.55 8.34 8.02 1ndmC1 PHE 634 HA -0.14 0.09 0.51 -0.75 4.62 4.33 1ndmC1 PHE 634 HB2 -0.11 0.04 0.01 -0.04 3.15 3.04 1ndmC1 PHE 634 HB3 -0.06 -0.04 0.01 -0.04 3.06 2.94 1ndmC1 PHE 634 HD2 -0.13 0.12 -0.01 -0.04 7.28 7.22 1ndmC1 PHE 634 HE2 0.14 -0.03 -0.04 -0.04 7.38 7.41 1ndmC1 PHE 634 HZ 0.26 -0.02 -0.03 -0.04 7.32 7.49 1ndmC1 GLU 635 H -0.06 0.49 -0.27 -0.55 8.60 8.22 1ndmC1 GLU 635 HA 0.07 0.01 0.51 -0.75 4.29 4.12 1ndmC1 GLU 635 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 1ndmC1 GLU 635 HB3 0.07 -0.04 -0.21 -0.04 1.99 1.77 1ndmC1 GLU 635 HG2 0.07 -0.00 -0.02 -0.04 2.34 2.35 1ndmC1 GLU 635 HG3 -0.02 -0.04 -0.11 -0.04 2.34 2.13 1ndmC1 SER 636 H -0.12 0.40 0.02 -0.55 8.46 8.22 1ndmC1 SER 636 HA -0.02 0.18 0.71 -0.75 4.49 4.60 1ndmC1 SER 636 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1ndmC1 SER 636 HB3 0.02 0.11 -0.28 -0.04 3.93 3.74 1ndmC1 ASN 637 H -0.27 0.41 0.15 -0.55 8.53 8.28 1ndmC1 ASN 637 HA -0.54 0.09 0.44 -0.75 4.76 4.00 1ndmC1 ASN 637 HB2 -0.08 0.18 -0.15 -0.04 2.88 2.79 1ndmC1 ASN 637 HB3 -0.11 -0.07 0.24 -0.04 2.79 2.82 1ndmC1 ASN 637 HD21 -0.07 -0.02 -0.08 -0.04 7.03 6.83 1ndmC1 ASN 637 HD22 -0.07 -0.00 -0.28 -0.04 7.74 7.35 1ndmC1 PHE 638 H -0.19 0.28 -0.23 -0.55 8.34 7.64 1ndmC1 PHE 638 HA -0.04 -0.02 0.17 -0.75 4.62 3.98 1ndmC1 PHE 638 HB2 0.04 0.28 -0.00 -0.04 3.15 3.43 1ndmC1 PHE 638 HB3 0.09 -0.16 0.13 -0.04 3.06 3.08 1ndmC1 PHE 638 HD2 -0.04 0.07 -0.16 -0.04 7.28 7.10 1ndmC1 PHE 638 HE2 -0.06 0.07 -0.02 -0.04 7.38 7.33 1ndmC1 PHE 638 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 1ndmC1 ASN 639 H 0.07 0.30 -0.44 -0.55 8.53 7.90 1ndmC1 ASN 639 HA 0.12 0.23 0.85 -0.75 4.76 5.21 1ndmC1 ASN 639 HB2 0.05 0.13 0.01 -0.04 2.88 3.03 1ndmC1 ASN 639 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 1ndmC1 ASN 639 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.91 1ndmC1 ASN 639 HD22 0.03 0.07 -0.04 -0.04 7.74 7.76 1ndmC1 THR 640 H 0.13 0.83 0.30 -0.55 8.28 8.99 1ndmC1 THR 640 HA 0.10 -0.13 0.42 -0.75 4.39 4.02 1ndmC1 THR 640 HB 0.10 0.11 -0.00 -0.04 4.32 4.49 1ndmC1 THR 640 HG23 0.26 -0.01 0.02 -0.04 1.22 1.45 1ndmC1 GLN 641 H 0.07 0.05 -0.36 -0.55 8.47 7.68 1ndmC1 GLN 641 HA 0.08 0.19 0.86 -0.75 4.36 4.74 1ndmC1 GLN 641 HB2 0.04 -0.03 -0.02 -0.04 2.15 2.11 1ndmC1 GLN 641 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 1ndmC1 GLN 641 HG2 0.05 0.18 -0.12 -0.04 2.40 2.48 1ndmC1 GLN 641 HG3 0.05 0.05 -0.11 -0.04 2.39 2.33 1ndmC1 GLN 641 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.84 1ndmC1 GLN 641 HE22 0.02 0.10 -0.03 -0.04 7.69 7.73 1ndmC1 ALA 642 H 0.06 0.27 -0.37 -0.55 8.40 7.81 1ndmC1 ALA 642 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1ndmC1 ALA 642 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 1ndmC1 THR 643 H -0.00 0.17 0.24 -0.55 8.28 8.14 1ndmC1 THR 643 HA -0.12 0.40 0.99 -0.75 4.39 4.89 1ndmC1 THR 643 HB -0.03 -0.05 0.08 -0.04 4.32 4.29 1ndmC1 THR 643 HG23 -0.22 -0.03 -0.15 -0.04 1.22 0.77 1ndmC1 ASN 644 H -0.17 0.38 0.22 -0.55 8.53 8.42 1ndmC1 ASN 644 HA -0.04 0.15 0.84 -0.75 4.76 4.95 1ndmC1 ASN 644 HB2 -0.01 0.10 -0.07 -0.04 2.88 2.86 1ndmC1 ASN 644 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 1ndmC1 ASN 644 HD21 0.01 -0.02 -0.34 -0.04 7.03 6.63 1ndmC1 ASN 644 HD22 -0.00 -0.15 -0.18 -0.04 7.74 7.36 1ndmC1 ARG 645 H -0.04 0.19 0.13 -0.55 8.46 8.19 1ndmC1 ARG 645 HA -0.05 0.14 0.82 -0.75 4.34 4.49 1ndmC1 ARG 645 HB2 -0.02 -0.04 0.12 -0.04 1.90 1.92 1ndmC1 ARG 645 HB3 -0.01 0.15 -0.04 -0.04 1.80 1.86 1ndmC1 ARG 645 HG2 -0.03 0.04 -0.06 -0.04 1.67 1.57 1ndmC1 ARG 645 HG3 -0.04 -0.08 -0.07 -0.04 1.67 1.44 1ndmC1 ARG 645 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1ndmC1 ARG 645 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ndmC1 ASN 646 H -0.01 0.61 0.21 -0.55 8.53 8.80 1ndmC1 ASN 646 HA 0.01 0.14 0.74 -0.75 4.76 4.90 1ndmC1 ASN 646 HB2 0.02 -0.07 -0.03 -0.04 2.88 2.76 1ndmC1 ASN 646 HB3 0.03 -0.07 0.03 -0.04 2.79 2.73 1ndmC1 ASN 646 HD21 0.03 0.00 -0.19 -0.04 7.03 6.84 1ndmC1 ASN 646 HD22 0.03 -0.10 -0.40 -0.04 7.74 7.23 1ndmC1 THR 647 H 0.01 0.10 0.13 -0.55 8.28 7.97 1ndmC1 THR 647 HA 0.01 0.07 0.34 -0.75 4.39 4.05 1ndmC1 THR 647 HB 0.01 -0.10 0.09 -0.04 4.32 4.28 1ndmC1 THR 647 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 1ndmC1 ASP 648 H 0.01 -0.12 -0.38 -0.55 8.40 7.36 1ndmC1 ASP 648 HA -0.00 0.13 0.54 -0.75 4.63 4.54 1ndmC1 ASP 648 HB2 -0.02 -0.05 0.25 -0.04 2.71 2.85 1ndmC1 ASP 648 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 1ndmC1 GLY 649 H -0.02 0.03 0.19 -0.55 8.43 8.09 1ndmC1 GLY 649 HA2 -0.00 0.33 0.95 -0.51 4.01 4.78 1ndmC1 GLY 649 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 1ndmC1 SER 650 H 0.00 -0.06 0.00 -0.55 8.46 7.86 1ndmC1 SER 650 HA 0.03 0.11 0.47 -0.75 4.49 4.35 1ndmC1 SER 650 HB2 0.06 -0.22 0.08 -0.04 3.95 3.83 1ndmC1 SER 650 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1ndmC1 THR 651 H 0.10 0.01 0.26 -0.55 8.28 8.09 1ndmC1 THR 651 HA -0.08 0.36 0.96 -0.75 4.39 4.88 1ndmC1 THR 651 HB -0.08 -0.11 -0.00 -0.04 4.32 4.08 1ndmC1 THR 651 HG23 -0.68 0.03 -0.27 -0.04 1.22 0.26 1ndmC1 ASP 652 H -0.13 0.59 0.26 -0.55 8.40 8.57 1ndmC1 ASP 652 HA 0.10 0.17 0.50 -0.75 4.63 4.65 1ndmC1 ASP 652 HB2 0.00 0.00 0.06 -0.04 2.71 2.73 1ndmC1 ASP 652 HB3 0.08 0.07 -0.19 -0.04 2.70 2.63 1ndmC1 TYR 653 H 0.30 0.53 0.15 -0.55 8.29 8.72 1ndmC1 TYR 653 HA 0.06 0.41 1.10 -0.75 4.56 5.38 1ndmC1 TYR 653 HB2 0.07 -0.07 -0.02 -0.04 3.06 3.01 1ndmC1 TYR 653 HB3 0.05 0.07 -0.07 -0.04 2.98 3.00 1ndmC1 TYR 653 HD2 0.06 0.13 -0.10 -0.04 7.15 7.20 1ndmC1 TYR 653 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 1ndmC1 GLY 654 H 0.16 0.33 0.06 -0.55 8.43 8.44 1ndmC1 GLY 654 HA2 0.10 0.38 0.49 -0.51 4.01 4.47 1ndmC1 GLY 654 HA3 0.11 0.05 0.62 -0.51 4.01 4.28 1ndmC1 ILE 655 H 0.05 0.21 0.16 -0.55 8.25 8.13 1ndmC1 ILE 655 HA 0.05 0.20 0.22 -0.75 4.18 3.89 1ndmC1 ILE 655 HB 0.04 0.06 -0.08 -0.04 1.89 1.87 1ndmC1 ILE 655 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.36 1ndmC1 ILE 655 HG13 0.08 -0.06 -0.12 -0.04 1.21 1.07 1ndmC1 ILE 655 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1ndmC1 ILE 655 HD13 -0.13 0.00 -0.10 -0.04 0.88 0.62 1ndmC1 LEU 656 H 0.07 0.04 -0.54 -0.55 8.37 7.39 1ndmC1 LEU 656 HA -0.01 0.20 0.78 -0.75 4.35 4.57 1ndmC1 LEU 656 HB2 0.10 -0.01 -0.07 -0.04 1.64 1.61 1ndmC1 LEU 656 HB3 0.12 -0.00 0.04 -0.04 1.64 1.76 1ndmC1 LEU 656 HG -0.10 -0.08 -0.33 -0.04 1.64 1.09 1ndmC1 LEU 656 HD13 -0.22 0.01 -0.09 -0.04 0.93 0.59 1ndmC1 LEU 656 HD23 -0.31 0.06 -0.08 -0.04 0.89 0.52 1ndmC1 GLN 657 H 0.12 0.55 -0.41 -0.55 8.47 8.19 1ndmC1 GLN 657 HA 0.13 0.08 -0.06 -0.75 4.36 3.76 1ndmC1 GLN 657 HB2 0.20 0.02 -0.31 -0.04 2.15 2.02 1ndmC1 GLN 657 HB3 0.12 -0.13 0.02 -0.04 2.02 1.99 1ndmC1 GLN 657 HG2 0.08 0.08 -0.35 -0.04 2.40 2.17 1ndmC1 GLN 657 HG3 0.08 0.13 -0.13 -0.04 2.39 2.43 1ndmC1 GLN 657 HE21 0.01 0.11 -0.59 -0.04 6.97 6.46 1ndmC1 GLN 657 HE22 0.07 0.29 -0.33 -0.04 7.69 7.67 1ndmC1 ILE 658 H 0.20 0.52 0.06 -0.55 8.25 8.48 1ndmC1 ILE 658 HA 0.10 0.09 0.64 -0.75 4.18 4.26 1ndmC1 ILE 658 HB 0.18 0.02 0.09 -0.04 1.89 2.13 1ndmC1 ILE 658 HG12 0.09 0.03 -0.10 -0.04 1.49 1.47 1ndmC1 ILE 658 HG13 0.22 -0.02 -0.25 -0.04 1.21 1.12 1ndmC1 ILE 658 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.91 1ndmC1 ILE 658 HD13 0.09 0.01 -0.03 -0.04 0.88 0.91 1ndmC1 ASN 659 H 0.28 0.16 0.23 -0.55 8.53 8.65 1ndmC1 ASN 659 HA 0.22 0.32 0.57 -0.75 4.76 5.13 1ndmC1 ASN 659 HB2 0.22 0.19 0.13 -0.04 2.88 3.38 1ndmC1 ASN 659 HB3 0.45 -0.06 0.20 -0.04 2.79 3.34 1ndmC1 ASN 659 HD21 0.10 -0.05 -0.07 -0.04 7.03 6.97 1ndmC1 ASN 659 HD22 0.12 0.15 -0.18 -0.04 7.74 7.79 1ndmC1 SER 660 H 0.21 0.36 0.33 -0.55 8.46 8.82 1ndmC1 SER 660 HA 0.17 0.11 0.69 -0.75 4.49 4.71 1ndmC1 SER 660 HB2 0.14 -0.09 0.18 -0.04 3.95 4.14 1ndmC1 SER 660 HB3 0.48 0.15 0.13 -0.04 3.93 4.64 1ndmC1 ARG 661 H 0.10 0.01 -0.26 -0.55 8.46 7.76 1ndmC1 ARG 661 HA -0.17 0.20 0.66 -0.75 4.34 4.27 1ndmC1 ARG 661 HB2 -0.05 -0.12 0.05 -0.04 1.90 1.74 1ndmC1 ARG 661 HB3 -0.14 0.02 -0.01 -0.04 1.80 1.63 1ndmC1 ARG 661 HG2 -0.22 0.09 -0.02 -0.04 1.67 1.48 1ndmC1 ARG 661 HG3 -0.19 -0.03 -0.00 -0.04 1.67 1.40 1ndmC1 ARG 661 HD2 -1.40 -0.04 -0.18 -0.04 3.22 1.55 1ndmC1 ARG 661 HD3 -0.73 0.05 -0.05 -0.04 3.22 2.45 1ndmC1 TRP 662 H 0.11 -0.05 -0.05 -0.55 7.97 7.43 1ndmC1 TRP 662 HA -0.34 0.29 1.11 -0.75 4.62 4.93 1ndmC1 TRP 662 HB2 -0.57 -0.05 0.10 -0.04 3.23 2.67 1ndmC1 TRP 662 HB3 -1.34 0.07 -0.02 -0.04 3.23 1.90 1ndmC1 TRP 662 HD1 -0.04 -0.07 -0.06 -0.04 7.22 7.01 1ndmC1 TRP 662 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.08 1ndmC1 TRP 662 HE3 -0.42 -0.06 0.06 -0.04 7.59 7.13 1ndmC1 TRP 662 HZ2 -0.06 -0.01 -0.01 -0.04 7.44 7.31 1ndmC1 TRP 662 HZ3 -0.17 0.02 0.01 -0.04 7.13 6.95 1ndmC1 TRP 662 HH2 -0.09 0.00 0.00 -0.04 7.19 7.07 1ndmC1 TRP 663 H 0.22 0.33 0.22 -0.55 7.97 8.20 1ndmC1 TRP 663 HA 0.11 0.08 1.07 -0.75 4.62 5.13 1ndmC1 TRP 663 HB2 0.08 0.08 0.03 -0.04 3.23 3.38 1ndmC1 TRP 663 HB3 0.06 0.04 0.05 -0.04 3.23 3.34 1ndmC1 TRP 663 HD1 0.09 -0.07 0.16 -0.04 7.22 7.35 1ndmC1 TRP 663 HE1 -0.13 0.05 0.02 -0.04 10.20 10.09 1ndmC1 TRP 663 HE3 0.03 -0.03 -0.09 -0.04 7.59 7.46 1ndmC1 TRP 663 HZ2 -0.29 0.02 -0.02 -0.04 7.44 7.11 1ndmC1 TRP 663 HZ3 -0.01 0.08 -0.17 -0.04 7.13 6.98 1ndmC1 TRP 663 HH2 -0.13 0.07 -0.04 -0.04 7.19 7.05 1ndmC1 CYS 664 H 0.18 0.25 0.15 -0.55 8.50 8.53 1ndmC1 CYS 664 HA 0.08 0.20 0.73 -0.75 4.58 4.83 1ndmC1 CYS 664 HB2 0.00 0.04 -0.33 -0.04 2.97 2.65 1ndmC1 CYS 664 HB3 0.12 0.07 -0.34 -0.04 2.97 2.78 1ndmC1 ASN 665 H -0.01 0.57 0.26 -0.55 8.53 8.80 1ndmC1 ASN 665 HA -0.01 0.19 0.98 -0.75 4.76 5.16 1ndmC1 ASN 665 HB2 -0.02 0.08 -0.02 -0.04 2.88 2.89 1ndmC1 ASN 665 HB3 -0.02 0.05 0.14 -0.04 2.79 2.92 1ndmC1 ASN 665 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1ndmC1 ASN 665 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.67 1ndmC1 ASP 666 H -0.00 0.23 0.21 -0.55 8.40 8.29 1ndmC1 ASP 666 HA -0.07 0.15 0.94 -0.75 4.63 4.90 1ndmC1 ASP 666 HB2 0.08 0.09 0.15 -0.04 2.71 2.99 1ndmC1 ASP 666 HB3 -0.05 -0.01 -0.06 -0.04 2.70 2.54 1ndmC1 GLY 667 H -0.01 0.04 0.02 -0.55 8.43 7.93 1ndmC1 GLY 667 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1ndmC1 GLY 667 HA3 -0.00 0.13 0.30 -0.51 4.01 3.93 1ndmC1 ARG 668 H 0.02 0.03 -0.63 -0.55 8.46 7.33 1ndmC1 ARG 668 HA -0.00 0.22 0.87 -0.75 4.34 4.68 1ndmC1 ARG 668 HB2 0.01 0.01 0.20 -0.04 1.90 2.09 1ndmC1 ARG 668 HB3 0.02 0.04 -0.05 -0.04 1.80 1.76 1ndmC1 ARG 668 HG2 0.05 0.05 -0.03 -0.04 1.67 1.71 1ndmC1 ARG 668 HG3 0.05 0.04 -0.02 -0.04 1.67 1.70 1ndmC1 ARG 668 HD2 0.04 -0.00 0.01 -0.04 3.22 3.23 1ndmC1 ARG 668 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1ndmC1 THR 669 H -0.01 0.08 -0.07 -0.55 8.28 7.73 1ndmC1 THR 669 HA -0.01 0.34 0.93 -0.75 4.39 4.89 1ndmC1 THR 669 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1ndmC1 THR 669 HG23 -0.06 -0.02 -0.33 -0.04 1.22 0.77 1ndmC1 PRO 670 HA -0.06 0.07 0.67 -0.51 4.44 4.61 1ndmC1 PRO 670 HB2 -0.06 0.05 0.02 -0.04 2.28 2.26 1ndmC1 PRO 670 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1ndmC1 PRO 670 HG2 -0.06 -0.02 0.17 -0.04 2.03 2.08 1ndmC1 PRO 670 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1ndmC1 PRO 670 HD2 -0.04 -0.03 0.21 -0.04 3.68 3.78 1ndmC1 PRO 670 HD3 -0.03 0.26 0.10 -0.04 3.65 3.95 1ndmC1 GLY 671 H -0.10 0.16 0.20 -0.55 8.43 8.15 1ndmC1 GLY 671 HA2 -0.15 0.04 0.35 -0.51 4.01 3.74 1ndmC1 GLY 671 HA3 -0.20 0.08 0.53 -0.51 4.01 3.91 1ndmC1 SER 672 H -0.14 0.07 -0.26 -0.55 8.46 7.59 1ndmC1 SER 672 HA -0.25 0.18 0.36 -0.75 4.49 4.03 1ndmC1 SER 672 HB2 -0.09 -0.03 0.04 -0.04 3.95 3.84 1ndmC1 SER 672 HB3 -0.08 -0.09 -0.03 -0.04 3.93 3.68 1ndmC1 ARG 673 H -0.19 -0.07 0.00 -0.55 8.46 7.64 1ndmC1 ARG 673 HA -0.11 0.22 0.87 -0.75 4.34 4.57 1ndmC1 ARG 673 HB2 -0.24 0.04 0.16 -0.04 1.90 1.82 1ndmC1 ARG 673 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 1ndmC1 ARG 673 HG2 -0.08 -0.01 0.07 -0.04 1.67 1.62 1ndmC1 ARG 673 HG3 -0.25 0.12 -0.04 -0.04 1.67 1.45 1ndmC1 ARG 673 HD2 0.35 -0.03 0.03 -0.04 3.22 3.53 1ndmC1 ARG 673 HD3 0.09 -0.02 0.01 -0.04 3.22 3.25 1ndmC1 ASN 674 H -0.07 -0.08 -0.23 -0.55 8.53 7.60 1ndmC1 ASN 674 HA 0.03 -0.09 -0.22 -0.75 4.76 3.72 1ndmC1 ASN 674 HB2 -0.02 -0.05 -0.34 -0.04 2.88 2.43 1ndmC1 ASN 674 HB3 -0.01 0.24 -0.11 -0.04 2.79 2.87 1ndmC1 ASN 674 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.87 1ndmC1 ASN 674 HD22 -0.00 0.08 -0.08 -0.04 7.74 7.69 1ndmC1 LEU 675 H -0.06 0.54 0.09 -0.55 8.37 8.40 1ndmC1 LEU 675 HA 0.02 0.14 0.39 -0.75 4.35 4.15 1ndmC1 LEU 675 HB2 -0.29 -0.00 0.11 -0.04 1.64 1.41 1ndmC1 LEU 675 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 1ndmC1 LEU 675 HG -0.06 0.00 0.03 -0.04 1.64 1.57 1ndmC1 LEU 675 HD13 -0.04 0.06 -0.11 -0.04 0.93 0.80 1ndmC1 LEU 675 HD23 -0.54 -0.01 -0.02 -0.04 0.89 0.27 1ndmC1 CYS 676 H 0.19 0.28 -0.16 -0.55 8.50 8.26 1ndmC1 CYS 676 HA 0.16 0.18 0.65 -0.75 4.58 4.81 1ndmC1 CYS 676 HB2 0.21 0.31 0.13 -0.04 2.97 3.58 1ndmC1 CYS 676 HB3 0.12 -0.04 0.04 -0.04 2.97 3.06 1ndmC1 ASN 677 H 0.07 0.38 -0.50 -0.55 8.53 7.94 1ndmC1 ASN 677 HA 0.03 0.01 0.28 -0.75 4.76 4.32 1ndmC1 ASN 677 HB2 0.04 0.09 0.10 -0.04 2.88 3.06 1ndmC1 ASN 677 HB3 0.02 -0.07 0.12 -0.04 2.79 2.82 1ndmC1 ASN 677 HD21 0.02 -0.01 0.00 -0.04 7.03 7.01 1ndmC1 ASN 677 HD22 0.02 -0.07 0.03 -0.04 7.74 7.68 1ndmC1 ILE 678 H 0.04 0.12 -0.05 -0.55 8.25 7.81 1ndmC1 ILE 678 HA 0.01 0.18 0.69 -0.75 4.18 4.30 1ndmC1 ILE 678 HB 0.05 0.20 -0.41 -0.04 1.89 1.68 1ndmC1 ILE 678 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 1ndmC1 ILE 678 HG13 0.01 -0.04 0.12 -0.04 1.21 1.26 1ndmC1 ILE 678 HG23 0.04 0.05 -0.29 -0.04 0.93 0.69 1ndmC1 ILE 678 HD13 0.02 0.05 0.08 -0.04 0.88 0.98 1ndmC1 PRO 679 HA -0.04 0.19 0.71 -0.51 4.44 4.79 1ndmC1 PRO 679 HB2 -0.04 -0.17 0.08 -0.04 2.28 2.10 1ndmC1 PRO 679 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 1ndmC1 PRO 679 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1ndmC1 PRO 679 HG3 -0.01 0.10 0.03 -0.04 2.03 2.10 1ndmC1 PRO 679 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1ndmC1 PRO 679 HD3 -0.00 0.24 0.18 -0.04 3.65 4.03 1ndmC1 CYS 680 H -0.15 0.78 0.23 -0.55 8.50 8.82 1ndmC1 CYS 680 HA -0.19 0.10 0.30 -0.75 4.58 4.03 1ndmC1 CYS 680 HB2 -0.60 0.02 -0.04 -0.04 2.97 2.31 1ndmC1 CYS 680 HB3 -1.67 0.07 -0.08 -0.04 2.97 1.25 1ndmC1 SER 681 H -0.15 0.07 -0.28 -0.55 8.46 7.56 1ndmC1 SER 681 HA -0.09 0.14 0.29 -0.75 4.49 4.07 1ndmC1 SER 681 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 1ndmC1 SER 681 HB3 -0.06 0.03 0.06 -0.04 3.93 3.92 1ndmC1 ALA 682 H -0.05 0.29 -0.40 -0.55 8.40 7.69 1ndmC1 ALA 682 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1ndmC1 ALA 682 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 1ndmC1 LEU 683 H -0.03 0.43 -0.54 -0.55 8.37 7.68 1ndmC1 LEU 683 HA 0.03 0.02 0.53 -0.75 4.35 4.18 1ndmC1 LEU 683 HB2 0.05 0.20 -0.03 -0.04 1.64 1.81 1ndmC1 LEU 683 HB3 0.09 -0.04 0.02 -0.04 1.64 1.67 1ndmC1 LEU 683 HG 0.01 0.04 -0.15 -0.04 1.64 1.50 1ndmC1 LEU 683 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1ndmC1 LEU 683 HD23 0.04 -0.02 -0.27 -0.04 0.89 0.60 1ndmC1 LEU 684 H 0.03 0.17 -0.50 -0.55 8.37 7.52 1ndmC1 LEU 684 HA 0.08 0.48 1.03 -0.75 4.35 5.19 1ndmC1 LEU 684 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 1ndmC1 LEU 684 HB3 0.08 -0.03 0.12 -0.04 1.64 1.76 1ndmC1 LEU 684 HG 0.12 -0.03 -0.25 -0.04 1.64 1.44 1ndmC1 LEU 684 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.00 1ndmC1 LEU 684 HD23 0.20 0.04 0.02 -0.04 0.89 1.11 1ndmC1 SER 685 H 0.03 0.05 -0.13 -0.55 8.46 7.86 1ndmC1 SER 685 HA 0.03 0.05 0.38 -0.75 4.49 4.20 1ndmC1 SER 685 HB2 0.02 0.01 0.17 -0.04 3.95 4.11 1ndmC1 SER 685 HB3 0.02 0.20 0.18 -0.04 3.93 4.29 1ndmC1 SER 686 H 0.02 0.10 0.17 -0.55 8.46 8.20 1ndmC1 SER 686 HA 0.04 0.22 0.53 -0.75 4.49 4.52 1ndmC1 SER 686 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.94 1ndmC1 SER 686 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.87 1ndmC1 ASP 687 H 0.03 0.02 -0.21 -0.55 8.40 7.70 1ndmC1 ASP 687 HA 0.06 0.15 0.73 -0.75 4.63 4.82 1ndmC1 ASP 687 HB2 0.03 0.05 0.07 -0.04 2.71 2.83 1ndmC1 ASP 687 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 1ndmC1 ILE 688 H -0.04 0.23 0.03 -0.55 8.25 7.92 1ndmC1 ILE 688 HA -0.06 0.21 0.45 -0.75 4.18 4.03 1ndmC1 ILE 688 HB -0.25 -0.04 0.08 -0.04 1.89 1.63 1ndmC1 ILE 688 HG12 -0.35 -0.01 0.02 -0.04 1.49 1.10 1ndmC1 ILE 688 HG13 -0.88 0.01 -0.26 -0.04 1.21 0.05 1ndmC1 ILE 688 HG23 -0.07 0.05 -0.09 -0.04 0.93 0.77 1ndmC1 ILE 688 HD13 -0.45 0.01 -0.13 -0.04 0.88 0.27 1ndmC1 THR 689 H -0.02 0.10 -0.49 -0.55 8.28 7.32 1ndmC1 THR 689 HA 0.09 0.11 0.31 -0.75 4.39 4.14 1ndmC1 THR 689 HB 0.05 -0.04 0.08 -0.04 4.32 4.36 1ndmC1 THR 689 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 1ndmC1 ALA 690 H 0.00 0.20 -0.06 -0.55 8.40 7.99 1ndmC1 ALA 690 HA 0.00 0.09 0.38 -0.75 4.34 4.05 1ndmC1 ALA 690 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 1ndmC1 SER 691 H -0.03 0.13 -0.38 -0.55 8.46 7.63 1ndmC1 SER 691 HA 0.01 0.04 0.40 -0.75 4.49 4.18 1ndmC1 SER 691 HB2 -0.06 0.05 0.09 -0.04 3.95 3.98 1ndmC1 SER 691 HB3 -0.06 -0.03 -0.06 -0.04 3.93 3.74 1ndmC1 VAL 692 H -0.13 0.60 -0.10 -0.55 8.24 8.06 1ndmC1 VAL 692 HA -0.25 0.00 0.46 -0.75 4.13 3.58 1ndmC1 VAL 692 HB -0.11 0.09 0.13 -0.04 2.12 2.19 1ndmC1 VAL 692 HG13 -0.30 0.02 -0.13 -0.04 0.97 0.53 1ndmC1 VAL 692 HG23 -0.32 0.02 -0.04 -0.04 0.95 0.57 1ndmC1 ASN 693 H -0.06 0.62 -0.02 -0.55 8.53 8.53 1ndmC1 ASN 693 HA -0.10 0.05 0.38 -0.75 4.76 4.33 1ndmC1 ASN 693 HB2 -0.01 0.04 0.15 -0.04 2.88 3.01 1ndmC1 ASN 693 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.75 1ndmC1 ASN 693 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 1ndmC1 ASN 693 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 1ndmC1 CYS 694 H -0.02 0.49 -0.24 -0.55 8.50 8.18 1ndmC1 CYS 694 HA 0.04 0.07 0.44 -0.75 4.58 4.37 1ndmC1 CYS 694 HB2 0.05 0.09 0.08 -0.04 2.97 3.14 1ndmC1 CYS 694 HB3 0.03 0.06 0.07 -0.04 2.97 3.09 1ndmC1 ALA 695 H -0.04 0.51 -0.17 -0.55 8.40 8.15 1ndmC1 ALA 695 HA 0.21 -0.04 0.38 -0.75 4.34 4.14 1ndmC1 ALA 695 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1ndmC1 LYS 696 H -0.17 0.59 -0.28 -0.55 8.42 8.01 1ndmC1 LYS 696 HA -0.08 -0.01 0.36 -0.75 4.32 3.84 1ndmC1 LYS 696 HB2 -0.19 0.16 0.12 -0.04 1.87 1.91 1ndmC1 LYS 696 HB3 -0.16 -0.05 -0.02 -0.04 1.79 1.53 1ndmC1 LYS 696 HG2 -1.68 -0.06 -0.01 -0.04 1.46 -0.33 1ndmC1 LYS 696 HG3 -0.64 0.09 0.01 -0.04 1.46 0.88 1ndmC1 LYS 696 HD2 -0.35 -0.03 -0.08 -0.04 1.69 1.20 1ndmC1 LYS 696 HD3 -0.60 -0.05 -0.02 -0.04 1.68 0.97 1ndmC1 LYS 696 HE2 -0.94 0.02 -0.08 -0.04 2.99 1.95 1ndmC1 LYS 696 HE3 -0.55 -0.06 -0.14 -0.04 2.99 2.19 1ndmC1 LYS 697 H -0.01 0.35 -0.29 -0.55 8.42 7.93 1ndmC1 LYS 697 HA 0.10 0.04 0.40 -0.75 4.32 4.10 1ndmC1 LYS 697 HB2 0.09 0.04 0.11 -0.04 1.87 2.07 1ndmC1 LYS 697 HB3 0.09 0.06 0.10 -0.04 1.79 1.99 1ndmC1 LYS 697 HG2 0.26 -0.04 -0.16 -0.04 1.46 1.47 1ndmC1 LYS 697 HG3 0.14 -0.02 0.02 -0.04 1.46 1.56 1ndmC1 LYS 697 HD2 0.16 0.03 -0.02 -0.04 1.69 1.81 1ndmC1 LYS 697 HD3 0.34 -0.07 -0.15 -0.04 1.68 1.76 1ndmC1 LYS 697 HE2 0.17 -0.06 -0.03 -0.04 2.99 3.02 1ndmC1 LYS 697 HE3 0.11 -0.03 -0.01 -0.04 2.99 3.03 1ndmC1 ILE 698 H -0.21 0.52 -0.11 -0.55 8.25 7.90 1ndmC1 ILE 698 HA -0.65 -0.02 0.35 -0.75 4.18 3.10 1ndmC1 ILE 698 HB -0.43 0.09 0.16 -0.04 1.89 1.67 1ndmC1 ILE 698 HG12 -3.55 -0.08 -0.01 -0.04 1.49 -2.19 1ndmC1 ILE 698 HG13 -0.88 0.30 0.02 -0.04 1.21 0.61 1ndmC1 ILE 698 HG23 -1.18 -0.01 -0.13 -0.04 0.93 -0.44 1ndmC1 ILE 698 HD13 -1.19 -0.04 -0.06 -0.04 0.88 -0.45 1ndmC1 VAL 699 H 0.15 0.69 -0.08 -0.55 8.24 8.45 1ndmC1 VAL 699 HA 0.03 0.08 0.25 -0.75 4.13 3.74 1ndmC1 VAL 699 HB 0.60 -0.02 0.00 -0.04 2.12 2.66 1ndmC1 VAL 699 HG13 0.51 0.03 -0.09 -0.04 0.97 1.38 1ndmC1 VAL 699 HG23 -0.00 -0.04 -0.09 -0.04 0.95 0.77 1ndmC1 SER 700 H 0.12 0.35 -0.56 -0.55 8.46 7.82 1ndmC1 SER 700 HA 0.09 0.01 0.43 -0.75 4.49 4.26 1ndmC1 SER 700 HB2 0.11 0.16 0.13 -0.04 3.95 4.31 1ndmC1 SER 700 HB3 0.07 -0.12 0.14 -0.04 3.93 3.99 1ndmC1 ASP 701 H 0.04 0.31 -0.64 -0.55 8.40 7.56 1ndmC1 ASP 701 HA 0.04 0.07 0.61 -0.75 4.63 4.60 1ndmC1 ASP 701 HB2 0.08 0.07 0.09 -0.04 2.71 2.91 1ndmC1 ASP 701 HB3 0.00 0.11 0.05 -0.04 2.70 2.82 1ndmC1 GLY 702 H 0.01 0.10 0.15 -0.55 8.43 8.15 1ndmC1 GLY 702 HA2 0.02 0.12 0.39 -0.51 4.01 4.03 1ndmC1 GLY 702 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 1ndmC1 ASN 703 H 0.00 0.07 -0.17 -0.55 8.53 7.88 1ndmC1 ASN 703 HA 0.04 0.17 0.59 -0.75 4.76 4.81 1ndmC1 ASN 703 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1ndmC1 ASN 703 HB3 0.01 0.01 0.03 -0.04 2.79 2.79 1ndmC1 ASN 703 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1ndmC1 ASN 703 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1ndmC1 GLY 704 H 0.05 0.46 -0.74 -0.55 8.43 7.66 1ndmC1 GLY 704 HA2 0.08 0.48 0.41 -0.51 4.01 4.46 1ndmC1 GLY 704 HA3 0.16 -0.07 0.37 -0.51 4.01 3.96 1ndmC1 MET 705 H -0.39 0.15 0.18 -0.55 8.47 7.86 1ndmC1 MET 705 HA -0.14 0.11 0.48 -0.75 4.52 4.21 1ndmC1 MET 705 HB2 -2.00 0.02 0.09 -0.04 2.15 0.21 1ndmC1 MET 705 HB3 -2.30 -0.04 0.06 -0.04 2.03 -0.29 1ndmC1 MET 705 HG2 -1.34 0.03 0.01 -0.04 2.63 1.29 1ndmC1 MET 705 HG3 -2.45 0.06 0.03 -0.04 2.56 0.17 1ndmC1 MET 705 HE3 -2.00 -0.01 -0.14 -0.04 2.10 -0.08 1ndmC1 ASN 706 H -0.02 0.42 -0.18 -0.55 8.53 8.20 1ndmC1 ASN 706 HA 0.46 -0.02 0.32 -0.75 4.76 4.77 1ndmC1 ASN 706 HB2 0.08 0.29 0.08 -0.04 2.88 3.29 1ndmC1 ASN 706 HB3 0.13 -0.06 0.05 -0.04 2.79 2.87 1ndmC1 ASN 706 HD21 0.21 -0.05 -0.01 -0.04 7.03 7.14 1ndmC1 ASN 706 HD22 0.13 0.16 0.01 -0.04 7.74 8.00 1ndmC1 ALA 707 H -0.13 0.31 -0.80 -0.55 8.40 7.22 1ndmC1 ALA 707 HA -0.16 0.01 0.33 -0.75 4.34 3.77 1ndmC1 ALA 707 HB3 -0.62 0.00 -0.03 -0.04 1.41 0.72 1ndmC1 TRP 708 H 0.20 0.71 -0.27 -0.55 7.97 8.06 1ndmC1 TRP 708 HA 0.01 0.16 0.87 -0.75 4.62 4.91 1ndmC1 TRP 708 HB2 -0.08 0.11 0.21 -0.04 3.23 3.43 1ndmC1 TRP 708 HB3 0.05 -0.16 0.06 -0.04 3.23 3.14 1ndmC1 TRP 708 HD1 -0.01 0.04 0.01 -0.04 7.22 7.21 1ndmC1 TRP 708 HE1 -0.06 0.22 -0.04 -0.04 10.20 10.28 1ndmC1 TRP 708 HE3 -0.50 0.08 0.12 -0.04 7.59 7.25 1ndmC1 TRP 708 HZ2 -0.12 -0.03 -0.03 -0.04 7.44 7.21 1ndmC1 TRP 708 HZ3 -0.28 -0.00 -0.09 -0.04 7.13 6.71 1ndmC1 TRP 708 HH2 -0.01 0.14 0.06 -0.04 7.19 7.33 1ndmC1 VAL 709 H 0.12 0.28 0.07 -0.55 8.24 8.17 1ndmC1 VAL 709 HA 0.12 0.10 0.33 -0.75 4.13 3.93 1ndmC1 VAL 709 HB 0.09 -0.01 0.09 -0.04 2.12 2.25 1ndmC1 VAL 709 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1ndmC1 VAL 709 HG23 0.05 0.04 0.08 -0.04 0.95 1.07 1ndmC1 ALA 710 H 0.17 0.15 -0.17 -0.55 8.40 8.01 1ndmC1 ALA 710 HA 0.04 0.08 0.33 -0.75 4.34 4.03 1ndmC1 ALA 710 HB3 0.13 0.03 -0.11 -0.04 1.41 1.42 1ndmC1 TRP 711 H 0.35 0.20 -0.37 -0.55 7.97 7.60 1ndmC1 TRP 711 HA -0.09 0.00 0.40 -0.75 4.62 4.17 1ndmC1 TRP 711 HB2 -0.12 -0.05 0.09 -0.04 3.23 3.11 1ndmC1 TRP 711 HB3 0.04 0.33 0.16 -0.04 3.23 3.72 1ndmC1 TRP 711 HD1 -0.26 0.06 0.02 -0.04 7.22 7.00 1ndmC1 TRP 711 HE1 -0.19 -0.07 -0.06 -0.04 10.20 9.84 1ndmC1 TRP 711 HE3 0.00 0.18 -0.29 -0.04 7.59 7.43 1ndmC1 TRP 711 HZ2 0.05 -0.02 -0.03 -0.04 7.44 7.39 1ndmC1 TRP 711 HZ3 0.02 0.03 -0.15 -0.04 7.13 6.99 1ndmC1 TRP 711 HH2 0.10 0.04 -0.03 -0.04 7.19 7.25 1ndmC1 ARG 712 H 0.25 0.48 -0.07 -0.55 8.46 8.56 1ndmC1 ARG 712 HA -0.46 -0.05 0.39 -0.75 4.34 3.47 1ndmC1 ARG 712 HB2 0.03 0.10 0.18 -0.04 1.90 2.18 1ndmC1 ARG 712 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.72 1ndmC1 ARG 712 HG2 0.41 -0.12 0.03 -0.04 1.67 1.94 1ndmC1 ARG 712 HG3 0.26 0.13 -0.07 -0.04 1.67 1.95 1ndmC1 ARG 712 HD2 0.10 -0.06 0.02 -0.04 3.22 3.24 1ndmC1 ARG 712 HD3 0.14 0.10 0.07 -0.04 3.22 3.49 1ndmC1 ASN 713 H -0.08 0.51 -0.06 -0.55 8.53 8.35 1ndmC1 ASN 713 HA -0.14 0.06 0.42 -0.75 4.76 4.34 1ndmC1 ASN 713 HB2 -0.10 0.04 0.06 -0.04 2.88 2.84 1ndmC1 ASN 713 HB3 -0.10 -0.03 0.04 -0.04 2.79 2.66 1ndmC1 ASN 713 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 1ndmC1 ASN 713 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.61 1ndmC1 ARG 714 H -0.31 0.33 -0.19 -0.55 8.46 7.73 1ndmC1 ARG 714 HA -0.34 0.26 1.10 -0.75 4.34 4.60 1ndmC1 ARG 714 HB2 -0.77 0.12 0.05 -0.04 1.90 1.25 1ndmC1 ARG 714 HB3 -1.43 -0.07 0.03 -0.04 1.80 0.30 1ndmC1 ARG 714 HG2 -0.42 -0.02 -0.01 -0.04 1.67 1.18 1ndmC1 ARG 714 HG3 -0.30 -0.00 -0.48 -0.04 1.67 0.85 1ndmC1 ARG 714 HD2 -0.22 0.01 -0.04 -0.04 3.22 2.92 1ndmC1 ARG 714 HD3 -0.65 -0.03 -0.02 -0.04 3.22 2.48 1ndmC1 CYS 715 H -0.54 0.50 0.14 -0.55 8.50 8.05 1ndmC1 CYS 715 HA -0.18 0.16 0.99 -0.75 4.58 4.79 1ndmC1 CYS 715 HB2 -0.92 0.04 0.14 -0.04 2.97 2.19 1ndmC1 CYS 715 HB3 -0.12 -0.12 -0.01 -0.04 2.97 2.68 1ndmC1 LYS 716 H -1.26 0.65 0.23 -0.55 8.42 7.48 1ndmC1 LYS 716 HA -0.76 -0.11 0.39 -0.75 4.32 3.08 1ndmC1 LYS 716 HB2 -2.09 -0.06 0.08 -0.04 1.87 -0.25 1ndmC1 LYS 716 HB3 -0.66 0.30 0.22 -0.04 1.79 1.61 1ndmC1 LYS 716 HG2 -0.25 0.03 -0.20 -0.04 1.46 1.00 1ndmC1 LYS 716 HG3 -0.29 -0.08 0.03 -0.04 1.46 1.07 1ndmC1 LYS 716 HD2 -0.10 -0.05 -0.01 -0.04 1.69 1.49 1ndmC1 LYS 716 HD3 -0.18 0.07 0.01 -0.04 1.68 1.53 1ndmC1 LYS 716 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1ndmC1 LYS 716 HE3 0.18 -0.03 -0.02 -0.04 2.99 3.09 1ndmC1 GLY 717 H -0.11 0.06 0.19 -0.55 8.43 8.02 1ndmC1 GLY 717 HA2 -0.05 -0.05 0.40 -0.51 4.01 3.80 1ndmC1 GLY 717 HA3 -0.10 0.14 0.54 -0.51 4.01 4.08 1ndmC1 THR 718 H -0.13 0.51 -0.58 -0.55 8.28 7.53 1ndmC1 THR 718 HA -0.03 0.08 0.49 -0.75 4.39 4.18 1ndmC1 THR 718 HB 0.01 -0.11 0.05 -0.04 4.32 4.22 1ndmC1 THR 718 HG23 -0.11 0.09 -0.22 -0.04 1.22 0.94 1ndmC1 ASP 719 H 0.02 0.19 0.09 -0.55 8.40 8.16 1ndmC1 ASP 719 HA 0.05 0.13 0.64 -0.75 4.63 4.69 1ndmC1 ASP 719 HB2 0.02 0.11 0.13 -0.04 2.71 2.92 1ndmC1 ASP 719 HB3 0.02 0.04 0.25 -0.04 2.70 2.96 1ndmC1 VAL 720 H 0.12 0.53 0.03 -0.55 8.24 8.36 1ndmC1 VAL 720 HA 0.39 0.14 0.28 -0.75 4.13 4.18 1ndmC1 VAL 720 HB 0.25 -0.01 -0.34 -0.04 2.12 1.98 1ndmC1 VAL 720 HG13 0.16 0.09 -0.07 -0.04 0.97 1.10 1ndmC1 VAL 720 HG23 0.16 0.00 -0.13 -0.04 0.95 0.94 1ndmC1 GLN 721 H 0.11 0.13 -0.60 -0.55 8.47 7.57 1ndmC1 GLN 721 HA 0.13 -0.03 0.39 -0.75 4.36 4.09 1ndmC1 GLN 721 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 1ndmC1 GLN 721 HB3 0.05 0.08 -0.02 -0.04 2.02 2.09 1ndmC1 GLN 721 HG2 0.05 0.02 -0.09 -0.04 2.40 2.34 1ndmC1 GLN 721 HG3 0.07 -0.06 0.05 -0.04 2.39 2.41 1ndmC1 GLN 721 HE21 0.03 0.05 -0.01 -0.04 6.97 6.99 1ndmC1 GLN 721 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1ndmC1 ALA 722 H 0.05 0.45 -0.23 -0.55 8.40 8.13 1ndmC1 ALA 722 HA -0.03 0.04 0.41 -0.75 4.34 4.00 1ndmC1 ALA 722 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1ndmC1 TRP 723 H 0.25 0.37 -0.45 -0.55 7.97 7.60 1ndmC1 TRP 723 HA 0.07 0.13 0.43 -0.75 4.62 4.50 1ndmC1 TRP 723 HB2 0.09 0.18 0.15 -0.04 3.23 3.61 1ndmC1 TRP 723 HB3 0.10 -0.06 -0.01 -0.04 3.23 3.22 1ndmC1 TRP 723 HD1 0.10 -0.04 0.04 -0.04 7.22 7.28 1ndmC1 TRP 723 HE1 0.21 0.07 -0.03 -0.04 10.20 10.41 1ndmC1 TRP 723 HE3 0.17 -0.04 0.01 -0.04 7.59 7.68 1ndmC1 TRP 723 HZ2 0.07 0.05 -0.03 -0.04 7.44 7.49 1ndmC1 TRP 723 HZ3 0.17 -0.03 -0.02 -0.04 7.13 7.22 1ndmC1 TRP 723 HH2 -0.19 0.03 -0.03 -0.04 7.19 6.95 1ndmC1 ILE 724 H 0.16 0.37 -0.31 -0.55 8.25 7.93 1ndmC1 ILE 724 HA 0.12 0.17 0.77 -0.75 4.18 4.49 1ndmC1 ILE 724 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 1ndmC1 ILE 724 HG12 0.12 0.10 0.07 -0.04 1.49 1.73 1ndmC1 ILE 724 HG13 0.07 0.06 -0.24 -0.04 1.21 1.06 1ndmC1 ILE 724 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.81 1ndmC1 ILE 724 HD13 0.08 -0.05 -0.01 -0.04 0.88 0.86 1ndmC1 ARG 725 H 0.04 0.26 -0.41 -0.55 8.46 7.79 1ndmC1 ARG 725 HA 0.02 -0.02 0.46 -0.75 4.34 4.04 1ndmC1 ARG 725 HB2 -0.02 -0.09 0.18 -0.04 1.90 1.94 1ndmC1 ARG 725 HB3 -0.05 0.26 0.22 -0.04 1.80 2.18 1ndmC1 ARG 725 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.57 1ndmC1 ARG 725 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1ndmC1 ARG 725 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.17 1ndmC1 ARG 725 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1ndmC1 GLY 726 H 0.01 0.14 0.17 -0.55 8.43 8.20 1ndmC1 GLY 726 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 1ndmC1 GLY 726 HA3 -0.00 0.16 0.60 -0.51 4.01 4.26 1ndmC1 CYS 727 H 0.02 0.42 -0.31 -0.55 8.50 8.09 1ndmC1 CYS 727 HA 0.02 0.10 0.70 -0.75 4.58 4.64 1ndmC1 CYS 727 HB2 0.04 0.09 0.09 -0.04 2.97 3.14 1ndmC1 CYS 727 HB3 0.02 -0.03 -0.06 -0.04 2.97 2.86 1ndmC1 ARG 728 H 0.01 0.19 0.07 -0.55 8.46 8.18 1ndmC1 ARG 728 HA 0.01 0.11 0.67 -0.75 4.34 4.38 1ndmC1 ARG 728 HB2 0.01 -0.01 0.20 -0.04 1.90 2.05 1ndmC1 ARG 728 HB3 0.01 0.04 0.13 -0.04 1.80 1.93 1ndmC1 ARG 728 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1ndmC1 ARG 728 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 1ndmC1 ARG 728 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1ndmC1 ARG 728 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1ndmC1 LEU 729 H 0.02 0.28 -0.09 -0.55 8.37 8.04 1ndmC1 LEU 729 HA 0.01 0.26 0.69 -0.75 4.35 4.56 1ndmC1 LEU 729 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 1ndmC1 LEU 729 HB3 0.02 -0.02 -0.27 -0.04 1.64 1.33 1ndmC1 LEU 729 HG 0.03 0.00 -0.02 -0.04 1.64 1.61 1ndmC1 LEU 729 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 1ndmC1 LEU 729 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.81