============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 10 1.000 30.900 -0.869 5.739 -99.200 -91.000 PHE 13 1.000 24.278 -3.906 8.283 -99.200 -91.000 TRP 22 1.040 27.508 -0.689 -4.014 -99.200 -91.000 TRP6 22 1.020 29.525 0.272 -4.752 -99.200 -91.000 PHE 47 1.000 33.239 -7.093 13.299 -99.200 -91.000 TYR 48 0.840 38.356 -10.155 12.412 -99.200 -91.000 HIS 61 0.900 40.600 3.719 -6.924 -99.200 -91.000 TYR 113 0.840 44.117 5.863 15.422 -99.200 -91.000 TRP 114 1.040 40.523 13.267 18.656 -99.200 -91.000 TRP6 114 1.020 38.492 13.348 19.864 -99.200 -91.000 TYR 137 0.840 30.418 14.579 19.509 -99.200 -91.000 PHE 142 1.000 27.837 -5.466 12.729 -99.200 -91.000 HIS 146 0.900 37.107 -4.292 12.143 -99.200 -91.000 PHE 148 1.000 35.715 7.221 12.321 -99.200 -91.000 TYR 149 0.840 41.305 1.941 16.286 -99.200 -91.000 HIS 158 0.900 51.494 1.240 7.490 -99.200 -91.000 HIS 159 0.900 49.003 4.741 3.114 -99.200 -91.000 HIS 161 0.900 49.742 10.832 1.588 -99.200 -91.000 PHE 166 1.000 31.790 4.830 8.758 -99.200 -91.000 HIS 168 0.900 27.386 5.055 11.116 -99.200 -91.000 TYR 171 0.840 16.793 1.499 8.550 -99.200 -91.000 HIS 188 0.900 16.355 15.360 -0.114 -99.200 -91.000 HIS 203 0.900 36.645 24.696 2.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1augD1 MET 631 HA -0.01 -0.06 0.21 -0.75 4.52 3.91 1augD1 MET 631 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 1augD1 MET 631 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1augD1 MET 631 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 1augD1 MET 631 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.53 1augD1 MET 631 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1augD1 GLU 632 H -0.00 0.16 0.11 -0.55 8.60 8.32 1augD1 GLU 632 HA -0.01 0.28 0.79 -0.75 4.29 4.59 1augD1 GLU 632 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 1augD1 GLU 632 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 1augD1 GLU 632 HG2 -0.00 0.08 -0.32 -0.04 2.34 2.06 1augD1 GLU 632 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.24 1augD1 LYS 633 H -0.01 0.77 0.31 -0.55 8.42 8.94 1augD1 LYS 633 HA 0.00 0.15 0.98 -0.75 4.32 4.70 1augD1 LYS 633 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 1augD1 LYS 633 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.72 1augD1 LYS 633 HG2 -0.01 -0.08 -0.23 -0.04 1.46 1.11 1augD1 LYS 633 HG3 -0.01 0.14 -0.01 -0.04 1.46 1.54 1augD1 LYS 633 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1augD1 LYS 633 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 1augD1 LYS 633 HE2 0.00 0.08 -0.01 -0.04 2.99 3.02 1augD1 LYS 633 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1augD1 LYS 634 H 0.01 0.17 0.24 -0.55 8.42 8.28 1augD1 LYS 634 HA -0.01 0.24 0.83 -0.75 4.32 4.62 1augD1 LYS 634 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 1augD1 LYS 634 HB3 0.01 -0.11 0.22 -0.04 1.79 1.88 1augD1 LYS 634 HG2 0.03 0.13 -0.14 -0.04 1.46 1.44 1augD1 LYS 634 HG3 -0.02 -0.01 -0.17 -0.04 1.46 1.22 1augD1 LYS 634 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 1augD1 LYS 634 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1augD1 LYS 634 HE2 0.12 -0.00 -0.01 -0.04 2.99 3.05 1augD1 LYS 634 HE3 0.06 -0.08 -0.03 -0.04 2.99 2.89 1augD1 VAL 635 H -0.03 0.84 0.42 -0.55 8.24 8.92 1augD1 VAL 635 HA -0.04 0.21 0.92 -0.75 4.13 4.47 1augD1 VAL 635 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 1augD1 VAL 635 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 1augD1 VAL 635 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 1augD1 LEU 636 H -0.06 0.63 0.31 -0.55 8.37 8.71 1augD1 LEU 636 HA -0.13 0.22 0.89 -0.75 4.35 4.58 1augD1 LEU 636 HB2 -0.07 0.05 0.09 -0.04 1.64 1.67 1augD1 LEU 636 HB3 -0.07 -0.12 0.17 -0.04 1.64 1.58 1augD1 LEU 636 HG -0.07 0.06 -0.12 -0.04 1.64 1.47 1augD1 LEU 636 HD13 -0.03 -0.04 -0.19 -0.04 0.93 0.63 1augD1 LEU 636 HD23 -0.13 0.02 -0.20 -0.04 0.89 0.54 1augD1 LEU 637 H -0.08 0.71 0.41 -0.55 8.37 8.87 1augD1 LEU 637 HA -0.08 0.33 0.96 -0.75 4.35 4.81 1augD1 LEU 637 HB2 -0.05 0.07 0.09 -0.04 1.64 1.70 1augD1 LEU 637 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.47 1augD1 LEU 637 HG -0.07 -0.04 -0.04 -0.04 1.64 1.44 1augD1 LEU 637 HD13 -0.07 0.02 -0.21 -0.04 0.93 0.64 1augD1 LEU 637 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 1augD1 THR 638 H -0.11 0.41 0.41 -0.55 8.28 8.43 1augD1 THR 638 HA 0.02 0.38 1.03 -0.75 4.39 5.07 1augD1 THR 638 HB -0.17 0.02 0.07 -0.04 4.32 4.19 1augD1 THR 638 HG23 -0.08 0.01 -0.22 -0.04 1.22 0.88 1augD1 GLY 639 H 0.02 0.53 0.41 -0.55 8.43 8.83 1augD1 GLY 639 HA2 0.01 0.24 0.65 -0.51 4.01 4.40 1augD1 GLY 639 HA3 0.29 0.01 0.03 -0.51 4.01 3.83 1augD1 PHE 640 H 0.29 0.09 0.19 -0.55 8.34 8.35 1augD1 PHE 640 HA -0.03 0.35 1.04 -0.75 4.62 5.22 1augD1 PHE 640 HB2 0.14 -0.12 0.16 -0.04 3.15 3.29 1augD1 PHE 640 HB3 0.05 0.06 0.11 -0.04 3.06 3.24 1augD1 PHE 640 HD2 0.02 0.01 -0.09 -0.04 7.28 7.17 1augD1 PHE 640 HE2 0.12 0.02 -0.14 -0.04 7.38 7.33 1augD1 PHE 640 HZ 0.11 0.03 -0.16 -0.04 7.32 7.26 1augD1 ASP 641 H 0.12 0.35 0.24 -0.55 8.40 8.55 1augD1 ASP 641 HA 0.08 0.11 0.71 -0.75 4.63 4.78 1augD1 ASP 641 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 1augD1 ASP 641 HB3 -0.09 0.02 0.08 -0.04 2.70 2.67 1augD1 PRO 642 HA 0.24 0.04 0.74 -0.51 4.44 4.95 1augD1 PRO 642 HB2 0.07 0.23 -0.19 -0.04 2.28 2.34 1augD1 PRO 642 HB3 0.06 0.02 -0.33 -0.04 2.02 1.74 1augD1 PRO 642 HG2 0.10 0.26 -0.37 -0.04 2.03 1.98 1augD1 PRO 642 HG3 0.15 -0.16 -0.47 -0.04 2.03 1.51 1augD1 PRO 642 HD2 0.09 0.17 0.13 -0.04 3.68 4.03 1augD1 PRO 642 HD3 0.11 0.07 0.17 -0.04 3.65 3.95 1augD1 PHE 643 H 0.02 0.17 0.21 -0.55 8.34 8.19 1augD1 PHE 643 HA 0.05 0.23 0.64 -0.75 4.62 4.79 1augD1 PHE 643 HB2 0.10 -0.01 0.17 -0.04 3.15 3.36 1augD1 PHE 643 HB3 0.05 0.02 -0.05 -0.04 3.06 3.04 1augD1 PHE 643 HD2 0.05 0.08 0.01 -0.04 7.28 7.37 1augD1 PHE 643 HE2 -0.01 -0.01 0.06 -0.04 7.38 7.37 1augD1 PHE 643 HZ 0.03 0.06 0.07 -0.04 7.32 7.45 1augD1 GLY 644 H 0.26 0.21 0.12 -0.55 8.43 8.48 1augD1 GLY 644 HA2 0.06 0.08 0.42 -0.51 4.01 4.06 1augD1 GLY 644 HA3 -0.11 0.01 0.70 -0.51 4.01 4.09 1augD1 GLY 645 H -0.11 0.15 0.30 -0.55 8.43 8.23 1augD1 GLY 645 HA2 -0.01 0.16 0.41 -0.51 4.01 4.06 1augD1 GLY 645 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1augD1 GLU 646 H -0.09 0.36 0.18 -0.55 8.60 8.51 1augD1 GLU 646 HA -0.06 0.11 0.71 -0.75 4.29 4.30 1augD1 GLU 646 HB2 -0.10 -0.03 0.20 -0.04 2.09 2.12 1augD1 GLU 646 HB3 -0.05 -0.02 0.26 -0.04 1.99 2.14 1augD1 GLU 646 HG2 -0.21 -0.06 0.22 -0.04 2.34 2.25 1augD1 GLU 646 HG3 -0.17 -0.03 0.17 -0.04 2.34 2.26 1augD1 THR 647 H -0.01 0.11 0.22 -0.55 8.28 8.05 1augD1 THR 647 HA 0.02 0.25 0.88 -0.75 4.39 4.78 1augD1 THR 647 HB 0.02 0.00 0.01 -0.04 4.32 4.31 1augD1 THR 647 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1augD1 VAL 648 H 0.03 0.10 0.15 -0.55 8.24 7.97 1augD1 VAL 648 HA 0.10 0.26 0.81 -0.75 4.13 4.55 1augD1 VAL 648 HB 0.07 -0.01 -0.08 -0.04 2.12 2.06 1augD1 VAL 648 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 1augD1 VAL 648 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1augD1 ASN 649 H 0.19 0.32 0.02 -0.55 8.53 8.51 1augD1 ASN 649 HD21 0.45 -0.17 0.11 -0.04 7.03 7.38 1augD1 ASN 649 HD22 0.43 0.50 0.00 -0.04 7.74 8.64 1augD1 ASN 649 HA 0.15 0.23 0.85 -0.75 4.76 5.24 1augD1 ASN 649 HB2 0.24 0.05 -0.48 -0.04 2.88 2.65 1augD1 ASN 649 HB3 0.29 0.13 0.17 -0.04 2.79 3.34 1augD1 PRO 650 HA 0.07 0.06 0.56 -0.51 4.44 4.62 1augD1 PRO 650 HB2 0.11 0.11 -0.07 -0.04 2.28 2.39 1augD1 PRO 650 HB3 0.07 0.07 -0.00 -0.04 2.02 2.12 1augD1 PRO 650 HG2 0.11 -0.02 0.06 -0.04 2.03 2.15 1augD1 PRO 650 HG3 0.07 0.03 -0.00 -0.04 2.03 2.09 1augD1 PRO 650 HD2 0.14 0.13 0.14 -0.04 3.68 4.04 1augD1 PRO 650 HD3 0.10 0.29 -0.43 -0.04 3.65 3.57 1augD1 SER 651 H 0.20 0.09 -0.31 -0.55 8.46 7.90 1augD1 SER 651 HA 0.09 0.17 0.38 -0.75 4.49 4.37 1augD1 SER 651 HB2 0.14 0.18 -0.16 -0.04 3.95 4.06 1augD1 SER 651 HB3 0.20 -0.04 -0.19 -0.04 3.93 3.86 1augD1 TRP 652 H 0.33 0.17 -0.16 -0.55 7.97 7.76 1augD1 TRP 652 HE1 0.01 0.03 -0.08 -0.04 10.20 10.13 1augD1 TRP 652 HA -0.00 0.08 0.43 -0.75 4.62 4.37 1augD1 TRP 652 HB2 0.05 0.13 -0.09 -0.04 3.23 3.28 1augD1 TRP 652 HB3 0.06 0.05 0.16 -0.04 3.23 3.45 1augD1 TRP 652 HD1 0.03 -0.03 -0.06 -0.04 7.22 7.13 1augD1 TRP 652 HE3 -0.04 -0.03 -0.08 -0.04 7.59 7.39 1augD1 TRP 652 HZ2 0.00 0.05 -0.07 -0.04 7.44 7.38 1augD1 TRP 652 HZ3 -0.04 0.05 -0.52 -0.04 7.13 6.58 1augD1 TRP 652 HH2 -0.02 0.11 -0.17 -0.04 7.19 7.08 1augD1 GLU 653 H 0.08 0.42 -0.02 -0.55 8.60 8.54 1augD1 GLU 653 HA -0.36 0.07 0.27 -0.75 4.29 3.51 1augD1 GLU 653 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.11 1augD1 GLU 653 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.86 1augD1 GLU 653 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 1augD1 GLU 653 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1augD1 ALA 654 H -0.05 0.44 -0.36 -0.55 8.40 7.88 1augD1 ALA 654 HA -0.10 0.07 0.55 -0.75 4.34 4.10 1augD1 ALA 654 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.31 1augD1 VAL 655 H -0.12 0.42 -0.17 -0.55 8.24 7.83 1augD1 VAL 655 HA -0.11 0.09 0.28 -0.75 4.13 3.63 1augD1 VAL 655 HB -0.03 -0.00 -0.13 -0.04 2.12 1.91 1augD1 VAL 655 HG13 -0.03 0.09 -0.10 -0.04 0.97 0.89 1augD1 VAL 655 HG23 0.10 0.02 -0.20 -0.04 0.95 0.83 1augD1 LYS 656 H -0.67 0.61 -0.14 -0.55 8.42 7.66 1augD1 LYS 656 HA -0.59 0.01 0.36 -0.75 4.32 3.34 1augD1 LYS 656 HB2 -2.22 -0.02 0.03 -0.04 1.87 -0.38 1augD1 LYS 656 HB3 -0.76 0.10 0.05 -0.04 1.79 1.14 1augD1 LYS 656 HG2 -0.34 0.03 -0.16 -0.04 1.46 0.95 1augD1 LYS 656 HG3 -0.50 -0.03 -0.03 -0.04 1.46 0.85 1augD1 LYS 656 HD2 -0.90 -0.07 -0.11 -0.04 1.69 0.57 1augD1 LYS 656 HD3 -0.45 0.06 -0.04 -0.04 1.68 1.21 1augD1 LYS 656 HE2 -0.12 0.03 -0.06 -0.04 2.99 2.80 1augD1 LYS 656 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1augD1 ARG 657 H -0.26 0.30 -0.47 -0.55 8.46 7.47 1augD1 ARG 657 HA -0.14 0.16 0.54 -0.75 4.34 4.14 1augD1 ARG 657 HB2 -0.10 -0.03 0.13 -0.04 1.90 1.87 1augD1 ARG 657 HB3 -0.14 -0.05 0.04 -0.04 1.80 1.60 1augD1 ARG 657 HG2 -0.13 0.20 0.10 -0.04 1.67 1.80 1augD1 ARG 657 HG3 -0.09 -0.02 -0.07 -0.04 1.67 1.44 1augD1 ARG 657 HD2 -0.08 -0.10 -0.03 -0.04 3.22 2.96 1augD1 ARG 657 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1augD1 LEU 658 H -0.15 0.37 -0.65 -0.55 8.37 7.40 1augD1 LEU 658 HA -0.07 0.12 0.74 -0.75 4.35 4.39 1augD1 LEU 658 HB2 -0.09 0.07 0.04 -0.04 1.64 1.62 1augD1 LEU 658 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 1augD1 LEU 658 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1augD1 LEU 658 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1augD1 LEU 658 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.70 1augD1 ASN 659 H -0.11 0.36 -0.24 -0.55 8.53 7.99 1augD1 ASN 659 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1augD1 ASN 659 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1augD1 ASN 659 HA -0.05 -0.03 0.34 -0.75 4.76 4.26 1augD1 ASN 659 HB2 -0.06 -0.03 0.18 -0.04 2.88 2.93 1augD1 ASN 659 HB3 -0.05 0.06 0.20 -0.04 2.79 2.95 1augD1 GLY 660 H -0.04 0.68 0.42 -0.55 8.43 8.95 1augD1 GLY 660 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 1augD1 GLY 660 HA3 -0.02 0.03 0.55 -0.51 4.01 4.06 1augD1 ALA 661 H -0.04 0.48 -0.20 -0.55 8.40 8.09 1augD1 ALA 661 HA -0.03 0.04 0.41 -0.75 4.34 4.01 1augD1 ALA 661 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.35 1augD1 ALA 662 H -0.02 0.25 0.24 -0.55 8.40 8.32 1augD1 ALA 662 HA -0.02 0.34 0.99 -0.75 4.34 4.90 1augD1 ALA 662 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1augD1 GLU 663 H -0.02 0.81 0.12 -0.55 8.60 8.97 1augD1 GLU 663 HA -0.02 0.05 0.76 -0.75 4.29 4.33 1augD1 GLU 663 HB2 -0.02 -0.01 -0.12 -0.04 2.09 1.89 1augD1 GLU 663 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 1augD1 GLU 663 HG2 -0.02 0.22 0.01 -0.04 2.34 2.51 1augD1 GLU 663 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.13 1augD1 GLY 664 H -0.01 0.09 0.09 -0.55 8.43 8.05 1augD1 GLY 664 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 1augD1 GLY 664 HA3 -0.02 0.07 0.50 -0.51 4.01 4.04 1augD1 PRO 665 HA -0.02 0.24 0.59 -0.51 4.44 4.74 1augD1 PRO 665 HB2 -0.03 0.02 -0.16 -0.04 2.28 2.07 1augD1 PRO 665 HB3 -0.02 0.06 -0.07 -0.04 2.02 1.94 1augD1 PRO 665 HG2 -0.05 0.06 -0.05 -0.04 2.03 1.95 1augD1 PRO 665 HG3 -0.04 0.02 0.03 -0.04 2.03 2.01 1augD1 PRO 665 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 1augD1 PRO 665 HD3 -0.03 -0.00 0.24 -0.04 3.65 3.82 1augD1 ALA 666 H -0.02 0.50 -0.14 -0.55 8.40 8.20 1augD1 ALA 666 HA -0.02 0.24 0.73 -0.75 4.34 4.54 1augD1 ALA 666 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.29 1augD1 SER 667 H -0.02 0.57 0.41 -0.55 8.46 8.88 1augD1 SER 667 HA -0.02 0.20 0.90 -0.75 4.49 4.81 1augD1 SER 667 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 1augD1 SER 667 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 1augD1 ILE 668 H -0.03 0.74 0.25 -0.55 8.25 8.66 1augD1 ILE 668 HA -0.05 0.30 1.01 -0.75 4.18 4.69 1augD1 ILE 668 HB -0.04 0.09 0.19 -0.04 1.89 2.09 1augD1 ILE 668 HG12 -0.04 -0.02 -0.16 -0.04 1.49 1.23 1augD1 ILE 668 HG13 -0.03 -0.09 -0.43 -0.04 1.21 0.61 1augD1 ILE 668 HG23 -0.06 -0.04 -0.16 -0.04 0.93 0.63 1augD1 ILE 668 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 1augD1 VAL 669 H -0.10 0.76 0.48 -0.55 8.24 8.82 1augD1 VAL 669 HA -0.08 0.05 0.96 -0.75 4.13 4.31 1augD1 VAL 669 HB -0.44 -0.02 -0.01 -0.04 2.12 1.60 1augD1 VAL 669 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1augD1 VAL 669 HG23 -0.34 -0.00 -0.07 -0.04 0.95 0.49 1augD1 SER 670 H -0.04 0.25 0.21 -0.55 8.46 8.33 1augD1 SER 670 HA 0.00 0.35 0.95 -0.75 4.49 5.03 1augD1 SER 670 HB2 0.04 -0.04 0.00 -0.04 3.95 3.91 1augD1 SER 670 HB3 0.11 -0.08 -0.28 -0.04 3.93 3.64 1augD1 GLU 671 H 0.09 0.62 0.42 -0.55 8.60 9.19 1augD1 GLU 671 HA 0.09 0.14 0.76 -0.75 4.29 4.53 1augD1 GLU 671 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 1augD1 GLU 671 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 1augD1 GLU 671 HG2 0.03 0.01 -0.35 -0.04 2.34 2.00 1augD1 GLU 671 HG3 0.13 0.00 -0.05 -0.04 2.34 2.38 1augD1 GLN 672 H -0.29 0.19 0.15 -0.55 8.47 7.98 1augD1 GLN 672 HE21 -0.48 0.01 -0.04 -0.04 6.97 6.42 1augD1 GLN 672 HE22 -1.60 -0.02 -0.13 -0.04 7.69 5.90 1augD1 GLN 672 HA -0.47 0.21 0.99 -0.75 4.36 4.34 1augD1 GLN 672 HB2 -1.98 0.01 -0.01 -0.04 2.15 0.13 1augD1 GLN 672 HB3 -0.65 -0.00 0.04 -0.04 2.02 1.37 1augD1 GLN 672 HG2 -0.49 0.02 -0.22 -0.04 2.40 1.67 1augD1 GLN 672 HG3 -1.06 -0.00 -0.19 -0.04 2.39 1.10 1augD1 VAL 673 H -0.30 0.68 0.39 -0.55 8.24 8.46 1augD1 VAL 673 HA -0.14 0.18 0.78 -0.75 4.13 4.20 1augD1 VAL 673 HB -0.53 -0.00 0.05 -0.04 2.12 1.59 1augD1 VAL 673 HG13 -0.12 0.02 -0.00 -0.04 0.97 0.83 1augD1 VAL 673 HG23 -0.17 0.01 -0.22 -0.04 0.95 0.52 1augD1 PRO 674 HA 0.02 0.07 0.74 -0.51 4.44 4.76 1augD1 PRO 674 HB2 -0.01 -0.03 -0.09 -0.04 2.28 2.11 1augD1 PRO 674 HB3 -0.02 0.12 0.05 -0.04 2.02 2.13 1augD1 PRO 674 HG2 -0.00 -0.11 -0.05 -0.04 2.03 1.83 1augD1 PRO 674 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.05 1augD1 PRO 674 HD2 -0.05 0.12 0.25 -0.04 3.68 3.96 1augD1 PRO 674 HD3 -0.07 0.26 0.10 -0.04 3.65 3.89 1augD1 THR 675 H 0.04 0.24 0.03 -0.55 8.28 8.04 1augD1 THR 675 HA -0.17 0.11 0.57 -0.75 4.39 4.14 1augD1 THR 675 HB -0.02 0.05 0.18 -0.04 4.32 4.49 1augD1 THR 675 HG23 -0.60 -0.03 0.07 -0.04 1.22 0.62 1augD1 VAL 676 H -0.13 0.71 -0.15 -0.55 8.24 8.12 1augD1 VAL 676 HA -0.21 0.03 0.76 -0.75 4.13 3.95 1augD1 VAL 676 HB -0.04 -0.04 -0.05 -0.04 2.12 1.95 1augD1 VAL 676 HG13 -0.01 0.08 0.01 -0.04 0.97 1.01 1augD1 VAL 676 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.59 1augD1 PHE 677 H -0.46 0.12 0.10 -0.55 8.34 7.55 1augD1 PHE 677 HA -0.71 0.05 0.57 -0.75 4.62 3.77 1augD1 PHE 677 HB2 -0.92 0.00 0.10 -0.04 3.15 2.28 1augD1 PHE 677 HB3 -1.81 0.12 -0.03 -0.04 3.06 1.30 1augD1 PHE 677 HD2 -0.99 0.02 0.02 -0.04 7.28 6.29 1augD1 PHE 677 HE2 -0.31 0.12 -0.08 -0.04 7.38 7.07 1augD1 PHE 677 HZ -0.27 -0.00 -0.00 -0.04 7.32 7.00 1augD1 TYR 678 H 0.23 0.16 0.08 -0.55 8.29 8.22 1augD1 TYR 678 HA 0.29 0.10 0.34 -0.75 4.56 4.53 1augD1 TYR 678 HB2 0.09 0.07 0.15 -0.04 3.06 3.32 1augD1 TYR 678 HB3 0.10 0.07 0.03 -0.04 2.98 3.14 1augD1 TYR 678 HD2 0.13 0.06 -0.05 -0.04 7.15 7.25 1augD1 TYR 678 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1augD1 LYS 679 H 0.14 0.59 -0.01 -0.55 8.42 8.59 1augD1 LYS 679 HA 0.09 0.08 0.47 -0.75 4.32 4.21 1augD1 LYS 679 HB2 0.08 0.08 0.10 -0.04 1.87 2.09 1augD1 LYS 679 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 1augD1 LYS 679 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 1augD1 LYS 679 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 1augD1 LYS 679 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 1augD1 LYS 679 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1augD1 LYS 679 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1augD1 LYS 679 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1augD1 SER 680 H 0.03 0.43 -0.16 -0.55 8.46 8.21 1augD1 SER 680 HA 0.02 0.05 0.45 -0.75 4.49 4.26 1augD1 SER 680 HB2 0.11 -0.01 -0.04 -0.04 3.95 3.97 1augD1 SER 680 HB3 0.10 0.26 0.19 -0.04 3.93 4.44 1augD1 LEU 681 H 0.12 0.13 -0.55 -0.55 8.37 7.53 1augD1 LEU 681 HA 0.03 0.08 0.36 -0.75 4.35 4.08 1augD1 LEU 681 HB2 0.12 0.01 0.10 -0.04 1.64 1.83 1augD1 LEU 681 HB3 0.07 0.09 -0.08 -0.04 1.64 1.68 1augD1 LEU 681 HG 0.01 0.08 -0.03 -0.04 1.64 1.65 1augD1 LEU 681 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1augD1 LEU 681 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1augD1 ALA 682 H 0.07 0.31 -0.09 -0.55 8.40 8.14 1augD1 ALA 682 HA 0.04 0.07 0.43 -0.75 4.34 4.13 1augD1 ALA 682 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1augD1 VAL 683 H 0.02 0.48 -0.08 -0.55 8.24 8.11 1augD1 VAL 683 HA -0.01 0.04 0.35 -0.75 4.13 3.75 1augD1 VAL 683 HB -0.03 0.07 0.15 -0.04 2.12 2.28 1augD1 VAL 683 HG13 -0.06 0.00 -0.01 -0.04 0.97 0.86 1augD1 VAL 683 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1augD1 LEU 684 H -0.00 0.39 -0.28 -0.55 8.37 7.94 1augD1 LEU 684 HA -0.03 0.04 0.43 -0.75 4.35 4.03 1augD1 LEU 684 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1augD1 LEU 684 HB3 0.00 0.08 0.12 -0.04 1.64 1.81 1augD1 LEU 684 HG -0.01 0.02 -0.31 -0.04 1.64 1.30 1augD1 LEU 684 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1augD1 LEU 684 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1augD1 ARG 685 H 0.02 0.58 -0.12 -0.55 8.46 8.39 1augD1 ARG 685 HA 0.02 0.04 0.38 -0.75 4.34 4.03 1augD1 ARG 685 HB2 0.03 0.12 0.20 -0.04 1.90 2.22 1augD1 ARG 685 HB3 0.04 -0.02 0.01 -0.04 1.80 1.78 1augD1 ARG 685 HG2 0.08 -0.00 0.03 -0.04 1.67 1.74 1augD1 ARG 685 HG3 0.05 0.13 0.08 -0.04 1.67 1.88 1augD1 ARG 685 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.17 1augD1 ARG 685 HD3 0.06 0.00 -0.02 -0.04 3.22 3.23 1augD1 GLU 686 H 0.01 0.52 -0.17 -0.55 8.60 8.41 1augD1 GLU 686 HA -0.01 0.02 0.47 -0.75 4.29 4.03 1augD1 GLU 686 HB2 -0.01 0.12 0.15 -0.04 2.09 2.32 1augD1 GLU 686 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.88 1augD1 GLU 686 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1augD1 GLU 686 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 1augD1 ALA 687 H 0.00 0.46 -0.18 -0.55 8.40 8.14 1augD1 ALA 687 HA 0.05 0.00 0.42 -0.75 4.34 4.07 1augD1 ALA 687 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1augD1 ILE 688 H -0.01 0.49 -0.24 -0.55 8.25 7.94 1augD1 ILE 688 HA -0.03 0.03 0.35 -0.75 4.18 3.78 1augD1 ILE 688 HB -0.08 0.12 0.16 -0.04 1.89 2.04 1augD1 ILE 688 HG12 -0.09 -0.03 -0.06 -0.04 1.49 1.28 1augD1 ILE 688 HG13 -0.04 0.21 -0.02 -0.04 1.21 1.32 1augD1 ILE 688 HG23 -0.39 0.01 -0.09 -0.04 0.93 0.41 1augD1 ILE 688 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.63 1augD1 LYS 689 H -0.02 0.47 -0.09 -0.55 8.42 8.22 1augD1 LYS 689 HA -0.01 0.04 0.29 -0.75 4.32 3.89 1augD1 LYS 689 HB2 -0.01 0.05 0.21 -0.04 1.87 2.08 1augD1 LYS 689 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 1augD1 LYS 689 HG2 0.01 -0.07 0.00 -0.04 1.46 1.35 1augD1 LYS 689 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1augD1 LYS 689 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1augD1 LYS 689 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 1augD1 LYS 689 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.07 1augD1 LYS 689 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1augD1 LYS 690 H -0.06 0.50 -0.12 -0.55 8.42 8.19 1augD1 LYS 690 HA -0.10 0.00 0.39 -0.75 4.32 3.86 1augD1 LYS 690 HB2 -0.12 -0.06 0.10 -0.04 1.87 1.76 1augD1 LYS 690 HB3 -0.21 0.08 0.15 -0.04 1.79 1.77 1augD1 LYS 690 HG2 -0.63 0.04 -0.22 -0.04 1.46 0.62 1augD1 LYS 690 HG3 -0.20 -0.05 0.01 -0.04 1.46 1.17 1augD1 LYS 690 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.46 1augD1 LYS 690 HD3 -0.20 0.01 -0.03 -0.04 1.68 1.41 1augD1 LYS 690 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.70 1augD1 LYS 690 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 1augD1 HIS 691 H -0.03 0.46 -0.19 -0.55 8.41 8.11 1augD1 HIS 691 HA -0.01 0.15 0.76 -0.75 4.63 4.77 1augD1 HIS 691 HB2 -0.02 0.10 -0.00 -0.04 3.26 3.30 1augD1 HIS 691 HB3 -0.01 -0.06 -0.06 -0.04 3.20 3.02 1augD1 HIS 691 HD2 -0.02 0.07 0.00 -0.04 6.97 6.98 1augD1 HIS 691 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1augD1 GLN 692 H 0.01 0.46 -0.16 -0.55 8.47 8.23 1augD1 GLN 692 HE21 0.03 -0.15 0.04 -0.04 6.97 6.85 1augD1 GLN 692 HE22 0.00 0.23 0.11 -0.04 7.69 7.99 1augD1 GLN 692 HA 0.01 0.06 0.34 -0.75 4.36 4.02 1augD1 GLN 692 HB2 0.03 0.09 -0.14 -0.04 2.15 2.08 1augD1 GLN 692 HB3 0.04 -0.07 0.15 -0.04 2.02 2.10 1augD1 GLN 692 HG2 0.00 0.14 -0.17 -0.04 2.40 2.33 1augD1 GLN 692 HG3 0.01 -0.10 -0.04 -0.04 2.39 2.22 1augD1 PRO 693 HA 0.02 0.09 0.51 -0.51 4.44 4.55 1augD1 PRO 693 HB2 -0.03 0.11 -0.01 -0.04 2.28 2.31 1augD1 PRO 693 HB3 -0.01 -0.03 -0.07 -0.04 2.02 1.86 1augD1 PRO 693 HG2 -0.06 0.01 -0.10 -0.04 2.03 1.83 1augD1 PRO 693 HG3 -0.03 -0.05 -0.07 -0.04 2.03 1.83 1augD1 PRO 693 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 1augD1 PRO 693 HD3 0.05 0.05 -0.12 -0.04 3.65 3.58 1augD1 ASP 694 H 0.00 0.52 0.41 -0.55 8.40 8.78 1augD1 ASP 694 HA 0.04 0.14 0.80 -0.75 4.63 4.85 1augD1 ASP 694 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1augD1 ASP 694 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1augD1 ILE 695 H -0.02 0.33 0.23 -0.55 8.25 8.23 1augD1 ILE 695 HA -0.03 0.37 0.85 -0.75 4.18 4.61 1augD1 ILE 695 HB -0.02 -0.08 -0.00 -0.04 1.89 1.74 1augD1 ILE 695 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 1augD1 ILE 695 HG13 -0.01 -0.06 -0.81 -0.04 1.21 0.29 1augD1 ILE 695 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 1augD1 ILE 695 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.53 1augD1 ILE 696 H -0.04 0.68 0.33 -0.55 8.25 8.68 1augD1 ILE 696 HA -0.06 0.30 0.92 -0.75 4.18 4.59 1augD1 ILE 696 HB -0.04 -0.10 0.08 -0.04 1.89 1.79 1augD1 ILE 696 HG12 -0.06 0.06 -0.13 -0.04 1.49 1.32 1augD1 ILE 696 HG13 -0.06 0.01 -0.43 -0.04 1.21 0.68 1augD1 ILE 696 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.66 1augD1 ILE 696 HD13 -0.07 -0.00 -0.13 -0.04 0.88 0.64 1augD1 ILE 697 H -0.08 0.77 0.23 -0.55 8.25 8.62 1augD1 ILE 697 HA -0.11 0.13 0.76 -0.75 4.18 4.21 1augD1 ILE 697 HB -0.10 -0.01 0.06 -0.04 1.89 1.80 1augD1 ILE 697 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.20 1augD1 ILE 697 HG13 -0.06 -0.02 -0.58 -0.04 1.21 0.52 1augD1 ILE 697 HG23 -0.14 -0.02 -0.24 -0.04 0.93 0.48 1augD1 ILE 697 HD13 -0.05 0.00 -0.26 -0.04 0.88 0.53 1augD1 CYS 698 H -0.20 0.60 0.28 -0.55 8.50 8.63 1augD1 CYS 698 HA -0.24 0.06 0.88 -0.75 4.58 4.53 1augD1 CYS 698 HB2 -0.09 -0.00 0.09 -0.04 2.97 2.94 1augD1 CYS 698 HB3 -0.16 -0.04 -0.04 -0.04 2.97 2.68 1augD1 VAL 699 H -0.33 0.44 0.22 -0.55 8.24 8.02 1augD1 VAL 699 HA -0.57 0.36 1.02 -0.75 4.13 4.19 1augD1 VAL 699 HB -0.10 0.14 0.20 -0.04 2.12 2.33 1augD1 VAL 699 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.79 1augD1 VAL 699 HG23 -0.17 0.00 -0.23 -0.04 0.95 0.51 1augD1 GLY 700 H -0.14 0.61 0.40 -0.55 8.43 8.76 1augD1 GLY 700 HA2 0.45 0.01 0.65 -0.51 4.01 4.61 1augD1 GLY 700 HA3 0.53 0.02 0.34 -0.51 4.01 4.38 1augD1 GLN 701 H 0.35 0.10 0.19 -0.55 8.47 8.57 1augD1 GLN 701 HE21 0.19 -0.10 0.07 -0.04 6.97 7.09 1augD1 GLN 701 HE22 0.13 0.39 -0.08 -0.04 7.69 8.09 1augD1 GLN 701 HA 0.19 0.30 0.64 -0.75 4.36 4.73 1augD1 GLN 701 HB2 0.22 -0.12 0.05 -0.04 2.15 2.26 1augD1 GLN 701 HB3 0.31 -0.03 0.20 -0.04 2.02 2.46 1augD1 GLN 701 HG2 0.02 -0.09 -0.22 -0.04 2.40 2.08 1augD1 GLN 701 HG3 0.04 0.22 -0.21 -0.04 2.39 2.40 1augD1 ALA 702 H 0.01 0.97 0.22 -0.55 8.40 9.06 1augD1 ALA 702 HA -0.17 0.11 0.83 -0.75 4.34 4.36 1augD1 ALA 702 HB3 -0.43 0.01 0.02 -0.04 1.41 0.97 1augD1 GLY 703 H -0.22 0.15 -0.07 -0.55 8.43 7.75 1augD1 GLY 703 HA2 -1.34 -0.05 0.48 -0.51 4.01 2.59 1augD1 GLY 703 HA3 -1.04 0.06 0.34 -0.51 4.01 2.86 1augD1 GLY 704 H -0.39 0.17 0.28 -0.55 8.43 7.94 1augD1 GLY 704 HA2 -0.01 0.03 0.38 -0.51 4.01 3.91 1augD1 GLY 704 HA3 -0.07 0.18 0.84 -0.51 4.01 4.45 1augD1 ARG 705 H -0.14 0.33 -0.04 -0.55 8.46 8.05 1augD1 ARG 705 HA -0.03 0.13 0.60 -0.75 4.34 4.28 1augD1 ARG 705 HB2 -0.04 0.07 -0.07 -0.04 1.90 1.83 1augD1 ARG 705 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 1augD1 ARG 705 HG2 -0.10 -0.08 -0.17 -0.04 1.67 1.29 1augD1 ARG 705 HG3 -0.11 0.05 -0.03 -0.04 1.67 1.53 1augD1 ARG 705 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1augD1 ARG 705 HD3 -0.09 -0.03 -0.10 -0.04 3.22 2.96 1augD1 MET 706 H -0.01 0.11 0.12 -0.55 8.47 8.15 1augD1 MET 706 HA 0.00 0.18 0.71 -0.75 4.52 4.66 1augD1 MET 706 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.08 1augD1 MET 706 HB3 0.00 0.02 0.08 -0.04 2.03 2.09 1augD1 MET 706 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 1augD1 MET 706 HG3 0.00 0.04 -0.16 -0.04 2.56 2.41 1augD1 MET 706 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1augD1 GLN 707 H 0.00 0.08 -0.04 -0.55 8.47 7.97 1augD1 GLN 707 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 1augD1 GLN 707 HE22 0.01 0.05 -0.16 -0.04 7.69 7.54 1augD1 GLN 707 HA -0.00 0.27 0.69 -0.75 4.36 4.57 1augD1 GLN 707 HB2 0.01 -0.07 -0.20 -0.04 2.15 1.84 1augD1 GLN 707 HB3 0.01 0.07 -0.25 -0.04 2.02 1.81 1augD1 GLN 707 HG2 0.00 -0.01 -0.30 -0.04 2.40 2.05 1augD1 GLN 707 HG3 0.00 0.00 -0.68 -0.04 2.39 1.67 1augD1 ILE 708 H 0.01 0.77 0.31 -0.55 8.25 8.79 1augD1 ILE 708 HA 0.03 0.05 0.67 -0.75 4.18 4.17 1augD1 ILE 708 HB 0.01 0.01 0.16 -0.04 1.89 2.03 1augD1 ILE 708 HG12 0.01 0.10 0.04 -0.04 1.49 1.60 1augD1 ILE 708 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 1augD1 ILE 708 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1augD1 ILE 708 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1augD1 THR 709 H 0.06 0.63 0.18 -0.55 8.28 8.60 1augD1 THR 709 HA 0.02 0.39 1.13 -0.75 4.39 5.18 1augD1 THR 709 HB 0.05 -0.04 0.01 -0.04 4.32 4.30 1augD1 THR 709 HG23 0.03 0.03 -0.31 -0.04 1.22 0.93 1augD1 PRO 710 HA -0.02 0.17 0.83 -0.51 4.44 4.90 1augD1 PRO 710 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.18 1augD1 PRO 710 HB3 -0.03 0.05 0.06 -0.04 2.02 2.07 1augD1 PRO 710 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 1augD1 PRO 710 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.97 1augD1 PRO 710 HD2 -0.01 0.18 0.07 -0.04 3.68 3.89 1augD1 PRO 710 HD3 0.00 0.20 -0.21 -0.04 3.65 3.60 1augD1 GLU 711 H -0.04 0.50 0.28 -0.55 8.60 8.79 1augD1 GLU 711 HA 0.06 0.15 0.69 -0.75 4.29 4.44 1augD1 GLU 711 HB2 -0.24 -0.02 0.08 -0.04 2.09 1.86 1augD1 GLU 711 HB3 0.32 -0.03 -0.09 -0.04 1.99 2.15 1augD1 GLU 711 HG2 0.13 0.05 -0.11 -0.04 2.34 2.37 1augD1 GLU 711 HG3 0.02 -0.06 -0.13 -0.04 2.34 2.14 1augD1 ARG 712 H 0.00 0.65 0.33 -0.55 8.46 8.90 1augD1 ARG 712 HA 0.19 0.11 0.76 -0.75 4.34 4.65 1augD1 ARG 712 HB2 -0.19 0.02 0.12 -0.04 1.90 1.81 1augD1 ARG 712 HB3 0.29 0.01 0.06 -0.04 1.80 2.12 1augD1 ARG 712 HG2 0.31 0.01 0.01 -0.04 1.67 1.96 1augD1 ARG 712 HG3 0.36 -0.03 0.14 -0.04 1.67 2.09 1augD1 ARG 712 HD2 0.03 0.00 0.08 -0.04 3.22 3.29 1augD1 ARG 712 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1augD1 VAL 713 H 0.35 0.13 -0.08 -0.55 8.24 8.08 1augD1 VAL 713 HA 0.15 0.34 1.14 -0.75 4.13 5.01 1augD1 VAL 713 HB 0.05 -0.05 -0.22 -0.04 2.12 1.86 1augD1 VAL 713 HG13 -0.38 0.03 -0.12 -0.04 0.97 0.47 1augD1 VAL 713 HG23 0.36 -0.00 -0.12 -0.04 0.95 1.14 1augD1 ALA 714 H -0.29 0.72 0.30 -0.55 8.40 8.57 1augD1 ALA 714 HA -0.27 0.07 0.81 -0.75 4.34 4.19 1augD1 ALA 714 HB3 -0.93 0.01 -0.09 -0.04 1.41 0.35 1augD1 ILE 715 H -0.02 0.20 0.21 -0.55 8.25 8.09 1augD1 ILE 715 HA -0.09 0.31 0.81 -0.75 4.18 4.45 1augD1 ILE 715 HB -0.03 -0.07 0.01 -0.04 1.89 1.76 1augD1 ILE 715 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 1augD1 ILE 715 HG13 -0.10 0.18 0.01 -0.04 1.21 1.26 1augD1 ILE 715 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1augD1 ILE 715 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 1augD1 ASN 716 H -0.24 0.73 0.29 -0.55 8.53 8.77 1augD1 ASN 716 HD21 -0.08 0.26 0.11 -0.04 7.03 7.28 1augD1 ASN 716 HD22 -0.12 0.16 -0.06 -0.04 7.74 7.68 1augD1 ASN 716 HA -1.02 -0.01 0.40 -0.75 4.76 3.38 1augD1 ASN 716 HB2 -0.51 0.24 0.05 -0.04 2.88 2.62 1augD1 ASN 716 HB3 -0.26 -0.00 0.28 -0.04 2.79 2.77 1augD1 LEU 717 H -0.18 0.56 0.11 -0.55 8.37 8.30 1augD1 LEU 717 HA -0.09 0.29 0.85 -0.75 4.35 4.65 1augD1 LEU 717 HB2 -0.09 -0.06 -0.52 -0.04 1.64 0.93 1augD1 LEU 717 HB3 -0.04 -0.05 -0.15 -0.04 1.64 1.37 1augD1 LEU 717 HG -0.06 0.05 -0.17 -0.04 1.64 1.42 1augD1 LEU 717 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1augD1 LEU 717 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 1augD1 ASN 718 H -0.05 0.72 0.16 -0.55 8.53 8.82 1augD1 ASN 718 HD21 0.29 0.00 -0.11 -0.04 7.03 7.17 1augD1 ASN 718 HD22 0.02 0.01 -0.15 -0.04 7.74 7.58 1augD1 ASN 718 HA 0.05 0.19 0.78 -0.75 4.76 5.03 1augD1 ASN 718 HB2 -0.18 -0.04 0.04 -0.04 2.88 2.66 1augD1 ASN 718 HB3 -0.60 -0.04 -0.05 -0.04 2.79 2.06 1augD1 GLU 719 H 0.06 0.72 0.02 -0.55 8.60 8.86 1augD1 GLU 719 HA -0.03 0.05 0.83 -0.75 4.29 4.39 1augD1 GLU 719 HB2 -0.01 -0.01 -0.23 -0.04 2.09 1.80 1augD1 GLU 719 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1augD1 GLU 719 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 1augD1 GLU 719 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 1augD1 ALA 720 H -0.02 0.81 0.17 -0.55 8.40 8.81 1augD1 ALA 720 HA 0.30 -0.03 0.87 -0.75 4.34 4.73 1augD1 ALA 720 HB3 0.18 0.06 0.06 -0.04 1.41 1.67 1augD1 ARG 721 H 0.06 0.15 0.18 -0.55 8.46 8.29 1augD1 ARG 721 HA 0.01 0.12 0.43 -0.75 4.34 4.14 1augD1 ARG 721 HB2 -0.05 0.04 -0.02 -0.04 1.90 1.83 1augD1 ARG 721 HB3 -0.02 0.03 0.10 -0.04 1.80 1.86 1augD1 ARG 721 HG2 -0.05 0.02 0.06 -0.04 1.67 1.66 1augD1 ARG 721 HG3 -0.03 0.01 0.14 -0.04 1.67 1.75 1augD1 ARG 721 HD2 -0.34 -0.07 0.14 -0.04 3.22 2.91 1augD1 ARG 721 HD3 -0.19 0.05 0.03 -0.04 3.22 3.07 1augD1 ILE 722 H 0.01 0.09 -0.07 -0.55 8.25 7.73 1augD1 ILE 722 HA 0.03 0.19 0.69 -0.75 4.18 4.34 1augD1 ILE 722 HB -0.12 -0.12 -0.16 -0.04 1.89 1.46 1augD1 ILE 722 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1augD1 ILE 722 HG13 0.03 0.10 0.12 -0.04 1.21 1.42 1augD1 ILE 722 HG23 -0.23 0.01 -0.02 -0.04 0.93 0.65 1augD1 ILE 722 HD13 -0.00 0.03 0.03 -0.04 0.88 0.89 1augD1 PRO 723 HA 0.18 0.21 0.65 -0.51 4.44 4.98 1augD1 PRO 723 HB2 0.09 -0.02 -0.07 -0.04 2.28 2.24 1augD1 PRO 723 HB3 0.08 0.09 -0.13 -0.04 2.02 2.02 1augD1 PRO 723 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 1augD1 PRO 723 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 1augD1 PRO 723 HD2 0.06 0.07 0.26 -0.04 3.68 4.02 1augD1 PRO 723 HD3 0.06 0.19 0.09 -0.04 3.65 3.95 1augD1 ASP 724 H 0.19 0.62 0.26 -0.55 8.40 8.92 1augD1 ASP 724 HA 0.18 0.11 0.66 -0.75 4.63 4.82 1augD1 ASP 724 HB2 -0.24 0.20 0.24 -0.04 2.71 2.88 1augD1 ASP 724 HB3 -0.22 -0.00 0.17 -0.04 2.70 2.60 1augD1 ASN 725 H -0.02 0.59 0.37 -0.55 8.53 8.92 1augD1 ASN 725 HD21 0.12 0.56 0.12 -0.04 7.03 7.79 1augD1 ASN 725 HD22 0.05 -0.17 0.04 -0.04 7.74 7.62 1augD1 ASN 725 HA 0.08 0.13 0.21 -0.75 4.76 4.41 1augD1 ASN 725 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 1augD1 ASN 725 HB3 0.04 0.04 0.06 -0.04 2.79 2.88 1augD1 GLU 726 H 0.02 -0.05 -0.30 -0.55 8.60 7.72 1augD1 GLU 726 HA 0.04 0.32 1.00 -0.75 4.29 4.90 1augD1 GLU 726 HB2 0.04 -0.11 0.09 -0.04 2.09 2.06 1augD1 GLU 726 HB3 0.04 0.06 0.21 -0.04 1.99 2.26 1augD1 GLU 726 HG2 0.03 0.13 -0.02 -0.04 2.34 2.44 1augD1 GLU 726 HG3 0.02 -0.11 -0.19 -0.04 2.34 2.03 1augD1 GLY 727 H 0.06 0.54 -0.21 -0.55 8.43 8.28 1augD1 GLY 727 HA2 0.06 0.07 0.25 -0.51 4.01 3.89 1augD1 GLY 727 HA3 0.05 0.13 0.36 -0.51 4.01 4.04 1augD1 ASN 728 H 0.08 -0.05 -0.27 -0.55 8.53 7.74 1augD1 ASN 728 HD21 0.13 0.09 0.01 -0.04 7.03 7.23 1augD1 ASN 728 HD22 0.06 -0.18 0.08 -0.04 7.74 7.66 1augD1 ASN 728 HA 0.06 0.16 0.52 -0.75 4.76 4.76 1augD1 ASN 728 HB2 0.13 -0.18 0.11 -0.04 2.88 2.89 1augD1 ASN 728 HB3 0.07 0.05 0.02 -0.04 2.79 2.90 1augD1 GLN 729 H 0.01 0.22 0.05 -0.55 8.47 8.21 1augD1 GLN 729 HE21 0.02 0.02 -0.09 -0.04 6.97 6.89 1augD1 GLN 729 HE22 0.03 0.26 -0.32 -0.04 7.69 7.63 1augD1 GLN 729 HA 0.04 0.11 0.69 -0.75 4.36 4.45 1augD1 GLN 729 HB2 0.06 -0.01 -0.23 -0.04 2.15 1.93 1augD1 GLN 729 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1augD1 GLN 729 HG2 0.02 0.04 -0.10 -0.04 2.40 2.32 1augD1 GLN 729 HG3 0.09 0.01 -0.36 -0.04 2.39 2.09 1augD1 PRO 730 HA -0.10 0.10 0.59 -0.51 4.44 4.52 1augD1 PRO 730 HB2 -0.25 0.09 -0.11 -0.04 2.28 1.96 1augD1 PRO 730 HB3 -0.16 0.04 0.04 -0.04 2.02 1.90 1augD1 PRO 730 HG2 -0.95 -0.05 -0.05 -0.04 2.03 0.94 1augD1 PRO 730 HG3 -1.46 -0.00 -0.02 -0.04 2.03 0.51 1augD1 PRO 730 HD2 -0.52 0.12 -0.06 -0.04 3.68 3.18 1augD1 PRO 730 HD3 -0.36 0.06 -0.09 -0.04 3.65 3.21 1augD1 VAL 731 H -0.06 0.25 0.16 -0.55 8.24 8.04 1augD1 VAL 731 HA -0.04 0.02 0.93 -0.75 4.13 4.28 1augD1 VAL 731 HB -0.03 0.00 0.15 -0.04 2.12 2.20 1augD1 VAL 731 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.87 1augD1 VAL 731 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.80 1augD1 GLY 732 H -0.04 0.16 0.22 -0.55 8.43 8.22 1augD1 GLY 732 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 1augD1 GLY 732 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 1augD1 GLU 733 H -0.06 0.36 -0.10 -0.55 8.60 8.25 1augD1 GLU 733 HA -0.04 0.13 0.74 -0.75 4.29 4.37 1augD1 GLU 733 HB2 -0.05 0.00 -0.08 -0.04 2.09 1.92 1augD1 GLU 733 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.81 1augD1 GLU 733 HG2 0.01 0.35 -0.18 -0.04 2.34 2.47 1augD1 GLU 733 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1augD1 ASP 734 H -0.03 0.12 0.12 -0.55 8.40 8.07 1augD1 ASP 734 HA -0.08 0.29 0.50 -0.75 4.63 4.58 1augD1 ASP 734 HB2 -0.02 -0.04 -0.05 -0.04 2.71 2.55 1augD1 ASP 734 HB3 -0.04 0.01 -0.39 -0.04 2.70 2.24 1augD1 ILE 735 H -0.16 0.21 -0.14 -0.55 8.25 7.61 1augD1 ILE 735 HA 0.12 0.09 0.58 -0.75 4.18 4.22 1augD1 ILE 735 HB -0.32 -0.02 0.02 -0.04 1.89 1.54 1augD1 ILE 735 HG12 0.24 -0.04 -0.15 -0.04 1.49 1.50 1augD1 ILE 735 HG13 -0.05 -0.02 -0.34 -0.04 1.21 0.75 1augD1 ILE 735 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.88 1augD1 ILE 735 HD13 -0.09 0.06 -0.05 -0.04 0.88 0.75 1augD1 SER 736 H -0.05 0.12 -0.05 -0.55 8.46 7.94 1augD1 SER 736 HA 0.08 0.19 0.80 -0.75 4.49 4.80 1augD1 SER 736 HB2 0.27 0.01 -0.14 -0.04 3.95 4.05 1augD1 SER 736 HB3 0.27 -0.02 0.07 -0.04 3.93 4.21 1augD1 GLN 737 H 0.03 0.21 -0.02 -0.55 8.47 8.14 1augD1 GLN 737 HE21 0.00 0.15 -0.10 -0.04 6.97 6.99 1augD1 GLN 737 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.54 1augD1 GLN 737 HA -0.01 0.01 0.45 -0.75 4.36 4.06 1augD1 GLN 737 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 1augD1 GLN 737 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 1augD1 GLN 737 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 1augD1 GLN 737 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1augD1 GLY 738 H -0.01 0.14 0.21 -0.55 8.43 8.22 1augD1 GLY 738 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 1augD1 GLY 738 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1augD1 GLY 739 H 0.02 0.38 -0.43 -0.55 8.43 7.85 1augD1 GLY 739 HA2 0.03 0.12 0.56 -0.51 4.01 4.21 1augD1 GLY 739 HA3 0.13 -0.05 0.23 -0.51 4.01 3.80 1augD1 PRO 740 HA -0.11 0.08 0.54 -0.51 4.44 4.44 1augD1 PRO 740 HB2 -0.33 0.03 0.14 -0.04 2.28 2.07 1augD1 PRO 740 HB3 -0.20 0.05 0.14 -0.04 2.02 1.96 1augD1 PRO 740 HG2 -1.04 0.00 -0.07 -0.04 2.03 0.88 1augD1 PRO 740 HG3 -0.62 0.09 0.05 -0.04 2.03 1.51 1augD1 PRO 740 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 1augD1 PRO 740 HD3 -0.10 0.19 0.14 -0.04 3.65 3.83 1augD1 ALA 741 H -0.13 0.13 0.18 -0.55 8.40 8.03 1augD1 ALA 741 HA -0.12 0.09 0.53 -0.75 4.34 4.09 1augD1 ALA 741 HB3 -0.11 0.00 0.12 -0.04 1.41 1.39 1augD1 ALA 742 H -0.22 0.11 -0.10 -0.55 8.40 7.64 1augD1 ALA 742 HA -0.03 0.23 0.82 -0.75 4.34 4.61 1augD1 ALA 742 HB3 -0.31 -0.01 -0.11 -0.04 1.41 0.94 1augD1 TYR 743 H -0.09 0.51 0.26 -0.55 8.29 8.41 1augD1 TYR 743 HA -0.23 0.18 0.99 -0.75 4.56 4.75 1augD1 TYR 743 HB2 -0.36 -0.12 0.03 -0.04 3.06 2.57 1augD1 TYR 743 HB3 -0.19 0.20 -0.08 -0.04 2.98 2.86 1augD1 TYR 743 HD2 -0.72 -0.03 -0.07 -0.04 7.15 6.30 1augD1 TYR 743 HE2 -0.42 -0.02 -0.06 -0.04 6.85 6.31 1augD1 TRP 744 H 0.13 0.14 0.16 -0.55 7.97 7.85 1augD1 TRP 744 HE1 0.03 -0.01 0.01 -0.04 10.20 10.19 1augD1 TRP 744 HA 0.08 0.16 0.79 -0.75 4.62 4.89 1augD1 TRP 744 HB2 0.07 0.02 0.13 -0.04 3.23 3.42 1augD1 TRP 744 HB3 0.08 0.10 0.20 -0.04 3.23 3.57 1augD1 TRP 744 HD1 0.05 0.03 0.06 -0.04 7.22 7.32 1augD1 TRP 744 HE3 0.11 0.26 0.02 -0.04 7.59 7.94 1augD1 TRP 744 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 1augD1 TRP 744 HZ3 0.17 -0.05 -0.08 -0.04 7.13 7.13 1augD1 TRP 744 HH2 0.07 -0.02 -0.03 -0.04 7.19 7.16 1augD1 THR 745 H 0.47 0.43 0.31 -0.55 8.28 8.93 1augD1 THR 745 HA 0.41 0.05 0.61 -0.75 4.39 4.71 1augD1 THR 745 HB 0.40 0.18 0.25 -0.04 4.32 5.11 1augD1 THR 745 HG23 0.14 0.01 0.08 -0.04 1.22 1.41 1augD1 GLY 746 H 0.15 0.52 0.39 -0.55 8.43 8.94 1augD1 GLY 746 HA2 0.08 0.18 0.90 -0.51 4.01 4.66 1augD1 GLY 746 HA3 0.06 -0.02 0.47 -0.51 4.01 4.02 1augD1 LEU 747 H 0.08 -0.05 -0.05 -0.55 8.37 7.80 1augD1 LEU 747 HA 0.02 0.34 0.74 -0.75 4.35 4.70 1augD1 LEU 747 HB2 0.01 -0.13 -0.00 -0.04 1.64 1.48 1augD1 LEU 747 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 1augD1 LEU 747 HG 0.01 0.01 -0.48 -0.04 1.64 1.15 1augD1 LEU 747 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1augD1 LEU 747 HD23 -0.01 0.07 -0.27 -0.04 0.89 0.65 1augD1 PRO 748 HA -0.01 0.08 0.49 -0.51 4.44 4.49 1augD1 PRO 748 HB2 -0.03 -0.17 0.06 -0.04 2.28 2.10 1augD1 PRO 748 HB3 0.00 0.19 -0.31 -0.04 2.02 1.86 1augD1 PRO 748 HG2 0.01 -0.14 -0.06 -0.04 2.03 1.80 1augD1 PRO 748 HG3 0.05 0.40 -0.02 -0.04 2.03 2.42 1augD1 PRO 748 HD2 0.01 0.03 0.09 -0.04 3.68 3.77 1augD1 PRO 748 HD3 0.02 0.37 0.13 -0.04 3.65 4.13 1augD1 ILE 749 H -0.00 0.58 -0.12 -0.55 8.25 8.15 1augD1 ILE 749 HA -0.01 0.08 -0.01 -0.75 4.18 3.48 1augD1 ILE 749 HB -0.02 -0.01 -0.05 -0.04 1.89 1.78 1augD1 ILE 749 HG12 -0.00 0.13 0.05 -0.04 1.49 1.62 1augD1 ILE 749 HG13 -0.02 -0.08 -0.13 -0.04 1.21 0.94 1augD1 ILE 749 HG23 0.01 0.08 -0.10 -0.04 0.93 0.88 1augD1 ILE 749 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.67 1augD1 LYS 750 H -0.02 0.20 -0.15 -0.55 8.42 7.90 1augD1 LYS 750 HA -0.02 0.08 0.53 -0.75 4.32 4.17 1augD1 LYS 750 HB2 -0.03 0.10 0.06 -0.04 1.87 1.96 1augD1 LYS 750 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 1augD1 LYS 750 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.38 1augD1 LYS 750 HG3 -0.02 0.05 0.02 -0.04 1.46 1.46 1augD1 LYS 750 HD2 -0.02 0.32 0.04 -0.04 1.69 1.99 1augD1 LYS 750 HD3 -0.01 -0.30 -0.03 -0.04 1.68 1.30 1augD1 LYS 750 HE2 0.03 -0.08 -0.07 -0.04 2.99 2.83 1augD1 LYS 750 HE3 0.00 0.10 -0.03 -0.04 2.99 3.02 1augD1 ARG 751 H -0.04 0.25 -0.23 -0.55 8.46 7.90 1augD1 ARG 751 HA -0.06 0.05 0.48 -0.75 4.34 4.05 1augD1 ARG 751 HB2 -0.09 -0.18 0.16 -0.04 1.90 1.74 1augD1 ARG 751 HB3 -0.08 0.22 0.10 -0.04 1.80 2.01 1augD1 ARG 751 HG2 -0.18 0.03 -0.07 -0.04 1.67 1.41 1augD1 ARG 751 HG3 -0.17 -0.07 0.04 -0.04 1.67 1.43 1augD1 ARG 751 HD2 -0.25 -0.02 0.08 -0.04 3.22 2.99 1augD1 ARG 751 HD3 -0.51 0.15 -0.01 -0.04 3.22 2.80 1augD1 ILE 752 H -0.03 0.49 -0.09 -0.55 8.25 8.07 1augD1 ILE 752 HA -0.01 0.09 0.31 -0.75 4.18 3.81 1augD1 ILE 752 HB -0.02 -0.01 0.00 -0.04 1.89 1.83 1augD1 ILE 752 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.47 1augD1 ILE 752 HG13 -0.01 0.15 -0.12 -0.04 1.21 1.20 1augD1 ILE 752 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1augD1 ILE 752 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.62 1augD1 VAL 753 H -0.02 0.44 -0.35 -0.55 8.24 7.76 1augD1 VAL 753 HA -0.01 0.02 0.26 -0.75 4.13 3.66 1augD1 VAL 753 HB -0.01 0.05 0.16 -0.04 2.12 2.27 1augD1 VAL 753 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1augD1 VAL 753 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 1augD1 GLU 754 H -0.02 0.42 -0.26 -0.55 8.60 8.20 1augD1 GLU 754 HA -0.01 0.01 0.26 -0.75 4.29 3.80 1augD1 GLU 754 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 1augD1 GLU 754 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 1augD1 GLU 754 HG2 -0.01 0.19 0.12 -0.04 2.34 2.60 1augD1 GLU 754 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.24 1augD1 GLU 755 H -0.01 0.53 -0.24 -0.55 8.60 8.33 1augD1 GLU 755 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1augD1 GLU 755 HB2 -0.00 0.08 0.07 -0.04 2.09 2.20 1augD1 GLU 755 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 1augD1 GLU 755 HG2 -0.02 0.18 0.01 -0.04 2.34 2.47 1augD1 GLU 755 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1augD1 ILE 756 H -0.00 0.60 -0.08 -0.55 8.25 8.22 1augD1 ILE 756 HA 0.01 0.02 0.44 -0.75 4.18 3.89 1augD1 ILE 756 HB 0.00 0.08 0.11 -0.04 1.89 2.04 1augD1 ILE 756 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1augD1 ILE 756 HG13 -0.00 0.17 0.03 -0.04 1.21 1.36 1augD1 ILE 756 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1augD1 ILE 756 HD13 -0.00 -0.04 -0.15 -0.04 0.88 0.64 1augD1 LYS 757 H 0.00 0.47 -0.16 -0.55 8.42 8.17 1augD1 LYS 757 HA -0.00 0.18 0.37 -0.75 4.32 4.12 1augD1 LYS 757 HB2 -0.00 0.09 0.13 -0.04 1.87 2.05 1augD1 LYS 757 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 1augD1 LYS 757 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.42 1augD1 LYS 757 HG3 -0.00 0.03 0.12 -0.04 1.46 1.57 1augD1 LYS 757 HD2 0.00 0.11 0.09 -0.04 1.69 1.85 1augD1 LYS 757 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 1augD1 LYS 757 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1augD1 LYS 757 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1augD1 LYS 758 H 0.00 0.47 -0.21 -0.55 8.42 8.13 1augD1 LYS 758 HA 0.00 -0.01 0.47 -0.75 4.32 4.03 1augD1 LYS 758 HB2 0.01 0.19 0.17 -0.04 1.87 2.19 1augD1 LYS 758 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1augD1 LYS 758 HG2 0.00 -0.08 0.07 -0.04 1.46 1.42 1augD1 LYS 758 HG3 -0.00 0.26 0.10 -0.04 1.46 1.78 1augD1 LYS 758 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1augD1 LYS 758 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1augD1 LYS 758 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.83 1augD1 LYS 758 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 1augD1 GLU 759 H 0.01 0.38 -0.50 -0.55 8.60 7.94 1augD1 GLU 759 HA 0.02 0.13 0.74 -0.75 4.29 4.42 1augD1 GLU 759 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 1augD1 GLU 759 HB3 0.03 -0.08 0.16 -0.04 1.99 2.06 1augD1 GLU 759 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 1augD1 GLU 759 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 1augD1 GLY 760 H 0.01 0.50 -0.50 -0.55 8.43 7.89 1augD1 GLY 760 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1augD1 GLY 760 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 1augD1 ILE 761 H 0.01 0.40 -0.11 -0.55 8.25 8.00 1augD1 ILE 761 HA -0.08 0.21 0.97 -0.75 4.18 4.53 1augD1 ILE 761 HB -0.04 -0.06 0.04 -0.04 1.89 1.79 1augD1 ILE 761 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.32 1augD1 ILE 761 HG13 -0.01 0.09 -0.44 -0.04 1.21 0.82 1augD1 ILE 761 HG23 0.09 0.07 -0.16 -0.04 0.93 0.89 1augD1 ILE 761 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.75 1augD1 PRO 762 HA -0.01 0.04 0.59 -0.51 4.44 4.55 1augD1 PRO 762 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 1augD1 PRO 762 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1augD1 PRO 762 HG2 -0.03 -0.03 0.20 -0.04 2.03 2.12 1augD1 PRO 762 HG3 -0.04 0.07 0.14 -0.04 2.03 2.16 1augD1 PRO 762 HD2 -0.09 0.04 0.26 -0.04 3.68 3.84 1augD1 PRO 762 HD3 -0.07 0.19 0.14 -0.04 3.65 3.87 1augD1 ALA 763 H -0.00 0.28 0.27 -0.55 8.40 8.40 1augD1 ALA 763 HA 0.01 0.24 0.95 -0.75 4.34 4.78 1augD1 ALA 763 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 1augD1 ALA 764 H 0.01 0.63 0.32 -0.55 8.40 8.80 1augD1 ALA 764 HA 0.01 0.05 0.63 -0.75 4.34 4.28 1augD1 ALA 764 HB3 0.03 0.02 -0.11 -0.04 1.41 1.30 1augD1 VAL 765 H 0.01 0.13 0.15 -0.55 8.24 7.97 1augD1 VAL 765 HA -0.06 0.27 0.92 -0.75 4.13 4.51 1augD1 VAL 765 HB -0.09 0.03 0.04 -0.04 2.12 2.06 1augD1 VAL 765 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1augD1 VAL 765 HG23 -0.45 0.01 -0.08 -0.04 0.95 0.40 1augD1 SER 766 H -0.07 0.55 0.26 -0.55 8.46 8.66 1augD1 SER 766 HA 0.04 0.15 0.77 -0.75 4.49 4.69 1augD1 SER 766 HB2 0.05 0.06 0.03 -0.04 3.95 4.06 1augD1 SER 766 HB3 0.05 0.08 0.00 -0.04 3.93 4.03 1augD1 TYR 767 H 0.23 0.19 0.09 -0.55 8.29 8.25 1augD1 TYR 767 HA 0.16 0.13 1.03 -0.75 4.56 5.13 1augD1 TYR 767 HB2 0.09 0.02 0.03 -0.04 3.06 3.16 1augD1 TYR 767 HB3 0.12 0.02 0.15 -0.04 2.98 3.23 1augD1 TYR 767 HD2 0.15 -0.00 -0.06 -0.04 7.15 7.19 1augD1 TYR 767 HE2 0.07 0.05 -0.07 -0.04 6.85 6.87 1augD1 THR 768 H 0.15 0.20 0.01 -0.55 8.28 8.09 1augD1 THR 768 HA 0.13 0.17 0.33 -0.75 4.39 4.26 1augD1 THR 768 HB 0.10 0.18 0.11 -0.04 4.32 4.67 1augD1 THR 768 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.25 1augD1 ALA 769 H 0.14 0.32 0.09 -0.55 8.40 8.40 1augD1 ALA 769 HA 0.23 0.20 0.78 -0.75 4.34 4.80 1augD1 ALA 769 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1augD1 GLY 770 H 0.09 0.04 -0.24 -0.55 8.43 7.77 1augD1 GLY 770 HA2 0.06 0.10 0.30 -0.51 4.01 3.95 1augD1 GLY 770 HA3 0.09 0.06 0.69 -0.51 4.01 4.33 1augD1 THR 771 H 0.11 0.12 0.20 -0.55 8.28 8.16 1augD1 THR 771 HA 0.08 0.28 0.81 -0.75 4.39 4.80 1augD1 THR 771 HB 0.06 -0.07 0.11 -0.04 4.32 4.38 1augD1 THR 771 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 1augD1 PHE 772 H 0.19 0.04 0.05 -0.55 8.34 8.06 1augD1 PHE 772 HA 0.20 0.25 0.66 -0.75 4.62 4.98 1augD1 PHE 772 HB2 -0.01 0.07 0.15 -0.04 3.15 3.31 1augD1 PHE 772 HB3 -0.12 -0.04 0.14 -0.04 3.06 3.00 1augD1 PHE 772 HD2 -0.15 0.03 0.12 -0.04 7.28 7.23 1augD1 PHE 772 HE2 -0.37 0.20 0.02 -0.04 7.38 7.18 1augD1 PHE 772 HZ -0.11 0.13 -0.10 -0.04 7.32 7.20 1augD1 VAL 773 H -1.91 0.22 0.13 -0.55 8.24 6.13 1augD1 VAL 773 HA -0.91 0.07 0.23 -0.75 4.13 2.77 1augD1 VAL 773 HB -1.07 0.04 0.08 -0.04 2.12 1.13 1augD1 VAL 773 HG13 -0.46 -0.01 -0.11 -0.04 0.97 0.36 1augD1 VAL 773 HG23 -1.92 0.00 -0.11 -0.04 0.95 -1.12 1augD1 CYS 774 H -0.25 0.07 -0.24 -0.55 8.50 7.53 1augD1 CYS 774 HA 0.05 0.10 0.28 -0.75 4.58 4.25 1augD1 CYS 774 HB2 0.02 0.08 0.08 -0.04 2.97 3.11 1augD1 CYS 774 HB3 -0.22 0.08 -0.02 -0.04 2.97 2.77 1augD1 ASN 775 H -0.04 0.10 -0.29 -0.55 8.53 7.76 1augD1 ASN 775 HD21 -0.02 0.35 0.24 -0.04 7.03 7.55 1augD1 ASN 775 HD22 0.05 0.08 -0.07 -0.04 7.74 7.76 1augD1 ASN 775 HA -0.04 0.06 0.32 -0.75 4.76 4.34 1augD1 ASN 775 HB2 0.05 0.09 -0.30 -0.04 2.88 2.68 1augD1 ASN 775 HB3 0.07 0.01 -0.12 -0.04 2.79 2.70 1augD1 HIS 776 H 0.10 0.36 -0.26 -0.55 8.41 8.06 1augD1 HIS 776 HA 0.09 0.07 0.33 -0.75 4.63 4.37 1augD1 HIS 776 HB2 0.10 0.10 -0.03 -0.04 3.26 3.39 1augD1 HIS 776 HB3 -0.15 0.12 0.12 -0.04 3.20 3.25 1augD1 HIS 776 HD2 -0.07 0.04 -0.08 -0.04 6.97 6.82 1augD1 HIS 776 HE1 0.23 0.12 -0.01 -0.04 7.75 8.05 1augD1 LEU 777 H 0.15 0.57 -0.17 -0.55 8.37 8.37 1augD1 LEU 777 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1augD1 LEU 777 HB2 0.30 -0.03 0.01 -0.04 1.64 1.88 1augD1 LEU 777 HB3 0.39 0.09 0.01 -0.04 1.64 2.09 1augD1 LEU 777 HG 0.14 0.02 -0.22 -0.04 1.64 1.54 1augD1 LEU 777 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1augD1 LEU 777 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 1augD1 PHE 778 H 0.14 0.42 -0.31 -0.55 8.34 8.03 1augD1 PHE 778 HA 0.12 0.05 0.22 -0.75 4.62 4.26 1augD1 PHE 778 HB2 -0.42 0.05 0.03 -0.04 3.15 2.77 1augD1 PHE 778 HB3 -0.11 0.06 0.14 -0.04 3.06 3.11 1augD1 PHE 778 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.07 1augD1 PHE 778 HE2 0.08 -0.01 -0.29 -0.04 7.38 7.11 1augD1 PHE 778 HZ 0.13 0.11 -0.37 -0.04 7.32 7.15 1augD1 TYR 779 H 0.14 0.69 -0.10 -0.55 8.29 8.47 1augD1 TYR 779 HA -0.15 0.03 0.30 -0.75 4.56 3.99 1augD1 TYR 779 HB2 -0.08 -0.00 -0.00 -0.04 3.06 2.93 1augD1 TYR 779 HB3 -0.05 0.04 0.07 -0.04 2.98 3.00 1augD1 TYR 779 HD2 -0.03 -0.02 -0.45 -0.04 7.15 6.62 1augD1 TYR 779 HE2 -0.05 -0.01 -0.30 -0.04 6.85 6.45 1augD1 GLY 780 H 0.07 0.58 -0.17 -0.55 8.43 8.37 1augD1 GLY 780 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1augD1 GLY 780 HA3 -0.04 0.03 0.25 -0.51 4.01 3.75 1augD1 LEU 781 H 0.02 0.53 -0.37 -0.55 8.37 8.01 1augD1 LEU 781 HA -0.02 0.02 0.38 -0.75 4.35 3.98 1augD1 LEU 781 HB2 0.06 -0.04 0.01 -0.04 1.64 1.64 1augD1 LEU 781 HB3 0.14 0.15 0.11 -0.04 1.64 2.00 1augD1 LEU 781 HG 0.02 0.03 -0.40 -0.04 1.64 1.25 1augD1 LEU 781 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1augD1 LEU 781 HD23 0.09 -0.05 -0.10 -0.04 0.89 0.80 1augD1 MET 782 H -0.19 0.53 -0.15 -0.55 8.47 8.11 1augD1 MET 782 HA -0.24 0.06 0.28 -0.75 4.52 3.88 1augD1 MET 782 HB2 -0.76 0.03 0.05 -0.04 2.15 1.43 1augD1 MET 782 HB3 -0.61 0.01 0.01 -0.04 2.03 1.40 1augD1 MET 782 HG2 -0.09 0.22 -0.03 -0.04 2.63 2.69 1augD1 MET 782 HG3 -0.11 0.06 -0.17 -0.04 2.56 2.29 1augD1 MET 782 HE3 0.04 0.02 0.04 -0.04 2.10 2.15 1augD1 ASP 783 H -0.57 0.50 -0.28 -0.55 8.40 7.50 1augD1 ASP 783 HA -0.58 0.04 0.45 -0.75 4.63 3.79 1augD1 ASP 783 HB2 -0.39 0.06 -0.01 -0.04 2.71 2.32 1augD1 ASP 783 HB3 -0.16 0.08 0.06 -0.04 2.70 2.64 1augD1 GLU 784 H -0.14 0.56 -0.09 -0.55 8.60 8.38 1augD1 GLU 784 HA -0.02 -0.01 0.40 -0.75 4.29 3.91 1augD1 GLU 784 HB2 -0.00 0.15 0.17 -0.04 2.09 2.36 1augD1 GLU 784 HB3 0.15 0.00 -0.14 -0.04 1.99 1.97 1augD1 GLU 784 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 1augD1 GLU 784 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 1augD1 ILE 785 H -0.10 0.58 -0.22 -0.55 8.25 7.96 1augD1 ILE 785 HA 0.06 0.04 0.43 -0.75 4.18 3.95 1augD1 ILE 785 HB -0.12 0.03 0.11 -0.04 1.89 1.86 1augD1 ILE 785 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.38 1augD1 ILE 785 HG13 -0.04 0.10 -0.01 -0.04 1.21 1.22 1augD1 ILE 785 HG23 -0.04 0.05 -0.18 -0.04 0.93 0.71 1augD1 ILE 785 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 1augD1 SER 786 H -0.21 0.49 -0.18 -0.55 8.46 8.02 1augD1 SER 786 HA -0.04 0.03 0.26 -0.75 4.49 3.99 1augD1 SER 786 HB2 -0.24 0.26 0.24 -0.04 3.95 4.16 1augD1 SER 786 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.91 1augD1 ARG 787 H -0.16 0.52 -0.14 -0.55 8.46 8.12 1augD1 ARG 787 HA -0.13 0.10 0.65 -0.75 4.34 4.21 1augD1 ARG 787 HB2 -0.46 0.07 0.02 -0.04 1.90 1.48 1augD1 ARG 787 HB3 -0.49 -0.06 -0.01 -0.04 1.80 1.19 1augD1 ARG 787 HG2 -0.08 -0.02 -0.03 -0.04 1.67 1.50 1augD1 ARG 787 HG3 -0.09 0.06 0.02 -0.04 1.67 1.62 1augD1 ARG 787 HD2 -0.09 -0.02 -0.03 -0.04 3.22 3.03 1augD1 ARG 787 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1augD1 HIS 788 H -0.16 0.39 -0.12 -0.55 8.41 7.98 1augD1 HIS 788 HA -0.15 0.21 1.08 -0.75 4.63 5.01 1augD1 HIS 788 HB2 -0.44 0.10 0.01 -0.04 3.26 2.89 1augD1 HIS 788 HB3 -0.53 -0.06 0.09 -0.04 3.20 2.66 1augD1 HIS 788 HD2 -0.08 0.10 0.03 -0.04 6.97 6.98 1augD1 HIS 788 HE1 -0.01 -0.07 -0.06 -0.04 7.75 7.57 1augD1 HIS 789 H -0.01 0.49 0.15 -0.55 8.41 8.49 1augD1 HIS 789 HA 0.15 0.15 0.78 -0.75 4.63 4.96 1augD1 HIS 789 HB2 -0.05 -0.05 0.14 -0.04 3.26 3.27 1augD1 HIS 789 HB3 -0.11 -0.01 0.17 -0.04 3.20 3.21 1augD1 HIS 789 HD2 0.04 -0.02 -0.28 -0.04 6.97 6.67 1augD1 HIS 789 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.64 1augD1 PRO 790 HA 0.02 0.12 0.21 -0.51 4.44 4.28 1augD1 PRO 790 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 1augD1 PRO 790 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1augD1 PRO 790 HG2 0.11 -0.02 -0.06 -0.04 2.03 2.03 1augD1 PRO 790 HG3 0.05 0.03 -0.02 -0.04 2.03 2.04 1augD1 PRO 790 HD2 0.10 0.15 -0.24 -0.04 3.68 3.65 1augD1 PRO 790 HD3 0.02 0.17 -0.12 -0.04 3.65 3.68 1augD1 HIS 791 H 0.21 0.05 -0.55 -0.55 8.41 7.58 1augD1 HIS 791 HA 0.03 0.11 0.79 -0.75 4.63 4.81 1augD1 HIS 791 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 1augD1 HIS 791 HB3 0.03 -0.07 0.03 -0.04 3.20 3.15 1augD1 HIS 791 HD2 0.02 -0.02 -0.11 -0.04 6.97 6.82 1augD1 HIS 791 HE1 0.15 -0.01 -0.00 -0.04 7.75 7.84 1augD1 ILE 792 H -0.29 0.49 0.05 -0.55 8.25 7.94 1augD1 ILE 792 HA -0.18 0.28 0.65 -0.75 4.18 4.18 1augD1 ILE 792 HB -0.17 0.01 0.09 -0.04 1.89 1.78 1augD1 ILE 792 HG12 -0.31 0.29 -0.01 -0.04 1.49 1.42 1augD1 ILE 792 HG13 -0.95 -0.11 0.02 -0.04 1.21 0.12 1augD1 ILE 792 HG23 -0.10 -0.04 -0.44 -0.04 0.93 0.30 1augD1 ILE 792 HD13 -0.22 -0.05 -0.05 -0.04 0.88 0.52 1augD1 ARG 793 H -0.05 0.59 0.34 -0.55 8.46 8.79 1augD1 ARG 793 HA -0.00 0.10 0.84 -0.75 4.34 4.52 1augD1 ARG 793 HB2 -0.01 -0.00 0.23 -0.04 1.90 2.09 1augD1 ARG 793 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 1augD1 ARG 793 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1augD1 ARG 793 HG3 0.00 0.10 -0.03 -0.04 1.67 1.69 1augD1 ARG 793 HD2 0.02 0.07 0.12 -0.04 3.22 3.39 1augD1 ARG 793 HD3 0.02 -0.06 0.07 -0.04 3.22 3.22 1augD1 GLY 794 H 0.01 0.21 0.14 -0.55 8.43 8.25 1augD1 GLY 794 HA2 -0.01 0.38 1.02 -0.51 4.01 4.89 1augD1 GLY 794 HA3 0.00 -0.00 0.22 -0.51 4.01 3.72 1augD1 GLY 795 H -0.01 0.52 0.29 -0.55 8.43 8.68 1augD1 GLY 795 HA2 0.12 0.05 0.35 -0.51 4.01 4.03 1augD1 GLY 795 HA3 -0.01 0.01 0.51 -0.51 4.01 4.01 1augD1 PHE 796 H -0.37 0.27 0.25 -0.55 8.34 7.94 1augD1 PHE 796 HA -0.29 0.32 0.96 -0.75 4.62 4.85 1augD1 PHE 796 HB2 -1.14 -0.03 -0.15 -0.04 3.15 1.79 1augD1 PHE 796 HB3 -1.13 -0.05 0.02 -0.04 3.06 1.85 1augD1 PHE 796 HD2 -0.25 -0.03 -0.29 -0.04 7.28 6.67 1augD1 PHE 796 HE2 -0.43 -0.05 -0.18 -0.04 7.38 6.68 1augD1 PHE 796 HZ 0.13 -0.13 -0.20 -0.04 7.32 7.08 1augD1 ILE 797 H -0.78 0.69 0.34 -0.55 8.25 7.96 1augD1 ILE 797 HA -0.04 0.11 0.89 -0.75 4.18 4.38 1augD1 ILE 797 HB -0.18 0.00 0.02 -0.04 1.89 1.69 1augD1 ILE 797 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.38 1augD1 ILE 797 HG13 -0.14 -0.07 -0.49 -0.04 1.21 0.48 1augD1 ILE 797 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 1augD1 ILE 797 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.64 1augD1 HIS 798 H 0.16 0.70 0.21 -0.55 8.41 8.93 1augD1 HIS 798 HA 0.17 0.18 0.86 -0.75 4.63 5.08 1augD1 HIS 798 HB2 0.13 0.15 0.18 -0.04 3.26 3.67 1augD1 HIS 798 HB3 0.09 0.00 -0.00 -0.04 3.20 3.24 1augD1 HIS 798 HD2 0.23 0.15 -0.55 -0.04 6.97 6.76 1augD1 HIS 798 HE1 -0.00 0.14 -0.03 -0.04 7.75 7.82 1augD1 ILE 799 H 0.22 0.53 0.38 -0.55 8.25 8.83 1augD1 ILE 799 HA 0.06 0.20 0.89 -0.75 4.18 4.58 1augD1 ILE 799 HB 0.05 0.06 -0.04 -0.04 1.89 1.92 1augD1 ILE 799 HG12 0.11 0.04 -0.18 -0.04 1.49 1.42 1augD1 ILE 799 HG13 0.11 -0.07 -0.20 -0.04 1.21 1.01 1augD1 ILE 799 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 1augD1 ILE 799 HD13 0.08 -0.04 -0.35 -0.04 0.88 0.53 1augD1 PRO 800 HA -0.08 0.14 0.53 -0.51 4.44 4.52 1augD1 PRO 800 HB2 0.04 0.07 -0.07 -0.04 2.28 2.28 1augD1 PRO 800 HB3 -0.01 0.31 -0.05 -0.04 2.02 2.23 1augD1 PRO 800 HG2 0.02 0.04 -0.35 -0.04 2.03 1.70 1augD1 PRO 800 HG3 0.00 0.08 -0.40 -0.04 2.03 1.67 1augD1 PRO 800 HD2 0.03 0.06 0.00 -0.04 3.68 3.73 1augD1 PRO 800 HD3 0.03 0.18 0.00 -0.04 3.65 3.82 1augD1 TYR 801 H -0.10 0.13 0.13 -0.55 8.29 7.91 1augD1 TYR 801 HA 0.02 -0.03 0.58 -0.75 4.56 4.38 1augD1 TYR 801 HB2 0.00 0.26 0.11 -0.04 3.06 3.39 1augD1 TYR 801 HB3 0.00 0.09 -0.01 -0.04 2.98 3.01 1augD1 TYR 801 HD2 -0.01 0.09 0.06 -0.04 7.15 7.25 1augD1 TYR 801 HE2 -0.05 0.03 0.00 -0.04 6.85 6.79 1augD1 ILE 802 H 0.15 0.05 0.15 -0.55 8.25 8.05 1augD1 ILE 802 HA 0.07 0.49 0.86 -0.75 4.18 4.85 1augD1 ILE 802 HB 0.04 -0.07 0.16 -0.04 1.89 1.97 1augD1 ILE 802 HG12 0.07 -0.01 0.11 -0.04 1.49 1.62 1augD1 ILE 802 HG13 0.03 -0.16 -0.10 -0.04 1.21 0.93 1augD1 ILE 802 HG23 0.06 0.05 -0.04 -0.04 0.93 0.95 1augD1 ILE 802 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1augD1 PRO 803 HA 0.01 0.16 0.20 -0.51 4.44 4.30 1augD1 PRO 803 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 1augD1 PRO 803 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1augD1 PRO 803 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 1augD1 PRO 803 HG3 0.03 0.11 -0.10 -0.04 2.03 2.03 1augD1 PRO 803 HD2 0.03 0.00 0.18 -0.04 3.68 3.86 1augD1 PRO 803 HD3 0.05 0.35 -0.05 -0.04 3.65 3.96 1augD1 GLU 804 H 0.00 0.06 -0.42 -0.55 8.60 7.70 1augD1 GLU 804 HA -0.02 0.12 0.14 -0.75 4.29 3.77 1augD1 GLU 804 HB2 -0.01 -0.03 -0.12 -0.04 2.09 1.89 1augD1 GLU 804 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1augD1 GLU 804 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 1augD1 GLU 804 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1augD1 GLN 805 H -0.06 0.47 -0.45 -0.55 8.47 7.89 1augD1 GLN 805 HE21 0.16 -0.04 0.11 -0.04 6.97 7.16 1augD1 GLN 805 HE22 0.00 0.01 0.15 -0.04 7.69 7.81 1augD1 GLN 805 HA -0.14 0.15 0.95 -0.75 4.36 4.56 1augD1 GLN 805 HB2 -0.23 0.11 0.11 -0.04 2.15 2.10 1augD1 GLN 805 HB3 -0.47 -0.00 0.19 -0.04 2.02 1.69 1augD1 GLN 805 HG2 -0.07 0.00 0.11 -0.04 2.40 2.40 1augD1 GLN 805 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 1augD1 THR 806 H -0.10 0.60 -0.10 -0.55 8.28 8.13 1augD1 THR 806 HA -0.19 0.22 0.82 -0.75 4.39 4.49 1augD1 THR 806 HB -0.04 -0.01 0.26 -0.04 4.32 4.49 1augD1 THR 806 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.87 1augD1 LEU 807 H -0.09 0.11 -0.45 -0.55 8.37 7.39 1augD1 LEU 807 HA -0.04 0.16 0.52 -0.75 4.35 4.24 1augD1 LEU 807 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 1augD1 LEU 807 HB3 -0.04 0.02 -0.06 -0.04 1.64 1.53 1augD1 LEU 807 HG -0.02 0.00 -0.00 -0.04 1.64 1.58 1augD1 LEU 807 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1augD1 LEU 807 HD23 -0.03 0.03 0.03 -0.04 0.89 0.88 1augD1 GLN 808 H -0.07 0.06 -0.06 -0.55 8.47 7.85 1augD1 GLN 808 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1augD1 GLN 808 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1augD1 GLN 808 HA -0.03 0.21 0.78 -0.75 4.36 4.57 1augD1 GLN 808 HB2 -0.05 0.01 0.01 -0.04 2.15 2.07 1augD1 GLN 808 HB3 -0.03 0.01 0.08 -0.04 2.02 2.05 1augD1 GLN 808 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.34 1augD1 GLN 808 HG3 -0.03 0.03 -0.15 -0.04 2.39 2.20 1augD1 LYS 809 H -0.07 0.10 -0.38 -0.55 8.42 7.51 1augD1 LYS 809 HA -0.03 0.15 0.76 -0.75 4.32 4.45 1augD1 LYS 809 HB2 -0.02 0.06 -0.05 -0.04 1.87 1.82 1augD1 LYS 809 HB3 -0.04 -0.00 -0.12 -0.04 1.79 1.59 1augD1 LYS 809 HG2 -0.13 -0.09 0.08 -0.04 1.46 1.27 1augD1 LYS 809 HG3 -0.14 0.01 0.10 -0.04 1.46 1.38 1augD1 LYS 809 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1augD1 LYS 809 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1augD1 LYS 809 HE2 -0.60 0.09 0.08 -0.04 2.99 2.51 1augD1 LYS 809 HE3 -0.20 -0.09 0.03 -0.04 2.99 2.70 1augD1 SER 810 H -0.01 0.10 0.05 -0.55 8.46 8.06 1augD1 SER 810 HA -0.01 0.18 0.57 -0.75 4.49 4.48 1augD1 SER 810 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 1augD1 SER 810 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 1augD1 ALA 811 H 0.02 0.38 0.30 -0.55 8.40 8.56 1augD1 ALA 811 HA 0.07 0.10 0.53 -0.75 4.34 4.28 1augD1 ALA 811 HB3 0.18 -0.01 -0.04 -0.04 1.41 1.50 1augD1 PRO 812 HA 0.04 0.06 0.65 -0.51 4.44 4.68 1augD1 PRO 812 HB2 0.03 0.18 -0.17 -0.04 2.28 2.28 1augD1 PRO 812 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1augD1 PRO 812 HG2 0.02 0.12 -0.05 -0.04 2.03 2.08 1augD1 PRO 812 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 1augD1 PRO 812 HD2 0.05 0.04 0.16 -0.04 3.68 3.90 1augD1 PRO 812 HD3 0.05 0.11 0.17 -0.04 3.65 3.93 1augD1 SER 813 H 0.04 0.26 0.20 -0.55 8.46 8.42 1augD1 SER 813 HA 0.09 0.15 0.41 -0.75 4.49 4.39 1augD1 SER 813 HB2 0.08 -0.09 -0.38 -0.04 3.95 3.51 1augD1 SER 813 HB3 0.11 0.09 -0.49 -0.04 3.93 3.59 1augD1 LEU 814 H 0.06 0.61 0.21 -0.55 8.37 8.71 1augD1 LEU 814 HA 0.02 0.16 0.69 -0.75 4.35 4.46 1augD1 LEU 814 HB2 0.04 -0.00 -0.02 -0.04 1.64 1.62 1augD1 LEU 814 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.62 1augD1 LEU 814 HG 0.00 0.03 -0.30 -0.04 1.64 1.33 1augD1 LEU 814 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 1augD1 LEU 814 HD23 -0.07 0.03 0.11 -0.04 0.89 0.92 1augD1 SER 815 H 0.11 0.20 0.11 -0.55 8.46 8.33 1augD1 SER 815 HA 0.06 0.05 0.64 -0.75 4.49 4.48 1augD1 SER 815 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 1augD1 SER 815 HB3 0.09 0.12 0.15 -0.04 3.93 4.26 1augD1 LEU 816 H 0.03 0.15 0.21 -0.55 8.37 8.22 1augD1 LEU 816 HA 0.02 0.10 0.37 -0.75 4.35 4.09 1augD1 LEU 816 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 1augD1 LEU 816 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1augD1 LEU 816 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 1augD1 LEU 816 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1augD1 LEU 816 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 1augD1 ASP 817 H -0.02 0.08 -0.22 -0.55 8.40 7.70 1augD1 ASP 817 HA -0.06 0.13 0.33 -0.75 4.63 4.27 1augD1 ASP 817 HB2 -0.17 -0.03 0.02 -0.04 2.71 2.49 1augD1 ASP 817 HB3 -0.16 0.09 -0.01 -0.04 2.70 2.59 1augD1 HIS 818 H 0.04 0.19 -0.28 -0.55 8.41 7.81 1augD1 HIS 818 HA -0.01 0.16 0.57 -0.75 4.63 4.60 1augD1 HIS 818 HB2 0.00 0.01 0.11 -0.04 3.26 3.35 1augD1 HIS 818 HB3 0.00 0.06 -0.04 -0.04 3.20 3.17 1augD1 HIS 818 HD2 -0.00 0.08 -0.01 -0.04 6.97 6.99 1augD1 HIS 818 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.73 1augD1 ILE 819 H 0.08 0.42 -0.16 -0.55 8.25 8.05 1augD1 ILE 819 HA 0.04 0.07 0.47 -0.75 4.18 4.00 1augD1 ILE 819 HB 0.03 0.03 0.05 -0.04 1.89 1.95 1augD1 ILE 819 HG12 0.04 -0.00 -0.09 -0.04 1.49 1.40 1augD1 ILE 819 HG13 0.06 0.04 -0.20 -0.04 1.21 1.08 1augD1 ILE 819 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 1augD1 ILE 819 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.64 1augD1 THR 820 H -0.01 0.58 -0.07 -0.55 8.28 8.23 1augD1 THR 820 HA -0.03 0.03 0.31 -0.75 4.39 3.95 1augD1 THR 820 HB -0.06 0.09 0.03 -0.04 4.32 4.35 1augD1 THR 820 HG23 -0.05 0.08 0.08 -0.04 1.22 1.28 1augD1 LYS 821 H -0.02 0.34 -0.34 -0.55 8.42 7.85 1augD1 LYS 821 HA -0.02 0.05 0.44 -0.75 4.32 4.03 1augD1 LYS 821 HB2 -0.04 0.06 0.14 -0.04 1.87 2.00 1augD1 LYS 821 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 1augD1 LYS 821 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.28 1augD1 LYS 821 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1augD1 LYS 821 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 1augD1 LYS 821 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1augD1 LYS 821 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1augD1 LYS 821 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1augD1 ALA 822 H 0.02 0.48 -0.26 -0.55 8.40 8.09 1augD1 ALA 822 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1augD1 ALA 822 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1augD1 LEU 823 H -0.01 0.50 -0.26 -0.55 8.37 8.05 1augD1 LEU 823 HA -0.03 -0.02 0.31 -0.75 4.35 3.85 1augD1 LEU 823 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 1augD1 LEU 823 HB3 -0.05 0.04 -0.10 -0.04 1.64 1.50 1augD1 LEU 823 HG -0.06 -0.01 -0.10 -0.04 1.64 1.44 1augD1 LEU 823 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1augD1 LEU 823 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1augD1 LYS 824 H -0.03 0.56 -0.18 -0.55 8.42 8.22 1augD1 LYS 824 HA -0.03 0.03 0.38 -0.75 4.32 3.95 1augD1 LYS 824 HB2 -0.03 0.10 0.10 -0.04 1.87 1.99 1augD1 LYS 824 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 1augD1 LYS 824 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1augD1 LYS 824 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 1augD1 LYS 824 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.56 1augD1 LYS 824 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 1augD1 LYS 824 HE2 -0.02 0.08 -0.22 -0.04 2.99 2.79 1augD1 LYS 824 HE3 -0.01 -0.05 -0.18 -0.04 2.99 2.70 1augD1 ILE 825 H -0.01 0.53 -0.23 -0.55 8.25 7.99 1augD1 ILE 825 HA -0.00 0.00 0.41 -0.75 4.18 3.84 1augD1 ILE 825 HB -0.00 0.14 0.08 -0.04 1.89 2.06 1augD1 ILE 825 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1augD1 ILE 825 HG13 -0.00 0.23 0.09 -0.04 1.21 1.49 1augD1 ILE 825 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.62 1augD1 ILE 825 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1augD1 ALA 826 H -0.01 0.54 -0.24 -0.55 8.40 8.14 1augD1 ALA 826 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1augD1 ALA 826 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 1augD1 ALA 827 H -0.03 0.57 -0.17 -0.55 8.40 8.23 1augD1 ALA 827 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1augD1 ALA 827 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1augD1 VAL 828 H -0.01 0.54 -0.19 -0.55 8.24 8.02 1augD1 VAL 828 HA -0.01 0.05 0.40 -0.75 4.13 3.82 1augD1 VAL 828 HB -0.00 0.05 0.11 -0.04 2.12 2.24 1augD1 VAL 828 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1augD1 VAL 828 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.91 1augD1 THR 829 H 0.02 0.59 -0.19 -0.55 8.28 8.15 1augD1 THR 829 HA 0.13 0.00 0.32 -0.75 4.39 4.09 1augD1 THR 829 HB 0.03 0.05 0.08 -0.04 4.32 4.43 1augD1 THR 829 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 1augD1 ALA 830 H 0.02 0.51 -0.26 -0.55 8.40 8.12 1augD1 ALA 830 HA 0.05 0.07 0.43 -0.75 4.34 4.13 1augD1 ALA 830 HB3 0.00 -0.00 0.01 -0.04 1.41 1.37 1augD1 ALA 831 H 0.00 0.46 -0.23 -0.55 8.40 8.09 1augD1 ALA 831 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1augD1 ALA 831 HB3 -0.02 -0.00 0.00 -0.04 1.41 1.35 1augD1 VAL 832 H -0.03 0.42 -0.26 -0.55 8.24 7.83 1augD1 VAL 832 HA -0.13 0.08 0.57 -0.75 4.13 3.90 1augD1 VAL 832 HB -0.24 0.05 0.05 -0.04 2.12 1.94 1augD1 VAL 832 HG13 -0.38 -0.04 0.01 -0.04 0.97 0.52 1augD1 VAL 832 HG23 -0.07 0.04 0.01 -0.04 0.95 0.89 1augD1 HIS 833 H 0.05 0.42 -0.27 -0.55 8.41 8.06 1augD1 HIS 833 HA -0.00 0.18 1.18 -0.75 4.63 5.24 1augD1 HIS 833 HB2 -0.00 0.02 0.05 -0.04 3.26 3.29 1augD1 HIS 833 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.15 1augD1 HIS 833 HD2 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1augD1 HIS 833 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 1augD1 GLU 834 H 0.06 0.14 0.11 -0.55 8.60 8.37 1augD1 GLU 834 HA 0.04 0.24 0.64 -0.75 4.29 4.45 1augD1 GLU 834 HB2 0.03 -0.07 0.04 -0.04 2.09 2.05 1augD1 GLU 834 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 1augD1 ASP 835 H 0.08 0.04 -0.08 -0.55 8.40 7.90 1augD1 ASP 835 HA 0.01 0.17 0.78 -0.75 4.63 4.84 1augD1 ASP 835 HB2 0.01 0.07 0.00 -0.04 2.71 2.74 1augD1 ASP 835 HB3 0.02 0.02 -0.01 -0.04 2.70 2.68 1augD1 ASP 836 H -0.01 0.14 0.15 -0.55 8.40 8.13 1augD1 ASP 836 HA -0.06 0.11 0.67 -0.75 4.63 4.59 1augD1 ASP 836 HB2 -0.03 0.08 0.08 -0.04 2.71 2.81 1augD1 ASP 836 HB3 -0.04 0.10 0.00 -0.04 2.70 2.72 1augD1 ILE 837 H -0.06 -0.01 0.10 -0.55 8.25 7.73 1augD1 ILE 837 HA -0.04 0.17 0.57 -0.75 4.18 4.14 1augD1 ILE 837 HB -0.07 0.06 0.02 -0.04 1.89 1.86 1augD1 ILE 837 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1augD1 ILE 837 HG13 -0.03 0.06 0.05 -0.04 1.21 1.24 1augD1 ILE 837 HG23 -0.04 -0.04 -0.26 -0.04 0.93 0.55 1augD1 ILE 837 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 1augD1 GLU 838 H -0.02 0.24 0.01 -0.55 8.60 8.28 1augD1 THR 839 H -0.01 0.07 -0.11 -0.55 8.28 7.68 1augD1 THR 839 HA -0.00 0.17 0.44 -0.75 4.39 4.25 1augD1 THR 839 HB -0.01 -0.12 0.06 -0.04 4.32 4.21 1augD1 THR 839 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1augD1 GLY 840 H 0.01 0.06 0.03 -0.55 8.43 7.98 1augD1 GLY 840 HA2 0.04 0.14 0.33 -0.51 4.01 4.01 1augD1 GLY 840 HA3 0.03 0.12 0.16 -0.51 4.01 3.81