============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 6 1.000 21.968 59.949 -47.923 -99.200 -91.000 HIS 23 0.900 20.482 65.303 -45.019 -99.200 -91.000 TRP 25 1.040 20.233 58.742 -36.936 -99.200 -91.000 TRP6 25 1.020 19.993 56.559 -36.027 -99.200 -91.000 TRP 27 1.040 13.480 58.408 -38.169 -99.200 -91.000 TRP6 27 1.020 14.271 56.817 -39.727 -99.200 -91.000 TYR 33 0.840 11.396 79.480 -29.567 -99.200 -91.000 TRP 39 1.040 11.368 81.133 -38.402 -99.200 -91.000 TRP6 39 1.020 9.151 80.624 -37.736 -99.200 -91.000 HIS 41 0.900 16.369 72.022 -31.817 -99.200 -91.000 HIS 52 0.900 -0.958 63.388 -39.212 -99.200 -91.000 HIS 58 0.900 9.071 67.928 -22.515 -99.200 -91.000 TYR 66 0.840 5.724 75.617 -31.154 -99.200 -91.000 TYR 85 0.840 13.650 75.847 -42.559 -99.200 -91.000 PHE 92 1.000 -5.446 67.113 -33.545 -99.200 -91.000 HIS 94 0.900 -3.076 61.065 -23.990 -99.200 -91.000 TRP 97 1.040 0.965 67.986 -20.642 -99.200 -91.000 TRP6 97 1.020 3.027 67.166 -19.842 -99.200 -91.000 PHE 100 1.000 3.408 68.093 -8.698 -99.200 -91.000 TYR 137 0.840 16.545 46.116 -29.478 -99.200 -91.000 PHE 140 1.000 22.275 53.038 -32.222 -99.200 -91.000 TRP 144 1.040 20.421 69.359 -34.949 -99.200 -91.000 TRP6 144 1.020 18.498 68.434 -35.972 -99.200 -91.000 TYR 148 0.840 24.015 68.808 -22.081 -99.200 -91.000 TYR 167 0.840 7.415 49.536 -14.471 -99.200 -91.000 TRP 175 1.040 18.155 51.618 -10.749 -99.200 -91.000 TRP6 175 1.020 19.090 51.878 -12.899 -99.200 -91.000 TRP 176 1.040 14.849 57.886 -13.822 -99.200 -91.000 TRP6 176 1.020 15.057 60.166 -13.227 -99.200 -91.000 TRP 212 1.040 16.915 52.046 -38.139 -99.200 -91.000 TRP6 212 1.020 18.450 51.963 -36.337 -99.200 -91.000 PHE 220 1.000 10.803 61.791 -16.034 -99.200 -91.000 PHE 229 1.000 25.503 55.853 -9.349 -99.200 -91.000 PHE 235 1.000 14.563 57.994 -24.171 -99.200 -91.000 TYR 241 0.840 0.939 57.097 -24.260 -99.200 -91.000 TRP 244 1.040 -4.154 60.478 -27.662 -99.200 -91.000 TRP6 244 1.020 -2.413 61.796 -28.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pytD1 CYS 701 HA 0.01 0.05 0.12 -0.75 4.58 4.00 1pytD1 CYS 701 HB2 0.01 -0.02 0.03 -0.04 2.97 2.95 1pytD1 CYS 701 HB3 0.01 -0.03 -0.10 -0.04 2.97 2.80 1pytD1 GLY 702 H -0.08 0.02 -0.10 -0.55 8.43 7.73 1pytD1 GLY 702 HA2 -0.17 0.11 0.20 -0.51 4.01 3.65 1pytD1 GLY 702 HA3 -0.22 -0.02 0.52 -0.51 4.01 3.79 1pytD1 ALA 703 H 0.23 0.53 0.39 -0.55 8.40 9.00 1pytD1 ALA 703 HA 0.32 0.09 0.88 -0.75 4.34 4.88 1pytD1 ALA 703 HB3 0.12 -0.00 0.00 -0.04 1.41 1.49 1pytD1 PRO 704 HA 0.13 0.12 0.61 -0.51 4.44 4.79 1pytD1 PRO 704 HB2 -0.03 0.02 -0.12 -0.04 2.28 2.11 1pytD1 PRO 704 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.87 1pytD1 PRO 704 HG2 0.13 -0.02 -0.03 -0.04 2.03 2.07 1pytD1 PRO 704 HG3 0.15 0.10 0.04 -0.04 2.03 2.27 1pytD1 PRO 704 HD2 0.37 0.08 0.22 -0.04 3.68 4.31 1pytD1 PRO 704 HD3 0.66 0.14 0.02 -0.04 3.65 4.44 1pytD1 ILE 705 H -0.02 0.22 0.11 -0.55 8.25 8.01 1pytD1 ILE 705 HA -0.14 0.13 0.62 -0.75 4.18 4.05 1pytD1 ILE 705 HB -0.13 0.01 0.08 -0.04 1.89 1.80 1pytD1 ILE 705 HG12 -0.56 -0.01 0.21 -0.04 1.49 1.09 1pytD1 ILE 705 HG13 -0.21 -0.01 0.12 -0.04 1.21 1.07 1pytD1 ILE 705 HG23 -0.46 -0.01 0.01 -0.04 0.93 0.43 1pytD1 ILE 705 HD13 -0.20 -0.01 0.06 -0.04 0.88 0.68 1pytD1 PHE 706 H 0.00 0.09 -0.42 -0.55 8.34 7.46 1pytD1 PHE 706 HA -0.06 0.11 0.77 -0.75 4.62 4.68 1pytD1 PHE 706 HB2 -0.12 0.16 -0.13 -0.04 3.15 3.02 1pytD1 PHE 706 HB3 -0.11 0.02 -0.18 -0.04 3.06 2.74 1pytD1 PHE 706 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 1pytD1 PHE 706 HE2 0.00 -0.02 0.01 -0.04 7.38 7.34 1pytD1 PHE 706 HZ 0.01 -0.09 -0.00 -0.04 7.32 7.20 1pytD1 GLN 707 H -0.01 0.11 -0.09 -0.55 8.47 7.93 1pytD1 GLN 707 HA -0.04 0.08 0.49 -0.75 4.36 4.14 1pytD1 GLN 707 HB2 -0.02 0.06 0.02 -0.04 2.15 2.16 1pytD1 GLN 707 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1pytD1 GLN 707 HG2 -0.01 -0.03 0.10 -0.04 2.40 2.42 1pytD1 GLN 707 HG3 -0.02 0.02 0.09 -0.04 2.39 2.44 1pytD1 GLN 707 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1pytD1 GLN 707 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.70 1pytD1 PRO 708 HA -0.45 0.01 0.54 -0.51 4.44 4.03 1pytD1 PRO 708 HB2 -1.20 -0.29 0.22 -0.04 2.28 0.97 1pytD1 PRO 708 HB3 -1.62 0.23 0.20 -0.04 2.02 0.79 1pytD1 PRO 708 HG2 -0.23 0.12 0.02 -0.04 2.03 1.90 1pytD1 PRO 708 HG3 -0.91 0.01 0.13 -0.04 2.03 1.21 1pytD1 PRO 708 HD2 -0.04 -0.02 0.23 -0.04 3.68 3.81 1pytD1 PRO 708 HD3 -0.37 0.36 0.32 -0.04 3.65 3.92 1pytD1 ASN 709 H -0.46 0.09 0.07 -0.55 8.53 7.68 1pytD1 ASN 709 HA -0.09 0.22 0.80 -0.75 4.76 4.93 1pytD1 ASN 709 HB2 -0.06 -0.14 0.23 -0.04 2.88 2.87 1pytD1 ASN 709 HB3 -0.11 0.02 -0.03 -0.04 2.79 2.62 1pytD1 ASN 709 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.92 1pytD1 ASN 709 HD22 -0.03 -0.08 0.06 -0.04 7.74 7.65 1pytD1 LEU 710 H -0.03 0.28 0.24 -0.55 8.37 8.31 1pytD1 LEU 710 HA 0.22 0.14 0.41 -0.75 4.35 4.37 1pytD1 LEU 710 HB2 0.12 0.17 -0.24 -0.04 1.64 1.65 1pytD1 LEU 710 HB3 0.09 -0.02 -0.08 -0.04 1.64 1.59 1pytD1 LEU 710 HG 0.20 -0.26 0.12 -0.04 1.64 1.66 1pytD1 LEU 710 HD13 0.36 0.03 0.06 -0.04 0.93 1.34 1pytD1 LEU 710 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1pytD1 SER 711 H 0.22 0.21 0.06 -0.55 8.46 8.39 1pytD1 SER 711 HA 0.16 0.13 0.47 -0.75 4.49 4.50 1pytD1 SER 711 HB2 0.16 -0.01 0.10 -0.04 3.95 4.16 1pytD1 SER 711 HB3 0.10 0.02 0.15 -0.04 3.93 4.15 1pytD1 ALA 712 H 0.06 0.37 -0.70 -0.55 8.40 7.58 1pytD1 ALA 712 HA 0.03 0.08 0.24 -0.75 4.34 3.94 1pytD1 ALA 712 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1pytD1 ARG 715 H 0.03 -0.05 0.06 -0.55 8.46 7.95 1pytD1 ARG 715 HA 0.02 0.18 0.56 -0.75 4.34 4.35 1pytD1 ARG 715 HB2 0.01 0.14 -0.15 -0.04 1.90 1.86 1pytD1 ARG 715 HB3 0.01 -0.09 -0.05 -0.04 1.80 1.63 1pytD1 ARG 715 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1pytD1 ARG 715 HG3 0.01 -0.02 -0.31 -0.04 1.67 1.31 1pytD1 ARG 715 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 1pytD1 ARG 715 HD3 0.02 0.01 0.09 -0.04 3.22 3.29 1pytD1 VAL 716 H 0.02 -0.03 0.14 -0.55 8.24 7.81 1pytD1 VAL 716 HA 0.02 0.02 0.43 -0.75 4.13 3.84 1pytD1 VAL 716 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 1pytD1 VAL 716 HG13 0.02 0.04 -0.08 -0.04 0.97 0.90 1pytD1 VAL 716 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 1pytD1 VAL 717 H 0.02 0.09 0.24 -0.55 8.24 8.05 1pytD1 VAL 717 HA 0.04 0.11 0.79 -0.75 4.13 4.32 1pytD1 VAL 717 HB 0.02 -0.04 0.12 -0.04 2.12 2.19 1pytD1 VAL 717 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1pytD1 VAL 717 HG23 0.03 0.04 0.03 -0.04 0.95 1.00 1pytD1 GLY 718 H 0.05 0.07 0.13 -0.55 8.43 8.13 1pytD1 GLY 718 HA2 0.04 0.06 0.38 -0.51 4.01 3.99 1pytD1 GLY 718 HA3 0.04 0.16 0.66 -0.51 4.01 4.36 1pytD1 GLY 719 H 0.04 0.17 0.09 -0.55 8.43 8.19 1pytD1 GLY 719 HA2 0.05 -0.04 0.45 -0.51 4.01 3.96 1pytD1 GLY 719 HA3 0.04 0.08 0.40 -0.51 4.01 4.02 1pytD1 GLU 720 H 0.05 0.15 0.42 -0.55 8.60 8.66 1pytD1 GLU 720 HA 0.02 -0.11 0.23 -0.75 4.29 3.67 1pytD1 GLU 720 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 1pytD1 GLU 720 HB3 0.03 0.13 -0.09 -0.04 1.99 2.01 1pytD1 GLU 720 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1pytD1 GLU 720 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1pytD1 ASP 721 H -0.00 -0.04 0.03 -0.55 8.40 7.83 1pytD1 ASP 721 HA -0.02 0.15 0.54 -0.75 4.63 4.54 1pytD1 ASP 721 HB2 -0.03 -0.16 0.19 -0.04 2.71 2.67 1pytD1 ASP 721 HB3 -0.03 0.08 0.13 -0.04 2.70 2.84 1pytD1 ALA 722 H -0.05 0.11 0.04 -0.55 8.40 7.96 1pytD1 ALA 722 HA -0.02 -0.06 0.27 -0.75 4.34 3.78 1pytD1 ALA 722 HB3 -0.02 0.08 -0.27 -0.04 1.41 1.17 1pytD1 ILE 723 H -0.13 0.12 0.02 -0.55 8.25 7.70 1pytD1 ILE 723 HA -0.12 0.08 0.44 -0.75 4.18 3.83 1pytD1 ILE 723 HB -0.22 -0.04 0.09 -0.04 1.89 1.68 1pytD1 ILE 723 HG12 -0.13 -0.14 -0.00 -0.04 1.49 1.18 1pytD1 ILE 723 HG13 -0.12 0.20 -0.01 -0.04 1.21 1.23 1pytD1 ILE 723 HG23 -0.12 0.05 -0.21 -0.04 0.93 0.61 1pytD1 ILE 723 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1pytD1 PRO 724 HA -0.22 -0.05 0.37 -0.51 4.44 4.03 1pytD1 PRO 724 HB2 -0.48 0.04 0.08 -0.04 2.28 1.88 1pytD1 PRO 724 HB3 -0.27 -0.03 0.13 -0.04 2.02 1.82 1pytD1 PRO 724 HG2 -0.25 0.04 0.08 -0.04 2.03 1.85 1pytD1 PRO 724 HG3 -0.18 0.00 0.10 -0.04 2.03 1.91 1pytD1 PRO 724 HD2 -0.13 0.00 0.26 -0.04 3.68 3.77 1pytD1 PRO 724 HD3 -0.13 0.18 0.29 -0.04 3.65 3.95 1pytD1 HIS 725 H -0.05 0.08 0.17 -0.55 8.41 8.07 1pytD1 HIS 725 HA -0.18 0.01 0.26 -0.75 4.63 3.96 1pytD1 HIS 725 HB2 -0.77 0.31 0.05 -0.04 3.26 2.82 1pytD1 HIS 725 HB3 -0.23 -0.03 0.22 -0.04 3.20 3.13 1pytD1 HIS 725 HD2 -0.11 0.08 -0.09 -0.04 6.97 6.80 1pytD1 HIS 725 HE1 -0.07 0.14 -0.00 -0.04 7.75 7.77 1pytD1 SER 726 H -0.20 0.40 0.01 -0.55 8.46 8.12 1pytD1 SER 726 HA -0.19 0.27 0.55 -0.75 4.49 4.36 1pytD1 SER 726 HB2 -0.64 -0.04 0.06 -0.04 3.95 3.29 1pytD1 SER 726 HB3 -0.28 0.05 -0.18 -0.04 3.93 3.47 1pytD1 TRP 727 H -0.23 0.11 -0.58 -0.55 7.97 6.71 1pytD1 TRP 727 HA -1.24 0.15 0.54 -0.75 4.62 3.33 1pytD1 TRP 727 HB2 -0.54 -0.03 0.24 -0.04 3.23 2.86 1pytD1 TRP 727 HB3 -0.71 -0.04 0.15 -0.04 3.23 2.59 1pytD1 TRP 727 HD1 -0.32 -0.00 -0.11 -0.04 7.22 6.74 1pytD1 TRP 727 HE1 -0.25 0.03 -0.08 -0.04 10.20 9.86 1pytD1 TRP 727 HE3 -0.40 -0.00 0.07 -0.04 7.59 7.21 1pytD1 TRP 727 HZ2 -0.44 -0.05 -0.11 -0.04 7.44 6.80 1pytD1 TRP 727 HZ3 -2.01 -0.02 -0.02 -0.04 7.13 5.04 1pytD1 TRP 727 HH2 -0.52 -0.03 -0.08 -0.04 7.19 6.53 1pytD1 PRO 728 HA -0.27 0.15 0.63 -0.51 4.44 4.44 1pytD1 PRO 728 HB2 -0.06 -0.14 -0.39 -0.04 2.28 1.66 1pytD1 PRO 728 HB3 -0.13 0.12 0.02 -0.04 2.02 1.99 1pytD1 PRO 728 HG2 -0.17 0.01 -0.23 -0.04 2.03 1.60 1pytD1 PRO 728 HG3 -0.07 -0.01 -0.10 -0.04 2.03 1.82 1pytD1 PRO 728 HD2 -1.02 0.13 -0.09 -0.04 3.68 2.66 1pytD1 PRO 728 HD3 -0.34 0.33 -0.08 -0.04 3.65 3.51 1pytD1 TRP 729 H -1.37 0.07 -0.50 -0.55 7.97 5.63 1pytD1 TRP 729 HA 0.05 0.25 0.98 -0.75 4.62 5.15 1pytD1 TRP 729 HB2 0.06 -0.10 0.36 -0.04 3.23 3.50 1pytD1 TRP 729 HB3 0.06 0.23 0.14 -0.04 3.23 3.62 1pytD1 TRP 729 HD1 0.02 -0.01 -0.17 -0.04 7.22 7.02 1pytD1 TRP 729 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 1pytD1 TRP 729 HE3 0.08 0.06 -0.71 -0.04 7.59 6.98 1pytD1 TRP 729 HZ2 -0.08 0.01 -0.00 -0.04 7.44 7.32 1pytD1 TRP 729 HZ3 0.10 0.03 -0.47 -0.04 7.13 6.75 1pytD1 TRP 729 HH2 -0.01 0.09 -0.11 -0.04 7.19 7.12 1pytD1 GLN 730 H -0.27 0.30 0.05 -0.55 8.47 8.00 1pytD1 GLN 730 HA 0.10 0.17 0.84 -0.75 4.36 4.72 1pytD1 GLN 730 HB2 -0.23 -0.00 0.23 -0.04 2.15 2.11 1pytD1 GLN 730 HB3 -0.11 0.03 0.26 -0.04 2.02 2.16 1pytD1 GLN 730 HG2 -0.42 -0.04 0.03 -0.04 2.40 1.93 1pytD1 GLN 730 HG3 0.13 0.03 -0.14 -0.04 2.39 2.37 1pytD1 GLN 730 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1pytD1 GLN 730 HE22 -0.08 -0.10 0.01 -0.04 7.69 7.48 1pytD1 ILE 731 H 0.19 0.47 0.30 -0.55 8.25 8.66 1pytD1 ILE 731 HA 0.19 0.28 0.90 -0.75 4.18 4.79 1pytD1 ILE 731 HB 0.09 0.03 -0.11 -0.04 1.89 1.86 1pytD1 ILE 731 HG12 0.11 0.02 -0.51 -0.04 1.49 1.07 1pytD1 ILE 731 HG13 0.08 -0.06 -0.25 -0.04 1.21 0.93 1pytD1 ILE 731 HG23 0.13 0.02 -0.45 -0.04 0.93 0.59 1pytD1 ILE 731 HD13 0.10 -0.01 -0.32 -0.04 0.88 0.62 1pytD1 SER 732 H 0.08 0.46 0.23 -0.55 8.46 8.69 1pytD1 SER 732 HA 0.23 0.25 1.02 -0.75 4.49 5.23 1pytD1 SER 732 HB2 -0.66 0.00 -0.06 -0.04 3.95 3.19 1pytD1 SER 732 HB3 -0.20 -0.03 0.11 -0.04 3.93 3.77 1pytD1 LEU 733 H 0.10 0.79 0.22 -0.55 8.37 8.94 1pytD1 LEU 733 HA 0.09 0.14 0.73 -0.75 4.35 4.55 1pytD1 LEU 733 HB2 0.02 0.02 -0.10 -0.04 1.64 1.54 1pytD1 LEU 733 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 1pytD1 LEU 733 HG 0.15 0.01 -0.22 -0.04 1.64 1.54 1pytD1 LEU 733 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1pytD1 LEU 733 HD23 -0.31 -0.00 -0.11 -0.04 0.89 0.43 1pytD1 GLN 734 H 0.17 0.58 0.35 -0.55 8.47 9.02 1pytD1 GLN 734 HA 0.13 0.28 1.19 -0.75 4.36 5.21 1pytD1 GLN 734 HB2 0.10 -0.03 -0.10 -0.04 2.15 2.07 1pytD1 GLN 734 HB3 0.18 -0.03 -0.24 -0.04 2.02 1.89 1pytD1 GLN 734 HG2 0.04 -0.08 -0.73 -0.04 2.40 1.59 1pytD1 GLN 734 HG3 0.07 -0.08 -0.74 -0.04 2.39 1.60 1pytD1 GLN 734 HE21 0.01 0.04 -0.10 -0.04 6.97 6.87 1pytD1 GLN 734 HE22 -0.10 -0.05 -0.17 -0.04 7.69 7.33 1pytD1 TYR 735 H -0.23 0.59 0.34 -0.55 8.29 8.44 1pytD1 TYR 735 HA 0.05 0.37 1.03 -0.75 4.56 5.25 1pytD1 TYR 735 HB2 -0.28 -0.00 0.09 -0.04 3.06 2.82 1pytD1 TYR 735 HB3 -0.28 -0.04 -0.08 -0.04 2.98 2.55 1pytD1 TYR 735 HD2 -0.04 0.09 -0.28 -0.04 7.15 6.88 1pytD1 TYR 735 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 1pytD1 LEU 736 H -0.20 0.33 0.27 -0.55 8.37 8.23 1pytD1 LEU 736 HA -0.91 0.29 0.71 -0.75 4.35 3.69 1pytD1 LEU 736 HB2 -2.08 0.01 -0.03 -0.04 1.64 -0.51 1pytD1 LEU 736 HB3 -0.55 -0.05 0.06 -0.04 1.64 1.05 1pytD1 LEU 736 HG -0.55 -0.09 -0.40 -0.04 1.64 0.57 1pytD1 LEU 736 HD13 -1.54 0.05 -0.35 -0.04 0.93 -0.95 1pytD1 LEU 736 HD23 -0.35 -0.00 -0.11 -0.04 0.89 0.39 1pytD1 ARG 736 H -0.39 0.55 -0.04 -0.55 8.46 8.03 1pytD1 ARG 736 HA -0.11 0.07 0.54 -0.75 4.34 4.09 1pytD1 ARG 736 HB2 0.08 0.06 -0.20 -0.04 1.90 1.80 1pytD1 ARG 736 HB3 -0.07 -0.04 0.11 -0.04 1.80 1.76 1pytD1 ARG 736 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.52 1pytD1 ARG 736 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 1pytD1 ARG 736 HD2 0.09 0.02 -0.05 -0.04 3.22 3.23 1pytD1 ARG 736 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.09 1pytD1 ASP 736 H -0.13 0.18 0.01 -0.55 8.40 7.92 1pytD1 ASP 736 HA -0.10 0.04 0.38 -0.75 4.63 4.20 1pytD1 ASP 736 HB2 -0.10 0.02 0.36 -0.04 2.71 2.95 1pytD1 ASP 736 HB3 -0.07 0.01 0.10 -0.04 2.70 2.69 1pytD1 ASN 736 H -0.16 0.11 0.38 -0.55 8.53 8.31 1pytD1 ASN 736 HA -0.21 0.17 0.70 -0.75 4.76 4.67 1pytD1 ASN 736 HB2 -0.07 0.05 -0.04 -0.04 2.88 2.77 1pytD1 ASN 736 HB3 -0.08 -0.06 -0.00 -0.04 2.79 2.61 1pytD1 ASN 736 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1pytD1 ASN 736 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 1pytD1 THR 737 H -0.17 -0.01 0.25 -0.55 8.28 7.80 1pytD1 THR 737 HA -0.09 0.10 0.60 -0.75 4.39 4.24 1pytD1 THR 737 HB -0.09 0.12 0.01 -0.04 4.32 4.31 1pytD1 THR 737 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 1pytD1 TRP 738 H 0.09 0.15 0.18 -0.55 7.97 7.84 1pytD1 TRP 738 HA -0.20 0.29 0.72 -0.75 4.62 4.69 1pytD1 TRP 738 HB2 -0.21 -0.02 0.04 -0.04 3.23 2.99 1pytD1 TRP 738 HB3 -0.19 -0.02 -0.15 -0.04 3.23 2.83 1pytD1 TRP 738 HD1 -0.18 -0.03 -0.02 -0.04 7.22 6.96 1pytD1 TRP 738 HE1 -0.11 0.00 -0.08 -0.04 10.20 9.97 1pytD1 TRP 738 HE3 -0.10 -0.01 -0.55 -0.04 7.59 6.89 1pytD1 TRP 738 HZ2 -0.06 -0.01 -0.11 -0.04 7.44 7.22 1pytD1 TRP 738 HZ3 -0.03 0.10 -0.31 -0.04 7.13 6.84 1pytD1 TRP 738 HH2 -0.03 0.01 -0.19 -0.04 7.19 6.93 1pytD1 ARG 739 H -0.35 0.64 0.24 -0.55 8.46 8.43 1pytD1 ARG 739 HA -0.11 0.12 0.87 -0.75 4.34 4.46 1pytD1 ARG 739 HB2 -0.78 -0.00 -0.02 -0.04 1.90 1.06 1pytD1 ARG 739 HB3 -0.17 0.01 0.03 -0.04 1.80 1.63 1pytD1 ARG 739 HG2 -0.14 0.05 -0.39 -0.04 1.67 1.14 1pytD1 ARG 739 HG3 -0.33 0.02 -0.51 -0.04 1.67 0.81 1pytD1 ARG 739 HD2 -0.08 0.00 -0.12 -0.04 3.22 2.99 1pytD1 ARG 739 HD3 -0.05 -0.01 -0.09 -0.04 3.22 3.03 1pytD1 HIS 740 H 0.03 0.12 0.09 -0.55 8.41 8.11 1pytD1 HIS 740 HA -0.02 0.22 0.59 -0.75 4.63 4.66 1pytD1 HIS 740 HB2 -0.18 -0.01 -0.10 -0.04 3.26 2.94 1pytD1 HIS 740 HB3 -0.16 -0.05 0.08 -0.04 3.20 3.03 1pytD1 HIS 740 HD2 0.01 -0.05 -0.15 -0.04 6.97 6.74 1pytD1 HIS 740 HE1 0.25 -0.09 -0.27 -0.04 7.75 7.59 1pytD1 THR 741 H -0.11 0.56 0.41 -0.55 8.28 8.60 1pytD1 THR 741 HA -0.02 0.19 1.02 -0.75 4.39 4.82 1pytD1 THR 741 HB 0.09 0.02 -0.04 -0.04 4.32 4.35 1pytD1 THR 741 HG23 0.18 -0.01 -0.01 -0.04 1.22 1.34 1pytD1 CYS 742 H -0.11 0.21 0.32 -0.55 8.50 8.37 1pytD1 CYS 742 HA -0.07 0.24 1.10 -0.75 4.58 5.10 1pytD1 CYS 742 HB2 -0.01 -0.05 0.04 -0.04 2.97 2.92 1pytD1 CYS 742 HB3 0.01 0.20 0.07 -0.04 2.97 3.21 1pytD1 GLY 743 H 0.08 0.58 0.11 -0.55 8.43 8.66 1pytD1 GLY 743 HA2 0.25 0.21 0.93 -0.51 4.01 4.89 1pytD1 GLY 743 HA3 0.20 -0.06 0.34 -0.51 4.01 3.98 1pytD1 GLY 744 H 0.16 0.33 0.40 -0.55 8.43 8.77 1pytD1 GLY 744 HA2 0.07 0.23 0.55 -0.51 4.01 4.36 1pytD1 GLY 744 HA3 0.08 -0.02 0.41 -0.51 4.01 3.97 1pytD1 THR 745 H 0.10 0.49 0.34 -0.55 8.28 8.66 1pytD1 THR 745 HA 0.23 0.52 1.25 -0.75 4.39 5.64 1pytD1 THR 745 HB 0.09 -0.12 0.10 -0.04 4.32 4.35 1pytD1 THR 745 HG23 0.16 0.06 -0.02 -0.04 1.22 1.38 1pytD1 LEU 746 H 0.28 0.49 0.40 -0.55 8.37 9.00 1pytD1 LEU 746 HA 0.13 0.11 0.83 -0.75 4.35 4.67 1pytD1 LEU 746 HB2 0.19 0.00 0.19 -0.04 1.64 1.98 1pytD1 LEU 746 HB3 0.19 0.05 0.02 -0.04 1.64 1.87 1pytD1 LEU 746 HG 0.09 -0.07 -0.04 -0.04 1.64 1.58 1pytD1 LEU 746 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1pytD1 LEU 746 HD23 0.09 0.02 0.13 -0.04 0.89 1.09 1pytD1 ILE 747 H 0.11 0.49 0.40 -0.55 8.25 8.71 1pytD1 ILE 747 HA 0.06 0.18 0.85 -0.75 4.18 4.51 1pytD1 ILE 747 HB 0.01 0.01 0.10 -0.04 1.89 1.97 1pytD1 ILE 747 HG12 0.09 0.01 -0.22 -0.04 1.49 1.32 1pytD1 ILE 747 HG13 0.05 0.05 -0.27 -0.04 1.21 1.00 1pytD1 ILE 747 HG23 0.04 0.00 -0.26 -0.04 0.93 0.67 1pytD1 ILE 747 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1pytD1 THR 748 H 0.11 0.32 0.32 -0.55 8.28 8.48 1pytD1 THR 748 HA 0.06 0.19 0.53 -0.75 4.39 4.41 1pytD1 THR 748 HB 0.09 0.09 0.05 -0.04 4.32 4.51 1pytD1 THR 748 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 1pytD1 PRO 749 HA 0.06 0.02 0.37 -0.51 4.44 4.38 1pytD1 PRO 749 HB2 0.04 -0.04 0.10 -0.04 2.28 2.34 1pytD1 PRO 749 HB3 0.04 0.29 0.28 -0.04 2.02 2.58 1pytD1 PRO 749 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1pytD1 PRO 749 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1pytD1 PRO 749 HD2 0.06 0.11 0.12 -0.04 3.68 3.93 1pytD1 PRO 749 HD3 0.05 0.10 0.18 -0.04 3.65 3.95 1pytD1 ASN 750 H 0.11 -0.03 -1.17 -0.55 8.53 6.89 1pytD1 ASN 750 HA -0.00 -0.01 0.25 -0.75 4.76 4.23 1pytD1 ASN 750 HB2 -0.11 -0.08 0.04 -0.04 2.88 2.68 1pytD1 ASN 750 HB3 -0.02 0.32 0.14 -0.04 2.79 3.19 1pytD1 ASN 750 HD21 0.08 0.00 -0.12 -0.04 7.03 6.95 1pytD1 ASN 750 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.63 1pytD1 HIS 751 H 0.09 0.33 0.13 -0.55 8.41 8.41 1pytD1 HIS 751 HA 0.05 0.30 0.54 -0.75 4.63 4.77 1pytD1 HIS 751 HB2 0.03 -0.13 -0.14 -0.04 3.26 2.98 1pytD1 HIS 751 HB3 0.03 -0.03 -0.14 -0.04 3.20 3.02 1pytD1 HIS 751 HD2 0.02 -0.12 -0.17 -0.04 6.97 6.66 1pytD1 HIS 751 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 1pytD1 VAL 752 H 0.12 0.46 0.28 -0.55 8.24 8.54 1pytD1 VAL 752 HA 0.11 0.39 1.11 -0.75 4.13 4.98 1pytD1 VAL 752 HB 0.06 -0.05 0.04 -0.04 2.12 2.13 1pytD1 VAL 752 HG13 0.06 -0.04 -0.21 -0.04 0.97 0.74 1pytD1 VAL 752 HG23 0.09 0.01 -0.27 -0.04 0.95 0.73 1pytD1 LEU 753 H 0.09 0.40 0.30 -0.55 8.37 8.61 1pytD1 LEU 753 HA 0.09 0.16 0.90 -0.75 4.35 4.75 1pytD1 LEU 753 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 1pytD1 LEU 753 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1pytD1 LEU 753 HG 0.03 0.03 0.02 -0.04 1.64 1.68 1pytD1 LEU 753 HD13 0.13 0.02 0.00 -0.04 0.93 1.04 1pytD1 LEU 753 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1pytD1 THR 754 H 0.01 0.63 0.40 -0.55 8.28 8.78 1pytD1 THR 754 HA -0.02 0.17 0.54 -0.75 4.39 4.33 1pytD1 THR 754 HB -0.01 -0.03 -0.38 -0.04 4.32 3.87 1pytD1 THR 754 HG23 -0.09 0.07 -0.32 -0.04 1.22 0.85 1pytD1 ALA 755 H -0.14 0.21 0.15 -0.55 8.40 8.07 1pytD1 ALA 755 HA -0.31 0.23 0.49 -0.75 4.34 3.99 1pytD1 ALA 755 HB3 -0.54 0.00 0.06 -0.04 1.41 0.89 1pytD1 ALA 756 H -0.58 0.11 -0.30 -0.55 8.40 7.07 1pytD1 ALA 756 HA -0.44 0.16 0.36 -0.75 4.34 3.67 1pytD1 ALA 756 HB3 -1.15 0.06 0.09 -0.04 1.41 0.37 1pytD1 HIS 757 H -0.89 0.07 -0.09 -0.55 8.41 6.96 1pytD1 HIS 757 HA -0.34 0.11 0.32 -0.75 4.63 3.96 1pytD1 HIS 757 HB2 0.03 0.05 0.11 -0.04 3.26 3.42 1pytD1 HIS 757 HB3 -0.18 -0.03 0.07 -0.04 3.20 3.01 1pytD1 HIS 757 HD2 0.06 0.01 0.05 -0.04 6.97 7.05 1pytD1 HIS 757 HE1 -0.05 -0.13 -0.02 -0.04 7.75 7.50 1pytD1 CYS 758 H -0.21 0.14 -1.25 -0.55 8.50 6.62 1pytD1 CYS 758 HA 0.10 0.15 0.58 -0.75 4.58 4.64 1pytD1 CYS 758 HB2 -0.12 0.24 -0.17 -0.04 2.97 2.88 1pytD1 CYS 758 HB3 -0.04 -0.03 0.01 -0.04 2.97 2.86 1pytD1 ILE 759 H -0.10 0.40 -0.28 -0.55 8.25 7.72 1pytD1 ILE 759 HA -0.04 0.18 0.94 -0.75 4.18 4.51 1pytD1 ILE 759 HB -0.10 0.06 0.05 -0.04 1.89 1.86 1pytD1 ILE 759 HG12 -0.18 0.04 -0.26 -0.04 1.49 1.05 1pytD1 ILE 759 HG13 -0.12 -0.07 -0.18 -0.04 1.21 0.80 1pytD1 ILE 759 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 1pytD1 ILE 759 HD13 -0.29 0.07 -0.28 -0.04 0.88 0.34 1pytD1 SER 760 H 0.28 0.27 -0.01 -0.55 8.46 8.45 1pytD1 SER 760 HA 0.07 0.16 0.78 -0.75 4.49 4.75 1pytD1 SER 760 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 1pytD1 SER 760 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 1pytD1 ASN 761 H 0.06 0.19 0.02 -0.55 8.53 8.26 1pytD1 ASN 761 HA 0.07 0.10 0.20 -0.75 4.76 4.38 1pytD1 ASN 761 HB2 0.04 0.05 0.10 -0.04 2.88 3.02 1pytD1 ASN 761 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1pytD1 ASN 761 HD21 0.04 0.00 0.01 -0.04 7.03 7.05 1pytD1 ASN 761 HD22 0.06 0.02 0.03 -0.04 7.74 7.81 1pytD1 THR 762 H 0.01 -0.09 -0.61 -0.55 8.28 7.05 1pytD1 THR 762 HA -0.01 0.16 0.51 -0.75 4.39 4.29 1pytD1 THR 762 HB -0.04 -0.04 -0.01 -0.04 4.32 4.19 1pytD1 THR 762 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.04 1pytD1 LEU 762 H -0.06 0.17 -0.01 -0.55 8.37 7.92 1pytD1 LEU 762 HA -0.18 0.06 0.49 -0.75 4.35 3.97 1pytD1 LEU 762 HB2 -0.39 0.03 0.04 -0.04 1.64 1.28 1pytD1 LEU 762 HB3 -0.63 0.02 -0.04 -0.04 1.64 0.95 1pytD1 LEU 762 HG -0.30 0.00 -0.03 -0.04 1.64 1.28 1pytD1 LEU 762 HD13 -0.48 0.01 -0.01 -0.04 0.93 0.41 1pytD1 LEU 762 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 1pytD1 THR 763 H -0.19 0.15 0.22 -0.55 8.28 7.90 1pytD1 THR 763 HA 0.01 0.19 0.86 -0.75 4.39 4.70 1pytD1 THR 763 HB -0.05 -0.09 0.19 -0.04 4.32 4.33 1pytD1 THR 763 HG23 0.16 0.02 -0.04 -0.04 1.22 1.32 1pytD1 TYR 764 H 0.25 0.15 0.10 -0.55 8.29 8.24 1pytD1 TYR 764 HA 0.32 0.38 1.18 -0.75 4.56 5.69 1pytD1 TYR 764 HB2 0.08 -0.07 -0.09 -0.04 3.06 2.94 1pytD1 TYR 764 HB3 0.11 0.03 0.01 -0.04 2.98 3.09 1pytD1 TYR 764 HD2 0.11 0.04 -0.24 -0.04 7.15 7.03 1pytD1 TYR 764 HE2 0.07 0.04 -0.13 -0.04 6.85 6.79 1pytD1 ARG 765 H 0.28 0.61 0.38 -0.55 8.46 9.18 1pytD1 ARG 765 HA -0.05 0.10 0.63 -0.75 4.34 4.26 1pytD1 ARG 765 HB2 -0.83 0.03 -0.23 -0.04 1.90 0.83 1pytD1 ARG 765 HB3 -0.46 -0.00 -0.11 -0.04 1.80 1.19 1pytD1 ARG 765 HG2 -0.21 0.02 -0.41 -0.04 1.67 1.03 1pytD1 ARG 765 HG3 -0.32 -0.07 -0.21 -0.04 1.67 1.03 1pytD1 ARG 765 HD2 -0.83 -0.01 -0.13 -0.04 3.22 2.21 1pytD1 ARG 765 HD3 -1.89 0.01 -0.17 -0.04 3.22 1.14 1pytD1 VAL 766 H -0.02 0.63 0.25 -0.55 8.24 8.55 1pytD1 VAL 766 HA 0.05 0.21 1.00 -0.75 4.13 4.63 1pytD1 VAL 766 HB 0.02 -0.00 0.10 -0.04 2.12 2.19 1pytD1 VAL 766 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 1pytD1 VAL 766 HG23 0.03 0.00 -0.23 -0.04 0.95 0.71 1pytD1 ALA 767 H 0.05 0.61 0.22 -0.55 8.40 8.73 1pytD1 ALA 767 HA 0.04 0.25 1.02 -0.75 4.34 4.89 1pytD1 ALA 767 HB3 0.08 -0.00 0.08 -0.04 1.41 1.53 1pytD1 LEU 768 H -0.14 0.29 -0.04 -0.55 8.37 7.93 1pytD1 LEU 768 HA 0.00 0.24 0.97 -0.75 4.35 4.80 1pytD1 LEU 768 HB2 -0.06 -0.08 -0.09 -0.04 1.64 1.37 1pytD1 LEU 768 HB3 -0.03 0.06 -0.09 -0.04 1.64 1.54 1pytD1 LEU 768 HG 0.02 -0.08 -0.51 -0.04 1.64 1.03 1pytD1 LEU 768 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 1pytD1 LEU 768 HD23 0.05 0.03 -0.11 -0.04 0.89 0.82 1pytD1 GLY 769 H -0.04 0.25 0.16 -0.55 8.43 8.25 1pytD1 GLY 769 HA2 -0.26 0.14 0.35 -0.51 4.01 3.73 1pytD1 GLY 769 HA3 -0.17 0.12 0.43 -0.51 4.01 3.88 1pytD1 LYS 770 H 0.11 0.14 0.03 -0.55 8.42 8.15 1pytD1 LYS 770 HA 0.23 0.26 0.91 -0.75 4.32 4.97 1pytD1 LYS 770 HB2 0.23 0.02 -0.17 -0.04 1.87 1.91 1pytD1 LYS 770 HB3 0.22 -0.13 -0.10 -0.04 1.79 1.73 1pytD1 LYS 770 HG2 -0.01 0.04 -0.25 -0.04 1.46 1.20 1pytD1 LYS 770 HG3 -0.07 0.02 -0.63 -0.04 1.46 0.74 1pytD1 LYS 770 HD2 -0.11 -0.03 -0.18 -0.04 1.69 1.33 1pytD1 LYS 770 HD3 -0.06 0.02 -0.15 -0.04 1.68 1.45 1pytD1 LYS 770 HE2 -0.46 0.06 -0.12 -0.04 2.99 2.43 1pytD1 LYS 770 HE3 0.14 0.02 -0.07 -0.04 2.99 3.04 1pytD1 ASN 771 H 0.26 -0.03 0.10 -0.55 8.53 8.32 1pytD1 ASN 771 HA 0.16 0.14 0.56 -0.75 4.76 4.87 1pytD1 ASN 771 HB2 -0.04 0.07 -0.14 -0.04 2.88 2.72 1pytD1 ASN 771 HB3 -0.03 -0.02 0.04 -0.04 2.79 2.74 1pytD1 ASN 771 HD21 -0.09 0.15 0.04 -0.04 7.03 7.10 1pytD1 ASN 771 HD22 -0.08 -0.03 -0.02 -0.04 7.74 7.57 1pytD1 ASN 772 H 0.15 0.07 0.17 -0.55 8.53 8.37 1pytD1 ASN 772 HA 0.24 0.85 1.28 -0.75 4.76 6.36 1pytD1 ASN 772 HB2 0.06 0.03 -0.00 -0.04 2.88 2.92 1pytD1 ASN 772 HB3 0.05 -0.06 0.12 -0.04 2.79 2.86 1pytD1 ASN 772 HD21 0.05 -0.08 -0.05 -0.04 7.03 6.91 1pytD1 ASN 772 HD22 0.08 0.13 -0.27 -0.04 7.74 7.65 1pytD1 LEU 773 H 0.09 0.50 0.23 -0.55 8.37 8.65 1pytD1 LEU 773 HA -0.18 0.09 0.45 -0.75 4.35 3.96 1pytD1 LEU 773 HB2 -0.30 0.06 0.15 -0.04 1.64 1.51 1pytD1 LEU 773 HB3 -0.23 0.00 0.02 -0.04 1.64 1.40 1pytD1 LEU 773 HG -0.53 -0.01 0.01 -0.04 1.64 1.07 1pytD1 LEU 773 HD13 -1.23 0.01 -0.15 -0.04 0.93 -0.48 1pytD1 LEU 773 HD23 -1.35 0.02 -0.06 -0.04 0.89 -0.54 1pytD1 GLU 774 H 0.01 0.05 -0.20 -0.55 8.60 7.92 1pytD1 GLU 774 HA -0.01 0.18 0.49 -0.75 4.29 4.20 1pytD1 GLU 774 HB2 0.01 -0.02 0.11 -0.04 2.09 2.16 1pytD1 GLU 774 HB3 0.01 0.03 0.17 -0.04 1.99 2.15 1pytD1 GLU 774 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 1pytD1 GLU 774 HG3 0.00 -0.10 0.06 -0.04 2.34 2.26 1pytD1 VAL 775 H 0.01 0.50 -0.51 -0.55 8.24 7.69 1pytD1 VAL 775 HA 0.02 0.13 0.75 -0.75 4.13 4.28 1pytD1 VAL 775 HB 0.03 0.15 -0.00 -0.04 2.12 2.25 1pytD1 VAL 775 HG13 0.01 -0.08 0.09 -0.04 0.97 0.96 1pytD1 VAL 775 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.69 1pytD1 GLU 776 H 0.03 0.08 0.04 -0.55 8.60 8.20 1pytD1 GLU 776 HA 0.12 0.21 0.49 -0.75 4.29 4.36 1pytD1 GLU 776 HB2 0.06 -0.05 0.02 -0.04 2.09 2.09 1pytD1 GLU 776 HB3 0.12 0.01 0.19 -0.04 1.99 2.28 1pytD1 GLU 776 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.33 1pytD1 GLU 776 HG3 0.16 0.18 0.12 -0.04 2.34 2.76 1pytD1 ASP 777 H 0.01 0.04 -0.05 -0.55 8.40 7.85 1pytD1 ASP 777 HA -0.00 0.22 0.51 -0.75 4.63 4.60 1pytD1 ASP 777 HB2 0.01 -0.10 -0.13 -0.04 2.71 2.45 1pytD1 ASP 777 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1pytD1 GLU 778 H 0.00 0.06 0.09 -0.55 8.60 8.21 1pytD1 GLU 778 HA -0.00 0.01 0.27 -0.75 4.29 3.81 1pytD1 GLU 778 HB2 0.04 0.24 -0.26 -0.04 2.09 2.08 1pytD1 GLU 778 HB3 0.05 0.04 0.11 -0.04 1.99 2.14 1pytD1 GLU 778 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1pytD1 GLU 778 HG3 0.01 -0.15 -0.14 -0.04 2.34 2.02 1pytD1 ALA 779 H 0.00 -0.07 -0.79 -0.55 8.40 7.00 1pytD1 ALA 779 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 1pytD1 ALA 779 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1pytD1 GLY 779 H 0.06 0.25 0.32 -0.55 8.43 8.53 1pytD1 GLY 779 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.93 1pytD1 GLY 779 HA3 0.01 -0.07 0.38 -0.51 4.01 3.81 1pytD1 SER 780 H -0.06 0.48 0.29 -0.55 8.46 8.62 1pytD1 SER 780 HA -0.13 0.31 0.86 -0.75 4.49 4.78 1pytD1 SER 780 HB2 -0.17 -0.08 -0.30 -0.04 3.95 3.36 1pytD1 SER 780 HB3 -0.18 -0.05 -0.13 -0.04 3.93 3.53 1pytD1 LEU 781 H -0.31 0.58 0.31 -0.55 8.37 8.40 1pytD1 LEU 781 HA -0.22 0.16 0.72 -0.75 4.35 4.26 1pytD1 LEU 781 HB2 -0.11 -0.02 -0.30 -0.04 1.64 1.17 1pytD1 LEU 781 HB3 -0.10 -0.05 -0.11 -0.04 1.64 1.34 1pytD1 LEU 781 HG -0.06 0.02 0.10 -0.04 1.64 1.66 1pytD1 LEU 781 HD13 -0.05 0.09 -0.04 -0.04 0.93 0.88 1pytD1 LEU 781 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 1pytD1 TYR 782 H -0.06 0.27 0.09 -0.55 8.29 8.05 1pytD1 TYR 782 HA -0.14 0.33 0.81 -0.75 4.56 4.81 1pytD1 TYR 782 HB2 -0.17 -0.03 0.09 -0.04 3.06 2.90 1pytD1 TYR 782 HB3 -0.31 -0.01 -0.01 -0.04 2.98 2.61 1pytD1 TYR 782 HD2 -0.16 -0.02 -0.04 -0.04 7.15 6.90 1pytD1 TYR 782 HE2 -0.11 -0.02 -0.06 -0.04 6.85 6.63 1pytD1 VAL 783 H 0.00 0.70 0.34 -0.55 8.24 8.74 1pytD1 VAL 783 HA -0.02 0.18 1.07 -0.75 4.13 4.60 1pytD1 VAL 783 HB -0.01 -0.03 0.16 -0.04 2.12 2.19 1pytD1 VAL 783 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.76 1pytD1 VAL 783 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 1pytD1 GLY 784 H -0.03 0.12 0.16 -0.55 8.43 8.13 1pytD1 GLY 784 HA2 -0.02 0.14 0.57 -0.51 4.01 4.19 1pytD1 GLY 784 HA3 -0.00 0.09 0.34 -0.51 4.01 3.92 1pytD1 VAL 785 H 0.05 0.24 0.14 -0.55 8.24 8.12 1pytD1 VAL 785 HA 0.01 0.08 0.62 -0.75 4.13 4.09 1pytD1 VAL 785 HB 0.08 0.02 -0.05 -0.04 2.12 2.13 1pytD1 VAL 785 HG13 0.00 0.00 -0.29 -0.04 0.97 0.65 1pytD1 VAL 785 HG23 0.05 -0.00 -0.29 -0.04 0.95 0.67 1pytD1 ASP 786 H -0.02 0.64 0.21 -0.55 8.40 8.68 1pytD1 ASP 786 HA -0.01 0.10 0.87 -0.75 4.63 4.84 1pytD1 ASP 786 HB2 -0.02 -0.06 -0.07 -0.04 2.71 2.52 1pytD1 ASP 786 HB3 -0.02 0.25 0.07 -0.04 2.70 2.96 1pytD1 THR 787 H -0.04 0.54 0.30 -0.55 8.28 8.53 1pytD1 THR 787 HA -0.16 0.13 0.48 -0.75 4.39 4.08 1pytD1 THR 787 HB -0.34 -0.03 -0.01 -0.04 4.32 3.90 1pytD1 THR 787 HG23 -0.84 -0.00 -0.08 -0.04 1.22 0.26 1pytD1 ILE 788 H -0.22 0.28 0.05 -0.55 8.25 7.81 1pytD1 ILE 788 HA 0.01 0.22 0.86 -0.75 4.18 4.52 1pytD1 ILE 788 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 1pytD1 ILE 788 HG12 -0.04 0.03 -0.24 -0.04 1.49 1.20 1pytD1 ILE 788 HG13 -0.03 -0.07 -0.38 -0.04 1.21 0.68 1pytD1 ILE 788 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 1pytD1 ILE 788 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.64 1pytD1 PHE 789 H 0.34 0.71 0.21 -0.55 8.34 9.05 1pytD1 PHE 789 HA 0.08 0.13 0.88 -0.75 4.62 4.95 1pytD1 PHE 789 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.23 1pytD1 PHE 789 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 1pytD1 PHE 789 HD2 -0.01 0.07 0.01 -0.04 7.28 7.31 1pytD1 PHE 789 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1pytD1 PHE 789 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1pytD1 VAL 790 H 0.23 0.22 0.09 -0.55 8.24 8.23 1pytD1 VAL 790 HA 0.19 0.12 0.78 -0.75 4.13 4.46 1pytD1 VAL 790 HB 0.15 -0.00 0.02 -0.04 2.12 2.24 1pytD1 VAL 790 HG13 -0.05 0.03 0.03 -0.04 0.97 0.94 1pytD1 VAL 790 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 1pytD1 HIS 791 H 0.08 0.44 0.23 -0.55 8.41 8.61 1pytD1 HIS 791 HA 0.37 0.02 0.46 -0.75 4.63 4.73 1pytD1 HIS 791 HB2 -1.06 0.05 0.10 -0.04 3.26 2.31 1pytD1 HIS 791 HB3 -0.24 0.07 0.26 -0.04 3.20 3.25 1pytD1 HIS 791 HD2 -0.07 -0.01 -0.19 -0.04 6.97 6.65 1pytD1 HIS 791 HE1 -0.23 0.00 -0.02 -0.04 7.75 7.45 1pytD1 GLU 792 H 0.14 0.15 0.22 -0.55 8.60 8.56 1pytD1 GLU 792 HA 0.13 0.11 0.28 -0.75 4.29 4.05 1pytD1 GLU 792 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 1pytD1 GLU 792 HB3 0.11 0.04 0.16 -0.04 1.99 2.27 1pytD1 GLU 792 HG2 -0.10 -0.02 -0.08 -0.04 2.34 2.09 1pytD1 GLU 792 HG3 0.04 0.02 0.00 -0.04 2.34 2.37 1pytD1 LYS 793 H -0.13 -0.02 -0.69 -0.55 8.42 7.03 1pytD1 LYS 793 HA 0.04 0.24 0.89 -0.75 4.32 4.73 1pytD1 LYS 793 HB2 0.09 -0.08 -0.04 -0.04 1.87 1.80 1pytD1 LYS 793 HB3 0.13 -0.01 0.06 -0.04 1.79 1.92 1pytD1 LYS 793 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.41 1pytD1 LYS 793 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1pytD1 LYS 793 HD2 -0.02 0.14 -0.60 -0.04 1.69 1.17 1pytD1 LYS 793 HD3 -0.08 -0.07 -0.18 -0.04 1.68 1.30 1pytD1 LYS 793 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1pytD1 LYS 793 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1pytD1 TRP 794 H 0.31 0.60 0.05 -0.55 7.97 8.38 1pytD1 TRP 794 HA 0.00 0.19 0.52 -0.75 4.62 4.57 1pytD1 TRP 794 HB2 -0.02 0.01 0.24 -0.04 3.23 3.42 1pytD1 TRP 794 HB3 0.03 0.14 0.17 -0.04 3.23 3.53 1pytD1 TRP 794 HD1 0.03 0.03 -0.09 -0.04 7.22 7.15 1pytD1 TRP 794 HE1 0.04 0.03 -0.12 -0.04 10.20 10.10 1pytD1 TRP 794 HE3 -0.05 0.20 -0.34 -0.04 7.59 7.36 1pytD1 TRP 794 HZ2 0.06 0.06 -0.09 -0.04 7.44 7.43 1pytD1 TRP 794 HZ3 -0.00 -0.01 -0.26 -0.04 7.13 6.82 1pytD1 TRP 794 HH2 0.07 0.10 -0.05 -0.04 7.19 7.27 1pytD1 ASN 795 H -0.38 0.48 0.24 -0.55 8.53 8.32 1pytD1 ASN 795 HA -0.68 0.19 0.88 -0.75 4.76 4.40 1pytD1 ASN 795 HB2 -0.18 0.24 -0.06 -0.04 2.88 2.84 1pytD1 ASN 795 HB3 -0.22 -0.10 0.18 -0.04 2.79 2.61 1pytD1 ASN 795 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 1pytD1 ASN 795 HD22 -0.09 0.12 0.01 -0.04 7.74 7.74 1pytD1 SER 796 H -0.88 0.25 0.03 -0.55 8.46 7.31 1pytD1 SER 796 HA -0.87 0.10 0.41 -0.75 4.49 3.37 1pytD1 SER 796 HB2 -0.23 -0.01 0.12 -0.04 3.95 3.79 1pytD1 SER 796 HB3 -0.03 0.07 -0.11 -0.04 3.93 3.82 1pytD1 PHE 797 H -0.06 0.07 -0.07 -0.55 8.34 7.72 1pytD1 PHE 797 HA -0.11 0.14 0.46 -0.75 4.62 4.35 1pytD1 PHE 797 HB2 -0.11 -0.01 0.10 -0.04 3.15 3.09 1pytD1 PHE 797 HB3 -0.14 -0.06 0.09 -0.04 3.06 2.91 1pytD1 PHE 797 HD2 -0.07 -0.01 -0.03 -0.04 7.28 7.13 1pytD1 PHE 797 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1pytD1 PHE 797 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1pytD1 LEU 798 H -0.12 -0.03 -0.20 -0.55 8.37 7.47 1pytD1 LEU 798 HA -0.33 0.17 0.48 -0.75 4.35 3.92 1pytD1 LEU 798 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.44 1pytD1 LEU 798 HB3 -0.09 0.09 0.03 -0.04 1.64 1.63 1pytD1 LEU 798 HG 0.09 -0.11 -0.02 -0.04 1.64 1.55 1pytD1 LEU 798 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1pytD1 LEU 798 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 1pytD1 VAL 799 H -0.29 0.14 -0.34 -0.55 8.24 7.20 1pytD1 VAL 799 HA -0.02 0.01 0.28 -0.75 4.13 3.65 1pytD1 VAL 799 HB -0.16 0.09 0.23 -0.04 2.12 2.25 1pytD1 VAL 799 HG13 0.39 -0.05 -0.04 -0.04 0.97 1.24 1pytD1 VAL 799 HG23 -0.22 0.03 -0.24 -0.04 0.95 0.48 1pytD1 ARG 800 H -0.13 0.21 0.06 -0.55 8.46 8.04 1pytD1 ARG 800 HA 0.09 0.16 0.75 -0.75 4.34 4.58 1pytD1 ARG 800 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 1pytD1 ARG 800 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1pytD1 ARG 800 HG2 -0.04 0.05 -0.47 -0.04 1.67 1.17 1pytD1 ARG 800 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 1pytD1 ARG 800 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.10 1pytD1 ARG 800 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1pytD1 ASN 801 H 0.11 0.17 0.08 -0.55 8.53 8.34 1pytD1 ASN 801 HA -0.11 0.04 0.25 -0.75 4.76 4.19 1pytD1 ASN 801 HB2 0.16 0.22 -0.02 -0.04 2.88 3.20 1pytD1 ASN 801 HB3 -0.33 -0.08 0.12 -0.04 2.79 2.46 1pytD1 ASN 801 HD21 0.12 0.01 -0.13 -0.04 7.03 6.99 1pytD1 ASN 801 HD22 0.11 0.18 -0.40 -0.04 7.74 7.59 1pytD1 ASP 802 H 0.02 0.16 -0.15 -0.55 8.40 7.88 1pytD1 ASP 802 HA -0.18 0.07 0.36 -0.75 4.63 4.13 1pytD1 ASP 802 HB2 0.12 0.12 -0.03 -0.04 2.71 2.88 1pytD1 ASP 802 HB3 -0.14 0.02 0.18 -0.04 2.70 2.72 1pytD1 ILE 803 H -0.35 0.57 0.33 -0.55 8.25 8.25 1pytD1 ILE 803 HA -0.30 0.29 0.96 -0.75 4.18 4.38 1pytD1 ILE 803 HB -0.72 -0.05 -0.39 -0.04 1.89 0.69 1pytD1 ILE 803 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.28 1pytD1 ILE 803 HG13 -0.21 0.07 0.02 -0.04 1.21 1.05 1pytD1 ILE 803 HG23 -1.19 0.01 -0.14 -0.04 0.93 -0.43 1pytD1 ILE 803 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.44 1pytD1 ALA 804 H -0.07 0.49 0.28 -0.55 8.40 8.56 1pytD1 ALA 804 HA 0.28 0.10 0.65 -0.75 4.34 4.62 1pytD1 ALA 804 HB3 -0.06 0.02 -0.29 -0.04 1.41 1.04 1pytD1 LEU 805 H 0.39 0.73 0.26 -0.55 8.37 9.20 1pytD1 LEU 805 HA 0.17 0.24 1.05 -0.75 4.35 5.06 1pytD1 LEU 805 HB2 0.21 -0.05 -0.07 -0.04 1.64 1.69 1pytD1 LEU 805 HB3 0.09 -0.02 0.13 -0.04 1.64 1.81 1pytD1 LEU 805 HG 0.26 0.01 -0.34 -0.04 1.64 1.53 1pytD1 LEU 805 HD13 0.10 0.02 -0.15 -0.04 0.93 0.87 1pytD1 LEU 805 HD23 -0.25 0.01 -0.23 -0.04 0.89 0.38 1pytD1 ILE 806 H 0.12 0.80 0.27 -0.55 8.25 8.90 1pytD1 ILE 806 HA 0.07 0.17 0.88 -0.75 4.18 4.55 1pytD1 ILE 806 HB 0.04 -0.06 0.18 -0.04 1.89 2.02 1pytD1 ILE 806 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.23 1pytD1 ILE 806 HG13 0.00 0.03 -0.23 -0.04 1.21 0.97 1pytD1 ILE 806 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.58 1pytD1 ILE 806 HD13 -0.07 0.00 -0.19 -0.04 0.88 0.58 1pytD1 LYS 807 H 0.12 0.55 0.28 -0.55 8.42 8.82 1pytD1 LYS 807 HA -0.39 0.14 0.64 -0.75 4.32 3.95 1pytD1 LYS 807 HB2 0.27 0.01 0.10 -0.04 1.87 2.20 1pytD1 LYS 807 HB3 0.10 -0.12 0.27 -0.04 1.79 2.01 1pytD1 LYS 807 HG2 -0.09 0.21 -0.10 -0.04 1.46 1.44 1pytD1 LYS 807 HG3 -0.23 0.09 0.04 -0.04 1.46 1.31 1pytD1 LYS 807 HD2 0.23 0.09 -0.02 -0.04 1.69 1.96 1pytD1 LYS 807 HD3 0.11 -0.14 -0.03 -0.04 1.68 1.58 1pytD1 LYS 807 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1pytD1 LYS 807 HE3 0.05 0.07 -0.05 -0.04 2.99 3.01 1pytD1 LEU 808 H -0.18 0.17 -0.15 -0.55 8.37 7.66 1pytD1 LEU 808 HA -0.03 0.03 0.38 -0.75 4.35 3.97 1pytD1 LEU 808 HB2 -0.05 0.12 0.04 -0.04 1.64 1.71 1pytD1 LEU 808 HB3 -0.02 -0.13 0.18 -0.04 1.64 1.62 1pytD1 LEU 808 HG -0.03 -0.05 -0.15 -0.04 1.64 1.36 1pytD1 LEU 808 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 1pytD1 LEU 808 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67 1pytD1 ALA 809 H -0.02 0.08 0.18 -0.55 8.40 8.09 1pytD1 ALA 809 HA -0.02 0.26 0.88 -0.75 4.34 4.71 1pytD1 ALA 809 HB3 -0.00 -0.01 -0.23 -0.04 1.41 1.13 1pytD1 GLU 810 H -0.01 0.03 0.18 -0.55 8.60 8.25 1pytD1 GLU 810 HA -0.00 0.23 0.92 -0.75 4.29 4.69 1pytD1 GLU 810 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.06 1pytD1 GLU 810 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1pytD1 GLU 810 HG2 -0.00 -0.15 0.06 -0.04 2.34 2.21 1pytD1 GLU 810 HG3 -0.00 0.08 0.12 -0.04 2.34 2.50 1pytD1 THR 811 H 0.00 0.12 0.12 -0.55 8.28 7.98 1pytD1 THR 811 HA 0.01 0.12 0.32 -0.75 4.39 4.09 1pytD1 THR 811 HB 0.01 0.03 0.05 -0.04 4.32 4.37 1pytD1 THR 811 HG23 0.00 -0.03 0.04 -0.04 1.22 1.19 1pytD1 VAL 812 H 0.00 -0.10 -0.37 -0.55 8.24 7.22 1pytD1 VAL 812 HA -0.00 -0.12 0.32 -0.75 4.13 3.57 1pytD1 VAL 812 HB 0.02 0.48 0.03 -0.04 2.12 2.61 1pytD1 VAL 812 HG13 0.02 -0.07 -0.08 -0.04 0.97 0.79 1pytD1 VAL 812 HG23 0.00 0.04 -0.08 -0.04 0.95 0.88 1pytD1 GLU 813 H -0.00 0.04 0.02 -0.55 8.60 8.12 1pytD1 GLU 813 HA 0.01 0.07 0.19 -0.75 4.29 3.81 1pytD1 GLU 813 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1pytD1 GLU 813 HB3 0.00 0.01 -0.11 -0.04 1.99 1.86 1pytD1 GLU 813 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1pytD1 GLU 813 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1pytD1 LEU 814 H 0.02 0.02 -0.57 -0.55 8.37 7.29 1pytD1 LEU 814 HA 0.03 -0.04 0.31 -0.75 4.35 3.89 1pytD1 LEU 814 HB2 0.03 0.18 0.05 -0.04 1.64 1.86 1pytD1 LEU 814 HB3 0.03 0.03 0.20 -0.04 1.64 1.86 1pytD1 LEU 814 HG 0.05 -0.04 0.04 -0.04 1.64 1.64 1pytD1 LEU 814 HD13 0.06 0.06 0.02 -0.04 0.93 1.03 1pytD1 LEU 814 HD23 0.07 -0.04 -0.15 -0.04 0.89 0.73 1pytD1 GLY 815 H 0.01 -0.12 -0.11 -0.55 8.43 7.67 1pytD1 GLY 815 HA2 0.02 0.28 0.77 -0.51 4.01 4.56 1pytD1 GLY 815 HA3 0.01 -0.11 0.32 -0.51 4.01 3.72 1pytD1 ASP 816 H 0.02 0.12 0.13 -0.55 8.40 8.12 1pytD1 ASP 816 HA 0.02 0.19 0.35 -0.75 4.63 4.44 1pytD1 ASP 816 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 1pytD1 ASP 816 HB3 0.07 -0.01 0.06 -0.04 2.70 2.78 1pytD1 THR 817 H 0.00 -0.15 -0.38 -0.55 8.28 7.21 1pytD1 THR 817 HA 0.02 0.20 0.61 -0.75 4.39 4.47 1pytD1 THR 817 HB -0.49 0.01 0.16 -0.04 4.32 3.95 1pytD1 THR 817 HG23 0.21 0.03 -0.04 -0.04 1.22 1.37 1pytD1 ILE 818 H -0.00 0.05 -0.14 -0.55 8.25 7.61 1pytD1 ILE 818 HA -0.01 0.25 0.76 -0.75 4.18 4.44 1pytD1 ILE 818 HB 0.01 -0.25 0.13 -0.04 1.89 1.74 1pytD1 ILE 818 HG12 -0.04 0.04 -0.20 -0.04 1.49 1.25 1pytD1 ILE 818 HG13 -0.05 -0.05 -0.30 -0.04 1.21 0.77 1pytD1 ILE 818 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1pytD1 ILE 818 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 1pytD1 GLN 819 H 0.11 0.82 0.10 -0.55 8.47 8.96 1pytD1 GLN 819 HA 0.16 0.19 0.66 -0.75 4.36 4.62 1pytD1 GLN 819 HB2 0.13 -0.07 -0.43 -0.04 2.15 1.75 1pytD1 GLN 819 HB3 0.51 -0.10 -0.43 -0.04 2.02 1.95 1pytD1 GLN 819 HG2 0.33 0.03 -0.26 -0.04 2.40 2.46 1pytD1 GLN 819 HG3 0.21 -0.02 -0.02 -0.04 2.39 2.52 1pytD1 GLN 819 HE21 0.06 -0.13 -0.00 -0.04 6.97 6.86 1pytD1 GLN 819 HE22 0.13 0.71 0.19 -0.04 7.69 8.68 1pytD1 VAL 820 H 0.19 0.23 -0.05 -0.55 8.24 8.06 1pytD1 VAL 820 HA 0.21 0.15 0.54 -0.75 4.13 4.27 1pytD1 VAL 820 HB 0.09 0.03 -0.00 -0.04 2.12 2.20 1pytD1 VAL 820 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1pytD1 VAL 820 HG23 0.10 -0.05 -0.39 -0.04 0.95 0.56 1pytD1 ALA 821 H 0.04 0.39 0.23 -0.55 8.40 8.52 1pytD1 ALA 821 HA -0.98 0.03 0.53 -0.75 4.34 3.17 1pytD1 ALA 821 HB3 -0.99 -0.02 0.05 -0.04 1.41 0.41 1pytD1 CYS 822 H -0.32 0.41 0.33 -0.55 8.50 8.37 1pytD1 CYS 822 HA -0.08 0.19 0.94 -0.75 4.58 4.88 1pytD1 CYS 822 HB2 -0.08 0.17 0.08 -0.04 2.97 3.10 1pytD1 CYS 822 HB3 -0.05 0.06 0.00 -0.04 2.97 2.94 1pytD1 LEU 823 H -0.04 0.18 0.20 -0.55 8.37 8.16 1pytD1 LEU 823 HA -0.03 0.08 0.65 -0.75 4.35 4.29 1pytD1 LEU 823 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.72 1pytD1 LEU 823 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1pytD1 LEU 823 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1pytD1 LEU 823 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1pytD1 LEU 823 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1pytD1 PRO 824 HA -0.04 0.08 0.31 -0.51 4.44 4.27 1pytD1 PRO 824 HB2 -0.03 -0.04 -0.07 -0.04 2.28 2.09 1pytD1 PRO 824 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.00 1pytD1 PRO 824 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 1pytD1 PRO 824 HG3 -0.04 -0.00 -0.17 -0.04 2.03 1.78 1pytD1 PRO 824 HD2 -0.01 0.01 0.05 -0.04 3.68 3.70 1pytD1 PRO 824 HD3 -0.02 0.22 0.32 -0.04 3.65 4.12 1pytD1 SER 825 H -0.04 0.08 0.14 -0.55 8.46 8.08 1pytD1 SER 825 HA -0.03 0.18 0.65 -0.75 4.49 4.54 1pytD1 SER 825 HB2 -0.04 -0.10 0.06 -0.04 3.95 3.82 1pytD1 SER 825 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.91 1pytD1 GLU 826 H -0.02 0.17 0.12 -0.55 8.60 8.32 1pytD1 GLU 826 HA -0.02 0.13 0.40 -0.75 4.29 4.04 1pytD1 GLU 826 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 1pytD1 GLU 826 HB3 -0.02 -0.00 0.19 -0.04 1.99 2.11 1pytD1 GLU 826 HG2 -0.03 0.05 -0.24 -0.04 2.34 2.07 1pytD1 GLU 826 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1pytD1 GLY 827 H -0.05 0.14 0.13 -0.55 8.43 8.11 1pytD1 GLY 827 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.69 1pytD1 GLY 827 HA3 -0.05 0.19 0.80 -0.51 4.01 4.44 1pytD1 SER 828 H -0.05 0.54 -0.11 -0.55 8.46 8.29 1pytD1 SER 828 HA -0.06 -0.03 0.32 -0.75 4.49 3.97 1pytD1 SER 828 HB2 -0.07 -0.03 0.14 -0.04 3.95 3.95 1pytD1 SER 828 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.87 1pytD1 LEU 829 H -0.06 0.08 0.15 -0.55 8.37 7.99 1pytD1 LEU 829 HA -0.07 0.25 1.02 -0.75 4.35 4.80 1pytD1 LEU 829 HB2 -0.06 0.02 0.14 -0.04 1.64 1.71 1pytD1 LEU 829 HB3 -0.05 -0.05 0.27 -0.04 1.64 1.76 1pytD1 LEU 829 HG -0.06 -0.04 0.14 -0.04 1.64 1.64 1pytD1 LEU 829 HD13 -0.07 0.18 -0.08 -0.04 0.93 0.92 1pytD1 LEU 829 HD23 -0.09 -0.02 0.07 -0.04 0.89 0.81 1pytD1 LEU 830 H -0.11 0.05 -0.20 -0.55 8.37 7.57 1pytD1 LEU 830 HA -0.11 0.01 0.33 -0.75 4.35 3.82 1pytD1 LEU 830 HB2 -0.15 -0.03 -0.08 -0.04 1.64 1.34 1pytD1 LEU 830 HB3 -0.23 0.11 -0.12 -0.04 1.64 1.36 1pytD1 LEU 830 HG -0.21 -0.04 -0.03 -0.04 1.64 1.32 1pytD1 LEU 830 HD13 -0.68 0.02 -0.05 -0.04 0.93 0.18 1pytD1 LEU 830 HD23 -0.25 -0.01 0.04 -0.04 0.89 0.63 1pytD1 PRO 831 HA 0.00 -0.02 0.42 -0.51 4.44 4.34 1pytD1 PRO 831 HB2 0.06 0.15 0.03 -0.04 2.28 2.48 1pytD1 PRO 831 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 1pytD1 PRO 831 HG2 0.26 0.01 0.12 -0.04 2.03 2.37 1pytD1 PRO 831 HG3 0.17 0.05 0.08 -0.04 2.03 2.29 1pytD1 PRO 831 HD2 -0.16 0.07 0.18 -0.04 3.68 3.73 1pytD1 PRO 831 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 1pytD1 GLN 832 H -0.00 0.04 0.19 -0.55 8.47 8.16 1pytD1 GLN 832 HA -0.00 0.03 0.17 -0.75 4.36 3.80 1pytD1 GLN 832 HB2 -0.04 -0.18 0.16 -0.04 2.15 2.05 1pytD1 GLN 832 HB3 -0.02 -0.00 0.17 -0.04 2.02 2.13 1pytD1 GLN 832 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.30 1pytD1 GLN 832 HG3 -0.01 0.15 -0.42 -0.04 2.39 2.08 1pytD1 GLN 832 HE21 -0.14 0.03 0.05 -0.04 6.97 6.87 1pytD1 GLN 832 HE22 -0.08 0.03 0.03 -0.04 7.69 7.63 1pytD1 ASP 833 H 0.01 0.71 0.16 -0.55 8.40 8.73 1pytD1 ASP 833 HA 0.01 0.02 0.30 -0.75 4.63 4.21 1pytD1 ASP 833 HB2 0.01 0.21 -0.24 -0.04 2.71 2.65 1pytD1 ASP 833 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 1pytD1 TYR 834 H 0.12 0.45 -0.55 -0.55 8.29 7.76 1pytD1 TYR 834 HA -0.04 0.06 0.35 -0.75 4.56 4.17 1pytD1 TYR 834 HB2 -0.04 0.15 0.10 -0.04 3.06 3.22 1pytD1 TYR 834 HB3 -0.06 -0.12 0.04 -0.04 2.98 2.80 1pytD1 TYR 834 HD2 -0.06 -0.07 -0.31 -0.04 7.15 6.67 1pytD1 TYR 834 HE2 -0.05 -0.04 0.10 -0.04 6.85 6.81 1pytD1 PRO 835 HA -0.16 0.07 0.63 -0.51 4.44 4.46 1pytD1 PRO 835 HB2 -0.23 -0.02 0.06 -0.04 2.28 2.05 1pytD1 PRO 835 HB3 -0.17 0.02 0.15 -0.04 2.02 1.98 1pytD1 PRO 835 HG2 -0.55 -0.00 0.24 -0.04 2.03 1.67 1pytD1 PRO 835 HG3 -0.30 0.00 0.14 -0.04 2.03 1.83 1pytD1 PRO 835 HD2 -1.15 0.03 0.25 -0.04 3.68 2.77 1pytD1 PRO 835 HD3 -0.33 0.17 0.24 -0.04 3.65 3.70 1pytD1 CYS 836 H -0.20 0.58 0.50 -0.55 8.50 8.83 1pytD1 CYS 836 HA 0.03 0.17 0.98 -0.75 4.58 5.00 1pytD1 CYS 836 HB2 -0.08 -0.01 0.05 -0.04 2.97 2.90 1pytD1 CYS 836 HB3 -0.02 0.02 0.01 -0.04 2.97 2.94 1pytD1 PHE 837 H 0.18 0.63 0.32 -0.55 8.34 8.92 1pytD1 PHE 837 HA 0.05 0.17 1.18 -0.75 4.62 5.26 1pytD1 PHE 837 HB2 -0.18 -0.02 0.08 -0.04 3.15 2.99 1pytD1 PHE 837 HB3 -0.10 0.01 -0.12 -0.04 3.06 2.82 1pytD1 PHE 837 HD2 0.59 0.00 -0.30 -0.04 7.28 7.53 1pytD1 PHE 837 HE2 0.40 0.01 -0.15 -0.04 7.38 7.61 1pytD1 PHE 837 HZ 0.22 -0.14 -0.11 -0.04 7.32 7.24 1pytD1 VAL 838 H 0.09 0.55 0.28 -0.55 8.24 8.61 1pytD1 VAL 838 HA -0.01 0.29 0.92 -0.75 4.13 4.58 1pytD1 VAL 838 HB 0.12 0.03 0.02 -0.04 2.12 2.25 1pytD1 VAL 838 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.05 1pytD1 VAL 838 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 1pytD1 THR 839 H -0.35 0.21 0.17 -0.55 8.28 7.76 1pytD1 THR 839 HA -0.32 0.13 0.52 -0.75 4.39 3.96 1pytD1 THR 839 HB -0.56 0.02 0.23 -0.04 4.32 3.98 1pytD1 THR 839 HG23 -1.78 -0.00 0.04 -0.04 1.22 -0.56 1pytD1 GLY 840 H -0.38 0.35 0.18 -0.55 8.43 8.04 1pytD1 GLY 840 HA2 -0.05 -0.06 0.38 -0.51 4.01 3.77 1pytD1 GLY 840 HA3 -0.00 0.01 1.02 -0.51 4.01 4.52 1pytD1 TRP 841 H 0.44 0.08 0.01 -0.55 7.97 7.96 1pytD1 TRP 841 HA -0.02 0.22 0.79 -0.75 4.62 4.86 1pytD1 TRP 841 HB2 -0.27 -0.05 0.00 -0.04 3.23 2.87 1pytD1 TRP 841 HB3 -0.17 -0.00 0.11 -0.04 3.23 3.12 1pytD1 TRP 841 HD1 -0.07 0.38 -0.18 -0.04 7.22 7.31 1pytD1 TRP 841 HE1 -0.05 0.13 -0.34 -0.04 10.20 9.90 1pytD1 TRP 841 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.47 1pytD1 TRP 841 HZ2 -0.02 -0.15 -0.51 -0.04 7.44 6.72 1pytD1 TRP 841 HZ3 0.03 0.10 -0.37 -0.04 7.13 6.85 1pytD1 TRP 841 HH2 -0.01 0.05 -0.26 -0.04 7.19 6.92 1pytD1 GLY 842 H 0.11 0.62 -0.75 -0.55 8.43 7.87 1pytD1 GLY 842 HA2 0.09 0.20 0.20 -0.51 4.01 3.99 1pytD1 GLY 842 HA3 0.18 0.18 0.30 -0.51 4.01 4.16 1pytD1 ARG 843 H 0.26 0.54 0.08 -0.55 8.46 8.78 1pytD1 ARG 843 HA 0.22 -0.12 0.36 -0.75 4.34 4.04 1pytD1 ARG 843 HB2 0.28 0.02 0.07 -0.04 1.90 2.22 1pytD1 ARG 843 HB3 0.52 -0.05 -0.08 -0.04 1.80 2.14 1pytD1 ARG 843 HG2 0.14 0.09 -0.03 -0.04 1.67 1.83 1pytD1 ARG 843 HG3 0.12 0.04 0.03 -0.04 1.67 1.82 1pytD1 ARG 843 HD2 0.10 0.01 -0.02 -0.04 3.22 3.27 1pytD1 ARG 843 HD3 0.13 -0.10 -0.10 -0.04 3.22 3.11 1pytD1 LEU 844 H 0.29 -0.22 0.15 -0.55 8.37 8.04 1pytD1 LEU 844 HA 0.10 0.07 0.69 -0.75 4.35 4.45 1pytD1 LEU 844 HB2 0.06 0.36 0.01 -0.04 1.64 2.02 1pytD1 LEU 844 HB3 0.02 -0.13 0.14 -0.04 1.64 1.62 1pytD1 LEU 844 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 1pytD1 LEU 844 HD13 -0.05 -0.03 -0.25 -0.04 0.93 0.57 1pytD1 LEU 844 HD23 0.02 -0.04 -0.22 -0.04 0.89 0.61 1pytD1 TYR 846 H 0.55 0.22 0.14 -0.55 8.29 8.65 1pytD1 TYR 846 HA 0.04 0.25 0.81 -0.75 4.56 4.90 1pytD1 TYR 846 HB2 0.04 0.10 0.17 -0.04 3.06 3.33 1pytD1 TYR 846 HB3 0.05 -0.07 0.06 -0.04 2.98 2.97 1pytD1 TYR 846 HD2 0.05 -0.12 0.01 -0.04 7.15 7.06 1pytD1 TYR 846 HE2 0.05 0.12 -0.08 -0.04 6.85 6.90 1pytD1 THR 847 H 0.29 -0.14 -0.18 -0.55 8.28 7.69 1pytD1 THR 847 HA 0.08 0.01 0.37 -0.75 4.39 4.10 1pytD1 THR 847 HB 0.07 0.03 -0.15 -0.04 4.32 4.23 1pytD1 THR 847 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 1pytD1 ASN 848 H -0.15 0.62 0.48 -0.55 8.53 8.93 1pytD1 ASN 848 HA -0.11 0.02 0.47 -0.75 4.76 4.39 1pytD1 ASN 848 HB2 -0.12 0.08 0.26 -0.04 2.88 3.06 1pytD1 ASN 848 HB3 -0.10 -0.02 0.16 -0.04 2.79 2.79 1pytD1 ASN 848 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1pytD1 ASN 848 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.65 1pytD1 GLY 849 H -0.13 0.63 0.41 -0.55 8.43 8.78 1pytD1 GLY 849 HA2 -0.09 0.05 0.48 -0.51 4.01 3.94 1pytD1 GLY 849 HA3 -0.19 0.04 0.18 -0.51 4.01 3.53 1pytD1 PRO 850 HA 0.02 -0.03 0.43 -0.51 4.44 4.35 1pytD1 PRO 850 HB2 0.04 0.05 0.14 -0.04 2.28 2.47 1pytD1 PRO 850 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1pytD1 PRO 850 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1pytD1 PRO 850 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1pytD1 PRO 850 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1pytD1 PRO 850 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 1pytD1 ILE 851 H 0.03 0.17 0.45 -0.55 8.25 8.35 1pytD1 ILE 851 HA 0.09 0.09 0.47 -0.75 4.18 4.08 1pytD1 ILE 851 HB 0.05 -0.12 0.08 -0.04 1.89 1.87 1pytD1 ILE 851 HG12 0.06 0.07 0.15 -0.04 1.49 1.73 1pytD1 ILE 851 HG13 0.03 -0.02 0.16 -0.04 1.21 1.35 1pytD1 ILE 851 HG23 0.08 -0.04 -0.06 -0.04 0.93 0.87 1pytD1 ILE 851 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1pytD1 ALA 852 H 0.09 -0.16 0.16 -0.55 8.40 7.95 1pytD1 ALA 852 HA 0.10 0.02 0.35 -0.75 4.34 4.06 1pytD1 ALA 852 HB3 0.14 0.16 0.17 -0.04 1.41 1.84 1pytD1 ALA 853 H 0.09 0.09 0.18 -0.55 8.40 8.22 1pytD1 ALA 853 HA 0.12 0.01 0.42 -0.75 4.34 4.14 1pytD1 ALA 853 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 1pytD1 GLU 854 H 0.11 -0.01 -0.53 -0.55 8.60 7.63 1pytD1 GLU 854 HA 0.10 0.12 0.82 -0.75 4.29 4.58 1pytD1 GLU 854 HB2 0.04 -0.11 0.06 -0.04 2.09 2.04 1pytD1 GLU 854 HB3 0.00 0.13 -0.10 -0.04 1.99 1.97 1pytD1 GLU 854 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1pytD1 GLU 854 HG3 0.03 -0.09 -0.03 -0.04 2.34 2.21 1pytD1 LEU 855 H -0.02 0.47 0.28 -0.55 8.37 8.55 1pytD1 LEU 855 HA -1.15 -0.02 0.32 -0.75 4.35 2.74 1pytD1 LEU 855 HB2 -0.68 -0.05 0.12 -0.04 1.64 0.98 1pytD1 LEU 855 HB3 -0.26 -0.11 0.15 -0.04 1.64 1.39 1pytD1 LEU 855 HG -0.34 0.13 -0.27 -0.04 1.64 1.11 1pytD1 LEU 855 HD13 -1.25 -0.00 -0.01 -0.04 0.93 -0.37 1pytD1 LEU 855 HD23 -0.28 -0.03 -0.00 -0.04 0.89 0.53 1pytD1 GLN 856 H -0.37 0.41 0.38 -0.55 8.47 8.34 1pytD1 GLN 856 HA -0.09 0.31 0.91 -0.75 4.36 4.74 1pytD1 GLN 856 HB2 -0.08 0.13 0.23 -0.04 2.15 2.39 1pytD1 GLN 856 HB3 -0.04 -0.09 0.20 -0.04 2.02 2.05 1pytD1 GLN 856 HG2 -0.02 0.12 0.10 -0.04 2.40 2.56 1pytD1 GLN 856 HG3 0.02 -0.09 0.03 -0.04 2.39 2.31 1pytD1 GLN 856 HE21 0.02 -0.05 -0.11 -0.04 6.97 6.79 1pytD1 GLN 856 HE22 0.02 -0.16 0.02 -0.04 7.69 7.53 1pytD1 GLN 857 H -0.02 0.51 0.15 -0.55 8.47 8.56 1pytD1 GLN 857 HA -0.11 0.03 0.31 -0.75 4.36 3.84 1pytD1 GLN 857 HB2 0.12 -0.13 -0.06 -0.04 2.15 2.04 1pytD1 GLN 857 HB3 0.05 0.14 0.00 -0.04 2.02 2.18 1pytD1 GLN 857 HG2 0.15 -0.01 -0.10 -0.04 2.40 2.39 1pytD1 GLN 857 HG3 0.06 0.15 -0.05 -0.04 2.39 2.51 1pytD1 GLN 857 HE21 -0.05 -0.13 -0.07 -0.04 6.97 6.67 1pytD1 GLN 857 HE22 0.24 0.01 -0.06 -0.04 7.69 7.84 1pytD1 GLY 858 H 0.07 0.33 0.09 -0.55 8.43 8.37 1pytD1 GLY 858 HA2 0.17 0.10 0.64 -0.51 4.01 4.41 1pytD1 GLY 858 HA3 0.10 0.06 0.31 -0.51 4.01 3.97 1pytD1 LEU 859 H 0.24 0.15 0.15 -0.55 8.37 8.37 1pytD1 LEU 859 HA 0.16 0.21 1.04 -0.75 4.35 5.00 1pytD1 LEU 859 HB2 -0.25 0.14 0.08 -0.04 1.64 1.57 1pytD1 LEU 859 HB3 0.55 -0.05 -0.01 -0.04 1.64 2.09 1pytD1 LEU 859 HG 0.16 -0.02 0.02 -0.04 1.64 1.76 1pytD1 LEU 859 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.63 1pytD1 LEU 859 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.95 1pytD1 GLN 860 H -0.11 0.97 0.44 -0.55 8.47 9.22 1pytD1 GLN 860 HA 0.04 0.05 0.85 -0.75 4.36 4.55 1pytD1 GLN 860 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 1pytD1 GLN 860 HB3 -0.05 0.02 -0.12 -0.04 2.02 1.83 1pytD1 GLN 860 HG2 0.24 0.05 -0.17 -0.04 2.40 2.47 1pytD1 GLN 860 HG3 0.13 -0.11 -0.01 -0.04 2.39 2.35 1pytD1 GLN 860 HE21 0.08 0.08 0.12 -0.04 6.97 7.21 1pytD1 GLN 860 HE22 0.09 -0.22 0.35 -0.04 7.69 7.87 1pytD1 PRO 861 HA -0.02 0.35 0.68 -0.51 4.44 4.94 1pytD1 PRO 861 HB2 0.02 0.05 -0.03 -0.04 2.28 2.29 1pytD1 PRO 861 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1pytD1 PRO 861 HG2 0.07 0.06 -0.07 -0.04 2.03 2.05 1pytD1 PRO 861 HG3 0.06 0.04 -0.05 -0.04 2.03 2.05 1pytD1 PRO 861 HD2 0.07 -0.30 0.15 -0.04 3.68 3.55 1pytD1 PRO 861 HD3 0.04 0.23 0.10 -0.04 3.65 3.99 1pytD1 VAL 862 H 0.02 0.61 0.06 -0.55 8.24 8.38 1pytD1 VAL 862 HA -0.05 0.18 0.36 -0.75 4.13 3.87 1pytD1 VAL 862 HB 0.05 -0.08 0.02 -0.04 2.12 2.06 1pytD1 VAL 862 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1pytD1 VAL 862 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.93 1pytD1 VAL 863 H 0.00 0.40 -0.02 -0.55 8.24 8.07 1pytD1 VAL 863 HA -0.04 0.07 0.79 -0.75 4.13 4.20 1pytD1 VAL 863 HB 0.06 -0.10 -0.01 -0.04 2.12 2.03 1pytD1 VAL 863 HG13 -0.24 0.02 -0.06 -0.04 0.97 0.64 1pytD1 VAL 863 HG23 0.15 0.04 -0.10 -0.04 0.95 1.00 1pytD1 ASP 864 H -0.09 0.10 0.09 -0.55 8.40 7.95 1pytD1 ASP 864 HA -0.01 0.26 0.58 -0.75 4.63 4.70 1pytD1 ASP 864 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.84 1pytD1 ASP 864 HB3 -0.03 0.05 0.16 -0.04 2.70 2.85 1pytD1 TYR 865 H 0.11 0.27 0.22 -0.55 8.29 8.34 1pytD1 TYR 865 HA -0.03 0.11 0.42 -0.75 4.56 4.30 1pytD1 TYR 865 HB2 -0.03 0.17 0.17 -0.04 3.06 3.33 1pytD1 TYR 865 HB3 -0.04 -0.05 0.18 -0.04 2.98 3.04 1pytD1 TYR 865 HD2 -0.01 0.05 -0.20 -0.04 7.15 6.94 1pytD1 TYR 865 HE2 0.00 -0.05 -0.26 -0.04 6.85 6.50 1pytD1 ALA 866 H 0.10 0.09 -0.12 -0.55 8.40 7.93 1pytD1 ALA 866 HA -0.04 0.09 0.26 -0.75 4.34 3.89 1pytD1 ALA 866 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1pytD1 THR 867 H -0.19 0.02 -0.62 -0.55 8.28 6.94 1pytD1 THR 867 HA -0.43 0.07 0.37 -0.75 4.39 3.65 1pytD1 THR 867 HB -0.45 0.11 0.08 -0.04 4.32 4.02 1pytD1 THR 867 HG23 -1.20 0.01 -0.07 -0.04 1.22 -0.09 1pytD1 CYS 868 H -0.27 0.61 0.03 -0.55 8.50 8.32 1pytD1 CYS 868 HA 0.04 -0.00 0.37 -0.75 4.58 4.23 1pytD1 CYS 868 HB2 -0.04 0.06 0.03 -0.04 2.97 2.98 1pytD1 CYS 868 HB3 -0.04 0.04 0.03 -0.04 2.97 2.95 1pytD1 SER 869 H -0.36 0.58 -0.15 -0.55 8.46 7.99 1pytD1 SER 869 HA -0.05 0.27 0.10 -0.75 4.49 4.06 1pytD1 SER 869 HB2 -0.44 0.03 -0.11 -0.04 3.95 3.40 1pytD1 SER 869 HB3 -0.22 -0.04 -0.03 -0.04 3.93 3.59 1pytD1 GLN 870 H -0.12 0.42 -0.81 -0.55 8.47 7.41 1pytD1 GLN 870 HA 0.01 -0.03 0.40 -0.75 4.36 3.99 1pytD1 GLN 870 HB2 0.23 0.03 0.15 -0.04 2.15 2.52 1pytD1 GLN 870 HB3 0.18 -0.16 0.06 -0.04 2.02 2.07 1pytD1 GLN 870 HG2 -0.09 -0.08 0.09 -0.04 2.40 2.28 1pytD1 GLN 870 HG3 -0.31 0.29 0.25 -0.04 2.39 2.58 1pytD1 GLN 870 HE21 0.10 -0.03 0.01 -0.04 6.97 7.01 1pytD1 GLN 870 HE22 0.05 -0.03 0.03 -0.04 7.69 7.69 1pytD1 ARG 870 H 0.06 0.12 0.22 -0.55 8.46 8.30 1pytD1 ARG 870 HA 0.07 0.03 0.37 -0.75 4.34 4.06 1pytD1 ARG 870 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 1pytD1 ARG 870 HB3 0.05 -0.04 0.11 -0.04 1.80 1.88 1pytD1 ARG 870 HG2 0.03 0.06 -0.11 -0.04 1.67 1.60 1pytD1 ARG 870 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 1pytD1 ARG 870 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 1pytD1 ARG 870 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1pytD1 ASP 870 H 0.12 0.00 -0.31 -0.55 8.40 7.67 1pytD1 ASP 870 HA -0.03 0.21 0.78 -0.75 4.63 4.84 1pytD1 ASP 870 HB2 0.06 -0.05 0.05 -0.04 2.71 2.73 1pytD1 ASP 870 HB3 -0.08 0.04 0.17 -0.04 2.70 2.78 1pytD1 TRP 871 H 0.25 0.60 -0.39 -0.55 7.97 7.88 1pytD1 TRP 871 HA -0.24 0.29 0.85 -0.75 4.62 4.77 1pytD1 TRP 871 HB2 -0.03 0.16 0.31 -0.04 3.23 3.63 1pytD1 TRP 871 HB3 -0.02 -0.10 0.35 -0.04 3.23 3.41 1pytD1 TRP 871 HD1 -0.05 -0.16 -0.09 -0.04 7.22 6.87 1pytD1 TRP 871 HE1 -0.02 -0.06 -0.02 -0.04 10.20 10.07 1pytD1 TRP 871 HE3 -0.02 0.06 -0.06 -0.04 7.59 7.52 1pytD1 TRP 871 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1pytD1 TRP 871 HZ3 0.02 0.02 -0.03 -0.04 7.13 7.10 1pytD1 TRP 871 HH2 0.02 -0.02 0.02 -0.04 7.19 7.17 1pytD1 TRP 872 H 0.48 0.59 0.19 -0.55 7.97 8.68 1pytD1 TRP 872 HA 0.09 0.19 0.79 -0.75 4.62 4.93 1pytD1 TRP 872 HB2 0.13 -0.02 -0.02 -0.04 3.23 3.29 1pytD1 TRP 872 HB3 0.15 -0.11 0.11 -0.04 3.23 3.34 1pytD1 TRP 872 HD1 0.17 -0.09 -0.06 -0.04 7.22 7.19 1pytD1 TRP 872 HE1 0.05 0.46 -0.06 -0.04 10.20 10.61 1pytD1 TRP 872 HE3 0.13 -0.01 0.02 -0.04 7.59 7.69 1pytD1 TRP 872 HZ2 0.06 0.01 -0.11 -0.04 7.44 7.36 1pytD1 TRP 872 HZ3 0.10 -0.01 -0.04 -0.04 7.13 7.14 1pytD1 TRP 872 HH2 0.14 0.03 -0.48 -0.04 7.19 6.84 1pytD1 GLY 873 H 0.21 0.26 -0.50 -0.55 8.43 7.85 1pytD1 GLY 873 HA2 0.11 0.11 -0.03 -0.51 4.01 3.69 1pytD1 GLY 873 HA3 0.12 -0.09 0.27 -0.51 4.01 3.80 1pytD1 THR 874 H 0.08 0.06 0.15 -0.55 8.28 8.02 1pytD1 THR 874 HA 0.06 0.09 0.47 -0.75 4.39 4.25 1pytD1 THR 874 HB 0.04 0.04 -0.05 -0.04 4.32 4.31 1pytD1 THR 874 HG23 0.04 -0.01 0.05 -0.04 1.22 1.27 1pytD1 THR 875 H 0.10 0.02 -0.08 -0.55 8.28 7.77 1pytD1 THR 875 HA -0.00 -0.04 0.34 -0.75 4.39 3.93 1pytD1 THR 875 HB 0.22 0.28 0.09 -0.04 4.32 4.86 1pytD1 THR 875 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 1pytD1 VAL 876 H 0.13 0.31 -0.39 -0.55 8.24 7.73 1pytD1 VAL 876 HA 0.10 -0.01 0.39 -0.75 4.13 3.85 1pytD1 VAL 876 HB 0.06 0.14 -0.12 -0.04 2.12 2.16 1pytD1 VAL 876 HG13 0.09 -0.06 -0.09 -0.04 0.97 0.87 1pytD1 VAL 876 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 1pytD1 LYS 877 H 0.15 0.22 0.27 -0.55 8.42 8.50 1pytD1 LYS 877 HA 0.25 0.18 0.60 -0.75 4.32 4.60 1pytD1 LYS 877 HB2 0.08 -0.08 0.08 -0.04 1.87 1.91 1pytD1 LYS 877 HB3 0.06 -0.10 0.14 -0.04 1.79 1.85 1pytD1 LYS 877 HG2 0.08 0.35 -0.49 -0.04 1.46 1.36 1pytD1 LYS 877 HG3 0.06 -0.08 -0.03 -0.04 1.46 1.37 1pytD1 LYS 877 HD2 0.06 -0.15 0.09 -0.04 1.69 1.64 1pytD1 LYS 877 HD3 0.11 0.13 0.23 -0.04 1.68 2.10 1pytD1 LYS 877 HE2 0.05 0.22 0.02 -0.04 2.99 3.25 1pytD1 LYS 877 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 1pytD1 GLU 878 H -0.04 0.21 0.15 -0.55 8.60 8.37 1pytD1 GLU 878 HA -0.36 0.09 0.44 -0.75 4.29 3.71 1pytD1 GLU 878 HB2 -0.24 0.00 0.13 -0.04 2.09 1.94 1pytD1 GLU 878 HB3 -0.32 0.04 0.15 -0.04 1.99 1.83 1pytD1 GLU 878 HG2 -1.47 -0.02 0.08 -0.04 2.34 0.89 1pytD1 GLU 878 HG3 -1.02 0.00 0.08 -0.04 2.34 1.36 1pytD1 THR 879 H 0.01 -0.01 -0.69 -0.55 8.28 7.04 1pytD1 THR 879 HA -0.08 0.15 0.69 -0.75 4.39 4.40 1pytD1 THR 879 HB 0.09 -0.07 0.10 -0.04 4.32 4.40 1pytD1 THR 879 HG23 -0.24 0.00 0.04 -0.04 1.22 0.98 1pytD1 MET 880 H 0.07 0.58 -0.04 -0.55 8.47 8.54 1pytD1 MET 880 HA 0.06 0.06 1.17 -0.75 4.52 5.05 1pytD1 MET 880 HB2 0.07 -0.01 0.20 -0.04 2.15 2.38 1pytD1 MET 880 HB3 -0.01 0.09 0.09 -0.04 2.03 2.16 1pytD1 MET 880 HG2 0.02 0.07 0.04 -0.04 2.63 2.72 1pytD1 MET 880 HG3 0.08 -0.16 -0.18 -0.04 2.56 2.26 1pytD1 MET 880 HE3 0.12 0.00 0.06 -0.04 2.10 2.24 1pytD1 VAL 881 H 0.06 0.48 0.16 -0.55 8.24 8.39 1pytD1 VAL 881 HA 0.02 0.16 0.88 -0.75 4.13 4.43 1pytD1 VAL 881 HB -0.04 -0.10 -0.09 -0.04 2.12 1.85 1pytD1 VAL 881 HG13 -0.14 0.08 -0.08 -0.04 0.97 0.79 1pytD1 VAL 881 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 1pytD1 CYS 882 H 0.03 0.20 0.17 -0.55 8.50 8.35 1pytD1 CYS 882 HA 0.16 0.29 0.90 -0.75 4.58 5.17 1pytD1 CYS 882 HB2 0.08 0.06 0.06 -0.04 2.97 3.13 1pytD1 CYS 882 HB3 0.22 0.01 0.09 -0.04 2.97 3.26 1pytD1 ALA 883 H 0.24 0.45 0.26 -0.55 8.40 8.81 1pytD1 ALA 883 HA 0.05 0.25 0.20 -0.75 4.34 4.09 1pytD1 ALA 883 HB3 -0.13 0.01 -0.21 -0.04 1.41 1.03 1pytD1 GLY 884 H 0.09 0.09 0.06 -0.55 8.43 8.11 1pytD1 GLY 884 HA2 0.12 0.03 0.46 -0.51 4.01 4.11 1pytD1 GLY 884 HA3 0.16 0.06 0.81 -0.51 4.01 4.54 1pytD1 GLY 885 H 0.09 0.21 0.18 -0.55 8.43 8.36 1pytD1 GLY 885 HA2 0.13 0.20 1.08 -0.51 4.01 4.90 1pytD1 GLY 885 HA3 0.09 0.09 0.30 -0.51 4.01 3.97 1pytD1 ASP 886 H 0.10 0.17 0.07 -0.55 8.40 8.20 1pytD1 ASP 886 HA 0.07 -0.01 0.21 -0.75 4.63 4.15 1pytD1 ASP 886 HB2 0.06 0.09 -0.12 -0.04 2.71 2.70 1pytD1 ASP 886 HB3 0.03 0.03 0.18 -0.04 2.70 2.91 1pytD1 GLY 887 H 0.06 -0.10 -1.10 -0.55 8.43 6.74 1pytD1 GLY 887 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 1pytD1 GLY 887 HA3 0.04 -0.03 0.31 -0.51 4.01 3.82 1pytD1 VAL 888 H 0.04 -0.11 -0.10 -0.55 8.24 7.52 1pytD1 VAL 888 HA 0.03 0.08 0.41 -0.75 4.13 3.89 1pytD1 VAL 888 HB 0.03 0.28 0.36 -0.04 2.12 2.75 1pytD1 VAL 888 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.88 1pytD1 VAL 888 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1pytD1 ILE 888 H 0.03 0.23 0.10 -0.55 8.25 8.06 1pytD1 ILE 888 HA 0.04 0.04 0.35 -0.75 4.18 3.86 1pytD1 ILE 888 HB 0.04 0.30 0.25 -0.04 1.89 2.44 1pytD1 ILE 888 HG12 0.03 -0.09 -0.39 -0.04 1.49 1.00 1pytD1 ILE 888 HG13 0.03 0.04 -0.09 -0.04 1.21 1.15 1pytD1 ILE 888 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.89 1pytD1 ILE 888 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 1pytD1 SER 889 H 0.04 -0.05 -1.07 -0.55 8.46 6.84 1pytD1 SER 889 HA 0.03 -0.04 0.26 -0.75 4.49 3.99 1pytD1 SER 889 HB2 0.05 0.07 0.08 -0.04 3.95 4.12 1pytD1 SER 889 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 1pytD1 ALA 890 H 0.06 0.20 0.23 -0.55 8.40 8.35 1pytD1 ALA 890 HA 0.16 -0.01 0.34 -0.75 4.34 4.07 1pytD1 ALA 890 HB3 0.09 0.07 -0.01 -0.04 1.41 1.51 1pytD1 CYS 891 H -1.10 0.06 0.01 -0.55 8.50 6.93 1pytD1 CYS 891 HA -0.22 -0.03 0.35 -0.75 4.58 3.94 1pytD1 CYS 891 HB2 -1.39 -0.09 0.13 -0.04 2.97 1.58 1pytD1 CYS 891 HB3 -0.43 0.17 0.08 -0.04 2.97 2.75 1pytD1 ASN 892 H -0.06 0.10 0.21 -0.55 8.53 8.24 1pytD1 ASN 892 HA 0.01 0.14 0.58 -0.75 4.76 4.73 1pytD1 ASN 892 HB2 -0.04 -0.02 -0.06 -0.04 2.88 2.73 1pytD1 ASN 892 HB3 -0.00 0.10 0.02 -0.04 2.79 2.87 1pytD1 ASN 892 HD21 0.02 -0.10 0.08 -0.04 7.03 6.98 1pytD1 ASN 892 HD22 -0.04 -0.10 -0.16 -0.04 7.74 7.40 1pytD1 GLY 893 H -0.02 -0.05 -0.09 -0.55 8.43 7.72 1pytD1 GLY 893 HA2 0.00 0.21 0.74 -0.51 4.01 4.46 1pytD1 GLY 893 HA3 0.00 0.01 0.19 -0.51 4.01 3.70 1pytD1 ASP 894 H 0.11 0.06 0.12 -0.55 8.40 8.14 1pytD1 ASP 894 HA 0.11 0.38 0.47 -0.75 4.63 4.83 1pytD1 ASP 894 HB2 0.18 -0.09 -0.07 -0.04 2.71 2.70 1pytD1 ASP 894 HB3 0.14 0.22 0.11 -0.04 2.70 3.13 1pytD1 SER 895 H 0.08 0.34 0.21 -0.55 8.46 8.54 1pytD1 SER 895 HA 0.09 0.02 0.31 -0.75 4.49 4.16 1pytD1 SER 895 HB2 0.13 0.01 0.10 -0.04 3.95 4.15 1pytD1 SER 895 HB3 0.58 0.01 0.05 -0.04 3.93 4.53 1pytD1 GLY 896 H -0.02 0.67 0.33 -0.55 8.43 8.86 1pytD1 GLY 896 HA2 -0.09 -0.01 0.41 -0.51 4.01 3.81 1pytD1 GLY 896 HA3 -0.05 -0.06 0.36 -0.51 4.01 3.75 1pytD1 GLY 897 H 0.01 0.37 -0.26 -0.55 8.43 8.01 1pytD1 GLY 897 HA2 0.08 0.03 0.50 -0.51 4.01 4.12 1pytD1 GLY 897 HA3 0.05 0.08 0.29 -0.51 4.01 3.93 1pytD1 PRO 898 HA 0.09 0.34 0.79 -0.51 4.44 5.16 1pytD1 PRO 898 HB2 0.11 -0.01 -0.05 -0.04 2.28 2.29 1pytD1 PRO 898 HB3 0.13 0.05 -0.01 -0.04 2.02 2.16 1pytD1 PRO 898 HG2 -0.05 -0.07 0.15 -0.04 2.03 2.02 1pytD1 PRO 898 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 1pytD1 PRO 898 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 1pytD1 PRO 898 HD3 0.08 0.20 0.19 -0.04 3.65 4.07 1pytD1 LEU 899 H 0.08 0.54 0.21 -0.55 8.37 8.65 1pytD1 LEU 899 HA 0.01 0.18 0.71 -0.75 4.35 4.49 1pytD1 LEU 899 HB2 -0.20 0.01 -0.17 -0.04 1.64 1.23 1pytD1 LEU 899 HB3 -0.10 -0.23 0.16 -0.04 1.64 1.44 1pytD1 LEU 899 HG -0.18 0.01 -0.27 -0.04 1.64 1.17 1pytD1 LEU 899 HD13 -0.27 0.02 -0.22 -0.04 0.93 0.42 1pytD1 LEU 899 HD23 -0.80 0.01 -0.25 -0.04 0.89 -0.20 1pytD1 ASN 900 H -0.01 0.67 0.18 -0.55 8.53 8.83 1pytD1 ASN 900 HA 0.19 0.22 0.85 -0.75 4.76 5.26 1pytD1 ASN 900 HB2 -0.02 -0.03 0.22 -0.04 2.88 3.01 1pytD1 ASN 900 HB3 0.36 0.03 0.08 -0.04 2.79 3.22 1pytD1 ASN 900 HD21 -0.22 -0.05 0.04 -0.04 7.03 6.76 1pytD1 ASN 900 HD22 -0.23 0.56 0.30 -0.04 7.74 8.32 1pytD1 CYS 901 H 0.43 0.52 0.42 -0.55 8.50 9.32 1pytD1 CYS 901 HA 0.49 0.11 0.69 -0.75 4.58 5.12 1pytD1 CYS 901 HB2 0.00 -0.04 0.04 -0.04 2.97 2.93 1pytD1 CYS 901 HB3 0.13 0.09 0.16 -0.04 2.97 3.31 1pytD1 GLN 902 H -0.01 0.17 0.22 -0.55 8.47 8.30 1pytD1 GLN 902 HA -0.48 0.32 0.82 -0.75 4.36 4.27 1pytD1 GLN 902 HB2 -0.34 -0.07 0.15 -0.04 2.15 1.85 1pytD1 GLN 902 HB3 -0.38 -0.11 -0.00 -0.04 2.02 1.49 1pytD1 GLN 902 HG2 -1.94 0.22 0.02 -0.04 2.40 0.66 1pytD1 GLN 902 HG3 -2.42 -0.10 0.00 -0.04 2.39 -0.16 1pytD1 GLN 902 HE21 -0.16 -0.08 0.02 -0.04 6.97 6.70 1pytD1 GLN 902 HE22 -0.46 0.23 0.04 -0.04 7.69 7.46 1pytD1 ALA 903 H -0.16 0.86 -0.19 -0.55 8.40 8.36 1pytD1 ALA 903 HA -0.05 0.09 0.79 -0.75 4.34 4.42 1pytD1 ALA 903 HB3 -0.06 -0.00 -0.09 -0.04 1.41 1.21 1pytD1 ASP 904 H -0.05 0.14 -0.08 -0.55 8.40 7.86 1pytD1 ASP 904 HA -0.04 -0.00 0.34 -0.75 4.63 4.17 1pytD1 ASP 904 HB2 -0.03 0.15 0.21 -0.04 2.71 2.99 1pytD1 ASP 904 HB3 -0.03 -0.01 0.12 -0.04 2.70 2.74 1pytD1 GLY 905 H -0.12 0.05 -0.13 -0.55 8.43 7.68 1pytD1 GLY 905 HA2 -0.10 -0.01 0.26 -0.51 4.01 3.66 1pytD1 GLY 905 HA3 -0.06 0.16 0.65 -0.51 4.01 4.25 1pytD1 GLN 906 H -0.04 0.21 0.09 -0.55 8.47 8.19 1pytD1 GLN 906 HA 0.08 0.15 0.35 -0.75 4.36 4.18 1pytD1 GLN 906 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.08 1pytD1 GLN 906 HB3 0.03 0.04 -0.01 -0.04 2.02 2.04 1pytD1 GLN 906 HG2 0.08 0.09 -0.29 -0.04 2.40 2.24 1pytD1 GLN 906 HG3 0.03 -0.07 0.02 -0.04 2.39 2.32 1pytD1 GLN 906 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1pytD1 GLN 906 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.62 1pytD1 TRP 907 H 0.33 0.54 0.36 -0.55 7.97 8.65 1pytD1 TRP 907 HA 0.05 0.30 1.24 -0.75 4.62 5.46 1pytD1 TRP 907 HB2 -0.16 -0.06 0.14 -0.04 3.23 3.11 1pytD1 TRP 907 HB3 0.13 -0.06 0.08 -0.04 3.23 3.34 1pytD1 TRP 907 HD1 0.26 0.16 0.13 -0.04 7.22 7.73 1pytD1 TRP 907 HE1 0.13 0.02 0.02 -0.04 10.20 10.33 1pytD1 TRP 907 HE3 0.41 -0.08 -0.34 -0.04 7.59 7.53 1pytD1 TRP 907 HZ2 0.03 0.06 0.01 -0.04 7.44 7.50 1pytD1 TRP 907 HZ3 0.83 -0.01 -0.16 -0.04 7.13 7.74 1pytD1 TRP 907 HH2 0.57 -0.00 -0.03 -0.04 7.19 7.68 1pytD1 ASP 908 H 0.15 0.76 0.42 -0.55 8.40 9.18 1pytD1 ASP 908 HA -0.07 0.29 0.91 -0.75 4.63 5.01 1pytD1 ASP 908 HB2 -0.02 -0.05 -0.06 -0.04 2.71 2.53 1pytD1 ASP 908 HB3 -0.04 -0.00 -0.22 -0.04 2.70 2.40 1pytD1 VAL 909 H -0.08 0.73 0.28 -0.55 8.24 8.62 1pytD1 VAL 909 HA -0.01 0.10 0.66 -0.75 4.13 4.13 1pytD1 VAL 909 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 1pytD1 VAL 909 HG13 0.02 0.00 -0.01 -0.04 0.97 0.95 1pytD1 VAL 909 HG23 -0.12 0.07 -0.08 -0.04 0.95 0.78 1pytD1 ARG 910 H -0.00 0.75 0.33 -0.55 8.46 8.99 1pytD1 ARG 910 HA -0.03 0.08 0.86 -0.75 4.34 4.49 1pytD1 ARG 910 HB2 -0.06 0.13 0.03 -0.04 1.90 1.96 1pytD1 ARG 910 HB3 -0.10 -0.03 -0.09 -0.04 1.80 1.54 1pytD1 ARG 910 HG2 -0.14 -0.01 -0.05 -0.04 1.67 1.43 1pytD1 ARG 910 HG3 -0.08 -0.07 0.05 -0.04 1.67 1.53 1pytD1 ARG 910 HD2 -0.05 -0.00 -0.40 -0.04 3.22 2.73 1pytD1 ARG 910 HD3 -0.11 0.04 -0.11 -0.04 3.22 3.00 1pytD1 GLY 911 H 0.00 0.19 0.17 -0.55 8.43 8.25 1pytD1 GLY 911 HA2 0.06 0.50 0.92 -0.51 4.01 4.97 1pytD1 GLY 911 HA3 0.04 -0.00 0.20 -0.51 4.01 3.74 1pytD1 ILE 912 H 0.13 0.22 0.30 -0.55 8.25 8.35 1pytD1 ILE 912 HA 0.06 0.39 0.63 -0.75 4.18 4.50 1pytD1 ILE 912 HB -0.05 -0.13 0.12 -0.04 1.89 1.80 1pytD1 ILE 912 HG12 0.00 0.10 -0.22 -0.04 1.49 1.32 1pytD1 ILE 912 HG13 0.01 -0.08 -0.34 -0.04 1.21 0.76 1pytD1 ILE 912 HG23 -0.11 0.07 -0.19 -0.04 0.93 0.66 1pytD1 ILE 912 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.64 1pytD1 VAL 913 H -0.01 0.51 0.07 -0.55 8.24 8.26 1pytD1 VAL 913 HA -0.59 0.08 0.54 -0.75 4.13 3.41 1pytD1 VAL 913 HB -0.09 -0.16 0.16 -0.04 2.12 1.99 1pytD1 VAL 913 HG13 -0.39 0.02 -0.24 -0.04 0.97 0.32 1pytD1 VAL 913 HG23 -0.10 0.08 -0.16 -0.04 0.95 0.73 1pytD1 SER 914 H -0.33 0.60 0.46 -0.55 8.46 8.65 1pytD1 SER 914 HA 0.01 0.09 1.04 -0.75 4.49 4.88 1pytD1 SER 914 HB2 -0.06 -0.07 -0.09 -0.04 3.95 3.69 1pytD1 SER 914 HB3 -0.15 0.06 -0.03 -0.04 3.93 3.77 1pytD1 PHE 915 H -0.40 0.42 0.32 -0.55 8.34 8.12 1pytD1 PHE 915 HA -0.05 0.11 0.60 -0.75 4.62 4.52 1pytD1 PHE 915 HB2 -0.10 -0.04 0.15 -0.04 3.15 3.12 1pytD1 PHE 915 HB3 -0.03 0.10 -0.21 -0.04 3.06 2.87 1pytD1 PHE 915 HD2 -0.33 0.01 -0.19 -0.04 7.28 6.73 1pytD1 PHE 915 HE2 -0.86 0.06 -0.05 -0.04 7.38 6.49 1pytD1 PHE 915 HZ -0.40 0.01 -0.15 -0.04 7.32 6.74 1pytD1 GLY 916 H 0.26 0.20 0.08 -0.55 8.43 8.42 1pytD1 GLY 916 HA2 0.45 0.27 0.65 -0.51 4.01 4.88 1pytD1 GLY 916 HA3 0.23 -0.09 0.29 -0.51 4.01 3.93 1pytD1 SER 917 H 0.24 0.07 -0.01 -0.55 8.46 8.22 1pytD1 SER 917 HA 0.30 0.33 0.82 -0.75 4.49 5.19 1pytD1 SER 917 HB2 0.06 0.03 0.08 -0.04 3.95 4.07 1pytD1 SER 917 HB3 0.08 0.12 -0.00 -0.04 3.93 4.08 1pytD1 GLY 917 H 0.14 0.07 -0.17 -0.55 8.43 7.92 1pytD1 GLY 917 HA2 0.09 0.08 0.31 -0.51 4.01 3.98 1pytD1 GLY 917 HA3 0.08 0.22 0.77 -0.51 4.01 4.56 1pytD1 LEU 918 H 0.07 0.32 -0.03 -0.55 8.37 8.18 1pytD1 LEU 918 HA 0.09 0.18 0.50 -0.75 4.35 4.36 1pytD1 LEU 918 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 1pytD1 LEU 918 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 1pytD1 LEU 918 HG 0.04 0.04 0.09 -0.04 1.64 1.77 1pytD1 LEU 918 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.82 1pytD1 LEU 918 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 1pytD1 SER 919 H 0.08 0.05 -0.35 -0.55 8.46 7.69 1pytD1 SER 919 HA 0.10 0.32 1.01 -0.75 4.49 5.17 1pytD1 SER 919 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 1pytD1 SER 919 HB3 0.04 0.07 -0.09 -0.04 3.93 3.90 1pytD1 CYS 920 H 0.11 0.25 -0.19 -0.55 8.50 8.12 1pytD1 CYS 920 HA 0.05 -0.05 0.39 -0.75 4.58 4.22 1pytD1 CYS 920 HB2 -0.07 0.04 0.03 -0.04 2.97 2.92 1pytD1 CYS 920 HB3 -0.13 -0.01 0.10 -0.04 2.97 2.89 1pytD1 ASN 921 H 0.06 0.13 0.20 -0.55 8.53 8.38 1pytD1 ASN 921 HA 0.06 0.05 0.26 -0.75 4.76 4.37 1pytD1 ASN 921 HB2 0.04 -0.05 -0.31 -0.04 2.88 2.52 1pytD1 ASN 921 HB3 0.04 0.10 0.18 -0.04 2.79 3.06 1pytD1 ASN 921 HD21 0.07 -0.13 -0.08 -0.04 7.03 6.84 1pytD1 ASN 921 HD22 0.06 0.10 -0.05 -0.04 7.74 7.80 1pytD1 THR 921 H -0.01 0.21 0.12 -0.55 8.28 8.05 1pytD1 THR 921 HA 0.01 0.05 0.51 -0.75 4.39 4.21 1pytD1 THR 921 HB -0.23 0.01 -0.02 -0.04 4.32 4.04 1pytD1 THR 921 HG23 -0.13 0.03 0.00 -0.04 1.22 1.08 1pytD1 PHE 922 H 0.18 0.12 0.08 -0.55 8.34 8.17 1pytD1 PHE 922 HA -0.17 -0.04 0.40 -0.75 4.62 4.05 1pytD1 PHE 922 HB2 -0.13 -0.01 0.11 -0.04 3.15 3.08 1pytD1 PHE 922 HB3 -0.11 0.03 0.13 -0.04 3.06 3.07 1pytD1 PHE 922 HD2 -0.17 -0.04 -0.00 -0.04 7.28 7.04 1pytD1 PHE 922 HE2 -0.13 -0.01 -0.02 -0.04 7.38 7.18 1pytD1 PHE 922 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.15 1pytD1 LYS 923 H -0.51 0.06 0.16 -0.55 8.42 7.57 1pytD1 LYS 923 HA -2.24 -0.04 0.32 -0.75 4.32 1.62 1pytD1 LYS 923 HB2 -1.24 -0.14 -0.30 -0.04 1.87 0.15 1pytD1 LYS 923 HB3 -1.19 0.20 0.16 -0.04 1.79 0.91 1pytD1 LYS 923 HG2 -1.19 0.38 0.13 -0.04 1.46 0.73 1pytD1 LYS 923 HG3 -3.38 -0.09 0.09 -0.04 1.46 -1.97 1pytD1 LYS 923 HD2 -0.35 -0.07 -0.03 -0.04 1.69 1.21 1pytD1 LYS 923 HD3 -0.45 -0.06 -0.04 -0.04 1.68 1.10 1pytD1 LYS 923 HE2 -0.12 -0.06 -0.01 -0.04 2.99 2.76 1pytD1 LYS 923 HE3 -0.40 0.23 0.05 -0.04 2.99 2.83 1pytD1 LYS 924 H -0.50 0.30 -0.53 -0.55 8.42 7.14 1pytD1 LYS 924 HA -1.38 0.17 0.59 -0.75 4.32 2.95 1pytD1 LYS 924 HB2 -0.42 -0.09 -0.04 -0.04 1.87 1.27 1pytD1 LYS 924 HB3 -0.64 -0.09 0.08 -0.04 1.79 1.10 1pytD1 LYS 924 HG2 -0.69 0.10 -0.35 -0.04 1.46 0.48 1pytD1 LYS 924 HG3 -0.53 -0.11 -0.06 -0.04 1.46 0.72 1pytD1 LYS 924 HD2 -1.92 -0.11 -0.02 -0.04 1.69 -0.40 1pytD1 LYS 924 HD3 -1.27 0.26 0.09 -0.04 1.68 0.72 1pytD1 LYS 924 HE2 -0.48 -0.00 -0.01 -0.04 2.99 2.45 1pytD1 LYS 924 HE3 -0.39 -0.14 -0.00 -0.04 2.99 2.41 1pytD1 PRO 925 HA 0.23 -0.02 0.52 -0.51 4.44 4.66 1pytD1 PRO 925 HB2 0.50 -0.07 -0.01 -0.04 2.28 2.65 1pytD1 PRO 925 HB3 0.33 0.33 0.18 -0.04 2.02 2.82 1pytD1 PRO 925 HG2 0.78 -0.02 -0.01 -0.04 2.03 2.75 1pytD1 PRO 925 HG3 0.48 0.01 0.02 -0.04 2.03 2.49 1pytD1 PRO 925 HD2 0.27 0.12 -0.01 -0.04 3.68 4.02 1pytD1 PRO 925 HD3 -0.23 0.07 -0.46 -0.04 3.65 3.00 1pytD1 THR 926 H 0.27 0.30 0.26 -0.55 8.28 8.56 1pytD1 THR 926 HA 0.08 0.13 0.65 -0.75 4.39 4.50 1pytD1 THR 926 HB 0.38 -0.05 -0.04 -0.04 4.32 4.56 1pytD1 THR 926 HG23 -0.51 0.02 -0.17 -0.04 1.22 0.51 1pytD1 VAL 927 H -0.42 0.67 0.41 -0.55 8.24 8.35 1pytD1 VAL 927 HA -0.11 0.18 0.93 -0.75 4.13 4.38 1pytD1 VAL 927 HB -1.84 -0.12 0.20 -0.04 2.12 0.31 1pytD1 VAL 927 HG13 -0.51 0.01 -0.02 -0.04 0.97 0.41 1pytD1 VAL 927 HG23 -1.26 0.04 -0.04 -0.04 0.95 -0.35 1pytD1 PHE 928 H 0.20 0.88 0.42 -0.55 8.34 9.29 1pytD1 PHE 928 HA -0.10 0.06 1.03 -0.75 4.62 4.86 1pytD1 PHE 928 HB2 -0.05 0.01 -0.09 -0.04 3.15 2.98 1pytD1 PHE 928 HB3 -0.05 -0.13 -0.02 -0.04 3.06 2.83 1pytD1 PHE 928 HD2 -0.05 0.06 -0.49 -0.04 7.28 6.76 1pytD1 PHE 928 HE2 -0.01 0.07 -0.31 -0.04 7.38 7.09 1pytD1 PHE 928 HZ -0.00 -0.04 -0.24 -0.04 7.32 7.00 1pytD1 THR 929 H 0.07 0.52 0.38 -0.55 8.28 8.71 1pytD1 THR 929 HA 0.05 0.14 0.88 -0.75 4.39 4.71 1pytD1 THR 929 HB -0.07 0.02 0.13 -0.04 4.32 4.35 1pytD1 THR 929 HG23 -0.16 -0.01 -0.30 -0.04 1.22 0.71 1pytD1 ARG 930 H 0.13 0.58 0.32 -0.55 8.46 8.94 1pytD1 ARG 930 HA 0.04 0.26 0.65 -0.75 4.34 4.53 1pytD1 ARG 930 HB2 0.05 0.44 -0.02 -0.04 1.90 2.32 1pytD1 ARG 930 HB3 -0.00 -0.28 0.14 -0.04 1.80 1.61 1pytD1 ARG 930 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 1pytD1 ARG 930 HG3 -0.01 0.15 -0.35 -0.04 1.67 1.42 1pytD1 ARG 930 HD2 -0.03 -0.16 -0.01 -0.04 3.22 2.97 1pytD1 ARG 930 HD3 -0.05 0.08 0.01 -0.04 3.22 3.22 1pytD1 VAL 931 H 0.05 0.54 0.14 -0.55 8.24 8.42 1pytD1 VAL 931 HA 0.13 0.00 0.13 -0.75 4.13 3.64 1pytD1 VAL 931 HB 0.02 0.14 0.08 -0.04 2.12 2.32 1pytD1 VAL 931 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1pytD1 VAL 931 HG23 0.03 0.02 -0.23 -0.04 0.95 0.72 1pytD1 SER 932 H 0.01 0.17 -0.32 -0.55 8.46 7.78 1pytD1 SER 932 HA 0.00 0.10 0.17 -0.75 4.49 4.01 1pytD1 SER 932 HB2 -0.04 -0.13 0.08 -0.04 3.95 3.82 1pytD1 SER 932 HB3 -0.03 0.03 0.06 -0.04 3.93 3.94 1pytD1 ALA 933 H -0.04 0.36 -0.21 -0.55 8.40 7.96 1pytD1 ALA 933 HA -0.17 0.04 0.49 -0.75 4.34 3.94 1pytD1 ALA 933 HB3 -0.32 0.05 0.14 -0.04 1.41 1.24 1pytD1 TYR 934 H 0.07 0.46 -0.71 -0.55 8.29 7.56 1pytD1 TYR 934 HA 0.04 0.12 0.88 -0.75 4.56 4.85 1pytD1 TYR 934 HB2 -0.01 0.13 0.01 -0.04 3.06 3.14 1pytD1 TYR 934 HB3 0.03 -0.13 0.12 -0.04 2.98 2.96 1pytD1 TYR 934 HD2 -0.25 0.09 -0.17 -0.04 7.15 6.78 1pytD1 TYR 934 HE2 -0.31 0.02 -0.04 -0.04 6.85 6.48 1pytD1 ILE 935 H 0.05 0.32 -0.10 -0.55 8.25 7.97 1pytD1 ILE 935 HA 0.09 0.16 0.50 -0.75 4.18 4.17 1pytD1 ILE 935 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1pytD1 ILE 935 HG12 0.02 0.11 0.11 -0.04 1.49 1.69 1pytD1 ILE 935 HG13 0.00 -0.07 -0.10 -0.04 1.21 1.00 1pytD1 ILE 935 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1pytD1 ILE 935 HD13 0.03 0.01 -0.18 -0.04 0.88 0.70 1pytD1 ASP 936 H 0.08 0.13 -0.07 -0.55 8.40 7.99 1pytD1 ASP 936 HA 0.04 0.16 0.49 -0.75 4.63 4.56 1pytD1 ASP 936 HB2 0.08 -0.02 0.09 -0.04 2.71 2.82 1pytD1 ASP 936 HB3 0.08 0.05 -0.07 -0.04 2.70 2.72 1pytD1 TRP 937 H 0.33 0.09 -0.22 -0.55 7.97 7.62 1pytD1 TRP 937 HA 0.06 0.07 0.33 -0.75 4.62 4.32 1pytD1 TRP 937 HB2 0.22 0.00 0.07 -0.04 3.23 3.48 1pytD1 TRP 937 HB3 0.18 0.10 0.06 -0.04 3.23 3.52 1pytD1 TRP 937 HD1 0.15 0.02 -0.01 -0.04 7.22 7.34 1pytD1 TRP 937 HE1 -0.00 -0.06 0.00 -0.04 10.20 10.10 1pytD1 TRP 937 HE3 0.04 0.09 -0.22 -0.04 7.59 7.46 1pytD1 TRP 937 HZ2 0.15 0.06 -0.58 -0.04 7.44 7.03 1pytD1 TRP 937 HZ3 -0.00 0.02 -0.23 -0.04 7.13 6.88 1pytD1 TRP 937 HH2 0.08 0.14 -0.14 -0.04 7.19 7.22 1pytD1 ILE 938 H 0.36 0.51 -0.22 -0.55 8.25 8.34 1pytD1 ILE 938 HA 0.03 -0.02 0.22 -0.75 4.18 3.66 1pytD1 ILE 938 HB 0.11 0.05 0.17 -0.04 1.89 2.18 1pytD1 ILE 938 HG12 0.28 -0.09 -0.01 -0.04 1.49 1.63 1pytD1 ILE 938 HG13 0.39 0.18 0.13 -0.04 1.21 1.86 1pytD1 ILE 938 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 1pytD1 ILE 938 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.85 1pytD1 ASN 939 H 0.01 0.44 -0.41 -0.55 8.53 8.02 1pytD1 ASN 939 HA -0.11 0.04 0.37 -0.75 4.76 4.31 1pytD1 ASN 939 HB2 -0.02 0.03 0.18 -0.04 2.88 3.03 1pytD1 ASN 939 HB3 -0.05 -0.05 0.05 -0.04 2.79 2.70 1pytD1 ASN 939 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 1pytD1 ASN 939 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.63 1pytD1 GLN 940 H -0.13 0.49 -0.21 -0.55 8.47 8.08 1pytD1 GLN 940 HA -0.14 0.05 0.52 -0.75 4.36 4.04 1pytD1 GLN 940 HB2 -0.08 0.02 0.06 -0.04 2.15 2.10 1pytD1 GLN 940 HB3 -0.27 0.01 0.18 -0.04 2.02 1.90 1pytD1 GLN 940 HG2 -0.17 0.01 -0.06 -0.04 2.40 2.13 1pytD1 GLN 940 HG3 -0.08 -0.03 -0.00 -0.04 2.39 2.24 1pytD1 GLN 940 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.89 1pytD1 GLN 940 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 1pytD1 LYS 941 H -0.54 0.64 0.02 -0.55 8.42 7.98 1pytD1 LYS 941 HA -0.63 0.04 0.45 -0.75 4.32 3.43 1pytD1 LYS 941 HB2 -0.84 0.06 -0.01 -0.04 1.87 1.05 1pytD1 LYS 941 HB3 -1.02 -0.04 0.04 -0.04 1.79 0.73 1pytD1 LYS 941 HG2 -1.42 0.10 0.02 -0.04 1.46 0.11 1pytD1 LYS 941 HG3 -1.78 -0.06 -0.07 -0.04 1.46 -0.49 1pytD1 LYS 941 HD2 -0.59 -0.02 -0.03 -0.04 1.69 1.01 1pytD1 LYS 941 HD3 -0.67 0.05 -0.08 -0.04 1.68 0.93 1pytD1 LYS 941 HE2 -0.23 0.01 -0.06 -0.04 2.99 2.68 1pytD1 LYS 941 HE3 -0.47 -0.01 -0.09 -0.04 2.99 2.38 1pytD1 LEU 942 H -0.32 0.46 -0.24 -0.55 8.37 7.72 1pytD1 LEU 942 HA -0.51 -0.00 0.39 -0.75 4.35 3.48 1pytD1 LEU 942 HB2 -0.22 0.09 0.13 -0.04 1.64 1.60 1pytD1 LEU 942 HB3 -0.25 -0.01 -0.07 -0.04 1.64 1.26 1pytD1 LEU 942 HG -0.27 -0.01 -0.03 -0.04 1.64 1.29 1pytD1 LEU 942 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.62 1pytD1 LEU 942 HD23 -0.81 -0.01 -0.04 -0.04 0.89 -0.01 1pytD1 GLN 943 H -0.21 0.24 -0.62 -0.55 8.47 7.33 1pytD1 GLN 943 HA -0.06 0.21 0.84 -0.75 4.36 4.59 1pytD1 GLN 943 HB2 -0.11 0.11 0.07 -0.04 2.15 2.18 1pytD1 GLN 943 HB3 -0.06 -0.08 0.16 -0.04 2.02 2.00 1pytD1 GLN 943 HG2 -0.06 0.00 -0.08 -0.04 2.40 2.22 1pytD1 GLN 943 HG3 -0.10 0.07 -0.11 -0.04 2.39 2.20 1pytD1 GLN 943 HE21 -0.04 -0.08 -0.00 -0.04 6.97 6.81 1pytD1 GLN 943 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 1pytD1 LEU 944 H -0.20 0.40 -0.35 -0.55 8.37 7.67 1pytD1 LEU 944 HA -0.05 0.14 0.37 -0.75 4.35 4.06 1pytD1 LEU 944 HB2 -0.54 0.11 0.10 -0.04 1.64 1.27 1pytD1 LEU 944 HB3 0.02 -0.05 0.05 -0.04 1.64 1.63 1pytD1 LEU 944 HG -0.40 0.08 0.06 -0.04 1.64 1.34 1pytD1 LEU 944 HD13 -0.60 -0.03 -0.01 -0.04 0.93 0.26 1pytD1 LEU 944 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.64