============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 3 1.040 51.693 45.209 -22.834 -99.200 -91.000 TRP6 3 1.020 51.796 47.555 -22.669 -99.200 -91.000 HIS 5 0.900 57.216 46.355 -14.566 -99.200 -91.000 PHE 30 1.000 46.264 39.470 -27.772 -99.200 -91.000 HIS 36 0.900 42.299 25.909 -23.584 -99.200 -91.000 PHE 47 1.000 47.423 12.138 -20.802 -99.200 -91.000 TYR 48 0.840 43.035 11.631 -30.502 -99.200 -91.000 PHE 66 1.000 41.542 12.478 -25.349 -99.200 -91.000 HIS 76 0.900 40.315 27.261 -27.665 -99.200 -91.000 TRP 79 1.040 40.220 34.313 -31.087 -99.200 -91.000 TRP6 79 1.020 39.825 34.159 -28.775 -99.200 -91.000 PHE 104 1.000 34.941 34.408 -27.466 -99.200 -91.000 PHE 119 1.000 37.584 17.902 -25.347 -99.200 -91.000 TYR 122 0.840 29.910 9.252 -23.097 -99.200 -91.000 PHE 140 1.000 43.860 3.208 -20.454 -99.200 -91.000 PHE 143 1.000 49.076 5.584 -22.768 -99.200 -91.000 HIS 150 0.900 56.155 14.699 -21.423 -99.200 -91.000 TYR 172 0.840 37.770 32.275 -24.155 -99.200 -91.000 HIS 182 0.900 41.096 48.572 -16.425 -99.200 -91.000 HIS 190 0.900 31.546 49.637 -22.989 -99.200 -91.000 TYR 206 0.840 24.791 24.823 -28.014 -99.200 -91.000 HIS 218 0.900 25.156 7.070 -18.271 -99.200 -91.000 TYR 223 0.840 17.556 8.292 -11.725 -99.200 -91.000 PHE 243 1.000 0.928 8.576 -15.410 -99.200 -91.000 HIS 255 0.900 15.686 20.162 -8.608 -99.200 -91.000 TRP 261 1.040 3.665 12.791 0.589 -99.200 -91.000 TRP6 261 1.020 2.949 11.015 -0.787 -99.200 -91.000 HIS 272 0.900 16.176 11.096 -6.266 -99.200 -91.000 HIS 295 0.900 3.555 5.878 -1.784 -99.200 -91.000 PHE 299 1.000 -2.344 11.626 -0.368 -99.200 -91.000 PHE 320 1.000 7.726 21.837 -2.355 -99.200 -91.000 PHE 321 1.000 0.992 22.398 2.354 -99.200 -91.000 TYR 334 0.840 0.260 14.036 -3.948 -99.200 -91.000 TRP 347 1.040 12.978 20.225 -4.632 -99.200 -91.000 TRP6 347 1.020 12.250 18.846 -6.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcgE1 GLN 714 HA 0.04 -0.01 0.18 -0.75 4.36 3.82 1xcgE1 GLN 714 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.06 1xcgE1 GLN 714 HB3 0.03 0.00 0.01 -0.04 2.02 2.02 1xcgE1 GLN 714 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1xcgE1 GLN 714 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1xcgE1 GLN 714 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1xcgE1 GLN 714 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1xcgE1 ASN 715 H 0.06 0.27 0.04 -0.55 8.53 8.36 1xcgE1 ASN 715 HA 0.11 0.12 0.86 -0.75 4.76 5.10 1xcgE1 ASN 715 HB2 0.11 0.09 -0.39 -0.04 2.88 2.65 1xcgE1 ASN 715 HB3 0.17 -0.05 -0.04 -0.04 2.79 2.83 1xcgE1 ASN 715 HD21 0.10 -0.02 0.01 -0.04 7.03 7.09 1xcgE1 ASN 715 HD22 0.10 0.19 0.08 -0.04 7.74 8.05 1xcgE1 TRP 716 H 0.25 0.21 0.15 -0.55 7.97 8.04 1xcgE1 TRP 716 HA -0.01 0.04 0.39 -0.75 4.62 4.28 1xcgE1 TRP 716 HB2 -0.04 0.09 0.13 -0.04 3.23 3.37 1xcgE1 TRP 716 HB3 -0.06 -0.04 0.08 -0.04 3.23 3.18 1xcgE1 TRP 716 HD1 -0.03 0.03 0.06 -0.04 7.22 7.23 1xcgE1 TRP 716 HE1 -0.03 0.31 0.00 -0.04 10.20 10.44 1xcgE1 TRP 716 HE3 -0.08 -0.03 -0.17 -0.04 7.59 7.27 1xcgE1 TRP 716 HZ2 -0.03 0.05 -0.34 -0.04 7.44 7.08 1xcgE1 TRP 716 HZ3 -0.07 0.01 -0.09 -0.04 7.13 6.95 1xcgE1 TRP 716 HH2 -0.04 0.01 -0.16 -0.04 7.19 6.96 1xcgE1 GLN 717 H 0.21 0.10 -0.05 -0.55 8.47 8.18 1xcgE1 GLN 717 HA -0.32 -0.00 0.18 -0.75 4.36 3.46 1xcgE1 GLN 717 HB2 -0.15 0.04 0.02 -0.04 2.15 2.03 1xcgE1 GLN 717 HB3 0.22 -0.03 0.04 -0.04 2.02 2.21 1xcgE1 GLN 717 HG2 -0.05 -0.11 -0.01 -0.04 2.40 2.19 1xcgE1 GLN 717 HG3 -0.68 0.08 -0.18 -0.04 2.39 1.57 1xcgE1 GLN 717 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1xcgE1 GLN 717 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 1xcgE1 HIS 718 H -0.05 0.02 -0.58 -0.55 8.41 7.25 1xcgE1 HIS 718 HA -0.08 0.20 0.89 -0.75 4.63 4.89 1xcgE1 HIS 718 HB2 -0.02 -0.03 -0.01 -0.04 3.26 3.16 1xcgE1 HIS 718 HB3 -0.03 0.02 0.11 -0.04 3.20 3.25 1xcgE1 HIS 718 HD2 -0.03 0.05 -0.02 -0.04 6.97 6.93 1xcgE1 HIS 718 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 1xcgE1 THR 719 H -0.17 0.24 -0.12 -0.55 8.28 7.68 1xcgE1 THR 719 HA -0.07 0.16 0.94 -0.75 4.39 4.66 1xcgE1 THR 719 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 1xcgE1 THR 719 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 1xcgE1 VAL 720 H -0.22 0.05 0.18 -0.55 8.24 7.70 1xcgE1 VAL 720 HA -0.18 0.03 0.37 -0.75 4.13 3.60 1xcgE1 VAL 720 HB -0.48 -0.09 0.19 -0.04 2.12 1.69 1xcgE1 VAL 720 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 1xcgE1 VAL 720 HG23 0.01 0.00 0.06 -0.04 0.95 0.99 1xcgE1 GLY 721 H -1.68 0.23 0.02 -0.55 8.43 6.45 1xcgE1 GLY 721 HA2 -0.76 -0.04 0.69 -0.51 4.01 3.39 1xcgE1 GLY 721 HA3 -1.95 -0.06 0.15 -0.51 4.01 1.64 1xcgE1 LYS 722 H -0.28 -0.28 0.04 -0.55 8.42 7.34 1xcgE1 LYS 722 HA -0.17 0.29 0.53 -0.75 4.32 4.21 1xcgE1 LYS 722 HB2 -0.18 0.32 -0.46 -0.04 1.87 1.51 1xcgE1 LYS 722 HB3 -0.11 -0.17 0.05 -0.04 1.79 1.51 1xcgE1 LYS 722 HG2 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1xcgE1 LYS 722 HG3 -0.09 0.21 -0.09 -0.04 1.46 1.45 1xcgE1 LYS 722 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.56 1xcgE1 LYS 722 HD3 -0.05 -0.09 -0.05 -0.04 1.68 1.45 1xcgE1 LYS 722 HE2 -0.03 -0.07 -0.00 -0.04 2.99 2.84 1xcgE1 LYS 722 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1xcgE1 ASP 723 H -0.10 0.23 0.18 -0.55 8.40 8.15 1xcgE1 ASP 723 HA -0.04 0.18 0.61 -0.75 4.63 4.62 1xcgE1 ASP 723 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1xcgE1 ASP 723 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 1xcgE1 VAL 724 H -0.10 -0.12 -0.07 -0.55 8.24 7.40 1xcgE1 VAL 724 HA -0.00 0.19 0.31 -0.75 4.13 3.88 1xcgE1 VAL 724 HB 0.07 0.06 -0.02 -0.04 2.12 2.18 1xcgE1 VAL 724 HG13 0.01 0.02 -0.01 -0.04 0.97 0.96 1xcgE1 VAL 724 HG23 -0.10 -0.01 0.09 -0.04 0.95 0.88 1xcgE1 VAL 725 H -0.07 0.14 -0.26 -0.55 8.24 7.50 1xcgE1 VAL 725 HA 0.14 0.06 0.30 -0.75 4.13 3.88 1xcgE1 VAL 725 HB -0.08 -0.04 -0.02 -0.04 2.12 1.94 1xcgE1 VAL 725 HG13 -0.06 0.06 -0.13 -0.04 0.97 0.81 1xcgE1 VAL 725 HG23 0.09 -0.00 -0.01 -0.04 0.95 0.98 1xcgE1 ALA 726 H 0.00 0.13 -0.45 -0.55 8.40 7.54 1xcgE1 ALA 726 HA 0.01 0.09 0.38 -0.75 4.34 4.06 1xcgE1 ALA 726 HB3 0.00 0.02 0.04 -0.04 1.41 1.44 1xcgE1 GLY 727 H 0.02 0.18 -0.17 -0.55 8.43 7.92 1xcgE1 GLY 727 HA2 0.02 0.10 0.57 -0.51 4.01 4.18 1xcgE1 GLY 727 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 1xcgE1 LEU 728 H 0.03 0.40 -0.70 -0.55 8.37 7.56 1xcgE1 LEU 728 HA 0.02 0.11 0.96 -0.75 4.35 4.69 1xcgE1 LEU 728 HB2 0.08 0.16 0.01 -0.04 1.64 1.85 1xcgE1 LEU 728 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.54 1xcgE1 LEU 728 HG 0.10 0.13 -0.23 -0.04 1.64 1.61 1xcgE1 LEU 728 HD13 0.20 -0.04 -0.15 -0.04 0.93 0.89 1xcgE1 LEU 728 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1xcgE1 THR 729 H 0.00 0.08 0.16 -0.55 8.28 7.98 1xcgE1 THR 729 HA 0.00 0.20 0.62 -0.75 4.39 4.46 1xcgE1 THR 729 HB -0.00 0.12 0.16 -0.04 4.32 4.56 1xcgE1 THR 729 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.15 1xcgE1 GLN 730 H -0.01 0.20 0.21 -0.55 8.47 8.33 1xcgE1 GLN 730 HA -0.02 0.15 0.50 -0.75 4.36 4.23 1xcgE1 GLN 730 HB2 -0.01 0.08 0.16 -0.04 2.15 2.35 1xcgE1 GLN 730 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.09 1xcgE1 GLN 730 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 1xcgE1 GLN 730 HG3 -0.03 -0.02 -0.11 -0.04 2.39 2.19 1xcgE1 GLN 730 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 1xcgE1 GLN 730 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 1xcgE1 ARG 731 H -0.02 0.06 -0.07 -0.55 8.46 7.88 1xcgE1 ARG 731 HA -0.06 0.13 0.50 -0.75 4.34 4.16 1xcgE1 ARG 731 HB2 0.00 -0.07 0.12 -0.04 1.90 1.92 1xcgE1 ARG 731 HB3 0.01 0.08 -0.06 -0.04 1.80 1.78 1xcgE1 ARG 731 HG2 0.10 0.01 0.08 -0.04 1.67 1.81 1xcgE1 ARG 731 HG3 0.04 0.00 0.03 -0.04 1.67 1.71 1xcgE1 ARG 731 HD2 0.08 0.09 -0.07 -0.04 3.22 3.27 1xcgE1 ARG 731 HD3 0.12 0.13 0.04 -0.04 3.22 3.47 1xcgE1 GLU 732 H -0.04 0.00 -0.25 -0.55 8.60 7.76 1xcgE1 GLU 732 HA -0.10 0.17 0.63 -0.75 4.29 4.24 1xcgE1 GLU 732 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.07 1xcgE1 GLU 732 HB3 -0.04 0.11 0.06 -0.04 1.99 2.08 1xcgE1 GLU 732 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1xcgE1 GLU 732 HG3 -0.10 0.02 -0.08 -0.04 2.34 2.13 1xcgE1 ILE 733 H -0.09 0.37 -0.26 -0.55 8.25 7.73 1xcgE1 ILE 733 HA -0.20 0.04 0.45 -0.75 4.18 3.71 1xcgE1 ILE 733 HB -0.05 0.09 0.19 -0.04 1.89 2.08 1xcgE1 ILE 733 HG12 0.16 -0.07 -0.01 -0.04 1.49 1.53 1xcgE1 ILE 733 HG13 0.02 0.09 -0.04 -0.04 1.21 1.24 1xcgE1 ILE 733 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1xcgE1 ILE 733 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1xcgE1 ASP 734 H -0.22 0.58 0.01 -0.55 8.40 8.22 1xcgE1 ASP 734 HA -0.24 -0.01 0.39 -0.75 4.63 4.01 1xcgE1 ASP 734 HB2 -0.93 0.11 0.15 -0.04 2.71 2.00 1xcgE1 ASP 734 HB3 -1.07 0.00 0.04 -0.04 2.70 1.63 1xcgE1 ARG 735 H -0.30 0.34 -0.39 -0.55 8.46 7.57 1xcgE1 ARG 735 HA -0.08 0.02 0.43 -0.75 4.34 3.96 1xcgE1 ARG 735 HB2 -0.07 0.26 0.27 -0.04 1.90 2.32 1xcgE1 ARG 735 HB3 -0.18 0.12 0.18 -0.04 1.80 1.88 1xcgE1 ARG 735 HG2 -0.11 -0.10 -0.05 -0.04 1.67 1.37 1xcgE1 ARG 735 HG3 0.00 0.03 -0.04 -0.04 1.67 1.62 1xcgE1 ARG 735 HD2 -0.01 0.14 0.06 -0.04 3.22 3.37 1xcgE1 ARG 735 HD3 -0.08 -0.03 0.05 -0.04 3.22 3.12 1xcgE1 GLN 736 H -0.42 0.57 -0.07 -0.55 8.47 7.99 1xcgE1 GLN 736 HA -0.63 0.02 0.51 -0.75 4.36 3.51 1xcgE1 GLN 736 HB2 -1.31 0.07 0.18 -0.04 2.15 1.04 1xcgE1 GLN 736 HB3 -2.71 -0.08 0.06 -0.04 2.02 -0.75 1xcgE1 GLN 736 HG2 -0.56 0.23 0.08 -0.04 2.40 2.11 1xcgE1 GLN 736 HG3 -1.18 -0.08 -0.00 -0.04 2.39 1.09 1xcgE1 GLN 736 HE21 -0.18 0.60 0.13 -0.04 6.97 7.48 1xcgE1 GLN 736 HE22 -0.23 -0.05 0.03 -0.04 7.69 7.40 1xcgE1 GLU 737 H -0.32 0.58 -0.21 -0.55 8.60 8.11 1xcgE1 GLU 737 HA -0.08 -0.09 0.55 -0.75 4.29 3.91 1xcgE1 GLU 737 HB2 -0.11 0.21 0.25 -0.04 2.09 2.40 1xcgE1 GLU 737 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1xcgE1 GLU 737 HG2 -0.03 0.16 0.01 -0.04 2.34 2.45 1xcgE1 GLU 737 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 1xcgE1 VAL 738 H -0.12 0.65 0.08 -0.55 8.24 8.30 1xcgE1 VAL 738 HA -0.04 -0.00 0.44 -0.75 4.13 3.77 1xcgE1 VAL 738 HB -0.02 0.09 0.06 -0.04 2.12 2.21 1xcgE1 VAL 738 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1xcgE1 VAL 738 HG23 0.06 0.06 0.02 -0.04 0.95 1.04 1xcgE1 ILE 739 H -0.23 0.55 -0.16 -0.55 8.25 7.86 1xcgE1 ILE 739 HA -0.25 -0.00 0.47 -0.75 4.18 3.64 1xcgE1 ILE 739 HB -0.40 0.12 0.17 -0.04 1.89 1.73 1xcgE1 ILE 739 HG12 -0.22 -0.08 0.01 -0.04 1.49 1.17 1xcgE1 ILE 739 HG13 -0.17 -0.02 0.02 -0.04 1.21 1.00 1xcgE1 ILE 739 HG23 -0.83 -0.01 -0.13 -0.04 0.93 -0.09 1xcgE1 ILE 739 HD13 -0.18 0.01 -0.05 -0.04 0.88 0.62 1xcgE1 ASN 740 H -0.31 0.58 -0.10 -0.55 8.53 8.15 1xcgE1 ASN 740 HA -0.15 0.00 0.51 -0.75 4.76 4.37 1xcgE1 ASN 740 HB2 -0.03 0.10 0.23 -0.04 2.88 3.13 1xcgE1 ASN 740 HB3 0.01 0.10 0.26 -0.04 2.79 3.12 1xcgE1 ASN 740 HD21 0.20 0.01 -0.00 -0.04 7.03 7.19 1xcgE1 ASN 740 HD22 0.22 0.04 0.08 -0.04 7.74 8.04 1xcgE1 GLU 741 H -0.05 0.64 -0.04 -0.55 8.60 8.60 1xcgE1 GLU 741 HA 0.04 -0.01 0.45 -0.75 4.29 4.02 1xcgE1 GLU 741 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1xcgE1 GLU 741 HB3 -0.00 0.12 0.13 -0.04 1.99 2.20 1xcgE1 GLU 741 HG2 0.03 -0.03 -0.13 -0.04 2.34 2.17 1xcgE1 GLU 741 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 1xcgE1 LEU 742 H -0.04 0.53 -0.16 -0.55 8.37 8.15 1xcgE1 LEU 742 HA 0.10 -0.01 0.43 -0.75 4.35 4.12 1xcgE1 LEU 742 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 1xcgE1 LEU 742 HB3 -0.06 0.19 0.22 -0.04 1.64 1.95 1xcgE1 LEU 742 HG 0.14 0.01 -0.24 -0.04 1.64 1.50 1xcgE1 LEU 742 HD13 0.34 -0.02 -0.03 -0.04 0.93 1.19 1xcgE1 LEU 742 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 1xcgE1 PHE 743 H 0.03 0.62 -0.05 -0.55 8.34 8.38 1xcgE1 PHE 743 HA -0.12 -0.03 0.33 -0.75 4.62 4.04 1xcgE1 PHE 743 HB2 -0.01 0.10 0.21 -0.04 3.15 3.40 1xcgE1 PHE 743 HB3 -0.04 -0.04 -0.01 -0.04 3.06 2.93 1xcgE1 PHE 743 HD2 -0.10 -0.05 -0.07 -0.04 7.28 7.03 1xcgE1 PHE 743 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.16 1xcgE1 PHE 743 HZ -0.09 -0.05 -0.03 -0.04 7.32 7.11 1xcgE1 VAL 744 H 0.13 0.76 -0.02 -0.55 8.24 8.57 1xcgE1 VAL 744 HA 0.08 -0.01 0.39 -0.75 4.13 3.84 1xcgE1 VAL 744 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1xcgE1 VAL 744 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1xcgE1 VAL 744 HG23 0.10 0.03 0.00 -0.04 0.95 1.04 1xcgE1 THR 745 H 0.08 0.80 -0.01 -0.55 8.28 8.59 1xcgE1 THR 745 HA 0.06 -0.00 0.52 -0.75 4.39 4.22 1xcgE1 THR 745 HB 0.04 -0.07 0.08 -0.04 4.32 4.33 1xcgE1 THR 745 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1xcgE1 GLU 746 H 0.10 0.55 -0.27 -0.55 8.60 8.44 1xcgE1 GLU 746 HA 0.19 0.01 0.62 -0.75 4.29 4.36 1xcgE1 GLU 746 HB2 0.07 0.11 0.11 -0.04 2.09 2.35 1xcgE1 GLU 746 HB3 -0.01 0.10 0.15 -0.04 1.99 2.19 1xcgE1 GLU 746 HG2 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1xcgE1 GLU 746 HG3 0.19 -0.04 -0.10 -0.04 2.34 2.34 1xcgE1 ALA 747 H 0.05 0.57 0.03 -0.55 8.40 8.49 1xcgE1 ALA 747 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 1xcgE1 ALA 747 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1xcgE1 SER 748 H 0.05 0.57 -0.13 -0.55 8.46 8.41 1xcgE1 SER 748 HA 0.03 -0.00 0.49 -0.75 4.49 4.25 1xcgE1 SER 748 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 1xcgE1 SER 748 HB3 0.05 0.06 0.16 -0.04 3.93 4.16 1xcgE1 HIS 749 H 0.13 0.62 -0.16 -0.55 8.41 8.45 1xcgE1 HIS 749 HA -0.03 0.01 0.59 -0.75 4.63 4.44 1xcgE1 HIS 749 HB2 -0.04 0.07 0.18 -0.04 3.26 3.43 1xcgE1 HIS 749 HB3 -0.04 0.12 0.22 -0.04 3.20 3.46 1xcgE1 HIS 749 HD2 -0.66 0.03 -0.08 -0.04 6.97 6.22 1xcgE1 HIS 749 HE1 -0.12 -0.11 -0.29 -0.04 7.75 7.19 1xcgE1 LEU 750 H 0.02 0.64 -0.11 -0.55 8.37 8.38 1xcgE1 LEU 750 HA -0.17 -0.05 0.44 -0.75 4.35 3.81 1xcgE1 LEU 750 HB2 0.04 0.17 0.15 -0.04 1.64 1.95 1xcgE1 LEU 750 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 1xcgE1 LEU 750 HG 0.10 -0.01 -0.14 -0.04 1.64 1.55 1xcgE1 LEU 750 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1xcgE1 LEU 750 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1xcgE1 ARG 751 H -0.03 0.41 -0.27 -0.55 8.46 8.02 1xcgE1 ARG 751 HA -0.02 -0.01 0.46 -0.75 4.34 4.01 1xcgE1 ARG 751 HB2 0.00 0.08 0.22 -0.04 1.90 2.16 1xcgE1 ARG 751 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 1xcgE1 ARG 751 HG2 0.00 -0.05 0.03 -0.04 1.67 1.62 1xcgE1 ARG 751 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1xcgE1 ARG 751 HD2 0.02 0.03 0.00 -0.04 3.22 3.22 1xcgE1 ARG 751 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 1xcgE1 THR 752 H -0.07 0.47 -0.14 -0.55 8.28 7.99 1xcgE1 THR 752 HA -0.01 0.05 0.50 -0.75 4.39 4.17 1xcgE1 THR 752 HB -0.14 0.17 0.24 -0.04 4.32 4.55 1xcgE1 THR 752 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1xcgE1 LEU 753 H -0.29 0.61 0.03 -0.55 8.37 8.18 1xcgE1 LEU 753 HA -0.10 -0.02 0.47 -0.75 4.35 3.94 1xcgE1 LEU 753 HB2 -0.18 0.13 0.13 -0.04 1.64 1.68 1xcgE1 LEU 753 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.42 1xcgE1 LEU 753 HG -0.80 0.20 -0.01 -0.04 1.64 0.99 1xcgE1 LEU 753 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1xcgE1 LEU 753 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.58 1xcgE1 ARG 754 H -0.07 0.61 -0.35 -0.55 8.46 8.11 1xcgE1 ARG 754 HA -0.02 -0.05 0.57 -0.75 4.34 4.09 1xcgE1 ARG 754 HB2 -0.02 0.17 0.14 -0.04 1.90 2.15 1xcgE1 ARG 754 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.74 1xcgE1 ARG 754 HG2 -0.02 -0.10 0.00 -0.04 1.67 1.51 1xcgE1 ARG 754 HG3 -0.03 0.24 0.04 -0.04 1.67 1.88 1xcgE1 ARG 754 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1xcgE1 ARG 754 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.12 1xcgE1 VAL 755 H -0.01 0.50 -0.11 -0.55 8.24 8.08 1xcgE1 VAL 755 HA -0.01 -0.02 0.63 -0.75 4.13 3.98 1xcgE1 VAL 755 HB 0.06 0.14 0.22 -0.04 2.12 2.50 1xcgE1 VAL 755 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.87 1xcgE1 VAL 755 HG23 0.01 0.10 0.04 -0.04 0.95 1.05 1xcgE1 LEU 756 H 0.06 0.62 -0.02 -0.55 8.37 8.48 1xcgE1 LEU 756 HA 0.29 -0.01 0.34 -0.75 4.35 4.21 1xcgE1 LEU 756 HB2 0.02 0.19 0.15 -0.04 1.64 1.95 1xcgE1 LEU 756 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 1xcgE1 LEU 756 HG 0.07 0.20 -0.03 -0.04 1.64 1.84 1xcgE1 LEU 756 HD13 0.24 -0.00 -0.02 -0.04 0.93 1.11 1xcgE1 LEU 756 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 1xcgE1 ASP 757 H -0.00 0.47 -0.25 -0.55 8.40 8.08 1xcgE1 ASP 757 HA 0.02 -0.05 0.51 -0.75 4.63 4.36 1xcgE1 ASP 757 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1xcgE1 ASP 757 HB3 0.00 0.07 0.20 -0.04 2.70 2.93 1xcgE1 LEU 758 H 0.00 0.71 0.04 -0.55 8.37 8.58 1xcgE1 LEU 758 HA -0.00 -0.02 0.26 -0.75 4.35 3.84 1xcgE1 LEU 758 HB2 -0.04 0.28 0.24 -0.04 1.64 2.08 1xcgE1 LEU 758 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 1xcgE1 LEU 758 HG -0.02 0.01 0.03 -0.04 1.64 1.61 1xcgE1 LEU 758 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1xcgE1 LEU 758 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1xcgE1 ILE 759 H -0.04 0.59 0.01 -0.55 8.25 8.26 1xcgE1 ILE 759 HA -0.23 0.07 0.46 -0.75 4.18 3.72 1xcgE1 ILE 759 HB -0.23 0.09 0.02 -0.04 1.89 1.73 1xcgE1 ILE 759 HG12 -0.19 0.02 0.15 -0.04 1.49 1.43 1xcgE1 ILE 759 HG13 -0.30 -0.03 -0.01 -0.04 1.21 0.82 1xcgE1 ILE 759 HG23 -0.71 -0.01 -0.02 -0.04 0.93 0.15 1xcgE1 ILE 759 HD13 -0.70 -0.01 -0.04 -0.04 0.88 0.08 1xcgE1 PHE 760 H 0.17 0.24 -0.27 -0.55 8.34 7.93 1xcgE1 PHE 760 HA 0.28 0.20 0.92 -0.75 4.62 5.26 1xcgE1 PHE 760 HB2 0.14 0.14 0.24 -0.04 3.15 3.63 1xcgE1 PHE 760 HB3 0.37 -0.04 0.02 -0.04 3.06 3.37 1xcgE1 PHE 760 HD2 0.13 0.04 -0.08 -0.04 7.28 7.33 1xcgE1 PHE 760 HE2 0.00 0.02 -0.09 -0.04 7.38 7.26 1xcgE1 PHE 760 HZ -0.00 0.05 -0.13 -0.04 7.32 7.19 1xcgE1 TYR 761 H 0.11 0.74 0.29 -0.55 8.29 8.88 1xcgE1 TYR 761 HA 0.07 -0.01 0.28 -0.75 4.56 4.15 1xcgE1 TYR 761 HB2 -1.43 -0.00 0.11 -0.04 3.06 1.69 1xcgE1 TYR 761 HB3 -0.37 0.07 0.25 -0.04 2.98 2.89 1xcgE1 TYR 761 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 1xcgE1 TYR 761 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 1xcgE1 GLN 762 H 0.02 0.75 0.12 -0.55 8.47 8.82 1xcgE1 GLN 762 HA -0.32 -0.01 0.45 -0.75 4.36 3.73 1xcgE1 GLN 762 HB2 -0.02 0.16 0.06 -0.04 2.15 2.31 1xcgE1 GLN 762 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 1xcgE1 GLN 762 HG2 0.09 0.06 -0.03 -0.04 2.40 2.48 1xcgE1 GLN 762 HG3 0.02 -0.01 -0.06 -0.04 2.39 2.29 1xcgE1 GLN 762 HE21 0.21 -0.01 -0.02 -0.04 6.97 7.11 1xcgE1 GLN 762 HE22 0.27 -0.02 -0.03 -0.04 7.69 7.86 1xcgE1 ARG 763 H 0.02 0.27 -0.43 -0.55 8.46 7.76 1xcgE1 ARG 763 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1xcgE1 ARG 763 HB2 0.21 0.20 -0.02 -0.04 1.90 2.25 1xcgE1 ARG 763 HB3 0.25 -0.04 -0.04 -0.04 1.80 1.93 1xcgE1 ARG 763 HG2 0.05 -0.09 0.01 -0.04 1.67 1.59 1xcgE1 ARG 763 HG3 0.03 0.18 0.00 -0.04 1.67 1.84 1xcgE1 ARG 763 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1xcgE1 ARG 763 HD3 0.10 0.16 0.07 -0.04 3.22 3.50 1xcgE1 MET 764 H 0.03 0.70 0.02 -0.55 8.47 8.67 1xcgE1 MET 764 HA -0.26 -0.01 0.42 -0.75 4.52 3.91 1xcgE1 MET 764 HB2 0.12 0.11 0.06 -0.04 2.15 2.40 1xcgE1 MET 764 HB3 0.08 -0.09 -0.03 -0.04 2.03 1.94 1xcgE1 MET 764 HG2 0.10 -0.05 -0.03 -0.04 2.63 2.61 1xcgE1 MET 764 HG3 0.18 0.14 0.01 -0.04 2.56 2.85 1xcgE1 MET 764 HE3 0.60 -0.01 -0.06 -0.04 2.10 2.60 1xcgE1 LYS 765 H -0.19 0.36 -0.45 -0.55 8.42 7.58 1xcgE1 LYS 765 HA -0.11 0.03 0.53 -0.75 4.32 4.02 1xcgE1 LYS 765 HB2 -0.48 0.01 0.08 -0.04 1.87 1.44 1xcgE1 LYS 765 HB3 -0.31 0.09 0.22 -0.04 1.79 1.75 1xcgE1 LYS 765 HG2 -0.12 0.02 -0.12 -0.04 1.46 1.20 1xcgE1 LYS 765 HG3 -0.10 -0.05 -0.01 -0.04 1.46 1.25 1xcgE1 LYS 765 HD2 -0.28 -0.01 -0.02 -0.04 1.69 1.35 1xcgE1 LYS 765 HD3 -0.25 -0.01 0.00 -0.04 1.68 1.38 1xcgE1 LYS 765 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1xcgE1 LYS 765 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xcgE1 LYS 766 H -0.11 0.68 0.13 -0.55 8.42 8.57 1xcgE1 LYS 766 HA -0.05 0.01 0.37 -0.75 4.32 3.89 1xcgE1 LYS 766 HB2 -0.05 0.24 0.24 -0.04 1.87 2.25 1xcgE1 LYS 766 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.71 1xcgE1 LYS 766 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 1xcgE1 LYS 766 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1xcgE1 LYS 766 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1xcgE1 LYS 766 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.66 1xcgE1 LYS 766 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1xcgE1 LYS 766 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 1xcgE1 GLU 767 H -0.08 0.49 -0.29 -0.55 8.60 8.17 1xcgE1 GLU 767 HA -0.03 0.14 0.72 -0.75 4.29 4.36 1xcgE1 GLU 767 HB2 -0.11 0.21 0.06 -0.04 2.09 2.21 1xcgE1 GLU 767 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.94 1xcgE1 GLU 767 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1xcgE1 GLU 767 HG3 -0.02 -0.07 -0.11 -0.04 2.34 2.09 1xcgE1 ASN 768 H -0.06 0.34 -0.52 -0.55 8.53 7.75 1xcgE1 ASN 768 HA -0.04 0.10 0.35 -0.75 4.76 4.41 1xcgE1 ASN 768 HB2 -0.02 0.11 -0.03 -0.04 2.88 2.89 1xcgE1 ASN 768 HB3 -0.02 -0.10 0.13 -0.04 2.79 2.75 1xcgE1 ASN 768 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1xcgE1 ASN 768 HD22 -0.02 0.02 -0.23 -0.04 7.74 7.47 1xcgE1 LEU 769 H -0.09 0.38 -0.00 -0.55 8.37 8.11 1xcgE1 LEU 769 HA -0.02 0.11 0.40 -0.75 4.35 4.08 1xcgE1 LEU 769 HB2 -0.20 -0.03 0.09 -0.04 1.64 1.46 1xcgE1 LEU 769 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1xcgE1 LEU 769 HG -0.16 0.13 -0.20 -0.04 1.64 1.37 1xcgE1 LEU 769 HD13 -0.98 0.02 -0.14 -0.04 0.93 -0.21 1xcgE1 LEU 769 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.66 1xcgE1 MET 770 H -0.03 0.30 -0.07 -0.55 8.47 8.12 1xcgE1 MET 770 HA -0.09 0.13 0.33 -0.75 4.52 4.14 1xcgE1 MET 770 HB2 -0.13 -0.03 0.11 -0.04 2.15 2.07 1xcgE1 MET 770 HB3 -0.21 0.08 -0.09 -0.04 2.03 1.76 1xcgE1 MET 770 HG2 0.02 -0.04 -0.15 -0.04 2.63 2.41 1xcgE1 MET 770 HG3 -0.01 0.11 -0.30 -0.04 2.56 2.32 1xcgE1 MET 770 HE3 0.05 -0.00 -0.12 -0.04 2.10 1.98 1xcgE1 PRO 771 HA -0.02 0.13 0.51 -0.51 4.44 4.55 1xcgE1 PRO 771 HB2 -0.02 -0.20 0.06 -0.04 2.28 2.08 1xcgE1 PRO 771 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1xcgE1 PRO 771 HG2 -0.03 0.06 0.08 -0.04 2.03 2.11 1xcgE1 PRO 771 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 1xcgE1 PRO 771 HD2 -0.06 0.06 0.18 -0.04 3.68 3.83 1xcgE1 PRO 771 HD3 -0.06 0.22 0.17 -0.04 3.65 3.94 1xcgE1 ARG 772 H -0.00 0.21 0.21 -0.55 8.46 8.32 1xcgE1 ARG 772 HA 0.03 0.13 0.40 -0.75 4.34 4.15 1xcgE1 ARG 772 HB2 0.01 -0.04 0.15 -0.04 1.90 1.99 1xcgE1 ARG 772 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 1xcgE1 ARG 772 HG2 0.00 0.02 0.12 -0.04 1.67 1.78 1xcgE1 ARG 772 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1xcgE1 ARG 772 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 1xcgE1 ARG 772 HD3 0.01 -0.03 0.06 -0.04 3.22 3.23 1xcgE1 GLU 773 H 0.00 0.07 -0.24 -0.55 8.60 7.89 1xcgE1 GLU 773 HA 0.00 0.12 0.37 -0.75 4.29 4.03 1xcgE1 GLU 773 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 1xcgE1 GLU 773 HB3 -0.02 0.07 -0.00 -0.04 1.99 2.00 1xcgE1 GLU 773 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1xcgE1 GLU 773 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1xcgE1 GLU 774 H -0.01 0.14 -0.26 -0.55 8.60 7.93 1xcgE1 GLU 774 HA -0.01 0.10 0.55 -0.75 4.29 4.18 1xcgE1 GLU 774 HB2 -0.03 0.10 0.03 -0.04 2.09 2.15 1xcgE1 GLU 774 HB3 -0.03 0.02 0.01 -0.04 1.99 1.94 1xcgE1 GLU 774 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1xcgE1 GLU 774 HG3 -0.03 -0.10 0.03 -0.04 2.34 2.20 1xcgE1 LEU 775 H 0.03 0.47 -0.20 -0.55 8.37 8.12 1xcgE1 LEU 775 HA 0.11 0.02 0.37 -0.75 4.35 4.09 1xcgE1 LEU 775 HB2 0.09 0.07 -0.07 -0.04 1.64 1.69 1xcgE1 LEU 775 HB3 0.13 0.09 0.07 -0.04 1.64 1.89 1xcgE1 LEU 775 HG 0.48 -0.01 -0.15 -0.04 1.64 1.93 1xcgE1 LEU 775 HD13 0.39 -0.02 -0.05 -0.04 0.93 1.21 1xcgE1 LEU 775 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1xcgE1 ALA 776 H 0.07 0.66 -0.12 -0.55 8.40 8.47 1xcgE1 ALA 776 HA 0.13 0.08 0.25 -0.75 4.34 4.04 1xcgE1 ALA 776 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1xcgE1 ARG 777 H -0.02 0.24 -0.54 -0.55 8.46 7.59 1xcgE1 ARG 777 HA -0.11 0.11 0.64 -0.75 4.34 4.22 1xcgE1 ARG 777 HB2 -0.03 0.07 0.10 -0.04 1.90 1.99 1xcgE1 ARG 777 HB3 -0.20 -0.06 0.03 -0.04 1.80 1.52 1xcgE1 ARG 777 HG2 -0.30 -0.02 -0.02 -0.04 1.67 1.29 1xcgE1 ARG 777 HG3 -0.13 0.17 0.03 -0.04 1.67 1.71 1xcgE1 ARG 777 HD2 -0.22 -0.02 -0.01 -0.04 3.22 2.92 1xcgE1 ARG 777 HD3 -0.52 -0.03 -0.01 -0.04 3.22 2.63 1xcgE1 LEU 778 H -0.04 0.33 -0.16 -0.55 8.37 7.95 1xcgE1 LEU 778 HA -0.24 -0.02 0.50 -0.75 4.35 3.84 1xcgE1 LEU 778 HB2 -0.11 0.09 0.14 -0.04 1.64 1.71 1xcgE1 LEU 778 HB3 -0.41 0.02 0.05 -0.04 1.64 1.26 1xcgE1 LEU 778 HG -0.17 -0.00 -0.05 -0.04 1.64 1.38 1xcgE1 LEU 778 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.60 1xcgE1 LEU 778 HD23 -0.56 -0.02 -0.04 -0.04 0.89 0.23 1xcgE1 PHE 779 H 0.05 0.66 -0.11 -0.55 8.34 8.39 1xcgE1 PHE 779 HA -0.14 0.18 0.84 -0.75 4.62 4.74 1xcgE1 PHE 779 HB2 -0.04 0.05 0.13 -0.04 3.15 3.25 1xcgE1 PHE 779 HB3 -0.21 -0.17 0.11 -0.04 3.06 2.75 1xcgE1 PHE 779 HD2 0.28 0.03 -0.00 -0.04 7.28 7.54 1xcgE1 PHE 779 HE2 0.19 -0.01 -0.05 -0.04 7.38 7.46 1xcgE1 PHE 779 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.30 1xcgE1 PRO 780 HA 0.05 0.27 0.33 -0.51 4.44 4.59 1xcgE1 PRO 780 HB2 0.08 -0.11 -0.09 -0.04 2.28 2.12 1xcgE1 PRO 780 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1xcgE1 PRO 780 HG2 -0.00 0.18 -0.09 -0.04 2.03 2.08 1xcgE1 PRO 780 HG3 -0.05 0.12 0.05 -0.04 2.03 2.11 1xcgE1 PRO 780 HD2 -0.15 -0.03 0.07 -0.04 3.68 3.53 1xcgE1 PRO 780 HD3 -0.20 0.31 -0.53 -0.04 3.65 3.19 1xcgE1 ASN 781 H 0.25 0.10 -0.33 -0.55 8.53 8.00 1xcgE1 ASN 781 HA 0.05 0.18 0.81 -0.75 4.76 5.05 1xcgE1 ASN 781 HB2 0.06 -0.13 0.15 -0.04 2.88 2.93 1xcgE1 ASN 781 HB3 0.07 0.13 -0.20 -0.04 2.79 2.76 1xcgE1 ASN 781 HD21 0.17 0.38 0.14 -0.04 7.03 7.68 1xcgE1 ASN 781 HD22 0.08 -0.05 0.05 -0.04 7.74 7.79 1xcgE1 LEU 782 H -0.02 0.38 -0.07 -0.55 8.37 8.11 1xcgE1 LEU 782 HA -0.00 0.05 0.31 -0.75 4.35 3.95 1xcgE1 LEU 782 HB2 -0.06 0.05 0.07 -0.04 1.64 1.66 1xcgE1 LEU 782 HB3 -0.42 0.06 0.07 -0.04 1.64 1.31 1xcgE1 LEU 782 HG -0.12 -0.04 -0.10 -0.04 1.64 1.34 1xcgE1 LEU 782 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1xcgE1 LEU 782 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.43 1xcgE1 PRO 783 HA -0.01 0.07 0.41 -0.51 4.44 4.40 1xcgE1 PRO 783 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1xcgE1 PRO 783 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1xcgE1 PRO 783 HG2 0.04 0.10 0.03 -0.04 2.03 2.16 1xcgE1 PRO 783 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 1xcgE1 PRO 783 HD2 -0.03 0.06 -0.09 -0.04 3.68 3.59 1xcgE1 PRO 783 HD3 -0.19 0.13 0.11 -0.04 3.65 3.66 1xcgE1 GLU 784 H 0.00 0.17 -0.30 -0.55 8.60 7.93 1xcgE1 GLU 784 HA -0.00 0.04 0.39 -0.75 4.29 3.96 1xcgE1 GLU 784 HB2 0.01 0.13 0.12 -0.04 2.09 2.31 1xcgE1 GLU 784 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 1xcgE1 GLU 784 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1xcgE1 GLU 784 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1xcgE1 LEU 785 H -0.02 0.61 -0.03 -0.55 8.37 8.38 1xcgE1 LEU 785 HA -0.01 0.00 0.44 -0.75 4.35 4.03 1xcgE1 LEU 785 HB2 -0.13 0.07 0.08 -0.04 1.64 1.62 1xcgE1 LEU 785 HB3 -0.17 0.07 0.15 -0.04 1.64 1.65 1xcgE1 LEU 785 HG 0.03 -0.03 -0.06 -0.04 1.64 1.54 1xcgE1 LEU 785 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1xcgE1 LEU 785 HD23 -0.94 -0.01 -0.01 -0.04 0.89 -0.11 1xcgE1 ILE 786 H -0.03 0.76 -0.03 -0.55 8.25 8.40 1xcgE1 ILE 786 HA 0.04 -0.02 0.41 -0.75 4.18 3.86 1xcgE1 ILE 786 HB -0.01 0.11 0.18 -0.04 1.89 2.13 1xcgE1 ILE 786 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 1xcgE1 ILE 786 HG13 -0.06 0.11 0.04 -0.04 1.21 1.26 1xcgE1 ILE 786 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xcgE1 ILE 786 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1xcgE1 GLU 787 H 0.01 0.64 -0.10 -0.55 8.60 8.60 1xcgE1 GLU 787 HA 0.02 -0.05 0.37 -0.75 4.29 3.88 1xcgE1 GLU 787 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 1xcgE1 GLU 787 HB3 -0.01 0.09 0.15 -0.04 1.99 2.18 1xcgE1 GLU 787 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1xcgE1 GLU 787 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 1xcgE1 ILE 788 H -0.02 0.69 -0.03 -0.55 8.25 8.33 1xcgE1 ILE 788 HA -0.09 -0.01 0.49 -0.75 4.18 3.82 1xcgE1 ILE 788 HB -0.11 0.16 0.22 -0.04 1.89 2.13 1xcgE1 ILE 788 HG12 -0.16 -0.01 0.04 -0.04 1.49 1.32 1xcgE1 ILE 788 HG13 -0.09 -0.04 0.04 -0.04 1.21 1.09 1xcgE1 ILE 788 HG23 -0.46 -0.01 -0.13 -0.04 0.93 0.28 1xcgE1 ILE 788 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.65 1xcgE1 HIS 789 H 0.11 0.49 -0.12 -0.55 8.41 8.35 1xcgE1 HIS 789 HA 0.25 0.06 0.67 -0.75 4.63 4.85 1xcgE1 HIS 789 HB2 0.11 0.11 0.14 -0.04 3.26 3.59 1xcgE1 HIS 789 HB3 0.23 -0.04 0.04 -0.04 3.20 3.39 1xcgE1 HIS 789 HD2 0.10 0.15 -0.01 -0.04 6.97 7.16 1xcgE1 HIS 789 HE1 0.33 -0.01 -0.04 -0.04 7.75 7.99 1xcgE1 ASN 790 H 0.12 0.80 0.13 -0.55 8.53 9.03 1xcgE1 ASN 790 HA 0.08 0.01 0.40 -0.75 4.76 4.49 1xcgE1 ASN 790 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 1xcgE1 ASN 790 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 1xcgE1 ASN 790 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1xcgE1 ASN 790 HD22 0.02 0.02 -0.08 -0.04 7.74 7.65 1xcgE1 SER 791 H 0.06 0.64 -0.15 -0.55 8.46 8.47 1xcgE1 SER 791 HA 0.03 0.02 0.36 -0.75 4.49 4.15 1xcgE1 SER 791 HB2 0.02 -0.04 0.03 -0.04 3.95 3.92 1xcgE1 SER 791 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1xcgE1 TRP 792 H 0.22 0.35 -0.15 -0.55 7.97 7.83 1xcgE1 TRP 792 HA -0.11 0.02 0.56 -0.75 4.62 4.34 1xcgE1 TRP 792 HB2 -0.14 0.17 0.20 -0.04 3.23 3.41 1xcgE1 TRP 792 HB3 -0.05 0.08 0.11 -0.04 3.23 3.33 1xcgE1 TRP 792 HD1 -0.16 -0.03 0.03 -0.04 7.22 7.03 1xcgE1 TRP 792 HE1 -0.22 0.24 -0.08 -0.04 10.20 10.11 1xcgE1 TRP 792 HE3 0.05 0.04 -0.01 -0.04 7.59 7.63 1xcgE1 TRP 792 HZ2 -0.24 -0.06 -0.08 -0.04 7.44 7.02 1xcgE1 TRP 792 HZ3 0.17 0.00 -0.04 -0.04 7.13 7.23 1xcgE1 TRP 792 HH2 -0.04 -0.03 -0.04 -0.04 7.19 7.04 1xcgE1 CYS 793 H 0.12 0.60 -0.18 -0.55 8.50 8.50 1xcgE1 CYS 793 HA -0.23 0.00 0.54 -0.75 4.58 4.14 1xcgE1 CYS 793 HB2 0.06 0.26 0.18 -0.04 2.97 3.42 1xcgE1 CYS 793 HB3 -0.02 0.02 -0.02 -0.04 2.97 2.91 1xcgE1 GLU 794 H -0.02 0.55 -0.10 -0.55 8.60 8.49 1xcgE1 GLU 794 HA -0.07 0.02 0.51 -0.75 4.29 4.00 1xcgE1 GLU 794 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 1xcgE1 GLU 794 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 1xcgE1 GLU 794 HG2 -0.01 0.12 0.07 -0.04 2.34 2.48 1xcgE1 GLU 794 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1xcgE1 ALA 795 H -0.06 0.45 -0.25 -0.55 8.40 8.00 1xcgE1 ALA 795 HA -0.06 0.01 0.48 -0.75 4.34 4.02 1xcgE1 ALA 795 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1xcgE1 MET 796 H -0.37 0.63 -0.06 -0.55 8.47 8.12 1xcgE1 MET 796 HA -0.64 -0.03 0.53 -0.75 4.52 3.63 1xcgE1 MET 796 HB2 -0.55 0.16 0.26 -0.04 2.15 1.98 1xcgE1 MET 796 HB3 -1.08 -0.04 -0.02 -0.04 2.03 0.86 1xcgE1 MET 796 HG2 -1.46 -0.07 0.02 -0.04 2.63 1.08 1xcgE1 MET 796 HG3 -0.92 0.04 0.05 -0.04 2.56 1.69 1xcgE1 MET 796 HE3 -1.30 -0.01 -0.11 -0.04 2.10 0.64 1xcgE1 LYS 797 H -0.25 0.63 -0.14 -0.55 8.42 8.11 1xcgE1 LYS 797 HA -0.14 -0.00 0.40 -0.75 4.32 3.82 1xcgE1 LYS 797 HB2 -0.11 0.12 0.22 -0.04 1.87 2.06 1xcgE1 LYS 797 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.68 1xcgE1 LYS 797 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.38 1xcgE1 LYS 797 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 1xcgE1 LYS 797 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1xcgE1 LYS 797 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1xcgE1 LYS 797 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xcgE1 LYS 797 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xcgE1 LYS 798 H -0.10 0.48 -0.22 -0.55 8.42 8.02 1xcgE1 LYS 798 HA -0.03 0.01 0.41 -0.75 4.32 3.95 1xcgE1 LYS 798 HB2 -0.05 0.14 0.21 -0.04 1.87 2.13 1xcgE1 LYS 798 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1xcgE1 LYS 798 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1xcgE1 LYS 798 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1xcgE1 LYS 798 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1xcgE1 LYS 798 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1xcgE1 LYS 798 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1xcgE1 LYS 798 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1xcgE1 LEU 799 H -0.09 0.51 -0.13 -0.55 8.37 8.11 1xcgE1 LEU 799 HA 0.01 -0.01 0.50 -0.75 4.35 4.10 1xcgE1 LEU 799 HB2 -0.05 0.13 0.18 -0.04 1.64 1.85 1xcgE1 LEU 799 HB3 0.05 0.07 0.01 -0.04 1.64 1.74 1xcgE1 LEU 799 HG 0.06 -0.02 0.02 -0.04 1.64 1.67 1xcgE1 LEU 799 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1xcgE1 LEU 799 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1xcgE1 ARG 800 H -0.03 0.43 -0.27 -0.55 8.46 8.04 1xcgE1 ARG 800 HA 0.14 0.08 0.33 -0.75 4.34 4.13 1xcgE1 ARG 800 HB2 0.01 0.10 0.12 -0.04 1.90 2.09 1xcgE1 ARG 800 HB3 0.04 0.02 -0.05 -0.04 1.80 1.77 1xcgE1 ARG 800 HG2 0.14 -0.05 -0.03 -0.04 1.67 1.69 1xcgE1 ARG 800 HG3 0.25 0.01 0.01 -0.04 1.67 1.90 1xcgE1 ARG 800 HD2 0.28 -0.06 -0.02 -0.04 3.22 3.38 1xcgE1 ARG 800 HD3 0.46 -0.01 -0.05 -0.04 3.22 3.59 1xcgE1 GLU 801 H 0.01 0.29 -0.43 -0.55 8.60 7.92 1xcgE1 GLU 801 HA 0.02 -0.02 0.28 -0.75 4.29 3.81 1xcgE1 GLU 801 HB2 -0.01 0.08 0.14 -0.04 2.09 2.27 1xcgE1 GLU 801 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 1xcgE1 GLU 801 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1xcgE1 GLU 801 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1xcgE1 GLU 802 H 0.03 0.33 -0.39 -0.55 8.60 8.03 1xcgE1 GLU 802 HA 0.02 0.08 0.77 -0.75 4.29 4.41 1xcgE1 GLU 802 HB2 0.02 -0.07 0.23 -0.04 2.09 2.24 1xcgE1 GLU 802 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 1xcgE1 GLU 802 HG2 0.02 0.08 0.10 -0.04 2.34 2.50 1xcgE1 GLU 802 HG3 0.03 0.25 0.10 -0.04 2.34 2.69 1xcgE1 GLY 803 H 0.04 0.27 -0.53 -0.55 8.43 7.66 1xcgE1 GLY 803 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 1xcgE1 GLY 803 HA3 0.05 0.08 0.65 -0.51 4.01 4.29 1xcgE1 PRO 804 HA 0.18 0.13 0.35 -0.51 4.44 4.59 1xcgE1 PRO 804 HB2 0.10 -0.08 -0.19 -0.04 2.28 2.07 1xcgE1 PRO 804 HB3 0.01 0.11 0.03 -0.04 2.02 2.12 1xcgE1 PRO 804 HG2 0.08 -0.07 0.07 -0.04 2.03 2.07 1xcgE1 PRO 804 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1xcgE1 PRO 804 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1xcgE1 PRO 804 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1xcgE1 ILE 805 H 0.17 0.09 -0.21 -0.55 8.25 7.75 1xcgE1 ILE 805 HA 0.22 0.04 0.62 -0.75 4.18 4.30 1xcgE1 ILE 805 HB 0.10 0.01 0.08 -0.04 1.89 2.04 1xcgE1 ILE 805 HG12 0.44 -0.01 -0.10 -0.04 1.49 1.79 1xcgE1 ILE 805 HG13 0.28 -0.09 -0.06 -0.04 1.21 1.30 1xcgE1 ILE 805 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1xcgE1 ILE 805 HD13 0.12 -0.00 -0.04 -0.04 0.88 0.91 1xcgE1 ILE 806 H -0.05 0.12 0.14 -0.55 8.25 7.91 1xcgE1 ILE 806 HA 0.04 0.15 0.45 -0.75 4.18 4.06 1xcgE1 ILE 806 HB -0.14 -0.05 0.10 -0.04 1.89 1.76 1xcgE1 ILE 806 HG12 0.20 -0.07 -0.11 -0.04 1.49 1.47 1xcgE1 ILE 806 HG13 0.12 0.14 -0.17 -0.04 1.21 1.26 1xcgE1 ILE 806 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.58 1xcgE1 ILE 806 HD13 0.13 0.02 -0.09 -0.04 0.88 0.90 1xcgE1 LYS 807 H 0.02 0.14 0.04 -0.55 8.42 8.06 1xcgE1 LYS 807 HA -0.02 0.17 0.67 -0.75 4.32 4.39 1xcgE1 LYS 807 HB2 0.01 -0.15 0.25 -0.04 1.87 1.94 1xcgE1 LYS 807 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 1xcgE1 LYS 807 HG2 0.02 0.14 -0.11 -0.04 1.46 1.47 1xcgE1 LYS 807 HG3 0.02 0.06 0.09 -0.04 1.46 1.58 1xcgE1 LYS 807 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 1xcgE1 LYS 807 HD3 0.01 -0.08 0.04 -0.04 1.68 1.61 1xcgE1 LYS 807 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1xcgE1 LYS 807 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1xcgE1 GLU 808 H 0.01 0.13 0.14 -0.55 8.60 8.34 1xcgE1 GLU 808 HA 0.01 0.02 0.52 -0.75 4.29 4.09 1xcgE1 GLU 808 HB2 0.02 0.07 0.18 -0.04 2.09 2.32 1xcgE1 GLU 808 HB3 0.02 -0.13 0.06 -0.04 1.99 1.89 1xcgE1 GLU 808 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 1xcgE1 GLU 808 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1xcgE1 ILE 809 H 0.01 0.11 0.22 -0.55 8.25 8.04 1xcgE1 ILE 809 HA 0.05 0.25 0.89 -0.75 4.18 4.62 1xcgE1 ILE 809 HB -0.01 0.18 -0.08 -0.04 1.89 1.94 1xcgE1 ILE 809 HG12 0.10 -0.12 0.07 -0.04 1.49 1.51 1xcgE1 ILE 809 HG13 0.11 0.06 0.03 -0.04 1.21 1.36 1xcgE1 ILE 809 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1xcgE1 ILE 809 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.81 1xcgE1 SER 810 H 0.03 0.05 0.06 -0.55 8.46 8.05 1xcgE1 SER 810 HA 0.05 0.11 0.26 -0.75 4.49 4.16 1xcgE1 SER 810 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 1xcgE1 SER 810 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 1xcgE1 ASP 811 H 0.03 0.11 -0.26 -0.55 8.40 7.73 1xcgE1 ASP 811 HA 0.03 0.06 0.28 -0.75 4.63 4.25 1xcgE1 ASP 811 HB2 0.03 0.04 -0.03 -0.04 2.71 2.70 1xcgE1 ASP 811 HB3 0.02 0.08 -0.05 -0.04 2.70 2.71 1xcgE1 LEU 812 H 0.07 0.14 -0.30 -0.55 8.37 7.73 1xcgE1 LEU 812 HA 0.12 0.09 0.49 -0.75 4.35 4.29 1xcgE1 LEU 812 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 1xcgE1 LEU 812 HB3 0.11 0.12 0.11 -0.04 1.64 1.93 1xcgE1 LEU 812 HG 0.16 -0.00 -0.16 -0.04 1.64 1.60 1xcgE1 LEU 812 HD13 -0.09 0.02 -0.12 -0.04 0.93 0.70 1xcgE1 LEU 812 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 1xcgE1 MET 813 H 0.14 0.37 -0.09 -0.55 8.47 8.34 1xcgE1 MET 813 HA 0.25 0.08 0.46 -0.75 4.52 4.56 1xcgE1 MET 813 HB2 0.13 0.07 0.13 -0.04 2.15 2.43 1xcgE1 MET 813 HB3 0.27 -0.03 0.01 -0.04 2.03 2.24 1xcgE1 MET 813 HG2 0.15 0.11 -0.04 -0.04 2.63 2.81 1xcgE1 MET 813 HG3 0.16 -0.04 -0.03 -0.04 2.56 2.61 1xcgE1 MET 813 HE3 0.22 0.03 -0.13 -0.04 2.10 2.17 1xcgE1 LEU 814 H 0.05 0.68 -0.02 -0.55 8.37 8.52 1xcgE1 LEU 814 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 1xcgE1 LEU 814 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 1xcgE1 LEU 814 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 1xcgE1 LEU 814 HG 0.03 0.12 0.03 -0.04 1.64 1.78 1xcgE1 LEU 814 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1xcgE1 LEU 814 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1xcgE1 ALA 815 H -0.02 0.45 -0.38 -0.55 8.40 7.90 1xcgE1 ALA 815 HA -0.09 0.01 0.39 -0.75 4.34 3.90 1xcgE1 ALA 815 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1xcgE1 ARG 816 H -0.42 0.32 -0.51 -0.55 8.46 7.31 1xcgE1 ARG 816 HA -0.64 0.17 0.95 -0.75 4.34 4.05 1xcgE1 ARG 816 HB2 -1.90 0.03 0.01 -0.04 1.90 -0.00 1xcgE1 ARG 816 HB3 -2.41 0.03 0.05 -0.04 1.80 -0.56 1xcgE1 ARG 816 HG2 -2.24 -0.01 0.05 -0.04 1.67 -0.57 1xcgE1 ARG 816 HG3 -2.58 -0.03 -0.02 -0.04 1.67 -1.01 1xcgE1 ARG 816 HD2 -0.73 -0.05 0.02 -0.04 3.22 2.43 1xcgE1 ARG 816 HD3 -0.73 0.01 0.20 -0.04 3.22 2.66 1xcgE1 PHE 817 H -0.33 0.32 0.09 -0.55 8.34 7.87 1xcgE1 PHE 817 HA -0.25 0.21 0.71 -0.75 4.62 4.54 1xcgE1 PHE 817 HB2 -0.15 0.00 0.03 -0.04 3.15 2.99 1xcgE1 PHE 817 HB3 -0.15 -0.05 0.11 -0.04 3.06 2.93 1xcgE1 PHE 817 HD2 -0.24 0.01 -0.10 -0.04 7.28 6.91 1xcgE1 PHE 817 HE2 -0.41 -0.01 -0.04 -0.04 7.38 6.88 1xcgE1 PHE 817 HZ -1.83 0.00 -0.03 -0.04 7.32 5.42 1xcgE1 ASP 818 H -0.10 0.40 -0.04 -0.55 8.40 8.12 1xcgE1 ASP 818 HA -0.02 0.19 0.97 -0.75 4.63 5.01 1xcgE1 ASP 818 HB2 -0.00 -0.06 -0.09 -0.04 2.71 2.52 1xcgE1 ASP 818 HB3 -0.03 0.09 0.00 -0.04 2.70 2.72 1xcgE1 GLY 819 H -0.03 0.15 0.13 -0.55 8.43 8.13 1xcgE1 GLY 819 HA2 -0.04 0.06 0.33 -0.51 4.01 3.86 1xcgE1 GLY 819 HA3 -0.04 0.11 0.45 -0.51 4.01 4.03 1xcgE1 PRO 820 HA -0.06 0.04 0.39 -0.51 4.44 4.30 1xcgE1 PRO 820 HB2 -0.06 0.07 0.08 -0.04 2.28 2.34 1xcgE1 PRO 820 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 1xcgE1 PRO 820 HG2 -0.04 0.07 0.10 -0.04 2.03 2.13 1xcgE1 PRO 820 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1xcgE1 PRO 820 HD2 -0.05 0.19 0.25 -0.04 3.68 4.03 1xcgE1 PRO 820 HD3 -0.04 0.08 0.24 -0.04 3.65 3.89 1xcgE1 ALA 821 H -0.09 0.25 -0.08 -0.55 8.40 7.94 1xcgE1 ALA 821 HA -0.13 -0.02 0.32 -0.75 4.34 3.75 1xcgE1 ALA 821 HB3 -0.20 0.04 -0.07 -0.04 1.41 1.14 1xcgE1 ARG 822 H -0.10 0.18 -0.80 -0.55 8.46 7.19 1xcgE1 ARG 822 HA -0.09 0.11 0.47 -0.75 4.34 4.07 1xcgE1 ARG 822 HB2 -0.03 0.12 -0.17 -0.04 1.90 1.77 1xcgE1 ARG 822 HB3 -0.06 -0.12 -0.42 -0.04 1.80 1.16 1xcgE1 ARG 822 HG2 -0.06 -0.05 -0.09 -0.04 1.67 1.42 1xcgE1 ARG 822 HG3 -0.11 0.03 -0.57 -0.04 1.67 0.97 1xcgE1 ARG 822 HD2 -0.11 -0.06 -0.11 -0.04 3.22 2.91 1xcgE1 ARG 822 HD3 -0.06 0.08 -0.01 -0.04 3.22 3.19 1xcgE1 GLU 823 H -0.10 0.37 -0.12 -0.55 8.60 8.21 1xcgE1 GLU 823 HA -0.18 0.01 0.33 -0.75 4.29 3.69 1xcgE1 GLU 823 HB2 -0.08 0.05 0.14 -0.04 2.09 2.16 1xcgE1 GLU 823 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 1xcgE1 GLU 823 HG2 -0.07 0.13 -0.03 -0.04 2.34 2.32 1xcgE1 GLU 823 HG3 -0.05 -0.04 -0.03 -0.04 2.34 2.18 1xcgE1 GLU 824 H -0.10 0.60 -0.12 -0.55 8.60 8.44 1xcgE1 GLU 824 HA -0.07 -0.03 0.36 -0.75 4.29 3.80 1xcgE1 GLU 824 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.99 1xcgE1 GLU 824 HB3 -0.10 0.16 0.11 -0.04 1.99 2.12 1xcgE1 GLU 824 HG2 -0.09 0.04 -0.25 -0.04 2.34 2.00 1xcgE1 GLU 824 HG3 -0.06 -0.07 -0.01 -0.04 2.34 2.15 1xcgE1 LEU 825 H -0.13 0.62 -0.05 -0.55 8.37 8.27 1xcgE1 LEU 825 HA -0.10 -0.05 0.41 -0.75 4.35 3.86 1xcgE1 LEU 825 HB2 -0.19 0.07 0.18 -0.04 1.64 1.65 1xcgE1 LEU 825 HB3 -0.11 0.09 0.24 -0.04 1.64 1.82 1xcgE1 LEU 825 HG -0.01 -0.03 -0.23 -0.04 1.64 1.33 1xcgE1 LEU 825 HD13 -0.07 -0.04 0.04 -0.04 0.93 0.83 1xcgE1 LEU 825 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1xcgE1 GLN 826 H -0.14 0.71 0.01 -0.55 8.47 8.51 1xcgE1 GLN 826 HA -0.02 -0.01 0.45 -0.75 4.36 4.03 1xcgE1 GLN 826 HB2 -0.27 -0.03 0.12 -0.04 2.15 1.94 1xcgE1 GLN 826 HB3 -0.19 -0.04 0.16 -0.04 2.02 1.92 1xcgE1 GLN 826 HG2 -0.39 0.27 0.16 -0.04 2.40 2.39 1xcgE1 GLN 826 HG3 -1.23 -0.04 -0.11 -0.04 2.39 0.97 1xcgE1 GLN 826 HE21 -0.24 -0.03 -0.07 -0.04 6.97 6.59 1xcgE1 GLN 826 HE22 -0.59 0.00 -0.03 -0.04 7.69 7.03 1xcgE1 GLN 827 H -0.13 0.51 -0.24 -0.55 8.47 8.06 1xcgE1 GLN 827 HA 0.14 0.04 0.47 -0.75 4.36 4.25 1xcgE1 GLN 827 HB2 -0.04 0.14 0.18 -0.04 2.15 2.40 1xcgE1 GLN 827 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.91 1xcgE1 GLN 827 HG2 0.09 -0.04 0.02 -0.04 2.40 2.43 1xcgE1 GLN 827 HG3 -0.14 0.09 0.05 -0.04 2.39 2.34 1xcgE1 GLN 827 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1xcgE1 GLN 827 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 1xcgE1 VAL 828 H -0.00 0.60 0.06 -0.55 8.24 8.34 1xcgE1 VAL 828 HA 0.06 0.01 0.48 -0.75 4.13 3.93 1xcgE1 VAL 828 HB -0.01 0.15 0.18 -0.04 2.12 2.41 1xcgE1 VAL 828 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1xcgE1 VAL 828 HG23 -0.01 0.01 0.04 -0.04 0.95 0.96 1xcgE1 ALA 829 H 0.05 0.66 -0.06 -0.55 8.40 8.50 1xcgE1 ALA 829 HA 0.13 -0.03 0.34 -0.75 4.34 4.03 1xcgE1 ALA 829 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 1xcgE1 ALA 830 H 0.14 0.46 -0.36 -0.55 8.40 8.10 1xcgE1 ALA 830 HA 0.13 -0.03 0.48 -0.75 4.34 4.16 1xcgE1 ALA 830 HB3 0.22 0.05 0.16 -0.04 1.41 1.80 1xcgE1 GLN 831 H 0.13 0.52 -0.11 -0.55 8.47 8.46 1xcgE1 GLN 831 HA 0.07 0.01 0.45 -0.75 4.36 4.14 1xcgE1 GLN 831 HB2 0.08 0.11 0.15 -0.04 2.15 2.45 1xcgE1 GLN 831 HB3 0.10 -0.01 0.04 -0.04 2.02 2.11 1xcgE1 GLN 831 HG2 0.03 -0.00 0.08 -0.04 2.40 2.47 1xcgE1 GLN 831 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1xcgE1 GLN 831 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1xcgE1 GLN 831 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1xcgE1 PHE 832 H 0.26 0.58 -0.11 -0.55 8.34 8.51 1xcgE1 PHE 832 HA 0.05 0.02 0.49 -0.75 4.62 4.43 1xcgE1 PHE 832 HB2 0.07 0.01 0.10 -0.04 3.15 3.29 1xcgE1 PHE 832 HB3 0.07 0.10 0.14 -0.04 3.06 3.33 1xcgE1 PHE 832 HD2 0.07 -0.09 -0.07 -0.04 7.28 7.15 1xcgE1 PHE 832 HE2 0.14 0.04 0.06 -0.04 7.38 7.58 1xcgE1 PHE 832 HZ 0.22 -0.03 0.06 -0.04 7.32 7.53 1xcgE1 CYS 833 H 0.16 0.37 -0.26 -0.55 8.50 8.22 1xcgE1 CYS 833 HA 0.01 0.11 0.46 -0.75 4.58 4.41 1xcgE1 CYS 833 HB2 0.10 0.09 0.11 -0.04 2.97 3.23 1xcgE1 CYS 833 HB3 0.07 -0.08 0.06 -0.04 2.97 2.98 1xcgE1 SER 834 H 0.05 0.51 0.04 -0.55 8.46 8.51 1xcgE1 SER 834 HA 0.01 0.01 0.21 -0.75 4.49 3.96 1xcgE1 SER 834 HB2 0.02 0.00 -0.10 -0.04 3.95 3.83 1xcgE1 SER 834 HB3 0.03 0.07 0.06 -0.04 3.93 4.04 1xcgE1 TYR 835 H 0.07 0.25 -0.17 -0.55 8.29 7.89 1xcgE1 TYR 835 HA -0.10 0.17 0.91 -0.75 4.56 4.78 1xcgE1 TYR 835 HB2 -0.08 0.01 0.04 -0.04 3.06 2.99 1xcgE1 TYR 835 HB3 -0.11 0.20 0.07 -0.04 2.98 3.10 1xcgE1 TYR 835 HD2 -0.12 0.13 -0.02 -0.04 7.15 7.10 1xcgE1 TYR 835 HE2 -0.12 0.01 -0.03 -0.04 6.85 6.66 1xcgE1 GLN 836 H -0.07 0.32 -0.26 -0.55 8.47 7.92 1xcgE1 GLN 836 HA -0.17 0.09 0.30 -0.75 4.36 3.82 1xcgE1 GLN 836 HB2 -0.12 0.14 0.25 -0.04 2.15 2.38 1xcgE1 GLN 836 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.96 1xcgE1 GLN 836 HG2 -0.14 -0.11 -0.04 -0.04 2.40 2.07 1xcgE1 GLN 836 HG3 -0.26 0.10 0.12 -0.04 2.39 2.31 1xcgE1 GLN 836 HE21 0.10 0.02 0.01 -0.04 6.97 7.06 1xcgE1 GLN 836 HE22 -0.51 0.14 0.07 -0.04 7.69 7.35 1xcgE1 SER 837 H -0.15 0.22 -0.17 -0.55 8.46 7.81 1xcgE1 SER 837 HA -0.12 0.05 0.35 -0.75 4.49 4.01 1xcgE1 SER 837 HB2 -0.09 0.01 0.07 -0.04 3.95 3.90 1xcgE1 SER 837 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 1xcgE1 ILE 838 H -0.42 0.26 -0.23 -0.55 8.25 7.31 1xcgE1 ILE 838 HA -0.31 0.04 0.48 -0.75 4.18 3.64 1xcgE1 ILE 838 HB -1.51 0.16 0.14 -0.04 1.89 0.64 1xcgE1 ILE 838 HG12 -0.48 -0.04 0.05 -0.04 1.49 0.98 1xcgE1 ILE 838 HG13 -0.74 0.04 0.05 -0.04 1.21 0.52 1xcgE1 ILE 838 HG23 -0.55 -0.01 -0.05 -0.04 0.93 0.29 1xcgE1 ILE 838 HD13 -0.36 -0.00 -0.04 -0.04 0.88 0.43 1xcgE1 ALA 839 H -0.49 0.54 -0.02 -0.55 8.40 7.88 1xcgE1 ALA 839 HA -0.09 0.00 0.41 -0.75 4.34 3.91 1xcgE1 ALA 839 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1xcgE1 LEU 840 H -0.17 0.75 -0.14 -0.55 8.37 8.26 1xcgE1 LEU 840 HA -0.08 -0.02 0.47 -0.75 4.35 3.97 1xcgE1 LEU 840 HB2 -0.10 0.13 0.15 -0.04 1.64 1.78 1xcgE1 LEU 840 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.48 1xcgE1 LEU 840 HG -0.13 0.12 0.04 -0.04 1.64 1.63 1xcgE1 LEU 840 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.77 1xcgE1 LEU 840 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.68 1xcgE1 GLU 841 H -0.11 0.53 -0.11 -0.55 8.60 8.36 1xcgE1 GLU 841 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 1xcgE1 GLU 841 HB2 -0.07 0.06 0.17 -0.04 2.09 2.21 1xcgE1 GLU 841 HB3 -0.09 0.11 0.19 -0.04 1.99 2.16 1xcgE1 GLU 841 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1xcgE1 GLU 841 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1xcgE1 LEU 842 H -0.08 0.46 -0.31 -0.55 8.37 7.89 1xcgE1 LEU 842 HA -0.03 -0.00 0.49 -0.75 4.35 4.06 1xcgE1 LEU 842 HB2 -0.05 0.17 0.15 -0.04 1.64 1.88 1xcgE1 LEU 842 HB3 -0.04 -0.08 0.03 -0.04 1.64 1.51 1xcgE1 LEU 842 HG -0.07 0.24 0.04 -0.04 1.64 1.80 1xcgE1 LEU 842 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1xcgE1 LEU 842 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1xcgE1 ILE 843 H -0.02 0.58 -0.03 -0.55 8.25 8.22 1xcgE1 ILE 843 HA 0.05 -0.00 0.55 -0.75 4.18 4.02 1xcgE1 ILE 843 HB 0.01 0.13 0.22 -0.04 1.89 2.21 1xcgE1 ILE 843 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.50 1xcgE1 ILE 843 HG13 0.38 -0.04 0.01 -0.04 1.21 1.53 1xcgE1 ILE 843 HG23 0.13 -0.02 -0.11 -0.04 0.93 0.89 1xcgE1 ILE 843 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 1xcgE1 LYS 844 H 0.02 0.50 -0.26 -0.55 8.42 8.13 1xcgE1 LYS 844 HA 0.08 -0.00 0.35 -0.75 4.32 3.99 1xcgE1 LYS 844 HB2 0.01 0.12 0.16 -0.04 1.87 2.12 1xcgE1 LYS 844 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 1xcgE1 LYS 844 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1xcgE1 LYS 844 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1xcgE1 LYS 844 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1xcgE1 LYS 844 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1xcgE1 LYS 844 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1xcgE1 LYS 844 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xcgE1 THR 845 H 0.01 0.43 -0.08 -0.55 8.28 8.10 1xcgE1 THR 845 HA 0.02 0.02 0.40 -0.75 4.39 4.08 1xcgE1 THR 845 HB -0.01 0.10 0.20 -0.04 4.32 4.57 1xcgE1 THR 845 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1xcgE1 LYS 846 H -0.00 0.57 -0.10 -0.55 8.42 8.33 1xcgE1 LYS 846 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 1xcgE1 LYS 846 HB2 -0.17 0.10 0.16 -0.04 1.87 1.92 1xcgE1 LYS 846 HB3 -0.22 0.10 0.11 -0.04 1.79 1.73 1xcgE1 LYS 846 HG2 -0.29 -0.08 0.02 -0.04 1.46 1.08 1xcgE1 LYS 846 HG3 -0.23 -0.03 0.07 -0.04 1.46 1.23 1xcgE1 LYS 846 HD2 -1.67 0.01 -0.01 -0.04 1.69 -0.02 1xcgE1 LYS 846 HD3 -1.03 0.08 0.04 -0.04 1.68 0.72 1xcgE1 LYS 846 HE2 -0.32 0.03 -0.03 -0.04 2.99 2.64 1xcgE1 LYS 846 HE3 -0.40 -0.03 -0.00 -0.04 2.99 2.51 1xcgE1 GLN 847 H 0.19 0.53 -0.27 -0.55 8.47 8.38 1xcgE1 GLN 847 HA 0.34 -0.02 0.37 -0.75 4.36 4.30 1xcgE1 GLN 847 HB2 0.14 0.18 0.13 -0.04 2.15 2.55 1xcgE1 GLN 847 HB3 0.11 -0.06 0.01 -0.04 2.02 2.04 1xcgE1 GLN 847 HG2 0.10 -0.03 -0.04 -0.04 2.40 2.39 1xcgE1 GLN 847 HG3 0.45 0.12 0.02 -0.04 2.39 2.95 1xcgE1 GLN 847 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.88 1xcgE1 GLN 847 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1xcgE1 ARG 848 H 0.08 0.40 -0.31 -0.55 8.46 8.07 1xcgE1 ARG 848 HA 0.05 0.02 0.47 -0.75 4.34 4.13 1xcgE1 ARG 848 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 1xcgE1 ARG 848 HB3 0.04 0.15 0.21 -0.04 1.80 2.17 1xcgE1 ARG 848 HG2 0.03 0.02 -0.12 -0.04 1.67 1.56 1xcgE1 ARG 848 HG3 0.03 -0.05 0.04 -0.04 1.67 1.64 1xcgE1 ARG 848 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 1xcgE1 ARG 848 HD3 0.02 -0.01 0.00 -0.04 3.22 3.20 1xcgE1 LYS 849 H 0.06 0.26 -0.27 -0.55 8.42 7.93 1xcgE1 LYS 849 HA 0.03 0.13 0.63 -0.75 4.32 4.36 1xcgE1 LYS 849 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1xcgE1 LYS 849 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 1xcgE1 LYS 849 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 1xcgE1 LYS 849 HG3 0.02 0.07 -0.04 -0.04 1.46 1.46 1xcgE1 LYS 849 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1xcgE1 LYS 849 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xcgE1 LYS 849 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1xcgE1 LYS 849 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1xcgE1 GLU 850 H 0.10 0.50 -0.03 -0.55 8.60 8.62 1xcgE1 GLU 850 HA 0.06 0.18 1.13 -0.75 4.29 4.91 1xcgE1 GLU 850 HB2 0.13 0.03 0.22 -0.04 2.09 2.43 1xcgE1 GLU 850 HB3 0.08 -0.11 0.10 -0.04 1.99 2.01 1xcgE1 GLU 850 HG2 0.02 0.06 -0.07 -0.04 2.34 2.30 1xcgE1 GLU 850 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.05 1xcgE1 SER 851 H 0.06 0.24 0.10 -0.55 8.46 8.32 1xcgE1 SER 851 HA 0.07 0.12 0.35 -0.75 4.49 4.28 1xcgE1 SER 851 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 1xcgE1 SER 851 HB3 0.04 0.08 0.12 -0.04 3.93 4.13 1xcgE1 ARG 852 H 0.09 0.11 -0.17 -0.55 8.46 7.93 1xcgE1 ARG 852 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1xcgE1 ARG 852 HB2 0.06 -0.00 0.10 -0.04 1.90 2.02 1xcgE1 ARG 852 HB3 0.09 0.02 0.09 -0.04 1.80 1.96 1xcgE1 ARG 852 HG2 0.10 0.02 -0.17 -0.04 1.67 1.58 1xcgE1 ARG 852 HG3 0.07 -0.03 0.05 -0.04 1.67 1.73 1xcgE1 ARG 852 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1xcgE1 ARG 852 HD3 0.04 0.05 -0.01 -0.04 3.22 3.27 1xcgE1 PHE 853 H 0.25 0.14 -0.13 -0.55 8.34 8.05 1xcgE1 PHE 853 HA 0.14 0.06 0.55 -0.75 4.62 4.61 1xcgE1 PHE 853 HB2 0.04 0.03 0.12 -0.04 3.15 3.30 1xcgE1 PHE 853 HB3 0.06 0.16 0.05 -0.04 3.06 3.29 1xcgE1 PHE 853 HD2 0.03 0.04 -0.18 -0.04 7.28 7.13 1xcgE1 PHE 853 HE2 0.07 0.02 -0.04 -0.04 7.38 7.38 1xcgE1 PHE 853 HZ 0.15 -0.04 -0.04 -0.04 7.32 7.35 1xcgE1 GLN 854 H 0.17 0.56 -0.06 -0.55 8.47 8.60 1xcgE1 GLN 854 HA 0.03 -0.01 0.51 -0.75 4.36 4.14 1xcgE1 GLN 854 HB2 0.10 0.36 0.18 -0.04 2.15 2.75 1xcgE1 GLN 854 HB3 0.07 -0.01 0.17 -0.04 2.02 2.20 1xcgE1 GLN 854 HG2 0.02 -0.10 -0.05 -0.04 2.40 2.23 1xcgE1 GLN 854 HG3 0.05 0.05 0.02 -0.04 2.39 2.47 1xcgE1 GLN 854 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 1xcgE1 GLN 854 HE22 0.05 0.15 -0.01 -0.04 7.69 7.84 1xcgE1 LEU 855 H 0.06 0.67 -0.04 -0.55 8.37 8.52 1xcgE1 LEU 855 HA -0.00 0.00 0.43 -0.75 4.35 4.03 1xcgE1 LEU 855 HB2 0.05 0.17 0.21 -0.04 1.64 2.04 1xcgE1 LEU 855 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.60 1xcgE1 LEU 855 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1xcgE1 LEU 855 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1xcgE1 LEU 855 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1xcgE1 PHE 856 H 0.13 0.60 -0.05 -0.55 8.34 8.47 1xcgE1 PHE 856 HA -0.06 0.00 0.45 -0.75 4.62 4.26 1xcgE1 PHE 856 HB2 -0.03 0.00 0.12 -0.04 3.15 3.21 1xcgE1 PHE 856 HB3 -0.14 0.09 0.21 -0.04 3.06 3.17 1xcgE1 PHE 856 HD2 -0.25 0.03 -0.06 -0.04 7.28 6.96 1xcgE1 PHE 856 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1xcgE1 PHE 856 HZ -0.00 0.10 0.09 -0.04 7.32 7.46 1xcgE1 MET 857 H -0.16 0.54 -0.25 -0.55 8.47 8.06 1xcgE1 MET 857 HA -0.37 -0.00 0.49 -0.75 4.52 3.88 1xcgE1 MET 857 HB2 -0.16 0.18 0.18 -0.04 2.15 2.31 1xcgE1 MET 857 HB3 -0.07 -0.10 0.03 -0.04 2.03 1.85 1xcgE1 MET 857 HG2 -0.64 0.04 0.04 -0.04 2.63 2.03 1xcgE1 MET 857 HG3 -0.53 0.01 0.01 -0.04 2.56 2.00 1xcgE1 MET 857 HE3 0.43 0.00 -0.03 -0.04 2.10 2.47 1xcgE1 GLN 858 H -0.10 0.51 -0.07 -0.55 8.47 8.26 1xcgE1 GLN 858 HA -0.05 0.01 0.45 -0.75 4.36 4.02 1xcgE1 GLN 858 HB2 -0.05 0.10 0.19 -0.04 2.15 2.35 1xcgE1 GLN 858 HB3 -0.04 -0.03 -0.03 -0.04 2.02 1.88 1xcgE1 GLN 858 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.32 1xcgE1 GLN 858 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 1xcgE1 GLN 858 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1xcgE1 GLN 858 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1xcgE1 GLU 859 H -0.15 0.57 -0.10 -0.55 8.60 8.37 1xcgE1 GLU 859 HA -0.10 0.02 0.45 -0.75 4.29 3.90 1xcgE1 GLU 859 HB2 -0.10 0.04 0.12 -0.04 2.09 2.12 1xcgE1 GLU 859 HB3 -0.24 0.12 0.17 -0.04 1.99 2.00 1xcgE1 GLU 859 HG2 -0.11 -0.01 -0.13 -0.04 2.34 2.06 1xcgE1 GLU 859 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.21 1xcgE1 ALA 860 H -0.51 0.63 -0.03 -0.55 8.40 7.94 1xcgE1 ALA 860 HA -0.38 0.01 0.44 -0.75 4.34 3.67 1xcgE1 ALA 860 HB3 -0.95 0.00 0.11 -0.04 1.41 0.53 1xcgE1 GLU 861 H -0.14 0.64 -0.14 -0.55 8.60 8.41 1xcgE1 GLU 861 HA 0.10 0.04 0.44 -0.75 4.29 4.11 1xcgE1 GLU 861 HB2 0.02 0.11 0.09 -0.04 2.09 2.27 1xcgE1 GLU 861 HB3 0.08 -0.03 0.08 -0.04 1.99 2.08 1xcgE1 GLU 861 HG2 0.40 -0.10 0.08 -0.04 2.34 2.68 1xcgE1 GLU 861 HG3 0.18 0.17 0.13 -0.04 2.34 2.79 1xcgE1 SER 862 H -0.07 0.30 -0.69 -0.55 8.46 7.45 1xcgE1 SER 862 HA -0.01 0.10 0.77 -0.75 4.49 4.60 1xcgE1 SER 862 HB2 -0.03 -0.11 0.10 -0.04 3.95 3.87 1xcgE1 SER 862 HB3 -0.04 0.24 0.08 -0.04 3.93 4.17 1xcgE1 HIS 863 H 0.02 0.39 -0.23 -0.55 8.41 8.05 1xcgE1 HIS 863 HA -0.06 0.09 0.64 -0.75 4.63 4.55 1xcgE1 HIS 863 HB2 -0.14 0.13 0.20 -0.04 3.26 3.42 1xcgE1 HIS 863 HB3 -0.09 -0.02 0.12 -0.04 3.20 3.16 1xcgE1 HIS 863 HD2 -0.08 0.06 0.05 -0.04 6.97 6.95 1xcgE1 HIS 863 HE1 -0.02 0.01 0.03 -0.04 7.75 7.72 1xcgE1 PRO 864 HA 0.00 0.09 0.48 -0.51 4.44 4.51 1xcgE1 PRO 864 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 1xcgE1 PRO 864 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1xcgE1 PRO 864 HG2 -0.33 -0.01 0.12 -0.04 2.03 1.77 1xcgE1 PRO 864 HG3 -0.19 0.06 0.11 -0.04 2.03 1.98 1xcgE1 PRO 864 HD2 -0.81 0.07 0.30 -0.04 3.68 3.19 1xcgE1 PRO 864 HD3 -0.22 0.26 0.24 -0.04 3.65 3.89 1xcgE1 GLN 865 H 0.58 0.13 -0.18 -0.55 8.47 8.45 1xcgE1 GLN 865 HA 0.10 0.08 0.35 -0.75 4.36 4.14 1xcgE1 GLN 865 HB2 0.16 -0.01 0.04 -0.04 2.15 2.30 1xcgE1 GLN 865 HB3 0.02 0.03 -0.00 -0.04 2.02 2.02 1xcgE1 GLN 865 HG2 0.06 0.03 0.04 -0.04 2.40 2.48 1xcgE1 GLN 865 HG3 0.14 -0.03 0.01 -0.04 2.39 2.47 1xcgE1 GLN 865 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.85 1xcgE1 GLN 865 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.58 1xcgE1 CYS 866 H 0.13 0.44 -0.62 -0.55 8.50 7.91 1xcgE1 CYS 866 HA 0.11 0.07 0.65 -0.75 4.58 4.66 1xcgE1 CYS 866 HB2 0.09 0.25 0.01 -0.04 2.97 3.29 1xcgE1 CYS 866 HB3 0.13 0.19 0.12 -0.04 2.97 3.36 1xcgE1 ARG 867 H 0.07 0.57 -0.22 -0.55 8.46 8.32 1xcgE1 ARG 867 HA 0.04 0.07 0.33 -0.75 4.34 4.02 1xcgE1 ARG 867 HB2 0.04 0.06 -0.03 -0.04 1.90 1.93 1xcgE1 ARG 867 HB3 0.03 -0.04 0.14 -0.04 1.80 1.89 1xcgE1 ARG 867 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1xcgE1 ARG 867 HG3 0.05 0.09 -0.27 -0.04 1.67 1.50 1xcgE1 ARG 867 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1xcgE1 ARG 867 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1xcgE1 ARG 868 H 0.04 0.16 -0.24 -0.55 8.46 7.87 1xcgE1 ARG 868 HA 0.03 0.09 0.22 -0.75 4.34 3.92 1xcgE1 ARG 868 HB2 0.02 0.14 -0.06 -0.04 1.90 1.96 1xcgE1 ARG 868 HB3 0.02 -0.05 0.15 -0.04 1.80 1.88 1xcgE1 ARG 868 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1xcgE1 ARG 868 HG3 0.02 -0.07 -0.22 -0.04 1.67 1.36 1xcgE1 ARG 868 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1xcgE1 ARG 868 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1xcgE1 LEU 869 H 0.05 0.55 -0.55 -0.55 8.37 7.88 1xcgE1 LEU 869 HA 0.03 0.07 0.89 -0.75 4.35 4.59 1xcgE1 LEU 869 HB2 0.05 0.27 0.06 -0.04 1.64 1.98 1xcgE1 LEU 869 HB3 0.03 -0.12 -0.05 -0.04 1.64 1.47 1xcgE1 LEU 869 HG 0.03 0.17 -0.11 -0.04 1.64 1.69 1xcgE1 LEU 869 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1xcgE1 LEU 869 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1xcgE1 GLN 870 H 0.03 0.07 0.12 -0.55 8.47 8.14 1xcgE1 GLN 870 HA 0.09 0.29 0.78 -0.75 4.36 4.76 1xcgE1 GLN 870 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1xcgE1 GLN 870 HB3 0.02 -0.10 0.13 -0.04 2.02 2.04 1xcgE1 GLN 870 HG2 0.04 0.08 -0.02 -0.04 2.40 2.47 1xcgE1 GLN 870 HG3 0.03 0.07 -0.08 -0.04 2.39 2.37 1xcgE1 GLN 870 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1xcgE1 GLN 870 HE22 0.02 0.06 -0.04 -0.04 7.69 7.69 1xcgE1 LEU 871 H -0.01 0.24 0.14 -0.55 8.37 8.19 1xcgE1 LEU 871 HA -0.45 0.10 0.39 -0.75 4.35 3.62 1xcgE1 LEU 871 HB2 -0.40 0.07 0.15 -0.04 1.64 1.42 1xcgE1 LEU 871 HB3 -0.15 -0.00 0.08 -0.04 1.64 1.53 1xcgE1 LEU 871 HG -1.02 0.04 0.01 -0.04 1.64 0.63 1xcgE1 LEU 871 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.79 1xcgE1 LEU 871 HD23 -0.26 -0.01 0.02 -0.04 0.89 0.61 1xcgE1 ARG 872 H -0.05 0.11 -0.17 -0.55 8.46 7.80 1xcgE1 ARG 872 HA -0.06 0.09 0.33 -0.75 4.34 3.95 1xcgE1 ARG 872 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1xcgE1 ARG 872 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 1xcgE1 ARG 872 HG2 -0.01 -0.14 -0.02 -0.04 1.67 1.46 1xcgE1 ARG 872 HG3 -0.01 0.06 -0.15 -0.04 1.67 1.53 1xcgE1 ARG 872 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 1xcgE1 ARG 872 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 1xcgE1 ASP 873 H -0.02 0.12 -0.44 -0.55 8.40 7.52 1xcgE1 ASP 873 HA 0.00 0.12 0.70 -0.75 4.63 4.70 1xcgE1 ASP 873 HB2 0.02 0.11 0.02 -0.04 2.71 2.82 1xcgE1 ASP 873 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1xcgE1 LEU 874 H -0.03 0.39 -0.07 -0.55 8.37 8.12 1xcgE1 LEU 874 HA 0.03 0.13 0.64 -0.75 4.35 4.40 1xcgE1 LEU 874 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.61 1xcgE1 LEU 874 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.55 1xcgE1 LEU 874 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 1xcgE1 LEU 874 HD13 0.14 -0.00 -0.13 -0.04 0.93 0.89 1xcgE1 LEU 874 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 1xcgE1 ILE 875 H -0.01 0.62 0.06 -0.55 8.25 8.38 1xcgE1 ILE 875 HA 0.18 0.03 0.35 -0.75 4.18 3.98 1xcgE1 ILE 875 HB -0.01 0.04 0.12 -0.04 1.89 1.99 1xcgE1 ILE 875 HG12 0.05 -0.01 0.11 -0.04 1.49 1.61 1xcgE1 ILE 875 HG13 0.33 -0.06 0.09 -0.04 1.21 1.53 1xcgE1 ILE 875 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.75 1xcgE1 ILE 875 HD13 -0.38 0.04 0.02 -0.04 0.88 0.52 1xcgE1 ILE 876 H 0.05 0.22 -0.59 -0.55 8.25 7.38 1xcgE1 ILE 876 HA 0.10 0.09 0.56 -0.75 4.18 4.17 1xcgE1 ILE 876 HB 0.02 0.06 0.04 -0.04 1.89 1.96 1xcgE1 ILE 876 HG12 0.03 -0.02 0.03 -0.04 1.49 1.48 1xcgE1 ILE 876 HG13 0.04 -0.08 0.15 -0.04 1.21 1.27 1xcgE1 ILE 876 HG23 0.02 0.01 -0.12 -0.04 0.93 0.81 1xcgE1 ILE 876 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 1xcgE1 SER 877 H 0.11 0.47 -0.43 -0.55 8.46 8.06 1xcgE1 SER 877 HA 0.07 0.04 0.22 -0.75 4.49 4.06 1xcgE1 SER 877 HB2 0.16 -0.04 0.06 -0.04 3.95 4.09 1xcgE1 SER 877 HB3 0.08 0.11 0.13 -0.04 3.93 4.21 1xcgE1 GLU 878 H 0.18 0.24 -0.23 -0.55 8.60 8.24 1xcgE1 GLU 878 HA 0.12 0.06 0.51 -0.75 4.29 4.22 1xcgE1 GLU 878 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1xcgE1 GLU 878 HB3 0.18 0.04 0.09 -0.04 1.99 2.26 1xcgE1 GLU 878 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.25 1xcgE1 GLU 878 HG3 0.11 0.00 -0.15 -0.04 2.34 2.26 1xcgE1 MET 879 H 0.13 0.19 -0.10 -0.55 8.47 8.14 1xcgE1 MET 879 HA 0.06 0.02 0.42 -0.75 4.52 4.26 1xcgE1 MET 879 HB2 0.08 -0.01 0.12 -0.04 2.15 2.30 1xcgE1 MET 879 HB3 0.05 0.13 0.13 -0.04 2.03 2.30 1xcgE1 MET 879 HG2 0.03 -0.04 0.03 -0.04 2.63 2.61 1xcgE1 MET 879 HG3 0.03 0.01 -0.00 -0.04 2.56 2.56 1xcgE1 MET 879 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1xcgE1 GLN 880 H 0.02 0.40 -0.23 -0.55 8.47 8.12 1xcgE1 GLN 880 HA -0.02 0.02 0.34 -0.75 4.36 3.94 1xcgE1 GLN 880 HB2 -0.00 0.06 0.06 -0.04 2.15 2.23 1xcgE1 GLN 880 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 1xcgE1 GLN 880 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 1xcgE1 GLN 880 HG3 0.02 0.24 -0.04 -0.04 2.39 2.58 1xcgE1 GLN 880 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1xcgE1 GLN 880 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1xcgE1 ARG 881 H -0.12 0.72 -0.05 -0.55 8.46 8.46 1xcgE1 ARG 881 HA -0.27 0.01 0.47 -0.75 4.34 3.80 1xcgE1 ARG 881 HB2 -0.62 0.03 0.14 -0.04 1.90 1.41 1xcgE1 ARG 881 HB3 -0.57 0.04 0.22 -0.04 1.80 1.45 1xcgE1 ARG 881 HG2 -0.93 -0.03 -0.00 -0.04 1.67 0.67 1xcgE1 ARG 881 HG3 -0.57 -0.03 -0.22 -0.04 1.67 0.82 1xcgE1 ARG 881 HD2 -0.40 -0.07 0.07 -0.04 3.22 2.78 1xcgE1 ARG 881 HD3 -0.23 0.04 0.03 -0.04 3.22 3.01 1xcgE1 LEU 882 H -0.11 0.56 -0.00 -0.55 8.37 8.27 1xcgE1 LEU 882 HA 0.06 -0.04 0.47 -0.75 4.35 4.10 1xcgE1 LEU 882 HB2 0.03 0.22 0.20 -0.04 1.64 2.04 1xcgE1 LEU 882 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 1xcgE1 LEU 882 HG 0.14 -0.04 0.02 -0.04 1.64 1.71 1xcgE1 LEU 882 HD13 0.27 0.00 0.02 -0.04 0.93 1.18 1xcgE1 LEU 882 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1xcgE1 THR 883 H -0.07 0.43 -0.28 -0.55 8.28 7.81 1xcgE1 THR 883 HA -0.03 0.01 0.42 -0.75 4.39 4.04 1xcgE1 THR 883 HB -0.03 -0.08 0.11 -0.04 4.32 4.27 1xcgE1 THR 883 HG23 -0.02 0.07 0.04 -0.04 1.22 1.28 1xcgE1 LYS 884 H -0.21 0.57 -0.34 -0.55 8.42 7.88 1xcgE1 LYS 884 HA -0.06 0.07 0.67 -0.75 4.32 4.25 1xcgE1 LYS 884 HB2 -0.18 0.03 0.04 -0.04 1.87 1.71 1xcgE1 LYS 884 HB3 -0.06 -0.10 0.10 -0.04 1.79 1.69 1xcgE1 LYS 884 HG2 -0.14 0.34 0.19 -0.04 1.46 1.80 1xcgE1 LYS 884 HG3 -0.13 -0.06 0.04 -0.04 1.46 1.27 1xcgE1 LYS 884 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.58 1xcgE1 LYS 884 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 1xcgE1 LYS 884 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.84 1xcgE1 LYS 884 HE3 -0.05 0.01 -0.27 -0.04 2.99 2.65 1xcgE1 TYR 885 H -0.22 0.41 -0.11 -0.55 8.29 7.83 1xcgE1 TYR 885 HA 0.07 -0.03 0.34 -0.75 4.56 4.19 1xcgE1 TYR 885 HB2 -0.20 0.22 0.19 -0.04 3.06 3.23 1xcgE1 TYR 885 HB3 -0.30 -0.08 0.03 -0.04 2.98 2.59 1xcgE1 TYR 885 HD2 0.15 -0.01 0.06 -0.04 7.15 7.30 1xcgE1 TYR 885 HE2 0.41 -0.02 -0.06 -0.04 6.85 7.14 1xcgE1 PRO 886 HA -0.03 -0.02 0.38 -0.51 4.44 4.27 1xcgE1 PRO 886 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.26 1xcgE1 PRO 886 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1xcgE1 PRO 886 HG2 -0.03 0.09 -0.01 -0.04 2.03 2.04 1xcgE1 PRO 886 HG3 -0.07 -0.03 -0.11 -0.04 2.03 1.78 1xcgE1 PRO 886 HD2 -0.01 0.30 -0.34 -0.04 3.68 3.58 1xcgE1 PRO 886 HD3 0.02 0.25 0.11 -0.04 3.65 3.98 1xcgE1 LEU 887 H 0.00 0.31 -0.36 -0.55 8.37 7.78 1xcgE1 LEU 887 HA -0.00 -0.00 0.45 -0.75 4.35 4.04 1xcgE1 LEU 887 HB2 -0.01 0.18 0.20 -0.04 1.64 1.97 1xcgE1 LEU 887 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.56 1xcgE1 LEU 887 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1xcgE1 LEU 887 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1xcgE1 LEU 887 HD23 -0.02 0.05 0.03 -0.04 0.89 0.91 1xcgE1 LEU 888 H 0.05 0.82 0.08 -0.55 8.37 8.77 1xcgE1 LEU 888 HA 0.04 0.00 0.51 -0.75 4.35 4.14 1xcgE1 LEU 888 HB2 0.15 0.15 0.14 -0.04 1.64 2.05 1xcgE1 LEU 888 HB3 0.14 -0.06 -0.03 -0.04 1.64 1.64 1xcgE1 LEU 888 HG 0.10 -0.05 -0.02 -0.04 1.64 1.63 1xcgE1 LEU 888 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1xcgE1 LEU 888 HD23 0.07 0.03 -0.12 -0.04 0.89 0.82 1xcgE1 LEU 889 H 0.07 0.69 -0.15 -0.55 8.37 8.42 1xcgE1 LEU 889 HA 0.04 -0.02 0.46 -0.75 4.35 4.08 1xcgE1 LEU 889 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 1xcgE1 LEU 889 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1xcgE1 LEU 889 HG 0.15 0.07 -0.03 -0.04 1.64 1.79 1xcgE1 LEU 889 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 1xcgE1 LEU 889 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 1xcgE1 GLU 890 H -0.01 0.90 0.12 -0.55 8.60 9.07 1xcgE1 GLU 890 HA -0.04 -0.05 0.44 -0.75 4.29 3.89 1xcgE1 GLU 890 HB2 -0.02 0.23 0.24 -0.04 2.09 2.50 1xcgE1 GLU 890 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.88 1xcgE1 GLU 890 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 1xcgE1 GLU 890 HG3 -0.03 -0.07 0.09 -0.04 2.34 2.29 1xcgE1 SER 891 H -0.01 0.37 -0.64 -0.55 8.46 7.63 1xcgE1 SER 891 HA -0.08 0.04 0.53 -0.75 4.49 4.24 1xcgE1 SER 891 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1xcgE1 SER 891 HB3 0.01 0.18 0.15 -0.04 3.93 4.24 1xcgE1 ILE 892 H -0.01 0.42 -0.01 -0.55 8.25 8.10 1xcgE1 ILE 892 HA 0.02 0.06 0.61 -0.75 4.18 4.12 1xcgE1 ILE 892 HB -0.01 0.05 0.16 -0.04 1.89 2.05 1xcgE1 ILE 892 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.31 1xcgE1 ILE 892 HG13 -0.00 0.14 0.01 -0.04 1.21 1.32 1xcgE1 ILE 892 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.74 1xcgE1 ILE 892 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 1xcgE1 ILE 893 H -0.05 0.70 -0.06 -0.55 8.25 8.28 1xcgE1 ILE 893 HA -0.09 -0.06 0.35 -0.75 4.18 3.62 1xcgE1 ILE 893 HB -0.08 0.15 0.09 -0.04 1.89 2.00 1xcgE1 ILE 893 HG12 -0.37 -0.09 -0.06 -0.04 1.49 0.93 1xcgE1 ILE 893 HG13 -0.12 -0.01 -0.02 -0.04 1.21 1.01 1xcgE1 ILE 893 HG23 -0.22 -0.02 -0.11 -0.04 0.93 0.53 1xcgE1 ILE 893 HD13 -0.10 0.01 -0.36 -0.04 0.88 0.39 1xcgE1 LYS 894 H -0.10 0.35 -0.39 -0.55 8.42 7.73 1xcgE1 LYS 894 HA -0.07 -0.00 0.38 -0.75 4.32 3.87 1xcgE1 LYS 894 HB2 -0.15 0.08 0.15 -0.04 1.87 1.91 1xcgE1 LYS 894 HB3 -0.41 0.15 0.11 -0.04 1.79 1.60 1xcgE1 LYS 894 HG2 -0.40 -0.02 -0.13 -0.04 1.46 0.87 1xcgE1 LYS 894 HG3 -0.15 -0.05 0.06 -0.04 1.46 1.28 1xcgE1 LYS 894 HD2 -0.18 0.02 0.01 -0.04 1.69 1.50 1xcgE1 LYS 894 HD3 -0.45 -0.00 -0.03 -0.04 1.68 1.16 1xcgE1 LYS 894 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.84 1xcgE1 LYS 894 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 1xcgE1 HIS 895 H -0.07 0.35 -0.45 -0.55 8.41 7.69 1xcgE1 HIS 895 HA -0.01 0.10 0.76 -0.75 4.63 4.73 1xcgE1 HIS 895 HB2 -0.05 0.07 0.10 -0.04 3.26 3.34 1xcgE1 HIS 895 HB3 -0.05 0.07 0.25 -0.04 3.20 3.43 1xcgE1 HIS 895 HD2 -0.05 0.12 -0.08 -0.04 6.97 6.92 1xcgE1 HIS 895 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1xcgE1 THR 896 H 0.06 0.48 -0.41 -0.55 8.28 7.86 1xcgE1 THR 896 HA 0.05 0.05 0.82 -0.75 4.39 4.55 1xcgE1 THR 896 HB 0.10 0.10 0.08 -0.04 4.32 4.56 1xcgE1 THR 896 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 1xcgE1 GLU 897 H 0.04 0.08 0.09 -0.55 8.60 8.27 1xcgE1 GLU 897 HA 0.01 0.07 0.52 -0.75 4.29 4.13 1xcgE1 GLU 897 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1xcgE1 GLU 897 HB3 0.02 -0.07 0.17 -0.04 1.99 2.06 1xcgE1 GLU 897 HG2 0.00 -0.08 -0.03 -0.04 2.34 2.19 1xcgE1 GLU 897 HG3 -0.01 0.20 -0.30 -0.04 2.34 2.19 1xcgE1 GLY 898 H -0.06 0.13 0.20 -0.55 8.43 8.16 1xcgE1 GLY 898 HA2 -0.45 0.02 0.33 -0.51 4.01 3.40 1xcgE1 GLY 898 HA3 -0.30 0.10 0.34 -0.51 4.01 3.63 1xcgE1 GLY 899 H -0.32 0.15 0.15 -0.55 8.43 7.86 1xcgE1 GLY 899 HA2 -0.07 0.03 0.36 -0.51 4.01 3.82 1xcgE1 GLY 899 HA3 -0.07 0.11 0.41 -0.51 4.01 3.95 1xcgE1 THR 900 H -0.01 0.05 -0.44 -0.55 8.28 7.33 1xcgE1 THR 900 HA 0.01 0.29 0.86 -0.75 4.39 4.79 1xcgE1 THR 900 HB 0.02 -0.11 0.19 -0.04 4.32 4.38 1xcgE1 THR 900 HG23 0.00 0.09 -0.18 -0.04 1.22 1.09 1xcgE1 SER 901 H 0.03 0.18 0.17 -0.55 8.46 8.29 1xcgE1 SER 901 HA 0.03 0.17 0.40 -0.75 4.49 4.34 1xcgE1 SER 901 HB2 0.02 0.09 0.07 -0.04 3.95 4.08 1xcgE1 SER 901 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 1xcgE1 GLU 902 H 0.03 0.12 0.08 -0.55 8.60 8.29 1xcgE1 GLU 902 HA 0.03 0.04 0.52 -0.75 4.29 4.12 1xcgE1 GLU 902 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1xcgE1 GLU 902 HB3 0.03 0.04 0.13 -0.04 1.99 2.16 1xcgE1 GLU 902 HG2 0.02 0.12 -0.03 -0.04 2.34 2.42 1xcgE1 GLU 902 HG3 0.02 0.07 -0.35 -0.04 2.34 2.04 1xcgE1 HIS 903 H 0.13 0.09 -0.40 -0.55 8.41 7.68 1xcgE1 HIS 903 HA 0.00 0.10 0.35 -0.75 4.63 4.33 1xcgE1 HIS 903 HB2 -0.00 0.21 -0.01 -0.04 3.26 3.42 1xcgE1 HIS 903 HB3 -0.00 0.03 0.05 -0.04 3.20 3.24 1xcgE1 HIS 903 HD2 -0.01 0.21 -0.15 -0.04 6.97 6.97 1xcgE1 HIS 903 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1xcgE1 GLU 904 H 0.13 0.43 -0.09 -0.55 8.60 8.52 1xcgE1 GLU 904 HA 0.11 0.04 0.39 -0.75 4.29 4.08 1xcgE1 GLU 904 HB2 0.07 0.13 0.14 -0.04 2.09 2.39 1xcgE1 GLU 904 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 1xcgE1 GLU 904 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1xcgE1 GLU 904 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1xcgE1 LYS 905 H 0.03 0.58 -0.20 -0.55 8.42 8.28 1xcgE1 LYS 905 HA 0.01 0.04 0.46 -0.75 4.32 4.07 1xcgE1 LYS 905 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 1xcgE1 LYS 905 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.70 1xcgE1 LYS 905 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1xcgE1 LYS 905 HG3 0.02 0.02 0.02 -0.04 1.46 1.47 1xcgE1 LYS 905 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1xcgE1 LYS 905 HD3 0.02 -0.08 -0.15 -0.04 1.68 1.42 1xcgE1 LYS 905 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 1xcgE1 LYS 905 HE3 0.01 0.06 -0.06 -0.04 2.99 2.96 1xcgE1 LEU 906 H -0.04 0.50 -0.14 -0.55 8.37 8.14 1xcgE1 LEU 906 HA -0.00 0.02 0.60 -0.75 4.35 4.21 1xcgE1 LEU 906 HB2 -0.19 0.13 0.15 -0.04 1.64 1.68 1xcgE1 LEU 906 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.52 1xcgE1 LEU 906 HG -0.03 0.19 0.05 -0.04 1.64 1.81 1xcgE1 LEU 906 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1xcgE1 LEU 906 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.76 1xcgE1 CYS 907 H -0.12 0.61 -0.05 -0.55 8.50 8.39 1xcgE1 CYS 907 HA -0.08 0.02 0.45 -0.75 4.58 4.22 1xcgE1 CYS 907 HB2 -0.01 0.17 0.18 -0.04 2.97 3.27 1xcgE1 CYS 907 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.93 1xcgE1 ARG 908 H -0.01 0.36 -0.27 -0.55 8.46 7.99 1xcgE1 ARG 908 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1xcgE1 ARG 908 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 1xcgE1 ARG 908 HB3 0.00 0.07 0.17 -0.04 1.80 2.00 1xcgE1 ARG 908 HG2 0.01 0.01 -0.16 -0.04 1.67 1.50 1xcgE1 ARG 908 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.52 1xcgE1 ARG 908 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 1xcgE1 ARG 908 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1xcgE1 ALA 909 H 0.01 0.44 -0.13 -0.55 8.40 8.18 1xcgE1 ALA 909 HA 0.05 0.04 0.32 -0.75 4.34 3.99 1xcgE1 ALA 909 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1xcgE1 ARG 910 H -0.02 0.61 -0.19 -0.55 8.46 8.31 1xcgE1 ARG 910 HA -0.08 0.00 0.52 -0.75 4.34 4.03 1xcgE1 ARG 910 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1xcgE1 ARG 910 HB3 -0.04 0.11 0.14 -0.04 1.80 1.97 1xcgE1 ARG 910 HG2 -0.04 -0.04 -0.10 -0.04 1.67 1.45 1xcgE1 ARG 910 HG3 -0.03 0.03 0.10 -0.04 1.67 1.72 1xcgE1 ARG 910 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1xcgE1 ARG 910 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1xcgE1 ASP 911 H -0.03 0.51 -0.16 -0.55 8.40 8.17 1xcgE1 ASP 911 HA -0.03 0.00 0.40 -0.75 4.63 4.24 1xcgE1 ASP 911 HB2 -0.02 0.11 0.23 -0.04 2.71 3.00 1xcgE1 ASP 911 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.64 1xcgE1 GLN 912 H -0.04 0.54 -0.18 -0.55 8.47 8.25 1xcgE1 GLN 912 HA -0.03 0.00 0.54 -0.75 4.36 4.11 1xcgE1 GLN 912 HB2 -0.01 0.04 0.19 -0.04 2.15 2.32 1xcgE1 GLN 912 HB3 -0.02 0.18 0.16 -0.04 2.02 2.31 1xcgE1 GLN 912 HG2 -0.01 0.11 0.04 -0.04 2.40 2.50 1xcgE1 GLN 912 HG3 -0.00 -0.09 0.03 -0.04 2.39 2.29 1xcgE1 GLN 912 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1xcgE1 GLN 912 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1xcgE1 CYS 913 H -0.16 0.59 -0.04 -0.55 8.50 8.34 1xcgE1 CYS 913 HA -0.31 0.00 0.55 -0.75 4.58 4.08 1xcgE1 CYS 913 HB2 -0.24 0.14 0.24 -0.04 2.97 3.07 1xcgE1 CYS 913 HB3 -0.26 -0.03 0.00 -0.04 2.97 2.64 1xcgE1 ARG 914 H -0.08 0.57 -0.12 -0.55 8.46 8.27 1xcgE1 ARG 914 HA -0.04 0.03 0.58 -0.75 4.34 4.15 1xcgE1 ARG 914 HB2 -0.04 0.20 0.16 -0.04 1.90 2.17 1xcgE1 ARG 914 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.73 1xcgE1 ARG 914 HG2 -0.04 -0.04 0.06 -0.04 1.67 1.60 1xcgE1 ARG 914 HG3 -0.04 0.12 0.03 -0.04 1.67 1.74 1xcgE1 ARG 914 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 1xcgE1 ARG 914 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.16 1xcgE1 GLU 915 H -0.04 0.30 -0.39 -0.55 8.60 7.92 1xcgE1 GLU 915 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1xcgE1 GLU 915 HB2 -0.02 0.16 0.26 -0.04 2.09 2.45 1xcgE1 GLU 915 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 1xcgE1 GLU 915 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1xcgE1 GLU 915 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1xcgE1 ILE 916 H -0.04 0.67 0.10 -0.55 8.25 8.42 1xcgE1 ILE 916 HA -0.01 -0.00 0.49 -0.75 4.18 3.90 1xcgE1 ILE 916 HB -0.07 0.14 0.24 -0.04 1.89 2.15 1xcgE1 ILE 916 HG12 -0.08 -0.04 0.09 -0.04 1.49 1.42 1xcgE1 ILE 916 HG13 -0.06 0.11 0.11 -0.04 1.21 1.32 1xcgE1 ILE 916 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1xcgE1 ILE 916 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.82 1xcgE1 LEU 917 H -0.01 0.51 -0.20 -0.55 8.37 8.13 1xcgE1 LEU 917 HA 0.04 -0.02 0.52 -0.75 4.35 4.13 1xcgE1 LEU 917 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 1xcgE1 LEU 917 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.54 1xcgE1 LEU 917 HG -0.01 0.07 0.02 -0.04 1.64 1.67 1xcgE1 LEU 917 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1xcgE1 LEU 917 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.71 1xcgE1 LYS 918 H 0.02 0.61 -0.07 -0.55 8.42 8.42 1xcgE1 LYS 918 HA 0.01 -0.02 0.55 -0.75 4.32 4.11 1xcgE1 LYS 918 HB2 0.03 0.13 0.30 -0.04 1.87 2.28 1xcgE1 LYS 918 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.73 1xcgE1 LYS 918 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1xcgE1 LYS 918 HG3 -0.00 0.06 0.06 -0.04 1.46 1.54 1xcgE1 LYS 918 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1xcgE1 LYS 918 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1xcgE1 LYS 918 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1xcgE1 LYS 918 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xcgE1 TYR 919 H 0.16 0.55 -0.19 -0.55 8.29 8.26 1xcgE1 TYR 919 HA -0.01 0.01 0.45 -0.75 4.56 4.25 1xcgE1 TYR 919 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 1xcgE1 TYR 919 HB3 -0.00 0.17 0.22 -0.04 2.98 3.32 1xcgE1 TYR 919 HD2 0.00 0.04 -0.15 -0.04 7.15 7.00 1xcgE1 TYR 919 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 1xcgE1 VAL 920 H 0.16 0.51 -0.02 -0.55 8.24 8.34 1xcgE1 VAL 920 HA 0.11 0.02 0.56 -0.75 4.13 4.06 1xcgE1 VAL 920 HB 0.08 0.07 0.18 -0.04 2.12 2.41 1xcgE1 VAL 920 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.89 1xcgE1 VAL 920 HG23 0.16 0.05 0.04 -0.04 0.95 1.16 1xcgE1 ASN 921 H 0.03 0.68 -0.02 -0.55 8.53 8.67 1xcgE1 ASN 921 HA -0.01 -0.03 0.45 -0.75 4.76 4.42 1xcgE1 ASN 921 HB2 -0.00 0.08 0.16 -0.04 2.88 3.08 1xcgE1 ASN 921 HB3 -0.01 0.16 0.18 -0.04 2.79 3.08 1xcgE1 ASN 921 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.89 1xcgE1 ASN 921 HD22 -0.03 0.06 -0.20 -0.04 7.74 7.53 1xcgE1 GLU 922 H -0.05 0.54 -0.19 -0.55 8.60 8.35 1xcgE1 GLU 922 HA -0.07 -0.00 0.44 -0.75 4.29 3.90 1xcgE1 GLU 922 HB2 -0.08 0.11 0.16 -0.04 2.09 2.24 1xcgE1 GLU 922 HB3 -0.21 0.08 0.13 -0.04 1.99 1.94 1xcgE1 GLU 922 HG2 -0.10 -0.02 0.01 -0.04 2.34 2.20 1xcgE1 GLU 922 HG3 -0.11 -0.04 -0.01 -0.04 2.34 2.14 1xcgE1 ALA 923 H -0.15 0.53 -0.12 -0.55 8.40 8.11 1xcgE1 ALA 923 HA -0.12 -0.02 0.45 -0.75 4.34 3.89 1xcgE1 ALA 923 HB3 -0.09 0.01 0.19 -0.04 1.41 1.48 1xcgE1 VAL 924 H -0.02 0.61 0.08 -0.55 8.24 8.36 1xcgE1 VAL 924 HA -0.01 -0.01 0.53 -0.75 4.13 3.89 1xcgE1 VAL 924 HB -0.01 0.12 0.17 -0.04 2.12 2.35 1xcgE1 VAL 924 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1xcgE1 VAL 924 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 1xcgE1 LYS 925 H -0.04 0.69 -0.09 -0.55 8.42 8.43 1xcgE1 LYS 925 HA -0.03 -0.05 0.41 -0.75 4.32 3.89 1xcgE1 LYS 925 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 1xcgE1 LYS 925 HB3 -0.05 0.09 0.18 -0.04 1.79 1.97 1xcgE1 LYS 925 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 1xcgE1 LYS 925 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.39 1xcgE1 LYS 925 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 1xcgE1 LYS 925 HD3 -0.03 0.09 0.02 -0.04 1.68 1.72 1xcgE1 LYS 925 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1xcgE1 LYS 925 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1xcgE1 GLN 926 H -0.05 0.63 -0.07 -0.55 8.47 8.44 1xcgE1 GLN 926 HA -0.03 -0.00 0.40 -0.75 4.36 3.98 1xcgE1 GLN 926 HB2 -0.04 0.07 0.21 -0.04 2.15 2.33 1xcgE1 GLN 926 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.93 1xcgE1 GLN 926 HG2 -0.06 0.29 0.13 -0.04 2.40 2.72 1xcgE1 GLN 926 HG3 -0.06 -0.06 0.03 -0.04 2.39 2.26 1xcgE1 GLN 926 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 1xcgE1 GLN 926 HE22 -0.05 0.01 0.02 -0.04 7.69 7.64 1xcgE1 THR 927 H -0.02 0.63 0.14 -0.55 8.28 8.48 1xcgE1 THR 927 HA 0.02 -0.04 0.49 -0.75 4.39 4.11 1xcgE1 THR 927 HB 0.01 0.19 0.22 -0.04 4.32 4.69 1xcgE1 THR 927 HG23 0.09 -0.06 -0.12 -0.04 1.22 1.09 1xcgE1 GLU 928 H -0.02 0.65 -0.15 -0.55 8.60 8.54 1xcgE1 GLU 928 HA -0.01 -0.03 0.50 -0.75 4.29 3.99 1xcgE1 GLU 928 HB2 -0.03 0.23 0.17 -0.04 2.09 2.42 1xcgE1 GLU 928 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.84 1xcgE1 GLU 928 HG2 -0.07 -0.12 0.06 -0.04 2.34 2.17 1xcgE1 GLU 928 HG3 -0.05 0.16 0.13 -0.04 2.34 2.54 1xcgE1 ASN 929 H -0.03 0.63 -0.01 -0.55 8.53 8.58 1xcgE1 ASN 929 HA -0.08 -0.02 0.44 -0.75 4.76 4.35 1xcgE1 ASN 929 HB2 -0.03 0.12 0.23 -0.04 2.88 3.16 1xcgE1 ASN 929 HB3 -0.05 -0.15 0.05 -0.04 2.79 2.61 1xcgE1 ASN 929 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.89 1xcgE1 ASN 929 HD22 -0.03 0.02 0.09 -0.04 7.74 7.77 1xcgE1 ARG 930 H -0.01 0.59 -0.12 -0.55 8.46 8.37 1xcgE1 ARG 930 HA -0.03 0.07 0.54 -0.75 4.34 4.17 1xcgE1 ARG 930 HB2 0.02 0.12 0.22 -0.04 1.90 2.22 1xcgE1 ARG 930 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 1xcgE1 ARG 930 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1xcgE1 ARG 930 HG3 -0.01 0.09 0.07 -0.04 1.67 1.78 1xcgE1 ARG 930 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 1xcgE1 ARG 930 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.18 1xcgE1 HIS 931 H 0.10 0.51 0.04 -0.55 8.41 8.51 1xcgE1 HIS 931 HA -0.02 -0.02 0.44 -0.75 4.63 4.27 1xcgE1 HIS 931 HB2 0.01 0.06 0.19 -0.04 3.26 3.48 1xcgE1 HIS 931 HB3 -0.05 0.11 0.17 -0.04 3.20 3.38 1xcgE1 HIS 931 HD2 0.04 -0.01 0.04 -0.04 6.97 6.99 1xcgE1 HIS 931 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 1xcgE1 ARG 932 H -0.04 0.65 -0.22 -0.55 8.46 8.29 1xcgE1 ARG 932 HA -0.23 -0.01 0.43 -0.75 4.34 3.78 1xcgE1 ARG 932 HB2 -0.12 0.13 0.12 -0.04 1.90 1.99 1xcgE1 ARG 932 HB3 -0.25 0.06 0.11 -0.04 1.80 1.68 1xcgE1 ARG 932 HG2 -0.87 -0.03 -0.14 -0.04 1.67 0.59 1xcgE1 ARG 932 HG3 -0.26 -0.04 0.02 -0.04 1.67 1.35 1xcgE1 ARG 932 HD2 -0.10 -0.00 -0.08 -0.04 3.22 3.00 1xcgE1 ARG 932 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1xcgE1 LEU 933 H -0.19 0.62 -0.19 -0.55 8.37 8.07 1xcgE1 LEU 933 HA -0.32 -0.02 0.43 -0.75 4.35 3.69 1xcgE1 LEU 933 HB2 -0.08 0.18 0.25 -0.04 1.64 1.95 1xcgE1 LEU 933 HB3 -0.03 -0.12 -0.15 -0.04 1.64 1.29 1xcgE1 LEU 933 HG -0.13 0.01 0.03 -0.04 1.64 1.51 1xcgE1 LEU 933 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 1xcgE1 LEU 933 HD23 0.04 -0.05 -0.06 -0.04 0.89 0.78 1xcgE1 GLU 934 H -0.09 0.92 0.06 -0.55 8.60 8.95 1xcgE1 GLU 934 HA -0.02 -0.06 0.53 -0.75 4.29 3.99 1xcgE1 GLU 934 HB2 -0.11 0.15 0.19 -0.04 2.09 2.28 1xcgE1 GLU 934 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.82 1xcgE1 GLU 934 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1xcgE1 GLU 934 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xcgE1 GLY 935 H -0.18 0.56 -0.23 -0.55 8.43 8.04 1xcgE1 GLY 935 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.81 1xcgE1 GLY 935 HA3 -0.08 0.09 0.27 -0.51 4.01 3.78 1xcgE1 TYR 936 H 0.06 0.25 -0.41 -0.55 8.29 7.65 1xcgE1 TYR 936 HA -0.03 0.08 0.50 -0.75 4.56 4.36 1xcgE1 TYR 936 HB2 -0.01 0.10 0.16 -0.04 3.06 3.28 1xcgE1 TYR 936 HB3 -0.00 -0.10 -0.08 -0.04 2.98 2.76 1xcgE1 TYR 936 HD2 -0.01 -0.05 -0.18 -0.04 7.15 6.87 1xcgE1 TYR 936 HE2 0.04 -0.04 -0.11 -0.04 6.85 6.70 1xcgE1 GLN 937 H 0.08 0.63 -0.02 -0.55 8.47 8.62 1xcgE1 GLN 937 HA 0.06 -0.06 0.57 -0.75 4.36 4.17 1xcgE1 GLN 937 HB2 0.03 0.06 0.21 -0.04 2.15 2.42 1xcgE1 GLN 937 HB3 0.02 0.13 0.18 -0.04 2.02 2.31 1xcgE1 GLN 937 HG2 0.03 -0.05 0.08 -0.04 2.40 2.42 1xcgE1 GLN 937 HG3 0.02 0.07 0.00 -0.04 2.39 2.45 1xcgE1 GLN 937 HE21 0.04 -0.08 0.10 -0.04 6.97 6.98 1xcgE1 GLN 937 HE22 0.03 0.13 0.09 -0.04 7.69 7.90 1xcgE1 LYS 938 H 0.02 0.47 -0.12 -0.55 8.42 8.25 1xcgE1 LYS 938 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1xcgE1 LYS 938 HB2 0.00 0.14 0.05 -0.04 1.87 2.03 1xcgE1 LYS 938 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 1xcgE1 LYS 938 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 1xcgE1 LYS 938 HG3 -0.01 0.17 0.06 -0.04 1.46 1.65 1xcgE1 LYS 938 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1xcgE1 LYS 938 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1xcgE1 LYS 938 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1xcgE1 LYS 938 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1xcgE1 ARG 939 H 0.03 0.23 -0.99 -0.55 8.46 7.17 1xcgE1 ARG 939 HA -0.00 0.10 0.73 -0.75 4.34 4.42 1xcgE1 ARG 939 HB2 -0.03 0.03 0.08 -0.04 1.90 1.94 1xcgE1 ARG 939 HB3 -0.04 -0.05 0.32 -0.04 1.80 1.99 1xcgE1 ARG 939 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1xcgE1 ARG 939 HG3 0.01 -0.01 -0.45 -0.04 1.67 1.17 1xcgE1 ARG 939 HD2 -0.00 -0.12 0.02 -0.04 3.22 3.08 1xcgE1 ARG 939 HD3 0.04 0.16 -0.03 -0.04 3.22 3.35 1xcgE1 LEU 940 H 0.02 0.38 0.10 -0.55 8.37 8.32 1xcgE1 LEU 940 HA -0.00 0.22 0.76 -0.75 4.35 4.57 1xcgE1 LEU 940 HB2 0.03 0.11 0.34 -0.04 1.64 2.08 1xcgE1 LEU 940 HB3 0.03 -0.07 0.19 -0.04 1.64 1.75 1xcgE1 LEU 940 HG 0.03 0.00 -0.02 -0.04 1.64 1.61 1xcgE1 LEU 940 HD13 0.04 -0.05 -0.02 -0.04 0.93 0.87 1xcgE1 LEU 940 HD23 0.02 0.02 -0.10 -0.04 0.89 0.78 1xcgE1 ASP 941 H 0.00 0.78 0.51 -0.55 8.40 9.15 1xcgE1 ASP 941 HA 0.01 0.14 0.92 -0.75 4.63 4.95 1xcgE1 ASP 941 HB2 0.00 0.07 0.03 -0.04 2.71 2.78 1xcgE1 ASP 941 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 1xcgE1 ALA 942 H 0.02 0.28 0.01 -0.55 8.40 8.17 1xcgE1 ALA 942 HA 0.03 0.27 0.99 -0.75 4.34 4.89 1xcgE1 ALA 942 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 1xcgE1 THR 943 H 0.02 0.16 -0.13 -0.55 8.28 7.77 1xcgE1 THR 943 HA 0.02 0.25 0.98 -0.75 4.39 4.88 1xcgE1 THR 943 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1xcgE1 THR 943 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1xcgE1 ALA 944 H 0.01 0.19 0.02 -0.55 8.40 8.08 1xcgE1 ALA 944 HA 0.00 0.17 0.68 -0.75 4.34 4.44 1xcgE1 ALA 944 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 1xcgE1 LEU 945 H 0.02 0.01 -0.66 -0.55 8.37 7.20 1xcgE1 LEU 945 HA 0.03 0.10 0.74 -0.75 4.35 4.47 1xcgE1 LEU 945 HB2 0.05 -0.02 -0.15 -0.04 1.64 1.48 1xcgE1 LEU 945 HB3 0.06 0.14 -0.14 -0.04 1.64 1.66 1xcgE1 LEU 945 HG 0.09 -0.02 -0.20 -0.04 1.64 1.47 1xcgE1 LEU 945 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.75 1xcgE1 LEU 945 HD23 0.14 -0.02 -0.32 -0.04 0.89 0.65 1xcgE1 GLU 946 H 0.02 0.07 -0.10 -0.55 8.60 8.05 1xcgE1 GLU 946 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1xcgE1 GLU 946 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 1xcgE1 GLU 946 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1xcgE1 GLU 946 HG2 0.02 0.09 0.21 -0.04 2.34 2.63 1xcgE1 GLU 946 HG3 0.02 -0.10 0.29 -0.04 2.34 2.51 1xcgE1 ARG 947 H 0.01 0.05 -0.47 -0.55 8.46 7.50 1xcgE1 ARG 947 HA 0.01 0.17 0.30 -0.75 4.34 4.07 1xcgE1 ARG 947 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 1xcgE1 ARG 947 HB3 0.01 0.06 0.06 -0.04 1.80 1.89 1xcgE1 ARG 947 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 1xcgE1 ARG 947 HG3 0.01 -0.00 0.05 -0.04 1.67 1.68 1xcgE1 ARG 947 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1xcgE1 ARG 947 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1xcgE1 ALA 948 H 0.02 0.41 -0.20 -0.55 8.40 8.09 1xcgE1 ALA 948 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1xcgE1 ALA 948 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 1xcgE1 SER 949 H 0.02 0.08 0.15 -0.55 8.46 8.17 1xcgE1 SER 949 HA 0.01 0.22 0.66 -0.75 4.49 4.63 1xcgE1 SER 949 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1xcgE1 SER 949 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1xcgE1 ASN 950 H 0.04 -0.02 -0.05 -0.55 8.53 7.95 1xcgE1 ASN 950 HA 0.03 0.29 0.82 -0.75 4.76 5.15 1xcgE1 ASN 950 HB2 0.06 0.17 0.05 -0.04 2.88 3.12 1xcgE1 ASN 950 HB3 0.08 -0.16 0.11 -0.04 2.79 2.78 1xcgE1 ASN 950 HD21 0.03 -0.08 0.03 -0.04 7.03 6.97 1xcgE1 ASN 950 HD22 0.03 0.28 0.07 -0.04 7.74 8.08 1xcgE1 PRO 951 HA 0.02 0.10 0.31 -0.51 4.44 4.36 1xcgE1 PRO 951 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1xcgE1 PRO 951 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1xcgE1 PRO 951 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 1xcgE1 PRO 951 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1xcgE1 PRO 951 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1xcgE1 PRO 951 HD3 0.02 0.40 0.37 -0.04 3.65 4.39 1xcgE1 LEU 952 H 0.06 0.14 -0.15 -0.55 8.37 7.86 1xcgE1 LEU 952 HA 0.05 0.13 0.38 -0.75 4.35 4.16 1xcgE1 LEU 952 HB2 0.09 -0.04 0.08 -0.04 1.64 1.73 1xcgE1 LEU 952 HB3 0.14 0.03 -0.06 -0.04 1.64 1.71 1xcgE1 LEU 952 HG 0.06 0.02 0.05 -0.04 1.64 1.74 1xcgE1 LEU 952 HD13 0.04 0.05 0.03 -0.04 0.93 1.01 1xcgE1 LEU 952 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 1xcgE1 ALA 953 H 0.10 0.17 -0.28 -0.55 8.40 7.85 1xcgE1 ALA 953 HA 0.30 0.09 0.42 -0.75 4.34 4.39 1xcgE1 ALA 953 HB3 0.13 0.00 0.05 -0.04 1.41 1.55 1xcgE1 ALA 954 H 0.06 0.35 -0.31 -0.55 8.40 7.95 1xcgE1 ALA 954 HA 0.04 0.11 0.32 -0.75 4.34 4.06 1xcgE1 ALA 954 HB3 0.01 0.06 0.03 -0.04 1.41 1.46 1xcgE1 GLU 955 H -0.07 0.28 -0.42 -0.55 8.60 7.85 1xcgE1 GLU 955 HA -0.14 0.06 0.26 -0.75 4.29 3.72 1xcgE1 GLU 955 HB2 -0.31 -0.03 0.13 -0.04 2.09 1.83 1xcgE1 GLU 955 HB3 -0.17 0.01 0.06 -0.04 1.99 1.84 1xcgE1 GLU 955 HG2 -0.24 0.19 0.04 -0.04 2.34 2.30 1xcgE1 GLU 955 HG3 -1.21 0.00 -0.23 -0.04 2.34 0.86 1xcgE1 PHE 956 H 0.06 0.49 -0.66 -0.55 8.34 7.68 1xcgE1 PHE 956 HA 0.02 0.19 0.78 -0.75 4.62 4.86 1xcgE1 PHE 956 HB2 0.02 0.10 -0.00 -0.04 3.15 3.23 1xcgE1 PHE 956 HB3 0.02 -0.11 0.10 -0.04 3.06 3.03 1xcgE1 PHE 956 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 1xcgE1 PHE 956 HE2 0.02 0.03 -0.12 -0.04 7.38 7.27 1xcgE1 PHE 956 HZ 0.01 -0.03 -0.14 -0.04 7.32 7.13 1xcgE1 LYS 957 H 0.04 0.46 -0.08 -0.55 8.42 8.28 1xcgE1 LYS 957 HA 0.07 0.00 0.34 -0.75 4.32 3.98 1xcgE1 LYS 957 HB2 0.03 -0.09 0.07 -0.04 1.87 1.84 1xcgE1 LYS 957 HB3 0.03 0.16 0.01 -0.04 1.79 1.95 1xcgE1 LYS 957 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 1xcgE1 LYS 957 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.25 1xcgE1 LYS 957 HD2 0.01 -0.01 0.09 -0.04 1.69 1.73 1xcgE1 LYS 957 HD3 -0.00 0.09 0.05 -0.04 1.68 1.78 1xcgE1 LYS 957 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1xcgE1 LYS 957 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1xcgE1 SER 958 H 0.05 0.12 -0.57 -0.55 8.46 7.51 1xcgE1 SER 958 HA 0.04 0.14 0.77 -0.75 4.49 4.69 1xcgE1 SER 958 HB2 0.03 0.01 0.14 -0.04 3.95 4.08 1xcgE1 SER 958 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1xcgE1 LEU 959 H 0.09 0.27 -0.16 -0.55 8.37 8.03 1xcgE1 LEU 959 HA 0.17 0.06 0.14 -0.75 4.35 3.97 1xcgE1 LEU 959 HB2 0.11 0.15 0.09 -0.04 1.64 1.95 1xcgE1 LEU 959 HB3 0.07 -0.14 -0.01 -0.04 1.64 1.52 1xcgE1 LEU 959 HG 0.24 0.03 -0.04 -0.04 1.64 1.83 1xcgE1 LEU 959 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 1xcgE1 LEU 959 HD23 0.05 0.00 -0.36 -0.04 0.89 0.54 1xcgE1 ASP 960 H 0.06 0.04 -0.09 -0.55 8.40 7.86 1xcgE1 ASP 960 HA 0.04 -0.06 0.39 -0.75 4.63 4.25 1xcgE1 ASP 960 HB2 0.04 0.08 -0.09 -0.04 2.71 2.69 1xcgE1 ASP 960 HB3 0.04 0.25 0.33 -0.04 2.70 3.28 1xcgE1 LEU 961 H 0.05 0.15 0.09 -0.55 8.37 8.11 1xcgE1 LEU 961 HA 0.04 0.13 0.38 -0.75 4.35 4.15 1xcgE1 LEU 961 HB2 0.06 0.07 -0.01 -0.04 1.64 1.72 1xcgE1 LEU 961 HB3 0.06 0.03 0.04 -0.04 1.64 1.73 1xcgE1 LEU 961 HG 0.06 -0.11 -0.04 -0.04 1.64 1.51 1xcgE1 LEU 961 HD13 0.13 0.02 -0.14 -0.04 0.93 0.90 1xcgE1 LEU 961 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1xcgE1 THR 962 H 0.03 0.00 -0.32 -0.55 8.28 7.44 1xcgE1 THR 962 HA 0.01 0.12 0.33 -0.75 4.39 4.09 1xcgE1 THR 962 HB 0.02 0.03 -0.04 -0.04 4.32 4.29 1xcgE1 THR 962 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 1xcgE1 THR 963 H 0.03 0.22 -0.38 -0.55 8.28 7.60 1xcgE1 THR 963 HA 0.01 0.13 0.56 -0.75 4.39 4.34 1xcgE1 THR 963 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1xcgE1 THR 963 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1xcgE1 ARG 964 H 0.02 0.27 -0.31 -0.55 8.46 7.89 1xcgE1 ARG 964 HA 0.02 0.15 0.89 -0.75 4.34 4.65 1xcgE1 ARG 964 HB2 0.02 0.06 -0.00 -0.04 1.90 1.94 1xcgE1 ARG 964 HB3 0.02 -0.14 0.10 -0.04 1.80 1.73 1xcgE1 ARG 964 HG2 0.03 -0.05 -0.03 -0.04 1.67 1.58 1xcgE1 ARG 964 HG3 0.04 0.02 -0.34 -0.04 1.67 1.34 1xcgE1 ARG 964 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.13 1xcgE1 ARG 964 HD3 0.04 -0.10 -0.09 -0.04 3.22 3.02 1xcgE1 LYS 965 H 0.01 0.09 0.17 -0.55 8.42 8.13 1xcgE1 LYS 965 HA -0.01 0.22 0.88 -0.75 4.32 4.67 1xcgE1 LYS 965 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 1xcgE1 LYS 965 HB3 -0.01 0.01 0.00 -0.04 1.79 1.76 1xcgE1 LYS 965 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1xcgE1 LYS 965 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 1xcgE1 LYS 965 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1xcgE1 LYS 965 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1xcgE1 LYS 965 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1xcgE1 LYS 965 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1xcgE1 MET 966 H -0.02 0.18 0.10 -0.55 8.47 8.19 1xcgE1 MET 966 HA 0.01 0.05 0.67 -0.75 4.52 4.49 1xcgE1 MET 966 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 1xcgE1 MET 966 HB3 -0.03 0.00 0.04 -0.04 2.03 2.01 1xcgE1 MET 966 HG2 -0.01 -0.00 -0.33 -0.04 2.63 2.25 1xcgE1 MET 966 HG3 0.03 0.00 -0.10 -0.04 2.56 2.45 1xcgE1 MET 966 HE3 -0.08 0.02 -0.08 -0.04 2.10 1.92 1xcgE1 ILE 967 H 0.01 0.71 0.41 -0.55 8.25 8.83 1xcgE1 ILE 967 HA -0.02 0.10 0.69 -0.75 4.18 4.19 1xcgE1 ILE 967 HB 0.01 0.00 0.04 -0.04 1.89 1.90 1xcgE1 ILE 967 HG12 0.01 0.00 -0.42 -0.04 1.49 1.04 1xcgE1 ILE 967 HG13 0.00 0.06 -0.18 -0.04 1.21 1.05 1xcgE1 ILE 967 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1xcgE1 ILE 967 HD13 -0.01 -0.04 -0.31 -0.04 0.88 0.49 1xcgE1 HIS 968 H 0.02 0.48 0.34 -0.55 8.41 8.71 1xcgE1 HIS 968 HA -0.18 0.14 0.64 -0.75 4.63 4.48 1xcgE1 HIS 968 HB2 -0.29 0.08 -0.24 -0.04 3.26 2.77 1xcgE1 HIS 968 HB3 -0.43 -0.06 -0.08 -0.04 3.20 2.59 1xcgE1 HIS 968 HD2 -0.28 0.04 0.12 -0.04 6.97 6.81 1xcgE1 HIS 968 HE1 -1.58 -0.08 -0.11 -0.04 7.75 5.93 1xcgE1 GLU 969 H -0.93 0.39 0.24 -0.55 8.60 7.75 1xcgE1 GLU 969 HA -0.04 0.28 0.83 -0.75 4.29 4.60 1xcgE1 GLU 969 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 1xcgE1 GLU 969 HB3 0.01 -0.02 -0.17 -0.04 1.99 1.77 1xcgE1 GLU 969 HG2 -0.11 -0.05 -0.02 -0.04 2.34 2.11 1xcgE1 GLU 969 HG3 0.02 0.01 -0.33 -0.04 2.34 2.00 1xcgE1 GLY 970 H -0.16 0.53 0.26 -0.55 8.43 8.52 1xcgE1 GLY 970 HA2 -0.04 0.05 0.39 -0.51 4.01 3.91 1xcgE1 GLY 970 HA3 0.23 0.06 0.45 -0.51 4.01 4.24 1xcgE1 PRO 971 HA 0.03 0.26 0.88 -0.51 4.44 5.10 1xcgE1 PRO 971 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1xcgE1 PRO 971 HB3 0.12 0.04 0.13 -0.04 2.02 2.26 1xcgE1 PRO 971 HG2 0.11 -0.04 0.15 -0.04 2.03 2.21 1xcgE1 PRO 971 HG3 0.10 0.05 0.10 -0.04 2.03 2.25 1xcgE1 PRO 971 HD2 0.14 0.08 0.28 -0.04 3.68 4.14 1xcgE1 PRO 971 HD3 0.13 0.14 0.18 -0.04 3.65 4.06 1xcgE1 LEU 972 H -0.05 0.90 0.36 -0.55 8.37 9.03 1xcgE1 LEU 972 HA -0.12 0.18 0.71 -0.75 4.35 4.37 1xcgE1 LEU 972 HB2 -0.35 -0.02 -0.20 -0.04 1.64 1.03 1xcgE1 LEU 972 HB3 -0.33 -0.03 -0.16 -0.04 1.64 1.07 1xcgE1 LEU 972 HG -0.51 -0.06 -0.26 -0.04 1.64 0.76 1xcgE1 LEU 972 HD13 -0.33 0.03 -0.11 -0.04 0.93 0.48 1xcgE1 LEU 972 HD23 -1.19 -0.01 -0.21 -0.04 0.89 -0.56 1xcgE1 THR 973 H -0.09 0.52 0.28 -0.55 8.28 8.45 1xcgE1 THR 973 HA -0.02 0.22 1.17 -0.75 4.39 5.01 1xcgE1 THR 973 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 1xcgE1 THR 973 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 1xcgE1 TRP 974 H 0.09 0.91 0.48 -0.55 7.97 8.91 1xcgE1 TRP 974 HA -0.22 0.28 1.03 -0.75 4.62 4.95 1xcgE1 TRP 974 HB2 -0.20 0.02 -0.02 -0.04 3.23 2.99 1xcgE1 TRP 974 HB3 -0.20 -0.06 0.20 -0.04 3.23 3.12 1xcgE1 TRP 974 HD1 -0.21 0.31 0.01 -0.04 7.22 7.29 1xcgE1 TRP 974 HE1 -0.41 -0.00 0.01 -0.04 10.20 9.75 1xcgE1 TRP 974 HE3 -0.32 -0.00 -0.09 -0.04 7.59 7.13 1xcgE1 TRP 974 HZ2 -1.31 0.02 -0.04 -0.04 7.44 6.07 1xcgE1 TRP 974 HZ3 -0.38 0.06 -0.11 -0.04 7.13 6.66 1xcgE1 TRP 974 HH2 0.18 0.00 -0.14 -0.04 7.19 7.19 1xcgE1 ARG 975 H 0.19 0.73 0.24 -0.55 8.46 9.07 1xcgE1 ARG 975 HA -0.15 0.19 0.97 -0.75 4.34 4.60 1xcgE1 ARG 975 HB2 -0.04 0.00 0.08 -0.04 1.90 1.91 1xcgE1 ARG 975 HB3 -0.04 0.00 0.16 -0.04 1.80 1.88 1xcgE1 ARG 975 HG2 -0.05 -0.01 0.01 -0.04 1.67 1.58 1xcgE1 ARG 975 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.55 1xcgE1 ARG 975 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.03 1xcgE1 ARG 975 HD3 -0.06 -0.00 -0.16 -0.04 3.22 2.95 1xcgE1 ILE 976 H -0.73 0.00 -0.16 -0.55 8.25 6.81 1xcgE1 ILE 976 HA -0.74 0.01 0.41 -0.75 4.18 3.10 1xcgE1 ILE 976 HB -0.58 0.02 -0.04 -0.04 1.89 1.25 1xcgE1 ILE 976 HG12 -2.14 -0.02 -0.05 -0.04 1.49 -0.77 1xcgE1 ILE 976 HG13 -1.01 0.00 0.02 -0.04 1.21 0.17 1xcgE1 ILE 976 HG23 -1.38 0.00 -0.05 -0.04 0.93 -0.54 1xcgE1 ILE 976 HD13 -0.49 0.01 -0.13 -0.04 0.88 0.22 1xcgE1 SER 977 H -0.26 0.29 0.00 -0.55 8.46 7.94 1xcgE1 SER 977 HA -0.07 0.15 0.59 -0.75 4.49 4.41 1xcgE1 SER 977 HB2 -0.05 -0.03 0.17 -0.04 3.95 3.99 1xcgE1 SER 977 HB3 -0.11 -0.06 -0.09 -0.04 3.93 3.62 1xcgE1 LYS 978 H -0.04 0.15 0.14 -0.55 8.42 8.11 1xcgE1 LYS 978 HA -0.04 0.12 0.81 -0.75 4.32 4.46 1xcgE1 LYS 978 HB2 -0.02 0.01 0.13 -0.04 1.87 1.96 1xcgE1 LYS 978 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 1xcgE1 LYS 978 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1xcgE1 LYS 978 HG3 -0.01 0.01 0.02 -0.04 1.46 1.45 1xcgE1 LYS 978 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1xcgE1 LYS 978 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 1xcgE1 LYS 978 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1xcgE1 LYS 978 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xcgE1 ASP 979 H -0.04 0.14 0.07 -0.55 8.40 8.02 1xcgE1 ASP 979 HA -0.04 0.00 0.28 -0.75 4.63 4.13 1xcgE1 ASP 979 HB2 -0.04 0.29 0.38 -0.04 2.71 3.30 1xcgE1 ASP 979 HB3 -0.03 -0.02 0.21 -0.04 2.70 2.82 1xcgE1 LYS 980 H -0.08 0.18 -0.42 -0.55 8.42 7.54 1xcgE1 LYS 980 HA -0.08 0.06 0.46 -0.75 4.32 4.01 1xcgE1 LYS 980 HB2 -0.09 0.15 -0.12 -0.04 1.87 1.78 1xcgE1 LYS 980 HB3 -0.13 -0.09 -0.14 -0.04 1.79 1.39 1xcgE1 LYS 980 HG2 -0.21 -0.07 -0.20 -0.04 1.46 0.94 1xcgE1 LYS 980 HG3 -0.13 0.06 -0.09 -0.04 1.46 1.26 1xcgE1 LYS 980 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 1xcgE1 LYS 980 HD3 -0.09 0.00 -0.06 -0.04 1.68 1.49 1xcgE1 LYS 980 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.81 1xcgE1 LYS 980 HE3 -0.16 0.06 -0.07 -0.04 2.99 2.78 1xcgE1 THR 981 H -0.09 0.21 0.14 -0.55 8.28 7.99 1xcgE1 THR 981 HA -0.14 0.32 1.04 -0.75 4.39 4.85 1xcgE1 THR 981 HB -0.07 -0.08 -0.08 -0.04 4.32 4.05 1xcgE1 THR 981 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1xcgE1 LEU 982 H -0.09 0.60 0.38 -0.55 8.37 8.72 1xcgE1 LEU 982 HA -0.06 0.18 1.01 -0.75 4.35 4.73 1xcgE1 LEU 982 HB2 -0.18 -0.00 0.13 -0.04 1.64 1.55 1xcgE1 LEU 982 HB3 -0.02 0.04 -0.07 -0.04 1.64 1.55 1xcgE1 LEU 982 HG -0.27 -0.02 -0.17 -0.04 1.64 1.13 1xcgE1 LEU 982 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.55 1xcgE1 LEU 982 HD23 -0.06 0.06 0.10 -0.04 0.89 0.95 1xcgE1 ASP 983 H -0.01 0.21 0.16 -0.55 8.40 8.21 1xcgE1 ASP 983 HA -0.00 0.08 0.82 -0.75 4.63 4.77 1xcgE1 ASP 983 HB2 -0.00 0.01 0.22 -0.04 2.71 2.91 1xcgE1 ASP 983 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1xcgE1 LEU 984 H -0.01 0.64 0.46 -0.55 8.37 8.92 1xcgE1 LEU 984 HA 0.02 0.23 1.06 -0.75 4.35 4.91 1xcgE1 LEU 984 HB2 -0.10 0.04 0.05 -0.04 1.64 1.58 1xcgE1 LEU 984 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 1xcgE1 LEU 984 HG 0.10 -0.04 -0.14 -0.04 1.64 1.52 1xcgE1 LEU 984 HD13 -0.21 -0.03 -0.14 -0.04 0.93 0.51 1xcgE1 LEU 984 HD23 0.08 0.01 -0.31 -0.04 0.89 0.63 1xcgE1 HIS 985 H 0.08 0.61 0.26 -0.55 8.41 8.81 1xcgE1 HIS 985 HA 0.00 0.11 0.66 -0.75 4.63 4.65 1xcgE1 HIS 985 HB2 -0.03 -0.01 0.01 -0.04 3.26 3.19 1xcgE1 HIS 985 HB3 -0.06 -0.01 0.09 -0.04 3.20 3.18 1xcgE1 HIS 985 HD2 -0.06 -0.03 -0.28 -0.04 6.97 6.54 1xcgE1 HIS 985 HE1 0.06 0.00 -0.14 -0.04 7.75 7.63 1xcgE1 VAL 986 H -0.19 0.60 0.18 -0.55 8.24 8.28 1xcgE1 VAL 986 HA -0.06 0.31 1.19 -0.75 4.13 4.81 1xcgE1 VAL 986 HB -0.20 0.04 -0.08 -0.04 2.12 1.84 1xcgE1 VAL 986 HG13 -0.32 0.01 -0.18 -0.04 0.97 0.45 1xcgE1 VAL 986 HG23 -0.26 -0.01 -0.30 -0.04 0.95 0.34 1xcgE1 LEU 987 H 0.01 0.63 0.35 -0.55 8.37 8.82 1xcgE1 LEU 987 HA 0.10 0.18 1.06 -0.75 4.35 4.93 1xcgE1 LEU 987 HB2 0.06 -0.09 0.10 -0.04 1.64 1.67 1xcgE1 LEU 987 HB3 0.10 0.04 -0.03 -0.04 1.64 1.71 1xcgE1 LEU 987 HG 0.12 0.04 -0.10 -0.04 1.64 1.66 1xcgE1 LEU 987 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 1xcgE1 LEU 987 HD23 0.31 0.02 -0.17 -0.04 0.89 1.01 1xcgE1 LEU 988 H 0.13 0.84 0.30 -0.55 8.37 9.09 1xcgE1 LEU 988 HA 0.10 0.16 0.95 -0.75 4.35 4.81 1xcgE1 LEU 988 HB2 0.33 -0.04 0.02 -0.04 1.64 1.91 1xcgE1 LEU 988 HB3 0.09 -0.19 0.24 -0.04 1.64 1.74 1xcgE1 LEU 988 HG 0.26 -0.05 -0.05 -0.04 1.64 1.76 1xcgE1 LEU 988 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.77 1xcgE1 LEU 988 HD23 0.06 0.05 -0.05 -0.04 0.89 0.92 1xcgE1 LEU 989 H 0.03 0.69 0.21 -0.55 8.37 8.75 1xcgE1 LEU 989 HA 0.02 0.12 0.91 -0.75 4.35 4.64 1xcgE1 LEU 989 HB2 0.01 -0.11 0.05 -0.04 1.64 1.55 1xcgE1 LEU 989 HB3 0.02 -0.02 0.08 -0.04 1.64 1.67 1xcgE1 LEU 989 HG 0.02 -0.00 -0.25 -0.04 1.64 1.37 1xcgE1 LEU 989 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1xcgE1 LEU 989 HD23 0.04 0.02 -0.23 -0.04 0.89 0.67 1xcgE1 GLU 990 H 0.01 0.34 0.24 -0.55 8.60 8.64 1xcgE1 GLU 990 HA 0.01 0.09 0.41 -0.75 4.29 4.04 1xcgE1 GLU 990 HB2 0.01 -0.09 0.28 -0.04 2.09 2.25 1xcgE1 GLU 990 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1xcgE1 GLU 990 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1xcgE1 GLU 990 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1xcgE1 ASP 991 H 0.02 0.01 -0.08 -0.55 8.40 7.80 1xcgE1 ASP 991 HA 0.02 0.27 0.79 -0.75 4.63 4.96 1xcgE1 ASP 991 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1xcgE1 ASP 991 HB3 0.03 0.05 -0.07 -0.04 2.70 2.66 1xcgE1 LEU 992 H 0.00 0.14 -0.24 -0.55 8.37 7.72 1xcgE1 LEU 992 HA -0.04 0.31 1.05 -0.75 4.35 4.92 1xcgE1 LEU 992 HB2 -0.03 -0.10 -0.08 -0.04 1.64 1.38 1xcgE1 LEU 992 HB3 -0.13 0.05 -0.14 -0.04 1.64 1.37 1xcgE1 LEU 992 HG 0.03 -0.10 -0.33 -0.04 1.64 1.20 1xcgE1 LEU 992 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 1xcgE1 LEU 992 HD23 0.00 0.07 -0.15 -0.04 0.89 0.77 1xcgE1 LEU 993 H -0.11 0.69 0.30 -0.55 8.37 8.71 1xcgE1 LEU 993 HA -0.04 0.26 0.95 -0.75 4.35 4.78 1xcgE1 LEU 993 HB2 -0.06 0.02 -0.03 -0.04 1.64 1.53 1xcgE1 LEU 993 HB3 -0.17 -0.07 0.08 -0.04 1.64 1.44 1xcgE1 LEU 993 HG -0.18 0.00 -0.25 -0.04 1.64 1.17 1xcgE1 LEU 993 HD13 0.03 0.04 -0.09 -0.04 0.93 0.87 1xcgE1 LEU 993 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1xcgE1 VAL 994 H -0.05 0.73 0.25 -0.55 8.24 8.62 1xcgE1 VAL 994 HA -0.14 0.30 1.05 -0.75 4.13 4.58 1xcgE1 VAL 994 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 1xcgE1 VAL 994 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1xcgE1 VAL 994 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1xcgE1 LEU 995 H -0.12 0.78 0.27 -0.55 8.37 8.75 1xcgE1 LEU 995 HA -0.13 0.06 0.75 -0.75 4.35 4.27 1xcgE1 LEU 995 HB2 -0.11 -0.00 0.23 -0.04 1.64 1.71 1xcgE1 LEU 995 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.32 1xcgE1 LEU 995 HG -0.36 0.12 -0.11 -0.04 1.64 1.26 1xcgE1 LEU 995 HD13 -0.90 -0.01 -0.09 -0.04 0.93 -0.11 1xcgE1 LEU 995 HD23 -0.43 -0.02 -0.26 -0.04 0.89 0.14 1xcgE1 LEU 996 H -0.01 0.49 0.27 -0.55 8.37 8.58 1xcgE1 LEU 996 HA 0.05 0.16 0.64 -0.75 4.35 4.44 1xcgE1 LEU 996 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 1xcgE1 LEU 996 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.42 1xcgE1 LEU 996 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 1xcgE1 LEU 996 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 1xcgE1 LEU 996 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 1xcgE1 GLN 997 H 0.07 0.50 0.27 -0.55 8.47 8.76 1xcgE1 GLN 997 HA 0.05 0.16 0.98 -0.75 4.36 4.79 1xcgE1 GLN 997 HB2 0.16 -0.00 0.09 -0.04 2.15 2.36 1xcgE1 GLN 997 HB3 0.09 -0.02 0.21 -0.04 2.02 2.27 1xcgE1 GLN 997 HG2 0.05 0.04 -0.08 -0.04 2.40 2.37 1xcgE1 GLN 997 HG3 0.04 0.09 0.13 -0.04 2.39 2.61 1xcgE1 GLN 997 HE21 0.17 -0.03 -0.01 -0.04 6.97 7.05 1xcgE1 GLN 997 HE22 0.12 -0.01 -0.01 -0.04 7.69 7.75 1xcgE1 LYS 998 H 0.02 0.22 0.19 -0.55 8.42 8.30 1xcgE1 LYS 998 HA -0.04 0.11 0.60 -0.75 4.32 4.24 1xcgE1 LYS 998 HB2 -0.01 0.05 -0.05 -0.04 1.87 1.82 1xcgE1 LYS 998 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 1xcgE1 LYS 998 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 1xcgE1 LYS 998 HG3 0.02 0.14 0.08 -0.04 1.46 1.66 1xcgE1 LYS 998 HD2 0.05 -0.01 -0.19 -0.04 1.69 1.49 1xcgE1 LYS 998 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1xcgE1 LYS 998 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 1xcgE1 LYS 998 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.82 1xcgE1 GLN 999 H -0.03 0.34 0.16 -0.55 8.47 8.39 1xcgE1 GLN 999 HA -0.00 0.19 0.84 -0.75 4.36 4.63 1xcgE1 GLN 999 HB2 -0.00 0.10 -0.01 -0.04 2.15 2.20 1xcgE1 GLN 999 HB3 -0.01 -0.34 0.28 -0.04 2.02 1.90 1xcgE1 GLN 999 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.32 1xcgE1 GLN 999 HG3 -0.00 0.02 -0.03 -0.04 2.39 2.34 1xcgE1 GLN 999 HE21 0.01 0.00 -0.00 -0.04 6.97 6.93 1xcgE1 GLN 999 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1xcgE1 ASP 1000 H -0.02 -0.05 0.17 -0.55 8.40 7.96 1xcgE1 ASP 1000 HA -0.02 0.26 0.86 -0.75 4.63 4.98 1xcgE1 ASP 1000 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.78 1xcgE1 ASP 1000 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.78 1xcgE1 GLU 1001 H -0.02 0.13 0.17 -0.55 8.60 8.34 1xcgE1 GLU 1001 HA -0.04 0.24 0.80 -0.75 4.29 4.54 1xcgE1 GLU 1001 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.08 1xcgE1 GLU 1001 HB3 -0.02 0.03 0.10 -0.04 1.99 2.07 1xcgE1 GLU 1001 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1xcgE1 GLU 1001 HG3 -0.02 0.05 0.14 -0.04 2.34 2.47 1xcgE1 LYS 1002 H -0.03 -0.20 -0.04 -0.55 8.42 7.59 1xcgE1 LYS 1002 HA -0.03 0.35 0.90 -0.75 4.32 4.79 1xcgE1 LYS 1002 HB2 -0.01 -0.19 0.11 -0.04 1.87 1.74 1xcgE1 LYS 1002 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1xcgE1 LYS 1002 HG2 -0.01 0.20 0.01 -0.04 1.46 1.62 1xcgE1 LYS 1002 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.38 1xcgE1 LYS 1002 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1xcgE1 LYS 1002 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1xcgE1 LYS 1002 HE2 -0.00 0.08 -0.08 -0.04 2.99 2.95 1xcgE1 LYS 1002 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.92 1xcgE1 LEU 1003 H -0.05 0.79 0.31 -0.55 8.37 8.88 1xcgE1 LEU 1003 HA -0.05 0.27 0.88 -0.75 4.35 4.70 1xcgE1 LEU 1003 HB2 -0.09 -0.00 0.03 -0.04 1.64 1.53 1xcgE1 LEU 1003 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 1xcgE1 LEU 1003 HG -0.17 -0.02 -0.34 -0.04 1.64 1.07 1xcgE1 LEU 1003 HD13 -0.40 0.02 -0.09 -0.04 0.93 0.41 1xcgE1 LEU 1003 HD23 -0.28 0.00 -0.17 -0.04 0.89 0.40 1xcgE1 LEU 1004 H 0.01 0.47 0.22 -0.55 8.37 8.53 1xcgE1 LEU 1004 HA 0.01 0.15 1.22 -0.75 4.35 4.98 1xcgE1 LEU 1004 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 1xcgE1 LEU 1004 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1xcgE1 LEU 1004 HG 0.02 0.12 0.06 -0.04 1.64 1.80 1xcgE1 LEU 1004 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.92 1xcgE1 LEU 1004 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 1xcgE1 LEU 1005 H 0.03 0.25 0.21 -0.55 8.37 8.31 1xcgE1 LEU 1005 HA 0.10 0.25 1.04 -0.75 4.35 4.98 1xcgE1 LEU 1005 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 1xcgE1 LEU 1005 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1xcgE1 LEU 1005 HG 0.03 -0.02 0.06 -0.04 1.64 1.67 1xcgE1 LEU 1005 HD13 0.05 0.00 -0.11 -0.04 0.93 0.84 1xcgE1 LEU 1005 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1xcgE1 LYS 1006 H 0.10 0.42 0.22 -0.55 8.42 8.61 1xcgE1 LYS 1006 HA -0.01 0.03 0.45 -0.75 4.32 4.04 1xcgE1 LYS 1006 HB2 -0.15 0.12 0.07 -0.04 1.87 1.87 1xcgE1 LYS 1006 HB3 -0.04 -0.03 -0.06 -0.04 1.79 1.62 1xcgE1 LYS 1006 HG2 0.00 -0.02 -0.34 -0.04 1.46 1.07 1xcgE1 LYS 1006 HG3 -0.44 0.03 -0.16 -0.04 1.46 0.85 1xcgE1 LYS 1006 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.49 1xcgE1 LYS 1006 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 1xcgE1 LYS 1006 HE2 -0.44 -0.04 -0.11 -0.04 2.99 2.36 1xcgE1 LYS 1006 HE3 -0.24 0.22 0.00 -0.04 2.99 2.93 1xcgE1 CYS 1007 H -0.03 0.09 0.12 -0.55 8.50 8.13 1xcgE1 CYS 1007 HA 0.15 0.31 0.80 -0.75 4.58 5.09 1xcgE1 CYS 1007 HB2 0.02 -0.09 0.07 -0.04 2.97 2.93 1xcgE1 CYS 1007 HB3 0.10 0.13 -0.09 -0.04 2.97 3.07 1xcgE1 HIS 1008 H 0.32 0.42 0.12 -0.55 8.41 8.73 1xcgE1 HIS 1008 HA 0.04 0.14 0.89 -0.75 4.63 4.95 1xcgE1 HIS 1008 HB2 -0.02 -0.04 -0.03 -0.04 3.26 3.13 1xcgE1 HIS 1008 HB3 -0.18 0.03 -0.03 -0.04 3.20 2.98 1xcgE1 HIS 1008 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.83 1xcgE1 HIS 1008 HE1 0.18 0.00 0.02 -0.04 7.75 7.91 1xcgE1 SER 1009 H 0.05 0.12 0.08 -0.55 8.46 8.16 1xcgE1 SER 1009 HA 0.06 0.07 0.20 -0.75 4.49 4.07 1xcgE1 SER 1009 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 1xcgE1 SER 1009 HB3 -0.00 0.15 -0.02 -0.04 3.93 4.02 1xcgE1 LYS 1010 H 0.05 0.12 0.41 -0.55 8.42 8.45 1xcgE1 LYS 1010 HA -0.03 0.23 0.65 -0.75 4.32 4.41 1xcgE1 LYS 1010 HB2 0.27 0.01 0.14 -0.04 1.87 2.25 1xcgE1 LYS 1010 HB3 0.07 0.00 0.18 -0.04 1.79 1.99 1xcgE1 LYS 1010 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 1xcgE1 LYS 1010 HG3 0.35 0.05 0.08 -0.04 1.46 1.90 1xcgE1 LYS 1010 HD2 0.07 0.01 0.08 -0.04 1.69 1.82 1xcgE1 LYS 1010 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 1xcgE1 LYS 1010 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1xcgE1 LYS 1010 HE3 0.00 0.00 0.11 -0.04 2.99 3.06 1xcgE1 THR 1021 HA 0.05 -0.07 0.33 -0.75 4.39 3.95 1xcgE1 THR 1021 HB 0.10 0.14 -0.28 -0.04 4.32 4.25 1xcgE1 THR 1021 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 1xcgE1 PHE 1022 H 0.43 0.21 0.11 -0.55 8.34 8.54 1xcgE1 PHE 1022 HA 0.16 -0.01 0.38 -0.75 4.62 4.41 1xcgE1 PHE 1022 HB2 0.47 -0.04 0.08 -0.04 3.15 3.62 1xcgE1 PHE 1022 HB3 0.60 0.10 -0.05 -0.04 3.06 3.67 1xcgE1 PHE 1022 HD2 -0.50 0.04 -0.03 -0.04 7.28 6.75 1xcgE1 PHE 1022 HE2 -0.21 0.02 0.02 -0.04 7.38 7.17 1xcgE1 PHE 1022 HZ -0.05 0.03 0.13 -0.04 7.32 7.39 1xcgE1 SER 1023 H 0.35 0.09 0.19 -0.55 8.46 8.55 1xcgE1 SER 1023 HA 0.22 0.11 0.74 -0.75 4.49 4.80 1xcgE1 SER 1023 HB2 0.16 -0.06 0.09 -0.04 3.95 4.10 1xcgE1 SER 1023 HB3 0.20 0.03 0.11 -0.04 3.93 4.22 1xcgE1 PRO 1024 HA 0.06 0.12 0.58 -0.51 4.44 4.70 1xcgE1 PRO 1024 HB2 0.06 -0.02 0.11 -0.04 2.28 2.39 1xcgE1 PRO 1024 HB3 0.24 0.24 0.19 -0.04 2.02 2.66 1xcgE1 PRO 1024 HG2 0.05 0.02 -0.15 -0.04 2.03 1.90 1xcgE1 PRO 1024 HG3 0.09 -0.08 -0.26 -0.04 2.03 1.74 1xcgE1 PRO 1024 HD2 0.13 0.03 0.11 -0.04 3.68 3.90 1xcgE1 PRO 1024 HD3 0.17 0.19 -0.10 -0.04 3.65 3.87 1xcgE1 VAL 1025 H -0.03 0.11 -0.26 -0.55 8.24 7.52 1xcgE1 VAL 1025 HA -0.25 0.36 1.04 -0.75 4.13 4.52 1xcgE1 VAL 1025 HB -0.64 -0.00 -0.02 -0.04 2.12 1.42 1xcgE1 VAL 1025 HG13 -1.04 -0.00 -0.18 -0.04 0.97 -0.29 1xcgE1 VAL 1025 HG23 -0.25 -0.01 -0.19 -0.04 0.95 0.46 1xcgE1 LEU 1026 H -0.22 0.57 0.23 -0.55 8.37 8.40 1xcgE1 LEU 1026 HA -0.06 0.16 0.88 -0.75 4.35 4.58 1xcgE1 LEU 1026 HB2 -0.20 -0.05 0.01 -0.04 1.64 1.37 1xcgE1 LEU 1026 HB3 -0.10 0.06 -0.20 -0.04 1.64 1.36 1xcgE1 LEU 1026 HG -0.17 0.06 -0.24 -0.04 1.64 1.25 1xcgE1 LEU 1026 HD13 -0.65 -0.02 -0.33 -0.04 0.93 -0.11 1xcgE1 LEU 1026 HD23 -0.34 -0.01 -0.19 -0.04 0.89 0.31 1xcgE1 LYS 1027 H 0.03 0.19 0.06 -0.55 8.42 8.15 1xcgE1 LYS 1027 HA 0.02 0.26 0.82 -0.75 4.32 4.67 1xcgE1 LYS 1027 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 1xcgE1 LYS 1027 HB3 0.07 0.05 0.10 -0.04 1.79 1.96 1xcgE1 LYS 1027 HG2 0.19 -0.04 -0.10 -0.04 1.46 1.47 1xcgE1 LYS 1027 HG3 0.15 0.03 0.02 -0.04 1.46 1.62 1xcgE1 LYS 1027 HD2 0.13 0.01 0.01 -0.04 1.69 1.79 1xcgE1 LYS 1027 HD3 0.31 0.02 -0.04 -0.04 1.68 1.92 1xcgE1 LYS 1027 HE2 0.12 0.01 -0.01 -0.04 2.99 3.07 1xcgE1 LYS 1027 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 1xcgE1 LEU 1028 H 0.01 0.50 0.08 -0.55 8.37 8.42 1xcgE1 LEU 1028 HA 0.00 0.04 0.29 -0.75 4.35 3.93 1xcgE1 LEU 1028 HB2 0.01 0.08 -0.04 -0.04 1.64 1.65 1xcgE1 LEU 1028 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1xcgE1 LEU 1028 HG -0.01 -0.07 -0.39 -0.04 1.64 1.14 1xcgE1 LEU 1028 HD13 0.01 0.02 -0.28 -0.04 0.93 0.65 1xcgE1 LEU 1028 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 1xcgE1 ASN 1029 H 0.03 0.09 -0.23 -0.55 8.53 7.87 1xcgE1 ASN 1029 HA 0.02 0.19 0.62 -0.75 4.76 4.84 1xcgE1 ASN 1029 HB2 0.02 0.03 0.16 -0.04 2.88 3.05 1xcgE1 ASN 1029 HB3 0.02 0.08 0.10 -0.04 2.79 2.96 1xcgE1 ASN 1029 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 1xcgE1 ASN 1029 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 1xcgE1 ALA 1030 H 0.03 0.31 -0.63 -0.55 8.40 7.56 1xcgE1 ALA 1030 HA 0.03 0.20 0.84 -0.75 4.34 4.65 1xcgE1 ALA 1030 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1xcgE1 VAL 1031 H 0.03 0.37 -0.09 -0.55 8.24 7.99 1xcgE1 VAL 1031 HA 0.05 0.33 1.18 -0.75 4.13 4.93 1xcgE1 VAL 1031 HB 0.04 -0.01 -0.08 -0.04 2.12 2.02 1xcgE1 VAL 1031 HG13 0.00 0.02 -0.30 -0.04 0.97 0.66 1xcgE1 VAL 1031 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 1xcgE1 LEU 1032 H 0.06 0.52 0.33 -0.55 8.37 8.74 1xcgE1 LEU 1032 HA 0.04 0.18 0.80 -0.75 4.35 4.62 1xcgE1 LEU 1032 HB2 0.06 -0.05 0.12 -0.04 1.64 1.72 1xcgE1 LEU 1032 HB3 0.05 0.03 -0.03 -0.04 1.64 1.65 1xcgE1 LEU 1032 HG 0.03 -0.02 -0.01 -0.04 1.64 1.61 1xcgE1 LEU 1032 HD13 0.03 0.01 -0.18 -0.04 0.93 0.74 1xcgE1 LEU 1032 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1xcgE1 ILE 1033 H 0.05 0.19 0.12 -0.55 8.25 8.06 1xcgE1 ILE 1033 HA 0.12 0.28 1.05 -0.75 4.18 4.88 1xcgE1 ILE 1033 HB 0.03 -0.02 0.10 -0.04 1.89 1.95 1xcgE1 ILE 1033 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1xcgE1 ILE 1033 HG13 0.01 0.00 -0.22 -0.04 1.21 0.96 1xcgE1 ILE 1033 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1xcgE1 ILE 1033 HD13 0.05 0.02 -0.22 -0.04 0.88 0.70 1xcgE1 ARG 1034 H 0.23 0.90 0.43 -0.55 8.46 9.46 1xcgE1 ARG 1034 HA 0.12 0.19 0.94 -0.75 4.34 4.84 1xcgE1 ARG 1034 HB2 0.22 -0.04 -0.02 -0.04 1.90 2.03 1xcgE1 ARG 1034 HB3 0.12 -0.03 0.04 -0.04 1.80 1.89 1xcgE1 ARG 1034 HG2 0.09 -0.02 -0.45 -0.04 1.67 1.26 1xcgE1 ARG 1034 HG3 0.03 -0.01 -0.12 -0.04 1.67 1.52 1xcgE1 ARG 1034 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1xcgE1 ARG 1034 HD3 0.06 0.37 -0.04 -0.04 3.22 3.57 1xcgE1 SER 1035 H 0.16 0.27 0.19 -0.55 8.46 8.53 1xcgE1 SER 1035 HA 0.25 0.10 0.95 -0.75 4.49 5.04 1xcgE1 SER 1035 HB2 0.11 0.05 -0.21 -0.04 3.95 3.87 1xcgE1 SER 1035 HB3 0.09 -0.02 -0.06 -0.04 3.93 3.90 1xcgE1 VAL 1036 H 0.15 0.37 0.16 -0.55 8.24 8.36 1xcgE1 VAL 1036 HA 0.12 0.15 0.97 -0.75 4.13 4.62 1xcgE1 VAL 1036 HB 0.10 -0.14 -0.08 -0.04 2.12 1.96 1xcgE1 VAL 1036 HG13 0.17 0.01 -0.04 -0.04 0.97 1.08 1xcgE1 VAL 1036 HG23 0.18 0.05 -0.03 -0.04 0.95 1.11 1xcgE1 ALA 1037 H 0.06 0.17 0.12 -0.55 8.40 8.20 1xcgE1 ALA 1037 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1xcgE1 ALA 1037 HB3 0.03 0.01 0.08 -0.04 1.41 1.50 1xcgE1 THR 1038 H 0.04 0.06 -0.02 -0.55 8.28 7.82 1xcgE1 THR 1038 HA 0.03 0.07 0.31 -0.75 4.39 4.04 1xcgE1 THR 1038 HB 0.04 -0.06 0.10 -0.04 4.32 4.37 1xcgE1 THR 1038 HG23 0.04 -0.00 -0.20 -0.04 1.22 1.03 1xcgE1 ASP 1039 H 0.05 0.25 -0.98 -0.55 8.40 7.17 1xcgE1 ASP 1039 HA 0.02 0.10 0.86 -0.75 4.63 4.86 1xcgE1 ASP 1039 HB2 0.03 0.01 -0.14 -0.04 2.71 2.56 1xcgE1 ASP 1039 HB3 0.02 0.07 0.11 -0.04 2.70 2.86 1xcgE1 LYS 1040 H 0.02 0.16 0.12 -0.55 8.42 8.17 1xcgE1 LYS 1040 HA 0.03 0.22 0.36 -0.75 4.32 4.18 1xcgE1 LYS 1040 HB2 0.03 -0.07 0.17 -0.04 1.87 1.95 1xcgE1 LYS 1040 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 1xcgE1 LYS 1040 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 1xcgE1 LYS 1040 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.40 1xcgE1 LYS 1040 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1xcgE1 LYS 1040 HD3 0.02 -0.13 0.03 -0.04 1.68 1.55 1xcgE1 LYS 1040 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1xcgE1 LYS 1040 HE3 0.02 0.01 0.04 -0.04 2.99 3.01 1xcgE1 ARG 1041 H 0.01 -0.03 -0.29 -0.55 8.46 7.59 1xcgE1 ARG 1041 HA 0.05 0.18 0.81 -0.75 4.34 4.63 1xcgE1 ARG 1041 HB2 -0.01 -0.05 -0.01 -0.04 1.90 1.78 1xcgE1 ARG 1041 HB3 -0.01 0.11 -0.05 -0.04 1.80 1.81 1xcgE1 ARG 1041 HG2 0.03 0.04 -0.46 -0.04 1.67 1.24 1xcgE1 ARG 1041 HG3 0.02 -0.16 -0.34 -0.04 1.67 1.15 1xcgE1 ARG 1041 HD2 0.00 -0.08 -0.05 -0.04 3.22 3.05 1xcgE1 ARG 1041 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1xcgE1 ALA 1042 H -0.02 0.05 -0.05 -0.55 8.40 7.84 1xcgE1 ALA 1042 HA -0.21 0.34 1.09 -0.75 4.34 4.81 1xcgE1 ALA 1042 HB3 -0.23 -0.02 0.00 -0.04 1.41 1.11 1xcgE1 PHE 1043 H -0.67 0.69 0.46 -0.55 8.34 8.27 1xcgE1 PHE 1043 HA -0.18 -0.02 0.60 -0.75 4.62 4.27 1xcgE1 PHE 1043 HB2 -0.02 0.13 0.21 -0.04 3.15 3.43 1xcgE1 PHE 1043 HB3 -0.04 0.04 -0.01 -0.04 3.06 3.01 1xcgE1 PHE 1043 HD2 -0.06 0.03 -0.29 -0.04 7.28 6.92 1xcgE1 PHE 1043 HE2 -0.21 -0.02 -0.17 -0.04 7.38 6.94 1xcgE1 PHE 1043 HZ -0.62 -0.00 -0.19 -0.04 7.32 6.47 1xcgE1 PHE 1044 H 0.35 1.05 0.40 -0.55 8.34 9.58 1xcgE1 PHE 1044 HA 0.01 0.36 1.13 -0.75 4.62 5.37 1xcgE1 PHE 1044 HB2 0.09 -0.11 -0.00 -0.04 3.15 3.09 1xcgE1 PHE 1044 HB3 0.08 0.02 -0.15 -0.04 3.06 2.97 1xcgE1 PHE 1044 HD2 0.06 -0.00 -0.34 -0.04 7.28 6.95 1xcgE1 PHE 1044 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.19 1xcgE1 PHE 1044 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.17 1xcgE1 ILE 1045 H 0.16 0.51 0.29 -0.55 8.25 8.67 1xcgE1 ILE 1045 HA 0.16 0.33 1.06 -0.75 4.18 4.97 1xcgE1 ILE 1045 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 1xcgE1 ILE 1045 HG12 0.09 0.04 -0.09 -0.04 1.49 1.49 1xcgE1 ILE 1045 HG13 0.25 -0.04 -0.32 -0.04 1.21 1.06 1xcgE1 ILE 1045 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.67 1xcgE1 ILE 1045 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 1xcgE1 ILE 1046 H 0.13 0.68 0.24 -0.55 8.25 8.75 1xcgE1 ILE 1046 HA 0.19 0.32 1.04 -0.75 4.18 4.98 1xcgE1 ILE 1046 HB 0.09 -0.02 0.10 -0.04 1.89 2.02 1xcgE1 ILE 1046 HG12 0.03 0.00 -0.11 -0.04 1.49 1.37 1xcgE1 ILE 1046 HG13 0.12 0.03 -0.08 -0.04 1.21 1.24 1xcgE1 ILE 1046 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1xcgE1 ILE 1046 HD13 0.07 -0.03 -0.25 -0.04 0.88 0.64 1xcgE1 CYS 1047 H 0.21 0.55 0.24 -0.55 8.50 8.95 1xcgE1 CYS 1047 HA 0.09 0.27 0.82 -0.75 4.58 5.01 1xcgE1 CYS 1047 HB2 0.25 0.01 -0.04 -0.04 2.97 3.15 1xcgE1 CYS 1047 HB3 0.23 -0.12 0.17 -0.04 2.97 3.21 1xcgE1 THR 1048 H 0.06 0.80 0.31 -0.55 8.28 8.90 1xcgE1 THR 1048 HA 0.04 0.01 0.79 -0.75 4.39 4.48 1xcgE1 THR 1048 HB 0.03 -0.01 0.20 -0.04 4.32 4.50 1xcgE1 THR 1048 HG23 0.03 -0.02 0.00 -0.04 1.22 1.19 1xcgE1 SER 1049 H 0.04 0.31 0.10 -0.55 8.46 8.36 1xcgE1 SER 1049 HA 0.05 0.06 0.38 -0.75 4.49 4.22 1xcgE1 SER 1049 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 1xcgE1 SER 1049 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 1xcgE1 LYS 1050 H 0.02 -0.03 -0.36 -0.55 8.42 7.49 1xcgE1 LYS 1050 HA 0.02 -0.09 0.28 -0.75 4.32 3.77 1xcgE1 LYS 1050 HB2 0.03 0.14 -0.68 -0.04 1.87 1.32 1xcgE1 LYS 1050 HB3 0.02 0.01 -0.10 -0.04 1.79 1.68 1xcgE1 LYS 1050 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.33 1xcgE1 LYS 1050 HG3 0.02 0.10 -0.10 -0.04 1.46 1.44 1xcgE1 LYS 1050 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1xcgE1 LYS 1050 HD3 0.02 0.03 -0.06 -0.04 1.68 1.62 1xcgE1 LYS 1050 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xcgE1 LYS 1050 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1xcgE1 LEU 1051 H 0.01 0.08 0.12 -0.55 8.37 8.03 1xcgE1 LEU 1051 HA 0.00 -0.02 0.31 -0.75 4.35 3.90 1xcgE1 LEU 1051 HB2 0.01 0.26 0.29 -0.04 1.64 2.16 1xcgE1 LEU 1051 HB3 0.00 -0.03 0.22 -0.04 1.64 1.79 1xcgE1 LEU 1051 HG 0.01 -0.08 -0.01 -0.04 1.64 1.52 1xcgE1 LEU 1051 HD13 0.01 0.02 -0.11 -0.04 0.93 0.80 1xcgE1 LEU 1051 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1xcgE1 GLY 1052 H 0.00 0.30 0.01 -0.55 8.43 8.19 1xcgE1 GLY 1052 HA2 -0.01 0.06 0.23 -0.51 4.01 3.78 1xcgE1 GLY 1052 HA3 -0.00 0.11 0.24 -0.51 4.01 3.85 1xcgE1 PRO 1053 HA -0.01 0.11 0.64 -0.51 4.44 4.66 1xcgE1 PRO 1053 HB2 -0.06 -0.00 -0.04 -0.04 2.28 2.14 1xcgE1 PRO 1053 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1xcgE1 PRO 1053 HG2 -0.04 0.05 0.05 -0.04 2.03 2.04 1xcgE1 PRO 1053 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 1xcgE1 PRO 1053 HD2 -0.03 0.13 0.16 -0.04 3.68 3.89 1xcgE1 PRO 1053 HD3 -0.02 0.11 0.10 -0.04 3.65 3.80 1xcgE1 PRO 1054 HA 0.02 0.20 0.99 -0.51 4.44 5.14 1xcgE1 PRO 1054 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.25 1xcgE1 PRO 1054 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 1xcgE1 PRO 1054 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1xcgE1 PRO 1054 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1xcgE1 PRO 1054 HD2 -0.01 0.07 0.22 -0.04 3.68 3.93 1xcgE1 PRO 1054 HD3 -0.00 0.14 0.23 -0.04 3.65 3.98 1xcgE1 GLN 1055 H 0.05 0.47 0.30 -0.55 8.47 8.74 1xcgE1 GLN 1055 HA -0.08 0.09 0.56 -0.75 4.36 4.17 1xcgE1 GLN 1055 HB2 0.07 0.06 0.18 -0.04 2.15 2.42 1xcgE1 GLN 1055 HB3 0.23 -0.06 0.01 -0.04 2.02 2.17 1xcgE1 GLN 1055 HG2 -0.07 -0.05 0.02 -0.04 2.40 2.26 1xcgE1 GLN 1055 HG3 -0.53 0.01 0.03 -0.04 2.39 1.86 1xcgE1 GLN 1055 HE21 -0.37 0.02 -0.06 -0.04 6.97 6.52 1xcgE1 GLN 1055 HE22 -0.60 -0.03 0.02 -0.04 7.69 7.04 1xcgE1 ILE 1056 H 0.12 0.21 0.17 -0.55 8.25 8.20 1xcgE1 ILE 1056 HA 0.20 0.18 0.97 -0.75 4.18 4.78 1xcgE1 ILE 1056 HB 0.16 0.01 0.11 -0.04 1.89 2.12 1xcgE1 ILE 1056 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 1xcgE1 ILE 1056 HG13 0.05 -0.01 -0.52 -0.04 1.21 0.70 1xcgE1 ILE 1056 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.81 1xcgE1 ILE 1056 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 1xcgE1 TYR 1057 H 0.37 0.59 0.18 -0.55 8.29 8.87 1xcgE1 TYR 1057 HA 0.23 0.17 0.91 -0.75 4.56 5.12 1xcgE1 TYR 1057 HB2 -0.12 0.01 0.22 -0.04 3.06 3.12 1xcgE1 TYR 1057 HB3 -0.54 -0.01 -0.06 -0.04 2.98 2.33 1xcgE1 TYR 1057 HD2 -0.69 0.10 -0.09 -0.04 7.15 6.43 1xcgE1 TYR 1057 HE2 0.06 -0.00 -0.11 -0.04 6.85 6.76 1xcgE1 GLU 1058 H 0.29 0.27 0.01 -0.55 8.60 8.62 1xcgE1 GLU 1058 HA -0.31 0.17 0.80 -0.75 4.29 4.20 1xcgE1 GLU 1058 HB2 0.24 -0.01 0.00 -0.04 2.09 2.29 1xcgE1 GLU 1058 HB3 0.10 0.17 0.16 -0.04 1.99 2.38 1xcgE1 GLU 1058 HG2 -0.09 -0.09 -0.10 -0.04 2.34 2.02 1xcgE1 GLU 1058 HG3 -0.40 0.04 -0.12 -0.04 2.34 1.83 1xcgE1 LEU 1059 H -0.63 0.68 0.38 -0.55 8.37 8.25 1xcgE1 LEU 1059 HA -0.31 0.27 1.06 -0.75 4.35 4.60 1xcgE1 LEU 1059 HB2 -1.27 0.01 0.01 -0.04 1.64 0.34 1xcgE1 LEU 1059 HB3 -0.74 -0.00 -0.12 -0.04 1.64 0.74 1xcgE1 LEU 1059 HG -0.49 -0.08 -0.55 -0.04 1.64 0.47 1xcgE1 LEU 1059 HD13 -0.47 -0.00 -0.16 -0.04 0.93 0.25 1xcgE1 LEU 1059 HD23 -0.57 0.01 -0.20 -0.04 0.89 0.09 1xcgE1 VAL 1060 H -0.27 0.68 0.29 -0.55 8.24 8.39 1xcgE1 VAL 1060 HA -0.22 0.17 0.91 -0.75 4.13 4.23 1xcgE1 VAL 1060 HB -0.10 -0.05 0.12 -0.04 2.12 2.05 1xcgE1 VAL 1060 HG13 -0.06 0.03 -0.18 -0.04 0.97 0.72 1xcgE1 VAL 1060 HG23 -0.14 -0.01 -0.24 -0.04 0.95 0.52 1xcgE1 ALA 1061 H -0.03 0.84 0.31 -0.55 8.40 8.98 1xcgE1 ALA 1061 HA 0.03 0.12 0.62 -0.75 4.34 4.35 1xcgE1 ALA 1061 HB3 0.19 -0.03 0.12 -0.04 1.41 1.66 1xcgE1 LEU 1062 H 0.12 0.13 0.20 -0.55 8.37 8.28 1xcgE1 LEU 1062 HA 0.04 0.11 0.48 -0.75 4.35 4.22 1xcgE1 LEU 1062 HB2 0.11 -0.04 0.25 -0.04 1.64 1.91 1xcgE1 LEU 1062 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1xcgE1 LEU 1062 HG 0.05 -0.00 0.05 -0.04 1.64 1.69 1xcgE1 LEU 1062 HD13 0.06 0.05 0.00 -0.04 0.93 1.00 1xcgE1 LEU 1062 HD23 0.08 0.01 0.06 -0.04 0.89 1.00 1xcgE1 THR 1063 H 0.08 -0.00 0.10 -0.55 8.28 7.92 1xcgE1 THR 1063 HA 0.04 0.30 0.82 -0.75 4.39 4.79 1xcgE1 THR 1063 HB 0.03 -0.11 0.19 -0.04 4.32 4.39 1xcgE1 THR 1063 HG23 0.03 0.05 -0.09 -0.04 1.22 1.17 1xcgE1 SER 1064 H 0.03 0.19 0.15 -0.55 8.46 8.28 1xcgE1 SER 1064 HA 0.05 0.57 0.68 -0.75 4.49 5.04 1xcgE1 SER 1064 HB2 0.03 0.08 0.15 -0.04 3.95 4.17 1xcgE1 SER 1064 HB3 0.03 -0.02 0.13 -0.04 3.93 4.02 1xcgE1 SER 1065 H 0.04 0.06 -0.08 -0.55 8.46 7.92 1xcgE1 SER 1065 HA 0.02 0.13 0.44 -0.75 4.49 4.33 1xcgE1 SER 1065 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1xcgE1 SER 1065 HB3 0.02 -0.05 0.10 -0.04 3.93 3.97 1xcgE1 ASP 1066 H 0.08 0.01 -0.40 -0.55 8.40 7.54 1xcgE1 ASP 1066 HA 0.10 0.12 0.51 -0.75 4.63 4.61 1xcgE1 ASP 1066 HB2 0.12 -0.21 0.20 -0.04 2.71 2.77 1xcgE1 ASP 1066 HB3 0.20 0.12 0.17 -0.04 2.70 3.14 1xcgE1 LYS 1067 H 0.13 0.39 -0.07 -0.55 8.42 8.32 1xcgE1 LYS 1067 HA 0.27 0.01 0.31 -0.75 4.32 4.16 1xcgE1 LYS 1067 HB2 0.15 0.06 0.12 -0.04 1.87 2.15 1xcgE1 LYS 1067 HB3 0.09 0.21 0.23 -0.04 1.79 2.27 1xcgE1 LYS 1067 HG2 0.07 -0.08 -0.33 -0.04 1.46 1.07 1xcgE1 LYS 1067 HG3 0.26 -0.04 -0.24 -0.04 1.46 1.40 1xcgE1 LYS 1067 HD2 0.10 -0.05 -0.44 -0.04 1.69 1.25 1xcgE1 LYS 1067 HD3 0.07 0.12 -0.08 -0.04 1.68 1.76 1xcgE1 LYS 1067 HE2 0.06 -0.12 -0.07 -0.04 2.99 2.82 1xcgE1 LYS 1067 HE3 0.11 -0.07 -0.02 -0.04 2.99 2.97 1xcgE1 ASN 1068 H 0.04 0.35 -0.17 -0.55 8.53 8.21 1xcgE1 ASN 1068 HA -0.02 0.02 0.32 -0.75 4.76 4.32 1xcgE1 ASN 1068 HB2 -0.02 0.03 -0.07 -0.04 2.88 2.78 1xcgE1 ASN 1068 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 1xcgE1 ASN 1068 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1xcgE1 ASN 1068 HD22 0.02 -0.05 0.03 -0.04 7.74 7.70 1xcgE1 THR 1069 H -0.00 0.30 -0.34 -0.55 8.28 7.69 1xcgE1 THR 1069 HA -0.14 0.00 0.47 -0.75 4.39 3.97 1xcgE1 THR 1069 HB -0.06 0.19 0.27 -0.04 4.32 4.68 1xcgE1 THR 1069 HG23 -0.38 -0.02 -0.06 -0.04 1.22 0.72 1xcgE1 TRP 1070 H 0.13 0.67 -0.02 -0.55 7.97 8.21 1xcgE1 TRP 1070 HA -0.15 0.01 0.37 -0.75 4.62 4.10 1xcgE1 TRP 1070 HB2 -0.10 0.11 0.11 -0.04 3.23 3.31 1xcgE1 TRP 1070 HB3 -0.36 -0.02 -0.11 -0.04 3.23 2.70 1xcgE1 TRP 1070 HD1 0.11 -0.06 -0.12 -0.04 7.22 7.12 1xcgE1 TRP 1070 HE1 0.08 0.03 -0.12 -0.04 10.20 10.14 1xcgE1 TRP 1070 HE3 0.02 -0.03 -0.12 -0.04 7.59 7.42 1xcgE1 TRP 1070 HZ2 -0.16 -0.00 -0.24 -0.04 7.44 6.99 1xcgE1 TRP 1070 HZ3 0.05 -0.00 -0.22 -0.04 7.13 6.91 1xcgE1 TRP 1070 HH2 -0.10 0.07 -0.34 -0.04 7.19 6.78 1xcgE1 MET 1071 H -0.13 0.92 0.04 -0.55 8.47 8.76 1xcgE1 MET 1071 HA -0.30 -0.03 0.30 -0.75 4.52 3.75 1xcgE1 MET 1071 HB2 -0.10 0.02 0.11 -0.04 2.15 2.14 1xcgE1 MET 1071 HB3 -0.10 -0.03 -0.08 -0.04 2.03 1.78 1xcgE1 MET 1071 HG2 -0.59 -0.04 -0.04 -0.04 2.63 1.92 1xcgE1 MET 1071 HG3 -0.12 -0.00 -0.17 -0.04 2.56 2.23 1xcgE1 MET 1071 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 1xcgE1 GLU 1072 H -0.09 0.79 -0.12 -0.55 8.60 8.63 1xcgE1 GLU 1072 HA -0.06 -0.03 0.38 -0.75 4.29 3.83 1xcgE1 GLU 1072 HB2 -0.07 0.01 0.13 -0.04 2.09 2.12 1xcgE1 GLU 1072 HB3 -0.11 0.09 0.16 -0.04 1.99 2.09 1xcgE1 GLU 1072 HG2 -0.07 -0.02 -0.15 -0.04 2.34 2.06 1xcgE1 GLU 1072 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.23 1xcgE1 LEU 1073 H -0.16 0.59 -0.08 -0.55 8.37 8.16 1xcgE1 LEU 1073 HA -0.11 0.02 0.46 -0.75 4.35 3.97 1xcgE1 LEU 1073 HB2 -0.35 0.12 0.14 -0.04 1.64 1.51 1xcgE1 LEU 1073 HB3 -0.21 -0.05 -0.03 -0.04 1.64 1.32 1xcgE1 LEU 1073 HG -0.33 0.07 0.05 -0.04 1.64 1.39 1xcgE1 LEU 1073 HD13 -0.50 -0.01 -0.04 -0.04 0.93 0.33 1xcgE1 LEU 1073 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1xcgE1 LEU 1074 H -0.04 0.80 -0.13 -0.55 8.37 8.44 1xcgE1 LEU 1074 HA 0.05 0.01 0.43 -0.75 4.35 4.08 1xcgE1 LEU 1074 HB2 0.01 0.38 0.01 -0.04 1.64 2.00 1xcgE1 LEU 1074 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.51 1xcgE1 LEU 1074 HG 0.05 -0.03 -0.12 -0.04 1.64 1.50 1xcgE1 LEU 1074 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.04 1xcgE1 LEU 1074 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.61 1xcgE1 GLU 1075 H -0.05 0.85 0.03 -0.55 8.60 8.88 1xcgE1 GLU 1075 HA -0.01 -0.01 0.41 -0.75 4.29 3.92 1xcgE1 GLU 1075 HB2 -0.04 0.11 0.13 -0.04 2.09 2.25 1xcgE1 GLU 1075 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.89 1xcgE1 GLU 1075 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1xcgE1 GLU 1075 HG3 -0.05 0.11 0.04 -0.04 2.34 2.40 1xcgE1 GLU 1076 H -0.04 0.49 -0.23 -0.55 8.60 8.28 1xcgE1 GLU 1076 HA -0.02 0.02 0.54 -0.75 4.29 4.08 1xcgE1 GLU 1076 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 1xcgE1 GLU 1076 HB3 -0.04 0.09 0.11 -0.04 1.99 2.10 1xcgE1 GLU 1076 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.23 1xcgE1 GLU 1076 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.23 1xcgE1 ALA 1077 H -0.02 0.51 -0.16 -0.55 8.40 8.19 1xcgE1 ALA 1077 HA -0.01 -0.00 0.30 -0.75 4.34 3.88 1xcgE1 ALA 1077 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1xcgE1 VAL 1078 H 0.01 0.54 -0.13 -0.55 8.24 8.11 1xcgE1 VAL 1078 HA 0.01 0.02 0.38 -0.75 4.13 3.79 1xcgE1 VAL 1078 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 1xcgE1 VAL 1078 HG13 0.01 0.08 0.08 -0.04 0.97 1.10 1xcgE1 VAL 1078 HG23 0.02 0.08 -0.01 -0.04 0.95 1.00 1xcgE1 ARG 1079 H 0.00 0.36 -0.28 -0.55 8.46 7.99 1xcgE1 ARG 1079 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1xcgE1 ARG 1079 HB2 -0.00 0.20 0.26 -0.04 1.90 2.31 1xcgE1 ARG 1079 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1xcgE1 ARG 1079 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 1xcgE1 ARG 1079 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1xcgE1 ARG 1079 HD2 -0.00 -0.09 0.02 -0.04 3.22 3.11 1xcgE1 ARG 1079 HD3 -0.00 0.25 0.03 -0.04 3.22 3.45 1xcgE1 ASN 1080 H -0.00 0.51 -0.18 -0.55 8.53 8.32 1xcgE1 ASN 1080 HA -0.00 0.00 0.48 -0.75 4.76 4.49 1xcgE1 ASN 1080 HB2 -0.00 0.11 0.07 -0.04 2.88 3.01 1xcgE1 ASN 1080 HB3 -0.00 -0.09 0.05 -0.04 2.79 2.70 1xcgE1 ASN 1080 HD21 -0.01 -0.08 -0.03 -0.04 7.03 6.87 1xcgE1 ASN 1080 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 1xcgE1 ALA 1081 H 0.01 0.38 -0.38 -0.55 8.40 7.86 1xcgE1 ALA 1081 HA 0.01 0.03 0.27 -0.75 4.34 3.90 1xcgE1 ALA 1081 HB3 0.01 0.03 0.01 -0.04 1.41 1.42