============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 3 1.040 -49.508 10.388 42.737 -99.200 -91.000 TRP6 3 1.020 -49.724 8.089 43.218 -99.200 -91.000 HIS 5 0.900 -44.809 10.110 51.708 -99.200 -91.000 PHE 30 1.000 -51.023 15.424 35.043 -99.200 -91.000 HIS 36 0.900 -43.851 28.009 31.859 -99.200 -91.000 PHE 47 1.000 -41.974 42.141 36.193 -99.200 -91.000 TYR 48 0.840 -48.495 42.759 27.669 -99.200 -91.000 PHE 66 1.000 -43.494 41.211 28.858 -99.200 -91.000 HIS 76 0.900 -46.848 26.614 28.470 -99.200 -91.000 TRP 79 1.040 -50.668 19.666 27.641 -99.200 -91.000 TRP6 79 1.020 -48.400 19.518 28.314 -99.200 -91.000 PHE 104 1.000 -45.176 18.565 24.755 -99.200 -91.000 PHE 119 1.000 -42.667 35.380 25.962 -99.200 -91.000 TYR 122 0.840 -35.988 42.075 18.945 -99.200 -91.000 PHE 140 1.000 -38.354 50.341 32.022 -99.200 -91.000 PHE 143 1.000 -43.537 49.149 35.908 -99.200 -91.000 HIS 150 0.900 -46.791 41.511 43.891 -99.200 -91.000 TYR 172 0.840 -43.219 21.071 28.394 -99.200 -91.000 HIS 182 0.900 -39.893 5.376 36.376 -99.200 -91.000 HIS 190 0.900 -41.713 2.946 25.383 -99.200 -91.000 TYR 206 0.840 -40.217 26.638 14.209 -99.200 -91.000 HIS 218 0.900 -29.942 43.672 17.227 -99.200 -91.000 TYR 223 0.840 -20.784 41.958 13.678 -99.200 -91.000 PHE 243 1.000 -15.956 39.252 -2.452 -99.200 -91.000 HIS 255 0.900 -17.698 29.822 14.824 -99.200 -91.000 TRP 261 1.040 -3.715 36.392 7.677 -99.200 -91.000 TRP6 261 1.020 -4.928 37.902 6.324 -99.200 -91.000 HIS 272 0.900 -15.745 39.503 14.819 -99.200 -91.000 PHE 296 1.000 -1.940 36.359 2.207 -99.200 -91.000 PHE 317 1.000 -8.382 27.506 11.177 -99.200 -91.000 PHE 318 1.000 -0.933 25.410 7.250 -99.200 -91.000 TYR 331 0.840 -6.180 34.059 2.710 -99.200 -91.000 TRP 344 1.040 -12.954 29.465 14.551 -99.200 -91.000 TRP6 344 1.020 -13.883 30.798 12.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcgA1 GLN 714 HA 0.04 -0.02 0.19 -0.75 4.36 3.82 1xcgA1 GLN 714 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 1xcgA1 GLN 714 HB3 0.05 -0.05 0.06 -0.04 2.02 2.05 1xcgA1 GLN 714 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1xcgA1 GLN 714 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1xcgA1 GLN 714 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1xcgA1 GLN 714 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 1xcgA1 ASN 715 H 0.07 0.23 0.05 -0.55 8.53 8.34 1xcgA1 ASN 715 HA 0.12 0.13 0.79 -0.75 4.76 5.04 1xcgA1 ASN 715 HB2 0.17 0.05 -0.38 -0.04 2.88 2.68 1xcgA1 ASN 715 HB3 0.22 -0.19 -0.11 -0.04 2.79 2.66 1xcgA1 ASN 715 HD21 0.09 -0.02 0.04 -0.04 7.03 7.10 1xcgA1 ASN 715 HD22 0.10 0.30 0.15 -0.04 7.74 8.25 1xcgA1 TRP 716 H 0.25 0.18 0.14 -0.55 7.97 7.99 1xcgA1 TRP 716 HA -0.01 0.07 0.47 -0.75 4.62 4.40 1xcgA1 TRP 716 HB2 -0.04 0.01 0.13 -0.04 3.23 3.29 1xcgA1 TRP 716 HB3 -0.05 -0.08 0.08 -0.04 3.23 3.14 1xcgA1 TRP 716 HD1 -0.03 -0.07 0.05 -0.04 7.22 7.14 1xcgA1 TRP 716 HE1 -0.02 0.18 0.08 -0.04 10.20 10.40 1xcgA1 TRP 716 HE3 -0.08 -0.11 -0.15 -0.04 7.59 7.21 1xcgA1 TRP 716 HZ2 -0.02 0.05 -0.16 -0.04 7.44 7.27 1xcgA1 TRP 716 HZ3 -0.06 -0.05 -0.00 -0.04 7.13 6.97 1xcgA1 TRP 716 HH2 -0.03 -0.07 -0.09 -0.04 7.19 6.96 1xcgA1 GLN 717 H 0.19 0.02 -0.06 -0.55 8.47 8.07 1xcgA1 GLN 717 HA -0.14 0.14 0.29 -0.75 4.36 3.90 1xcgA1 GLN 717 HB2 -0.30 -0.10 0.04 -0.04 2.15 1.76 1xcgA1 GLN 717 HB3 -0.50 0.06 -0.09 -0.04 2.02 1.44 1xcgA1 GLN 717 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 1xcgA1 GLN 717 HG3 0.20 -0.05 0.05 -0.04 2.39 2.55 1xcgA1 GLN 717 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1xcgA1 GLN 717 HE22 0.06 -0.04 0.01 -0.04 7.69 7.67 1xcgA1 HIS 718 H -0.08 0.00 -0.45 -0.55 8.41 7.34 1xcgA1 HIS 718 HA -0.07 0.12 0.24 -0.75 4.63 4.16 1xcgA1 HIS 718 HB2 -0.02 0.00 -0.03 -0.04 3.26 3.17 1xcgA1 HIS 718 HB3 -0.03 0.01 0.05 -0.04 3.20 3.19 1xcgA1 HIS 718 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 1xcgA1 HIS 718 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1xcgA1 THR 719 H -0.13 0.26 -0.39 -0.55 8.28 7.48 1xcgA1 THR 719 HA -0.07 0.14 0.88 -0.75 4.39 4.58 1xcgA1 THR 719 HB -0.08 -0.06 0.13 -0.04 4.32 4.28 1xcgA1 THR 719 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1xcgA1 VAL 720 H -0.24 0.07 0.13 -0.55 8.24 7.65 1xcgA1 VAL 720 HA -0.22 -0.05 0.43 -0.75 4.13 3.54 1xcgA1 VAL 720 HB -0.21 0.01 0.02 -0.04 2.12 1.91 1xcgA1 VAL 720 HG13 -0.06 -0.00 0.06 -0.04 0.97 0.93 1xcgA1 VAL 720 HG23 -0.27 0.01 0.11 -0.04 0.95 0.75 1xcgA1 GLY 721 H -0.25 0.03 0.19 -0.55 8.43 7.85 1xcgA1 GLY 721 HA2 -0.23 -0.15 0.37 -0.51 4.01 3.49 1xcgA1 GLY 721 HA3 -0.70 0.15 0.53 -0.51 4.01 3.49 1xcgA1 LYS 722 H -0.19 0.01 0.14 -0.55 8.42 7.82 1xcgA1 LYS 722 HA -0.18 0.37 0.76 -0.75 4.32 4.52 1xcgA1 LYS 722 HB2 -0.08 0.04 0.08 -0.04 1.87 1.87 1xcgA1 LYS 722 HB3 -0.13 0.32 0.07 -0.04 1.79 2.01 1xcgA1 LYS 722 HG2 -0.07 -0.01 0.06 -0.04 1.46 1.40 1xcgA1 LYS 722 HG3 -0.07 -0.11 -0.06 -0.04 1.46 1.18 1xcgA1 LYS 722 HD2 -0.04 0.07 -0.00 -0.04 1.69 1.68 1xcgA1 LYS 722 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1xcgA1 LYS 722 HE2 -0.04 0.03 -0.14 -0.04 2.99 2.80 1xcgA1 LYS 722 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xcgA1 ASP 723 H -0.09 0.02 0.13 -0.55 8.40 7.92 1xcgA1 ASP 723 HA -0.04 0.22 0.67 -0.75 4.63 4.72 1xcgA1 ASP 723 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.74 1xcgA1 ASP 723 HB3 -0.03 0.02 -0.01 -0.04 2.70 2.64 1xcgA1 VAL 724 H -0.07 -0.01 -0.26 -0.55 8.24 7.35 1xcgA1 VAL 724 HA 0.01 0.22 0.63 -0.75 4.13 4.23 1xcgA1 VAL 724 HB -0.01 -0.06 0.02 -0.04 2.12 2.04 1xcgA1 VAL 724 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.85 1xcgA1 VAL 724 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1xcgA1 VAL 725 H -0.05 0.18 -0.46 -0.55 8.24 7.37 1xcgA1 VAL 725 HA 0.15 0.06 0.53 -0.75 4.13 4.12 1xcgA1 VAL 725 HB -0.09 0.39 0.13 -0.04 2.12 2.51 1xcgA1 VAL 725 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 1xcgA1 VAL 725 HG23 0.13 -0.03 0.03 -0.04 0.95 1.04 1xcgA1 ALA 726 H 0.00 0.16 -0.37 -0.55 8.40 7.65 1xcgA1 ALA 726 HA 0.01 0.08 0.23 -0.75 4.34 3.91 1xcgA1 ALA 726 HB3 0.00 0.03 0.04 -0.04 1.41 1.43 1xcgA1 GLY 727 H 0.03 0.14 -0.65 -0.55 8.43 7.40 1xcgA1 GLY 727 HA2 0.02 0.13 0.64 -0.51 4.01 4.28 1xcgA1 GLY 727 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 1xcgA1 LEU 728 H 0.05 0.27 -0.10 -0.55 8.37 8.04 1xcgA1 LEU 728 HA 0.02 0.06 0.43 -0.75 4.35 4.10 1xcgA1 LEU 728 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 1xcgA1 LEU 728 HB3 0.01 -0.14 0.08 -0.04 1.64 1.55 1xcgA1 LEU 728 HG 0.07 0.04 0.03 -0.04 1.64 1.73 1xcgA1 LEU 728 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.99 1xcgA1 LEU 728 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xcgA1 THR 729 H -0.00 0.04 0.18 -0.55 8.28 7.95 1xcgA1 THR 729 HA -0.00 0.23 0.66 -0.75 4.39 4.53 1xcgA1 THR 729 HB -0.00 0.15 0.16 -0.04 4.32 4.59 1xcgA1 THR 729 HG23 -0.01 -0.16 0.10 -0.04 1.22 1.11 1xcgA1 GLN 730 H -0.01 0.21 0.19 -0.55 8.47 8.31 1xcgA1 GLN 730 HA -0.03 0.15 0.52 -0.75 4.36 4.24 1xcgA1 GLN 730 HB2 -0.01 0.08 0.16 -0.04 2.15 2.33 1xcgA1 GLN 730 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1xcgA1 GLN 730 HG2 -0.01 0.04 0.02 -0.04 2.40 2.40 1xcgA1 GLN 730 HG3 -0.05 -0.02 -0.10 -0.04 2.39 2.18 1xcgA1 GLN 730 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1xcgA1 GLN 730 HE22 -0.01 0.01 0.03 -0.04 7.69 7.69 1xcgA1 ARG 731 H -0.03 0.08 -0.07 -0.55 8.46 7.89 1xcgA1 ARG 731 HA -0.10 0.13 0.52 -0.75 4.34 4.14 1xcgA1 ARG 731 HB2 -0.00 -0.07 0.12 -0.04 1.90 1.91 1xcgA1 ARG 731 HB3 0.01 0.13 -0.03 -0.04 1.80 1.87 1xcgA1 ARG 731 HG2 0.07 -0.00 0.04 -0.04 1.67 1.73 1xcgA1 ARG 731 HG3 0.04 -0.01 0.04 -0.04 1.67 1.69 1xcgA1 ARG 731 HD2 0.14 0.01 0.05 -0.04 3.22 3.38 1xcgA1 ARG 731 HD3 0.13 0.09 0.04 -0.04 3.22 3.43 1xcgA1 GLU 732 H -0.05 0.00 -0.22 -0.55 8.60 7.79 1xcgA1 GLU 732 HA -0.10 0.16 0.57 -0.75 4.29 4.17 1xcgA1 GLU 732 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.08 1xcgA1 GLU 732 HB3 -0.04 0.04 0.08 -0.04 1.99 2.02 1xcgA1 GLU 732 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1xcgA1 GLU 732 HG3 -0.08 0.04 0.00 -0.04 2.34 2.26 1xcgA1 ILE 733 H -0.09 0.39 -0.27 -0.55 8.25 7.72 1xcgA1 ILE 733 HA -0.20 0.09 0.66 -0.75 4.18 3.98 1xcgA1 ILE 733 HB -0.06 0.08 0.20 -0.04 1.89 2.07 1xcgA1 ILE 733 HG12 0.01 0.23 -0.09 -0.04 1.49 1.60 1xcgA1 ILE 733 HG13 0.06 0.01 -0.01 -0.04 1.21 1.22 1xcgA1 ILE 733 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1xcgA1 ILE 733 HD13 0.20 -0.00 -0.02 -0.04 0.88 1.01 1xcgA1 ASP 734 H -0.22 0.60 0.04 -0.55 8.40 8.27 1xcgA1 ASP 734 HA -0.25 -0.02 0.39 -0.75 4.63 3.99 1xcgA1 ASP 734 HB2 -0.81 0.09 0.20 -0.04 2.71 2.16 1xcgA1 ASP 734 HB3 -1.24 -0.00 0.05 -0.04 2.70 1.47 1xcgA1 ARG 735 H -0.26 0.52 -0.18 -0.55 8.46 8.00 1xcgA1 ARG 735 HA -0.04 0.04 0.55 -0.75 4.34 4.13 1xcgA1 ARG 735 HB2 -0.06 0.27 0.23 -0.04 1.90 2.30 1xcgA1 ARG 735 HB3 -0.16 0.04 0.10 -0.04 1.80 1.73 1xcgA1 ARG 735 HG2 -0.10 -0.10 -0.02 -0.04 1.67 1.41 1xcgA1 ARG 735 HG3 0.01 0.02 -0.08 -0.04 1.67 1.57 1xcgA1 ARG 735 HD2 -0.01 0.12 0.01 -0.04 3.22 3.30 1xcgA1 ARG 735 HD3 -0.06 -0.04 0.04 -0.04 3.22 3.12 1xcgA1 GLN 736 H -0.43 0.42 -0.22 -0.55 8.47 7.69 1xcgA1 GLN 736 HA -0.64 0.02 0.53 -0.75 4.36 3.51 1xcgA1 GLN 736 HB2 -1.30 0.11 0.26 -0.04 2.15 1.18 1xcgA1 GLN 736 HB3 -2.92 -0.05 0.09 -0.04 2.02 -0.90 1xcgA1 GLN 736 HG2 -0.54 0.32 0.21 -0.04 2.40 2.35 1xcgA1 GLN 736 HG3 -1.06 -0.05 0.09 -0.04 2.39 1.32 1xcgA1 GLN 736 HE21 -0.17 0.45 0.14 -0.04 6.97 7.35 1xcgA1 GLN 736 HE22 -0.24 -0.02 0.05 -0.04 7.69 7.45 1xcgA1 GLU 737 H -0.36 0.58 -0.13 -0.55 8.60 8.14 1xcgA1 GLU 737 HA -0.11 -0.05 0.53 -0.75 4.29 3.91 1xcgA1 GLU 737 HB2 -0.12 0.18 0.18 -0.04 2.09 2.29 1xcgA1 GLU 737 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.92 1xcgA1 GLU 737 HG2 -0.06 0.19 0.03 -0.04 2.34 2.46 1xcgA1 GLU 737 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.28 1xcgA1 VAL 738 H -0.15 0.54 -0.07 -0.55 8.24 8.02 1xcgA1 VAL 738 HA -0.05 0.02 0.47 -0.75 4.13 3.82 1xcgA1 VAL 738 HB -0.03 0.09 0.06 -0.04 2.12 2.20 1xcgA1 VAL 738 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1xcgA1 VAL 738 HG23 0.06 0.10 0.03 -0.04 0.95 1.10 1xcgA1 ILE 739 H -0.25 0.50 -0.17 -0.55 8.25 7.78 1xcgA1 ILE 739 HA -0.30 0.00 0.51 -0.75 4.18 3.63 1xcgA1 ILE 739 HB -0.41 0.14 0.18 -0.04 1.89 1.76 1xcgA1 ILE 739 HG12 -0.23 -0.09 -0.00 -0.04 1.49 1.13 1xcgA1 ILE 739 HG13 -0.18 -0.03 0.01 -0.04 1.21 0.97 1xcgA1 ILE 739 HG23 -0.83 -0.02 -0.12 -0.04 0.93 -0.08 1xcgA1 ILE 739 HD13 -0.18 0.02 -0.07 -0.04 0.88 0.61 1xcgA1 ASN 740 H -0.30 0.47 -0.22 -0.55 8.53 7.94 1xcgA1 ASN 740 HA -0.11 0.00 0.40 -0.75 4.76 4.29 1xcgA1 ASN 740 HB2 0.07 0.09 0.17 -0.04 2.88 3.18 1xcgA1 ASN 740 HB3 0.01 0.08 0.26 -0.04 2.79 3.10 1xcgA1 ASN 740 HD21 0.20 -0.01 -0.03 -0.04 7.03 7.15 1xcgA1 ASN 740 HD22 0.31 0.03 0.04 -0.04 7.74 8.09 1xcgA1 GLU 741 H -0.05 0.63 -0.03 -0.55 8.60 8.61 1xcgA1 GLU 741 HA 0.04 -0.00 0.38 -0.75 4.29 3.96 1xcgA1 GLU 741 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1xcgA1 GLU 741 HB3 -0.00 0.07 0.11 -0.04 1.99 2.12 1xcgA1 GLU 741 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.16 1xcgA1 GLU 741 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1xcgA1 LEU 742 H -0.04 0.53 -0.25 -0.55 8.37 8.07 1xcgA1 LEU 742 HA 0.10 -0.02 0.43 -0.75 4.35 4.10 1xcgA1 LEU 742 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 1xcgA1 LEU 742 HB3 -0.06 0.15 0.18 -0.04 1.64 1.87 1xcgA1 LEU 742 HG 0.13 -0.01 -0.35 -0.04 1.64 1.37 1xcgA1 LEU 742 HD13 0.40 -0.02 -0.04 -0.04 0.93 1.23 1xcgA1 LEU 742 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1xcgA1 PHE 743 H -0.01 0.72 -0.02 -0.55 8.34 8.48 1xcgA1 PHE 743 HA -0.13 -0.04 0.38 -0.75 4.62 4.07 1xcgA1 PHE 743 HB2 -0.01 0.10 0.21 -0.04 3.15 3.42 1xcgA1 PHE 743 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.93 1xcgA1 PHE 743 HD2 -0.09 -0.05 -0.06 -0.04 7.28 7.05 1xcgA1 PHE 743 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.17 1xcgA1 PHE 743 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.14 1xcgA1 VAL 744 H 0.14 0.81 -0.04 -0.55 8.24 8.60 1xcgA1 VAL 744 HA 0.08 -0.03 0.33 -0.75 4.13 3.75 1xcgA1 VAL 744 HB 0.08 0.09 0.11 -0.04 2.12 2.35 1xcgA1 VAL 744 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1xcgA1 VAL 744 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 1xcgA1 THR 745 H 0.08 0.78 -0.00 -0.55 8.28 8.58 1xcgA1 THR 745 HA 0.06 0.00 0.58 -0.75 4.39 4.28 1xcgA1 THR 745 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 1xcgA1 THR 745 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 1xcgA1 GLU 746 H 0.10 0.63 -0.22 -0.55 8.60 8.57 1xcgA1 GLU 746 HA 0.18 0.01 0.66 -0.75 4.29 4.39 1xcgA1 GLU 746 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 1xcgA1 GLU 746 HB3 -0.03 0.12 0.14 -0.04 1.99 2.19 1xcgA1 GLU 746 HG2 -0.12 -0.02 -0.05 -0.04 2.34 2.11 1xcgA1 GLU 746 HG3 0.14 -0.05 -0.07 -0.04 2.34 2.32 1xcgA1 ALA 747 H 0.05 0.52 0.01 -0.55 8.40 8.42 1xcgA1 ALA 747 HA 0.03 -0.00 0.47 -0.75 4.34 4.08 1xcgA1 ALA 747 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1xcgA1 SER 748 H 0.06 0.41 -0.26 -0.55 8.46 8.13 1xcgA1 SER 748 HA 0.04 0.02 0.40 -0.75 4.49 4.19 1xcgA1 SER 748 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 1xcgA1 SER 748 HB3 0.06 0.05 0.21 -0.04 3.93 4.20 1xcgA1 HIS 749 H 0.15 0.63 -0.09 -0.55 8.41 8.55 1xcgA1 HIS 749 HA -0.02 0.01 0.57 -0.75 4.63 4.43 1xcgA1 HIS 749 HB2 -0.02 0.10 0.18 -0.04 3.26 3.48 1xcgA1 HIS 749 HB3 -0.03 0.09 0.17 -0.04 3.20 3.40 1xcgA1 HIS 749 HD2 -0.72 0.03 -0.10 -0.04 6.97 6.13 1xcgA1 HIS 749 HE1 -0.08 -0.11 -0.48 -0.04 7.75 7.04 1xcgA1 LEU 750 H 0.07 0.61 -0.15 -0.55 8.37 8.35 1xcgA1 LEU 750 HA -0.09 -0.04 0.38 -0.75 4.35 3.86 1xcgA1 LEU 750 HB2 0.06 0.21 0.16 -0.04 1.64 2.03 1xcgA1 LEU 750 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1xcgA1 LEU 750 HG 0.11 0.00 -0.12 -0.04 1.64 1.59 1xcgA1 LEU 750 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1xcgA1 LEU 750 HD23 0.03 -0.01 0.06 -0.04 0.89 0.92 1xcgA1 ARG 751 H -0.01 0.52 -0.25 -0.55 8.46 8.17 1xcgA1 ARG 751 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 1xcgA1 ARG 751 HB2 0.01 -0.00 0.10 -0.04 1.90 1.96 1xcgA1 ARG 751 HB3 0.01 0.20 0.19 -0.04 1.80 2.16 1xcgA1 ARG 751 HG2 0.01 0.04 -0.16 -0.04 1.67 1.52 1xcgA1 ARG 751 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 1xcgA1 ARG 751 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1xcgA1 ARG 751 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1xcgA1 THR 752 H -0.06 0.47 -0.15 -0.55 8.28 7.99 1xcgA1 THR 752 HA -0.00 0.06 0.57 -0.75 4.39 4.26 1xcgA1 THR 752 HB -0.15 0.12 0.25 -0.04 4.32 4.50 1xcgA1 THR 752 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1xcgA1 LEU 753 H -0.26 0.71 0.03 -0.55 8.37 8.29 1xcgA1 LEU 753 HA -0.09 -0.03 0.40 -0.75 4.35 3.88 1xcgA1 LEU 753 HB2 -0.16 0.16 0.13 -0.04 1.64 1.73 1xcgA1 LEU 753 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 1xcgA1 LEU 753 HG -0.78 0.18 -0.01 -0.04 1.64 0.99 1xcgA1 LEU 753 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1xcgA1 LEU 753 HD23 -0.26 -0.03 -0.02 -0.04 0.89 0.54 1xcgA1 ARG 754 H -0.05 0.53 -0.36 -0.55 8.46 8.03 1xcgA1 ARG 754 HA -0.01 -0.03 0.56 -0.75 4.34 4.11 1xcgA1 ARG 754 HB2 -0.01 0.15 0.13 -0.04 1.90 2.12 1xcgA1 ARG 754 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 1xcgA1 ARG 754 HG2 -0.01 -0.09 -0.00 -0.04 1.67 1.53 1xcgA1 ARG 754 HG3 -0.02 0.24 0.01 -0.04 1.67 1.86 1xcgA1 ARG 754 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 1xcgA1 ARG 754 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1xcgA1 VAL 755 H 0.00 0.53 -0.13 -0.55 8.24 8.10 1xcgA1 VAL 755 HA -0.02 -0.00 0.60 -0.75 4.13 3.95 1xcgA1 VAL 755 HB 0.07 0.19 0.25 -0.04 2.12 2.59 1xcgA1 VAL 755 HG13 0.13 -0.02 -0.20 -0.04 0.97 0.84 1xcgA1 VAL 755 HG23 0.03 0.11 0.07 -0.04 0.95 1.11 1xcgA1 LEU 756 H 0.09 0.60 -0.06 -0.55 8.37 8.45 1xcgA1 LEU 756 HA 0.42 -0.02 0.28 -0.75 4.35 4.28 1xcgA1 LEU 756 HB2 0.11 0.22 0.16 -0.04 1.64 2.09 1xcgA1 LEU 756 HB3 0.28 -0.07 0.03 -0.04 1.64 1.83 1xcgA1 LEU 756 HG 0.13 0.15 -0.03 -0.04 1.64 1.85 1xcgA1 LEU 756 HD13 0.22 0.00 -0.03 -0.04 0.93 1.08 1xcgA1 LEU 756 HD23 0.20 -0.03 -0.10 -0.04 0.89 0.92 1xcgA1 ASP 757 H 0.03 0.45 -0.29 -0.55 8.40 8.04 1xcgA1 ASP 757 HA 0.03 -0.04 0.51 -0.75 4.63 4.38 1xcgA1 ASP 757 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 1xcgA1 ASP 757 HB3 0.01 0.13 0.16 -0.04 2.70 2.96 1xcgA1 LEU 758 H -0.01 0.61 -0.07 -0.55 8.37 8.35 1xcgA1 LEU 758 HA -0.04 0.01 0.29 -0.75 4.35 3.86 1xcgA1 LEU 758 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 1xcgA1 LEU 758 HB3 -0.11 0.02 0.10 -0.04 1.64 1.61 1xcgA1 LEU 758 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 1xcgA1 LEU 758 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 1xcgA1 LEU 758 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 1xcgA1 ILE 759 H -0.11 0.68 0.06 -0.55 8.25 8.32 1xcgA1 ILE 759 HA -0.33 0.10 0.50 -0.75 4.18 3.70 1xcgA1 ILE 759 HB -0.54 0.04 -0.00 -0.04 1.89 1.35 1xcgA1 ILE 759 HG12 -0.27 -0.00 0.09 -0.04 1.49 1.27 1xcgA1 ILE 759 HG13 -0.36 -0.03 -0.02 -0.04 1.21 0.77 1xcgA1 ILE 759 HG23 -0.81 0.01 -0.03 -0.04 0.93 0.06 1xcgA1 ILE 759 HD13 -0.82 0.00 -0.04 -0.04 0.88 -0.02 1xcgA1 PHE 760 H 0.06 0.23 -0.25 -0.55 8.34 7.83 1xcgA1 PHE 760 HA 0.22 0.20 0.92 -0.75 4.62 5.21 1xcgA1 PHE 760 HB2 0.14 0.13 0.22 -0.04 3.15 3.60 1xcgA1 PHE 760 HB3 0.33 -0.04 0.03 -0.04 3.06 3.34 1xcgA1 PHE 760 HD2 0.15 0.02 -0.07 -0.04 7.28 7.34 1xcgA1 PHE 760 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 1xcgA1 PHE 760 HZ 0.01 0.06 -0.14 -0.04 7.32 7.22 1xcgA1 TYR 761 H 0.01 0.77 0.28 -0.55 8.29 8.80 1xcgA1 TYR 761 HA -0.21 -0.01 0.16 -0.75 4.56 3.74 1xcgA1 TYR 761 HB2 -1.43 -0.01 0.11 -0.04 3.06 1.70 1xcgA1 TYR 761 HB3 -0.35 0.05 0.26 -0.04 2.98 2.90 1xcgA1 TYR 761 HD2 -0.08 -0.01 0.00 -0.04 7.15 7.02 1xcgA1 TYR 761 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 1xcgA1 GLN 762 H -0.05 0.69 0.03 -0.55 8.47 8.59 1xcgA1 GLN 762 HA -0.38 0.00 0.34 -0.75 4.36 3.57 1xcgA1 GLN 762 HB2 -0.05 0.13 0.10 -0.04 2.15 2.29 1xcgA1 GLN 762 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 1xcgA1 GLN 762 HG2 0.04 0.08 0.07 -0.04 2.40 2.54 1xcgA1 GLN 762 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.25 1xcgA1 GLN 762 HE21 0.16 -0.01 -0.02 -0.04 6.97 7.05 1xcgA1 GLN 762 HE22 0.23 -0.03 -0.02 -0.04 7.69 7.82 1xcgA1 ARG 763 H -0.00 0.25 -0.29 -0.55 8.46 7.87 1xcgA1 ARG 763 HA 0.01 0.04 0.57 -0.75 4.34 4.20 1xcgA1 ARG 763 HB2 0.26 0.19 0.04 -0.04 1.90 2.34 1xcgA1 ARG 763 HB3 0.34 -0.04 -0.00 -0.04 1.80 2.05 1xcgA1 ARG 763 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1xcgA1 ARG 763 HG3 -0.01 0.12 0.02 -0.04 1.67 1.76 1xcgA1 ARG 763 HD2 -0.06 -0.03 0.04 -0.04 3.22 3.12 1xcgA1 ARG 763 HD3 -0.09 0.17 0.09 -0.04 3.22 3.35 1xcgA1 MET 764 H 0.07 0.76 -0.05 -0.55 8.47 8.70 1xcgA1 MET 764 HA -0.29 -0.03 0.33 -0.75 4.52 3.77 1xcgA1 MET 764 HB2 0.09 0.14 0.03 -0.04 2.15 2.37 1xcgA1 MET 764 HB3 0.07 -0.11 -0.02 -0.04 2.03 1.93 1xcgA1 MET 764 HG2 -0.11 -0.05 -0.01 -0.04 2.63 2.42 1xcgA1 MET 764 HG3 0.31 0.27 0.02 -0.04 2.56 3.13 1xcgA1 MET 764 HE3 0.55 -0.00 -0.05 -0.04 2.10 2.55 1xcgA1 LYS 765 H -0.19 0.41 -0.41 -0.55 8.42 7.67 1xcgA1 LYS 765 HA -0.09 0.01 0.46 -0.75 4.32 3.95 1xcgA1 LYS 765 HB2 -0.53 0.11 0.12 -0.04 1.87 1.53 1xcgA1 LYS 765 HB3 -0.28 0.09 0.17 -0.04 1.79 1.73 1xcgA1 LYS 765 HG2 -0.09 -0.03 0.01 -0.04 1.46 1.30 1xcgA1 LYS 765 HG3 -0.17 -0.03 0.01 -0.04 1.46 1.23 1xcgA1 LYS 765 HD2 -0.19 0.04 -0.00 -0.04 1.69 1.50 1xcgA1 LYS 765 HD3 -0.08 -0.01 -0.09 -0.04 1.68 1.46 1xcgA1 LYS 765 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xcgA1 LYS 765 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xcgA1 LYS 766 H -0.10 0.57 0.06 -0.55 8.42 8.39 1xcgA1 LYS 766 HA -0.05 0.04 0.41 -0.75 4.32 3.97 1xcgA1 LYS 766 HB2 -0.04 -0.07 0.12 -0.04 1.87 1.84 1xcgA1 LYS 766 HB3 -0.06 0.24 0.23 -0.04 1.79 2.15 1xcgA1 LYS 766 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1xcgA1 LYS 766 HG3 -0.02 0.07 -0.35 -0.04 1.46 1.12 1xcgA1 LYS 766 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1xcgA1 LYS 766 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1xcgA1 LYS 766 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1xcgA1 LYS 766 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xcgA1 GLU 767 H -0.06 0.47 -0.25 -0.55 8.60 8.21 1xcgA1 GLU 767 HA -0.02 0.14 0.79 -0.75 4.29 4.45 1xcgA1 GLU 767 HB2 -0.04 0.25 0.04 -0.04 2.09 2.30 1xcgA1 GLU 767 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.86 1xcgA1 GLU 767 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1xcgA1 GLU 767 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1xcgA1 ASN 768 H -0.06 0.23 -0.40 -0.55 8.53 7.76 1xcgA1 ASN 768 HA -0.04 0.10 0.36 -0.75 4.76 4.43 1xcgA1 ASN 768 HB2 -0.02 0.13 -0.34 -0.04 2.88 2.61 1xcgA1 ASN 768 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.78 1xcgA1 ASN 768 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 1xcgA1 ASN 768 HD22 -0.01 0.02 -0.20 -0.04 7.74 7.50 1xcgA1 LEU 769 H -0.09 0.41 0.07 -0.55 8.37 8.21 1xcgA1 LEU 769 HA -0.02 0.09 0.39 -0.75 4.35 4.05 1xcgA1 LEU 769 HB2 -0.17 -0.01 0.12 -0.04 1.64 1.54 1xcgA1 LEU 769 HB3 0.17 -0.06 -0.03 -0.04 1.64 1.69 1xcgA1 LEU 769 HG -1.29 -0.03 -0.04 -0.04 1.64 0.23 1xcgA1 LEU 769 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 1xcgA1 LEU 769 HD23 -0.26 0.05 -0.23 -0.04 0.89 0.42 1xcgA1 MET 770 H -0.03 0.23 -0.09 -0.55 8.47 8.03 1xcgA1 MET 770 HA -0.08 0.17 0.55 -0.75 4.52 4.41 1xcgA1 MET 770 HB2 -0.11 -0.02 0.08 -0.04 2.15 2.06 1xcgA1 MET 770 HB3 -0.20 0.04 -0.19 -0.04 2.03 1.64 1xcgA1 MET 770 HG2 0.03 -0.05 -0.13 -0.04 2.63 2.44 1xcgA1 MET 770 HG3 0.01 0.09 -0.29 -0.04 2.56 2.33 1xcgA1 MET 770 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.08 1xcgA1 PRO 771 HA -0.01 0.13 0.49 -0.51 4.44 4.53 1xcgA1 PRO 771 HB2 -0.01 -0.27 0.05 -0.04 2.28 2.01 1xcgA1 PRO 771 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1xcgA1 PRO 771 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1xcgA1 PRO 771 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 1xcgA1 PRO 771 HD2 -0.06 0.06 0.18 -0.04 3.68 3.83 1xcgA1 PRO 771 HD3 -0.06 0.23 0.18 -0.04 3.65 3.96 1xcgA1 ARG 772 H 0.00 0.21 0.19 -0.55 8.46 8.31 1xcgA1 ARG 772 HA 0.04 0.12 0.45 -0.75 4.34 4.20 1xcgA1 ARG 772 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 1xcgA1 ARG 772 HB3 0.03 0.04 0.00 -0.04 1.80 1.83 1xcgA1 ARG 772 HG2 0.01 0.02 0.13 -0.04 1.67 1.78 1xcgA1 ARG 772 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1xcgA1 ARG 772 HD2 0.03 0.00 0.04 -0.04 3.22 3.25 1xcgA1 ARG 772 HD3 0.03 -0.03 0.07 -0.04 3.22 3.25 1xcgA1 GLU 773 H 0.00 0.07 -0.23 -0.55 8.60 7.90 1xcgA1 GLU 773 HA 0.00 0.11 0.35 -0.75 4.29 4.00 1xcgA1 GLU 773 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1xcgA1 GLU 773 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1xcgA1 GLU 773 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1xcgA1 GLU 773 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1xcgA1 GLU 774 H -0.00 0.08 -0.19 -0.55 8.60 7.94 1xcgA1 GLU 774 HA -0.00 0.09 0.50 -0.75 4.29 4.13 1xcgA1 GLU 774 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 1xcgA1 GLU 774 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.90 1xcgA1 GLU 774 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1xcgA1 GLU 774 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1xcgA1 LEU 775 H 0.04 0.58 -0.22 -0.55 8.37 8.23 1xcgA1 LEU 775 HA 0.15 -0.01 0.36 -0.75 4.35 4.09 1xcgA1 LEU 775 HB2 0.10 0.05 -0.08 -0.04 1.64 1.67 1xcgA1 LEU 775 HB3 0.13 0.08 0.06 -0.04 1.64 1.86 1xcgA1 LEU 775 HG 0.46 -0.01 -0.11 -0.04 1.64 1.94 1xcgA1 LEU 775 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 1xcgA1 LEU 775 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1xcgA1 ALA 776 H 0.07 0.70 -0.12 -0.55 8.40 8.50 1xcgA1 ALA 776 HA 0.11 0.09 0.32 -0.75 4.34 4.10 1xcgA1 ALA 776 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1xcgA1 ARG 777 H -0.01 0.32 -0.42 -0.55 8.46 7.79 1xcgA1 ARG 777 HA -0.12 0.11 0.64 -0.75 4.34 4.22 1xcgA1 ARG 777 HB2 -0.03 0.08 0.13 -0.04 1.90 2.04 1xcgA1 ARG 777 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.73 1xcgA1 ARG 777 HG2 -0.57 -0.01 0.03 -0.04 1.67 1.08 1xcgA1 ARG 777 HG3 -0.19 -0.00 -0.06 -0.04 1.67 1.38 1xcgA1 ARG 777 HD2 -0.41 -0.03 -0.01 -0.04 3.22 2.73 1xcgA1 ARG 777 HD3 -0.30 -0.03 -0.02 -0.04 3.22 2.83 1xcgA1 LEU 778 H -0.02 0.28 -0.30 -0.55 8.37 7.79 1xcgA1 LEU 778 HA -0.24 0.05 0.71 -0.75 4.35 4.12 1xcgA1 LEU 778 HB2 -0.07 0.07 0.06 -0.04 1.64 1.67 1xcgA1 LEU 778 HB3 -0.21 0.03 0.01 -0.04 1.64 1.42 1xcgA1 LEU 778 HG -0.13 -0.01 -0.08 -0.04 1.64 1.39 1xcgA1 LEU 778 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 1xcgA1 LEU 778 HD23 -0.45 -0.02 -0.03 -0.04 0.89 0.35 1xcgA1 PHE 779 H 0.08 0.65 -0.05 -0.55 8.34 8.46 1xcgA1 PHE 779 HA -0.14 0.17 0.82 -0.75 4.62 4.72 1xcgA1 PHE 779 HB2 -0.16 0.06 0.16 -0.04 3.15 3.17 1xcgA1 PHE 779 HB3 -0.31 -0.18 0.12 -0.04 3.06 2.65 1xcgA1 PHE 779 HD2 0.25 0.01 -0.01 -0.04 7.28 7.50 1xcgA1 PHE 779 HE2 0.20 -0.02 -0.05 -0.04 7.38 7.46 1xcgA1 PHE 779 HZ 0.11 -0.04 -0.02 -0.04 7.32 7.32 1xcgA1 PRO 780 HA 0.03 0.23 0.44 -0.51 4.44 4.63 1xcgA1 PRO 780 HB2 0.07 -0.10 -0.12 -0.04 2.28 2.09 1xcgA1 PRO 780 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1xcgA1 PRO 780 HG2 -0.06 0.19 -0.06 -0.04 2.03 2.06 1xcgA1 PRO 780 HG3 -0.08 0.11 -0.02 -0.04 2.03 2.00 1xcgA1 PRO 780 HD2 -0.19 -0.02 0.02 -0.04 3.68 3.45 1xcgA1 PRO 780 HD3 -0.25 0.22 -0.74 -0.04 3.65 2.84 1xcgA1 ASN 781 H 0.24 0.08 -0.36 -0.55 8.53 7.95 1xcgA1 ASN 781 HA 0.06 0.17 0.76 -0.75 4.76 4.99 1xcgA1 ASN 781 HB2 0.07 -0.10 0.10 -0.04 2.88 2.91 1xcgA1 ASN 781 HB3 0.08 0.14 -0.33 -0.04 2.79 2.65 1xcgA1 ASN 781 HD21 0.16 0.31 0.13 -0.04 7.03 7.59 1xcgA1 ASN 781 HD22 0.09 -0.01 0.02 -0.04 7.74 7.79 1xcgA1 LEU 782 H -0.02 0.33 -0.03 -0.55 8.37 8.11 1xcgA1 LEU 782 HA -0.01 0.07 0.34 -0.75 4.35 3.99 1xcgA1 LEU 782 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1xcgA1 LEU 782 HB3 -0.29 0.07 0.08 -0.04 1.64 1.45 1xcgA1 LEU 782 HG -0.06 -0.03 -0.12 -0.04 1.64 1.40 1xcgA1 LEU 782 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 1xcgA1 LEU 782 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.61 1xcgA1 PRO 783 HA 0.01 0.08 0.47 -0.51 4.44 4.49 1xcgA1 PRO 783 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 1xcgA1 PRO 783 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1xcgA1 PRO 783 HG2 0.06 0.11 0.03 -0.04 2.03 2.19 1xcgA1 PRO 783 HG3 0.07 0.07 0.04 -0.04 2.03 2.17 1xcgA1 PRO 783 HD2 -0.01 0.08 -0.06 -0.04 3.68 3.66 1xcgA1 PRO 783 HD3 -0.13 0.11 0.12 -0.04 3.65 3.71 1xcgA1 GLU 784 H 0.02 0.21 -0.32 -0.55 8.60 7.95 1xcgA1 GLU 784 HA 0.01 0.05 0.47 -0.75 4.29 4.07 1xcgA1 GLU 784 HB2 0.02 0.13 0.08 -0.04 2.09 2.29 1xcgA1 GLU 784 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 1xcgA1 GLU 784 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1xcgA1 GLU 784 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.27 1xcgA1 LEU 785 H -0.01 0.51 -0.06 -0.55 8.37 8.26 1xcgA1 LEU 785 HA 0.01 0.04 0.51 -0.75 4.35 4.16 1xcgA1 LEU 785 HB2 -0.16 0.09 0.10 -0.04 1.64 1.62 1xcgA1 LEU 785 HB3 -0.19 0.08 0.14 -0.04 1.64 1.63 1xcgA1 LEU 785 HG 0.00 -0.03 -0.05 -0.04 1.64 1.53 1xcgA1 LEU 785 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1xcgA1 LEU 785 HD23 -0.99 -0.01 -0.01 -0.04 0.89 -0.16 1xcgA1 ILE 786 H -0.01 0.63 -0.08 -0.55 8.25 8.23 1xcgA1 ILE 786 HA 0.05 0.01 0.38 -0.75 4.18 3.87 1xcgA1 ILE 786 HB 0.01 0.09 0.18 -0.04 1.89 2.13 1xcgA1 ILE 786 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1xcgA1 ILE 786 HG13 -0.05 0.03 0.02 -0.04 1.21 1.18 1xcgA1 ILE 786 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1xcgA1 ILE 786 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 1xcgA1 GLU 787 H 0.02 0.45 -0.20 -0.55 8.60 8.32 1xcgA1 GLU 787 HA 0.03 -0.03 0.36 -0.75 4.29 3.90 1xcgA1 GLU 787 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1xcgA1 GLU 787 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 1xcgA1 GLU 787 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1xcgA1 GLU 787 HG3 -0.00 0.03 -0.27 -0.04 2.34 2.05 1xcgA1 ILE 788 H 0.00 0.61 -0.11 -0.55 8.25 8.20 1xcgA1 ILE 788 HA -0.08 0.00 0.51 -0.75 4.18 3.86 1xcgA1 ILE 788 HB -0.05 0.16 0.22 -0.04 1.89 2.17 1xcgA1 ILE 788 HG12 -0.06 -0.05 0.06 -0.04 1.49 1.40 1xcgA1 ILE 788 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.08 1xcgA1 ILE 788 HG23 -0.35 -0.01 -0.09 -0.04 0.93 0.43 1xcgA1 ILE 788 HD13 -0.14 -0.02 -0.03 -0.04 0.88 0.65 1xcgA1 HIS 789 H 0.15 0.41 -0.30 -0.55 8.41 8.12 1xcgA1 HIS 789 HA 0.23 0.11 0.78 -0.75 4.63 4.99 1xcgA1 HIS 789 HB2 0.13 0.11 0.13 -0.04 3.26 3.58 1xcgA1 HIS 789 HB3 0.23 -0.04 0.02 -0.04 3.20 3.36 1xcgA1 HIS 789 HD2 0.10 0.23 0.01 -0.04 6.97 7.27 1xcgA1 HIS 789 HE1 0.29 -0.01 -0.04 -0.04 7.75 7.95 1xcgA1 ASN 790 H 0.13 0.72 0.19 -0.55 8.53 9.02 1xcgA1 ASN 790 HA 0.08 0.02 0.41 -0.75 4.76 4.51 1xcgA1 ASN 790 HB2 0.05 0.06 0.08 -0.04 2.88 3.03 1xcgA1 ASN 790 HB3 0.05 -0.01 0.13 -0.04 2.79 2.91 1xcgA1 ASN 790 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 1xcgA1 ASN 790 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 1xcgA1 SER 791 H 0.06 0.62 -0.09 -0.55 8.46 8.51 1xcgA1 SER 791 HA 0.03 0.03 0.45 -0.75 4.49 4.24 1xcgA1 SER 791 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1xcgA1 SER 791 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1xcgA1 TRP 792 H 0.20 0.29 -0.29 -0.55 7.97 7.62 1xcgA1 TRP 792 HA -0.11 0.03 0.46 -0.75 4.62 4.25 1xcgA1 TRP 792 HB2 -0.17 0.15 0.18 -0.04 3.23 3.35 1xcgA1 TRP 792 HB3 -0.08 0.08 0.15 -0.04 3.23 3.34 1xcgA1 TRP 792 HD1 -0.14 -0.03 0.03 -0.04 7.22 7.03 1xcgA1 TRP 792 HE1 -0.14 0.13 -0.16 -0.04 10.20 9.99 1xcgA1 TRP 792 HE3 -0.02 0.04 0.00 -0.04 7.59 7.57 1xcgA1 TRP 792 HZ2 -0.00 -0.08 -0.11 -0.04 7.44 7.21 1xcgA1 TRP 792 HZ3 0.01 0.00 -0.03 -0.04 7.13 7.06 1xcgA1 TRP 792 HH2 0.15 -0.03 -0.05 -0.04 7.19 7.22 1xcgA1 CYS 793 H 0.11 0.70 -0.14 -0.55 8.50 8.61 1xcgA1 CYS 793 HA -0.26 -0.01 0.41 -0.75 4.58 3.97 1xcgA1 CYS 793 HB2 0.05 0.22 0.11 -0.04 2.97 3.32 1xcgA1 CYS 793 HB3 -0.01 0.07 0.03 -0.04 2.97 3.02 1xcgA1 GLU 794 H -0.02 0.57 -0.14 -0.55 8.60 8.46 1xcgA1 GLU 794 HA -0.07 0.01 0.51 -0.75 4.29 3.99 1xcgA1 GLU 794 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 1xcgA1 GLU 794 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1xcgA1 GLU 794 HG2 -0.01 0.12 0.05 -0.04 2.34 2.47 1xcgA1 GLU 794 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.26 1xcgA1 ALA 795 H -0.06 0.54 -0.19 -0.55 8.40 8.15 1xcgA1 ALA 795 HA -0.06 -0.01 0.45 -0.75 4.34 3.97 1xcgA1 ALA 795 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1xcgA1 MET 796 H -0.33 0.48 -0.23 -0.55 8.47 7.84 1xcgA1 MET 796 HA -0.62 -0.02 0.50 -0.75 4.52 3.63 1xcgA1 MET 796 HB2 -0.54 0.24 0.22 -0.04 2.15 2.03 1xcgA1 MET 796 HB3 -1.19 -0.06 -0.01 -0.04 2.03 0.73 1xcgA1 MET 796 HG2 -1.00 -0.08 0.01 -0.04 2.63 1.52 1xcgA1 MET 796 HG3 -0.89 0.16 0.01 -0.04 2.56 1.80 1xcgA1 MET 796 HE3 -1.42 -0.02 -0.12 -0.04 2.10 0.50 1xcgA1 LYS 797 H -0.24 0.53 -0.09 -0.55 8.42 8.07 1xcgA1 LYS 797 HA -0.14 -0.01 0.45 -0.75 4.32 3.87 1xcgA1 LYS 797 HB2 -0.10 -0.00 0.12 -0.04 1.87 1.84 1xcgA1 LYS 797 HB3 -0.09 0.16 0.22 -0.04 1.79 2.03 1xcgA1 LYS 797 HG2 -0.04 0.00 -0.07 -0.04 1.46 1.31 1xcgA1 LYS 797 HG3 -0.05 -0.05 -0.06 -0.04 1.46 1.26 1xcgA1 LYS 797 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1xcgA1 LYS 797 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1xcgA1 LYS 797 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1xcgA1 LYS 797 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1xcgA1 LYS 798 H -0.11 0.51 -0.22 -0.55 8.42 8.05 1xcgA1 LYS 798 HA -0.03 0.01 0.38 -0.75 4.32 3.92 1xcgA1 LYS 798 HB2 -0.05 0.10 0.14 -0.04 1.87 2.03 1xcgA1 LYS 798 HB3 -0.04 0.06 0.06 -0.04 1.79 1.83 1xcgA1 LYS 798 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 1xcgA1 LYS 798 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1xcgA1 LYS 798 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1xcgA1 LYS 798 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1xcgA1 LYS 798 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1xcgA1 LYS 798 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xcgA1 LEU 799 H -0.10 0.45 -0.21 -0.55 8.37 7.96 1xcgA1 LEU 799 HA 0.02 0.01 0.57 -0.75 4.35 4.20 1xcgA1 LEU 799 HB2 -0.03 0.11 0.17 -0.04 1.64 1.85 1xcgA1 LEU 799 HB3 0.07 0.07 0.05 -0.04 1.64 1.78 1xcgA1 LEU 799 HG 0.09 -0.02 -0.01 -0.04 1.64 1.66 1xcgA1 LEU 799 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 1xcgA1 LEU 799 HD23 0.14 0.01 0.01 -0.04 0.89 1.01 1xcgA1 ARG 800 H -0.04 0.48 -0.11 -0.55 8.46 8.24 1xcgA1 ARG 800 HA 0.14 0.07 0.30 -0.75 4.34 4.09 1xcgA1 ARG 800 HB2 -0.00 0.10 0.13 -0.04 1.90 2.09 1xcgA1 ARG 800 HB3 0.02 0.04 -0.01 -0.04 1.80 1.81 1xcgA1 ARG 800 HG2 0.12 -0.04 -0.02 -0.04 1.67 1.68 1xcgA1 ARG 800 HG3 0.24 -0.00 0.01 -0.04 1.67 1.88 1xcgA1 ARG 800 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.21 1xcgA1 ARG 800 HD3 0.18 -0.04 -0.01 -0.04 3.22 3.31 1xcgA1 GLU 801 H 0.00 0.35 -0.45 -0.55 8.60 7.96 1xcgA1 GLU 801 HA 0.02 -0.00 0.36 -0.75 4.29 3.91 1xcgA1 GLU 801 HB2 -0.00 0.20 0.13 -0.04 2.09 2.37 1xcgA1 GLU 801 HB3 0.00 -0.05 -0.06 -0.04 1.99 1.85 1xcgA1 GLU 801 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1xcgA1 GLU 801 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 1xcgA1 GLU 802 H 0.03 0.36 -0.26 -0.55 8.60 8.19 1xcgA1 GLU 802 HA 0.02 0.03 0.40 -0.75 4.29 3.99 1xcgA1 GLU 802 HB2 0.02 -0.09 0.16 -0.04 2.09 2.15 1xcgA1 GLU 802 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1xcgA1 GLU 802 HG2 0.04 0.27 0.11 -0.04 2.34 2.72 1xcgA1 GLU 802 HG3 0.04 0.00 -0.16 -0.04 2.34 2.18 1xcgA1 GLY 803 H 0.05 0.33 -0.66 -0.55 8.43 7.61 1xcgA1 GLY 803 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 1xcgA1 GLY 803 HA3 0.06 0.08 0.70 -0.51 4.01 4.34 1xcgA1 PRO 804 HA 0.17 0.13 0.39 -0.51 4.44 4.63 1xcgA1 PRO 804 HB2 0.05 0.00 -0.08 -0.04 2.28 2.21 1xcgA1 PRO 804 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1xcgA1 PRO 804 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 1xcgA1 PRO 804 HG3 -0.00 -0.03 0.11 -0.04 2.03 2.07 1xcgA1 PRO 804 HD2 0.05 0.12 0.21 -0.04 3.68 4.02 1xcgA1 PRO 804 HD3 0.04 0.17 0.16 -0.04 3.65 3.97 1xcgA1 ILE 805 H 0.15 0.08 -0.26 -0.55 8.25 7.67 1xcgA1 ILE 805 HA 0.26 0.14 0.88 -0.75 4.18 4.70 1xcgA1 ILE 805 HB 0.10 -0.03 0.05 -0.04 1.89 1.97 1xcgA1 ILE 805 HG12 0.37 0.06 -0.07 -0.04 1.49 1.81 1xcgA1 ILE 805 HG13 0.21 -0.11 -0.08 -0.04 1.21 1.19 1xcgA1 ILE 805 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1xcgA1 ILE 805 HD13 0.11 0.00 -0.02 -0.04 0.88 0.93 1xcgA1 ILE 806 H -0.01 0.15 0.04 -0.55 8.25 7.88 1xcgA1 ILE 806 HA 0.06 0.11 0.50 -0.75 4.18 4.09 1xcgA1 ILE 806 HB -0.12 -0.04 0.10 -0.04 1.89 1.79 1xcgA1 ILE 806 HG12 0.22 -0.05 -0.09 -0.04 1.49 1.52 1xcgA1 ILE 806 HG13 0.16 0.10 -0.16 -0.04 1.21 1.27 1xcgA1 ILE 806 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 1xcgA1 ILE 806 HD13 0.15 0.00 -0.10 -0.04 0.88 0.89 1xcgA1 LYS 807 H 0.03 0.14 0.06 -0.55 8.42 8.10 1xcgA1 LYS 807 HA -0.00 0.14 0.59 -0.75 4.32 4.29 1xcgA1 LYS 807 HB2 0.02 0.07 0.20 -0.04 1.87 2.13 1xcgA1 LYS 807 HB3 0.02 -0.21 0.23 -0.04 1.79 1.79 1xcgA1 LYS 807 HG2 0.02 -0.04 0.04 -0.04 1.46 1.43 1xcgA1 LYS 807 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 1xcgA1 LYS 807 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1xcgA1 LYS 807 HD3 0.03 0.06 0.06 -0.04 1.68 1.79 1xcgA1 LYS 807 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1xcgA1 LYS 807 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 1xcgA1 GLU 808 H 0.02 0.11 0.14 -0.55 8.60 8.31 1xcgA1 GLU 808 HA 0.01 0.05 0.52 -0.75 4.29 4.11 1xcgA1 GLU 808 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 1xcgA1 GLU 808 HB3 0.03 -0.15 0.07 -0.04 1.99 1.90 1xcgA1 GLU 808 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1xcgA1 GLU 808 HG3 0.02 0.06 0.11 -0.04 2.34 2.48 1xcgA1 ILE 809 H 0.03 0.03 0.22 -0.55 8.25 7.97 1xcgA1 ILE 809 HA 0.08 0.25 0.94 -0.75 4.18 4.69 1xcgA1 ILE 809 HB 0.01 0.18 -0.21 -0.04 1.89 1.83 1xcgA1 ILE 809 HG12 0.15 -0.13 0.10 -0.04 1.49 1.57 1xcgA1 ILE 809 HG13 0.14 0.09 -0.00 -0.04 1.21 1.39 1xcgA1 ILE 809 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 1xcgA1 ILE 809 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 1xcgA1 SER 810 H 0.04 0.02 0.13 -0.55 8.46 8.10 1xcgA1 SER 810 HA 0.07 0.14 0.30 -0.75 4.49 4.24 1xcgA1 SER 810 HB2 0.03 0.02 -0.09 -0.04 3.95 3.87 1xcgA1 SER 810 HB3 0.02 0.14 0.12 -0.04 3.93 4.18 1xcgA1 ASP 811 H 0.05 0.08 -0.27 -0.55 8.40 7.71 1xcgA1 ASP 811 HA 0.03 0.09 0.39 -0.75 4.63 4.40 1xcgA1 ASP 811 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 1xcgA1 ASP 811 HB3 0.03 0.11 -0.10 -0.04 2.70 2.70 1xcgA1 LEU 812 H 0.09 0.08 -0.26 -0.55 8.37 7.74 1xcgA1 LEU 812 HA 0.15 0.09 0.39 -0.75 4.35 4.23 1xcgA1 LEU 812 HB2 0.12 -0.06 0.09 -0.04 1.64 1.74 1xcgA1 LEU 812 HB3 0.21 0.10 0.03 -0.04 1.64 1.94 1xcgA1 LEU 812 HG 0.04 0.02 -0.05 -0.04 1.64 1.61 1xcgA1 LEU 812 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 1xcgA1 LEU 812 HD23 0.20 -0.00 -0.05 -0.04 0.89 1.00 1xcgA1 MET 813 H 0.19 0.40 -0.16 -0.55 8.47 8.34 1xcgA1 MET 813 HA 0.34 0.09 0.44 -0.75 4.52 4.64 1xcgA1 MET 813 HB2 0.15 0.04 0.12 -0.04 2.15 2.42 1xcgA1 MET 813 HB3 0.31 -0.02 0.02 -0.04 2.03 2.30 1xcgA1 MET 813 HG2 0.19 0.22 -0.03 -0.04 2.63 2.97 1xcgA1 MET 813 HG3 0.17 -0.04 -0.05 -0.04 2.56 2.60 1xcgA1 MET 813 HE3 0.32 0.05 -0.11 -0.04 2.10 2.32 1xcgA1 LEU 814 H 0.06 0.72 -0.01 -0.55 8.37 8.60 1xcgA1 LEU 814 HA 0.01 -0.05 0.39 -0.75 4.35 3.95 1xcgA1 LEU 814 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 1xcgA1 LEU 814 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1xcgA1 LEU 814 HG 0.04 0.16 0.09 -0.04 1.64 1.89 1xcgA1 LEU 814 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1xcgA1 LEU 814 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1xcgA1 ALA 815 H -0.02 0.46 -0.49 -0.55 8.40 7.80 1xcgA1 ALA 815 HA -0.10 -0.01 0.43 -0.75 4.34 3.91 1xcgA1 ALA 815 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1xcgA1 ARG 816 H -0.43 0.33 -0.51 -0.55 8.46 7.30 1xcgA1 ARG 816 HA -0.72 0.17 0.93 -0.75 4.34 3.97 1xcgA1 ARG 816 HB2 -2.18 0.03 -0.01 -0.04 1.90 -0.30 1xcgA1 ARG 816 HB3 -2.64 0.01 0.05 -0.04 1.80 -0.82 1xcgA1 ARG 816 HG2 -2.23 -0.02 0.06 -0.04 1.67 -0.56 1xcgA1 ARG 816 HG3 -2.59 -0.05 -0.02 -0.04 1.67 -1.03 1xcgA1 ARG 816 HD2 -0.81 -0.06 0.05 -0.04 3.22 2.36 1xcgA1 ARG 816 HD3 -0.83 0.01 0.28 -0.04 3.22 2.64 1xcgA1 PHE 817 H -0.34 0.32 0.16 -0.55 8.34 7.92 1xcgA1 PHE 817 HA -0.27 0.23 0.66 -0.75 4.62 4.48 1xcgA1 PHE 817 HB2 -0.18 -0.02 0.01 -0.04 3.15 2.92 1xcgA1 PHE 817 HB3 -0.17 -0.02 0.09 -0.04 3.06 2.92 1xcgA1 PHE 817 HD2 -0.26 -0.00 -0.05 -0.04 7.28 6.92 1xcgA1 PHE 817 HE2 -0.42 -0.01 -0.03 -0.04 7.38 6.88 1xcgA1 PHE 817 HZ -1.75 0.01 -0.03 -0.04 7.32 5.51 1xcgA1 ASP 818 H -0.11 0.40 0.02 -0.55 8.40 8.16 1xcgA1 ASP 818 HA -0.03 0.17 0.92 -0.75 4.63 4.94 1xcgA1 ASP 818 HB2 -0.00 -0.04 -0.04 -0.04 2.71 2.58 1xcgA1 ASP 818 HB3 -0.03 0.14 0.13 -0.04 2.70 2.90 1xcgA1 GLY 819 H -0.04 0.15 0.14 -0.55 8.43 8.13 1xcgA1 GLY 819 HA2 -0.04 0.07 0.33 -0.51 4.01 3.87 1xcgA1 GLY 819 HA3 -0.04 0.10 0.38 -0.51 4.01 3.94 1xcgA1 PRO 820 HA -0.06 0.03 0.39 -0.51 4.44 4.29 1xcgA1 PRO 820 HB2 -0.06 0.07 0.07 -0.04 2.28 2.32 1xcgA1 PRO 820 HB3 -0.05 0.05 0.10 -0.04 2.02 2.07 1xcgA1 PRO 820 HG2 -0.04 0.07 0.10 -0.04 2.03 2.12 1xcgA1 PRO 820 HG3 -0.04 0.05 0.10 -0.04 2.03 2.11 1xcgA1 PRO 820 HD2 -0.05 0.17 0.21 -0.04 3.68 3.98 1xcgA1 PRO 820 HD3 -0.04 0.09 0.22 -0.04 3.65 3.88 1xcgA1 ALA 821 H -0.10 0.21 -0.12 -0.55 8.40 7.84 1xcgA1 ALA 821 HA -0.15 -0.01 0.38 -0.75 4.34 3.81 1xcgA1 ALA 821 HB3 -0.20 0.07 -0.10 -0.04 1.41 1.14 1xcgA1 ARG 822 H -0.11 0.26 -0.79 -0.55 8.46 7.27 1xcgA1 ARG 822 HA -0.12 0.12 0.41 -0.75 4.34 3.99 1xcgA1 ARG 822 HB2 -0.05 0.26 -0.37 -0.04 1.90 1.70 1xcgA1 ARG 822 HB3 -0.07 0.02 -0.23 -0.04 1.80 1.48 1xcgA1 ARG 822 HG2 -0.10 -0.01 -0.38 -0.04 1.67 1.14 1xcgA1 ARG 822 HG3 -0.10 -0.08 -0.16 -0.04 1.67 1.30 1xcgA1 ARG 822 HD2 -0.03 0.12 0.04 -0.04 3.22 3.30 1xcgA1 ARG 822 HD3 -0.04 -0.09 -0.00 -0.04 3.22 3.05 1xcgA1 GLU 823 H -0.10 0.41 -0.20 -0.55 8.60 8.16 1xcgA1 GLU 823 HA -0.17 0.00 0.24 -0.75 4.29 3.61 1xcgA1 GLU 823 HB2 -0.08 0.09 0.16 -0.04 2.09 2.22 1xcgA1 GLU 823 HB3 -0.08 -0.02 -0.00 -0.04 1.99 1.84 1xcgA1 GLU 823 HG2 -0.07 0.13 -0.09 -0.04 2.34 2.27 1xcgA1 GLU 823 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 1xcgA1 GLU 824 H -0.10 0.65 -0.05 -0.55 8.60 8.54 1xcgA1 GLU 824 HA -0.07 -0.02 0.45 -0.75 4.29 3.90 1xcgA1 GLU 824 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.05 1xcgA1 GLU 824 HB3 -0.12 0.15 0.15 -0.04 1.99 2.14 1xcgA1 GLU 824 HG2 -0.08 -0.01 -0.17 -0.04 2.34 2.04 1xcgA1 GLU 824 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.22 1xcgA1 LEU 825 H -0.15 0.61 -0.08 -0.55 8.37 8.20 1xcgA1 LEU 825 HA -0.11 -0.05 0.35 -0.75 4.35 3.78 1xcgA1 LEU 825 HB2 -0.24 0.07 0.19 -0.04 1.64 1.62 1xcgA1 LEU 825 HB3 -0.15 0.13 0.24 -0.04 1.64 1.82 1xcgA1 LEU 825 HG -0.03 -0.04 -0.19 -0.04 1.64 1.34 1xcgA1 LEU 825 HD13 -0.08 -0.04 0.05 -0.04 0.93 0.81 1xcgA1 LEU 825 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 1xcgA1 GLN 826 H -0.16 0.74 -0.07 -0.55 8.47 8.43 1xcgA1 GLN 826 HA -0.06 -0.01 0.45 -0.75 4.36 3.98 1xcgA1 GLN 826 HB2 -0.47 -0.06 0.10 -0.04 2.15 1.68 1xcgA1 GLN 826 HB3 -0.22 -0.02 0.13 -0.04 2.02 1.88 1xcgA1 GLN 826 HG2 -0.36 0.19 0.10 -0.04 2.40 2.29 1xcgA1 GLN 826 HG3 -1.02 -0.01 -0.08 -0.04 2.39 1.23 1xcgA1 GLN 826 HE21 -0.16 -0.02 -0.06 -0.04 6.97 6.69 1xcgA1 GLN 826 HE22 -0.48 0.00 -0.04 -0.04 7.69 7.13 1xcgA1 GLN 827 H -0.16 0.57 -0.16 -0.55 8.47 8.17 1xcgA1 GLN 827 HA 0.03 -0.00 0.41 -0.75 4.36 4.05 1xcgA1 GLN 827 HB2 -0.07 0.22 0.29 -0.04 2.15 2.56 1xcgA1 GLN 827 HB3 -0.00 -0.06 -0.01 -0.04 2.02 1.91 1xcgA1 GLN 827 HG2 0.04 -0.05 0.04 -0.04 2.40 2.40 1xcgA1 GLN 827 HG3 -0.06 0.03 0.05 -0.04 2.39 2.37 1xcgA1 GLN 827 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1xcgA1 GLN 827 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 1xcgA1 VAL 828 H -0.02 0.68 -0.00 -0.55 8.24 8.35 1xcgA1 VAL 828 HA 0.05 -0.00 0.40 -0.75 4.13 3.83 1xcgA1 VAL 828 HB -0.02 0.12 0.13 -0.04 2.12 2.32 1xcgA1 VAL 828 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1xcgA1 VAL 828 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1xcgA1 ALA 829 H 0.04 0.77 0.00 -0.55 8.40 8.66 1xcgA1 ALA 829 HA 0.14 -0.03 0.41 -0.75 4.34 4.11 1xcgA1 ALA 829 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 1xcgA1 ALA 830 H 0.13 0.59 -0.23 -0.55 8.40 8.35 1xcgA1 ALA 830 HA 0.14 -0.04 0.52 -0.75 4.34 4.20 1xcgA1 ALA 830 HB3 0.25 0.02 0.11 -0.04 1.41 1.76 1xcgA1 GLN 831 H 0.12 0.54 -0.10 -0.55 8.47 8.49 1xcgA1 GLN 831 HA 0.07 0.03 0.48 -0.75 4.36 4.19 1xcgA1 GLN 831 HB2 0.08 0.09 0.13 -0.04 2.15 2.41 1xcgA1 GLN 831 HB3 0.11 0.02 0.12 -0.04 2.02 2.22 1xcgA1 GLN 831 HG2 0.05 -0.00 -0.08 -0.04 2.40 2.32 1xcgA1 GLN 831 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 1xcgA1 GLN 831 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1xcgA1 GLN 831 HE22 0.02 0.02 -0.06 -0.04 7.69 7.64 1xcgA1 PHE 832 H 0.25 0.50 -0.13 -0.55 8.34 8.41 1xcgA1 PHE 832 HA 0.03 0.00 0.33 -0.75 4.62 4.23 1xcgA1 PHE 832 HB2 0.06 0.02 0.10 -0.04 3.15 3.29 1xcgA1 PHE 832 HB3 0.07 0.07 0.12 -0.04 3.06 3.28 1xcgA1 PHE 832 HD2 0.06 -0.09 -0.10 -0.04 7.28 7.11 1xcgA1 PHE 832 HE2 0.13 0.02 0.06 -0.04 7.38 7.54 1xcgA1 PHE 832 HZ 0.19 -0.03 0.06 -0.04 7.32 7.50 1xcgA1 CYS 833 H 0.17 0.39 -0.16 -0.55 8.50 8.35 1xcgA1 CYS 833 HA -0.01 0.09 0.53 -0.75 4.58 4.43 1xcgA1 CYS 833 HB2 0.11 0.07 0.13 -0.04 2.97 3.24 1xcgA1 CYS 833 HB3 0.07 -0.07 0.03 -0.04 2.97 2.95 1xcgA1 SER 834 H 0.06 0.62 0.06 -0.55 8.46 8.66 1xcgA1 SER 834 HA 0.02 -0.08 0.25 -0.75 4.49 3.92 1xcgA1 SER 834 HB2 0.03 0.04 -0.05 -0.04 3.95 3.93 1xcgA1 SER 834 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1xcgA1 TYR 835 H 0.07 0.26 -0.33 -0.55 8.29 7.73 1xcgA1 TYR 835 HA -0.11 0.10 0.68 -0.75 4.56 4.48 1xcgA1 TYR 835 HB2 -0.08 0.00 0.04 -0.04 3.06 2.99 1xcgA1 TYR 835 HB3 -0.12 0.21 0.06 -0.04 2.98 3.08 1xcgA1 TYR 835 HD2 -0.11 0.15 0.01 -0.04 7.15 7.15 1xcgA1 TYR 835 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.69 1xcgA1 GLN 836 H -0.08 0.65 -0.07 -0.55 8.47 8.43 1xcgA1 GLN 836 HA -0.18 0.08 0.30 -0.75 4.36 3.80 1xcgA1 GLN 836 HB2 -0.14 0.19 0.30 -0.04 2.15 2.46 1xcgA1 GLN 836 HB3 -0.10 -0.06 0.13 -0.04 2.02 1.95 1xcgA1 GLN 836 HG2 -0.15 -0.11 -0.05 -0.04 2.40 2.05 1xcgA1 GLN 836 HG3 -0.28 0.08 0.11 -0.04 2.39 2.26 1xcgA1 GLN 836 HE21 0.14 0.10 0.04 -0.04 6.97 7.20 1xcgA1 GLN 836 HE22 -0.48 0.09 0.06 -0.04 7.69 7.32 1xcgA1 SER 837 H -0.15 0.23 -0.07 -0.55 8.46 7.92 1xcgA1 SER 837 HA -0.12 0.04 0.44 -0.75 4.49 4.10 1xcgA1 SER 837 HB2 -0.10 0.01 0.06 -0.04 3.95 3.88 1xcgA1 SER 837 HB3 -0.09 0.02 0.11 -0.04 3.93 3.93 1xcgA1 ILE 838 H -0.41 0.26 -0.21 -0.55 8.25 7.34 1xcgA1 ILE 838 HA -0.34 0.03 0.48 -0.75 4.18 3.59 1xcgA1 ILE 838 HB -1.45 0.18 0.15 -0.04 1.89 0.72 1xcgA1 ILE 838 HG12 -0.57 -0.05 0.08 -0.04 1.49 0.91 1xcgA1 ILE 838 HG13 -0.97 0.04 0.06 -0.04 1.21 0.31 1xcgA1 ILE 838 HG23 -0.78 -0.02 -0.02 -0.04 0.93 0.07 1xcgA1 ILE 838 HD13 -0.56 -0.01 0.00 -0.04 0.88 0.27 1xcgA1 ALA 839 H -0.38 0.50 0.00 -0.55 8.40 7.98 1xcgA1 ALA 839 HA -0.09 -0.00 0.37 -0.75 4.34 3.87 1xcgA1 ALA 839 HB3 -0.09 0.05 0.03 -0.04 1.41 1.36 1xcgA1 LEU 840 H -0.16 0.71 -0.08 -0.55 8.37 8.30 1xcgA1 LEU 840 HA -0.07 -0.02 0.54 -0.75 4.35 4.04 1xcgA1 LEU 840 HB2 -0.10 0.14 0.12 -0.04 1.64 1.77 1xcgA1 LEU 840 HB3 -0.06 -0.08 0.04 -0.04 1.64 1.50 1xcgA1 LEU 840 HG -0.14 0.17 0.06 -0.04 1.64 1.69 1xcgA1 LEU 840 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.77 1xcgA1 LEU 840 HD23 -0.10 -0.04 -0.04 -0.04 0.89 0.68 1xcgA1 GLU 841 H -0.11 0.42 -0.25 -0.55 8.60 8.11 1xcgA1 GLU 841 HA -0.04 0.01 0.48 -0.75 4.29 4.00 1xcgA1 GLU 841 HB2 -0.10 0.16 0.24 -0.04 2.09 2.35 1xcgA1 GLU 841 HB3 -0.06 0.00 0.00 -0.04 1.99 1.90 1xcgA1 GLU 841 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 1xcgA1 GLU 841 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1xcgA1 LEU 842 H -0.08 0.52 -0.08 -0.55 8.37 8.19 1xcgA1 LEU 842 HA -0.03 -0.00 0.47 -0.75 4.35 4.03 1xcgA1 LEU 842 HB2 -0.06 0.16 0.20 -0.04 1.64 1.90 1xcgA1 LEU 842 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 1xcgA1 LEU 842 HG -0.01 -0.00 0.00 -0.04 1.64 1.59 1xcgA1 LEU 842 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1xcgA1 LEU 842 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 1xcgA1 ILE 843 H -0.02 0.50 -0.17 -0.55 8.25 8.00 1xcgA1 ILE 843 HA 0.02 0.00 0.48 -0.75 4.18 3.93 1xcgA1 ILE 843 HB 0.03 0.11 0.15 -0.04 1.89 2.14 1xcgA1 ILE 843 HG12 0.02 0.09 -0.04 -0.04 1.49 1.51 1xcgA1 ILE 843 HG13 0.23 -0.05 -0.03 -0.04 1.21 1.33 1xcgA1 ILE 843 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.00 1xcgA1 ILE 843 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1xcgA1 LYS 844 H 0.02 0.51 -0.19 -0.55 8.42 8.21 1xcgA1 LYS 844 HA 0.07 -0.02 0.49 -0.75 4.32 4.10 1xcgA1 LYS 844 HB2 0.01 0.18 0.25 -0.04 1.87 2.26 1xcgA1 LYS 844 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1xcgA1 LYS 844 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1xcgA1 LYS 844 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1xcgA1 LYS 844 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1xcgA1 LYS 844 HD3 -0.00 0.05 -0.00 -0.04 1.68 1.68 1xcgA1 LYS 844 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1xcgA1 LYS 844 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1xcgA1 THR 845 H 0.01 0.55 -0.07 -0.55 8.28 8.22 1xcgA1 THR 845 HA 0.02 0.02 0.39 -0.75 4.39 4.06 1xcgA1 THR 845 HB -0.01 0.11 0.20 -0.04 4.32 4.57 1xcgA1 THR 845 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1xcgA1 LYS 846 H -0.02 0.65 -0.06 -0.55 8.42 8.43 1xcgA1 LYS 846 HA -0.04 -0.02 0.39 -0.75 4.32 3.90 1xcgA1 LYS 846 HB2 -0.22 0.10 0.14 -0.04 1.87 1.85 1xcgA1 LYS 846 HB3 -0.28 0.04 0.14 -0.04 1.79 1.65 1xcgA1 LYS 846 HG2 -0.47 -0.05 -0.10 -0.04 1.46 0.80 1xcgA1 LYS 846 HG3 -0.28 -0.03 0.05 -0.04 1.46 1.16 1xcgA1 LYS 846 HD2 -1.95 -0.01 -0.05 -0.04 1.69 -0.37 1xcgA1 LYS 846 HD3 -0.95 0.09 -0.02 -0.04 1.68 0.77 1xcgA1 LYS 846 HE2 -0.32 0.05 -0.04 -0.04 2.99 2.64 1xcgA1 LYS 846 HE3 -0.38 -0.05 -0.05 -0.04 2.99 2.47 1xcgA1 GLN 847 H 0.25 0.69 -0.09 -0.55 8.47 8.77 1xcgA1 GLN 847 HA 0.35 -0.09 0.40 -0.75 4.36 4.27 1xcgA1 GLN 847 HB2 0.18 0.25 0.23 -0.04 2.15 2.77 1xcgA1 GLN 847 HB3 0.11 -0.00 -0.02 -0.04 2.02 2.06 1xcgA1 GLN 847 HG2 0.07 -0.06 0.08 -0.04 2.40 2.45 1xcgA1 GLN 847 HG3 0.14 -0.03 -0.01 -0.04 2.39 2.46 1xcgA1 GLN 847 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.87 1xcgA1 GLN 847 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1xcgA1 ARG 848 H 0.08 0.43 -0.40 -0.55 8.46 8.02 1xcgA1 ARG 848 HA 0.06 0.01 0.48 -0.75 4.34 4.13 1xcgA1 ARG 848 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 1xcgA1 ARG 848 HB3 0.04 0.18 0.19 -0.04 1.80 2.16 1xcgA1 ARG 848 HG2 0.03 -0.00 -0.14 -0.04 1.67 1.51 1xcgA1 ARG 848 HG3 0.03 -0.05 0.07 -0.04 1.67 1.67 1xcgA1 ARG 848 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1xcgA1 ARG 848 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1xcgA1 LYS 849 H 0.06 0.38 -0.06 -0.55 8.42 8.25 1xcgA1 LYS 849 HA 0.03 0.14 0.77 -0.75 4.32 4.51 1xcgA1 LYS 849 HB2 0.01 0.13 0.07 -0.04 1.87 2.03 1xcgA1 LYS 849 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1xcgA1 LYS 849 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1xcgA1 LYS 849 HG3 0.02 0.02 -0.09 -0.04 1.46 1.37 1xcgA1 LYS 849 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1xcgA1 LYS 849 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1xcgA1 LYS 849 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1xcgA1 LYS 849 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1xcgA1 GLU 850 H 0.09 0.47 -0.07 -0.55 8.60 8.54 1xcgA1 GLU 850 HA 0.05 0.15 1.04 -0.75 4.29 4.78 1xcgA1 GLU 850 HB2 0.11 0.13 0.18 -0.04 2.09 2.47 1xcgA1 GLU 850 HB3 0.09 -0.15 0.05 -0.04 1.99 1.94 1xcgA1 GLU 850 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1xcgA1 GLU 850 HG3 0.00 -0.01 -0.25 -0.04 2.34 2.04 1xcgA1 SER 851 H 0.06 0.22 0.15 -0.55 8.46 8.35 1xcgA1 SER 851 HA 0.08 0.15 0.22 -0.75 4.49 4.18 1xcgA1 SER 851 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 1xcgA1 SER 851 HB3 0.04 0.07 0.11 -0.04 3.93 4.11 1xcgA1 ARG 852 H 0.09 0.11 -0.08 -0.55 8.46 8.02 1xcgA1 ARG 852 HA 0.08 0.09 0.48 -0.75 4.34 4.24 1xcgA1 ARG 852 HB2 0.06 0.01 0.10 -0.04 1.90 2.04 1xcgA1 ARG 852 HB3 0.09 0.01 0.09 -0.04 1.80 1.94 1xcgA1 ARG 852 HG2 0.11 0.01 -0.25 -0.04 1.67 1.50 1xcgA1 ARG 852 HG3 0.08 -0.01 0.05 -0.04 1.67 1.75 1xcgA1 ARG 852 HD2 0.05 -0.03 0.01 -0.04 3.22 3.20 1xcgA1 ARG 852 HD3 0.06 0.07 -0.03 -0.04 3.22 3.27 1xcgA1 PHE 853 H 0.24 0.17 -0.31 -0.55 8.34 7.89 1xcgA1 PHE 853 HA 0.10 0.08 0.51 -0.75 4.62 4.55 1xcgA1 PHE 853 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 1xcgA1 PHE 853 HB3 0.05 0.20 0.01 -0.04 3.06 3.28 1xcgA1 PHE 853 HD2 0.00 0.04 -0.19 -0.04 7.28 7.10 1xcgA1 PHE 853 HE2 0.02 0.02 -0.04 -0.04 7.38 7.35 1xcgA1 PHE 853 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.30 1xcgA1 GLN 854 H 0.18 0.51 0.06 -0.55 8.47 8.67 1xcgA1 GLN 854 HA 0.01 -0.00 0.57 -0.75 4.36 4.19 1xcgA1 GLN 854 HB2 0.10 0.47 0.27 -0.04 2.15 2.94 1xcgA1 GLN 854 HB3 0.07 -0.02 0.19 -0.04 2.02 2.22 1xcgA1 GLN 854 HG2 0.03 -0.06 -0.24 -0.04 2.40 2.09 1xcgA1 GLN 854 HG3 0.04 -0.05 0.03 -0.04 2.39 2.37 1xcgA1 GLN 854 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1xcgA1 GLN 854 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.59 1xcgA1 LEU 855 H 0.06 0.61 -0.09 -0.55 8.37 8.39 1xcgA1 LEU 855 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1xcgA1 LEU 855 HB2 0.07 0.11 0.19 -0.04 1.64 1.96 1xcgA1 LEU 855 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 1xcgA1 LEU 855 HG 0.04 0.05 0.09 -0.04 1.64 1.78 1xcgA1 LEU 855 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1xcgA1 LEU 855 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1xcgA1 PHE 856 H 0.13 0.43 -0.25 -0.55 8.34 8.09 1xcgA1 PHE 856 HA -0.05 0.01 0.35 -0.75 4.62 4.18 1xcgA1 PHE 856 HB2 -0.02 0.04 0.13 -0.04 3.15 3.26 1xcgA1 PHE 856 HB3 -0.17 0.10 0.22 -0.04 3.06 3.17 1xcgA1 PHE 856 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.03 1xcgA1 PHE 856 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.31 1xcgA1 PHE 856 HZ -0.00 0.07 0.04 -0.04 7.32 7.39 1xcgA1 MET 857 H -0.07 0.59 -0.14 -0.55 8.47 8.30 1xcgA1 MET 857 HA -0.03 -0.04 0.42 -0.75 4.52 4.11 1xcgA1 MET 857 HB2 -0.10 0.17 0.22 -0.04 2.15 2.41 1xcgA1 MET 857 HB3 -0.02 -0.11 0.06 -0.04 2.03 1.93 1xcgA1 MET 857 HG2 -0.69 0.14 0.08 -0.04 2.63 2.12 1xcgA1 MET 857 HG3 -0.33 -0.02 0.02 -0.04 2.56 2.19 1xcgA1 MET 857 HE3 0.47 -0.00 -0.06 -0.04 2.10 2.47 1xcgA1 GLN 858 H -0.05 0.55 -0.10 -0.55 8.47 8.33 1xcgA1 GLN 858 HA -0.02 0.03 0.48 -0.75 4.36 4.10 1xcgA1 GLN 858 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 1xcgA1 GLN 858 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 1xcgA1 GLN 858 HG2 -0.01 0.17 0.18 -0.04 2.40 2.70 1xcgA1 GLN 858 HG3 -0.02 0.01 0.00 -0.04 2.39 2.34 1xcgA1 GLN 858 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 1xcgA1 GLN 858 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1xcgA1 GLU 859 H -0.12 0.60 -0.15 -0.55 8.60 8.39 1xcgA1 GLU 859 HA -0.09 0.00 0.45 -0.75 4.29 3.90 1xcgA1 GLU 859 HB2 -0.10 0.09 0.14 -0.04 2.09 2.18 1xcgA1 GLU 859 HB3 -0.27 0.10 0.16 -0.04 1.99 1.94 1xcgA1 GLU 859 HG2 -0.12 -0.02 -0.05 -0.04 2.34 2.11 1xcgA1 GLU 859 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.24 1xcgA1 ALA 860 H -0.37 0.58 -0.05 -0.55 8.40 8.01 1xcgA1 ALA 860 HA -0.36 0.03 0.36 -0.75 4.34 3.61 1xcgA1 ALA 860 HB3 -0.72 -0.01 0.10 -0.04 1.41 0.74 1xcgA1 GLU 861 H -0.03 0.60 0.02 -0.55 8.60 8.64 1xcgA1 GLU 861 HA 0.14 0.01 0.51 -0.75 4.29 4.20 1xcgA1 GLU 861 HB2 0.05 0.20 0.15 -0.04 2.09 2.45 1xcgA1 GLU 861 HB3 0.07 -0.00 0.04 -0.04 1.99 2.06 1xcgA1 GLU 861 HG2 0.21 0.01 0.21 -0.04 2.34 2.73 1xcgA1 GLU 861 HG3 0.36 -0.03 0.12 -0.04 2.34 2.75 1xcgA1 SER 862 H -0.04 0.34 -0.70 -0.55 8.46 7.51 1xcgA1 SER 862 HA -0.00 0.07 0.62 -0.75 4.49 4.43 1xcgA1 SER 862 HB2 -0.02 -0.12 0.13 -0.04 3.95 3.89 1xcgA1 SER 862 HB3 -0.03 0.15 0.09 -0.04 3.93 4.11 1xcgA1 HIS 863 H 0.05 0.42 -0.35 -0.55 8.41 7.98 1xcgA1 HIS 863 HA -0.06 0.11 0.58 -0.75 4.63 4.50 1xcgA1 HIS 863 HB2 -0.14 0.14 0.19 -0.04 3.26 3.41 1xcgA1 HIS 863 HB3 -0.11 -0.04 0.13 -0.04 3.20 3.15 1xcgA1 HIS 863 HD2 -0.04 -0.54 -0.08 -0.04 6.97 6.27 1xcgA1 HIS 863 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1xcgA1 PRO 864 HA -0.03 0.07 0.37 -0.51 4.44 4.34 1xcgA1 PRO 864 HB2 -0.10 0.00 0.06 -0.04 2.28 2.20 1xcgA1 PRO 864 HB3 -0.07 0.03 0.11 -0.04 2.02 2.06 1xcgA1 PRO 864 HG2 -0.25 0.02 0.11 -0.04 2.03 1.88 1xcgA1 PRO 864 HG3 -0.15 0.08 0.13 -0.04 2.03 2.05 1xcgA1 PRO 864 HD2 -1.08 0.05 0.23 -0.04 3.68 2.84 1xcgA1 PRO 864 HD3 -0.31 0.28 0.32 -0.04 3.65 3.90 1xcgA1 GLN 865 H 0.40 0.11 -0.25 -0.55 8.47 8.18 1xcgA1 GLN 865 HA 0.09 0.09 0.38 -0.75 4.36 4.16 1xcgA1 GLN 865 HB2 0.22 -0.00 0.02 -0.04 2.15 2.35 1xcgA1 GLN 865 HB3 0.07 0.02 0.05 -0.04 2.02 2.11 1xcgA1 GLN 865 HG2 0.07 0.03 0.02 -0.04 2.40 2.47 1xcgA1 GLN 865 HG3 0.13 -0.04 -0.01 -0.04 2.39 2.43 1xcgA1 GLN 865 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 1xcgA1 GLN 865 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1xcgA1 CYS 866 H 0.13 0.61 -0.33 -0.55 8.50 8.36 1xcgA1 CYS 866 HA 0.12 0.06 0.63 -0.75 4.58 4.64 1xcgA1 CYS 866 HB2 0.10 0.21 0.06 -0.04 2.97 3.31 1xcgA1 CYS 866 HB3 0.15 0.10 0.09 -0.04 2.97 3.27 1xcgA1 ARG 867 H 0.06 0.46 -0.23 -0.55 8.46 8.20 1xcgA1 ARG 867 HA 0.03 0.07 0.32 -0.75 4.34 4.00 1xcgA1 ARG 867 HB2 0.04 0.10 -0.09 -0.04 1.90 1.90 1xcgA1 ARG 867 HB3 0.03 -0.05 0.12 -0.04 1.80 1.86 1xcgA1 ARG 867 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.62 1xcgA1 ARG 867 HG3 0.05 0.13 -0.31 -0.04 1.67 1.51 1xcgA1 ARG 867 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1xcgA1 ARG 867 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 1xcgA1 ARG 868 H 0.04 0.13 -0.20 -0.55 8.46 7.87 1xcgA1 ARG 868 HA 0.03 0.08 0.21 -0.75 4.34 3.90 1xcgA1 ARG 868 HB2 0.02 0.14 -0.07 -0.04 1.90 1.96 1xcgA1 ARG 868 HB3 0.02 -0.04 0.15 -0.04 1.80 1.88 1xcgA1 ARG 868 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 1xcgA1 ARG 868 HG3 0.01 -0.07 -0.23 -0.04 1.67 1.34 1xcgA1 ARG 868 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xcgA1 ARG 868 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1xcgA1 LEU 869 H 0.06 0.43 -0.57 -0.55 8.37 7.74 1xcgA1 LEU 869 HA 0.03 0.12 0.90 -0.75 4.35 4.65 1xcgA1 LEU 869 HB2 0.06 0.21 0.03 -0.04 1.64 1.89 1xcgA1 LEU 869 HB3 0.04 -0.18 0.07 -0.04 1.64 1.53 1xcgA1 LEU 869 HG 0.03 0.22 -0.17 -0.04 1.64 1.68 1xcgA1 LEU 869 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xcgA1 LEU 869 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1xcgA1 GLN 870 H 0.02 0.07 0.15 -0.55 8.47 8.17 1xcgA1 GLN 870 HA 0.07 0.26 0.79 -0.75 4.36 4.73 1xcgA1 GLN 870 HB2 0.01 -0.05 0.08 -0.04 2.15 2.14 1xcgA1 GLN 870 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 1xcgA1 GLN 870 HG2 0.04 0.09 -0.05 -0.04 2.40 2.43 1xcgA1 GLN 870 HG3 0.03 0.07 -0.13 -0.04 2.39 2.31 1xcgA1 GLN 870 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1xcgA1 GLN 870 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1xcgA1 LEU 871 H -0.09 0.24 0.14 -0.55 8.37 8.11 1xcgA1 LEU 871 HA -0.52 0.09 0.41 -0.75 4.35 3.57 1xcgA1 LEU 871 HB2 -0.50 0.06 0.16 -0.04 1.64 1.32 1xcgA1 LEU 871 HB3 -0.21 -0.01 0.08 -0.04 1.64 1.47 1xcgA1 LEU 871 HG -1.31 0.03 0.02 -0.04 1.64 0.34 1xcgA1 LEU 871 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.83 1xcgA1 LEU 871 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 1xcgA1 ARG 872 H -0.07 0.12 -0.17 -0.55 8.46 7.79 1xcgA1 ARG 872 HA -0.07 0.06 0.29 -0.75 4.34 3.87 1xcgA1 ARG 872 HB2 -0.04 0.05 0.07 -0.04 1.90 1.95 1xcgA1 ARG 872 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 1xcgA1 ARG 872 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1xcgA1 ARG 872 HG3 -0.02 0.01 -0.11 -0.04 1.67 1.51 1xcgA1 ARG 872 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1xcgA1 ARG 872 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1xcgA1 ASP 873 H -0.02 0.24 -0.39 -0.55 8.40 7.67 1xcgA1 ASP 873 HA 0.00 0.10 0.69 -0.75 4.63 4.67 1xcgA1 ASP 873 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 1xcgA1 ASP 873 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 1xcgA1 LEU 874 H -0.02 0.46 0.00 -0.55 8.37 8.26 1xcgA1 LEU 874 HA 0.04 0.13 0.49 -0.75 4.35 4.26 1xcgA1 LEU 874 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1xcgA1 LEU 874 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 1xcgA1 LEU 874 HG 0.04 -0.02 -0.14 -0.04 1.64 1.49 1xcgA1 LEU 874 HD13 0.17 -0.01 -0.20 -0.04 0.93 0.85 1xcgA1 LEU 874 HD23 0.07 0.05 -0.03 -0.04 0.89 0.93 1xcgA1 ILE 875 H -0.01 0.51 0.02 -0.55 8.25 8.23 1xcgA1 ILE 875 HA 0.17 0.04 0.24 -0.75 4.18 3.87 1xcgA1 ILE 875 HB -0.04 0.04 0.08 -0.04 1.89 1.93 1xcgA1 ILE 875 HG12 -0.00 0.00 0.10 -0.04 1.49 1.55 1xcgA1 ILE 875 HG13 0.21 -0.05 0.08 -0.04 1.21 1.41 1xcgA1 ILE 875 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.70 1xcgA1 ILE 875 HD13 -0.47 0.04 0.01 -0.04 0.88 0.42 1xcgA1 ILE 876 H 0.04 0.23 -0.58 -0.55 8.25 7.39 1xcgA1 ILE 876 HA 0.08 0.06 0.50 -0.75 4.18 4.07 1xcgA1 ILE 876 HB 0.01 0.09 0.04 -0.04 1.89 1.99 1xcgA1 ILE 876 HG12 0.03 -0.11 0.11 -0.04 1.49 1.48 1xcgA1 ILE 876 HG13 0.02 -0.02 0.07 -0.04 1.21 1.25 1xcgA1 ILE 876 HG23 0.03 0.06 -0.12 -0.04 0.93 0.85 1xcgA1 ILE 876 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 1xcgA1 SER 877 H 0.10 0.52 -0.39 -0.55 8.46 8.15 1xcgA1 SER 877 HA 0.08 0.03 0.25 -0.75 4.49 4.10 1xcgA1 SER 877 HB2 0.17 -0.05 0.07 -0.04 3.95 4.10 1xcgA1 SER 877 HB3 0.08 0.08 0.13 -0.04 3.93 4.17 1xcgA1 GLU 878 H 0.19 0.26 -0.24 -0.55 8.60 8.26 1xcgA1 GLU 878 HA 0.26 0.06 0.44 -0.75 4.29 4.29 1xcgA1 GLU 878 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1xcgA1 GLU 878 HB3 0.22 0.02 0.09 -0.04 1.99 2.29 1xcgA1 GLU 878 HG2 0.08 0.03 -0.00 -0.04 2.34 2.40 1xcgA1 GLU 878 HG3 0.16 -0.01 -0.19 -0.04 2.34 2.26 1xcgA1 MET 879 H 0.14 0.18 -0.10 -0.55 8.47 8.14 1xcgA1 MET 879 HA 0.08 0.02 0.42 -0.75 4.52 4.29 1xcgA1 MET 879 HB2 0.08 -0.01 0.11 -0.04 2.15 2.29 1xcgA1 MET 879 HB3 0.06 0.14 0.13 -0.04 2.03 2.32 1xcgA1 MET 879 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 1xcgA1 MET 879 HG3 0.03 0.01 -0.01 -0.04 2.56 2.55 1xcgA1 MET 879 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 1xcgA1 GLN 880 H 0.04 0.48 -0.17 -0.55 8.47 8.27 1xcgA1 GLN 880 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1xcgA1 GLN 880 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 1xcgA1 GLN 880 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.94 1xcgA1 GLN 880 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.33 1xcgA1 GLN 880 HG3 0.03 0.12 -0.01 -0.04 2.39 2.48 1xcgA1 GLN 880 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 1xcgA1 GLN 880 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1xcgA1 ARG 881 H -0.06 0.69 -0.15 -0.55 8.46 8.39 1xcgA1 ARG 881 HA -0.25 0.00 0.47 -0.75 4.34 3.81 1xcgA1 ARG 881 HB2 -0.50 0.05 0.14 -0.04 1.90 1.56 1xcgA1 ARG 881 HB3 -0.44 0.08 0.20 -0.04 1.80 1.60 1xcgA1 ARG 881 HG2 -1.08 -0.03 0.01 -0.04 1.67 0.53 1xcgA1 ARG 881 HG3 -0.48 -0.02 -0.13 -0.04 1.67 1.00 1xcgA1 ARG 881 HD2 -0.48 -0.08 0.11 -0.04 3.22 2.73 1xcgA1 ARG 881 HD3 -0.23 0.03 0.03 -0.04 3.22 3.00 1xcgA1 LEU 882 H -0.05 0.59 -0.03 -0.55 8.37 8.34 1xcgA1 LEU 882 HA 0.13 -0.02 0.45 -0.75 4.35 4.17 1xcgA1 LEU 882 HB2 0.06 0.16 0.20 -0.04 1.64 2.02 1xcgA1 LEU 882 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.62 1xcgA1 LEU 882 HG 0.14 -0.04 -0.01 -0.04 1.64 1.69 1xcgA1 LEU 882 HD13 0.30 -0.00 0.01 -0.04 0.93 1.20 1xcgA1 LEU 882 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1xcgA1 THR 883 H -0.05 0.43 -0.30 -0.55 8.28 7.81 1xcgA1 THR 883 HA -0.02 0.04 0.47 -0.75 4.39 4.13 1xcgA1 THR 883 HB -0.02 -0.07 0.12 -0.04 4.32 4.30 1xcgA1 THR 883 HG23 -0.00 0.06 0.04 -0.04 1.22 1.28 1xcgA1 LYS 884 H -0.19 0.42 -0.41 -0.55 8.42 7.68 1xcgA1 LYS 884 HA -0.06 0.04 0.55 -0.75 4.32 4.10 1xcgA1 LYS 884 HB2 -0.28 0.26 0.19 -0.04 1.87 1.99 1xcgA1 LYS 884 HB3 -0.11 -0.11 0.00 -0.04 1.79 1.53 1xcgA1 LYS 884 HG2 -0.10 0.05 0.02 -0.04 1.46 1.38 1xcgA1 LYS 884 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 1xcgA1 LYS 884 HD2 -0.05 -0.04 -0.15 -0.04 1.69 1.41 1xcgA1 LYS 884 HD3 -0.06 0.20 -0.06 -0.04 1.68 1.72 1xcgA1 LYS 884 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xcgA1 LYS 884 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1xcgA1 TYR 885 H -0.20 0.38 -0.12 -0.55 8.29 7.81 1xcgA1 TYR 885 HA 0.02 -0.03 0.34 -0.75 4.56 4.14 1xcgA1 TYR 885 HB2 -0.18 0.23 0.18 -0.04 3.06 3.25 1xcgA1 TYR 885 HB3 -0.48 -0.08 0.03 -0.04 2.98 2.40 1xcgA1 TYR 885 HD2 0.18 -0.03 0.05 -0.04 7.15 7.32 1xcgA1 TYR 885 HE2 0.41 -0.02 -0.06 -0.04 6.85 7.14 1xcgA1 PRO 886 HA -0.07 -0.01 0.48 -0.51 4.44 4.33 1xcgA1 PRO 886 HB2 -0.03 0.07 -0.06 -0.04 2.28 2.22 1xcgA1 PRO 886 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1xcgA1 PRO 886 HG2 -0.03 0.11 0.01 -0.04 2.03 2.08 1xcgA1 PRO 886 HG3 -0.06 -0.02 -0.05 -0.04 2.03 1.86 1xcgA1 PRO 886 HD2 -0.01 0.25 -0.42 -0.04 3.68 3.45 1xcgA1 PRO 886 HD3 0.01 0.21 0.10 -0.04 3.65 3.92 1xcgA1 LEU 887 H -0.01 0.32 -0.27 -0.55 8.37 7.86 1xcgA1 LEU 887 HA -0.02 0.01 0.51 -0.75 4.35 4.11 1xcgA1 LEU 887 HB2 -0.02 0.18 0.22 -0.04 1.64 1.98 1xcgA1 LEU 887 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1xcgA1 LEU 887 HG -0.01 -0.03 0.03 -0.04 1.64 1.58 1xcgA1 LEU 887 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1xcgA1 LEU 887 HD23 -0.02 0.04 0.04 -0.04 0.89 0.91 1xcgA1 LEU 888 H 0.03 0.72 0.01 -0.55 8.37 8.58 1xcgA1 LEU 888 HA 0.02 0.02 0.37 -0.75 4.35 4.01 1xcgA1 LEU 888 HB2 0.13 0.13 0.14 -0.04 1.64 1.99 1xcgA1 LEU 888 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 1xcgA1 LEU 888 HG 0.11 -0.04 -0.02 -0.04 1.64 1.65 1xcgA1 LEU 888 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xcgA1 LEU 888 HD23 0.07 0.03 -0.13 -0.04 0.89 0.82 1xcgA1 LEU 889 H 0.03 0.73 -0.05 -0.55 8.37 8.53 1xcgA1 LEU 889 HA 0.01 -0.02 0.42 -0.75 4.35 4.00 1xcgA1 LEU 889 HB2 -0.05 0.10 0.17 -0.04 1.64 1.82 1xcgA1 LEU 889 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1xcgA1 LEU 889 HG 0.05 0.10 0.03 -0.04 1.64 1.78 1xcgA1 LEU 889 HD13 -0.22 -0.02 -0.21 -0.04 0.93 0.44 1xcgA1 LEU 889 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1xcgA1 GLU 890 H -0.03 0.73 -0.04 -0.55 8.60 8.71 1xcgA1 GLU 890 HA -0.06 -0.05 0.41 -0.75 4.29 3.84 1xcgA1 GLU 890 HB2 -0.04 0.30 0.24 -0.04 2.09 2.55 1xcgA1 GLU 890 HB3 -0.04 0.10 0.08 -0.04 1.99 2.09 1xcgA1 GLU 890 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 1xcgA1 GLU 890 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 1xcgA1 SER 891 H -0.03 0.42 -0.51 -0.55 8.46 7.80 1xcgA1 SER 891 HA -0.11 0.02 0.52 -0.75 4.49 4.17 1xcgA1 SER 891 HB2 -0.02 0.00 0.07 -0.04 3.95 3.97 1xcgA1 SER 891 HB3 -0.01 0.20 0.15 -0.04 3.93 4.24 1xcgA1 ILE 892 H -0.04 0.42 -0.04 -0.55 8.25 8.05 1xcgA1 ILE 892 HA -0.01 0.06 0.62 -0.75 4.18 4.10 1xcgA1 ILE 892 HB -0.03 0.05 0.12 -0.04 1.89 1.99 1xcgA1 ILE 892 HG12 -0.05 -0.04 -0.11 -0.04 1.49 1.25 1xcgA1 ILE 892 HG13 -0.01 0.30 -0.01 -0.04 1.21 1.45 1xcgA1 ILE 892 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.70 1xcgA1 ILE 892 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1xcgA1 ILE 893 H -0.10 0.74 -0.01 -0.55 8.25 8.33 1xcgA1 ILE 893 HA -0.20 -0.06 0.41 -0.75 4.18 3.57 1xcgA1 ILE 893 HB -0.13 0.15 0.14 -0.04 1.89 2.01 1xcgA1 ILE 893 HG12 -0.33 -0.10 -0.07 -0.04 1.49 0.95 1xcgA1 ILE 893 HG13 -0.14 0.10 -0.02 -0.04 1.21 1.10 1xcgA1 ILE 893 HG23 -0.37 -0.01 -0.09 -0.04 0.93 0.42 1xcgA1 ILE 893 HD13 -0.11 -0.00 -0.27 -0.04 0.88 0.45 1xcgA1 LYS 894 H -0.14 0.47 -0.20 -0.55 8.42 7.99 1xcgA1 LYS 894 HA -0.10 -0.03 0.33 -0.75 4.32 3.77 1xcgA1 LYS 894 HB2 -0.19 -0.00 0.13 -0.04 1.87 1.77 1xcgA1 LYS 894 HB3 -0.37 0.13 0.14 -0.04 1.79 1.65 1xcgA1 LYS 894 HG2 -0.99 0.02 -0.06 -0.04 1.46 0.39 1xcgA1 LYS 894 HG3 -0.52 -0.03 -0.24 -0.04 1.46 0.63 1xcgA1 LYS 894 HD2 -0.11 -0.04 0.03 -0.04 1.69 1.53 1xcgA1 LYS 894 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 1xcgA1 LYS 894 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1xcgA1 LYS 894 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1xcgA1 HIS 895 H -0.15 0.29 -0.54 -0.55 8.41 7.46 1xcgA1 HIS 895 HA -0.01 0.13 0.84 -0.75 4.63 4.84 1xcgA1 HIS 895 HB2 -0.06 0.04 0.07 -0.04 3.26 3.27 1xcgA1 HIS 895 HB3 -0.05 0.04 0.22 -0.04 3.20 3.37 1xcgA1 HIS 895 HD2 -0.02 -0.01 -0.08 -0.04 6.97 6.81 1xcgA1 HIS 895 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1xcgA1 THR 896 H 0.03 0.65 -0.21 -0.55 8.28 8.21 1xcgA1 THR 896 HA 0.04 0.03 0.79 -0.75 4.39 4.49 1xcgA1 THR 896 HB 0.06 0.15 0.14 -0.04 4.32 4.63 1xcgA1 THR 896 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.06 1xcgA1 GLU 897 H 0.04 0.08 0.11 -0.55 8.60 8.28 1xcgA1 GLU 897 HA 0.02 0.07 0.51 -0.75 4.29 4.14 1xcgA1 GLU 897 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1xcgA1 GLU 897 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1xcgA1 GLU 897 HG2 0.02 -0.02 0.13 -0.04 2.34 2.42 1xcgA1 GLU 897 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1xcgA1 GLY 898 H -0.03 0.12 0.21 -0.55 8.43 8.19 1xcgA1 GLY 898 HA2 -0.22 0.04 0.43 -0.51 4.01 3.75 1xcgA1 GLY 898 HA3 -0.21 0.08 0.37 -0.51 4.01 3.73 1xcgA1 GLY 899 H -0.18 0.16 0.13 -0.55 8.43 8.00 1xcgA1 GLY 899 HA2 -0.05 0.03 0.34 -0.51 4.01 3.81 1xcgA1 GLY 899 HA3 -0.04 0.12 0.51 -0.51 4.01 4.08 1xcgA1 THR 900 H -0.00 0.11 -0.64 -0.55 8.28 7.20 1xcgA1 THR 900 HA 0.01 0.17 0.75 -0.75 4.39 4.58 1xcgA1 THR 900 HB 0.06 0.02 0.12 -0.04 4.32 4.48 1xcgA1 THR 900 HG23 0.03 -0.11 0.09 -0.04 1.22 1.19 1xcgA1 SER 901 H 0.02 0.24 0.17 -0.55 8.46 8.34 1xcgA1 SER 901 HA 0.03 0.13 0.55 -0.75 4.49 4.44 1xcgA1 SER 901 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1xcgA1 SER 901 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 1xcgA1 GLU 902 H 0.03 0.14 -0.06 -0.55 8.60 8.17 1xcgA1 GLU 902 HA 0.03 -0.01 0.47 -0.75 4.29 4.02 1xcgA1 GLU 902 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1xcgA1 GLU 902 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 1xcgA1 GLU 902 HG2 0.02 0.13 -0.01 -0.04 2.34 2.44 1xcgA1 GLU 902 HG3 0.02 0.10 -0.26 -0.04 2.34 2.16 1xcgA1 HIS 903 H 0.12 0.13 -0.31 -0.55 8.41 7.81 1xcgA1 HIS 903 HA -0.00 0.08 0.39 -0.75 4.63 4.34 1xcgA1 HIS 903 HB2 -0.01 0.14 -0.03 -0.04 3.26 3.33 1xcgA1 HIS 903 HB3 -0.00 0.06 0.07 -0.04 3.20 3.29 1xcgA1 HIS 903 HD2 -0.02 0.26 -0.09 -0.04 6.97 7.08 1xcgA1 HIS 903 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 1xcgA1 GLU 904 H 0.12 0.35 -0.20 -0.55 8.60 8.32 1xcgA1 GLU 904 HA 0.15 0.06 0.39 -0.75 4.29 4.12 1xcgA1 GLU 904 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 1xcgA1 GLU 904 HB3 0.04 0.03 0.16 -0.04 1.99 2.18 1xcgA1 GLU 904 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 1xcgA1 GLU 904 HG3 0.05 0.00 0.04 -0.04 2.34 2.38 1xcgA1 LYS 905 H 0.03 0.72 0.01 -0.55 8.42 8.63 1xcgA1 LYS 905 HA 0.01 0.06 0.58 -0.75 4.32 4.22 1xcgA1 LYS 905 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1xcgA1 LYS 905 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.71 1xcgA1 LYS 905 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 1xcgA1 LYS 905 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.44 1xcgA1 LYS 905 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 1xcgA1 LYS 905 HD3 0.02 -0.02 -0.23 -0.04 1.68 1.42 1xcgA1 LYS 905 HE2 0.02 0.01 -0.12 -0.04 2.99 2.87 1xcgA1 LYS 905 HE3 0.01 0.05 -0.07 -0.04 2.99 2.95 1xcgA1 LEU 906 H -0.03 0.49 -0.19 -0.55 8.37 8.11 1xcgA1 LEU 906 HA -0.00 0.01 0.57 -0.75 4.35 4.18 1xcgA1 LEU 906 HB2 -0.17 0.14 0.15 -0.04 1.64 1.72 1xcgA1 LEU 906 HB3 -0.09 0.00 -0.00 -0.04 1.64 1.51 1xcgA1 LEU 906 HG -0.01 0.01 0.06 -0.04 1.64 1.66 1xcgA1 LEU 906 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1xcgA1 LEU 906 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 1xcgA1 CYS 907 H -0.08 0.53 -0.12 -0.55 8.50 8.28 1xcgA1 CYS 907 HA -0.07 0.02 0.38 -0.75 4.58 4.15 1xcgA1 CYS 907 HB2 0.03 0.19 0.21 -0.04 2.97 3.35 1xcgA1 CYS 907 HB3 0.02 -0.03 0.01 -0.04 2.97 2.93 1xcgA1 ARG 908 H -0.00 0.32 -0.29 -0.55 8.46 7.93 1xcgA1 ARG 908 HA -0.01 0.05 0.48 -0.75 4.34 4.12 1xcgA1 ARG 908 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1xcgA1 ARG 908 HB3 0.01 0.07 0.21 -0.04 1.80 2.04 1xcgA1 ARG 908 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 1xcgA1 ARG 908 HG3 0.00 -0.00 -0.29 -0.04 1.67 1.33 1xcgA1 ARG 908 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 1xcgA1 ARG 908 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1xcgA1 ALA 909 H 0.00 0.48 -0.17 -0.55 8.40 8.16 1xcgA1 ALA 909 HA 0.02 0.02 0.26 -0.75 4.34 3.88 1xcgA1 ALA 909 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1xcgA1 ARG 910 H -0.05 0.68 -0.08 -0.55 8.46 8.45 1xcgA1 ARG 910 HA -0.14 -0.01 0.50 -0.75 4.34 3.94 1xcgA1 ARG 910 HB2 -0.07 -0.06 0.06 -0.04 1.90 1.79 1xcgA1 ARG 910 HB3 -0.06 0.12 0.12 -0.04 1.80 1.94 1xcgA1 ARG 910 HG2 -0.05 -0.01 -0.34 -0.04 1.67 1.22 1xcgA1 ARG 910 HG3 -0.06 -0.01 0.06 -0.04 1.67 1.63 1xcgA1 ARG 910 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1xcgA1 ARG 910 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1xcgA1 ASP 911 H -0.04 0.52 -0.18 -0.55 8.40 8.16 1xcgA1 ASP 911 HA -0.03 0.01 0.49 -0.75 4.63 4.34 1xcgA1 ASP 911 HB2 -0.02 0.11 0.19 -0.04 2.71 2.95 1xcgA1 ASP 911 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.66 1xcgA1 GLN 912 H -0.04 0.53 -0.15 -0.55 8.47 8.26 1xcgA1 GLN 912 HA -0.02 -0.01 0.60 -0.75 4.36 4.17 1xcgA1 GLN 912 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 1xcgA1 GLN 912 HB3 -0.00 0.31 0.18 -0.04 2.02 2.47 1xcgA1 GLN 912 HG2 -0.01 0.07 0.03 -0.04 2.40 2.45 1xcgA1 GLN 912 HG3 -0.01 -0.12 0.10 -0.04 2.39 2.32 1xcgA1 GLN 912 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1xcgA1 GLN 912 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 1xcgA1 CYS 913 H -0.14 0.54 -0.01 -0.55 8.50 8.34 1xcgA1 CYS 913 HA -0.13 0.02 0.54 -0.75 4.58 4.26 1xcgA1 CYS 913 HB2 -0.21 0.15 0.19 -0.04 2.97 3.06 1xcgA1 CYS 913 HB3 -0.18 -0.01 -0.02 -0.04 2.97 2.72 1xcgA1 ARG 914 H -0.06 0.47 -0.17 -0.55 8.46 8.14 1xcgA1 ARG 914 HA -0.02 0.03 0.50 -0.75 4.34 4.10 1xcgA1 ARG 914 HB2 -0.03 0.18 0.17 -0.04 1.90 2.19 1xcgA1 ARG 914 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1xcgA1 ARG 914 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.60 1xcgA1 ARG 914 HG3 -0.04 0.22 0.10 -0.04 1.67 1.90 1xcgA1 ARG 914 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 1xcgA1 ARG 914 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1xcgA1 GLU 915 H -0.02 0.35 -0.28 -0.55 8.60 8.10 1xcgA1 GLU 915 HA 0.02 0.01 0.48 -0.75 4.29 4.05 1xcgA1 GLU 915 HB2 -0.01 0.17 0.26 -0.04 2.09 2.47 1xcgA1 GLU 915 HB3 -0.00 0.07 0.12 -0.04 1.99 2.14 1xcgA1 GLU 915 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1xcgA1 GLU 915 HG3 0.03 -0.04 0.03 -0.04 2.34 2.33 1xcgA1 ILE 916 H -0.01 0.55 -0.03 -0.55 8.25 8.21 1xcgA1 ILE 916 HA 0.01 -0.00 0.51 -0.75 4.18 3.94 1xcgA1 ILE 916 HB 0.00 0.12 0.26 -0.04 1.89 2.23 1xcgA1 ILE 916 HG12 -0.07 -0.05 0.07 -0.04 1.49 1.40 1xcgA1 ILE 916 HG13 -0.02 0.14 0.10 -0.04 1.21 1.39 1xcgA1 ILE 916 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 1xcgA1 ILE 916 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 1xcgA1 LEU 917 H 0.02 0.69 -0.06 -0.55 8.37 8.48 1xcgA1 LEU 917 HA 0.06 -0.03 0.47 -0.75 4.35 4.10 1xcgA1 LEU 917 HB2 0.01 0.13 0.17 -0.04 1.64 1.91 1xcgA1 LEU 917 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1xcgA1 LEU 917 HG 0.03 0.07 0.05 -0.04 1.64 1.75 1xcgA1 LEU 917 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.87 1xcgA1 LEU 917 HD23 0.03 -0.04 -0.17 -0.04 0.89 0.67 1xcgA1 LYS 918 H 0.04 0.64 -0.13 -0.55 8.42 8.41 1xcgA1 LYS 918 HA 0.02 -0.01 0.55 -0.75 4.32 4.13 1xcgA1 LYS 918 HB2 0.04 0.12 0.23 -0.04 1.87 2.22 1xcgA1 LYS 918 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 1xcgA1 LYS 918 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 1xcgA1 LYS 918 HG3 0.01 0.17 0.07 -0.04 1.46 1.66 1xcgA1 LYS 918 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1xcgA1 LYS 918 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1xcgA1 LYS 918 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1xcgA1 LYS 918 HE3 0.00 0.00 -0.12 -0.04 2.99 2.84 1xcgA1 TYR 919 H 0.17 0.47 -0.26 -0.55 8.29 8.12 1xcgA1 TYR 919 HA 0.00 0.01 0.43 -0.75 4.56 4.24 1xcgA1 TYR 919 HB2 0.00 0.03 0.13 -0.04 3.06 3.18 1xcgA1 TYR 919 HB3 0.01 0.14 0.26 -0.04 2.98 3.35 1xcgA1 TYR 919 HD2 0.01 0.02 -0.18 -0.04 7.15 6.96 1xcgA1 TYR 919 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1xcgA1 VAL 920 H 0.21 0.69 0.12 -0.55 8.24 8.71 1xcgA1 VAL 920 HA 0.15 -0.01 0.56 -0.75 4.13 4.08 1xcgA1 VAL 920 HB 0.09 0.08 0.13 -0.04 2.12 2.38 1xcgA1 VAL 920 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 1xcgA1 VAL 920 HG23 0.15 0.05 0.02 -0.04 0.95 1.13 1xcgA1 ASN 921 H 0.05 0.74 -0.14 -0.55 8.53 8.63 1xcgA1 ASN 921 HA 0.01 -0.04 0.46 -0.75 4.76 4.43 1xcgA1 ASN 921 HB2 0.01 0.10 0.15 -0.04 2.88 3.10 1xcgA1 ASN 921 HB3 -0.00 0.14 0.17 -0.04 2.79 3.06 1xcgA1 ASN 921 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1xcgA1 ASN 921 HD22 -0.02 0.06 -0.17 -0.04 7.74 7.57 1xcgA1 GLU 922 H -0.04 0.53 -0.19 -0.55 8.60 8.35 1xcgA1 GLU 922 HA -0.06 -0.00 0.44 -0.75 4.29 3.92 1xcgA1 GLU 922 HB2 -0.07 0.16 0.19 -0.04 2.09 2.32 1xcgA1 GLU 922 HB3 -0.19 0.06 0.16 -0.04 1.99 1.99 1xcgA1 GLU 922 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.23 1xcgA1 GLU 922 HG3 -0.10 -0.05 0.04 -0.04 2.34 2.20 1xcgA1 ALA 923 H -0.10 0.47 -0.15 -0.55 8.40 8.08 1xcgA1 ALA 923 HA -0.09 0.00 0.40 -0.75 4.34 3.90 1xcgA1 ALA 923 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 1xcgA1 VAL 924 H -0.00 0.61 0.07 -0.55 8.24 8.37 1xcgA1 VAL 924 HA -0.00 0.07 0.63 -0.75 4.13 4.07 1xcgA1 VAL 924 HB -0.01 0.13 0.19 -0.04 2.12 2.39 1xcgA1 VAL 924 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 1xcgA1 VAL 924 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1xcgA1 LYS 925 H -0.03 0.55 -0.19 -0.55 8.42 8.20 1xcgA1 LYS 925 HA -0.02 -0.05 0.31 -0.75 4.32 3.80 1xcgA1 LYS 925 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 1xcgA1 LYS 925 HB3 -0.04 0.17 0.25 -0.04 1.79 2.13 1xcgA1 LYS 925 HG2 -0.03 -0.00 -0.23 -0.04 1.46 1.16 1xcgA1 LYS 925 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1xcgA1 LYS 925 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1xcgA1 LYS 925 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1xcgA1 LYS 925 HE2 -0.03 0.07 0.01 -0.04 2.99 3.00 1xcgA1 LYS 925 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 1xcgA1 GLN 926 H -0.04 0.58 -0.03 -0.55 8.47 8.45 1xcgA1 GLN 926 HA -0.02 0.02 0.43 -0.75 4.36 4.03 1xcgA1 GLN 926 HB2 -0.04 0.07 0.16 -0.04 2.15 2.30 1xcgA1 GLN 926 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1xcgA1 GLN 926 HG2 -0.05 0.20 0.12 -0.04 2.40 2.63 1xcgA1 GLN 926 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1xcgA1 GLN 926 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.95 1xcgA1 GLN 926 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 1xcgA1 THR 927 H -0.01 0.57 -0.05 -0.55 8.28 8.24 1xcgA1 THR 927 HA 0.04 -0.01 0.45 -0.75 4.39 4.11 1xcgA1 THR 927 HB 0.02 0.21 0.21 -0.04 4.32 4.72 1xcgA1 THR 927 HG23 0.17 -0.05 -0.12 -0.04 1.22 1.18 1xcgA1 GLU 928 H -0.02 0.77 0.06 -0.55 8.60 8.87 1xcgA1 GLU 928 HA -0.04 -0.04 0.52 -0.75 4.29 3.96 1xcgA1 GLU 928 HB2 -0.03 0.20 0.16 -0.04 2.09 2.38 1xcgA1 GLU 928 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1xcgA1 GLU 928 HG2 -0.09 -0.10 0.06 -0.04 2.34 2.16 1xcgA1 GLU 928 HG3 -0.08 0.10 0.13 -0.04 2.34 2.45 1xcgA1 ASN 929 H -0.01 0.69 -0.08 -0.55 8.53 8.58 1xcgA1 ASN 929 HA -0.04 -0.05 0.34 -0.75 4.76 4.26 1xcgA1 ASN 929 HB2 -0.01 0.15 0.24 -0.04 2.88 3.21 1xcgA1 ASN 929 HB3 -0.01 -0.11 0.04 -0.04 2.79 2.67 1xcgA1 ASN 929 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.86 1xcgA1 ASN 929 HD22 -0.01 0.01 0.04 -0.04 7.74 7.73 1xcgA1 ARG 930 H 0.01 0.65 -0.15 -0.55 8.46 8.41 1xcgA1 ARG 930 HA -0.01 0.04 0.47 -0.75 4.34 4.08 1xcgA1 ARG 930 HB2 0.02 0.30 0.26 -0.04 1.90 2.44 1xcgA1 ARG 930 HB3 0.05 -0.02 0.07 -0.04 1.80 1.86 1xcgA1 ARG 930 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 1xcgA1 ARG 930 HG3 0.01 0.03 0.10 -0.04 1.67 1.76 1xcgA1 ARG 930 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1xcgA1 ARG 930 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1xcgA1 HIS 931 H 0.10 0.53 -0.08 -0.55 8.41 8.42 1xcgA1 HIS 931 HA -0.02 -0.01 0.39 -0.75 4.63 4.24 1xcgA1 HIS 931 HB2 0.02 0.04 0.15 -0.04 3.26 3.44 1xcgA1 HIS 931 HB3 -0.07 0.12 0.19 -0.04 3.20 3.40 1xcgA1 HIS 931 HD2 0.06 -0.00 0.03 -0.04 6.97 7.01 1xcgA1 HIS 931 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 1xcgA1 ARG 932 H -0.04 0.65 -0.12 -0.55 8.46 8.39 1xcgA1 ARG 932 HA -0.31 -0.00 0.48 -0.75 4.34 3.76 1xcgA1 ARG 932 HB2 -0.12 0.21 0.11 -0.04 1.90 2.06 1xcgA1 ARG 932 HB3 -0.27 0.06 0.04 -0.04 1.80 1.59 1xcgA1 ARG 932 HG2 -0.59 -0.05 -0.06 -0.04 1.67 0.93 1xcgA1 ARG 932 HG3 -0.22 -0.03 0.01 -0.04 1.67 1.39 1xcgA1 ARG 932 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.07 1xcgA1 ARG 932 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1xcgA1 LEU 933 H -0.15 0.61 -0.14 -0.55 8.37 8.14 1xcgA1 LEU 933 HA -0.13 -0.05 0.29 -0.75 4.35 3.71 1xcgA1 LEU 933 HB2 -0.04 0.19 0.19 -0.04 1.64 1.94 1xcgA1 LEU 933 HB3 -0.00 -0.07 -0.18 -0.04 1.64 1.35 1xcgA1 LEU 933 HG -0.03 0.04 0.02 -0.04 1.64 1.63 1xcgA1 LEU 933 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 1xcgA1 LEU 933 HD23 0.12 -0.04 -0.07 -0.04 0.89 0.85 1xcgA1 GLU 934 H -0.10 0.71 -0.06 -0.55 8.60 8.60 1xcgA1 GLU 934 HA -0.04 -0.03 0.52 -0.75 4.29 3.99 1xcgA1 GLU 934 HB2 -0.15 0.15 0.17 -0.04 2.09 2.22 1xcgA1 GLU 934 HB3 -0.09 -0.05 -0.01 -0.04 1.99 1.80 1xcgA1 GLU 934 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1xcgA1 GLU 934 HG3 -0.03 0.15 0.07 -0.04 2.34 2.49 1xcgA1 GLY 935 H -0.24 0.49 -0.25 -0.55 8.43 7.88 1xcgA1 GLY 935 HA2 -0.08 0.01 0.49 -0.51 4.01 3.92 1xcgA1 GLY 935 HA3 -0.15 0.09 0.31 -0.51 4.01 3.74 1xcgA1 TYR 936 H -0.06 0.40 -0.17 -0.55 8.29 7.91 1xcgA1 TYR 936 HA -0.03 0.05 0.47 -0.75 4.56 4.29 1xcgA1 TYR 936 HB2 -0.00 0.09 0.11 -0.04 3.06 3.22 1xcgA1 TYR 936 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.80 1xcgA1 TYR 936 HD2 -0.00 -0.02 -0.15 -0.04 7.15 6.93 1xcgA1 TYR 936 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.71 1xcgA1 GLN 937 H 0.08 0.59 -0.10 -0.55 8.47 8.50 1xcgA1 GLN 937 HA 0.06 -0.06 0.48 -0.75 4.36 4.09 1xcgA1 GLN 937 HB2 0.04 0.05 0.17 -0.04 2.15 2.36 1xcgA1 GLN 937 HB3 0.02 0.22 0.14 -0.04 2.02 2.36 1xcgA1 GLN 937 HG2 0.02 -0.04 0.04 -0.04 2.40 2.39 1xcgA1 GLN 937 HG3 0.02 0.08 -0.06 -0.04 2.39 2.39 1xcgA1 GLN 937 HE21 0.04 -0.08 0.05 -0.04 6.97 6.93 1xcgA1 GLN 937 HE22 0.03 0.11 0.04 -0.04 7.69 7.83 1xcgA1 LYS 938 H 0.03 0.32 -0.32 -0.55 8.42 7.89 1xcgA1 LYS 938 HA 0.01 0.04 0.51 -0.75 4.32 4.14 1xcgA1 LYS 938 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 1xcgA1 LYS 938 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 1xcgA1 LYS 938 HG2 0.00 -0.04 0.05 -0.04 1.46 1.42 1xcgA1 LYS 938 HG3 -0.01 0.17 0.08 -0.04 1.46 1.66 1xcgA1 LYS 938 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1xcgA1 LYS 938 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1xcgA1 LYS 938 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1xcgA1 LYS 938 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1xcgA1 ARG 939 H 0.05 0.27 -0.25 -0.55 8.46 7.97 1xcgA1 ARG 939 HA 0.01 0.10 0.64 -0.75 4.34 4.35 1xcgA1 ARG 939 HB2 0.04 0.06 0.07 -0.04 1.90 2.02 1xcgA1 ARG 939 HB3 0.00 -0.19 0.10 -0.04 1.80 1.67 1xcgA1 ARG 939 HG2 0.02 0.07 0.05 -0.04 1.67 1.76 1xcgA1 ARG 939 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 1xcgA1 ARG 939 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1xcgA1 ARG 939 HD3 0.13 0.05 -0.09 -0.04 3.22 3.26 1xcgA1 LEU 940 H 0.04 0.19 -0.49 -0.55 8.37 7.56 1xcgA1 LEU 940 HA 0.01 0.03 0.52 -0.75 4.35 4.16 1xcgA1 LEU 940 HB2 0.05 0.05 0.09 -0.04 1.64 1.78 1xcgA1 LEU 940 HB3 0.04 0.12 0.17 -0.04 1.64 1.93 1xcgA1 LEU 940 HG 0.03 -0.03 -0.29 -0.04 1.64 1.31 1xcgA1 LEU 940 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 1xcgA1 LEU 940 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.80 1xcgA1 ASP 941 H 0.01 0.73 0.43 -0.55 8.40 9.02 1xcgA1 ASP 941 HA 0.02 0.14 0.92 -0.75 4.63 4.96 1xcgA1 ASP 941 HB2 0.01 0.11 0.04 -0.04 2.71 2.82 1xcgA1 ASP 941 HB3 0.01 -0.03 0.21 -0.04 2.70 2.86 1xcgA1 ALA 942 H 0.03 0.28 0.06 -0.55 8.40 8.23 1xcgA1 ALA 942 HA 0.04 0.22 0.93 -0.75 4.34 4.78 1xcgA1 ALA 942 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1xcgA1 THR 943 H 0.03 0.13 -0.24 -0.55 8.28 7.65 1xcgA1 THR 943 HA 0.02 0.14 0.54 -0.75 4.39 4.33 1xcgA1 THR 943 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1xcgA1 THR 943 HG23 0.01 0.01 -0.05 -0.04 1.22 1.16 1xcgA1 ALA 944 H 0.03 0.18 0.06 -0.55 8.40 8.12 1xcgA1 ALA 944 HA 0.02 0.06 0.24 -0.75 4.34 3.91 1xcgA1 ALA 944 HB3 0.03 0.03 0.16 -0.04 1.41 1.58 1xcgA1 LEU 945 H 0.04 0.27 -1.05 -0.55 8.37 7.09 1xcgA1 LEU 945 HA 0.06 0.08 0.78 -0.75 4.35 4.52 1xcgA1 LEU 945 HB2 0.06 -0.00 -0.14 -0.04 1.64 1.52 1xcgA1 LEU 945 HB3 0.08 0.07 -0.19 -0.04 1.64 1.55 1xcgA1 LEU 945 HG 0.11 -0.01 -0.14 -0.04 1.64 1.56 1xcgA1 LEU 945 HD13 0.08 0.08 -0.34 -0.04 0.93 0.72 1xcgA1 LEU 945 HD23 0.12 0.02 -0.15 -0.04 0.89 0.83 1xcgA1 GLU 946 H 0.03 0.37 0.18 -0.55 8.60 8.63 1xcgA1 GLU 946 HA 0.03 0.12 0.52 -0.75 4.29 4.20 1xcgA1 GLU 946 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 1xcgA1 GLU 946 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1xcgA1 GLU 946 HG2 0.02 0.20 0.28 -0.04 2.34 2.80 1xcgA1 GLU 946 HG3 0.02 -0.16 0.11 -0.04 2.34 2.27 1xcgA1 ARG 947 H 0.02 -0.01 -0.11 -0.55 8.46 7.81 1xcgA1 ARG 947 HA 0.01 0.19 0.84 -0.75 4.34 4.63 1xcgA1 ARG 947 HB2 0.01 0.07 -0.02 -0.04 1.90 1.92 1xcgA1 ARG 947 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1xcgA1 ARG 947 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1xcgA1 ARG 947 HG3 0.02 -0.17 0.04 -0.04 1.67 1.52 1xcgA1 ARG 947 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1xcgA1 ARG 947 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 1xcgA1 ALA 948 H 0.02 -0.05 -0.15 -0.55 8.40 7.68 1xcgA1 ALA 948 HA 0.03 0.19 0.35 -0.75 4.34 4.15 1xcgA1 ALA 948 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.29 1xcgA1 SER 949 H 0.04 -0.02 0.20 -0.55 8.46 8.13 1xcgA1 SER 949 HA 0.01 0.25 0.90 -0.75 4.49 4.89 1xcgA1 SER 949 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 1xcgA1 SER 949 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1xcgA1 ASN 950 H 0.04 0.00 0.17 -0.55 8.53 8.19 1xcgA1 ASN 950 HA 0.02 0.27 0.79 -0.75 4.76 5.09 1xcgA1 ASN 950 HB2 0.02 -0.06 0.04 -0.04 2.88 2.85 1xcgA1 ASN 950 HB3 0.01 0.18 -0.06 -0.04 2.79 2.88 1xcgA1 ASN 950 HD21 0.09 0.08 -0.20 -0.04 7.03 6.95 1xcgA1 ASN 950 HD22 0.05 -0.03 -0.07 -0.04 7.74 7.65 1xcgA1 PRO 951 HA 0.01 0.01 0.48 -0.51 4.44 4.43 1xcgA1 PRO 951 HB2 0.00 0.05 0.09 -0.04 2.28 2.38 1xcgA1 PRO 951 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 1xcgA1 PRO 951 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1xcgA1 PRO 951 HG3 0.00 0.08 0.07 -0.04 2.03 2.13 1xcgA1 PRO 951 HD2 0.01 0.15 0.23 -0.04 3.68 4.03 1xcgA1 PRO 951 HD3 0.01 0.21 0.12 -0.04 3.65 3.95 1xcgA1 LEU 952 H 0.04 0.08 -0.73 -0.55 8.37 7.23 1xcgA1 LEU 952 HA 0.06 0.15 0.65 -0.75 4.35 4.45 1xcgA1 LEU 952 HB2 0.06 -0.03 0.00 -0.04 1.64 1.64 1xcgA1 LEU 952 HB3 0.12 0.03 0.04 -0.04 1.64 1.78 1xcgA1 LEU 952 HG 0.06 0.01 0.04 -0.04 1.64 1.71 1xcgA1 LEU 952 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1xcgA1 LEU 952 HD23 0.10 0.04 0.11 -0.04 0.89 1.09 1xcgA1 ALA 953 H 0.07 0.12 -0.17 -0.55 8.40 7.88 1xcgA1 ALA 953 HA 0.29 0.19 0.88 -0.75 4.34 4.95 1xcgA1 ALA 953 HB3 0.13 0.02 0.01 -0.04 1.41 1.53 1xcgA1 ALA 954 H 0.03 0.01 0.05 -0.55 8.40 7.95 1xcgA1 ALA 954 HA 0.04 0.34 0.28 -0.75 4.34 4.25 1xcgA1 ALA 954 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1xcgA1 GLU 955 H -0.13 0.14 -0.29 -0.55 8.60 7.78 1xcgA1 GLU 955 HA -0.13 0.11 0.47 -0.75 4.29 3.98 1xcgA1 GLU 955 HB2 -0.23 0.02 0.07 -0.04 2.09 1.91 1xcgA1 GLU 955 HB3 -0.23 0.03 0.04 -0.04 1.99 1.79 1xcgA1 GLU 955 HG2 -1.39 0.04 -0.47 -0.04 2.34 0.49 1xcgA1 GLU 955 HG3 -0.61 0.00 -0.13 -0.04 2.34 1.56 1xcgA1 PHE 956 H -0.04 0.36 -0.44 -0.55 8.34 7.66 1xcgA1 PHE 956 HA 0.02 0.14 0.70 -0.75 4.62 4.73 1xcgA1 PHE 956 HB2 0.03 0.15 0.06 -0.04 3.15 3.36 1xcgA1 PHE 956 HB3 0.03 -0.07 0.13 -0.04 3.06 3.11 1xcgA1 PHE 956 HD2 0.03 0.04 -0.03 -0.04 7.28 7.28 1xcgA1 PHE 956 HE2 0.02 0.08 -0.08 -0.04 7.38 7.36 1xcgA1 PHE 956 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.16 1xcgA1 LYS 957 H 0.04 0.38 -0.53 -0.55 8.42 7.75 1xcgA1 LYS 957 HA 0.08 0.06 0.52 -0.75 4.32 4.23 1xcgA1 LYS 957 HB2 0.04 -0.08 0.01 -0.04 1.87 1.79 1xcgA1 LYS 957 HB3 0.04 0.26 0.01 -0.04 1.79 2.05 1xcgA1 LYS 957 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1xcgA1 LYS 957 HG3 0.02 -0.06 -0.23 -0.04 1.46 1.15 1xcgA1 LYS 957 HD2 0.02 -0.03 0.12 -0.04 1.69 1.76 1xcgA1 LYS 957 HD3 0.00 0.08 0.07 -0.04 1.68 1.78 1xcgA1 LYS 957 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xcgA1 LYS 957 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1xcgA1 SER 958 H 0.05 0.19 -0.29 -0.55 8.46 7.87 1xcgA1 SER 958 HA 0.04 0.19 0.78 -0.75 4.49 4.76 1xcgA1 SER 958 HB2 0.03 -0.00 0.12 -0.04 3.95 4.05 1xcgA1 SER 958 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 1xcgA1 LEU 959 H 0.11 0.28 -0.53 -0.55 8.37 7.68 1xcgA1 LEU 959 HA 0.17 0.03 0.17 -0.75 4.35 3.96 1xcgA1 LEU 959 HB2 0.10 0.15 0.01 -0.04 1.64 1.86 1xcgA1 LEU 959 HB3 0.07 -0.12 -0.06 -0.04 1.64 1.49 1xcgA1 LEU 959 HG 0.13 0.02 -0.02 -0.04 1.64 1.73 1xcgA1 LEU 959 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1xcgA1 LEU 959 HD23 0.07 -0.01 -0.23 -0.04 0.89 0.68 1xcgA1 ASP 960 H 0.06 0.05 -0.18 -0.55 8.40 7.78 1xcgA1 ASP 960 HA 0.04 -0.05 0.39 -0.75 4.63 4.26 1xcgA1 ASP 960 HB2 0.04 0.20 -0.00 -0.04 2.71 2.90 1xcgA1 ASP 960 HB3 0.04 0.08 0.31 -0.04 2.70 3.10 1xcgA1 LEU 961 H 0.05 0.15 0.06 -0.55 8.37 8.08 1xcgA1 LEU 961 HA 0.05 0.11 0.30 -0.75 4.35 4.06 1xcgA1 LEU 961 HB2 0.08 0.06 0.02 -0.04 1.64 1.75 1xcgA1 LEU 961 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 1xcgA1 LEU 961 HG 0.06 -0.06 -0.05 -0.04 1.64 1.55 1xcgA1 LEU 961 HD13 0.13 0.01 -0.16 -0.04 0.93 0.87 1xcgA1 LEU 961 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 1xcgA1 THR 962 H 0.03 0.01 -0.41 -0.55 8.28 7.37 1xcgA1 THR 962 HA 0.01 0.12 0.34 -0.75 4.39 4.11 1xcgA1 THR 962 HB 0.02 -0.05 0.03 -0.04 4.32 4.27 1xcgA1 THR 962 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1xcgA1 THR 963 H 0.03 0.29 -0.27 -0.55 8.28 7.78 1xcgA1 THR 963 HA 0.02 0.11 0.60 -0.75 4.39 4.37 1xcgA1 THR 963 HB 0.02 -0.04 0.13 -0.04 4.32 4.40 1xcgA1 THR 963 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 1xcgA1 ARG 964 H 0.03 0.28 -0.41 -0.55 8.46 7.80 1xcgA1 ARG 964 HA 0.02 0.14 0.85 -0.75 4.34 4.60 1xcgA1 ARG 964 HB2 0.03 0.09 0.02 -0.04 1.90 2.00 1xcgA1 ARG 964 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 1xcgA1 ARG 964 HG2 0.03 -0.08 -0.02 -0.04 1.67 1.56 1xcgA1 ARG 964 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1xcgA1 ARG 964 HD2 0.04 -0.07 -0.46 -0.04 3.22 2.69 1xcgA1 ARG 964 HD3 0.05 0.09 -0.12 -0.04 3.22 3.20 1xcgA1 LYS 965 H 0.01 0.06 0.19 -0.55 8.42 8.13 1xcgA1 LYS 965 HA 0.00 0.21 0.90 -0.75 4.32 4.67 1xcgA1 LYS 965 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 1xcgA1 LYS 965 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.76 1xcgA1 LYS 965 HG2 -0.00 0.08 0.01 -0.04 1.46 1.51 1xcgA1 LYS 965 HG3 -0.00 -0.00 -0.06 -0.04 1.46 1.35 1xcgA1 LYS 965 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.69 1xcgA1 LYS 965 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1xcgA1 LYS 965 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xcgA1 LYS 965 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xcgA1 MET 966 H 0.00 0.17 0.10 -0.55 8.47 8.19 1xcgA1 MET 966 HA 0.01 0.11 0.76 -0.75 4.52 4.65 1xcgA1 MET 966 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1xcgA1 MET 966 HB3 0.00 0.02 -0.10 -0.04 2.03 1.91 1xcgA1 MET 966 HG2 0.03 0.14 0.01 -0.04 2.63 2.76 1xcgA1 MET 966 HG3 0.06 -0.05 -0.09 -0.04 2.56 2.44 1xcgA1 MET 966 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 1xcgA1 ILE 967 H 0.00 0.74 0.41 -0.55 8.25 8.85 1xcgA1 ILE 967 HA -0.02 0.13 0.87 -0.75 4.18 4.40 1xcgA1 ILE 967 HB -0.02 0.13 0.01 -0.04 1.89 1.97 1xcgA1 ILE 967 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1xcgA1 ILE 967 HG13 -0.02 -0.04 -0.32 -0.04 1.21 0.79 1xcgA1 ILE 967 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1xcgA1 ILE 967 HD13 -0.02 0.03 -0.21 -0.04 0.88 0.64 1xcgA1 HIS 968 H 0.00 0.45 0.36 -0.55 8.41 8.68 1xcgA1 HIS 968 HA -0.18 0.14 0.70 -0.75 4.63 4.54 1xcgA1 HIS 968 HB2 -0.32 0.05 -0.31 -0.04 3.26 2.64 1xcgA1 HIS 968 HB3 -0.49 -0.04 -0.05 -0.04 3.20 2.57 1xcgA1 HIS 968 HD2 -0.26 0.05 0.13 -0.04 6.97 6.84 1xcgA1 HIS 968 HE1 -1.41 -0.05 -0.06 -0.04 7.75 6.18 1xcgA1 GLU 969 H -1.06 0.35 0.25 -0.55 8.60 7.59 1xcgA1 GLU 969 HA -0.08 0.26 0.64 -0.75 4.29 4.36 1xcgA1 GLU 969 HB2 -0.03 0.00 0.11 -0.04 2.09 2.13 1xcgA1 GLU 969 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1xcgA1 GLU 969 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1xcgA1 GLU 969 HG3 -0.05 0.01 -0.21 -0.04 2.34 2.04 1xcgA1 GLY 970 H -0.26 0.38 0.26 -0.55 8.43 8.26 1xcgA1 GLY 970 HA2 0.06 0.02 0.36 -0.51 4.01 3.94 1xcgA1 GLY 970 HA3 0.20 0.14 0.68 -0.51 4.01 4.52 1xcgA1 PRO 971 HA 0.02 0.28 0.74 -0.51 4.44 4.97 1xcgA1 PRO 971 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1xcgA1 PRO 971 HB3 0.09 0.03 0.13 -0.04 2.02 2.24 1xcgA1 PRO 971 HG2 0.09 -0.03 0.16 -0.04 2.03 2.21 1xcgA1 PRO 971 HG3 0.09 0.04 0.12 -0.04 2.03 2.23 1xcgA1 PRO 971 HD2 0.18 0.09 0.26 -0.04 3.68 4.17 1xcgA1 PRO 971 HD3 0.13 0.12 0.24 -0.04 3.65 4.10 1xcgA1 LEU 972 H -0.08 0.54 0.36 -0.55 8.37 8.64 1xcgA1 LEU 972 HA -0.18 0.24 0.84 -0.75 4.35 4.50 1xcgA1 LEU 972 HB2 -0.36 -0.03 -0.07 -0.04 1.64 1.13 1xcgA1 LEU 972 HB3 -0.32 -0.01 -0.13 -0.04 1.64 1.13 1xcgA1 LEU 972 HG -0.52 -0.01 -0.21 -0.04 1.64 0.86 1xcgA1 LEU 972 HD13 -0.83 0.02 -0.14 -0.04 0.93 -0.07 1xcgA1 LEU 972 HD23 -0.83 -0.00 -0.19 -0.04 0.89 -0.18 1xcgA1 THR 973 H -0.13 0.65 0.33 -0.55 8.28 8.58 1xcgA1 THR 973 HA 0.00 0.25 1.09 -0.75 4.39 4.97 1xcgA1 THR 973 HB -0.05 -0.04 0.14 -0.04 4.32 4.34 1xcgA1 THR 973 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 1xcgA1 TRP 974 H 0.15 0.77 0.36 -0.55 7.97 8.70 1xcgA1 TRP 974 HA -0.16 0.33 0.93 -0.75 4.62 4.96 1xcgA1 TRP 974 HB2 -0.12 0.01 0.01 -0.04 3.23 3.08 1xcgA1 TRP 974 HB3 -0.12 -0.08 0.24 -0.04 3.23 3.23 1xcgA1 TRP 974 HD1 -0.22 0.20 -0.30 -0.04 7.22 6.86 1xcgA1 TRP 974 HE1 -0.77 0.03 -0.02 -0.04 10.20 9.40 1xcgA1 TRP 974 HE3 -0.08 -0.04 -0.09 -0.04 7.59 7.34 1xcgA1 TRP 974 HZ2 -1.35 -0.00 -0.05 -0.04 7.44 5.99 1xcgA1 TRP 974 HZ3 -0.00 0.03 -0.09 -0.04 7.13 7.03 1xcgA1 TRP 974 HH2 0.11 0.09 -0.17 -0.04 7.19 7.17 1xcgA1 ARG 975 H 0.12 0.33 0.09 -0.55 8.46 8.45 1xcgA1 ARG 975 HA -0.02 0.01 0.62 -0.75 4.34 4.19 1xcgA1 ARG 975 HB2 0.04 0.01 0.08 -0.04 1.90 2.00 1xcgA1 ARG 975 HB3 0.03 0.03 0.15 -0.04 1.80 1.97 1xcgA1 ARG 975 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1xcgA1 ARG 975 HG3 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1xcgA1 ARG 975 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.07 1xcgA1 ARG 975 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 1xcgA1 ILE 976 H -0.23 0.39 0.37 -0.55 8.25 8.23 1xcgA1 ILE 976 HA -0.37 0.13 0.55 -0.75 4.18 3.73 1xcgA1 ILE 976 HB -1.72 -0.01 -0.04 -0.04 1.89 0.08 1xcgA1 ILE 976 HG12 -0.36 -0.06 -0.15 -0.04 1.49 0.88 1xcgA1 ILE 976 HG13 -0.46 0.02 0.04 -0.04 1.21 0.77 1xcgA1 ILE 976 HG23 -0.44 0.00 -0.01 -0.04 0.93 0.44 1xcgA1 ILE 976 HD13 -1.08 -0.01 -0.01 -0.04 0.88 -0.26 1xcgA1 SER 977 H -0.14 0.28 0.16 -0.55 8.46 8.21 1xcgA1 SER 977 HA -0.05 0.31 0.95 -0.75 4.49 4.95 1xcgA1 SER 977 HB2 -0.12 0.02 0.01 -0.04 3.95 3.81 1xcgA1 SER 977 HB3 -0.07 -0.25 0.18 -0.04 3.93 3.75 1xcgA1 LYS 978 H -0.05 0.19 0.08 -0.55 8.42 8.10 1xcgA1 LYS 978 HA -0.03 0.13 0.57 -0.75 4.32 4.24 1xcgA1 LYS 978 HB2 -0.03 0.00 0.21 -0.04 1.87 2.01 1xcgA1 LYS 978 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1xcgA1 LYS 978 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.41 1xcgA1 LYS 978 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 1xcgA1 LYS 978 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1xcgA1 LYS 978 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1xcgA1 LYS 978 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.95 1xcgA1 LYS 978 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 1xcgA1 ASP 979 H -0.03 0.37 0.14 -0.55 8.40 8.34 1xcgA1 ASP 979 HA -0.02 0.02 0.24 -0.75 4.63 4.11 1xcgA1 ASP 979 HB2 -0.02 0.23 0.04 -0.04 2.71 2.92 1xcgA1 ASP 979 HB3 -0.02 -0.02 0.25 -0.04 2.70 2.87 1xcgA1 LYS 980 H -0.06 0.08 -0.50 -0.55 8.42 7.39 1xcgA1 LYS 980 HA -0.06 0.19 0.84 -0.75 4.32 4.54 1xcgA1 LYS 980 HB2 -0.07 0.07 -0.15 -0.04 1.87 1.69 1xcgA1 LYS 980 HB3 -0.10 -0.17 0.03 -0.04 1.79 1.51 1xcgA1 LYS 980 HG2 -0.10 0.13 -0.00 -0.04 1.46 1.45 1xcgA1 LYS 980 HG3 -0.07 0.01 0.00 -0.04 1.46 1.36 1xcgA1 LYS 980 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.49 1xcgA1 LYS 980 HD3 -0.17 -0.10 -0.09 -0.04 1.68 1.27 1xcgA1 LYS 980 HE2 -0.16 0.20 -0.06 -0.04 2.99 2.92 1xcgA1 LYS 980 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.81 1xcgA1 THR 981 H -0.06 0.17 0.10 -0.55 8.28 7.94 1xcgA1 THR 981 HA -0.10 0.33 1.06 -0.75 4.39 4.93 1xcgA1 THR 981 HB -0.01 -0.12 -0.05 -0.04 4.32 4.09 1xcgA1 THR 981 HG23 -0.03 0.00 -0.28 -0.04 1.22 0.88 1xcgA1 LEU 982 H 0.01 0.12 0.12 -0.55 8.37 8.06 1xcgA1 LEU 982 HA -0.03 0.09 0.67 -0.75 4.35 4.33 1xcgA1 LEU 982 HB2 -0.14 0.06 -0.06 -0.04 1.64 1.46 1xcgA1 LEU 982 HB3 0.12 -0.00 -0.03 -0.04 1.64 1.69 1xcgA1 LEU 982 HG -0.06 0.00 0.10 -0.04 1.64 1.64 1xcgA1 LEU 982 HD13 -0.32 0.03 -0.10 -0.04 0.93 0.50 1xcgA1 LEU 982 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1xcgA1 ASP 983 H 0.01 0.17 0.14 -0.55 8.40 8.18 1xcgA1 ASP 983 HA 0.02 0.13 0.90 -0.75 4.63 4.92 1xcgA1 ASP 983 HB2 0.01 -0.00 0.21 -0.04 2.71 2.89 1xcgA1 ASP 983 HB3 0.02 0.06 0.05 -0.04 2.70 2.78 1xcgA1 LEU 984 H 0.01 0.89 0.51 -0.55 8.37 9.24 1xcgA1 LEU 984 HA 0.06 0.20 1.06 -0.75 4.35 4.92 1xcgA1 LEU 984 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 1xcgA1 LEU 984 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.63 1xcgA1 LEU 984 HG 0.21 -0.06 -0.28 -0.04 1.64 1.47 1xcgA1 LEU 984 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 1xcgA1 LEU 984 HD23 0.24 -0.01 -0.21 -0.04 0.89 0.87 1xcgA1 HIS 985 H 0.08 0.62 0.29 -0.55 8.41 8.85 1xcgA1 HIS 985 HA -0.01 0.13 0.71 -0.75 4.63 4.71 1xcgA1 HIS 985 HB2 -0.04 -0.01 0.01 -0.04 3.26 3.18 1xcgA1 HIS 985 HB3 -0.09 -0.03 0.06 -0.04 3.20 3.10 1xcgA1 HIS 985 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 1xcgA1 HIS 985 HE1 -0.04 0.00 -0.15 -0.04 7.75 7.52 1xcgA1 VAL 986 H -0.27 0.57 0.18 -0.55 8.24 8.17 1xcgA1 VAL 986 HA -0.09 0.31 1.03 -0.75 4.13 4.63 1xcgA1 VAL 986 HB -0.11 0.09 -0.06 -0.04 2.12 2.00 1xcgA1 VAL 986 HG13 -0.22 -0.03 -0.15 -0.04 0.97 0.52 1xcgA1 VAL 986 HG23 -0.19 0.03 -0.12 -0.04 0.95 0.63 1xcgA1 LEU 987 H -0.02 0.55 0.28 -0.55 8.37 8.63 1xcgA1 LEU 987 HA 0.04 0.20 1.08 -0.75 4.35 4.91 1xcgA1 LEU 987 HB2 0.03 -0.08 0.12 -0.04 1.64 1.68 1xcgA1 LEU 987 HB3 0.07 0.05 -0.02 -0.04 1.64 1.71 1xcgA1 LEU 987 HG 0.03 0.02 -0.17 -0.04 1.64 1.48 1xcgA1 LEU 987 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.89 1xcgA1 LEU 987 HD23 0.18 0.01 -0.15 -0.04 0.89 0.90 1xcgA1 LEU 988 H 0.09 0.41 0.06 -0.55 8.37 8.38 1xcgA1 LEU 988 HA 0.08 0.14 0.92 -0.75 4.35 4.73 1xcgA1 LEU 988 HB2 0.15 -0.04 0.00 -0.04 1.64 1.71 1xcgA1 LEU 988 HB3 0.02 -0.18 0.19 -0.04 1.64 1.63 1xcgA1 LEU 988 HG 0.19 -0.03 -0.08 -0.04 1.64 1.67 1xcgA1 LEU 988 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 1xcgA1 LEU 988 HD23 0.03 0.08 -0.08 -0.04 0.89 0.88 1xcgA1 LEU 989 H 0.01 0.64 0.29 -0.55 8.37 8.77 1xcgA1 LEU 989 HA 0.01 0.18 0.94 -0.75 4.35 4.73 1xcgA1 LEU 989 HB2 0.00 -0.21 0.14 -0.04 1.64 1.53 1xcgA1 LEU 989 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1xcgA1 LEU 989 HG 0.01 0.12 -0.07 -0.04 1.64 1.66 1xcgA1 LEU 989 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 1xcgA1 LEU 989 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 1xcgA1 GLU 990 H 0.01 0.25 0.26 -0.55 8.60 8.57 1xcgA1 GLU 990 HA -0.00 0.11 0.40 -0.75 4.29 4.04 1xcgA1 GLU 990 HB2 0.01 -0.13 0.24 -0.04 2.09 2.17 1xcgA1 GLU 990 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1xcgA1 GLU 990 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1xcgA1 GLU 990 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.33 1xcgA1 ASP 991 H 0.01 -0.07 -0.07 -0.55 8.40 7.72 1xcgA1 ASP 991 HA 0.01 0.25 0.72 -0.75 4.63 4.86 1xcgA1 ASP 991 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 1xcgA1 ASP 991 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1xcgA1 LEU 992 H -0.00 -0.02 -0.07 -0.55 8.37 7.73 1xcgA1 LEU 992 HA -0.05 0.32 1.03 -0.75 4.35 4.90 1xcgA1 LEU 992 HB2 -0.07 -0.06 -0.09 -0.04 1.64 1.38 1xcgA1 LEU 992 HB3 -0.18 0.07 -0.16 -0.04 1.64 1.33 1xcgA1 LEU 992 HG 0.03 -0.14 -0.24 -0.04 1.64 1.25 1xcgA1 LEU 992 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 1xcgA1 LEU 992 HD23 0.06 0.06 -0.27 -0.04 0.89 0.69 1xcgA1 LEU 993 H -0.10 0.71 0.28 -0.55 8.37 8.72 1xcgA1 LEU 993 HA -0.02 0.20 0.97 -0.75 4.35 4.74 1xcgA1 LEU 993 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 1xcgA1 LEU 993 HB3 -0.14 -0.04 0.12 -0.04 1.64 1.54 1xcgA1 LEU 993 HG -0.12 0.03 -0.32 -0.04 1.64 1.19 1xcgA1 LEU 993 HD13 0.13 0.02 -0.18 -0.04 0.93 0.86 1xcgA1 LEU 993 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 1xcgA1 VAL 994 H -0.05 0.66 0.23 -0.55 8.24 8.54 1xcgA1 VAL 994 HA -0.14 0.27 1.15 -0.75 4.13 4.66 1xcgA1 VAL 994 HB -0.09 0.05 0.01 -0.04 2.12 2.05 1xcgA1 VAL 994 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.68 1xcgA1 VAL 994 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1xcgA1 LEU 995 H -0.10 0.77 0.31 -0.55 8.37 8.81 1xcgA1 LEU 995 HA -0.10 0.05 0.86 -0.75 4.35 4.40 1xcgA1 LEU 995 HB2 -0.03 0.00 0.17 -0.04 1.64 1.74 1xcgA1 LEU 995 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.43 1xcgA1 LEU 995 HG -0.27 -0.02 -0.25 -0.04 1.64 1.06 1xcgA1 LEU 995 HD13 -0.54 -0.02 -0.07 -0.04 0.93 0.26 1xcgA1 LEU 995 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 1xcgA1 LEU 996 H -0.00 0.32 0.18 -0.55 8.37 8.32 1xcgA1 LEU 996 HA 0.03 0.38 0.97 -0.75 4.35 4.99 1xcgA1 LEU 996 HB2 0.03 0.13 0.06 -0.04 1.64 1.82 1xcgA1 LEU 996 HB3 -0.00 -0.12 -0.06 -0.04 1.64 1.42 1xcgA1 LEU 996 HG -0.01 -0.07 -0.58 -0.04 1.64 0.94 1xcgA1 LEU 996 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1xcgA1 LEU 996 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.57 1xcgA1 GLN 997 H 0.04 0.41 0.32 -0.55 8.47 8.69 1xcgA1 GLN 997 HA 0.04 0.20 1.01 -0.75 4.36 4.87 1xcgA1 GLN 997 HB2 0.05 0.05 0.11 -0.04 2.15 2.32 1xcgA1 GLN 997 HB3 0.02 -0.09 0.06 -0.04 2.02 1.98 1xcgA1 GLN 997 HG2 0.02 0.09 0.03 -0.04 2.40 2.50 1xcgA1 GLN 997 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 1xcgA1 GLN 997 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xcgA1 GLN 997 HE22 0.02 0.04 -0.03 -0.04 7.69 7.67 1xcgA1 LYS 998 H 0.02 0.26 0.13 -0.55 8.42 8.27 1xcgA1 LYS 998 HA -0.03 0.26 0.85 -0.75 4.32 4.65 1xcgA1 LYS 998 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1xcgA1 LYS 998 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1xcgA1 LYS 998 HG2 -0.07 0.04 -0.06 -0.04 1.46 1.33 1xcgA1 LYS 998 HG3 -0.12 -0.03 -0.07 -0.04 1.46 1.19 1xcgA1 LYS 998 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1xcgA1 LYS 998 HD3 -0.07 0.09 -0.04 -0.04 1.68 1.61 1xcgA1 LYS 998 HE2 -0.37 -0.01 -0.08 -0.04 2.99 2.49 1xcgA1 LYS 998 HE3 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1xcgA1 GLN 999 H -0.01 0.35 0.19 -0.55 8.47 8.45 1xcgA1 GLN 999 HA -0.00 0.12 0.61 -0.75 4.36 4.33 1xcgA1 GLN 999 HB2 -0.01 -0.12 0.18 -0.04 2.15 2.17 1xcgA1 GLN 999 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1xcgA1 GLN 999 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1xcgA1 GLN 999 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 1xcgA1 GLN 999 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1xcgA1 GLN 999 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1xcgA1 ASP 1000 H -0.01 -0.15 0.10 -0.55 8.40 7.79 1xcgA1 ASP 1000 HA -0.01 0.13 0.03 -0.75 4.63 4.02 1xcgA1 ASP 1000 HB2 -0.00 0.22 0.34 -0.04 2.71 3.23 1xcgA1 ASP 1000 HB3 -0.01 -0.11 0.09 -0.04 2.70 2.63 1xcgA1 GLU 1001 H -0.01 0.12 0.12 -0.55 8.60 8.29 1xcgA1 GLU 1001 HA -0.01 0.26 0.84 -0.75 4.29 4.62 1xcgA1 GLU 1001 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.03 1xcgA1 GLU 1001 HB3 -0.00 0.03 0.16 -0.04 1.99 2.14 1xcgA1 GLU 1001 HG2 0.00 -0.01 0.03 -0.04 2.34 2.31 1xcgA1 GLU 1001 HG3 0.00 0.02 0.10 -0.04 2.34 2.43 1xcgA1 LYS 1002 H -0.02 -0.11 0.05 -0.55 8.42 7.78 1xcgA1 LYS 1002 HA -0.01 0.32 0.83 -0.75 4.32 4.71 1xcgA1 LYS 1002 HB2 -0.01 -0.19 0.02 -0.04 1.87 1.66 1xcgA1 LYS 1002 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 1xcgA1 LYS 1002 HG2 0.00 0.11 0.07 -0.04 1.46 1.61 1xcgA1 LYS 1002 HG3 0.00 0.20 0.11 -0.04 1.46 1.72 1xcgA1 LYS 1002 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 1xcgA1 LYS 1002 HD3 -0.00 -0.13 -0.07 -0.04 1.68 1.44 1xcgA1 LYS 1002 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 1xcgA1 LYS 1002 HE3 0.01 0.06 -0.01 -0.04 2.99 3.00 1xcgA1 LEU 1003 H -0.02 0.76 0.21 -0.55 8.37 8.78 1xcgA1 LEU 1003 HA -0.04 0.21 0.96 -0.75 4.35 4.72 1xcgA1 LEU 1003 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.54 1xcgA1 LEU 1003 HB3 -0.07 0.00 -0.08 -0.04 1.64 1.44 1xcgA1 LEU 1003 HG -0.10 -0.05 -0.31 -0.04 1.64 1.14 1xcgA1 LEU 1003 HD13 -0.29 0.04 -0.10 -0.04 0.93 0.55 1xcgA1 LEU 1003 HD23 -0.24 0.03 -0.18 -0.04 0.89 0.46 1xcgA1 LEU 1004 H 0.00 0.51 0.28 -0.55 8.37 8.61 1xcgA1 LEU 1004 HA 0.02 0.16 0.78 -0.75 4.35 4.56 1xcgA1 LEU 1004 HB2 0.01 0.15 0.22 -0.04 1.64 1.98 1xcgA1 LEU 1004 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1xcgA1 LEU 1004 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1xcgA1 LEU 1004 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1xcgA1 LEU 1004 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 1xcgA1 LEU 1005 H 0.03 0.65 0.39 -0.55 8.37 8.89 1xcgA1 LEU 1005 HA 0.05 0.23 0.91 -0.75 4.35 4.79 1xcgA1 LEU 1005 HB2 0.04 0.11 0.27 -0.04 1.64 2.03 1xcgA1 LEU 1005 HB3 0.06 -0.04 0.09 -0.04 1.64 1.70 1xcgA1 LEU 1005 HG 0.02 -0.02 -0.07 -0.04 1.64 1.53 1xcgA1 LEU 1005 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.92 1xcgA1 LEU 1005 HD23 0.01 0.04 -0.01 -0.04 0.89 0.88 1xcgA1 LYS 1006 H 0.08 0.40 0.06 -0.55 8.42 8.41 1xcgA1 LYS 1006 HA 0.07 0.07 0.57 -0.75 4.32 4.27 1xcgA1 LYS 1006 HB2 0.04 -0.04 0.01 -0.04 1.87 1.85 1xcgA1 LYS 1006 HB3 0.04 -0.01 -0.28 -0.04 1.79 1.49 1xcgA1 LYS 1006 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1xcgA1 LYS 1006 HG3 0.04 0.07 -0.21 -0.04 1.46 1.32 1xcgA1 LYS 1006 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 1xcgA1 LYS 1006 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1xcgA1 LYS 1006 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 1xcgA1 LYS 1006 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1xcgA1 CYS 1007 H 0.07 0.12 0.01 -0.55 8.50 8.16 1xcgA1 CYS 1007 HA 0.16 0.31 0.34 -0.75 4.58 4.63 1xcgA1 CYS 1007 HB2 0.06 -0.06 0.10 -0.04 2.97 3.03 1xcgA1 CYS 1007 HB3 0.09 0.09 0.07 -0.04 2.97 3.17 1xcgA1 THR 1021 HA -0.08 -0.04 0.60 -0.75 4.39 4.12 1xcgA1 THR 1021 HB 0.04 0.02 -17.58 -0.04 4.32 -13.24 1xcgA1 THR 1021 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 1xcgA1 PHE 1022 H 0.29 0.10 -0.02 -0.55 8.34 8.15 1xcgA1 PHE 1022 HA 0.07 0.10 0.33 -0.75 4.62 4.36 1xcgA1 PHE 1022 HB2 0.24 -0.00 0.01 -0.04 3.15 3.37 1xcgA1 PHE 1022 HB3 0.43 0.16 -0.08 -0.04 3.06 3.53 1xcgA1 PHE 1022 HD2 -0.64 -0.02 0.01 -0.04 7.28 6.59 1xcgA1 PHE 1022 HE2 -0.31 0.00 -0.12 -0.04 7.38 6.91 1xcgA1 PHE 1022 HZ -0.10 0.07 0.09 -0.04 7.32 7.34 1xcgA1 SER 1023 H 0.36 0.13 0.09 -0.55 8.46 8.49 1xcgA1 SER 1023 HA 0.22 0.06 0.62 -0.75 4.49 4.64 1xcgA1 SER 1023 HB2 0.19 -0.04 0.04 -0.04 3.95 4.11 1xcgA1 SER 1023 HB3 0.27 0.01 0.09 -0.04 3.93 4.26 1xcgA1 PRO 1024 HA 0.15 0.15 0.66 -0.51 4.44 4.89 1xcgA1 PRO 1024 HB2 0.05 0.08 0.10 -0.04 2.28 2.47 1xcgA1 PRO 1024 HB3 0.16 0.16 0.03 -0.04 2.02 2.33 1xcgA1 PRO 1024 HG2 0.07 0.03 -0.03 -0.04 2.03 2.05 1xcgA1 PRO 1024 HG3 0.11 -0.07 -0.21 -0.04 2.03 1.83 1xcgA1 PRO 1024 HD2 0.15 0.08 0.19 -0.04 3.68 4.05 1xcgA1 PRO 1024 HD3 0.17 0.16 0.06 -0.04 3.65 4.00 1xcgA1 VAL 1025 H -0.01 0.15 -0.03 -0.55 8.24 7.79 1xcgA1 VAL 1025 HA -0.25 0.30 1.04 -0.75 4.13 4.47 1xcgA1 VAL 1025 HB -0.85 0.00 0.08 -0.04 2.12 1.31 1xcgA1 VAL 1025 HG13 -1.03 -0.01 -0.21 -0.04 0.97 -0.33 1xcgA1 VAL 1025 HG23 -0.36 -0.01 -0.10 -0.04 0.95 0.44 1xcgA1 LEU 1026 H -0.21 0.66 0.22 -0.55 8.37 8.48 1xcgA1 LEU 1026 HA -0.07 0.16 0.89 -0.75 4.35 4.58 1xcgA1 LEU 1026 HB2 -0.23 -0.05 0.07 -0.04 1.64 1.39 1xcgA1 LEU 1026 HB3 -0.15 0.06 -0.13 -0.04 1.64 1.38 1xcgA1 LEU 1026 HG -0.44 0.00 -0.40 -0.04 1.64 0.76 1xcgA1 LEU 1026 HD13 -1.02 -0.01 -0.13 -0.04 0.93 -0.27 1xcgA1 LEU 1026 HD23 -0.13 0.02 -0.04 -0.04 0.89 0.70 1xcgA1 LYS 1027 H 0.03 0.19 0.08 -0.55 8.42 8.16 1xcgA1 LYS 1027 HA 0.02 0.19 0.71 -0.75 4.32 4.49 1xcgA1 LYS 1027 HB2 0.07 -0.03 0.14 -0.04 1.87 2.00 1xcgA1 LYS 1027 HB3 0.07 0.02 0.08 -0.04 1.79 1.92 1xcgA1 LYS 1027 HG2 0.25 0.02 -0.03 -0.04 1.46 1.66 1xcgA1 LYS 1027 HG3 0.21 0.01 0.03 -0.04 1.46 1.67 1xcgA1 LYS 1027 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 1xcgA1 LYS 1027 HD3 0.12 0.01 -0.00 -0.04 1.68 1.77 1xcgA1 LYS 1027 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 1xcgA1 LYS 1027 HE3 0.27 0.04 0.01 -0.04 2.99 3.27 1xcgA1 LEU 1028 H 0.00 0.79 0.33 -0.55 8.37 8.95 1xcgA1 LEU 1028 HA -0.01 0.03 0.14 -0.75 4.35 3.76 1xcgA1 LEU 1028 HB2 0.00 0.08 0.01 -0.04 1.64 1.70 1xcgA1 LEU 1028 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.49 1xcgA1 LEU 1028 HG -0.01 -0.06 -0.46 -0.04 1.64 1.06 1xcgA1 LEU 1028 HD13 -0.00 0.06 -0.33 -0.04 0.93 0.62 1xcgA1 LEU 1028 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 1xcgA1 ASN 1029 H 0.02 0.07 -0.15 -0.55 8.53 7.93 1xcgA1 ASN 1029 HA 0.01 0.18 0.57 -0.75 4.76 4.78 1xcgA1 ASN 1029 HB2 0.02 0.01 0.12 -0.04 2.88 2.98 1xcgA1 ASN 1029 HB3 0.02 0.15 0.12 -0.04 2.79 3.04 1xcgA1 ASN 1029 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1xcgA1 ASN 1029 HD22 0.02 0.11 0.03 -0.04 7.74 7.87 1xcgA1 ALA 1030 H 0.02 0.33 -0.49 -0.55 8.40 7.71 1xcgA1 ALA 1030 HA 0.03 0.22 0.86 -0.75 4.34 4.69 1xcgA1 ALA 1030 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 1xcgA1 VAL 1031 H 0.02 0.41 -0.17 -0.55 8.24 7.95 1xcgA1 VAL 1031 HA 0.04 0.32 0.83 -0.75 4.13 4.57 1xcgA1 VAL 1031 HB 0.02 -0.05 -0.06 -0.04 2.12 2.00 1xcgA1 VAL 1031 HG13 -0.01 -0.01 -0.33 -0.04 0.97 0.58 1xcgA1 VAL 1031 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 1xcgA1 LEU 1032 H 0.06 0.43 0.30 -0.55 8.37 8.61 1xcgA1 LEU 1032 HA 0.03 0.19 0.70 -0.75 4.35 4.52 1xcgA1 LEU 1032 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 1xcgA1 LEU 1032 HB3 0.05 -0.00 0.00 -0.04 1.64 1.65 1xcgA1 LEU 1032 HG 0.04 0.01 -0.32 -0.04 1.64 1.33 1xcgA1 LEU 1032 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1xcgA1 LEU 1032 HD23 0.02 0.06 0.03 -0.04 0.89 0.96 1xcgA1 ILE 1033 H 0.03 0.20 0.11 -0.55 8.25 8.04 1xcgA1 ILE 1033 HA 0.10 0.38 1.09 -0.75 4.18 4.99 1xcgA1 ILE 1033 HB -0.01 -0.05 0.07 -0.04 1.89 1.86 1xcgA1 ILE 1033 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 1xcgA1 ILE 1033 HG13 -0.03 -0.03 -0.24 -0.04 1.21 0.86 1xcgA1 ILE 1033 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 1xcgA1 ILE 1033 HD13 0.03 0.03 -0.31 -0.04 0.88 0.59 1xcgA1 ARG 1034 H 0.15 0.55 0.22 -0.55 8.46 8.82 1xcgA1 ARG 1034 HA 0.03 0.14 0.90 -0.75 4.34 4.66 1xcgA1 ARG 1034 HB2 0.13 0.01 -0.14 -0.04 1.90 1.86 1xcgA1 ARG 1034 HB3 0.21 -0.07 0.04 -0.04 1.80 1.94 1xcgA1 ARG 1034 HG2 0.04 0.08 -0.10 -0.04 1.67 1.65 1xcgA1 ARG 1034 HG3 0.04 -0.00 0.08 -0.04 1.67 1.74 1xcgA1 ARG 1034 HD2 0.08 0.02 -0.04 -0.04 3.22 3.23 1xcgA1 ARG 1034 HD3 0.16 -0.02 -0.06 -0.04 3.22 3.25 1xcgA1 SER 1035 H -0.02 0.14 0.10 -0.55 8.46 8.13 1xcgA1 SER 1035 HA -0.04 0.10 0.65 -0.75 4.49 4.44 1xcgA1 SER 1035 HB2 -0.02 0.03 0.08 -0.04 3.95 3.99 1xcgA1 SER 1035 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 1xcgA1 VAL 1036 H -0.19 0.39 0.16 -0.55 8.24 8.05 1xcgA1 VAL 1036 HA -0.45 0.07 0.53 -0.75 4.13 3.52 1xcgA1 VAL 1036 HB -0.17 0.17 0.09 -0.04 2.12 2.17 1xcgA1 VAL 1036 HG13 -0.08 -0.06 -0.05 -0.04 0.97 0.74 1xcgA1 VAL 1036 HG23 -0.82 0.04 -0.25 -0.04 0.95 -0.13 1xcgA1 ALA 1037 H -0.07 0.14 0.13 -0.55 8.40 8.06 1xcgA1 ALA 1037 HA -0.02 0.11 0.34 -0.75 4.34 4.02 1xcgA1 ALA 1037 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1xcgA1 THR 1038 H 0.00 0.05 -0.05 -0.55 8.28 7.73 1xcgA1 THR 1038 HA 0.00 0.16 0.36 -0.75 4.39 4.16 1xcgA1 THR 1038 HB 0.01 0.02 0.06 -0.04 4.32 4.38 1xcgA1 THR 1038 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 1xcgA1 ASP 1039 H -0.03 0.10 -0.42 -0.55 8.40 7.50 1xcgA1 ASP 1039 HA -0.00 0.17 0.97 -0.75 4.63 5.01 1xcgA1 ASP 1039 HB2 0.00 0.03 -0.07 -0.04 2.71 2.63 1xcgA1 ASP 1039 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.73 1xcgA1 LYS 1040 H -0.00 0.20 0.12 -0.55 8.42 8.18 1xcgA1 LYS 1040 HA 0.00 0.22 0.37 -0.75 4.32 4.16 1xcgA1 LYS 1040 HB2 0.01 -0.04 0.15 -0.04 1.87 1.94 1xcgA1 LYS 1040 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 1xcgA1 LYS 1040 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 1xcgA1 LYS 1040 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1xcgA1 LYS 1040 HD2 0.00 0.02 0.04 -0.04 1.69 1.72 1xcgA1 LYS 1040 HD3 0.00 0.05 0.09 -0.04 1.68 1.78 1xcgA1 LYS 1040 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1xcgA1 LYS 1040 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1xcgA1 ARG 1041 H 0.00 -0.06 -0.42 -0.55 8.46 7.44 1xcgA1 ARG 1041 HA 0.05 0.17 0.72 -0.75 4.34 4.52 1xcgA1 ARG 1041 HB2 0.00 -0.07 -0.03 -0.04 1.90 1.76 1xcgA1 ARG 1041 HB3 0.00 0.09 -0.10 -0.04 1.80 1.75 1xcgA1 ARG 1041 HG2 0.04 -0.03 -0.59 -0.04 1.67 1.04 1xcgA1 ARG 1041 HG3 0.02 -0.12 -0.32 -0.04 1.67 1.21 1xcgA1 ARG 1041 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 1xcgA1 ARG 1041 HD3 0.02 0.38 -0.13 -0.04 3.22 3.44 1xcgA1 ALA 1042 H -0.02 0.07 -0.09 -0.55 8.40 7.81 1xcgA1 ALA 1042 HA -0.17 0.27 0.92 -0.75 4.34 4.61 1xcgA1 ALA 1042 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1xcgA1 PHE 1043 H -0.46 0.63 0.42 -0.55 8.34 8.38 1xcgA1 PHE 1043 HA -0.29 -0.01 0.57 -0.75 4.62 4.13 1xcgA1 PHE 1043 HB2 -0.06 0.06 -0.01 -0.04 3.15 3.10 1xcgA1 PHE 1043 HB3 -0.07 0.05 0.02 -0.04 3.06 3.02 1xcgA1 PHE 1043 HD2 -0.03 0.06 -0.37 -0.04 7.28 6.90 1xcgA1 PHE 1043 HE2 -0.17 -0.02 -0.17 -0.04 7.38 6.97 1xcgA1 PHE 1043 HZ -0.59 -0.01 -0.19 -0.04 7.32 6.48 1xcgA1 PHE 1044 H 0.05 0.78 0.34 -0.55 8.34 8.96 1xcgA1 PHE 1044 HA 0.04 0.29 0.97 -0.75 4.62 5.16 1xcgA1 PHE 1044 HB2 0.08 -0.05 0.11 -0.04 3.15 3.25 1xcgA1 PHE 1044 HB3 0.08 0.03 -0.03 -0.04 3.06 3.09 1xcgA1 PHE 1044 HD2 0.02 0.06 -0.18 -0.04 7.28 7.14 1xcgA1 PHE 1044 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1xcgA1 PHE 1044 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 1xcgA1 ILE 1045 H 0.22 0.56 0.30 -0.55 8.25 8.78 1xcgA1 ILE 1045 HA 0.14 0.32 0.92 -0.75 4.18 4.81 1xcgA1 ILE 1045 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 1xcgA1 ILE 1045 HG12 0.11 0.04 -0.07 -0.04 1.49 1.52 1xcgA1 ILE 1045 HG13 0.27 -0.05 -0.44 -0.04 1.21 0.96 1xcgA1 ILE 1045 HG23 -0.07 -0.00 -0.18 -0.04 0.93 0.65 1xcgA1 ILE 1045 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 1xcgA1 ILE 1046 H 0.12 0.61 0.25 -0.55 8.25 8.67 1xcgA1 ILE 1046 HA 0.15 0.23 0.97 -0.75 4.18 4.77 1xcgA1 ILE 1046 HB 0.09 -0.07 0.07 -0.04 1.89 1.94 1xcgA1 ILE 1046 HG12 0.08 0.03 -0.10 -0.04 1.49 1.45 1xcgA1 ILE 1046 HG13 0.16 -0.14 -0.36 -0.04 1.21 0.83 1xcgA1 ILE 1046 HG23 0.06 0.04 -0.17 -0.04 0.93 0.83 1xcgA1 ILE 1046 HD13 0.16 -0.00 -0.15 -0.04 0.88 0.85 1xcgA1 CYS 1047 H 0.15 0.40 0.31 -0.55 8.50 8.81 1xcgA1 CYS 1047 HA 0.07 0.25 0.85 -0.75 4.58 5.00 1xcgA1 CYS 1047 HB2 0.11 0.14 0.20 -0.04 2.97 3.37 1xcgA1 CYS 1047 HB3 0.10 -0.06 0.18 -0.04 2.97 3.15 1xcgA1 THR 1048 H 0.05 0.51 0.24 -0.55 8.28 8.53 1xcgA1 THR 1048 HA 0.04 0.15 0.57 -0.75 4.39 4.39 1xcgA1 THR 1048 HB 0.03 -0.06 0.04 -0.04 4.32 4.29 1xcgA1 THR 1048 HG23 0.04 0.03 -0.25 -0.04 1.22 1.00 1xcgA1 SER 1049 H 0.04 0.10 -0.01 -0.55 8.46 8.05 1xcgA1 SER 1049 HA 0.03 0.00 0.60 -0.75 4.49 4.37 1xcgA1 SER 1049 HB2 0.04 0.20 -0.04 -0.04 3.95 4.10 1xcgA1 SER 1049 HB3 0.03 -0.04 0.11 -0.04 3.93 4.00 1xcgA1 LYS 1050 H 0.02 0.12 0.15 -0.55 8.42 8.16 1xcgA1 LYS 1050 HA 0.01 0.11 0.27 -0.75 4.32 3.95 1xcgA1 LYS 1050 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1xcgA1 LYS 1050 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1xcgA1 LYS 1050 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 1xcgA1 LYS 1050 HG3 0.01 0.01 0.12 -0.04 1.46 1.57 1xcgA1 LYS 1050 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1xcgA1 LYS 1050 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1xcgA1 LYS 1050 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1xcgA1 LYS 1050 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1xcgA1 LEU 1051 H 0.02 0.04 -0.30 -0.55 8.37 7.57 1xcgA1 LEU 1051 HA 0.01 0.10 0.80 -0.75 4.35 4.50 1xcgA1 LEU 1051 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 1xcgA1 LEU 1051 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1xcgA1 LEU 1051 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 1xcgA1 LEU 1051 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1xcgA1 LEU 1051 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1xcgA1 GLY 1052 H 0.01 0.13 -0.05 -0.55 8.43 7.96 1xcgA1 GLY 1052 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1xcgA1 GLY 1052 HA3 0.04 0.11 0.64 -0.51 4.01 4.29 1xcgA1 PRO 1053 HA -0.02 0.08 0.11 -0.51 4.44 4.10 1xcgA1 PRO 1053 HB2 -0.09 0.05 -0.02 -0.04 2.28 2.18 1xcgA1 PRO 1053 HB3 -0.05 0.02 0.13 -0.04 2.02 2.08 1xcgA1 PRO 1053 HG2 -0.05 0.07 0.07 -0.04 2.03 2.08 1xcgA1 PRO 1053 HG3 -0.03 0.01 0.13 -0.04 2.03 2.10 1xcgA1 PRO 1053 HD2 -0.04 0.18 0.08 -0.04 3.68 3.85 1xcgA1 PRO 1053 HD3 -0.01 0.01 0.21 -0.04 3.65 3.82 1xcgA1 PRO 1054 HA -0.02 0.08 0.15 -0.51 4.44 4.15 1xcgA1 PRO 1054 HB2 -0.05 0.01 0.20 -0.04 2.28 2.40 1xcgA1 PRO 1054 HB3 -0.03 0.00 0.14 -0.04 2.02 2.10 1xcgA1 PRO 1054 HG2 -0.03 0.01 0.09 -0.04 2.03 2.05 1xcgA1 PRO 1054 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1xcgA1 PRO 1054 HD2 -0.05 0.10 0.12 -0.04 3.68 3.80 1xcgA1 PRO 1054 HD3 -0.03 0.09 0.19 -0.04 3.65 3.86 1xcgA1 GLN 1055 H -0.01 0.64 0.59 -0.55 8.47 9.14 1xcgA1 GLN 1055 HA -0.11 0.04 0.59 -0.75 4.36 4.14 1xcgA1 GLN 1055 HB2 0.00 0.22 0.24 -0.04 2.15 2.57 1xcgA1 GLN 1055 HB3 0.04 -0.11 0.01 -0.04 2.02 1.92 1xcgA1 GLN 1055 HG2 -1.16 -0.06 -0.10 -0.04 2.40 1.05 1xcgA1 GLN 1055 HG3 -0.43 -0.04 -0.22 -0.04 2.39 1.65 1xcgA1 GLN 1055 HE21 0.08 -0.08 0.01 -0.04 6.97 6.94 1xcgA1 GLN 1055 HE22 0.15 -0.02 -0.00 -0.04 7.69 7.78 1xcgA1 ILE 1056 H 0.06 0.26 0.26 -0.55 8.25 8.28 1xcgA1 ILE 1056 HA 0.15 0.22 0.88 -0.75 4.18 4.68 1xcgA1 ILE 1056 HB -0.09 -0.00 0.11 -0.04 1.89 1.87 1xcgA1 ILE 1056 HG12 0.02 0.06 -0.05 -0.04 1.49 1.48 1xcgA1 ILE 1056 HG13 -0.03 0.04 -0.15 -0.04 1.21 1.03 1xcgA1 ILE 1056 HG23 -0.28 -0.03 -0.24 -0.04 0.93 0.33 1xcgA1 ILE 1056 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.61 1xcgA1 TYR 1057 H 0.39 0.56 0.20 -0.55 8.29 8.90 1xcgA1 TYR 1057 HA 0.02 0.15 0.81 -0.75 4.56 4.78 1xcgA1 TYR 1057 HB2 -0.11 -0.04 0.21 -0.04 3.06 3.08 1xcgA1 TYR 1057 HB3 -0.47 -0.00 -0.06 -0.04 2.98 2.40 1xcgA1 TYR 1057 HD2 -0.53 0.07 -0.03 -0.04 7.15 6.62 1xcgA1 TYR 1057 HE2 0.06 0.11 -0.04 -0.04 6.85 6.94 1xcgA1 GLU 1058 H 0.10 0.32 0.11 -0.55 8.60 8.58 1xcgA1 GLU 1058 HA 0.16 0.16 0.93 -0.75 4.29 4.79 1xcgA1 GLU 1058 HB2 0.02 0.01 0.04 -0.04 2.09 2.13 1xcgA1 GLU 1058 HB3 0.08 0.17 0.24 -0.04 1.99 2.44 1xcgA1 GLU 1058 HG2 0.06 -0.08 -0.18 -0.04 2.34 2.10 1xcgA1 GLU 1058 HG3 0.30 -0.00 -0.02 -0.04 2.34 2.57 1xcgA1 LEU 1059 H -0.28 0.62 0.33 -0.55 8.37 8.49 1xcgA1 LEU 1059 HA -0.28 0.31 1.07 -0.75 4.35 4.70 1xcgA1 LEU 1059 HB2 -1.03 0.04 -0.00 -0.04 1.64 0.61 1xcgA1 LEU 1059 HB3 -0.67 -0.03 -0.10 -0.04 1.64 0.81 1xcgA1 LEU 1059 HG -0.39 -0.06 -0.55 -0.04 1.64 0.60 1xcgA1 LEU 1059 HD13 -0.35 0.00 -0.19 -0.04 0.93 0.35 1xcgA1 LEU 1059 HD23 -0.56 0.03 -0.18 -0.04 0.89 0.14 1xcgA1 VAL 1060 H -0.24 0.65 0.37 -0.55 8.24 8.47 1xcgA1 VAL 1060 HA -0.22 0.14 0.95 -0.75 4.13 4.24 1xcgA1 VAL 1060 HB -0.08 -0.08 0.10 -0.04 2.12 2.02 1xcgA1 VAL 1060 HG13 -0.04 0.05 -0.12 -0.04 0.97 0.81 1xcgA1 VAL 1060 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.74 1xcgA1 ALA 1061 H -0.06 0.63 0.21 -0.55 8.40 8.63 1xcgA1 ALA 1061 HA -0.07 0.18 0.75 -0.75 4.34 4.44 1xcgA1 ALA 1061 HB3 0.17 -0.00 0.01 -0.04 1.41 1.55 1xcgA1 LEU 1062 H 0.10 0.14 0.16 -0.55 8.37 8.23 1xcgA1 LEU 1062 HA 0.03 0.10 0.43 -0.75 4.35 4.16 1xcgA1 LEU 1062 HB2 0.11 -0.07 0.23 -0.04 1.64 1.87 1xcgA1 LEU 1062 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 1xcgA1 LEU 1062 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 1xcgA1 LEU 1062 HD13 0.05 0.04 0.01 -0.04 0.93 0.98 1xcgA1 LEU 1062 HD23 0.10 0.01 0.08 -0.04 0.89 1.04 1xcgA1 THR 1063 H 0.09 -0.01 0.06 -0.55 8.28 7.87 1xcgA1 THR 1063 HA 0.04 0.30 0.79 -0.75 4.39 4.77 1xcgA1 THR 1063 HB 0.04 -0.08 0.22 -0.04 4.32 4.46 1xcgA1 THR 1063 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 1xcgA1 SER 1064 H 0.04 0.18 0.15 -0.55 8.46 8.28 1xcgA1 SER 1064 HA 0.05 0.40 0.69 -0.75 4.49 4.88 1xcgA1 SER 1064 HB2 0.02 0.20 0.14 -0.04 3.95 4.27 1xcgA1 SER 1064 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1xcgA1 SER 1065 H 0.04 0.09 0.01 -0.55 8.46 8.05 1xcgA1 SER 1065 HA 0.03 0.12 0.50 -0.75 4.49 4.38 1xcgA1 SER 1065 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1xcgA1 SER 1065 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 1xcgA1 ASP 1066 H 0.09 -0.02 -0.28 -0.55 8.40 7.65 1xcgA1 ASP 1066 HA 0.17 0.09 0.42 -0.75 4.63 4.55 1xcgA1 ASP 1066 HB2 0.15 -0.05 0.16 -0.04 2.71 2.92 1xcgA1 ASP 1066 HB3 0.18 0.09 0.11 -0.04 2.70 3.04 1xcgA1 LYS 1067 H 0.15 0.34 -0.29 -0.55 8.42 8.06 1xcgA1 LYS 1067 HA 0.31 0.02 0.42 -0.75 4.32 4.31 1xcgA1 LYS 1067 HB2 0.17 0.11 0.15 -0.04 1.87 2.25 1xcgA1 LYS 1067 HB3 0.10 0.19 0.25 -0.04 1.79 2.29 1xcgA1 LYS 1067 HG2 0.22 -0.13 -0.16 -0.04 1.46 1.35 1xcgA1 LYS 1067 HG3 0.23 0.09 -0.47 -0.04 1.46 1.27 1xcgA1 LYS 1067 HD2 0.06 0.18 -0.04 -0.04 1.69 1.85 1xcgA1 LYS 1067 HD3 0.04 -0.07 -0.28 -0.04 1.68 1.33 1xcgA1 LYS 1067 HE2 0.01 -0.10 -0.04 -0.04 2.99 2.82 1xcgA1 LYS 1067 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.00 1xcgA1 ASN 1068 H 0.06 0.53 -0.06 -0.55 8.53 8.51 1xcgA1 ASN 1068 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1xcgA1 ASN 1068 HB2 0.02 0.10 0.30 -0.04 2.88 3.25 1xcgA1 ASN 1068 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.78 1xcgA1 ASN 1068 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1xcgA1 ASN 1068 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1xcgA1 THR 1069 H -0.01 0.48 -0.02 -0.55 8.28 8.18 1xcgA1 THR 1069 HA -0.14 -0.01 0.31 -0.75 4.39 3.80 1xcgA1 THR 1069 HB -0.20 -0.01 0.08 -0.04 4.32 4.15 1xcgA1 THR 1069 HG23 -0.04 0.05 0.07 -0.04 1.22 1.25 1xcgA1 TRP 1070 H 0.14 0.52 -0.25 -0.55 7.97 7.82 1xcgA1 TRP 1070 HA -0.16 -0.00 0.43 -0.75 4.62 4.13 1xcgA1 TRP 1070 HB2 -0.07 0.14 0.17 -0.04 3.23 3.43 1xcgA1 TRP 1070 HB3 -0.40 -0.02 -0.09 -0.04 3.23 2.67 1xcgA1 TRP 1070 HD1 0.12 0.06 -0.04 -0.04 7.22 7.32 1xcgA1 TRP 1070 HE1 0.11 -0.02 -0.10 -0.04 10.20 10.15 1xcgA1 TRP 1070 HE3 -0.02 -0.01 -0.07 -0.04 7.59 7.45 1xcgA1 TRP 1070 HZ2 -0.12 -0.00 -0.39 -0.04 7.44 6.88 1xcgA1 TRP 1070 HZ3 0.03 -0.01 -0.19 -0.04 7.13 6.92 1xcgA1 TRP 1070 HH2 -0.07 0.04 -0.30 -0.04 7.19 6.82 1xcgA1 MET 1071 H -0.10 0.70 -0.13 -0.55 8.47 8.40 1xcgA1 MET 1071 HA -0.28 0.00 0.42 -0.75 4.52 3.91 1xcgA1 MET 1071 HB2 -0.10 0.22 0.26 -0.04 2.15 2.49 1xcgA1 MET 1071 HB3 -0.11 -0.09 -0.04 -0.04 2.03 1.76 1xcgA1 MET 1071 HG2 -0.37 0.03 -0.02 -0.04 2.63 2.23 1xcgA1 MET 1071 HG3 -0.08 -0.03 -0.07 -0.04 2.56 2.34 1xcgA1 MET 1071 HE3 -0.04 -0.03 -0.06 -0.04 2.10 1.93 1xcgA1 GLU 1072 H -0.10 0.63 0.07 -0.55 8.60 8.65 1xcgA1 GLU 1072 HA -0.08 -0.00 0.38 -0.75 4.29 3.84 1xcgA1 GLU 1072 HB2 -0.12 0.06 0.11 -0.04 2.09 2.10 1xcgA1 GLU 1072 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.81 1xcgA1 GLU 1072 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 1xcgA1 GLU 1072 HG3 -0.07 0.04 -0.05 -0.04 2.34 2.22 1xcgA1 LEU 1073 H -0.18 0.55 -0.26 -0.55 8.37 7.93 1xcgA1 LEU 1073 HA -0.13 0.03 0.52 -0.75 4.35 4.02 1xcgA1 LEU 1073 HB2 -0.34 0.11 0.05 -0.04 1.64 1.42 1xcgA1 LEU 1073 HB3 -0.22 -0.04 -0.03 -0.04 1.64 1.30 1xcgA1 LEU 1073 HG -0.30 -0.02 0.03 -0.04 1.64 1.31 1xcgA1 LEU 1073 HD13 -0.83 -0.00 -0.08 -0.04 0.93 -0.03 1xcgA1 LEU 1073 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 1xcgA1 LEU 1074 H -0.09 0.47 -0.19 -0.55 8.37 8.02 1xcgA1 LEU 1074 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1xcgA1 LEU 1074 HB2 -0.07 0.31 0.25 -0.04 1.64 2.08 1xcgA1 LEU 1074 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1xcgA1 LEU 1074 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 1xcgA1 LEU 1074 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 1xcgA1 LEU 1074 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1xcgA1 GLU 1075 H -0.07 0.70 -0.10 -0.55 8.60 8.59 1xcgA1 GLU 1075 HA -0.03 0.03 0.35 -0.75 4.29 3.89 1xcgA1 GLU 1075 HB2 -0.05 0.06 0.10 -0.04 2.09 2.16 1xcgA1 GLU 1075 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 1xcgA1 GLU 1075 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1xcgA1 GLU 1075 HG3 -0.06 0.20 0.03 -0.04 2.34 2.47 1xcgA1 GLU 1076 H -0.06 0.47 -0.15 -0.55 8.60 8.32 1xcgA1 GLU 1076 HA -0.03 -0.00 0.43 -0.75 4.29 3.94 1xcgA1 GLU 1076 HB2 -0.05 0.02 0.15 -0.04 2.09 2.16 1xcgA1 GLU 1076 HB3 -0.06 0.07 0.19 -0.04 1.99 2.14 1xcgA1 GLU 1076 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1xcgA1 GLU 1076 HG3 -0.04 -0.00 -0.24 -0.04 2.34 2.01 1xcgA1 ALA 1077 H -0.04 0.58 -0.18 -0.55 8.40 8.21 1xcgA1 ALA 1077 HA -0.02 -0.02 0.27 -0.75 4.34 3.82 1xcgA1 ALA 1077 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1xcgA1 VAL 1078 H -0.02 0.39 -0.42 -0.55 8.24 7.64 1xcgA1 VAL 1078 HA -0.00 0.04 0.37 -0.75 4.13 3.78 1xcgA1 VAL 1078 HB -0.01 0.06 0.17 -0.04 2.12 2.31 1xcgA1 VAL 1078 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1xcgA1 VAL 1078 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 1xcgA1 ARG 1079 H -0.01 0.52 -0.06 -0.55 8.46 8.35 1xcgA1 ARG 1079 HA -0.00 0.00 0.49 -0.75 4.34 4.07 1xcgA1 ARG 1079 HB2 -0.02 0.15 0.25 -0.04 1.90 2.25 1xcgA1 ARG 1079 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 1xcgA1 ARG 1079 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.61 1xcgA1 ARG 1079 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1xcgA1 ARG 1079 HD2 -0.01 -0.08 -0.00 -0.04 3.22 3.09 1xcgA1 ARG 1079 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 1xcgA1 ASN 1080 H -0.01 0.42 -0.27 -0.55 8.53 8.11 1xcgA1 ASN 1080 HA -0.01 0.05 0.55 -0.75 4.76 4.60 1xcgA1 ASN 1080 HB2 -0.01 0.10 0.03 -0.04 2.88 2.95 1xcgA1 ASN 1080 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.73 1xcgA1 ASN 1080 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 1xcgA1 ASN 1080 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1xcgA1 ALA 1081 H -0.00 0.30 -0.41 -0.55 8.40 7.74 1xcgA1 ALA 1081 HA 0.00 0.05 0.38 -0.75 4.34 4.02 1xcgA1 ALA 1081 HB3 0.01 0.04 0.02 -0.04 1.41 1.43