============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 13 0.840 47.887 38.252 88.053 -99.200 -91.000 TYR 16 0.840 37.938 34.278 91.093 -99.200 -91.000 TRP 45 1.040 58.309 27.382 74.809 -99.200 -91.000 TRP6 45 1.020 57.170 25.470 73.998 -99.200 -91.000 PHE 52 1.000 57.661 23.953 66.508 -99.200 -91.000 TYR 66 0.840 46.592 18.376 63.791 -99.200 -91.000 TRP 68 1.040 44.578 23.487 71.481 -99.200 -91.000 TRP6 68 1.020 43.123 24.472 73.069 -99.200 -91.000 PHE 74 1.000 54.162 17.662 80.813 -99.200 -91.000 TRP 78 1.040 56.422 23.321 86.083 -99.200 -91.000 TRP6 78 1.020 58.223 21.988 86.828 -99.200 -91.000 TYR 81 0.840 56.422 18.735 91.331 -99.200 -91.000 HIS 83 0.900 53.834 28.612 91.685 -99.200 -91.000 PHE 88 1.000 44.580 23.702 97.537 -99.200 -91.000 TYR 90 0.840 49.670 28.920 91.037 -99.200 -91.000 PHE 91 1.000 42.611 25.355 86.017 -99.200 -91.000 PHE 97 1.000 38.947 25.477 88.997 -99.200 -91.000 HIS 103 0.900 32.522 18.296 93.616 -99.200 -91.000 TYR 108 0.840 35.701 16.341 91.986 -99.200 -91.000 HIS 115 0.900 44.748 16.003 92.543 -99.200 -91.000 PHE 121 1.000 54.212 16.469 86.171 -99.200 -91.000 PHE 128 1.000 62.135 25.161 84.724 -99.200 -91.000 TYR 131 0.840 57.111 21.968 82.658 -99.200 -91.000 PHE 154 1.000 57.255 15.532 63.970 -99.200 -91.000 TYR 161 0.840 63.971 19.626 71.631 -99.200 -91.000 PHE 172 1.000 64.097 7.831 77.485 -99.200 -91.000 TYR 173 0.840 58.596 1.216 80.774 -99.200 -91.000 HIS 183 0.900 48.987 11.107 72.503 -99.200 -91.000 PHE 192 1.000 33.611 20.269 80.309 -99.200 -91.000 PHE 194 1.000 37.407 19.372 69.829 -99.200 -91.000 TYR 195 0.840 27.597 19.273 74.643 -99.200 -91.000 PHE 197 1.000 33.578 26.181 68.773 -99.200 -91.000 HIS 201 0.900 23.744 28.164 70.595 -99.200 -91.000 PHE 207 1.000 34.418 28.061 74.067 -99.200 -91.000 TYR 231 0.840 49.555 6.330 72.140 -99.200 -91.000 PHE 232 1.000 58.269 9.171 73.687 -99.200 -91.000 HIS 233 0.900 56.699 3.070 76.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oaxB1 VAL 739 HA -0.02 0.02 0.22 -0.75 4.13 3.59 2oaxB1 VAL 739 HB -0.02 0.08 0.07 -0.04 2.12 2.20 2oaxB1 VAL 739 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 2oaxB1 VAL 739 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 2oaxB1 MET 740 H -0.00 0.23 0.13 -0.55 8.47 8.28 2oaxB1 MET 740 HA 0.01 0.09 0.50 -0.75 4.52 4.37 2oaxB1 MET 740 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 2oaxB1 MET 740 HB3 0.01 0.01 0.07 -0.04 2.03 2.09 2oaxB1 MET 740 HG2 0.03 0.02 -0.05 -0.04 2.63 2.58 2oaxB1 MET 740 HG3 0.03 0.00 0.07 -0.04 2.56 2.63 2oaxB1 MET 740 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2oaxB1 VAL 741 H 0.01 0.16 -0.10 -0.55 8.24 7.75 2oaxB1 VAL 741 HA 0.03 0.12 0.50 -0.75 4.13 4.02 2oaxB1 VAL 741 HB 0.01 0.00 0.07 -0.04 2.12 2.16 2oaxB1 VAL 741 HG13 0.02 0.03 -0.04 -0.04 0.97 0.94 2oaxB1 VAL 741 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2oaxB1 LEU 742 H 0.01 0.08 -0.27 -0.55 8.37 7.64 2oaxB1 LEU 742 HA 0.08 0.12 0.36 -0.75 4.35 4.16 2oaxB1 LEU 742 HB2 -0.06 0.08 0.08 -0.04 1.64 1.70 2oaxB1 LEU 742 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 2oaxB1 LEU 742 HG 0.06 -0.07 0.03 -0.04 1.64 1.62 2oaxB1 LEU 742 HD13 0.10 0.02 -0.09 -0.04 0.93 0.91 2oaxB1 LEU 742 HD23 0.10 0.02 0.00 -0.04 0.89 0.98 2oaxB1 GLU 743 H -0.06 0.46 -0.16 -0.55 8.60 8.29 2oaxB1 GLU 743 HA -0.17 0.03 0.34 -0.75 4.29 3.74 2oaxB1 GLU 743 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 2oaxB1 GLU 743 HB3 0.18 -0.02 0.02 -0.04 1.99 2.13 2oaxB1 GLU 743 HG2 -0.88 -0.02 -0.04 -0.04 2.34 1.37 2oaxB1 GLU 743 HG3 -0.22 0.19 0.05 -0.04 2.34 2.32 2oaxB1 ASN 744 H 0.05 0.27 -0.46 -0.55 8.53 7.84 2oaxB1 ASN 744 HA 0.09 -0.00 0.41 -0.75 4.76 4.51 2oaxB1 ASN 744 HB2 0.05 0.17 0.22 -0.04 2.88 3.28 2oaxB1 ASN 744 HB3 0.06 0.06 0.07 -0.04 2.79 2.95 2oaxB1 ASN 744 HD21 0.05 -0.07 -0.00 -0.04 7.03 6.96 2oaxB1 ASN 744 HD22 0.07 0.09 -0.14 -0.04 7.74 7.71 2oaxB1 ILE 745 H 0.10 0.49 -0.12 -0.55 8.25 8.18 2oaxB1 ILE 745 HA 0.13 0.10 0.56 -0.75 4.18 4.22 2oaxB1 ILE 745 HB 0.20 -0.05 0.09 -0.04 1.89 2.10 2oaxB1 ILE 745 HG12 0.13 0.21 0.17 -0.04 1.49 1.96 2oaxB1 ILE 745 HG13 0.39 0.01 -0.18 -0.04 1.21 1.39 2oaxB1 ILE 745 HG23 0.06 0.02 -0.00 -0.04 0.93 0.96 2oaxB1 ILE 745 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.66 2oaxB1 GLU 746 H 0.15 0.22 -0.51 -0.55 8.60 7.91 2oaxB1 GLU 746 HA 0.00 -0.04 0.34 -0.75 4.29 3.84 2oaxB1 GLU 746 HB2 0.15 0.01 0.10 -0.04 2.09 2.31 2oaxB1 GLU 746 HB3 0.21 0.03 0.05 -0.04 1.99 2.24 2oaxB1 GLU 746 HG2 0.37 -0.11 -0.02 -0.04 2.34 2.54 2oaxB1 GLU 746 HG3 0.11 0.14 -0.07 -0.04 2.34 2.48 2oaxB1 PRO 747 HA 0.08 0.05 0.39 -0.51 4.44 4.45 2oaxB1 PRO 747 HB2 0.03 0.06 0.03 -0.04 2.28 2.35 2oaxB1 PRO 747 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 2oaxB1 PRO 747 HG2 -0.03 0.00 -0.06 -0.04 2.03 1.90 2oaxB1 PRO 747 HG3 -0.18 -0.02 -0.01 -0.04 2.03 1.79 2oaxB1 PRO 747 HD2 -0.23 0.01 0.16 -0.04 3.68 3.58 2oaxB1 PRO 747 HD3 -0.42 0.13 0.14 -0.04 3.65 3.46 2oaxB1 GLU 748 H 0.07 0.05 0.13 -0.55 8.60 8.31 2oaxB1 GLU 748 HA 0.09 0.24 0.88 -0.75 4.29 4.74 2oaxB1 GLU 748 HB2 0.08 -0.16 0.17 -0.04 2.09 2.14 2oaxB1 GLU 748 HB3 0.08 0.10 0.03 -0.04 1.99 2.15 2oaxB1 GLU 748 HG2 0.08 -0.01 0.07 -0.04 2.34 2.44 2oaxB1 GLU 748 HG3 0.08 0.08 -0.06 -0.04 2.34 2.39 2oaxB1 ILE 749 H 0.09 0.08 0.12 -0.55 8.25 7.99 2oaxB1 ILE 749 HA 0.08 0.04 0.35 -0.75 4.18 3.90 2oaxB1 ILE 749 HB 0.14 -0.01 0.10 -0.04 1.89 2.07 2oaxB1 ILE 749 HG12 0.10 0.04 0.05 -0.04 1.49 1.63 2oaxB1 ILE 749 HG13 0.10 0.02 0.10 -0.04 1.21 1.38 2oaxB1 ILE 749 HG23 0.20 -0.02 -0.18 -0.04 0.93 0.89 2oaxB1 ILE 749 HD13 0.13 -0.00 0.01 -0.04 0.88 0.97 2oaxB1 VAL 750 H 0.06 0.22 0.20 -0.55 8.24 8.17 2oaxB1 VAL 750 HA 0.14 0.13 0.83 -0.75 4.13 4.47 2oaxB1 VAL 750 HB 0.06 0.00 0.08 -0.04 2.12 2.22 2oaxB1 VAL 750 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 2oaxB1 VAL 750 HG23 0.07 0.07 -0.15 -0.04 0.95 0.90 2oaxB1 TYR 751 H 0.27 0.20 0.11 -0.55 8.29 8.32 2oaxB1 TYR 751 HA 0.01 0.04 0.80 -0.75 4.56 4.65 2oaxB1 TYR 751 HB2 0.03 0.09 0.11 -0.04 3.06 3.24 2oaxB1 TYR 751 HB3 0.03 -0.13 -0.04 -0.04 2.98 2.79 2oaxB1 TYR 751 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.02 2oaxB1 TYR 751 HE2 0.03 0.05 -0.05 -0.04 6.85 6.84 2oaxB1 ALA 752 H -0.01 0.03 0.11 -0.55 8.40 7.98 2oaxB1 ALA 752 HA 0.04 0.19 0.45 -0.75 4.34 4.27 2oaxB1 ALA 752 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2oaxB1 GLY 753 H 0.19 -0.06 -0.19 -0.55 8.43 7.82 2oaxB1 GLY 753 HA2 0.14 0.02 0.21 -0.51 4.01 3.87 2oaxB1 GLY 753 HA3 0.08 0.14 0.39 -0.51 4.01 4.11 2oaxB1 TYR 754 H 0.21 -0.09 -0.14 -0.55 8.29 7.72 2oaxB1 TYR 754 HA 0.01 0.07 0.34 -0.75 4.56 4.22 2oaxB1 TYR 754 HB2 -0.00 -0.05 -0.02 -0.04 3.06 2.95 2oaxB1 TYR 754 HB3 0.01 0.03 0.11 -0.04 2.98 3.08 2oaxB1 TYR 754 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.01 2oaxB1 TYR 754 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.69 2oaxB1 ASP 755 H -0.47 0.20 0.13 -0.55 8.40 7.72 2oaxB1 ASP 755 HA -0.16 0.16 0.90 -0.75 4.63 4.77 2oaxB1 ASP 755 HB2 -0.09 0.15 -0.02 -0.04 2.71 2.71 2oaxB1 ASP 755 HB3 -0.16 0.01 0.19 -0.04 2.70 2.70 2oaxB1 SER 756 H -0.17 0.22 0.07 -0.55 8.46 8.04 2oaxB1 SER 756 HA -0.29 0.15 0.44 -0.75 4.49 4.03 2oaxB1 SER 756 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 2oaxB1 SER 756 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 2oaxB1 SER 757 H -0.13 -0.01 -0.53 -0.55 8.46 7.24 2oaxB1 SER 757 HA -0.04 0.14 0.62 -0.75 4.49 4.46 2oaxB1 SER 757 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 2oaxB1 SER 757 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.80 2oaxB1 LYS 758 H -0.13 0.16 -0.10 -0.55 8.42 7.80 2oaxB1 LYS 758 HA -0.04 0.15 0.67 -0.75 4.32 4.34 2oaxB1 LYS 758 HB2 -0.09 0.02 -0.01 -0.04 1.87 1.75 2oaxB1 LYS 758 HB3 -0.04 0.03 0.16 -0.04 1.79 1.90 2oaxB1 LYS 758 HG2 -0.07 0.00 0.05 -0.04 1.46 1.40 2oaxB1 LYS 758 HG3 -0.04 0.02 0.02 -0.04 1.46 1.41 2oaxB1 LYS 758 HD2 -0.07 -0.22 -0.21 -0.04 1.69 1.14 2oaxB1 LYS 758 HD3 -0.14 0.19 0.07 -0.04 1.68 1.76 2oaxB1 LYS 758 HE2 -0.05 0.05 -0.04 -0.04 2.99 2.91 2oaxB1 LYS 758 HE3 -0.07 -0.08 -0.02 -0.04 2.99 2.78 2oaxB1 PRO 759 HA -0.01 0.11 0.60 -0.51 4.44 4.63 2oaxB1 PRO 759 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.23 2oaxB1 PRO 759 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2oaxB1 PRO 759 HG2 -0.00 -0.07 0.18 -0.04 2.03 2.10 2oaxB1 PRO 759 HG3 -0.01 0.07 0.10 -0.04 2.03 2.16 2oaxB1 PRO 759 HD2 -0.02 0.07 0.27 -0.04 3.68 3.96 2oaxB1 PRO 759 HD3 -0.02 0.22 0.14 -0.04 3.65 3.95 2oaxB1 ASP 760 H 0.02 0.17 0.08 -0.55 8.40 8.12 2oaxB1 ASP 760 HA 0.06 0.10 0.46 -0.75 4.63 4.50 2oaxB1 ASP 760 HB2 0.02 -0.01 0.17 -0.04 2.71 2.84 2oaxB1 ASP 760 HB3 0.02 -0.02 0.14 -0.04 2.70 2.79 2oaxB1 THR 761 H 0.02 0.60 -0.01 -0.55 8.28 8.34 2oaxB1 THR 761 HA 0.02 0.16 0.60 -0.75 4.39 4.41 2oaxB1 THR 761 HB 0.01 0.06 0.02 -0.04 4.32 4.37 2oaxB1 THR 761 HG23 0.02 -0.03 0.02 -0.04 1.22 1.19 2oaxB1 ALA 762 H 0.03 0.18 0.21 -0.55 8.40 8.28 2oaxB1 ALA 762 HA 0.06 0.12 0.46 -0.75 4.34 4.22 2oaxB1 ALA 762 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 2oaxB1 GLU 763 H 0.04 0.01 -0.24 -0.55 8.60 7.86 2oaxB1 GLU 763 HA 0.04 0.16 0.42 -0.75 4.29 4.16 2oaxB1 GLU 763 HB2 0.02 -0.16 0.11 -0.04 2.09 2.02 2oaxB1 GLU 763 HB3 0.02 0.14 0.02 -0.04 1.99 2.13 2oaxB1 GLU 763 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 2oaxB1 GLU 763 HG3 0.04 0.32 0.06 -0.04 2.34 2.72 2oaxB1 ASN 764 H 0.03 0.06 -0.09 -0.55 8.53 7.98 2oaxB1 ASN 764 HA 0.01 0.07 0.45 -0.75 4.76 4.53 2oaxB1 ASN 764 HB2 0.03 0.03 0.22 -0.04 2.88 3.12 2oaxB1 ASN 764 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 2oaxB1 ASN 764 HD21 -0.01 -0.05 0.13 -0.04 7.03 7.06 2oaxB1 ASN 764 HD22 -0.00 0.52 0.23 -0.04 7.74 8.44 2oaxB1 LEU 765 H 0.05 0.53 -0.09 -0.55 8.37 8.32 2oaxB1 LEU 765 HA 0.09 -0.03 0.31 -0.75 4.35 3.97 2oaxB1 LEU 765 HB2 0.06 0.19 -0.02 -0.04 1.64 1.83 2oaxB1 LEU 765 HB3 0.10 0.03 -0.12 -0.04 1.64 1.62 2oaxB1 LEU 765 HG 0.16 -0.05 -0.08 -0.04 1.64 1.64 2oaxB1 LEU 765 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 2oaxB1 LEU 765 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.54 2oaxB1 LEU 766 H 0.04 0.50 -0.20 -0.55 8.37 8.17 2oaxB1 LEU 766 HA -0.02 -0.00 0.47 -0.75 4.35 4.04 2oaxB1 LEU 766 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 2oaxB1 LEU 766 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 2oaxB1 LEU 766 HG 0.10 -0.00 0.13 -0.04 1.64 1.82 2oaxB1 LEU 766 HD13 0.21 0.03 -0.01 -0.04 0.93 1.12 2oaxB1 LEU 766 HD23 0.13 0.01 0.00 -0.04 0.89 0.98 2oaxB1 SER 767 H -0.02 0.51 -0.06 -0.55 8.46 8.34 2oaxB1 SER 767 HA -0.13 0.15 0.50 -0.75 4.49 4.26 2oaxB1 SER 767 HB2 -0.01 0.15 0.22 -0.04 3.95 4.27 2oaxB1 SER 767 HB3 -0.03 -0.09 0.10 -0.04 3.93 3.87 2oaxB1 THR 768 H -0.01 0.55 -0.22 -0.55 8.28 8.04 2oaxB1 THR 768 HA -0.00 0.03 0.43 -0.75 4.39 4.10 2oaxB1 THR 768 HB 0.02 0.16 0.13 -0.04 4.32 4.58 2oaxB1 THR 768 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 2oaxB1 LEU 769 H -0.09 0.58 -0.06 -0.55 8.37 8.24 2oaxB1 LEU 769 HA -0.20 -0.04 0.39 -0.75 4.35 3.75 2oaxB1 LEU 769 HB2 -0.17 0.16 0.23 -0.04 1.64 1.81 2oaxB1 LEU 769 HB3 -0.17 0.00 -0.02 -0.04 1.64 1.41 2oaxB1 LEU 769 HG -0.65 -0.03 0.01 -0.04 1.64 0.92 2oaxB1 LEU 769 HD13 -0.76 0.00 -0.04 -0.04 0.93 0.09 2oaxB1 LEU 769 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.17 2oaxB1 ASN 770 H -0.11 0.57 -0.25 -0.55 8.53 8.19 2oaxB1 ASN 770 HA -0.01 -0.01 0.47 -0.75 4.76 4.46 2oaxB1 ASN 770 HB2 -0.21 0.22 0.25 -0.04 2.88 3.09 2oaxB1 ASN 770 HB3 -0.18 -0.18 0.14 -0.04 2.79 2.53 2oaxB1 ASN 770 HD21 -0.85 -0.12 -0.16 -0.04 7.03 5.85 2oaxB1 ASN 770 HD22 -0.67 0.53 0.06 -0.04 7.74 7.62 2oaxB1 ARG 771 H -0.04 0.59 -0.03 -0.55 8.46 8.43 2oaxB1 ARG 771 HA 0.01 -0.09 0.47 -0.75 4.34 3.98 2oaxB1 ARG 771 HB2 0.00 0.18 0.20 -0.04 1.90 2.24 2oaxB1 ARG 771 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 2oaxB1 ARG 771 HG2 0.01 -0.13 0.03 -0.04 1.67 1.54 2oaxB1 ARG 771 HG3 -0.01 0.25 0.10 -0.04 1.67 1.97 2oaxB1 ARG 771 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 2oaxB1 ARG 771 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2oaxB1 LEU 772 H -0.01 0.73 -0.08 -0.55 8.37 8.47 2oaxB1 LEU 772 HA 0.04 0.02 0.36 -0.75 4.35 4.01 2oaxB1 LEU 772 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2oaxB1 LEU 772 HB3 -0.03 0.13 0.09 -0.04 1.64 1.80 2oaxB1 LEU 772 HG 0.05 -0.02 -0.22 -0.04 1.64 1.40 2oaxB1 LEU 772 HD13 0.03 -0.03 -0.27 -0.04 0.93 0.62 2oaxB1 LEU 772 HD23 0.02 0.05 -0.11 -0.04 0.89 0.81 2oaxB1 ALA 773 H 0.04 0.50 -0.36 -0.55 8.40 8.03 2oaxB1 ALA 773 HA 0.13 -0.00 0.41 -0.75 4.34 4.12 2oaxB1 ALA 773 HB3 0.19 0.07 0.13 -0.04 1.41 1.76 2oaxB1 GLY 774 H 0.05 0.57 -0.01 -0.55 8.43 8.50 2oaxB1 GLY 774 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 2oaxB1 GLY 774 HA3 0.03 -0.03 0.35 -0.51 4.01 3.84 2oaxB1 LYS 775 H 0.05 0.61 -0.15 -0.55 8.42 8.38 2oaxB1 LYS 775 HA 0.05 -0.04 0.39 -0.75 4.32 3.97 2oaxB1 LYS 775 HB2 0.05 0.20 0.21 -0.04 1.87 2.29 2oaxB1 LYS 775 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 2oaxB1 LYS 775 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 2oaxB1 LYS 775 HG3 0.05 -0.08 0.06 -0.04 1.46 1.45 2oaxB1 LYS 775 HD2 0.04 -0.12 0.04 -0.04 1.69 1.61 2oaxB1 LYS 775 HD3 0.04 0.17 -0.17 -0.04 1.68 1.68 2oaxB1 LYS 775 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 2oaxB1 LYS 775 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.90 2oaxB1 GLN 776 H 0.07 0.67 -0.06 -0.55 8.47 8.60 2oaxB1 GLN 776 HA 0.07 0.02 0.46 -0.75 4.36 4.15 2oaxB1 GLN 776 HB2 0.10 0.12 0.18 -0.04 2.15 2.51 2oaxB1 GLN 776 HB3 0.08 -0.06 0.01 -0.04 2.02 2.00 2oaxB1 GLN 776 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 2oaxB1 GLN 776 HG3 0.06 0.06 0.04 -0.04 2.39 2.52 2oaxB1 GLN 776 HE21 0.08 0.01 0.00 -0.04 6.97 7.02 2oaxB1 GLN 776 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.68 2oaxB1 MET 777 H 0.09 0.56 -0.23 -0.55 8.47 8.34 2oaxB1 MET 777 HA 0.12 0.00 0.42 -0.75 4.52 4.31 2oaxB1 MET 777 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 2oaxB1 MET 777 HB3 0.03 -0.07 0.00 -0.04 2.03 1.96 2oaxB1 MET 777 HG2 0.13 0.21 -0.00 -0.04 2.63 2.93 2oaxB1 MET 777 HG3 -0.07 -0.07 -0.05 -0.04 2.56 2.33 2oaxB1 MET 777 HE3 0.12 -0.00 -0.00 -0.04 2.10 2.17 2oaxB1 ILE 778 H 0.06 0.47 -0.25 -0.55 8.25 7.98 2oaxB1 ILE 778 HA 0.06 -0.01 0.44 -0.75 4.18 3.91 2oaxB1 ILE 778 HB 0.06 0.25 0.22 -0.04 1.89 2.37 2oaxB1 ILE 778 HG12 0.04 -0.07 0.05 -0.04 1.49 1.47 2oaxB1 ILE 778 HG13 0.04 0.17 0.10 -0.04 1.21 1.47 2oaxB1 ILE 778 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 2oaxB1 ILE 778 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 2oaxB1 GLN 779 H 0.08 0.36 -0.10 -0.55 8.47 8.26 2oaxB1 GLN 779 HA 0.10 0.01 0.44 -0.75 4.36 4.15 2oaxB1 GLN 779 HB2 0.07 0.17 0.21 -0.04 2.15 2.55 2oaxB1 GLN 779 HB3 0.07 -0.04 0.07 -0.04 2.02 2.08 2oaxB1 GLN 779 HG2 0.07 0.07 0.08 -0.04 2.40 2.58 2oaxB1 GLN 779 HG3 0.07 0.06 0.03 -0.04 2.39 2.51 2oaxB1 GLN 779 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 2oaxB1 GLN 779 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 2oaxB1 VAL 780 H 0.11 0.62 -0.06 -0.55 8.24 8.36 2oaxB1 VAL 780 HA 0.21 0.03 0.36 -0.75 4.13 3.98 2oaxB1 VAL 780 HB 0.15 0.06 0.17 -0.04 2.12 2.46 2oaxB1 VAL 780 HG13 0.27 -0.02 -0.11 -0.04 0.97 1.07 2oaxB1 VAL 780 HG23 0.06 0.06 -0.03 -0.04 0.95 0.99 2oaxB1 VAL 781 H 0.14 0.59 -0.19 -0.55 8.24 8.22 2oaxB1 VAL 781 HA 0.14 -0.00 0.46 -0.75 4.13 3.98 2oaxB1 VAL 781 HB 0.08 0.14 0.16 -0.04 2.12 2.46 2oaxB1 VAL 781 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.89 2oaxB1 VAL 781 HG23 0.08 0.05 0.05 -0.04 0.95 1.08 2oaxB1 LYS 782 H 0.13 0.48 -0.11 -0.55 8.42 8.37 2oaxB1 LYS 782 HA 0.08 -0.02 0.46 -0.75 4.32 4.09 2oaxB1 LYS 782 HB2 0.09 -0.01 0.13 -0.04 1.87 2.04 2oaxB1 LYS 782 HB3 0.13 0.14 0.16 -0.04 1.79 2.18 2oaxB1 LYS 782 HG2 0.10 0.05 -0.09 -0.04 1.46 1.48 2oaxB1 LYS 782 HG3 0.07 -0.06 0.06 -0.04 1.46 1.48 2oaxB1 LYS 782 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.66 2oaxB1 LYS 782 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 2oaxB1 LYS 782 HE2 0.09 0.03 -0.04 -0.04 2.99 3.02 2oaxB1 LYS 782 HE3 0.08 -0.06 -0.02 -0.04 2.99 2.95 2oaxB1 TRP 783 H 0.32 0.49 -0.25 -0.55 7.97 7.99 2oaxB1 TRP 783 HA 0.01 0.10 0.43 -0.75 4.62 4.41 2oaxB1 TRP 783 HB2 0.01 0.04 0.06 -0.04 3.23 3.30 2oaxB1 TRP 783 HB3 -0.00 0.07 0.18 -0.04 3.23 3.43 2oaxB1 TRP 783 HD1 -0.02 0.23 -0.19 -0.04 7.22 7.20 2oaxB1 TRP 783 HE1 -0.11 -0.03 -0.11 -0.04 10.20 9.91 2oaxB1 TRP 783 HE3 -0.07 0.16 0.04 -0.04 7.59 7.68 2oaxB1 TRP 783 HZ2 -0.23 -0.03 -0.10 -0.04 7.44 7.05 2oaxB1 TRP 783 HZ3 -0.17 -0.02 -0.06 -0.04 7.13 6.84 2oaxB1 TRP 783 HH2 -0.25 0.00 -0.20 -0.04 7.19 6.70 2oaxB1 ALA 784 H 0.18 0.62 -0.00 -0.55 8.40 8.65 2oaxB1 ALA 784 HA -0.85 -0.01 0.41 -0.75 4.34 3.13 2oaxB1 ALA 784 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 2oaxB1 LYS 785 H 0.02 0.53 -0.29 -0.55 8.42 8.13 2oaxB1 LYS 785 HA 0.04 -0.04 0.30 -0.75 4.32 3.87 2oaxB1 LYS 785 HB2 0.04 0.07 0.13 -0.04 1.87 2.06 2oaxB1 LYS 785 HB3 0.03 0.15 0.07 -0.04 1.79 2.00 2oaxB1 LYS 785 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 2oaxB1 LYS 785 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 2oaxB1 LYS 785 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2oaxB1 LYS 785 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2oaxB1 LYS 785 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2oaxB1 LYS 785 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2oaxB1 VAL 786 H -0.07 0.38 -0.37 -0.55 8.24 7.64 2oaxB1 VAL 786 HA -0.02 0.16 0.93 -0.75 4.13 4.44 2oaxB1 VAL 786 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 2oaxB1 VAL 786 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 2oaxB1 VAL 786 HG23 0.01 0.06 0.01 -0.04 0.95 0.99 2oaxB1 LEU 787 H -0.16 0.51 -0.34 -0.55 8.37 7.83 2oaxB1 LEU 787 HA -0.25 0.10 0.53 -0.75 4.35 3.98 2oaxB1 LEU 787 HB2 -0.84 0.18 0.14 -0.04 1.64 1.08 2oaxB1 LEU 787 HB3 -0.27 -0.06 0.14 -0.04 1.64 1.42 2oaxB1 LEU 787 HG -0.28 -0.02 -0.11 -0.04 1.64 1.19 2oaxB1 LEU 787 HD13 -0.55 0.01 0.00 -0.04 0.93 0.35 2oaxB1 LEU 787 HD23 -1.18 -0.02 -0.03 -0.04 0.89 -0.38 2oaxB1 PRO 788 HA 0.02 0.01 0.39 -0.51 4.44 4.34 2oaxB1 PRO 788 HB2 0.08 -0.00 0.08 -0.04 2.28 2.41 2oaxB1 PRO 788 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2oaxB1 PRO 788 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 2oaxB1 PRO 788 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2oaxB1 PRO 788 HD2 0.04 0.06 0.17 -0.04 3.68 3.90 2oaxB1 PRO 788 HD3 -0.05 0.29 0.27 -0.04 3.65 4.12 2oaxB1 GLY 789 H 0.03 0.16 0.10 -0.55 8.43 8.17 2oaxB1 GLY 789 HA2 0.03 -0.00 0.38 -0.51 4.01 3.91 2oaxB1 GLY 789 HA3 0.10 0.15 0.58 -0.51 4.01 4.33 2oaxB1 PHE 790 H 0.21 0.48 -0.43 -0.55 8.34 8.05 2oaxB1 PHE 790 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 2oaxB1 PHE 790 HB2 -0.13 0.02 0.02 -0.04 3.15 3.03 2oaxB1 PHE 790 HB3 -0.17 0.15 0.00 -0.04 3.06 3.00 2oaxB1 PHE 790 HD2 -0.08 0.09 -0.13 -0.04 7.28 7.12 2oaxB1 PHE 790 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 2oaxB1 PHE 790 HZ 0.00 0.13 0.08 -0.04 7.32 7.49 2oaxB1 LYS 791 H 0.08 0.46 -0.24 -0.55 8.42 8.17 2oaxB1 LYS 791 HA -0.04 0.05 0.28 -0.75 4.32 3.86 2oaxB1 LYS 791 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 2oaxB1 LYS 791 HB3 0.01 0.12 -0.01 -0.04 1.79 1.88 2oaxB1 LYS 791 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 2oaxB1 LYS 791 HG3 -0.01 -0.07 -0.31 -0.04 1.46 1.03 2oaxB1 LYS 791 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2oaxB1 LYS 791 HD3 -0.01 0.03 -0.26 -0.04 1.68 1.40 2oaxB1 LYS 791 HE2 -0.00 0.00 -0.09 -0.04 2.99 2.86 2oaxB1 LYS 791 HE3 -0.00 -0.12 -0.14 -0.04 2.99 2.69 2oaxB1 ASN 792 H -0.06 0.33 -0.74 -0.55 8.53 7.52 2oaxB1 ASN 792 HA -0.05 0.17 0.90 -0.75 4.76 5.02 2oaxB1 ASN 792 HB2 -0.03 0.13 0.06 -0.04 2.88 3.01 2oaxB1 ASN 792 HB3 -0.03 -0.08 0.03 -0.04 2.79 2.67 2oaxB1 ASN 792 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2oaxB1 ASN 792 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2oaxB1 LEU 793 H -0.16 0.33 0.04 -0.55 8.37 8.03 2oaxB1 LEU 793 HA -0.08 -0.02 0.38 -0.75 4.35 3.88 2oaxB1 LEU 793 HB2 -0.35 0.07 -0.03 -0.04 1.64 1.29 2oaxB1 LEU 793 HB3 -0.13 -0.10 0.05 -0.04 1.64 1.42 2oaxB1 LEU 793 HG -0.16 0.14 0.12 -0.04 1.64 1.70 2oaxB1 LEU 793 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2oaxB1 LEU 793 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.71 2oaxB1 PRO 794 HA -0.07 0.13 0.51 -0.51 4.44 4.50 2oaxB1 PRO 794 HB2 -0.06 -0.12 0.06 -0.04 2.28 2.12 2oaxB1 PRO 794 HB3 -0.05 0.13 0.13 -0.04 2.02 2.19 2oaxB1 PRO 794 HG2 -0.07 -0.14 0.12 -0.04 2.03 1.89 2oaxB1 PRO 794 HG3 -0.05 0.08 0.00 -0.04 2.03 2.02 2oaxB1 PRO 794 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 2oaxB1 PRO 794 HD3 -0.05 0.18 0.17 -0.04 3.65 3.92 2oaxB1 LEU 795 H -0.06 0.22 0.19 -0.55 8.37 8.18 2oaxB1 LEU 795 HA -0.08 0.15 0.33 -0.75 4.35 3.99 2oaxB1 LEU 795 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 2oaxB1 LEU 795 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.60 2oaxB1 LEU 795 HG -0.01 -0.03 -0.12 -0.04 1.64 1.43 2oaxB1 LEU 795 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 2oaxB1 LEU 795 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2oaxB1 GLU 796 H -0.05 0.05 -0.35 -0.55 8.60 7.71 2oaxB1 GLU 796 HA -0.02 0.08 0.34 -0.75 4.29 3.93 2oaxB1 GLU 796 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.98 2oaxB1 GLU 796 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.94 2oaxB1 GLU 796 HG2 -0.03 0.04 0.02 -0.04 2.34 2.34 2oaxB1 GLU 796 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2oaxB1 ASP 797 H -0.08 0.32 -0.11 -0.55 8.40 7.97 2oaxB1 ASP 797 HA -0.09 0.01 0.50 -0.75 4.63 4.30 2oaxB1 ASP 797 HB2 -0.14 0.17 0.06 -0.04 2.71 2.77 2oaxB1 ASP 797 HB3 -0.13 0.04 -0.00 -0.04 2.70 2.56 2oaxB1 GLN 798 H -0.17 0.41 -0.27 -0.55 8.47 7.90 2oaxB1 GLN 798 HA -0.32 0.04 0.30 -0.75 4.36 3.63 2oaxB1 GLN 798 HB2 -0.10 0.11 0.10 -0.04 2.15 2.22 2oaxB1 GLN 798 HB3 -0.00 -0.01 -0.09 -0.04 2.02 1.87 2oaxB1 GLN 798 HG2 -1.11 0.03 -0.11 -0.04 2.40 1.16 2oaxB1 GLN 798 HG3 -0.36 0.00 -0.36 -0.04 2.39 1.63 2oaxB1 GLN 798 HE21 -0.10 0.10 -0.14 -0.04 6.97 6.79 2oaxB1 GLN 798 HE22 -0.22 0.23 -0.27 -0.04 7.69 7.39 2oaxB1 ILE 799 H 0.00 0.56 -0.11 -0.55 8.25 8.16 2oaxB1 ILE 799 HA 0.09 0.03 0.43 -0.75 4.18 3.98 2oaxB1 ILE 799 HB 0.02 0.10 0.14 -0.04 1.89 2.10 2oaxB1 ILE 799 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 2oaxB1 ILE 799 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 2oaxB1 ILE 799 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2oaxB1 ILE 799 HD13 0.03 0.04 -0.05 -0.04 0.88 0.86 2oaxB1 THR 800 H 0.02 0.42 -0.14 -0.55 8.28 8.03 2oaxB1 THR 800 HA 0.13 0.00 0.39 -0.75 4.39 4.16 2oaxB1 THR 800 HB -0.07 0.04 0.21 -0.04 4.32 4.46 2oaxB1 THR 800 HG23 -0.27 -0.00 -0.12 -0.04 1.22 0.79 2oaxB1 LEU 801 H 0.08 0.64 -0.09 -0.55 8.37 8.45 2oaxB1 LEU 801 HA 0.05 0.10 0.52 -0.75 4.35 4.27 2oaxB1 LEU 801 HB2 0.34 0.06 0.16 -0.04 1.64 2.16 2oaxB1 LEU 801 HB3 0.25 0.12 0.03 -0.04 1.64 2.01 2oaxB1 LEU 801 HG 0.28 0.13 0.07 -0.04 1.64 2.07 2oaxB1 LEU 801 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 2oaxB1 LEU 801 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 2oaxB1 ILE 802 H 0.21 0.44 -0.17 -0.55 8.25 8.19 2oaxB1 ILE 802 HA 0.18 0.04 0.43 -0.75 4.18 4.08 2oaxB1 ILE 802 HB 0.16 0.11 0.18 -0.04 1.89 2.29 2oaxB1 ILE 802 HG12 0.14 -0.05 -0.00 -0.04 1.49 1.54 2oaxB1 ILE 802 HG13 0.23 0.07 0.05 -0.04 1.21 1.53 2oaxB1 ILE 802 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.86 2oaxB1 ILE 802 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.93 2oaxB1 GLN 803 H 0.19 0.55 -0.07 -0.55 8.47 8.58 2oaxB1 GLN 803 HA 0.11 -0.03 0.48 -0.75 4.36 4.18 2oaxB1 GLN 803 HB2 0.21 0.11 0.12 -0.04 2.15 2.55 2oaxB1 GLN 803 HB3 0.08 -0.01 -0.00 -0.04 2.02 2.04 2oaxB1 GLN 803 HG2 -0.04 -0.08 0.03 -0.04 2.40 2.27 2oaxB1 GLN 803 HG3 0.05 0.05 0.04 -0.04 2.39 2.49 2oaxB1 GLN 803 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 2oaxB1 GLN 803 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.52 2oaxB1 TYR 804 H 0.41 0.45 -0.26 -0.55 8.29 8.35 2oaxB1 TYR 804 HA 0.18 0.07 0.61 -0.75 4.56 4.67 2oaxB1 TYR 804 HB2 0.07 0.19 0.16 -0.04 3.06 3.44 2oaxB1 TYR 804 HB3 0.07 -0.03 -0.01 -0.04 2.98 2.97 2oaxB1 TYR 804 HD2 0.05 0.05 -0.09 -0.04 7.15 7.13 2oaxB1 TYR 804 HE2 0.02 -0.04 -0.14 -0.04 6.85 6.64 2oaxB1 SER 805 H 0.28 0.30 -0.32 -0.55 8.46 8.17 2oaxB1 SER 805 HA 0.05 0.15 1.02 -0.75 4.49 4.96 2oaxB1 SER 805 HB2 0.02 -0.05 0.12 -0.04 3.95 4.00 2oaxB1 SER 805 HB3 0.10 0.08 -0.06 -0.04 3.93 4.01 2oaxB1 TRP 806 H 0.52 0.34 -0.06 -0.55 7.97 8.24 2oaxB1 TRP 806 HA 0.04 0.04 0.37 -0.75 4.62 4.32 2oaxB1 TRP 806 HB2 0.04 -0.07 0.05 -0.04 3.23 3.21 2oaxB1 TRP 806 HB3 0.05 0.24 0.16 -0.04 3.23 3.64 2oaxB1 TRP 806 HD1 0.03 0.31 -0.03 -0.04 7.22 7.50 2oaxB1 TRP 806 HE1 0.02 0.07 -0.04 -0.04 10.20 10.20 2oaxB1 TRP 806 HE3 0.03 -0.02 -0.16 -0.04 7.59 7.40 2oaxB1 TRP 806 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.34 2oaxB1 TRP 806 HZ3 0.03 -0.02 -0.08 -0.04 7.13 7.03 2oaxB1 TRP 806 HH2 0.05 0.00 -0.06 -0.04 7.19 7.14 2oaxB1 MET 807 H -0.91 0.19 -0.36 -0.55 8.47 6.84 2oaxB1 MET 807 HA -0.79 0.06 0.50 -0.75 4.52 3.54 2oaxB1 MET 807 HB2 -1.44 0.04 0.00 -0.04 2.15 0.72 2oaxB1 MET 807 HB3 -0.55 0.07 -0.03 -0.04 2.03 1.48 2oaxB1 MET 807 HG2 -0.43 0.07 -0.05 -0.04 2.63 2.18 2oaxB1 MET 807 HG3 -0.37 -0.05 -0.06 -0.04 2.56 2.04 2oaxB1 MET 807 HE3 -0.41 0.01 -0.16 -0.04 2.10 1.50 2oaxB1 CYS 808 H -0.21 0.23 -0.21 -0.55 8.50 7.76 2oaxB1 CYS 808 HA -0.14 -0.00 0.40 -0.75 4.58 4.08 2oaxB1 CYS 808 HB2 -0.10 0.21 0.10 -0.04 2.97 3.14 2oaxB1 CYS 808 HB3 -0.18 -0.04 0.01 -0.04 2.97 2.72 2oaxB1 LEU 809 H -0.05 0.55 -0.17 -0.55 8.37 8.16 2oaxB1 LEU 809 HA -0.02 0.05 0.36 -0.75 4.35 3.99 2oaxB1 LEU 809 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 2oaxB1 LEU 809 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.47 2oaxB1 LEU 809 HG 0.05 0.20 -0.11 -0.04 1.64 1.74 2oaxB1 LEU 809 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2oaxB1 LEU 809 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 2oaxB1 LEU 810 H -0.01 0.56 -0.05 -0.55 8.37 8.32 2oaxB1 LEU 810 HA 0.03 0.05 0.40 -0.75 4.35 4.08 2oaxB1 LEU 810 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 2oaxB1 LEU 810 HB3 0.06 -0.04 0.03 -0.04 1.64 1.66 2oaxB1 LEU 810 HG 0.18 0.34 0.14 -0.04 1.64 2.25 2oaxB1 LEU 810 HD13 0.27 -0.02 -0.01 -0.04 0.93 1.13 2oaxB1 LEU 810 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.78 2oaxB1 SER 811 H -0.06 0.59 -0.20 -0.55 8.46 8.25 2oaxB1 SER 811 HA -0.03 -0.00 0.45 -0.75 4.49 4.15 2oaxB1 SER 811 HB2 -0.06 -0.10 0.04 -0.04 3.95 3.79 2oaxB1 SER 811 HB3 -0.11 0.04 0.11 -0.04 3.93 3.93 2oaxB1 PHE 812 H 0.17 0.60 -0.16 -0.55 8.34 8.39 2oaxB1 PHE 812 HA 0.09 -0.03 0.38 -0.75 4.62 4.30 2oaxB1 PHE 812 HB2 0.00 0.19 0.17 -0.04 3.15 3.46 2oaxB1 PHE 812 HB3 0.04 0.11 0.08 -0.04 3.06 3.25 2oaxB1 PHE 812 HD2 0.05 0.00 -0.06 -0.04 7.28 7.23 2oaxB1 PHE 812 HE2 0.11 0.04 -0.09 -0.04 7.38 7.40 2oaxB1 PHE 812 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.24 2oaxB1 ALA 813 H 0.16 0.48 -0.31 -0.55 8.40 8.18 2oaxB1 ALA 813 HA 0.27 0.00 0.42 -0.75 4.34 4.27 2oaxB1 ALA 813 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 2oaxB1 LEU 814 H 0.02 0.55 -0.17 -0.55 8.37 8.22 2oaxB1 LEU 814 HA -0.08 0.09 0.34 -0.75 4.35 3.95 2oaxB1 LEU 814 HB2 -0.13 0.03 0.08 -0.04 1.64 1.58 2oaxB1 LEU 814 HB3 -0.10 0.15 0.21 -0.04 1.64 1.86 2oaxB1 LEU 814 HG -0.30 -0.02 -0.41 -0.04 1.64 0.87 2oaxB1 LEU 814 HD13 -0.79 -0.02 -0.28 -0.04 0.93 -0.21 2oaxB1 LEU 814 HD23 -0.37 -0.01 -0.06 -0.04 0.89 0.40 2oaxB1 SER 815 H -0.05 0.60 -0.15 -0.55 8.46 8.32 2oaxB1 SER 815 HA -0.17 -0.04 0.32 -0.75 4.49 3.85 2oaxB1 SER 815 HB2 -0.26 -0.03 0.08 -0.04 3.95 3.70 2oaxB1 SER 815 HB3 -0.10 0.17 0.15 -0.04 3.93 4.10 2oaxB1 TRP 816 H 0.16 0.57 -0.20 -0.55 7.97 7.95 2oaxB1 TRP 816 HA 0.03 -0.01 0.38 -0.75 4.62 4.27 2oaxB1 TRP 816 HB2 -0.87 -0.00 0.08 -0.04 3.23 2.40 2oaxB1 TRP 816 HB3 -0.44 0.17 0.18 -0.04 3.23 3.10 2oaxB1 TRP 816 HD1 -0.29 0.06 -0.13 -0.04 7.22 6.83 2oaxB1 TRP 816 HE1 -0.25 0.02 -0.08 -0.04 10.20 9.84 2oaxB1 TRP 816 HE3 -0.69 0.01 -0.06 -0.04 7.59 6.81 2oaxB1 TRP 816 HZ2 -0.41 0.01 -0.03 -0.04 7.44 6.97 2oaxB1 TRP 816 HZ3 -0.07 0.06 -0.36 -0.04 7.13 6.72 2oaxB1 TRP 816 HH2 0.08 -0.11 -0.16 -0.04 7.19 6.96 2oaxB1 ARG 817 H 0.04 0.76 -0.06 -0.55 8.46 8.65 2oaxB1 ARG 817 HA -0.36 -0.02 0.42 -0.75 4.34 3.63 2oaxB1 ARG 817 HB2 -0.02 0.18 0.17 -0.04 1.90 2.19 2oaxB1 ARG 817 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.58 2oaxB1 ARG 817 HG2 -0.03 -0.08 -0.00 -0.04 1.67 1.52 2oaxB1 ARG 817 HG3 0.12 0.10 -0.00 -0.04 1.67 1.85 2oaxB1 ARG 817 HD2 0.05 -0.11 -0.08 -0.04 3.22 3.03 2oaxB1 ARG 817 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.14 2oaxB1 SER 818 H -0.12 0.69 -0.18 -0.55 8.46 8.31 2oaxB1 SER 818 HA -0.06 -0.09 0.47 -0.75 4.49 4.06 2oaxB1 SER 818 HB2 -0.13 0.20 0.18 -0.04 3.95 4.16 2oaxB1 SER 818 HB3 -0.09 0.16 0.16 -0.04 3.93 4.12 2oaxB1 TYR 819 H -0.12 0.47 -0.35 -0.55 8.29 7.74 2oaxB1 TYR 819 HA -0.23 -0.06 0.48 -0.75 4.56 3.99 2oaxB1 TYR 819 HB2 -0.07 0.01 0.09 -0.04 3.06 3.05 2oaxB1 TYR 819 HB3 -0.42 0.25 0.26 -0.04 2.98 3.03 2oaxB1 TYR 819 HD2 -0.56 -0.01 -0.07 -0.04 7.15 6.47 2oaxB1 TYR 819 HE2 -0.18 0.06 -0.08 -0.04 6.85 6.61 2oaxB1 LYS 820 H -0.64 0.52 0.06 -0.55 8.42 7.81 2oaxB1 LYS 820 HA -0.82 0.11 0.53 -0.75 4.32 3.38 2oaxB1 LYS 820 HB2 -0.69 0.06 0.12 -0.04 1.87 1.33 2oaxB1 LYS 820 HB3 -0.51 -0.02 -0.02 -0.04 1.79 1.19 2oaxB1 LYS 820 HG2 -1.51 0.01 -0.02 -0.04 1.46 -0.10 2oaxB1 LYS 820 HG3 -0.97 -0.02 -0.01 -0.04 1.46 0.42 2oaxB1 LYS 820 HD2 -0.42 -0.02 0.02 -0.04 1.69 1.23 2oaxB1 LYS 820 HD3 -0.62 0.03 0.08 -0.04 1.68 1.12 2oaxB1 LYS 820 HE2 -0.61 0.06 -0.03 -0.04 2.99 2.37 2oaxB1 LYS 820 HE3 -0.23 -0.06 -0.01 -0.04 2.99 2.65 2oaxB1 HIS 821 H -0.27 0.40 -0.15 -0.55 8.41 7.85 2oaxB1 HIS 821 HA -0.36 0.22 0.92 -0.75 4.63 4.66 2oaxB1 HIS 821 HB2 -0.94 0.12 0.06 -0.04 3.26 2.46 2oaxB1 HIS 821 HB3 -0.66 -0.06 0.02 -0.04 3.20 2.46 2oaxB1 HIS 821 HD2 -0.54 -0.06 -0.06 -0.04 6.97 6.26 2oaxB1 HIS 821 HE1 -0.14 -0.04 -0.03 -0.04 7.75 7.50 2oaxB1 THR 822 H -0.20 0.26 -0.09 -0.55 8.28 7.70 2oaxB1 THR 822 HA -0.14 0.24 0.84 -0.75 4.39 4.58 2oaxB1 THR 822 HB -0.23 -0.02 0.15 -0.04 4.32 4.18 2oaxB1 THR 822 HG23 0.15 0.02 -0.25 -0.04 1.22 1.10 2oaxB1 ASN 823 H -0.26 0.18 -0.16 -0.55 8.53 7.75 2oaxB1 ASN 823 HA -0.22 0.29 0.41 -0.75 4.76 4.49 2oaxB1 ASN 823 HB2 -0.18 -0.05 -0.22 -0.04 2.88 2.39 2oaxB1 ASN 823 HB3 -0.15 0.07 0.08 -0.04 2.79 2.75 2oaxB1 ASN 823 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 2oaxB1 ASN 823 HD22 -0.09 -0.02 0.04 -0.04 7.74 7.63 2oaxB1 SER 824 H -0.13 0.49 -0.08 -0.55 8.46 8.20 2oaxB1 SER 824 HA -0.13 -0.01 0.03 -0.75 4.49 3.62 2oaxB1 SER 824 HB2 -0.08 0.25 -0.06 -0.04 3.95 4.02 2oaxB1 SER 824 HB3 -0.24 -0.08 -0.04 -0.04 3.93 3.53 2oaxB1 GLN 825 H -0.20 0.11 -0.19 -0.55 8.47 7.65 2oaxB1 GLN 825 HA -0.08 0.14 0.75 -0.75 4.36 4.42 2oaxB1 GLN 825 HB2 -0.31 0.15 0.01 -0.04 2.15 1.96 2oaxB1 GLN 825 HB3 -0.75 -0.06 0.11 -0.04 2.02 1.28 2oaxB1 GLN 825 HG2 -1.09 -0.10 -0.14 -0.04 2.40 1.03 2oaxB1 GLN 825 HG3 -0.23 -0.02 0.05 -0.04 2.39 2.15 2oaxB1 GLN 825 HE21 -0.11 -0.03 -0.01 -0.04 6.97 6.79 2oaxB1 GLN 825 HE22 -0.11 0.00 0.00 -0.04 7.69 7.54 2oaxB1 PHE 826 H -0.13 0.05 0.09 -0.55 8.34 7.81 2oaxB1 PHE 826 HA 0.07 0.23 0.82 -0.75 4.62 4.98 2oaxB1 PHE 826 HB2 0.06 -0.05 -0.14 -0.04 3.15 2.97 2oaxB1 PHE 826 HB3 0.07 0.16 -0.02 -0.04 3.06 3.22 2oaxB1 PHE 826 HD2 0.04 0.10 -0.11 -0.04 7.28 7.27 2oaxB1 PHE 826 HE2 0.02 0.00 -0.04 -0.04 7.38 7.31 2oaxB1 PHE 826 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 2oaxB1 LEU 827 H 0.22 0.41 0.18 -0.55 8.37 8.63 2oaxB1 LEU 827 HA -0.12 0.18 0.76 -0.75 4.35 4.42 2oaxB1 LEU 827 HB2 -0.00 -0.09 0.19 -0.04 1.64 1.70 2oaxB1 LEU 827 HB3 -0.70 0.04 -0.03 -0.04 1.64 0.91 2oaxB1 LEU 827 HG 0.06 0.01 -0.23 -0.04 1.64 1.45 2oaxB1 LEU 827 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 2oaxB1 LEU 827 HD23 -0.15 0.03 -0.15 -0.04 0.89 0.58 2oaxB1 TYR 828 H -0.04 0.26 -0.02 -0.55 8.29 7.94 2oaxB1 TYR 828 HA -0.08 0.06 0.60 -0.75 4.56 4.39 2oaxB1 TYR 828 HB2 -0.10 -0.02 -0.10 -0.04 3.06 2.80 2oaxB1 TYR 828 HB3 -0.20 0.02 -0.20 -0.04 2.98 2.56 2oaxB1 TYR 828 HD2 -0.15 -0.01 -0.18 -0.04 7.15 6.77 2oaxB1 TYR 828 HE2 -0.18 0.01 -0.12 -0.04 6.85 6.51 2oaxB1 PHE 829 H -0.15 0.32 0.16 -0.55 8.34 8.12 2oaxB1 PHE 829 HA -0.15 0.04 0.41 -0.75 4.62 4.17 2oaxB1 PHE 829 HB2 -0.29 0.17 0.14 -0.04 3.15 3.13 2oaxB1 PHE 829 HB3 -0.22 -0.03 -0.02 -0.04 3.06 2.75 2oaxB1 PHE 829 HD2 -0.44 0.03 -0.02 -0.04 7.28 6.81 2oaxB1 PHE 829 HE2 -0.86 -0.02 -0.05 -0.04 7.38 6.41 2oaxB1 PHE 829 HZ -0.38 -0.01 -0.06 -0.04 7.32 6.83 2oaxB1 ALA 830 H -0.37 0.43 -0.03 -0.55 8.40 7.88 2oaxB1 ALA 830 HA -0.25 0.21 0.39 -0.75 4.34 3.93 2oaxB1 ALA 830 HB3 -0.16 0.04 -0.00 -0.04 1.41 1.24 2oaxB1 PRO 831 HA -0.31 0.13 0.40 -0.51 4.44 4.14 2oaxB1 PRO 831 HB2 -0.72 -0.06 0.07 -0.04 2.28 1.52 2oaxB1 PRO 831 HB3 -0.13 0.08 0.05 -0.04 2.02 1.99 2oaxB1 PRO 831 HG2 -0.14 0.03 0.02 -0.04 2.03 1.90 2oaxB1 PRO 831 HG3 0.05 0.10 0.04 -0.04 2.03 2.17 2oaxB1 PRO 831 HD2 -0.35 0.18 0.19 -0.04 3.68 3.66 2oaxB1 PRO 831 HD3 -0.14 0.20 0.15 -0.04 3.65 3.83 2oaxB1 ASP 832 H -0.46 0.04 -0.16 -0.55 8.40 7.27 2oaxB1 ASP 832 HA -0.10 0.25 0.64 -0.75 4.63 4.66 2oaxB1 ASP 832 HB2 0.11 0.08 0.18 -0.04 2.71 3.04 2oaxB1 ASP 832 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 2oaxB1 LEU 833 H -0.29 0.53 -0.73 -0.55 8.37 7.33 2oaxB1 LEU 833 HA -0.29 0.11 0.52 -0.75 4.35 3.93 2oaxB1 LEU 833 HB2 -0.12 0.00 -0.30 -0.04 1.64 1.18 2oaxB1 LEU 833 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.41 2oaxB1 LEU 833 HG -0.02 -0.03 -0.21 -0.04 1.64 1.34 2oaxB1 LEU 833 HD13 -0.27 0.01 -0.05 -0.04 0.93 0.57 2oaxB1 LEU 833 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 2oaxB1 VAL 834 H -0.14 0.22 0.03 -0.55 8.24 7.81 2oaxB1 VAL 834 HA -0.03 0.17 0.98 -0.75 4.13 4.49 2oaxB1 VAL 834 HB -0.06 -0.03 0.06 -0.04 2.12 2.06 2oaxB1 VAL 834 HG13 0.17 -0.01 -0.29 -0.04 0.97 0.80 2oaxB1 VAL 834 HG23 -0.14 0.02 -0.12 -0.04 0.95 0.67 2oaxB1 PHE 835 H 0.25 0.81 0.30 -0.55 8.34 9.15 2oaxB1 PHE 835 HA -0.06 0.01 0.73 -0.75 4.62 4.55 2oaxB1 PHE 835 HB2 0.16 0.09 0.23 -0.04 3.15 3.59 2oaxB1 PHE 835 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 2oaxB1 PHE 835 HD2 0.06 -0.04 -0.26 -0.04 7.28 7.00 2oaxB1 PHE 835 HE2 -0.10 0.02 -0.13 -0.04 7.38 7.12 2oaxB1 PHE 835 HZ -0.17 0.03 -0.12 -0.04 7.32 7.02 2oaxB1 ASN 836 H -0.20 0.06 0.22 -0.55 8.53 8.06 2oaxB1 ASN 836 HA -0.37 0.25 0.58 -0.75 4.76 4.47 2oaxB1 ASN 836 HB2 -0.32 0.17 0.12 -0.04 2.88 2.82 2oaxB1 ASN 836 HB3 -0.18 -0.26 0.13 -0.04 2.79 2.44 2oaxB1 ASN 836 HD21 -0.09 0.10 0.07 -0.04 7.03 7.08 2oaxB1 ASN 836 HD22 -0.12 -0.01 0.08 -0.04 7.74 7.64 2oaxB1 GLU 837 H -0.01 0.23 0.17 -0.55 8.60 8.45 2oaxB1 GLU 837 HA 0.10 0.15 0.49 -0.75 4.29 4.28 2oaxB1 GLU 837 HB2 0.08 -0.02 0.16 -0.04 2.09 2.27 2oaxB1 GLU 837 HB3 0.21 0.04 0.02 -0.04 1.99 2.22 2oaxB1 GLU 837 HG2 0.10 0.04 0.05 -0.04 2.34 2.48 2oaxB1 GLU 837 HG3 0.10 0.06 0.06 -0.04 2.34 2.52 2oaxB1 GLU 838 H -0.02 0.10 -0.04 -0.55 8.60 8.10 2oaxB1 GLU 838 HA 0.09 0.15 0.48 -0.75 4.29 4.25 2oaxB1 GLU 838 HB2 -0.04 0.08 0.06 -0.04 2.09 2.15 2oaxB1 GLU 838 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 2oaxB1 GLU 838 HG2 -0.10 -0.13 0.08 -0.04 2.34 2.15 2oaxB1 GLU 838 HG3 -0.11 0.06 -0.15 -0.04 2.34 2.09 2oaxB1 LYS 839 H -0.19 0.02 -0.24 -0.55 8.42 7.45 2oaxB1 LYS 839 HA -0.34 0.11 0.35 -0.75 4.32 3.69 2oaxB1 LYS 839 HB2 -0.52 -0.18 0.17 -0.04 1.87 1.30 2oaxB1 LYS 839 HB3 -1.71 0.09 -0.05 -0.04 1.79 0.09 2oaxB1 LYS 839 HG2 -0.25 -0.04 0.05 -0.04 1.46 1.19 2oaxB1 LYS 839 HG3 -0.28 0.12 0.11 -0.04 1.46 1.37 2oaxB1 LYS 839 HD2 -0.29 0.04 -0.05 -0.04 1.69 1.35 2oaxB1 LYS 839 HD3 -0.33 0.00 0.00 -0.04 1.68 1.31 2oaxB1 LYS 839 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 2oaxB1 LYS 839 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2oaxB1 MET 840 H -0.18 0.35 -0.46 -0.55 8.47 7.63 2oaxB1 MET 840 HA -0.02 0.06 0.28 -0.75 4.52 4.08 2oaxB1 MET 840 HB2 0.01 0.21 0.12 -0.04 2.15 2.45 2oaxB1 MET 840 HB3 -0.21 -0.13 -0.07 -0.04 2.03 1.57 2oaxB1 MET 840 HG2 0.13 -0.05 -0.07 -0.04 2.63 2.60 2oaxB1 MET 840 HG3 0.08 0.13 -0.07 -0.04 2.56 2.65 2oaxB1 MET 840 HE3 0.05 0.01 -0.22 -0.04 2.10 1.89 2oaxB1 HIS 841 H 0.14 0.30 -0.32 -0.55 8.41 7.99 2oaxB1 HIS 841 HA 0.12 -0.02 0.50 -0.75 4.63 4.46 2oaxB1 HIS 841 HB2 -0.02 0.08 0.24 -0.04 3.26 3.52 2oaxB1 HIS 841 HB3 -0.04 0.00 0.01 -0.04 3.20 3.13 2oaxB1 HIS 841 HD2 0.03 0.15 -0.05 -0.04 6.97 7.05 2oaxB1 HIS 841 HE1 -0.57 0.01 -0.00 -0.04 7.75 7.15 2oaxB1 GLN 842 H 0.01 0.70 0.06 -0.55 8.47 8.69 2oaxB1 GLN 842 HA 0.03 0.03 0.42 -0.75 4.36 4.09 2oaxB1 GLN 842 HB2 -0.09 0.00 0.02 -0.04 2.15 2.05 2oaxB1 GLN 842 HB3 -0.02 0.12 0.12 -0.04 2.02 2.20 2oaxB1 GLN 842 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 2oaxB1 GLN 842 HG3 -0.03 0.32 0.06 -0.04 2.39 2.70 2oaxB1 GLN 842 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 2oaxB1 GLN 842 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2oaxB1 SER 843 H -0.02 0.30 -0.58 -0.55 8.46 7.61 2oaxB1 SER 843 HA 0.07 0.11 0.63 -0.75 4.49 4.54 2oaxB1 SER 843 HB2 0.14 -0.01 0.06 -0.04 3.95 4.10 2oaxB1 SER 843 HB3 0.07 0.00 -0.01 -0.04 3.93 3.95 2oaxB1 ALA 844 H 0.08 0.43 -0.39 -0.55 8.40 7.97 2oaxB1 ALA 844 HA 0.12 0.02 0.34 -0.75 4.34 4.07 2oaxB1 ALA 844 HB3 0.17 0.05 0.02 -0.04 1.41 1.61 2oaxB1 MET 845 H 0.06 0.19 -0.38 -0.55 8.47 7.79 2oaxB1 MET 845 HA -0.11 0.25 0.94 -0.75 4.52 4.84 2oaxB1 MET 845 HB2 -0.23 0.20 -0.17 -0.04 2.15 1.91 2oaxB1 MET 845 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.91 2oaxB1 MET 845 HG2 -0.18 -0.21 0.10 -0.04 2.63 2.31 2oaxB1 MET 845 HG3 -0.61 0.04 0.09 -0.04 2.56 2.04 2oaxB1 MET 845 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.97 2oaxB1 TYR 846 H 0.10 0.12 -0.05 -0.55 8.29 7.92 2oaxB1 TYR 846 HA -0.12 -0.00 0.39 -0.75 4.56 4.07 2oaxB1 TYR 846 HB2 -0.30 0.07 -0.01 -0.04 3.06 2.78 2oaxB1 TYR 846 HB3 -0.15 0.06 -0.06 -0.04 2.98 2.79 2oaxB1 TYR 846 HD2 -0.42 -0.00 -0.12 -0.04 7.15 6.57 2oaxB1 TYR 846 HE2 -0.12 0.06 0.03 -0.04 6.85 6.78 2oaxB1 GLU 847 H -0.28 0.15 0.07 -0.55 8.60 7.99 2oaxB1 GLU 847 HA 0.02 0.06 0.37 -0.75 4.29 3.98 2oaxB1 GLU 847 HB2 0.05 0.37 0.36 -0.04 2.09 2.83 2oaxB1 GLU 847 HB3 0.04 0.02 0.03 -0.04 1.99 2.05 2oaxB1 GLU 847 HG2 0.19 -0.15 -0.40 -0.04 2.34 1.95 2oaxB1 GLU 847 HG3 0.09 0.07 -0.13 -0.04 2.34 2.33 2oaxB1 LEU 848 H -0.05 0.90 -0.47 -0.55 8.37 8.19 2oaxB1 LEU 848 HA -0.06 0.06 0.39 -0.75 4.35 3.98 2oaxB1 LEU 848 HB2 -0.15 0.10 0.09 -0.04 1.64 1.64 2oaxB1 LEU 848 HB3 -0.20 0.08 0.02 -0.04 1.64 1.51 2oaxB1 LEU 848 HG -0.13 -0.06 -0.01 -0.04 1.64 1.40 2oaxB1 LEU 848 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2oaxB1 LEU 848 HD23 -0.43 0.02 0.03 -0.04 0.89 0.47 2oaxB1 CYS 849 H -0.14 0.44 -0.11 -0.55 8.50 8.15 2oaxB1 CYS 849 HA -0.06 0.10 0.43 -0.75 4.58 4.30 2oaxB1 CYS 849 HB2 -0.23 -0.10 0.02 -0.04 2.97 2.62 2oaxB1 CYS 849 HB3 -0.05 -0.01 -0.08 -0.04 2.97 2.79 2oaxB1 GLN 850 H -0.22 0.00 -0.47 -0.55 8.47 7.23 2oaxB1 GLN 850 HA -0.13 0.06 0.34 -0.75 4.36 3.88 2oaxB1 GLN 850 HB2 -0.12 0.10 0.10 -0.04 2.15 2.18 2oaxB1 GLN 850 HB3 -0.06 0.07 -0.03 -0.04 2.02 1.95 2oaxB1 GLN 850 HG2 -0.56 -0.11 0.00 -0.04 2.40 1.69 2oaxB1 GLN 850 HG3 -0.14 -0.00 0.04 -0.04 2.39 2.25 2oaxB1 GLN 850 HE21 -0.25 0.07 -0.02 -0.04 6.97 6.72 2oaxB1 GLN 850 HE22 -0.33 -0.06 -0.02 -0.04 7.69 7.23 2oaxB1 GLY 851 H -0.07 0.31 -0.56 -0.55 8.43 7.57 2oaxB1 GLY 851 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 2oaxB1 GLY 851 HA3 -0.05 0.12 0.30 -0.51 4.01 3.87 2oaxB1 MET 852 H -0.07 0.30 -0.07 -0.55 8.47 8.08 2oaxB1 MET 852 HA -0.12 0.09 0.55 -0.75 4.52 4.29 2oaxB1 MET 852 HB2 -0.11 0.05 0.06 -0.04 2.15 2.11 2oaxB1 MET 852 HB3 -0.13 0.00 0.04 -0.04 2.03 1.89 2oaxB1 MET 852 HG2 -0.08 0.05 0.04 -0.04 2.63 2.60 2oaxB1 MET 852 HG3 -0.08 0.02 0.02 -0.04 2.56 2.47 2oaxB1 MET 852 HE3 -0.02 -0.02 -0.17 -0.04 2.10 1.84 2oaxB1 HIS 853 H -0.01 0.48 -0.22 -0.55 8.41 8.11 2oaxB1 HIS 853 HA -0.14 0.03 0.30 -0.75 4.63 4.06 2oaxB1 HIS 853 HB2 -0.11 -0.02 -0.04 -0.04 3.26 3.05 2oaxB1 HIS 853 HB3 -0.12 -0.02 0.08 -0.04 3.20 3.09 2oaxB1 HIS 853 HD2 -0.03 -0.04 -0.33 -0.04 6.97 6.52 2oaxB1 HIS 853 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 2oaxB1 GLN 854 H -0.03 0.43 -0.53 -0.55 8.47 7.79 2oaxB1 GLN 854 HA -0.12 0.06 0.56 -0.75 4.36 4.10 2oaxB1 GLN 854 HB2 -0.04 0.24 0.13 -0.04 2.15 2.44 2oaxB1 GLN 854 HB3 -0.05 -0.07 0.02 -0.04 2.02 1.88 2oaxB1 GLN 854 HG2 0.08 0.08 0.03 -0.04 2.40 2.55 2oaxB1 GLN 854 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.31 2oaxB1 GLN 854 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.98 2oaxB1 GLN 854 HE22 0.12 -0.03 -0.04 -0.04 7.69 7.70 2oaxB1 ILE 855 H -0.20 0.24 -0.22 -0.55 8.25 7.52 2oaxB1 ILE 855 HA -0.25 0.05 0.51 -0.75 4.18 3.74 2oaxB1 ILE 855 HB -0.32 0.10 0.21 -0.04 1.89 1.84 2oaxB1 ILE 855 HG12 -0.12 0.21 0.13 -0.04 1.49 1.67 2oaxB1 ILE 855 HG13 -0.08 -0.04 0.00 -0.04 1.21 1.05 2oaxB1 ILE 855 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 2oaxB1 ILE 855 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.75 2oaxB1 SER 856 H -0.40 0.62 -0.09 -0.55 8.46 8.04 2oaxB1 SER 856 HA -0.70 -0.00 0.29 -0.75 4.49 3.33 2oaxB1 SER 856 HB2 -0.38 0.24 0.07 -0.04 3.95 3.84 2oaxB1 SER 856 HB3 -0.22 -0.06 -0.04 -0.04 3.93 3.56 2oaxB1 LEU 857 H -0.35 0.33 -0.33 -0.55 8.37 7.47 2oaxB1 LEU 857 HA -0.17 0.09 0.46 -0.75 4.35 3.98 2oaxB1 LEU 857 HB2 -0.16 0.11 0.15 -0.04 1.64 1.70 2oaxB1 LEU 857 HB3 -0.11 -0.06 0.04 -0.04 1.64 1.46 2oaxB1 LEU 857 HG -0.51 0.31 0.17 -0.04 1.64 1.57 2oaxB1 LEU 857 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.87 2oaxB1 LEU 857 HD23 -0.15 -0.00 0.08 -0.04 0.89 0.78 2oaxB1 GLN 858 H -0.21 0.44 -0.27 -0.55 8.47 7.88 2oaxB1 GLN 858 HA -0.05 -0.02 0.37 -0.75 4.36 3.90 2oaxB1 GLN 858 HB2 -0.16 0.27 0.19 -0.04 2.15 2.40 2oaxB1 GLN 858 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.91 2oaxB1 GLN 858 HG2 -0.04 -0.07 0.06 -0.04 2.40 2.30 2oaxB1 GLN 858 HG3 -0.10 0.22 0.14 -0.04 2.39 2.61 2oaxB1 GLN 858 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2oaxB1 GLN 858 HE22 -0.07 0.03 0.01 -0.04 7.69 7.62 2oaxB1 PHE 859 H -0.24 0.43 -0.32 -0.55 8.34 7.66 2oaxB1 PHE 859 HA -0.31 -0.05 0.37 -0.75 4.62 3.87 2oaxB1 PHE 859 HB2 -0.66 0.34 0.14 -0.04 3.15 2.94 2oaxB1 PHE 859 HB3 -1.43 -0.06 -0.01 -0.04 3.06 1.52 2oaxB1 PHE 859 HD2 -0.21 -0.01 -0.15 -0.04 7.28 6.86 2oaxB1 PHE 859 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 2oaxB1 PHE 859 HZ -0.71 0.00 -0.07 -0.04 7.32 6.51 2oaxB1 VAL 860 H -0.16 0.44 -0.28 -0.55 8.24 7.69 2oaxB1 VAL 860 HA 0.15 0.03 0.50 -0.75 4.13 4.06 2oaxB1 VAL 860 HB -0.01 0.04 0.12 -0.04 2.12 2.23 2oaxB1 VAL 860 HG13 0.08 -0.01 0.03 -0.04 0.97 1.02 2oaxB1 VAL 860 HG23 0.07 0.07 0.04 -0.04 0.95 1.09 2oaxB1 ARG 861 H -0.04 0.52 0.04 -0.55 8.46 8.43 2oaxB1 ARG 861 HA 0.00 0.06 0.48 -0.75 4.34 4.12 2oaxB1 ARG 861 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 2oaxB1 ARG 861 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 2oaxB1 ARG 861 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 2oaxB1 ARG 861 HG3 -0.03 0.09 0.03 -0.04 1.67 1.72 2oaxB1 ARG 861 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2oaxB1 ARG 861 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2oaxB1 LEU 862 H -0.01 0.46 -0.33 -0.55 8.37 7.94 2oaxB1 LEU 862 HA 0.02 0.12 0.74 -0.75 4.35 4.47 2oaxB1 LEU 862 HB2 0.03 0.20 0.04 -0.04 1.64 1.87 2oaxB1 LEU 862 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.48 2oaxB1 LEU 862 HG 0.03 -0.02 -0.09 -0.04 1.64 1.52 2oaxB1 LEU 862 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.81 2oaxB1 LEU 862 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 2oaxB1 GLN 863 H 0.01 0.23 -0.43 -0.55 8.47 7.73 2oaxB1 GLN 863 HA 0.11 0.06 0.36 -0.75 4.36 4.13 2oaxB1 GLN 863 HB2 0.04 0.05 -0.51 -0.04 2.15 1.69 2oaxB1 GLN 863 HB3 0.06 -0.09 0.22 -0.04 2.02 2.16 2oaxB1 GLN 863 HG2 0.04 0.03 -0.07 -0.04 2.40 2.36 2oaxB1 GLN 863 HG3 0.04 -0.09 0.01 -0.04 2.39 2.30 2oaxB1 GLN 863 HE21 0.14 -0.14 0.16 -0.04 6.97 7.08 2oaxB1 GLN 863 HE22 0.06 0.48 0.21 -0.04 7.69 8.41 2oaxB1 LEU 864 H -0.10 0.36 -0.01 -0.55 8.37 8.07 2oaxB1 LEU 864 HA 0.02 0.01 0.39 -0.75 4.35 4.01 2oaxB1 LEU 864 HB2 -0.26 0.02 0.10 -0.04 1.64 1.45 2oaxB1 LEU 864 HB3 -0.19 -0.03 -0.03 -0.04 1.64 1.34 2oaxB1 LEU 864 HG -0.05 -0.06 -0.03 -0.04 1.64 1.47 2oaxB1 LEU 864 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.81 2oaxB1 LEU 864 HD23 -0.78 -0.01 -0.10 -0.04 0.89 -0.04 2oaxB1 THR 865 H 0.09 0.05 0.21 -0.55 8.28 8.09 2oaxB1 THR 865 HA 0.25 0.30 0.81 -0.75 4.39 5.00 2oaxB1 THR 865 HB 0.15 -0.05 0.18 -0.04 4.32 4.55 2oaxB1 THR 865 HG23 0.09 0.07 0.05 -0.04 1.22 1.39 2oaxB1 PHE 866 H 0.40 0.25 0.18 -0.55 8.34 8.62 2oaxB1 PHE 866 HA -0.27 0.13 0.44 -0.75 4.62 4.15 2oaxB1 PHE 866 HB2 0.33 0.08 0.13 -0.04 3.15 3.65 2oaxB1 PHE 866 HB3 0.11 -0.00 0.09 -0.04 3.06 3.21 2oaxB1 PHE 866 HD2 -0.33 -0.03 0.02 -0.04 7.28 6.90 2oaxB1 PHE 866 HE2 -0.03 0.05 -0.01 -0.04 7.38 7.35 2oaxB1 PHE 866 HZ 0.04 0.15 0.02 -0.04 7.32 7.49 2oaxB1 GLU 867 H 0.10 0.11 -0.14 -0.55 8.60 8.12 2oaxB1 GLU 867 HA -0.20 0.15 0.49 -0.75 4.29 3.98 2oaxB1 GLU 867 HB2 -0.03 0.07 0.06 -0.04 2.09 2.14 2oaxB1 GLU 867 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2oaxB1 GLU 867 HG2 0.05 -0.20 -0.01 -0.04 2.34 2.14 2oaxB1 GLU 867 HG3 0.02 0.08 -0.21 -0.04 2.34 2.19 2oaxB1 GLU 868 H 0.03 0.11 -0.40 -0.55 8.60 7.79 2oaxB1 GLU 868 HA -0.01 0.15 0.62 -0.75 4.29 4.29 2oaxB1 GLU 868 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 2oaxB1 GLU 868 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2oaxB1 GLU 868 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 2oaxB1 GLU 868 HG3 0.04 -0.08 -0.06 -0.04 2.34 2.20 2oaxB1 TYR 869 H -0.03 0.41 -0.09 -0.55 8.29 8.03 2oaxB1 TYR 869 HA -0.17 0.05 0.33 -0.75 4.56 4.01 2oaxB1 TYR 869 HB2 -0.68 0.03 0.01 -0.04 3.06 2.38 2oaxB1 TYR 869 HB3 -0.83 0.03 0.15 -0.04 2.98 2.29 2oaxB1 TYR 869 HD2 -0.75 0.01 -0.05 -0.04 7.15 6.32 2oaxB1 TYR 869 HE2 -0.45 0.05 -0.15 -0.04 6.85 6.26 2oaxB1 THR 870 H -0.35 0.42 -0.26 -0.55 8.28 7.55 2oaxB1 THR 870 HA -0.59 0.07 0.34 -0.75 4.39 3.45 2oaxB1 THR 870 HB -0.66 0.14 0.09 -0.04 4.32 3.85 2oaxB1 THR 870 HG23 -0.22 -0.02 -0.05 -0.04 1.22 0.89 2oaxB1 ILE 871 H -0.13 0.27 -0.41 -0.55 8.25 7.43 2oaxB1 ILE 871 HA 0.01 0.08 0.55 -0.75 4.18 4.06 2oaxB1 ILE 871 HB -0.01 0.05 0.12 -0.04 1.89 2.01 2oaxB1 ILE 871 HG12 -0.03 0.14 0.08 -0.04 1.49 1.65 2oaxB1 ILE 871 HG13 0.02 0.03 -0.02 -0.04 1.21 1.21 2oaxB1 ILE 871 HG23 0.12 -0.03 -0.13 -0.04 0.93 0.85 2oaxB1 ILE 871 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.91 2oaxB1 MET 872 H -0.07 0.54 -0.11 -0.55 8.47 8.28 2oaxB1 MET 872 HA -0.10 -0.02 0.34 -0.75 4.52 3.99 2oaxB1 MET 872 HB2 0.11 0.14 0.13 -0.04 2.15 2.50 2oaxB1 MET 872 HB3 -0.10 -0.04 -0.05 -0.04 2.03 1.80 2oaxB1 MET 872 HG2 -0.09 -0.07 -0.03 -0.04 2.63 2.41 2oaxB1 MET 872 HG3 -0.05 -0.02 0.05 -0.04 2.56 2.51 2oaxB1 MET 872 HE3 0.15 -0.00 -0.06 -0.04 2.10 2.15 2oaxB1 LYS 873 H -0.21 0.45 -0.37 -0.55 8.42 7.73 2oaxB1 LYS 873 HA -0.24 0.02 0.37 -0.75 4.32 3.72 2oaxB1 LYS 873 HB2 -0.53 0.08 0.03 -0.04 1.87 1.41 2oaxB1 LYS 873 HB3 -0.31 0.09 0.04 -0.04 1.79 1.57 2oaxB1 LYS 873 HG2 -0.48 0.01 -0.17 -0.04 1.46 0.78 2oaxB1 LYS 873 HG3 -0.20 -0.06 0.00 -0.04 1.46 1.16 2oaxB1 LYS 873 HD2 -0.45 -0.02 -0.06 -0.04 1.69 1.12 2oaxB1 LYS 873 HD3 -0.30 -0.02 -0.07 -0.04 1.68 1.25 2oaxB1 LYS 873 HE2 -0.51 -0.00 -0.06 -0.04 2.99 2.37 2oaxB1 LYS 873 HE3 -0.86 0.00 -0.08 -0.04 2.99 2.01 2oaxB1 VAL 874 H -0.12 0.35 -0.26 -0.55 8.24 7.66 2oaxB1 VAL 874 HA -0.03 0.03 0.35 -0.75 4.13 3.72 2oaxB1 VAL 874 HB -0.51 0.13 0.13 -0.04 2.12 1.84 2oaxB1 VAL 874 HG13 -1.10 -0.02 -0.08 -0.04 0.97 -0.27 2oaxB1 VAL 874 HG23 -0.18 0.06 0.08 -0.04 0.95 0.87 2oaxB1 LEU 875 H -0.13 0.42 -0.24 -0.55 8.37 7.87 2oaxB1 LEU 875 HA -0.05 0.02 0.31 -0.75 4.35 3.88 2oaxB1 LEU 875 HB2 -0.05 0.12 0.08 -0.04 1.64 1.74 2oaxB1 LEU 875 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.63 2oaxB1 LEU 875 HG 0.03 0.10 -0.08 -0.04 1.64 1.64 2oaxB1 LEU 875 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 2oaxB1 LEU 875 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.88 2oaxB1 LEU 876 H -0.18 0.49 -0.29 -0.55 8.37 7.84 2oaxB1 LEU 876 HA -0.16 0.03 0.43 -0.75 4.35 3.90 2oaxB1 LEU 876 HB2 -0.24 0.19 0.08 -0.04 1.64 1.62 2oaxB1 LEU 876 HB3 -0.21 -0.11 -0.05 -0.04 1.64 1.23 2oaxB1 LEU 876 HG -0.44 0.08 0.02 -0.04 1.64 1.25 2oaxB1 LEU 876 HD13 -1.02 -0.01 -0.07 -0.04 0.93 -0.20 2oaxB1 LEU 876 HD23 -0.33 -0.02 0.03 -0.04 0.89 0.53 2oaxB1 LEU 877 H -0.06 0.42 -0.31 -0.55 8.37 7.88 2oaxB1 LEU 877 HA 0.03 0.00 0.40 -0.75 4.35 4.02 2oaxB1 LEU 877 HB2 0.08 -0.05 0.06 -0.04 1.64 1.68 2oaxB1 LEU 877 HB3 -0.11 0.26 0.14 -0.04 1.64 1.89 2oaxB1 LEU 877 HG -0.18 -0.01 -0.17 -0.04 1.64 1.24 2oaxB1 LEU 877 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 2oaxB1 LEU 877 HD23 -1.19 -0.02 -0.04 -0.04 0.89 -0.40 2oaxB1 LEU 878 H -0.00 0.31 -0.78 -0.55 8.37 7.35 2oaxB1 LEU 878 HA 0.29 0.13 0.82 -0.75 4.35 4.84 2oaxB1 LEU 878 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 2oaxB1 LEU 878 HB3 0.08 -0.09 0.15 -0.04 1.64 1.74 2oaxB1 LEU 878 HG -0.03 0.18 -0.18 -0.04 1.64 1.58 2oaxB1 LEU 878 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.66 2oaxB1 LEU 878 HD23 0.40 0.01 -0.13 -0.04 0.89 1.13 2oaxB1 SER 879 H 0.03 0.36 -0.23 -0.55 8.46 8.08 2oaxB1 SER 879 HA 0.04 0.19 1.03 -0.75 4.49 5.00 2oaxB1 SER 879 HB2 -0.09 0.03 0.16 -0.04 3.95 4.01 2oaxB1 SER 879 HB3 -0.04 -0.05 0.21 -0.04 3.93 4.01 2oaxB1 THR 880 H 0.08 0.21 -0.30 -0.55 8.28 7.72 2oaxB1 THR 880 HA 0.08 0.29 0.74 -0.75 4.39 4.75 2oaxB1 THR 880 HB 0.15 -0.01 -0.06 -0.04 4.32 4.36 2oaxB1 THR 880 HG23 0.29 0.01 -0.26 -0.04 1.22 1.22 2oaxB1 ILE 881 H -0.03 0.45 0.09 -0.55 8.25 8.21 2oaxB1 ILE 881 HA -0.36 0.23 0.92 -0.75 4.18 4.21 2oaxB1 ILE 881 HB -0.38 -0.07 0.06 -0.04 1.89 1.47 2oaxB1 ILE 881 HG12 -0.06 0.08 -0.05 -0.04 1.49 1.41 2oaxB1 ILE 881 HG13 -0.11 0.05 -0.43 -0.04 1.21 0.68 2oaxB1 ILE 881 HG23 -0.43 -0.00 -0.20 -0.04 0.93 0.25 2oaxB1 ILE 881 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 2oaxB1 PRO 882 HA -0.09 0.22 0.57 -0.51 4.44 4.64 2oaxB1 PRO 882 HB2 -0.14 -0.06 -0.02 -0.04 2.28 2.02 2oaxB1 PRO 882 HB3 -0.10 0.09 0.07 -0.04 2.02 2.04 2oaxB1 PRO 882 HG2 -0.27 -0.00 -0.04 -0.04 2.03 1.68 2oaxB1 PRO 882 HG3 -0.70 0.12 0.01 -0.04 2.03 1.42 2oaxB1 PRO 882 HD2 -0.31 -0.04 0.07 -0.04 3.68 3.35 2oaxB1 PRO 882 HD3 -0.49 0.19 0.16 -0.04 3.65 3.47 2oaxB1 LYS 883 H 0.04 0.72 0.42 -0.55 8.42 9.05 2oaxB1 LYS 883 HA -0.01 0.05 0.38 -0.75 4.32 3.99 2oaxB1 LYS 883 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 2oaxB1 LYS 883 HB3 0.04 0.10 0.17 -0.04 1.79 2.06 2oaxB1 LYS 883 HG2 0.03 -0.06 0.10 -0.04 1.46 1.49 2oaxB1 LYS 883 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.10 2oaxB1 LYS 883 HD2 0.03 0.38 0.29 -0.04 1.69 2.35 2oaxB1 LYS 883 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 2oaxB1 LYS 883 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2oaxB1 LYS 883 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 2oaxB1 ASP 884 H -0.02 -0.02 -0.55 -0.55 8.40 7.26 2oaxB1 ASP 884 HA -0.01 0.10 0.54 -0.75 4.63 4.50 2oaxB1 ASP 884 HB2 -0.02 0.08 -0.06 -0.04 2.71 2.66 2oaxB1 ASP 884 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.72 2oaxB1 GLY 885 H -0.07 0.58 -0.31 -0.55 8.43 8.09 2oaxB1 GLY 885 HA2 -0.09 -0.03 0.34 -0.51 4.01 3.72 2oaxB1 GLY 885 HA3 -0.05 0.13 0.61 -0.51 4.01 4.19 2oaxB1 LEU 886 H -0.13 0.05 0.11 -0.55 8.37 7.86 2oaxB1 LEU 886 HA -0.13 0.18 0.54 -0.75 4.35 4.18 2oaxB1 LEU 886 HB2 -0.15 -0.07 -0.09 -0.04 1.64 1.28 2oaxB1 LEU 886 HB3 -0.15 -0.10 0.06 -0.04 1.64 1.41 2oaxB1 LEU 886 HG -0.34 0.01 0.02 -0.04 1.64 1.29 2oaxB1 LEU 886 HD13 -0.72 0.02 -0.03 -0.04 0.93 0.16 2oaxB1 LEU 886 HD23 -0.27 0.03 0.03 -0.04 0.89 0.64 2oaxB1 LYS 887 H -0.08 0.14 0.11 -0.55 8.42 8.04 2oaxB1 LYS 887 HA -0.04 0.18 0.42 -0.75 4.32 4.14 2oaxB1 LYS 887 HB2 -0.05 -0.08 0.09 -0.04 1.87 1.78 2oaxB1 LYS 887 HB3 -0.03 0.03 0.12 -0.04 1.79 1.86 2oaxB1 LYS 887 HG2 -0.03 0.09 0.04 -0.04 1.46 1.51 2oaxB1 LYS 887 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 2oaxB1 LYS 887 HD2 -0.04 -0.12 0.02 -0.04 1.69 1.51 2oaxB1 LYS 887 HD3 -0.03 0.02 0.03 -0.04 1.68 1.67 2oaxB1 LYS 887 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2oaxB1 LYS 887 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 2oaxB1 SER 888 H -0.05 0.00 -0.57 -0.55 8.46 7.29 2oaxB1 SER 888 HA -0.01 0.19 0.63 -0.75 4.49 4.55 2oaxB1 SER 888 HB2 -0.02 0.16 -0.05 -0.04 3.95 4.00 2oaxB1 SER 888 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.95 2oaxB1 GLN 889 H -0.01 0.37 -0.03 -0.55 8.47 8.26 2oaxB1 GLN 889 HA 0.05 0.06 0.37 -0.75 4.36 4.10 2oaxB1 GLN 889 HB2 -0.00 0.11 0.14 -0.04 2.15 2.35 2oaxB1 GLN 889 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 2oaxB1 GLN 889 HG2 0.03 0.09 0.01 -0.04 2.40 2.49 2oaxB1 GLN 889 HG3 0.10 -0.01 -0.02 -0.04 2.39 2.42 2oaxB1 GLN 889 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.96 2oaxB1 GLN 889 HE22 0.12 0.04 -0.01 -0.04 7.69 7.80 2oaxB1 ALA 890 H 0.03 0.10 -0.25 -0.55 8.40 7.73 2oaxB1 ALA 890 HA 0.04 0.11 0.41 -0.75 4.34 4.15 2oaxB1 ALA 890 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 2oaxB1 ALA 891 H 0.03 0.14 -0.07 -0.55 8.40 7.96 2oaxB1 ALA 891 HA 0.02 0.04 0.40 -0.75 4.34 4.04 2oaxB1 ALA 891 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2oaxB1 PHE 892 H 0.18 0.22 -0.64 -0.55 8.34 7.54 2oaxB1 PHE 892 HA 0.01 0.08 0.55 -0.75 4.62 4.50 2oaxB1 PHE 892 HB2 -0.02 -0.05 0.02 -0.04 3.15 3.06 2oaxB1 PHE 892 HB3 -0.02 0.11 0.11 -0.04 3.06 3.22 2oaxB1 PHE 892 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.18 2oaxB1 PHE 892 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2oaxB1 PHE 892 HZ -0.02 0.38 0.01 -0.04 7.32 7.66 2oaxB1 GLU 893 H 0.08 0.44 0.04 -0.55 8.60 8.62 2oaxB1 GLU 893 HA -0.18 0.09 0.53 -0.75 4.29 3.97 2oaxB1 GLU 893 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 2oaxB1 GLU 893 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2oaxB1 GLU 893 HG2 0.13 0.32 0.12 -0.04 2.34 2.87 2oaxB1 GLU 893 HG3 0.06 -0.06 0.01 -0.04 2.34 2.30 2oaxB1 GLU 894 H -0.02 0.45 -0.04 -0.55 8.60 8.44 2oaxB1 GLU 894 HA -0.03 0.04 0.35 -0.75 4.29 3.89 2oaxB1 GLU 894 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2oaxB1 GLU 894 HB3 -0.02 0.03 0.02 -0.04 1.99 1.97 2oaxB1 GLU 894 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 2oaxB1 GLU 894 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2oaxB1 MET 895 H -0.03 0.45 -0.11 -0.55 8.47 8.23 2oaxB1 MET 895 HA 0.01 -0.03 0.34 -0.75 4.52 4.08 2oaxB1 MET 895 HB2 0.02 0.32 0.22 -0.04 2.15 2.67 2oaxB1 MET 895 HB3 0.01 0.07 0.03 -0.04 2.03 2.10 2oaxB1 MET 895 HG2 0.10 -0.07 0.04 -0.04 2.63 2.66 2oaxB1 MET 895 HG3 0.08 0.04 -0.15 -0.04 2.56 2.49 2oaxB1 MET 895 HE3 0.34 0.02 -0.08 -0.04 2.10 2.34 2oaxB1 ARG 896 H -0.28 0.56 -0.27 -0.55 8.46 7.92 2oaxB1 ARG 896 HA -0.03 0.00 0.44 -0.75 4.34 4.00 2oaxB1 ARG 896 HB2 -0.68 0.03 0.13 -0.04 1.90 1.35 2oaxB1 ARG 896 HB3 -0.46 0.09 0.15 -0.04 1.80 1.54 2oaxB1 ARG 896 HG2 -0.08 -0.09 -0.14 -0.04 1.67 1.32 2oaxB1 ARG 896 HG3 -0.12 -0.01 0.04 -0.04 1.67 1.54 2oaxB1 ARG 896 HD2 -0.21 0.17 0.03 -0.04 3.22 3.17 2oaxB1 ARG 896 HD3 -0.23 -0.04 -0.02 -0.04 3.22 2.88 2oaxB1 THR 897 H -0.07 0.63 -0.16 -0.55 8.28 8.12 2oaxB1 THR 897 HA 0.03 0.02 0.55 -0.75 4.39 4.23 2oaxB1 THR 897 HB -0.02 0.07 0.15 -0.04 4.32 4.48 2oaxB1 THR 897 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 2oaxB1 ASN 898 H -0.02 0.64 -0.06 -0.55 8.53 8.54 2oaxB1 ASN 898 HA -0.05 -0.00 0.42 -0.75 4.76 4.37 2oaxB1 ASN 898 HB2 -0.07 0.18 0.19 -0.04 2.88 3.15 2oaxB1 ASN 898 HB3 -0.22 -0.03 -0.00 -0.04 2.79 2.50 2oaxB1 ASN 898 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.83 2oaxB1 ASN 898 HD22 -0.06 -0.01 -0.11 -0.04 7.74 7.53 2oaxB1 TYR 899 H 0.10 0.58 -0.01 -0.55 8.29 8.41 2oaxB1 TYR 899 HA -0.00 -0.02 0.37 -0.75 4.56 4.16 2oaxB1 TYR 899 HB2 -0.01 0.13 0.10 -0.04 3.06 3.23 2oaxB1 TYR 899 HB3 0.00 -0.01 -0.04 -0.04 2.98 2.89 2oaxB1 TYR 899 HD2 -0.02 0.06 0.03 -0.04 7.15 7.18 2oaxB1 TYR 899 HE2 -0.03 0.03 0.04 -0.04 6.85 6.85 2oaxB1 ILE 900 H 0.13 0.47 -0.40 -0.55 8.25 7.90 2oaxB1 ILE 900 HA 0.20 -0.00 0.41 -0.75 4.18 4.03 2oaxB1 ILE 900 HB 0.15 0.14 0.19 -0.04 1.89 2.33 2oaxB1 ILE 900 HG12 0.46 -0.10 0.04 -0.04 1.49 1.86 2oaxB1 ILE 900 HG13 0.19 0.34 0.14 -0.04 1.21 1.85 2oaxB1 ILE 900 HG23 0.31 -0.03 -0.11 -0.04 0.93 1.06 2oaxB1 ILE 900 HD13 0.22 -0.02 -0.02 -0.04 0.88 1.02 2oaxB1 LYS 901 H 0.05 0.62 -0.16 -0.55 8.42 8.39 2oaxB1 LYS 901 HA 0.00 -0.02 0.55 -0.75 4.32 4.10 2oaxB1 LYS 901 HB2 -0.02 0.18 0.21 -0.04 1.87 2.19 2oaxB1 LYS 901 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 2oaxB1 LYS 901 HG2 0.00 -0.09 0.04 -0.04 1.46 1.38 2oaxB1 LYS 901 HG3 0.02 0.46 0.15 -0.04 1.46 2.04 2oaxB1 LYS 901 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2oaxB1 LYS 901 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 2oaxB1 LYS 901 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2oaxB1 LYS 901 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2oaxB1 GLU 902 H 0.00 0.51 -0.11 -0.55 8.60 8.46 2oaxB1 GLU 902 HA -0.03 0.01 0.43 -0.75 4.29 3.95 2oaxB1 GLU 902 HB2 -0.14 0.04 0.07 -0.04 2.09 2.02 2oaxB1 GLU 902 HB3 0.03 0.10 0.08 -0.04 1.99 2.16 2oaxB1 GLU 902 HG2 -0.10 -0.00 0.01 -0.04 2.34 2.21 2oaxB1 GLU 902 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2oaxB1 LEU 903 H 0.11 0.43 -0.36 -0.55 8.37 8.01 2oaxB1 LEU 903 HA 0.09 0.06 0.60 -0.75 4.35 4.34 2oaxB1 LEU 903 HB2 0.08 0.01 0.04 -0.04 1.64 1.74 2oaxB1 LEU 903 HB3 0.20 0.17 0.13 -0.04 1.64 2.11 2oaxB1 LEU 903 HG 0.15 -0.06 -0.10 -0.04 1.64 1.59 2oaxB1 LEU 903 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2oaxB1 LEU 903 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 2oaxB1 ARG 904 H 0.13 0.42 -0.09 -0.55 8.46 8.37 2oaxB1 ARG 904 HA -0.36 -0.06 0.44 -0.75 4.34 3.61 2oaxB1 ARG 904 HB2 -0.25 0.10 0.15 -0.04 1.90 1.86 2oaxB1 ARG 904 HB3 -0.12 0.05 0.24 -0.04 1.80 1.93 2oaxB1 ARG 904 HG2 -0.32 0.03 -0.17 -0.04 1.67 1.17 2oaxB1 ARG 904 HG3 -0.88 -0.06 0.02 -0.04 1.67 0.71 2oaxB1 ARG 904 HD2 -0.14 0.01 -0.02 -0.04 3.22 3.02 2oaxB1 ARG 904 HD3 -0.21 -0.03 -0.03 -0.04 3.22 2.91 2oaxB1 LYS 905 H -0.03 0.77 0.00 -0.55 8.42 8.61 2oaxB1 LYS 905 HA -0.05 0.03 0.39 -0.75 4.32 3.94 2oaxB1 LYS 905 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.90 2oaxB1 LYS 905 HB3 -0.02 0.04 0.08 -0.04 1.79 1.84 2oaxB1 LYS 905 HG2 -0.02 0.02 -0.13 -0.04 1.46 1.30 2oaxB1 LYS 905 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2oaxB1 LYS 905 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2oaxB1 LYS 905 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 2oaxB1 LYS 905 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.98 2oaxB1 LYS 905 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2oaxB1 MET 906 H 0.02 0.19 -0.51 -0.55 8.47 7.62 2oaxB1 MET 906 HA 0.01 0.00 0.39 -0.75 4.52 4.17 2oaxB1 MET 906 HB2 0.02 0.19 0.19 -0.04 2.15 2.51 2oaxB1 MET 906 HB3 0.05 0.01 0.13 -0.04 2.03 2.18 2oaxB1 MET 906 HG2 0.03 -0.04 -0.17 -0.04 2.63 2.41 2oaxB1 MET 906 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 2oaxB1 MET 906 HE3 0.00 0.03 0.03 -0.04 2.10 2.12 2oaxB1 VAL 907 H 0.09 0.61 -0.19 -0.55 8.24 8.20 2oaxB1 VAL 907 HA 0.06 0.17 0.73 -0.75 4.13 4.34 2oaxB1 VAL 907 HB 0.28 0.09 0.11 -0.04 2.12 2.56 2oaxB1 VAL 907 HG13 0.13 -0.03 -0.04 -0.04 0.97 0.99 2oaxB1 VAL 907 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 2oaxB1 GLN 919 HA 0.10 -0.04 0.25 -0.75 4.36 3.91 2oaxB1 GLN 919 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 2oaxB1 GLN 919 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2oaxB1 GLN 919 HG2 0.04 0.03 0.03 -0.04 2.40 2.45 2oaxB1 GLN 919 HG3 0.06 -0.02 -0.16 -0.04 2.39 2.23 2oaxB1 GLN 919 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2oaxB1 GLN 919 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2oaxB1 ARG 920 H 0.10 0.32 0.07 -0.55 8.46 8.39 2oaxB1 ARG 920 HA 0.09 0.13 0.56 -0.75 4.34 4.36 2oaxB1 ARG 920 HB2 0.07 0.07 0.05 -0.04 1.90 2.05 2oaxB1 ARG 920 HB3 0.09 0.01 0.02 -0.04 1.80 1.89 2oaxB1 ARG 920 HG2 0.05 -0.10 -0.06 -0.04 1.67 1.52 2oaxB1 ARG 920 HG3 0.05 0.06 0.05 -0.04 1.67 1.79 2oaxB1 ARG 920 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 2oaxB1 ARG 920 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 2oaxB1 PHE 921 H 0.25 0.22 0.11 -0.55 8.34 8.36 2oaxB1 PHE 921 HA -0.01 0.07 0.43 -0.75 4.62 4.36 2oaxB1 PHE 921 HB2 0.02 0.05 0.20 -0.04 3.15 3.38 2oaxB1 PHE 921 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 2oaxB1 PHE 921 HD2 0.01 0.02 -0.10 -0.04 7.28 7.18 2oaxB1 PHE 921 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 2oaxB1 PHE 921 HZ -0.04 0.05 0.00 -0.04 7.32 7.29 2oaxB1 TYR 922 H 0.31 0.17 -0.39 -0.55 8.29 7.83 2oaxB1 TYR 922 HA 0.13 0.04 0.35 -0.75 4.56 4.32 2oaxB1 TYR 922 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 2oaxB1 TYR 922 HB3 0.06 0.23 0.05 -0.04 2.98 3.28 2oaxB1 TYR 922 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 2oaxB1 TYR 922 HE2 -0.28 0.01 -0.04 -0.04 6.85 6.50 2oaxB1 GLN 923 H 0.11 0.27 -0.35 -0.55 8.47 7.96 2oaxB1 GLN 923 HA -0.05 0.06 0.47 -0.75 4.36 4.09 2oaxB1 GLN 923 HB2 0.05 0.14 0.15 -0.04 2.15 2.46 2oaxB1 GLN 923 HB3 0.03 -0.01 -0.00 -0.04 2.02 1.99 2oaxB1 GLN 923 HG2 0.10 -0.04 0.01 -0.04 2.40 2.43 2oaxB1 GLN 923 HG3 0.16 0.08 0.05 -0.04 2.39 2.64 2oaxB1 GLN 923 HE21 0.05 0.03 -0.02 -0.04 6.97 6.98 2oaxB1 GLN 923 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.65 2oaxB1 LEU 924 H -0.10 0.41 -0.14 -0.55 8.37 7.99 2oaxB1 LEU 924 HA -0.06 0.09 0.57 -0.75 4.35 4.20 2oaxB1 LEU 924 HB2 -0.19 0.08 0.21 -0.04 1.64 1.69 2oaxB1 LEU 924 HB3 -0.25 -0.01 0.01 -0.04 1.64 1.35 2oaxB1 LEU 924 HG -0.03 -0.02 0.00 -0.04 1.64 1.55 2oaxB1 LEU 924 HD13 0.00 0.04 -0.07 -0.04 0.93 0.86 2oaxB1 LEU 924 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2oaxB1 THR 925 H -0.53 0.61 0.09 -0.55 8.28 7.90 2oaxB1 THR 925 HA -0.68 0.04 0.38 -0.75 4.39 3.38 2oaxB1 THR 925 HB -0.93 -0.08 0.04 -0.04 4.32 3.32 2oaxB1 THR 925 HG23 -1.49 0.02 0.06 -0.04 1.22 -0.23 2oaxB1 LYS 926 H -0.26 0.33 -0.64 -0.55 8.42 7.29 2oaxB1 LYS 926 HA -0.25 -0.03 0.54 -0.75 4.32 3.82 2oaxB1 LYS 926 HB2 -0.27 0.34 0.16 -0.04 1.87 2.06 2oaxB1 LYS 926 HB3 -0.13 0.09 0.02 -0.04 1.79 1.72 2oaxB1 LYS 926 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 2oaxB1 LYS 926 HG3 -0.01 -0.09 0.12 -0.04 1.46 1.43 2oaxB1 LYS 926 HD2 0.52 -0.05 0.00 -0.04 1.69 2.13 2oaxB1 LYS 926 HD3 -0.47 0.04 -0.02 -0.04 1.68 1.19 2oaxB1 LYS 926 HE2 0.18 -0.05 0.01 -0.04 2.99 3.09 2oaxB1 LYS 926 HE3 0.18 -0.01 -0.01 -0.04 2.99 3.12 2oaxB1 LEU 927 H -0.10 0.43 -0.28 -0.55 8.37 7.88 2oaxB1 LEU 927 HA 0.00 0.03 0.60 -0.75 4.35 4.23 2oaxB1 LEU 927 HB2 0.04 0.11 0.17 -0.04 1.64 1.91 2oaxB1 LEU 927 HB3 0.05 0.11 0.20 -0.04 1.64 1.96 2oaxB1 LEU 927 HG 0.07 -0.05 0.06 -0.04 1.64 1.69 2oaxB1 LEU 927 HD13 0.27 -0.00 -0.04 -0.04 0.93 1.11 2oaxB1 LEU 927 HD23 0.30 -0.02 -0.22 -0.04 0.89 0.91 2oaxB1 LEU 928 H -0.10 0.41 -0.16 -0.55 8.37 7.98 2oaxB1 LEU 928 HA -0.13 0.04 0.42 -0.75 4.35 3.93 2oaxB1 LEU 928 HB2 -0.03 0.11 0.18 -0.04 1.64 1.87 2oaxB1 LEU 928 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 2oaxB1 LEU 928 HG -0.17 0.12 -0.09 -0.04 1.64 1.46 2oaxB1 LEU 928 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 2oaxB1 LEU 928 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 2oaxB1 ASP 929 H -0.02 0.49 -0.10 -0.55 8.40 8.22 2oaxB1 ASP 929 HA 0.08 0.06 0.43 -0.75 4.63 4.44 2oaxB1 ASP 929 HB2 -0.02 0.09 0.26 -0.04 2.71 3.00 2oaxB1 ASP 929 HB3 0.17 0.01 0.01 -0.04 2.70 2.85 2oaxB1 SER 930 H 0.02 0.38 -0.34 -0.55 8.46 7.98 2oaxB1 SER 930 HA 0.09 -0.03 0.35 -0.75 4.49 4.15 2oaxB1 SER 930 HB2 0.02 -0.09 0.09 -0.04 3.95 3.94 2oaxB1 SER 930 HB3 0.03 0.08 0.14 -0.04 3.93 4.14 2oaxB1 MET 931 H -0.06 0.51 -0.41 -0.55 8.47 7.96 2oaxB1 MET 931 HA -0.05 -0.04 0.40 -0.75 4.52 4.08 2oaxB1 MET 931 HB2 -0.26 0.23 0.16 -0.04 2.15 2.24 2oaxB1 MET 931 HB3 -0.18 -0.10 0.04 -0.04 2.03 1.75 2oaxB1 MET 931 HG2 -0.06 0.23 0.13 -0.04 2.63 2.89 2oaxB1 MET 931 HG3 -0.21 -0.01 0.06 -0.04 2.56 2.36 2oaxB1 MET 931 HE3 0.03 -0.02 -0.01 -0.04 2.10 2.06 2oaxB1 HIS 932 H -0.14 0.45 -0.15 -0.55 8.41 8.02 2oaxB1 HIS 932 HA -0.08 0.02 0.34 -0.75 4.63 4.15 2oaxB1 HIS 932 HB2 -0.06 0.09 0.15 -0.04 3.26 3.40 2oaxB1 HIS 932 HB3 -0.04 -0.02 -0.01 -0.04 3.20 3.08 2oaxB1 HIS 932 HD2 -0.62 0.06 0.14 -0.04 6.97 6.50 2oaxB1 HIS 932 HE1 -0.16 0.20 0.12 -0.04 7.75 7.86 2oaxB1 ASP 933 H 0.12 0.26 -0.11 -0.55 8.40 8.12 2oaxB1 ASP 933 HA 0.08 0.05 0.47 -0.75 4.63 4.47 2oaxB1 ASP 933 HB2 0.06 0.09 0.09 -0.04 2.71 2.91 2oaxB1 ASP 933 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 2oaxB1 LEU 934 H 0.01 0.38 -0.19 -0.55 8.37 8.03 2oaxB1 LEU 934 HA -0.02 -0.01 0.47 -0.75 4.35 4.03 2oaxB1 LEU 934 HB2 -0.03 0.20 0.24 -0.04 1.64 2.00 2oaxB1 LEU 934 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 2oaxB1 LEU 934 HG -0.04 -0.08 -0.11 -0.04 1.64 1.37 2oaxB1 LEU 934 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2oaxB1 LEU 934 HD23 -0.02 0.08 -0.09 -0.04 0.89 0.81 2oaxB1 VAL 935 H -0.05 0.90 0.04 -0.55 8.24 8.58 2oaxB1 VAL 935 HA -0.12 -0.05 0.36 -0.75 4.13 3.57 2oaxB1 VAL 935 HB -0.09 0.16 0.06 -0.04 2.12 2.21 2oaxB1 VAL 935 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 2oaxB1 VAL 935 HG23 -0.16 -0.01 -0.13 -0.04 0.95 0.62 2oaxB1 SER 936 H 0.00 0.55 -0.22 -0.55 8.46 8.25 2oaxB1 SER 936 HA 0.01 0.03 0.46 -0.75 4.49 4.23 2oaxB1 SER 936 HB2 0.04 0.11 0.24 -0.04 3.95 4.30 2oaxB1 SER 936 HB3 0.05 -0.05 0.01 -0.04 3.93 3.89 2oaxB1 ASP 937 H 0.00 0.53 -0.07 -0.55 8.40 8.31 2oaxB1 ASP 937 HA 0.04 0.01 0.44 -0.75 4.63 4.37 2oaxB1 ASP 937 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 2oaxB1 ASP 937 HB3 0.03 -0.07 0.08 -0.04 2.70 2.69 2oaxB1 LEU 938 H -0.05 0.52 -0.14 -0.55 8.37 8.15 2oaxB1 LEU 938 HA -0.04 -0.01 0.46 -0.75 4.35 4.01 2oaxB1 LEU 938 HB2 -0.15 0.13 0.14 -0.04 1.64 1.71 2oaxB1 LEU 938 HB3 -0.14 -0.06 -0.00 -0.04 1.64 1.39 2oaxB1 LEU 938 HG -0.08 0.21 0.03 -0.04 1.64 1.76 2oaxB1 LEU 938 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 2oaxB1 LEU 938 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73 2oaxB1 LEU 939 H -0.14 0.72 -0.09 -0.55 8.37 8.32 2oaxB1 LEU 939 HA -0.39 -0.02 0.50 -0.75 4.35 3.69 2oaxB1 LEU 939 HB2 -0.17 0.15 0.20 -0.04 1.64 1.78 2oaxB1 LEU 939 HB3 -0.76 -0.04 0.02 -0.04 1.64 0.82 2oaxB1 LEU 939 HG -0.29 0.03 0.04 -0.04 1.64 1.37 2oaxB1 LEU 939 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 2oaxB1 LEU 939 HD23 -0.32 -0.03 -0.02 -0.04 0.89 0.48 2oaxB1 GLU 940 H -0.02 0.57 -0.12 -0.55 8.60 8.48 2oaxB1 GLU 940 HA 0.17 0.01 0.47 -0.75 4.29 4.19 2oaxB1 GLU 940 HB2 0.09 0.08 0.15 -0.04 2.09 2.37 2oaxB1 GLU 940 HB3 0.12 -0.06 0.07 -0.04 1.99 2.07 2oaxB1 GLU 940 HG2 0.17 -0.04 0.05 -0.04 2.34 2.48 2oaxB1 GLU 940 HG3 0.08 0.34 0.12 -0.04 2.34 2.84 2oaxB1 PHE 941 H 0.18 0.51 -0.16 -0.55 8.34 8.31 2oaxB1 PHE 941 HA 0.09 0.00 0.47 -0.75 4.62 4.43 2oaxB1 PHE 941 HB2 0.02 0.06 0.18 -0.04 3.15 3.37 2oaxB1 PHE 941 HB3 0.02 0.11 0.17 -0.04 3.06 3.32 2oaxB1 PHE 941 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.21 2oaxB1 PHE 941 HE2 0.07 0.05 0.04 -0.04 7.38 7.50 2oaxB1 PHE 941 HZ 0.07 0.09 -0.01 -0.04 7.32 7.44 2oaxB1 CYS 942 H 0.16 0.52 -0.17 -0.55 8.50 8.46 2oaxB1 CYS 942 HA 0.36 -0.02 0.34 -0.75 4.58 4.50 2oaxB1 CYS 942 HB2 0.11 0.03 0.11 -0.04 2.97 3.17 2oaxB1 CYS 942 HB3 -0.18 0.13 0.23 -0.04 2.97 3.10 2oaxB1 PHE 943 H -0.07 0.91 0.06 -0.55 8.34 8.69 2oaxB1 PHE 943 HA 0.14 -0.00 0.40 -0.75 4.62 4.40 2oaxB1 PHE 943 HB2 0.13 0.03 0.14 -0.04 3.15 3.41 2oaxB1 PHE 943 HB3 0.11 -0.05 0.03 -0.04 3.06 3.11 2oaxB1 PHE 943 HD2 0.04 -0.05 -0.06 -0.04 7.28 7.18 2oaxB1 PHE 943 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 2oaxB1 PHE 943 HZ 0.06 0.04 -0.15 -0.04 7.32 7.22 2oaxB1 TYR 944 H 0.32 0.56 -0.21 -0.55 8.29 8.41 2oaxB1 TYR 944 HA 0.10 -0.00 0.49 -0.75 4.56 4.39 2oaxB1 TYR 944 HB2 0.04 0.04 0.15 -0.04 3.06 3.25 2oaxB1 TYR 944 HB3 -0.07 0.13 0.21 -0.04 2.98 3.21 2oaxB1 TYR 944 HD2 -0.05 0.03 -0.07 -0.04 7.15 7.02 2oaxB1 TYR 944 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2oaxB1 THR 945 H 0.17 0.68 0.04 -0.55 8.28 8.62 2oaxB1 THR 945 HA 0.07 -0.05 0.26 -0.75 4.39 3.92 2oaxB1 THR 945 HB 0.42 0.08 0.00 -0.04 4.32 4.78 2oaxB1 THR 945 HG23 0.27 -0.02 -0.07 -0.04 1.22 1.36 2oaxB1 PHE 946 H 0.26 0.38 -0.71 -0.55 8.34 7.71 2oaxB1 PHE 946 HA -0.65 -0.00 0.40 -0.75 4.62 3.61 2oaxB1 PHE 946 HB2 -0.28 0.03 0.04 -0.04 3.15 2.89 2oaxB1 PHE 946 HB3 -0.03 0.25 0.18 -0.04 3.06 3.41 2oaxB1 PHE 946 HD2 -0.64 0.02 -0.05 -0.04 7.28 6.57 2oaxB1 PHE 946 HE2 -0.19 -0.03 -0.03 -0.04 7.38 7.09 2oaxB1 PHE 946 HZ -0.13 0.00 0.01 -0.04 7.32 7.16 2oaxB1 ARG 947 H -0.04 0.54 0.08 -0.55 8.46 8.49 2oaxB1 ARG 947 HA -0.40 0.00 0.45 -0.75 4.34 3.64 2oaxB1 ARG 947 HB2 -0.16 0.14 0.30 -0.04 1.90 2.14 2oaxB1 ARG 947 HB3 -0.24 -0.06 0.00 -0.04 1.80 1.47 2oaxB1 ARG 947 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 2oaxB1 ARG 947 HG3 -0.12 -0.05 0.06 -0.04 1.67 1.52 2oaxB1 ARG 947 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2oaxB1 ARG 947 HD3 0.10 0.24 0.08 -0.04 3.22 3.60 2oaxB1 GLU 948 H -0.34 0.65 -0.06 -0.55 8.60 8.31 2oaxB1 GLU 948 HA 0.02 0.06 0.61 -0.75 4.29 4.23 2oaxB1 GLU 948 HB2 -0.40 0.13 0.01 -0.04 2.09 1.79 2oaxB1 GLU 948 HB3 -0.10 -0.11 0.13 -0.04 1.99 1.86 2oaxB1 GLU 948 HG2 -0.51 0.01 -0.03 -0.04 2.34 1.76 2oaxB1 GLU 948 HG3 -0.45 -0.00 -0.01 -0.04 2.34 1.84 2oaxB1 SER 949 H -0.15 0.37 -0.86 -0.55 8.46 7.27 2oaxB1 SER 949 HA 0.15 0.04 0.40 -0.75 4.49 4.32 2oaxB1 SER 949 HB2 -0.10 0.09 0.26 -0.04 3.95 4.16 2oaxB1 SER 949 HB3 -0.20 -0.02 0.13 -0.04 3.93 3.80 2oaxB1 HIS 950 H 0.22 0.19 -0.26 -0.55 8.41 8.01 2oaxB1 HIS 950 HA -0.01 0.08 0.49 -0.75 4.63 4.44 2oaxB1 HIS 950 HB2 -0.03 -0.01 0.04 -0.04 3.26 3.22 2oaxB1 HIS 950 HB3 -0.06 0.02 0.08 -0.04 3.20 3.19 2oaxB1 HIS 950 HD2 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2oaxB1 HIS 950 HE1 -0.09 0.01 0.04 -0.04 7.75 7.66 2oaxB1 ALA 951 H -0.02 0.30 -0.08 -0.55 8.40 8.06 2oaxB1 ALA 951 HA -0.21 0.10 0.64 -0.75 4.34 4.12 2oaxB1 ALA 951 HB3 -0.23 0.00 0.10 -0.04 1.41 1.24 2oaxB1 LEU 952 H 0.02 0.58 -0.03 -0.55 8.37 8.40 2oaxB1 LEU 952 HA 0.02 0.07 0.51 -0.75 4.35 4.20 2oaxB1 LEU 952 HB2 0.08 0.07 -0.04 -0.04 1.64 1.71 2oaxB1 LEU 952 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 2oaxB1 LEU 952 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 2oaxB1 LEU 952 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 2oaxB1 LEU 952 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.88 2oaxB1 LYS 953 H 0.04 0.22 -0.48 -0.55 8.42 7.65 2oaxB1 LYS 953 HA 0.04 0.05 0.24 -0.75 4.32 3.90 2oaxB1 LYS 953 HB2 0.02 0.18 -0.21 -0.04 1.87 1.82 2oaxB1 LYS 953 HB3 0.02 -0.11 0.22 -0.04 1.79 1.88 2oaxB1 LYS 953 HG2 0.00 0.13 -0.16 -0.04 1.46 1.39 2oaxB1 LYS 953 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 2oaxB1 LYS 953 HD2 0.02 -0.07 0.03 -0.04 1.69 1.62 2oaxB1 LYS 953 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 2oaxB1 LYS 953 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2oaxB1 LYS 953 HE3 -0.00 0.06 0.02 -0.04 2.99 3.03 2oaxB1 VAL 954 H 0.11 0.30 -0.15 -0.55 8.24 7.94 2oaxB1 VAL 954 HA 0.03 0.12 0.83 -0.75 4.13 4.35 2oaxB1 VAL 954 HB 0.20 0.03 0.02 -0.04 2.12 2.33 2oaxB1 VAL 954 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 2oaxB1 VAL 954 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 2oaxB1 GLU 955 H -0.02 0.10 0.13 -0.55 8.60 8.27 2oaxB1 GLU 955 HA 0.18 0.19 0.76 -0.75 4.29 4.67 2oaxB1 GLU 955 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2oaxB1 GLU 955 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 2oaxB1 GLU 955 HG2 0.04 -0.02 -0.06 -0.04 2.34 2.27 2oaxB1 GLU 955 HG3 0.07 0.05 -0.24 -0.04 2.34 2.18 2oaxB1 PHE 956 H 0.31 0.23 0.13 -0.55 8.34 8.45 2oaxB1 PHE 956 HA 0.08 0.18 0.83 -0.75 4.62 4.95 2oaxB1 PHE 956 HB2 0.16 -0.01 0.06 -0.04 3.15 3.31 2oaxB1 PHE 956 HB3 0.10 -0.04 -0.06 -0.04 3.06 3.02 2oaxB1 PHE 956 HD2 0.12 -0.05 -0.18 -0.04 7.28 7.13 2oaxB1 PHE 956 HE2 0.17 0.06 -0.17 -0.04 7.38 7.39 2oaxB1 PHE 956 HZ 0.20 -0.04 -0.34 -0.04 7.32 7.10 2oaxB1 PRO 957 HA 0.06 0.11 0.41 -0.51 4.44 4.52 2oaxB1 PRO 957 HB2 0.04 -0.18 0.02 -0.04 2.28 2.11 2oaxB1 PRO 957 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 2oaxB1 PRO 957 HG2 0.03 0.15 0.01 -0.04 2.03 2.18 2oaxB1 PRO 957 HG3 0.03 0.07 -0.03 -0.04 2.03 2.06 2oaxB1 PRO 957 HD2 0.09 0.07 0.10 -0.04 3.68 3.89 2oaxB1 PRO 957 HD3 -0.00 0.21 -0.03 -0.04 3.65 3.79 2oaxB1 ALA 958 H 0.04 0.16 0.17 -0.55 8.40 8.23 2oaxB1 ALA 958 HA 0.04 0.15 0.39 -0.75 4.34 4.17 2oaxB1 ALA 958 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2oaxB1 MET 959 H 0.00 0.10 -0.06 -0.55 8.47 7.97 2oaxB1 MET 959 HA -0.04 0.09 0.35 -0.75 4.52 4.17 2oaxB1 MET 959 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.16 2oaxB1 MET 959 HB3 -0.06 0.07 -0.07 -0.04 2.03 1.92 2oaxB1 MET 959 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 2oaxB1 MET 959 HG3 -0.01 0.07 -0.01 -0.04 2.56 2.57 2oaxB1 MET 959 HE3 -0.06 0.02 -0.08 -0.04 2.10 1.94 2oaxB1 LEU 960 H -0.02 0.07 -0.34 -0.55 8.37 7.54 2oaxB1 LEU 960 HA -0.31 0.05 0.36 -0.75 4.35 3.70 2oaxB1 LEU 960 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 2oaxB1 LEU 960 HB3 0.19 0.09 -0.08 -0.04 1.64 1.80 2oaxB1 LEU 960 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2oaxB1 LEU 960 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.63 2oaxB1 LEU 960 HD23 0.26 0.04 0.03 -0.04 0.89 1.18 2oaxB1 VAL 961 H 0.03 0.51 -0.28 -0.55 8.24 7.96 2oaxB1 VAL 961 HA -0.08 -0.00 0.33 -0.75 4.13 3.62 2oaxB1 VAL 961 HB 0.04 0.15 0.15 -0.04 2.12 2.41 2oaxB1 VAL 961 HG13 0.14 -0.02 -0.06 -0.04 0.97 1.00 2oaxB1 VAL 961 HG23 0.18 0.09 -0.06 -0.04 0.95 1.11 2oaxB1 GLU 962 H -0.07 0.43 -0.25 -0.55 8.60 8.16 2oaxB1 GLU 962 HA -0.06 0.02 0.37 -0.75 4.29 3.86 2oaxB1 GLU 962 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.07 2oaxB1 GLU 962 HB3 -0.09 0.12 0.17 -0.04 1.99 2.16 2oaxB1 GLU 962 HG2 -0.04 -0.04 -0.04 -0.04 2.34 2.18 2oaxB1 GLU 962 HG3 -0.06 0.01 -0.13 -0.04 2.34 2.12 2oaxB1 ILE 963 H -0.22 0.57 0.03 -0.55 8.25 8.08 2oaxB1 ILE 963 HA -0.19 0.03 0.38 -0.75 4.18 3.64 2oaxB1 ILE 963 HB -0.66 0.02 0.14 -0.04 1.89 1.35 2oaxB1 ILE 963 HG12 -0.25 -0.02 0.02 -0.04 1.49 1.20 2oaxB1 ILE 963 HG13 -0.25 0.10 0.07 -0.04 1.21 1.08 2oaxB1 ILE 963 HG23 -0.77 -0.02 -0.07 -0.04 0.93 0.03 2oaxB1 ILE 963 HD13 -0.48 -0.02 -0.07 -0.04 0.88 0.27 2oaxB1 ILE 964 H -0.32 0.77 -0.05 -0.55 8.25 8.10 2oaxB1 ILE 964 HA 0.00 0.03 0.49 -0.75 4.18 3.96 2oaxB1 ILE 964 HB -0.89 0.05 0.08 -0.04 1.89 1.09 2oaxB1 ILE 964 HG12 0.13 -0.05 -0.03 -0.04 1.49 1.50 2oaxB1 ILE 964 HG13 -0.27 0.12 0.08 -0.04 1.21 1.11 2oaxB1 ILE 964 HG23 -0.34 -0.00 -0.12 -0.04 0.93 0.42 2oaxB1 ILE 964 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.69 2oaxB1 SER 965 H -0.34 0.58 -0.08 -0.55 8.46 8.07 2oaxB1 SER 965 HA -0.13 -0.01 0.38 -0.75 4.49 3.98 2oaxB1 SER 965 HB2 0.10 -0.09 0.14 -0.04 3.95 4.06 2oaxB1 SER 965 HB3 -0.08 0.45 0.24 -0.04 3.93 4.49 2oaxB1 ASP 966 H -0.14 0.14 -0.88 -0.55 8.40 6.97 2oaxB1 ASP 966 HA -0.07 0.08 0.81 -0.75 4.63 4.70 2oaxB1 ASP 966 HB2 -0.06 0.01 -0.03 -0.04 2.71 2.59 2oaxB1 ASP 966 HB3 -0.08 0.10 0.08 -0.04 2.70 2.77 2oaxB1 GLN 967 H -0.09 0.50 0.15 -0.55 8.47 8.48 2oaxB1 GLN 967 HA -0.16 0.02 0.37 -0.75 4.36 3.84 2oaxB1 GLN 967 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 2oaxB1 GLN 967 HB3 0.19 -0.05 0.13 -0.04 2.02 2.25 2oaxB1 GLN 967 HG2 0.35 -0.04 0.00 -0.04 2.40 2.67 2oaxB1 GLN 967 HG3 0.20 -0.03 -0.09 -0.04 2.39 2.43 2oaxB1 GLN 967 HE21 -0.78 -0.06 0.03 -0.04 6.97 6.12 2oaxB1 GLN 967 HE22 -0.04 -0.01 0.05 -0.04 7.69 7.65 2oaxB1 LEU 968 H -0.24 0.67 -0.05 -0.55 8.37 8.21 2oaxB1 LEU 968 HA -0.91 0.05 0.47 -0.75 4.35 3.20 2oaxB1 LEU 968 HB2 -1.26 -0.09 0.06 -0.04 1.64 0.31 2oaxB1 LEU 968 HB3 -0.36 0.21 0.09 -0.04 1.64 1.54 2oaxB1 LEU 968 HG -0.23 -0.01 -0.27 -0.04 1.64 1.09 2oaxB1 LEU 968 HD13 -0.62 -0.02 -0.00 -0.04 0.93 0.24 2oaxB1 LEU 968 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.86 2oaxB1 PRO 969 HA -0.10 0.06 0.35 -0.51 4.44 4.24 2oaxB1 PRO 969 HB2 -0.05 -0.17 0.21 -0.04 2.28 2.23 2oaxB1 PRO 969 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 2oaxB1 PRO 969 HG2 -0.08 0.13 -0.07 -0.04 2.03 1.97 2oaxB1 PRO 969 HG3 -0.07 0.36 0.15 -0.04 2.03 2.43 2oaxB1 PRO 969 HD2 -0.17 -0.04 -0.89 -0.04 3.68 2.54 2oaxB1 PRO 969 HD3 -0.13 0.12 -0.14 -0.04 3.65 3.46 2oaxB1 LYS 970 H -0.05 0.20 0.06 -0.55 8.42 8.08 2oaxB1 LYS 970 HA -0.03 0.04 0.36 -0.75 4.32 3.94 2oaxB1 LYS 970 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2oaxB1 LYS 970 HB3 -0.01 0.06 0.10 -0.04 1.79 1.89 2oaxB1 LYS 970 HG2 0.00 0.01 0.13 -0.04 1.46 1.56 2oaxB1 LYS 970 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 2oaxB1 LYS 970 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 2oaxB1 LYS 970 HD3 -0.01 0.00 0.05 -0.04 1.68 1.69 2oaxB1 LYS 970 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2oaxB1 LYS 970 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2oaxB1 VAL 971 H -0.08 0.52 -1.25 -0.55 8.24 6.88 2oaxB1 VAL 971 HA -0.01 0.08 0.73 -0.75 4.13 4.18 2oaxB1 VAL 971 HB -0.14 0.68 -0.05 -0.04 2.12 2.57 2oaxB1 VAL 971 HG13 -0.18 -0.06 0.04 -0.04 0.97 0.73 2oaxB1 VAL 971 HG23 -0.06 -0.03 -0.36 -0.04 0.95 0.46 2oaxB1 GLU 972 H -0.07 0.55 0.25 -0.55 8.60 8.79 2oaxB1 GLU 972 HA -0.01 0.10 0.78 -0.75 4.29 4.40 2oaxB1 GLU 972 HB2 -0.19 0.31 0.30 -0.04 2.09 2.46 2oaxB1 GLU 972 HB3 -0.08 0.02 0.22 -0.04 1.99 2.11 2oaxB1 GLU 972 HG2 0.00 -0.08 0.12 -0.04 2.34 2.34 2oaxB1 GLU 972 HG3 0.03 -0.04 0.18 -0.04 2.34 2.46 2oaxB1 SER 973 H -0.01 0.08 -0.28 -0.55 8.46 7.70 2oaxB1 SER 973 HA 0.01 0.14 0.61 -0.75 4.49 4.49 2oaxB1 SER 973 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2oaxB1 SER 973 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2oaxB1 GLY 974 H 0.03 0.36 -0.49 -0.55 8.43 7.78 2oaxB1 GLY 974 HA2 0.04 0.03 0.22 -0.51 4.01 3.79 2oaxB1 GLY 974 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 2oaxB1 ASN 975 H 0.05 0.12 -0.19 -0.55 8.53 7.96 2oaxB1 ASN 975 HA 0.06 0.20 0.95 -0.75 4.76 5.22 2oaxB1 ASN 975 HB2 0.05 0.12 -0.11 -0.04 2.88 2.90 2oaxB1 ASN 975 HB3 0.08 0.05 0.03 -0.04 2.79 2.90 2oaxB1 ASN 975 HD21 0.05 -0.15 0.10 -0.04 7.03 6.98 2oaxB1 ASN 975 HD22 0.05 0.14 0.13 -0.04 7.74 8.01 2oaxB1 ALA 976 H 0.10 0.06 0.04 -0.55 8.40 8.06 2oaxB1 ALA 976 HA 0.38 0.15 0.62 -0.75 4.34 4.73 2oaxB1 ALA 976 HB3 0.13 0.03 0.11 -0.04 1.41 1.63 2oaxB1 LYS 977 H 0.08 0.47 0.17 -0.55 8.42 8.58 2oaxB1 LYS 977 HA 0.04 0.09 0.44 -0.75 4.32 4.13 2oaxB1 LYS 977 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 2oaxB1 LYS 977 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 2oaxB1 LYS 977 HG2 0.01 0.02 -0.41 -0.04 1.46 1.04 2oaxB1 LYS 977 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 2oaxB1 LYS 977 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2oaxB1 LYS 977 HD3 -0.00 -0.04 -0.13 -0.04 1.68 1.46 2oaxB1 LYS 977 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 2oaxB1 LYS 977 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2oaxB1 PRO 978 HA -0.09 0.21 0.69 -0.51 4.44 4.74 2oaxB1 PRO 978 HB2 -0.46 -0.07 0.08 -0.04 2.28 1.79 2oaxB1 PRO 978 HB3 -1.26 0.01 0.09 -0.04 2.02 0.82 2oaxB1 PRO 978 HG2 -0.03 -0.06 0.10 -0.04 2.03 1.99 2oaxB1 PRO 978 HG3 -0.03 0.10 0.08 -0.04 2.03 2.15 2oaxB1 PRO 978 HD2 0.02 0.00 0.22 -0.04 3.68 3.88 2oaxB1 PRO 978 HD3 0.03 0.37 0.46 -0.04 3.65 4.46 2oaxB1 LEU 979 H -0.04 0.80 0.32 -0.55 8.37 8.91 2oaxB1 LEU 979 HA -0.04 0.05 0.72 -0.75 4.35 4.33 2oaxB1 LEU 979 HB2 -0.05 0.01 0.19 -0.04 1.64 1.75 2oaxB1 LEU 979 HB3 -0.12 -0.01 -0.00 -0.04 1.64 1.46 2oaxB1 LEU 979 HG 0.03 0.03 -0.17 -0.04 1.64 1.49 2oaxB1 LEU 979 HD13 0.18 0.04 0.00 -0.04 0.93 1.12 2oaxB1 LEU 979 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2oaxB1 TYR 980 H 0.07 0.20 0.16 -0.55 8.29 8.18 2oaxB1 TYR 980 HA -0.07 0.18 0.94 -0.75 4.56 4.85 2oaxB1 TYR 980 HB2 -0.05 0.08 0.04 -0.04 3.06 3.09 2oaxB1 TYR 980 HB3 -0.01 -0.21 -0.00 -0.04 2.98 2.72 2oaxB1 TYR 980 HD2 -0.05 0.00 -0.02 -0.04 7.15 7.03 2oaxB1 TYR 980 HE2 -0.08 0.02 -0.02 -0.04 6.85 6.72 2oaxB1 PHE 981 H 0.11 0.10 0.15 -0.55 8.34 8.15 2oaxB1 PHE 981 HA 0.04 0.17 0.62 -0.75 4.62 4.70 2oaxB1 PHE 981 HB2 -0.39 0.01 0.08 -0.04 3.15 2.80 2oaxB1 PHE 981 HB3 -0.15 -0.01 -0.03 -0.04 3.06 2.83 2oaxB1 PHE 981 HD2 -0.06 0.03 0.05 -0.04 7.28 7.26 2oaxB1 PHE 981 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.26 2oaxB1 PHE 981 HZ -0.06 0.01 -0.05 -0.04 7.32 7.19 2oaxB1 HIS 982 H 0.11 -0.04 -0.07 -0.55 8.41 7.87 2oaxB1 HIS 982 HA 0.13 0.28 0.68 -0.75 4.63 4.96 2oaxB1 HIS 982 HB2 0.08 0.00 0.04 -0.04 3.26 3.34 2oaxB1 HIS 982 HB3 0.10 0.04 0.03 -0.04 3.20 3.32 2oaxB1 HIS 982 HD2 0.18 0.26 -0.55 -0.04 6.97 6.82 2oaxB1 HIS 982 HE1 -0.83 0.20 0.02 -0.04 7.75 7.10