============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 20 0.840 29.417 59.227 18.953 -99.200 -91.000 TYR 23 0.840 24.576 67.309 26.859 -99.200 -91.000 TRP 52 1.040 28.101 66.058 0.582 -99.200 -91.000 TRP6 52 1.020 26.735 67.980 0.336 -99.200 -91.000 PHE 59 1.000 29.881 73.693 -4.136 -99.200 -91.000 TYR 73 0.840 23.927 84.124 0.420 -99.200 -91.000 TRP 75 1.040 25.616 78.441 8.171 -99.200 -91.000 TRP6 75 1.020 25.295 77.794 10.424 -99.200 -91.000 PHE 81 1.000 16.483 67.966 3.537 -99.200 -91.000 TRP 85 1.040 19.149 60.748 6.523 -99.200 -91.000 TRP6 85 1.020 17.605 59.792 5.000 -99.200 -91.000 TYR 88 0.840 12.862 58.769 7.413 -99.200 -91.000 HIS 90 0.900 20.760 56.995 13.683 -99.200 -91.000 PHE 95 1.000 12.567 60.399 21.599 -99.200 -91.000 TYR 97 0.840 20.824 60.041 16.449 -99.200 -91.000 PHE 98 1.000 19.668 69.156 17.956 -99.200 -91.000 PHE 104 1.000 18.300 69.423 22.361 -99.200 -91.000 HIS 110 0.900 9.085 72.794 26.916 -99.200 -91.000 TYR 115 0.840 8.488 73.364 22.654 -99.200 -91.000 HIS 122 0.900 8.881 66.367 15.970 -99.200 -91.000 PHE 128 1.000 13.554 64.529 5.872 -99.200 -91.000 PHE 135 1.000 22.175 57.996 1.702 -99.200 -91.000 TYR 138 0.840 19.641 63.285 3.695 -99.200 -91.000 PHE 161 1.000 23.239 78.285 -8.647 -99.200 -91.000 TYR 168 0.840 23.663 67.953 -8.424 -99.200 -91.000 TRP 187 1.040 3.039 62.670 -13.767 -99.200 -91.000 TRP6 187 1.020 5.110 61.772 -14.484 -99.200 -91.000 PHE 190 1.000 10.305 67.253 -9.468 -99.200 -91.000 TYR 191 0.840 2.771 70.130 -5.168 -99.200 -91.000 HIS 201 0.900 14.638 78.948 0.227 -99.200 -91.000 PHE 210 1.000 17.650 81.170 19.709 -99.200 -91.000 PHE 212 1.000 22.155 85.748 10.818 -99.200 -91.000 TYR 213 0.840 18.931 87.419 21.164 -99.200 -91.000 PHE 215 1.000 28.756 85.761 15.457 -99.200 -91.000 HIS 219 0.900 31.170 89.387 27.339 -99.200 -91.000 PHE 225 1.000 27.400 81.418 18.206 -99.200 -91.000 TYR 249 0.840 10.985 80.817 -1.979 -99.200 -91.000 PHE 250 1.000 13.100 73.185 -6.358 -99.200 -91.000 HIS 251 0.900 6.057 73.630 -6.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3iA1 ARG 732 HA 0.00 -0.04 0.18 -0.75 4.34 3.73 2a3iA1 ALA 733 H 0.00 0.27 0.03 -0.55 8.40 8.15 2a3iA1 ALA 733 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2a3iA1 ALA 733 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2a3iA1 LEU 734 H 0.00 0.08 0.09 -0.55 8.37 8.00 2a3iA1 LEU 734 HA 0.01 0.01 0.32 -0.75 4.35 3.94 2a3iA1 LEU 734 HB2 0.01 -0.03 -0.27 -0.04 1.64 1.30 2a3iA1 LEU 734 HB3 0.01 0.16 0.13 -0.04 1.64 1.90 2a3iA1 LEU 734 HG 0.01 0.03 0.03 -0.04 1.64 1.67 2a3iA1 LEU 734 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 2a3iA1 LEU 734 HD23 0.01 0.05 -0.03 -0.04 0.89 0.87 2a3iA1 THR 735 H 0.00 0.07 -0.02 -0.55 8.28 7.78 2a3iA1 THR 735 HA -0.00 0.19 0.65 -0.75 4.39 4.47 2a3iA1 THR 735 HB -0.00 -0.03 0.18 -0.04 4.32 4.42 2a3iA1 THR 735 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2a3iA1 PRO 736 HA 0.01 -0.11 0.42 -0.51 4.44 4.25 2a3iA1 PRO 736 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 2a3iA1 PRO 736 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2a3iA1 PRO 736 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 2a3iA1 PRO 736 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 2a3iA1 PRO 736 HD2 0.00 0.17 -0.01 -0.04 3.68 3.81 2a3iA1 PRO 736 HD3 0.01 0.11 -0.16 -0.04 3.65 3.56 2a3iA1 SER 737 H 0.01 0.02 0.23 -0.55 8.46 8.17 2a3iA1 SER 737 HA -0.02 0.33 0.93 -0.75 4.49 4.97 2a3iA1 SER 737 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.05 2a3iA1 SER 737 HB3 -0.01 0.15 0.09 -0.04 3.93 4.12 2a3iA1 PRO 738 HA 0.01 0.09 0.47 -0.51 4.44 4.50 2a3iA1 PRO 738 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2a3iA1 PRO 738 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 2a3iA1 PRO 738 HG2 -0.19 0.09 0.08 -0.04 2.03 1.97 2a3iA1 PRO 738 HG3 -0.07 0.07 0.09 -0.04 2.03 2.09 2a3iA1 PRO 738 HD2 -0.07 0.10 0.23 -0.04 3.68 3.90 2a3iA1 PRO 738 HD3 -0.06 0.22 0.26 -0.04 3.65 4.02 2a3iA1 VAL 739 H 0.02 0.07 -0.51 -0.55 8.24 7.26 2a3iA1 VAL 739 HA 0.03 0.08 0.31 -0.75 4.13 3.79 2a3iA1 VAL 739 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2a3iA1 VAL 739 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 2a3iA1 VAL 739 HG23 0.01 0.02 -0.04 -0.04 0.95 0.91 2a3iA1 MET 740 H 0.03 0.30 -0.16 -0.55 8.47 8.10 2a3iA1 MET 740 HA 0.07 0.06 0.42 -0.75 4.52 4.32 2a3iA1 MET 740 HB2 0.03 0.00 0.15 -0.04 2.15 2.29 2a3iA1 MET 740 HB3 0.04 0.06 -0.04 -0.04 2.03 2.05 2a3iA1 MET 740 HG2 0.04 0.03 0.02 -0.04 2.63 2.67 2a3iA1 MET 740 HG3 0.06 0.03 0.05 -0.04 2.56 2.65 2a3iA1 MET 740 HE3 0.07 0.01 0.00 -0.04 2.10 2.14 2a3iA1 VAL 741 H 0.04 0.13 -0.19 -0.55 8.24 7.66 2a3iA1 VAL 741 HA 0.05 0.05 0.44 -0.75 4.13 3.91 2a3iA1 VAL 741 HB 0.03 0.07 0.27 -0.04 2.12 2.45 2a3iA1 VAL 741 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 2a3iA1 VAL 741 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 2a3iA1 LEU 742 H 0.06 0.69 -0.01 -0.55 8.37 8.57 2a3iA1 LEU 742 HA 0.12 0.06 0.35 -0.75 4.35 4.12 2a3iA1 LEU 742 HB2 0.04 0.07 0.11 -0.04 1.64 1.81 2a3iA1 LEU 742 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 2a3iA1 LEU 742 HG 0.09 -0.09 -0.15 -0.04 1.64 1.44 2a3iA1 LEU 742 HD13 0.07 0.02 -0.04 -0.04 0.93 0.95 2a3iA1 LEU 742 HD23 0.08 0.11 -0.03 -0.04 0.89 1.01 2a3iA1 GLU 743 H 0.11 0.42 -0.26 -0.55 8.60 8.32 2a3iA1 GLU 743 HA 0.38 0.00 0.39 -0.75 4.29 4.31 2a3iA1 GLU 743 HB2 0.18 0.16 0.12 -0.04 2.09 2.51 2a3iA1 GLU 743 HB3 0.34 -0.04 0.04 -0.04 1.99 2.29 2a3iA1 GLU 743 HG2 0.38 -0.07 -0.01 -0.04 2.34 2.60 2a3iA1 GLU 743 HG3 0.11 0.35 0.12 -0.04 2.34 2.88 2a3iA1 ASN 744 H 0.12 0.30 -0.39 -0.55 8.53 8.02 2a3iA1 ASN 744 HA 0.11 0.01 0.48 -0.75 4.76 4.60 2a3iA1 ASN 744 HB2 0.08 0.07 0.24 -0.04 2.88 3.24 2a3iA1 ASN 744 HB3 0.08 0.01 0.03 -0.04 2.79 2.87 2a3iA1 ASN 744 HD21 0.05 -0.07 -0.01 -0.04 7.03 6.97 2a3iA1 ASN 744 HD22 0.06 0.07 -0.00 -0.04 7.74 7.83 2a3iA1 ILE 745 H 0.15 0.37 -0.06 -0.55 8.25 8.17 2a3iA1 ILE 745 HA 0.15 0.09 0.54 -0.75 4.18 4.20 2a3iA1 ILE 745 HB 0.19 -0.02 0.12 -0.04 1.89 2.14 2a3iA1 ILE 745 HG12 0.15 0.07 0.08 -0.04 1.49 1.76 2a3iA1 ILE 745 HG13 0.47 0.03 -0.22 -0.04 1.21 1.45 2a3iA1 ILE 745 HG23 0.06 0.00 -0.02 -0.04 0.93 0.93 2a3iA1 ILE 745 HD13 -0.20 0.02 -0.09 -0.04 0.88 0.57 2a3iA1 GLU 746 H 0.22 0.19 -0.63 -0.55 8.60 7.84 2a3iA1 GLU 746 HA 0.13 -0.02 0.38 -0.75 4.29 4.03 2a3iA1 GLU 746 HB2 0.32 0.02 0.12 -0.04 2.09 2.51 2a3iA1 GLU 746 HB3 0.25 0.05 0.11 -0.04 1.99 2.36 2a3iA1 GLU 746 HG2 0.55 -0.12 -0.01 -0.04 2.34 2.71 2a3iA1 GLU 746 HG3 0.17 0.18 -0.15 -0.04 2.34 2.50 2a3iA1 PRO 747 HA 0.09 0.02 0.40 -0.51 4.44 4.45 2a3iA1 PRO 747 HB2 0.01 -0.05 -0.05 -0.04 2.28 2.14 2a3iA1 PRO 747 HB3 0.06 -0.04 0.07 -0.04 2.02 2.08 2a3iA1 PRO 747 HG2 -0.05 -0.06 -0.07 -0.04 2.03 1.80 2a3iA1 PRO 747 HG3 0.15 0.14 0.08 -0.04 2.03 2.36 2a3iA1 PRO 747 HD2 -0.23 -0.02 0.16 -0.04 3.68 3.55 2a3iA1 PRO 747 HD3 0.02 0.25 0.27 -0.04 3.65 4.14 2a3iA1 GLU 748 H 0.08 0.09 0.16 -0.55 8.60 8.38 2a3iA1 GLU 748 HA 0.08 0.17 0.87 -0.75 4.29 4.66 2a3iA1 GLU 748 HB2 0.08 -0.05 0.08 -0.04 2.09 2.16 2a3iA1 GLU 748 HB3 0.07 0.08 0.04 -0.04 1.99 2.13 2a3iA1 GLU 748 HG2 0.08 -0.06 0.13 -0.04 2.34 2.45 2a3iA1 GLU 748 HG3 0.08 0.07 -0.06 -0.04 2.34 2.40 2a3iA1 ILE 749 H 0.08 0.09 0.12 -0.55 8.25 7.99 2a3iA1 ILE 749 HA 0.06 0.03 0.33 -0.75 4.18 3.85 2a3iA1 ILE 749 HB 0.06 -0.02 0.10 -0.04 1.89 1.98 2a3iA1 ILE 749 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 2a3iA1 ILE 749 HG13 0.05 0.05 0.05 -0.04 1.21 1.31 2a3iA1 ILE 749 HG23 -0.13 -0.01 -0.27 -0.04 0.93 0.48 2a3iA1 ILE 749 HD13 0.12 0.01 0.05 -0.04 0.88 1.02 2a3iA1 VAL 750 H 0.03 0.21 0.21 -0.55 8.24 8.14 2a3iA1 VAL 750 HA 0.14 0.16 0.93 -0.75 4.13 4.60 2a3iA1 VAL 750 HB 0.09 -0.00 0.06 -0.04 2.12 2.23 2a3iA1 VAL 750 HG13 0.08 0.03 -0.11 -0.04 0.97 0.92 2a3iA1 VAL 750 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 2a3iA1 TYR 751 H 0.32 0.16 0.12 -0.55 8.29 8.34 2a3iA1 TYR 751 HA 0.02 0.02 0.67 -0.75 4.56 4.52 2a3iA1 TYR 751 HB2 0.03 0.08 0.09 -0.04 3.06 3.22 2a3iA1 TYR 751 HB3 0.02 -0.17 0.03 -0.04 2.98 2.83 2a3iA1 TYR 751 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.09 2a3iA1 TYR 751 HE2 0.02 0.06 -0.08 -0.04 6.85 6.81 2a3iA1 ALA 752 H 0.09 -0.03 0.12 -0.55 8.40 8.04 2a3iA1 ALA 752 HA 0.07 0.24 0.61 -0.75 4.34 4.51 2a3iA1 ALA 752 HB3 0.05 0.01 -0.06 -0.04 1.41 1.36 2a3iA1 GLY 753 H 0.18 -0.04 -0.05 -0.55 8.43 7.97 2a3iA1 GLY 753 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 2a3iA1 GLY 753 HA3 0.07 0.15 0.43 -0.51 4.01 4.14 2a3iA1 TYR 754 H 0.20 -0.09 -0.14 -0.55 8.29 7.70 2a3iA1 TYR 754 HA 0.01 0.19 0.60 -0.75 4.56 4.61 2a3iA1 TYR 754 HB2 0.01 -0.04 -0.14 -0.04 3.06 2.85 2a3iA1 TYR 754 HB3 0.01 0.19 -0.05 -0.04 2.98 3.09 2a3iA1 TYR 754 HD2 0.00 0.04 -0.14 -0.04 7.15 7.02 2a3iA1 TYR 754 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 2a3iA1 ASP 755 H -0.86 0.24 0.07 -0.55 8.40 7.29 2a3iA1 ASP 755 HA -0.14 0.18 0.92 -0.75 4.63 4.83 2a3iA1 ASP 755 HB2 -0.14 0.10 -0.04 -0.04 2.71 2.59 2a3iA1 ASP 755 HB3 -0.26 0.02 0.18 -0.04 2.70 2.60 2a3iA1 SER 756 H -0.05 0.25 0.05 -0.55 8.46 8.16 2a3iA1 SER 756 HA 0.08 0.09 0.32 -0.75 4.49 4.22 2a3iA1 SER 756 HB2 0.04 0.02 0.08 -0.04 3.95 4.04 2a3iA1 SER 756 HB3 0.11 0.03 0.09 -0.04 3.93 4.12 2a3iA1 SER 757 H -0.10 -0.04 -0.61 -0.55 8.46 7.16 2a3iA1 SER 757 HA -0.04 0.15 0.59 -0.75 4.49 4.44 2a3iA1 SER 757 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 2a3iA1 SER 757 HB3 -0.04 -0.04 0.01 -0.04 3.93 3.82 2a3iA1 LYS 758 H -0.17 0.43 -0.09 -0.55 8.42 8.04 2a3iA1 LYS 758 HA -0.05 0.17 0.82 -0.75 4.32 4.50 2a3iA1 LYS 758 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 2a3iA1 LYS 758 HB3 -0.10 -0.07 0.06 -0.04 1.79 1.63 2a3iA1 LYS 758 HG2 -0.31 0.10 0.12 -0.04 1.46 1.33 2a3iA1 LYS 758 HG3 -0.14 0.05 -0.22 -0.04 1.46 1.12 2a3iA1 LYS 758 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.50 2a3iA1 LYS 758 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 2a3iA1 LYS 758 HE2 -0.10 -0.02 0.03 -0.04 2.99 2.86 2a3iA1 LYS 758 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.85 2a3iA1 PRO 759 HA 0.00 0.02 0.43 -0.51 4.44 4.38 2a3iA1 PRO 759 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2a3iA1 PRO 759 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 2a3iA1 PRO 759 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.10 2a3iA1 PRO 759 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2a3iA1 PRO 759 HD2 -0.03 0.07 0.24 -0.04 3.68 3.92 2a3iA1 PRO 759 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2a3iA1 ASP 760 H 0.02 0.15 0.10 -0.55 8.40 8.12 2a3iA1 ASP 760 HA 0.09 0.14 0.60 -0.75 4.63 4.71 2a3iA1 ASP 760 HB2 -0.00 -0.02 0.18 -0.04 2.71 2.82 2a3iA1 ASP 760 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.74 2a3iA1 THR 761 H 0.04 0.39 -0.17 -0.55 8.28 7.99 2a3iA1 THR 761 HA 0.02 0.17 0.62 -0.75 4.39 4.45 2a3iA1 THR 761 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 2a3iA1 THR 761 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2a3iA1 ALA 762 H 0.04 0.17 0.20 -0.55 8.40 8.27 2a3iA1 ALA 762 HA 0.06 0.12 0.47 -0.75 4.34 4.24 2a3iA1 ALA 762 HB3 0.09 0.06 0.06 -0.04 1.41 1.57 2a3iA1 GLU 763 H 0.04 0.04 -0.11 -0.55 8.60 8.02 2a3iA1 GLU 763 HA 0.03 0.15 0.33 -0.75 4.29 4.04 2a3iA1 GLU 763 HB2 0.02 -0.14 0.10 -0.04 2.09 2.02 2a3iA1 GLU 763 HB3 0.01 0.19 0.06 -0.04 1.99 2.22 2a3iA1 GLU 763 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 2a3iA1 GLU 763 HG3 0.03 0.15 0.08 -0.04 2.34 2.55 2a3iA1 ASN 764 H 0.04 0.02 -0.21 -0.55 8.53 7.83 2a3iA1 ASN 764 HA 0.04 0.07 0.40 -0.75 4.76 4.52 2a3iA1 ASN 764 HB2 0.08 0.03 0.17 -0.04 2.88 3.12 2a3iA1 ASN 764 HB3 0.11 0.01 0.02 -0.04 2.79 2.90 2a3iA1 ASN 764 HD21 0.01 -0.04 0.06 -0.04 7.03 7.01 2a3iA1 ASN 764 HD22 0.03 0.41 0.12 -0.04 7.74 8.26 2a3iA1 LEU 765 H 0.06 0.59 -0.15 -0.55 8.37 8.32 2a3iA1 LEU 765 HA 0.02 0.00 0.37 -0.75 4.35 3.98 2a3iA1 LEU 765 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 2a3iA1 LEU 765 HB3 0.10 -0.06 -0.07 -0.04 1.64 1.57 2a3iA1 LEU 765 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 2a3iA1 LEU 765 HD13 -0.15 0.01 -0.26 -0.04 0.93 0.48 2a3iA1 LEU 765 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.57 2a3iA1 LEU 766 H 0.04 0.71 -0.05 -0.55 8.37 8.52 2a3iA1 LEU 766 HA -0.03 -0.01 0.49 -0.75 4.35 4.05 2a3iA1 LEU 766 HB2 0.03 0.11 0.12 -0.04 1.64 1.87 2a3iA1 LEU 766 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 2a3iA1 LEU 766 HG 0.11 0.10 0.15 -0.04 1.64 1.95 2a3iA1 LEU 766 HD13 0.27 0.02 -0.02 -0.04 0.93 1.16 2a3iA1 LEU 766 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.90 2a3iA1 SER 767 H -0.01 0.61 -0.03 -0.55 8.46 8.48 2a3iA1 SER 767 HA -0.12 0.18 0.51 -0.75 4.49 4.31 2a3iA1 SER 767 HB2 0.00 0.09 0.20 -0.04 3.95 4.21 2a3iA1 SER 767 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.87 2a3iA1 THR 768 H 0.01 0.61 -0.20 -0.55 8.28 8.14 2a3iA1 THR 768 HA 0.03 0.01 0.37 -0.75 4.39 4.05 2a3iA1 THR 768 HB 0.01 0.10 0.14 -0.04 4.32 4.53 2a3iA1 THR 768 HG23 0.14 -0.02 -0.14 -0.04 1.22 1.15 2a3iA1 LEU 769 H -0.09 0.60 -0.12 -0.55 8.37 8.21 2a3iA1 LEU 769 HA -0.15 -0.03 0.43 -0.75 4.35 3.85 2a3iA1 LEU 769 HB2 -0.15 0.12 0.19 -0.04 1.64 1.76 2a3iA1 LEU 769 HB3 -0.21 -0.07 0.01 -0.04 1.64 1.33 2a3iA1 LEU 769 HG -0.31 0.24 0.08 -0.04 1.64 1.61 2a3iA1 LEU 769 HD13 -0.62 -0.03 -0.08 -0.04 0.93 0.16 2a3iA1 LEU 769 HD23 -0.94 -0.03 -0.02 -0.04 0.89 -0.14 2a3iA1 ASN 770 H -0.10 0.68 -0.18 -0.55 8.53 8.38 2a3iA1 ASN 770 HA -0.01 -0.02 0.54 -0.75 4.76 4.51 2a3iA1 ASN 770 HB2 -0.25 0.26 0.25 -0.04 2.88 3.11 2a3iA1 ASN 770 HB3 -0.22 -0.18 0.14 -0.04 2.79 2.48 2a3iA1 ASN 770 HD21 -0.83 -0.10 -0.13 -0.04 7.03 5.93 2a3iA1 ASN 770 HD22 -0.90 0.34 -0.10 -0.04 7.74 7.05 2a3iA1 ARG 771 H -0.03 0.61 -0.10 -0.55 8.46 8.39 2a3iA1 ARG 771 HA 0.02 -0.07 0.52 -0.75 4.34 4.05 2a3iA1 ARG 771 HB2 0.02 0.18 0.18 -0.04 1.90 2.23 2a3iA1 ARG 771 HB3 0.03 -0.05 0.04 -0.04 1.80 1.77 2a3iA1 ARG 771 HG2 -0.01 0.20 0.01 -0.04 1.67 1.83 2a3iA1 ARG 771 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.60 2a3iA1 ARG 771 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2a3iA1 ARG 771 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.08 2a3iA1 LEU 772 H 0.00 0.57 -0.16 -0.55 8.37 8.23 2a3iA1 LEU 772 HA 0.04 0.04 0.39 -0.75 4.35 4.07 2a3iA1 LEU 772 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2a3iA1 LEU 772 HB3 -0.00 0.14 0.17 -0.04 1.64 1.91 2a3iA1 LEU 772 HG 0.07 -0.02 -0.26 -0.04 1.64 1.39 2a3iA1 LEU 772 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.74 2a3iA1 LEU 772 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 2a3iA1 ALA 773 H 0.05 0.56 -0.18 -0.55 8.40 8.28 2a3iA1 ALA 773 HA 0.13 0.01 0.40 -0.75 4.34 4.12 2a3iA1 ALA 773 HB3 0.19 0.04 0.11 -0.04 1.41 1.71 2a3iA1 GLY 774 H 0.04 0.52 -0.25 -0.55 8.43 8.19 2a3iA1 GLY 774 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 2a3iA1 GLY 774 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 2a3iA1 LYS 775 H 0.05 0.47 -0.21 -0.55 8.42 8.17 2a3iA1 LYS 775 HA 0.05 -0.00 0.51 -0.75 4.32 4.12 2a3iA1 LYS 775 HB2 0.06 0.16 0.15 -0.04 1.87 2.20 2a3iA1 LYS 775 HB3 0.06 -0.05 0.05 -0.04 1.79 1.82 2a3iA1 LYS 775 HG2 0.04 -0.10 0.02 -0.04 1.46 1.38 2a3iA1 LYS 775 HG3 0.05 0.23 0.08 -0.04 1.46 1.77 2a3iA1 LYS 775 HD2 0.06 -0.05 0.01 -0.04 1.69 1.67 2a3iA1 LYS 775 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 2a3iA1 LYS 775 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2a3iA1 LYS 775 HE3 0.08 -0.00 0.01 -0.04 2.99 3.03 2a3iA1 GLN 776 H 0.07 0.58 -0.01 -0.55 8.47 8.57 2a3iA1 GLN 776 HA 0.07 0.04 0.43 -0.75 4.36 4.15 2a3iA1 GLN 776 HB2 0.11 0.06 0.13 -0.04 2.15 2.40 2a3iA1 GLN 776 HB3 0.08 -0.04 0.03 -0.04 2.02 2.05 2a3iA1 GLN 776 HG2 0.07 -0.04 0.03 -0.04 2.40 2.42 2a3iA1 GLN 776 HG3 0.08 0.27 0.04 -0.04 2.39 2.74 2a3iA1 GLN 776 HE21 0.11 0.01 0.02 -0.04 6.97 7.07 2a3iA1 GLN 776 HE22 0.08 0.03 0.02 -0.04 7.69 7.78 2a3iA1 MET 777 H 0.07 0.67 -0.21 -0.55 8.47 8.46 2a3iA1 MET 777 HA 0.10 -0.02 0.38 -0.75 4.52 4.23 2a3iA1 MET 777 HB2 0.02 0.25 0.14 -0.04 2.15 2.53 2a3iA1 MET 777 HB3 0.01 -0.02 -0.05 -0.04 2.03 1.93 2a3iA1 MET 777 HG2 -0.14 -0.03 -0.07 -0.04 2.63 2.35 2a3iA1 MET 777 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 2a3iA1 MET 777 HE3 0.22 -0.02 0.01 -0.04 2.10 2.27 2a3iA1 ILE 778 H 0.06 0.39 -0.31 -0.55 8.25 7.84 2a3iA1 ILE 778 HA 0.06 0.01 0.46 -0.75 4.18 3.95 2a3iA1 ILE 778 HB 0.06 0.20 0.16 -0.04 1.89 2.27 2a3iA1 ILE 778 HG12 0.03 -0.07 0.06 -0.04 1.49 1.48 2a3iA1 ILE 778 HG13 0.04 0.17 0.14 -0.04 1.21 1.52 2a3iA1 ILE 778 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.88 2a3iA1 ILE 778 HD13 0.04 -0.02 0.04 -0.04 0.88 0.89 2a3iA1 GLN 779 H 0.08 0.35 -0.20 -0.55 8.47 8.15 2a3iA1 GLN 779 HA 0.10 0.03 0.45 -0.75 4.36 4.19 2a3iA1 GLN 779 HB2 0.07 0.19 0.19 -0.04 2.15 2.56 2a3iA1 GLN 779 HB3 0.08 -0.03 0.06 -0.04 2.02 2.09 2a3iA1 GLN 779 HG2 0.07 0.03 0.10 -0.04 2.40 2.56 2a3iA1 GLN 779 HG3 0.07 0.03 0.04 -0.04 2.39 2.49 2a3iA1 GLN 779 HE21 0.08 -0.04 0.04 -0.04 6.97 7.01 2a3iA1 GLN 779 HE22 0.08 0.17 0.04 -0.04 7.69 7.93 2a3iA1 VAL 780 H 0.10 0.50 -0.06 -0.55 8.24 8.22 2a3iA1 VAL 780 HA 0.17 0.05 0.39 -0.75 4.13 3.98 2a3iA1 VAL 780 HB 0.13 0.06 0.16 -0.04 2.12 2.43 2a3iA1 VAL 780 HG13 0.22 -0.01 -0.14 -0.04 0.97 1.00 2a3iA1 VAL 780 HG23 0.02 0.04 -0.05 -0.04 0.95 0.91 2a3iA1 VAL 781 H 0.13 0.60 -0.13 -0.55 8.24 8.29 2a3iA1 VAL 781 HA 0.14 0.00 0.42 -0.75 4.13 3.94 2a3iA1 VAL 781 HB 0.09 0.10 0.15 -0.04 2.12 2.41 2a3iA1 VAL 781 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 2a3iA1 VAL 781 HG23 0.08 0.07 0.06 -0.04 0.95 1.13 2a3iA1 LYS 782 H 0.13 0.51 -0.15 -0.55 8.42 8.35 2a3iA1 LYS 782 HA 0.09 -0.04 0.37 -0.75 4.32 3.99 2a3iA1 LYS 782 HB2 0.12 0.15 0.24 -0.04 1.87 2.33 2a3iA1 LYS 782 HB3 0.13 0.04 -0.03 -0.04 1.79 1.88 2a3iA1 LYS 782 HG2 0.08 -0.04 0.02 -0.04 1.46 1.48 2a3iA1 LYS 782 HG3 0.07 -0.03 0.04 -0.04 1.46 1.51 2a3iA1 LYS 782 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 2a3iA1 LYS 782 HD3 0.07 0.09 0.05 -0.04 1.68 1.85 2a3iA1 LYS 782 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2a3iA1 LYS 782 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 2a3iA1 TRP 783 H 0.32 0.47 -0.33 -0.55 7.97 7.89 2a3iA1 TRP 783 HA 0.02 0.08 0.46 -0.75 4.62 4.42 2a3iA1 TRP 783 HB2 0.02 0.07 0.12 -0.04 3.23 3.39 2a3iA1 TRP 783 HB3 -0.01 0.08 0.24 -0.04 3.23 3.51 2a3iA1 TRP 783 HD1 -0.00 0.15 -0.23 -0.04 7.22 7.09 2a3iA1 TRP 783 HE1 -0.09 -0.03 -0.08 -0.04 10.20 9.96 2a3iA1 TRP 783 HE3 -0.09 0.19 0.07 -0.04 7.59 7.72 2a3iA1 TRP 783 HZ2 -0.22 -0.01 -0.07 -0.04 7.44 7.10 2a3iA1 TRP 783 HZ3 -0.18 -0.03 -0.06 -0.04 7.13 6.83 2a3iA1 TRP 783 HH2 -0.24 -0.00 -0.32 -0.04 7.19 6.59 2a3iA1 ALA 784 H 0.19 0.64 0.02 -0.55 8.40 8.70 2a3iA1 ALA 784 HA -1.03 -0.02 0.38 -0.75 4.34 2.91 2a3iA1 ALA 784 HB3 -0.35 -0.00 0.08 -0.04 1.41 1.10 2a3iA1 LYS 785 H 0.03 0.66 -0.17 -0.55 8.42 8.39 2a3iA1 LYS 785 HA 0.15 -0.03 0.29 -0.75 4.32 3.97 2a3iA1 LYS 785 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 2a3iA1 LYS 785 HB3 0.05 0.18 0.05 -0.04 1.79 2.03 2a3iA1 LYS 785 HG2 0.04 0.00 -0.14 -0.04 1.46 1.32 2a3iA1 LYS 785 HG3 0.05 -0.06 0.05 -0.04 1.46 1.46 2a3iA1 LYS 785 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 2a3iA1 LYS 785 HD3 0.05 0.05 -0.02 -0.04 1.68 1.71 2a3iA1 LYS 785 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2a3iA1 LYS 785 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 2a3iA1 VAL 786 H -0.08 0.38 -0.52 -0.55 8.24 7.47 2a3iA1 VAL 786 HA -0.00 0.16 0.89 -0.75 4.13 4.42 2a3iA1 VAL 786 HB -0.01 -0.09 0.14 -0.04 2.12 2.12 2a3iA1 VAL 786 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 2a3iA1 VAL 786 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.91 2a3iA1 LEU 787 H -0.14 0.58 -0.22 -0.55 8.37 8.04 2a3iA1 LEU 787 HA -0.19 0.09 0.49 -0.75 4.35 3.99 2a3iA1 LEU 787 HB2 -0.24 0.11 0.16 -0.04 1.64 1.62 2a3iA1 LEU 787 HB3 -0.22 -0.03 -0.02 -0.04 1.64 1.33 2a3iA1 LEU 787 HG -1.15 0.22 0.03 -0.04 1.64 0.70 2a3iA1 LEU 787 HD13 -1.44 -0.03 0.00 -0.04 0.93 -0.58 2a3iA1 LEU 787 HD23 -0.64 -0.02 -0.02 -0.04 0.89 0.18 2a3iA1 PRO 788 HA 0.02 0.03 0.41 -0.51 4.44 4.40 2a3iA1 PRO 788 HB2 0.05 -0.02 0.11 -0.04 2.28 2.38 2a3iA1 PRO 788 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2a3iA1 PRO 788 HG2 0.03 -0.06 0.13 -0.04 2.03 2.09 2a3iA1 PRO 788 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 2a3iA1 PRO 788 HD2 0.07 0.04 0.21 -0.04 3.68 3.96 2a3iA1 PRO 788 HD3 -0.03 0.28 0.26 -0.04 3.65 4.12 2a3iA1 GLY 789 H 0.03 0.15 0.12 -0.55 8.43 8.19 2a3iA1 GLY 789 HA2 0.03 0.00 0.39 -0.51 4.01 3.92 2a3iA1 GLY 789 HA3 0.10 0.15 0.57 -0.51 4.01 4.32 2a3iA1 PHE 790 H 0.22 0.47 -0.27 -0.55 8.34 8.21 2a3iA1 PHE 790 HA 0.01 -0.04 0.32 -0.75 4.62 4.16 2a3iA1 PHE 790 HB2 -0.10 -0.01 0.05 -0.04 3.15 3.05 2a3iA1 PHE 790 HB3 -0.13 0.14 0.00 -0.04 3.06 3.02 2a3iA1 PHE 790 HD2 -0.05 0.14 -0.17 -0.04 7.28 7.16 2a3iA1 PHE 790 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.23 2a3iA1 PHE 790 HZ 0.02 0.07 0.04 -0.04 7.32 7.40 2a3iA1 LYS 791 H 0.09 0.49 -0.36 -0.55 8.42 8.09 2a3iA1 LYS 791 HA -0.02 0.09 0.36 -0.75 4.32 4.00 2a3iA1 LYS 791 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2a3iA1 LYS 791 HB3 0.04 0.12 -0.05 -0.04 1.79 1.86 2a3iA1 LYS 791 HG2 0.02 -0.09 -0.11 -0.04 1.46 1.24 2a3iA1 LYS 791 HG3 -0.00 -0.06 -0.24 -0.04 1.46 1.12 2a3iA1 LYS 791 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2a3iA1 LYS 791 HD3 0.01 0.11 -0.29 -0.04 1.68 1.47 2a3iA1 LYS 791 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2a3iA1 LYS 791 HE3 0.00 -0.13 -0.08 -0.04 2.99 2.74 2a3iA1 ASN 792 H -0.04 0.52 -0.46 -0.55 8.53 8.00 2a3iA1 ASN 792 HA -0.04 0.14 0.71 -0.75 4.76 4.82 2a3iA1 ASN 792 HB2 -0.02 0.10 0.07 -0.04 2.88 2.98 2a3iA1 ASN 792 HB3 -0.02 -0.08 0.09 -0.04 2.79 2.73 2a3iA1 ASN 792 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2a3iA1 ASN 792 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 2a3iA1 LEU 793 H -0.19 0.42 -0.18 -0.55 8.37 7.89 2a3iA1 LEU 793 HA -0.07 -0.02 0.48 -0.75 4.35 3.98 2a3iA1 LEU 793 HB2 -0.45 0.20 0.08 -0.04 1.64 1.44 2a3iA1 LEU 793 HB3 -0.17 -0.14 0.03 -0.04 1.64 1.33 2a3iA1 LEU 793 HG -0.08 0.07 -0.02 -0.04 1.64 1.56 2a3iA1 LEU 793 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.80 2a3iA1 LEU 793 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 2a3iA1 PRO 794 HA -0.06 0.18 0.49 -0.51 4.44 4.54 2a3iA1 PRO 794 HB2 -0.04 -0.11 0.09 -0.04 2.28 2.18 2a3iA1 PRO 794 HB3 -0.04 0.14 0.15 -0.04 2.02 2.23 2a3iA1 PRO 794 HG2 -0.05 -0.21 0.12 -0.04 2.03 1.86 2a3iA1 PRO 794 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 2a3iA1 PRO 794 HD2 -0.05 0.03 0.25 -0.04 3.68 3.87 2a3iA1 PRO 794 HD3 -0.04 0.22 0.21 -0.04 3.65 4.00 2a3iA1 LEU 795 H -0.05 0.19 0.19 -0.55 8.37 8.15 2a3iA1 LEU 795 HA -0.06 0.18 0.39 -0.75 4.35 4.10 2a3iA1 LEU 795 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 2a3iA1 LEU 795 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.66 2a3iA1 LEU 795 HG -0.01 -0.03 -0.19 -0.04 1.64 1.36 2a3iA1 LEU 795 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 2a3iA1 LEU 795 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2a3iA1 GLU 796 H -0.04 0.08 -0.17 -0.55 8.60 7.93 2a3iA1 GLU 796 HA -0.02 0.11 0.40 -0.75 4.29 4.02 2a3iA1 GLU 796 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 2a3iA1 GLU 796 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.92 2a3iA1 GLU 796 HG2 -0.03 -0.01 -0.26 -0.04 2.34 2.00 2a3iA1 GLU 796 HG3 -0.02 0.05 0.03 -0.04 2.34 2.35 2a3iA1 ASP 797 H -0.05 0.20 -0.26 -0.55 8.40 7.74 2a3iA1 ASP 797 HA -0.03 0.08 0.59 -0.75 4.63 4.52 2a3iA1 ASP 797 HB2 -0.08 0.19 0.09 -0.04 2.71 2.87 2a3iA1 ASP 797 HB3 -0.05 0.06 0.03 -0.04 2.70 2.71 2a3iA1 GLN 798 H -0.12 0.47 -0.17 -0.55 8.47 8.11 2a3iA1 GLN 798 HA -0.10 0.06 0.40 -0.75 4.36 3.96 2a3iA1 GLN 798 HB2 -0.06 0.07 0.10 -0.04 2.15 2.22 2a3iA1 GLN 798 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.96 2a3iA1 GLN 798 HG2 -1.06 0.02 -0.05 -0.04 2.40 1.27 2a3iA1 GLN 798 HG3 -0.30 0.19 -0.23 -0.04 2.39 2.01 2a3iA1 GLN 798 HE21 -0.12 0.01 0.00 -0.04 6.97 6.82 2a3iA1 GLN 798 HE22 -0.57 0.37 -0.01 -0.04 7.69 7.44 2a3iA1 ILE 799 H 0.01 0.50 -0.14 -0.55 8.25 8.07 2a3iA1 ILE 799 HA 0.07 0.04 0.40 -0.75 4.18 3.93 2a3iA1 ILE 799 HB -0.01 0.06 0.13 -0.04 1.89 2.03 2a3iA1 ILE 799 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 2a3iA1 ILE 799 HG13 0.01 0.14 0.07 -0.04 1.21 1.39 2a3iA1 ILE 799 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2a3iA1 ILE 799 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2a3iA1 THR 800 H 0.01 0.38 -0.22 -0.55 8.28 7.89 2a3iA1 THR 800 HA -0.11 0.02 0.39 -0.75 4.39 3.94 2a3iA1 THR 800 HB 0.02 0.04 0.24 -0.04 4.32 4.57 2a3iA1 THR 800 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 2a3iA1 LEU 801 H 0.12 0.61 -0.09 -0.55 8.37 8.46 2a3iA1 LEU 801 HA 0.23 0.10 0.48 -0.75 4.35 4.41 2a3iA1 LEU 801 HB2 0.38 0.04 0.19 -0.04 1.64 2.21 2a3iA1 LEU 801 HB3 0.28 0.00 0.08 -0.04 1.64 1.97 2a3iA1 LEU 801 HG 0.05 -0.14 0.08 -0.04 1.64 1.59 2a3iA1 LEU 801 HD13 0.31 -0.04 -0.05 -0.04 0.93 1.11 2a3iA1 LEU 801 HD23 0.25 0.15 0.02 -0.04 0.89 1.27 2a3iA1 ILE 802 H 0.20 0.55 -0.15 -0.55 8.25 8.30 2a3iA1 ILE 802 HA 0.18 0.02 0.44 -0.75 4.18 4.07 2a3iA1 ILE 802 HB 0.12 0.01 0.04 -0.04 1.89 2.02 2a3iA1 ILE 802 HG12 0.12 0.00 -0.00 -0.04 1.49 1.57 2a3iA1 ILE 802 HG13 0.30 0.17 0.09 -0.04 1.21 1.73 2a3iA1 ILE 802 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.91 2a3iA1 ILE 802 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 2a3iA1 GLN 803 H 0.08 0.62 -0.11 -0.55 8.47 8.52 2a3iA1 GLN 803 HA 0.17 -0.04 0.45 -0.75 4.36 4.18 2a3iA1 GLN 803 HB2 -0.11 0.12 0.13 -0.04 2.15 2.25 2a3iA1 GLN 803 HB3 -0.04 -0.07 0.05 -0.04 2.02 1.93 2a3iA1 GLN 803 HG2 -0.04 -0.11 0.06 -0.04 2.40 2.27 2a3iA1 GLN 803 HG3 -0.01 0.26 0.11 -0.04 2.39 2.71 2a3iA1 GLN 803 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 2a3iA1 GLN 803 HE22 -0.06 -0.05 -0.03 -0.04 7.69 7.51 2a3iA1 TYR 804 H 0.19 0.48 -0.26 -0.55 8.29 8.15 2a3iA1 TYR 804 HA 0.14 0.03 0.56 -0.75 4.56 4.54 2a3iA1 TYR 804 HB2 0.07 0.20 0.17 -0.04 3.06 3.45 2a3iA1 TYR 804 HB3 0.06 -0.06 -0.07 -0.04 2.98 2.87 2a3iA1 TYR 804 HD2 0.05 0.04 -0.10 -0.04 7.15 7.10 2a3iA1 TYR 804 HE2 0.01 -0.07 -0.20 -0.04 6.85 6.55 2a3iA1 SER 805 H 0.24 0.49 -0.08 -0.55 8.46 8.57 2a3iA1 SER 805 HA 0.04 0.12 0.92 -0.75 4.49 4.82 2a3iA1 SER 805 HB2 0.03 -0.11 0.01 -0.04 3.95 3.84 2a3iA1 SER 805 HB3 0.09 0.11 0.10 -0.04 3.93 4.19 2a3iA1 TRP 806 H 0.42 0.44 -0.13 -0.55 7.97 8.15 2a3iA1 TRP 806 HA 0.05 0.03 0.33 -0.75 4.62 4.28 2a3iA1 TRP 806 HB2 0.06 -0.07 0.05 -0.04 3.23 3.23 2a3iA1 TRP 806 HB3 0.06 0.25 0.14 -0.04 3.23 3.64 2a3iA1 TRP 806 HD1 0.07 0.36 0.03 -0.04 7.22 7.63 2a3iA1 TRP 806 HE1 0.10 0.04 -0.03 -0.04 10.20 10.27 2a3iA1 TRP 806 HE3 0.06 -0.02 -0.21 -0.04 7.59 7.38 2a3iA1 TRP 806 HZ2 0.10 0.01 -0.05 -0.04 7.44 7.46 2a3iA1 TRP 806 HZ3 0.08 -0.01 -0.07 -0.04 7.13 7.08 2a3iA1 TRP 806 HH2 0.13 0.01 -0.05 -0.04 7.19 7.23 2a3iA1 MET 807 H -1.08 0.23 -0.26 -0.55 8.47 6.81 2a3iA1 MET 807 HA -0.89 0.06 0.42 -0.75 4.52 3.35 2a3iA1 MET 807 HB2 -1.42 0.03 0.03 -0.04 2.15 0.75 2a3iA1 MET 807 HB3 -0.58 0.07 0.03 -0.04 2.03 1.51 2a3iA1 MET 807 HG2 -0.37 0.02 -0.05 -0.04 2.63 2.19 2a3iA1 MET 807 HG3 -0.32 -0.02 -0.19 -0.04 2.56 1.99 2a3iA1 MET 807 HE3 -0.30 0.01 -0.15 -0.04 2.10 1.62 2a3iA1 SER 808 H -0.23 0.21 -0.24 -0.55 8.46 7.66 2a3iA1 SER 808 HA -0.12 0.01 0.40 -0.75 4.49 4.02 2a3iA1 SER 808 HB2 -0.13 0.01 0.08 -0.04 3.95 3.87 2a3iA1 SER 808 HB3 -0.10 0.18 0.10 -0.04 3.93 4.06 2a3iA1 LEU 809 H -0.04 0.62 -0.14 -0.55 8.37 8.27 2a3iA1 LEU 809 HA -0.02 0.03 0.43 -0.75 4.35 4.04 2a3iA1 LEU 809 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 2a3iA1 LEU 809 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2a3iA1 LEU 809 HG 0.02 0.14 -0.06 -0.04 1.64 1.70 2a3iA1 LEU 809 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 2a3iA1 LEU 809 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2a3iA1 SER 810 H 0.03 0.61 -0.12 -0.55 8.46 8.43 2a3iA1 SER 810 HA 0.08 0.02 0.37 -0.75 4.49 4.21 2a3iA1 SER 810 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 2a3iA1 SER 810 HB3 0.12 -0.06 0.01 -0.04 3.93 3.96 2a3iA1 SER 811 H -0.03 0.61 -0.17 -0.55 8.46 8.32 2a3iA1 SER 811 HA -0.02 -0.00 0.43 -0.75 4.49 4.14 2a3iA1 SER 811 HB2 -0.07 0.05 0.09 -0.04 3.95 3.98 2a3iA1 SER 811 HB3 -0.02 0.10 0.11 -0.04 3.93 4.08 2a3iA1 PHE 812 H 0.18 0.63 -0.12 -0.55 8.34 8.47 2a3iA1 PHE 812 HA 0.05 -0.01 0.40 -0.75 4.62 4.31 2a3iA1 PHE 812 HB2 -0.01 0.23 0.16 -0.04 3.15 3.50 2a3iA1 PHE 812 HB3 0.03 0.05 0.08 -0.04 3.06 3.19 2a3iA1 PHE 812 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 2a3iA1 PHE 812 HE2 0.06 0.02 -0.08 -0.04 7.38 7.34 2a3iA1 PHE 812 HZ 0.09 -0.02 -0.09 -0.04 7.32 7.26 2a3iA1 ALA 813 H 0.19 0.65 -0.15 -0.55 8.40 8.55 2a3iA1 ALA 813 HA 0.37 -0.01 0.39 -0.75 4.34 4.34 2a3iA1 ALA 813 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 2a3iA1 LEU 814 H 0.05 0.43 -0.34 -0.55 8.37 7.96 2a3iA1 LEU 814 HA -0.03 0.09 0.41 -0.75 4.35 4.07 2a3iA1 LEU 814 HB2 -0.10 0.05 0.09 -0.04 1.64 1.64 2a3iA1 LEU 814 HB3 -0.11 0.18 0.19 -0.04 1.64 1.86 2a3iA1 LEU 814 HG -0.32 -0.03 -0.36 -0.04 1.64 0.89 2a3iA1 LEU 814 HD13 -0.65 -0.02 -0.29 -0.04 0.93 -0.07 2a3iA1 LEU 814 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.25 2a3iA1 SER 815 H -0.10 0.56 -0.14 -0.55 8.46 8.23 2a3iA1 SER 815 HA -0.22 -0.03 0.43 -0.75 4.49 3.91 2a3iA1 SER 815 HB2 -0.58 0.15 0.08 -0.04 3.95 3.55 2a3iA1 SER 815 HB3 -0.91 -0.08 -0.13 -0.04 3.93 2.77 2a3iA1 TRP 816 H 0.22 0.50 -0.28 -0.55 7.97 7.86 2a3iA1 TRP 816 HA 0.26 0.01 0.43 -0.75 4.62 4.57 2a3iA1 TRP 816 HB2 -0.43 0.02 0.06 -0.04 3.23 2.84 2a3iA1 TRP 816 HB3 -0.18 0.15 0.18 -0.04 3.23 3.34 2a3iA1 TRP 816 HD1 -0.17 0.05 -0.13 -0.04 7.22 6.93 2a3iA1 TRP 816 HE1 -0.11 0.02 -0.06 -0.04 10.20 10.01 2a3iA1 TRP 816 HE3 -0.65 0.01 -0.07 -0.04 7.59 6.84 2a3iA1 TRP 816 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.44 2a3iA1 TRP 816 HZ3 -0.15 0.01 -0.37 -0.04 7.13 6.58 2a3iA1 TRP 816 HH2 0.11 -0.10 -0.28 -0.04 7.19 6.87 2a3iA1 ARG 817 H 0.12 0.69 -0.03 -0.55 8.46 8.68 2a3iA1 ARG 817 HA -0.15 -0.01 0.41 -0.75 4.34 3.83 2a3iA1 ARG 817 HB2 0.05 0.19 0.18 -0.04 1.90 2.28 2a3iA1 ARG 817 HB3 -0.13 -0.09 0.01 -0.04 1.80 1.54 2a3iA1 ARG 817 HG2 0.14 -0.09 0.03 -0.04 1.67 1.71 2a3iA1 ARG 817 HG3 0.17 0.23 0.09 -0.04 1.67 2.12 2a3iA1 ARG 817 HD2 0.12 -0.11 -0.04 -0.04 3.22 3.15 2a3iA1 ARG 817 HD3 0.12 -0.06 -0.02 -0.04 3.22 3.21 2a3iA1 SER 818 H -0.06 0.63 -0.20 -0.55 8.46 8.28 2a3iA1 SER 818 HA 0.02 -0.07 0.41 -0.75 4.49 4.10 2a3iA1 SER 818 HB2 -0.08 0.13 0.18 -0.04 3.95 4.13 2a3iA1 SER 818 HB3 -0.01 0.18 0.17 -0.04 3.93 4.24 2a3iA1 TYR 819 H -0.05 0.54 -0.27 -0.55 8.29 7.96 2a3iA1 TYR 819 HA -0.18 -0.06 0.46 -0.75 4.56 4.03 2a3iA1 TYR 819 HB2 -0.06 0.03 0.13 -0.04 3.06 3.12 2a3iA1 TYR 819 HB3 -0.28 0.17 0.29 -0.04 2.98 3.13 2a3iA1 TYR 819 HD2 -0.61 -0.03 -0.05 -0.04 7.15 6.42 2a3iA1 TYR 819 HE2 -0.26 0.07 -0.06 -0.04 6.85 6.55 2a3iA1 LYS 820 H -0.71 0.72 0.09 -0.55 8.42 7.97 2a3iA1 LYS 820 HA -0.91 0.06 0.43 -0.75 4.32 3.14 2a3iA1 LYS 820 HB2 -0.73 0.01 0.09 -0.04 1.87 1.20 2a3iA1 LYS 820 HB3 -0.72 -0.04 0.04 -0.04 1.79 1.03 2a3iA1 LYS 820 HG2 -2.05 0.26 0.07 -0.04 1.46 -0.30 2a3iA1 LYS 820 HG3 -1.19 -0.05 -0.02 -0.04 1.46 0.15 2a3iA1 LYS 820 HD2 -1.64 -0.01 -0.09 -0.04 1.69 -0.10 2a3iA1 LYS 820 HD3 -2.20 -0.01 -0.04 -0.04 1.68 -0.62 2a3iA1 LYS 820 HE2 -0.46 0.01 0.00 -0.04 2.99 2.50 2a3iA1 LYS 820 HE3 -0.28 -0.05 0.00 -0.04 2.99 2.62 2a3iA1 HIS 821 H -0.33 0.66 -0.09 -0.55 8.41 8.10 2a3iA1 HIS 821 HA -0.28 0.17 0.81 -0.75 4.63 4.58 2a3iA1 HIS 821 HB2 -0.83 0.14 0.07 -0.04 3.26 2.60 2a3iA1 HIS 821 HB3 -0.41 -0.07 0.01 -0.04 3.20 2.69 2a3iA1 HIS 821 HD2 -0.62 0.05 0.09 -0.04 6.97 6.45 2a3iA1 HIS 821 HE1 -0.12 -0.02 -0.02 -0.04 7.75 7.55 2a3iA1 THR 822 H -0.10 0.36 -0.09 -0.55 8.28 7.91 2a3iA1 THR 822 HA 0.05 0.26 0.93 -0.75 4.39 4.88 2a3iA1 THR 822 HB 0.26 -0.02 0.14 -0.04 4.32 4.66 2a3iA1 THR 822 HG23 0.31 0.01 -0.27 -0.04 1.22 1.23 2a3iA1 ASN 823 H -0.15 0.38 0.00 -0.55 8.53 8.21 2a3iA1 ASN 823 HA -0.09 0.15 0.40 -0.75 4.76 4.46 2a3iA1 ASN 823 HB2 -0.07 -0.05 -0.23 -0.04 2.88 2.49 2a3iA1 ASN 823 HB3 -0.05 0.09 0.18 -0.04 2.79 2.96 2a3iA1 ASN 823 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 2a3iA1 ASN 823 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.63 2a3iA1 SER 824 H -0.03 0.43 -0.14 -0.55 8.46 8.17 2a3iA1 SER 824 HA -0.01 0.00 0.07 -0.75 4.49 3.80 2a3iA1 SER 824 HB2 -0.04 0.19 -0.08 -0.04 3.95 3.98 2a3iA1 SER 824 HB3 -0.12 -0.08 -0.08 -0.04 3.93 3.61 2a3iA1 GLN 825 H -0.10 0.13 -0.19 -0.55 8.47 7.77 2a3iA1 GLN 825 HA -0.24 0.16 0.75 -0.75 4.36 4.28 2a3iA1 GLN 825 HB2 -0.44 0.03 0.08 -0.04 2.15 1.78 2a3iA1 GLN 825 HB3 -0.99 -0.12 0.04 -0.04 2.02 0.90 2a3iA1 GLN 825 HG2 -0.19 -0.05 -0.01 -0.04 2.40 2.10 2a3iA1 GLN 825 HG3 -0.13 0.23 -0.10 -0.04 2.39 2.35 2a3iA1 GLN 825 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.85 2a3iA1 GLN 825 HE22 -0.12 -0.03 0.01 -0.04 7.69 7.51 2a3iA1 PHE 826 H -0.01 0.08 0.04 -0.55 8.34 7.88 2a3iA1 PHE 826 HA -0.04 0.18 0.73 -0.75 4.62 4.73 2a3iA1 PHE 826 HB2 0.05 -0.04 -0.17 -0.04 3.15 2.95 2a3iA1 PHE 826 HB3 0.04 0.11 -0.06 -0.04 3.06 3.11 2a3iA1 PHE 826 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.23 2a3iA1 PHE 826 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 2a3iA1 PHE 826 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2a3iA1 LEU 827 H 0.19 0.54 0.17 -0.55 8.37 8.73 2a3iA1 LEU 827 HA -0.10 0.18 0.77 -0.75 4.35 4.45 2a3iA1 LEU 827 HB2 0.03 -0.06 0.18 -0.04 1.64 1.76 2a3iA1 LEU 827 HB3 -0.69 0.01 -0.01 -0.04 1.64 0.91 2a3iA1 LEU 827 HG -0.06 0.01 -0.19 -0.04 1.64 1.36 2a3iA1 LEU 827 HD13 -0.07 0.04 -0.04 -0.04 0.93 0.81 2a3iA1 LEU 827 HD23 -0.20 0.02 -0.16 -0.04 0.89 0.51 2a3iA1 TYR 828 H 0.03 0.26 -0.04 -0.55 8.29 7.99 2a3iA1 TYR 828 HA -0.04 0.07 0.55 -0.75 4.56 4.38 2a3iA1 TYR 828 HB2 -0.03 -0.00 -0.14 -0.04 3.06 2.85 2a3iA1 TYR 828 HB3 -0.09 -0.00 -0.16 -0.04 2.98 2.68 2a3iA1 TYR 828 HD2 -0.09 0.02 -0.24 -0.04 7.15 6.79 2a3iA1 TYR 828 HE2 -0.27 0.02 -0.13 -0.04 6.85 6.43 2a3iA1 PHE 829 H -0.01 0.35 0.23 -0.55 8.34 8.35 2a3iA1 PHE 829 HA -0.07 0.05 0.44 -0.75 4.62 4.28 2a3iA1 PHE 829 HB2 -0.23 0.14 0.18 -0.04 3.15 3.21 2a3iA1 PHE 829 HB3 -0.16 -0.03 0.01 -0.04 3.06 2.84 2a3iA1 PHE 829 HD2 -0.34 0.05 0.02 -0.04 7.28 6.96 2a3iA1 PHE 829 HE2 -0.81 -0.03 -0.04 -0.04 7.38 6.45 2a3iA1 PHE 829 HZ -0.44 -0.03 -0.06 -0.04 7.32 6.75 2a3iA1 ALA 830 H -0.20 0.49 0.05 -0.55 8.40 8.19 2a3iA1 ALA 830 HA -0.14 0.26 0.49 -0.75 4.34 4.19 2a3iA1 ALA 830 HB3 -0.10 0.00 0.02 -0.04 1.41 1.29 2a3iA1 PRO 831 HA -0.65 0.13 0.34 -0.51 4.44 3.76 2a3iA1 PRO 831 HB2 -0.20 0.05 -0.03 -0.04 2.28 2.06 2a3iA1 PRO 831 HB3 -0.13 0.09 0.06 -0.04 2.02 2.00 2a3iA1 PRO 831 HG2 -1.65 -0.10 0.00 -0.04 2.03 0.25 2a3iA1 PRO 831 HG3 -1.09 0.10 -0.06 -0.04 2.03 0.94 2a3iA1 PRO 831 HD2 -0.42 0.25 0.14 -0.04 3.68 3.61 2a3iA1 PRO 831 HD3 -0.19 0.19 0.06 -0.04 3.65 3.67 2a3iA1 ASP 832 H -0.21 -0.02 -0.41 -0.55 8.40 7.21 2a3iA1 ASP 832 HA 0.00 0.27 0.84 -0.75 4.63 4.99 2a3iA1 ASP 832 HB2 0.14 0.13 0.18 -0.04 2.71 3.11 2a3iA1 ASP 832 HB3 0.24 0.07 0.01 -0.04 2.70 2.97 2a3iA1 LEU 833 H -0.20 0.54 -0.37 -0.55 8.37 7.79 2a3iA1 LEU 833 HA -0.03 0.16 0.66 -0.75 4.35 4.38 2a3iA1 LEU 833 HB2 -0.04 -0.03 -0.18 -0.04 1.64 1.34 2a3iA1 LEU 833 HB3 -0.06 -0.05 0.09 -0.04 1.64 1.57 2a3iA1 LEU 833 HG -0.04 -0.04 -0.14 -0.04 1.64 1.39 2a3iA1 LEU 833 HD13 -0.40 0.01 -0.10 -0.04 0.93 0.41 2a3iA1 LEU 833 HD23 -0.25 0.01 -0.10 -0.04 0.89 0.52 2a3iA1 VAL 834 H -0.04 0.23 -0.04 -0.55 8.24 7.84 2a3iA1 VAL 834 HA 0.01 0.20 1.03 -0.75 4.13 4.61 2a3iA1 VAL 834 HB -0.14 -0.02 0.02 -0.04 2.12 1.94 2a3iA1 VAL 834 HG13 0.01 0.00 -0.33 -0.04 0.97 0.61 2a3iA1 VAL 834 HG23 -0.35 0.01 -0.20 -0.04 0.95 0.37 2a3iA1 PHE 835 H 0.35 0.68 0.29 -0.55 8.34 9.11 2a3iA1 PHE 835 HA 0.00 0.05 0.69 -0.75 4.62 4.60 2a3iA1 PHE 835 HB2 0.23 0.05 0.20 -0.04 3.15 3.59 2a3iA1 PHE 835 HB3 0.09 0.03 -0.08 -0.04 3.06 3.06 2a3iA1 PHE 835 HD2 0.05 -0.06 -0.29 -0.04 7.28 6.94 2a3iA1 PHE 835 HE2 -0.24 0.01 -0.14 -0.04 7.38 6.97 2a3iA1 PHE 835 HZ -0.30 0.03 -0.11 -0.04 7.32 6.90 2a3iA1 ASN 836 H -0.03 0.04 0.23 -0.55 8.53 8.23 2a3iA1 ASN 836 HA 0.34 0.30 0.80 -0.75 4.76 5.45 2a3iA1 ASN 836 HB2 0.15 -0.00 0.20 -0.04 2.88 3.19 2a3iA1 ASN 836 HB3 -0.08 0.15 0.04 -0.04 2.79 2.85 2a3iA1 ASN 836 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 2a3iA1 ASN 836 HD22 0.01 0.11 0.05 -0.04 7.74 7.86 2a3iA1 GLU 837 H 0.11 0.27 0.15 -0.55 8.60 8.59 2a3iA1 GLU 837 HA 0.04 0.10 0.35 -0.75 4.29 4.03 2a3iA1 GLU 837 HB2 0.08 0.09 0.16 -0.04 2.09 2.38 2a3iA1 GLU 837 HB3 0.11 -0.00 0.08 -0.04 1.99 2.13 2a3iA1 GLU 837 HG2 0.15 0.05 -0.01 -0.04 2.34 2.49 2a3iA1 GLU 837 HG3 0.20 -0.04 -0.01 -0.04 2.34 2.45 2a3iA1 GLU 838 H 0.05 0.10 -0.17 -0.55 8.60 8.04 2a3iA1 GLU 838 HA 0.14 0.12 0.43 -0.75 4.29 4.23 2a3iA1 GLU 838 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 2a3iA1 GLU 838 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 2a3iA1 GLU 838 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 2a3iA1 GLU 838 HG3 0.05 0.04 0.04 -0.04 2.34 2.42 2a3iA1 LYS 839 H -0.13 0.08 -0.14 -0.55 8.42 7.68 2a3iA1 LYS 839 HA -0.28 0.11 0.47 -0.75 4.32 3.86 2a3iA1 LYS 839 HB2 -0.55 -0.11 0.18 -0.04 1.87 1.35 2a3iA1 LYS 839 HB3 -1.78 0.05 -0.05 -0.04 1.79 -0.03 2a3iA1 LYS 839 HG2 -0.38 0.05 0.02 -0.04 1.46 1.11 2a3iA1 LYS 839 HG3 -0.24 -0.04 0.04 -0.04 1.46 1.18 2a3iA1 LYS 839 HD2 -0.24 0.10 0.03 -0.04 1.69 1.53 2a3iA1 LYS 839 HD3 -0.71 -0.01 -0.09 -0.04 1.68 0.82 2a3iA1 LYS 839 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 2a3iA1 LYS 839 HE3 -0.18 0.01 -0.04 -0.04 2.99 2.74 2a3iA1 MET 840 H -0.07 0.41 -0.27 -0.55 8.47 7.99 2a3iA1 MET 840 HA 0.16 0.02 0.31 -0.75 4.52 4.27 2a3iA1 MET 840 HB2 -0.01 0.19 0.12 -0.04 2.15 2.41 2a3iA1 MET 840 HB3 -0.14 -0.05 -0.03 -0.04 2.03 1.76 2a3iA1 MET 840 HG2 0.06 -0.04 -0.07 -0.04 2.63 2.54 2a3iA1 MET 840 HG3 0.19 0.02 -0.13 -0.04 2.56 2.60 2a3iA1 MET 840 HE3 -0.58 0.01 -0.14 -0.04 2.10 1.35 2a3iA1 HIS 841 H 0.08 0.41 -0.25 -0.55 8.41 8.10 2a3iA1 HIS 841 HA 0.13 -0.03 0.52 -0.75 4.63 4.49 2a3iA1 HIS 841 HB2 0.01 0.15 0.20 -0.04 3.26 3.58 2a3iA1 HIS 841 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.15 2a3iA1 HIS 841 HD2 -0.28 -0.04 0.02 -0.04 6.97 6.62 2a3iA1 HIS 841 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.53 2a3iA1 GLN 842 H 0.04 0.39 -0.05 -0.55 8.47 8.30 2a3iA1 GLN 842 HA 0.05 0.05 0.45 -0.75 4.36 4.15 2a3iA1 GLN 842 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.11 2a3iA1 GLN 842 HB3 -0.01 0.29 0.14 -0.04 2.02 2.40 2a3iA1 GLN 842 HG2 0.01 0.18 0.13 -0.04 2.40 2.67 2a3iA1 GLN 842 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 2a3iA1 GLN 842 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2a3iA1 GLN 842 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2a3iA1 SER 843 H 0.02 0.37 -0.46 -0.55 8.46 7.85 2a3iA1 SER 843 HA 0.07 0.06 0.40 -0.75 4.49 4.26 2a3iA1 SER 843 HB2 0.19 -0.02 0.02 -0.04 3.95 4.10 2a3iA1 SER 843 HB3 0.19 0.13 0.02 -0.04 3.93 4.23 2a3iA1 ALA 844 H 0.10 0.39 -0.44 -0.55 8.40 7.89 2a3iA1 ALA 844 HA 0.12 0.05 0.32 -0.75 4.34 4.07 2a3iA1 ALA 844 HB3 0.19 0.07 0.09 -0.04 1.41 1.72 2a3iA1 MET 845 H 0.04 0.14 -0.45 -0.55 8.47 7.66 2a3iA1 MET 845 HA -0.38 0.21 0.78 -0.75 4.52 4.37 2a3iA1 MET 845 HB2 -0.04 0.03 -0.08 -0.04 2.15 2.02 2a3iA1 MET 845 HB3 -0.20 -0.15 0.16 -0.04 2.03 1.80 2a3iA1 MET 845 HG2 -1.10 0.03 -0.06 -0.04 2.63 1.47 2a3iA1 MET 845 HG3 -0.08 0.18 -0.16 -0.04 2.56 2.46 2a3iA1 MET 845 HE3 -0.04 0.01 -0.07 -0.04 2.10 1.95 2a3iA1 TYR 846 H 0.12 0.19 -0.10 -0.55 8.29 7.95 2a3iA1 TYR 846 HA -0.07 0.07 0.28 -0.75 4.56 4.09 2a3iA1 TYR 846 HB2 -0.07 0.10 -0.02 -0.04 3.06 3.03 2a3iA1 TYR 846 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.96 2a3iA1 TYR 846 HD2 -0.34 -0.03 -0.28 -0.04 7.15 6.45 2a3iA1 TYR 846 HE2 -0.23 0.02 -0.05 -0.04 6.85 6.54 2a3iA1 GLU 847 H 0.11 0.16 -0.11 -0.55 8.60 8.21 2a3iA1 GLU 847 HA -0.02 0.08 0.38 -0.75 4.29 3.99 2a3iA1 GLU 847 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 2a3iA1 GLU 847 HB3 0.03 0.06 0.01 -0.04 1.99 2.04 2a3iA1 GLU 847 HG2 0.08 0.07 0.00 -0.04 2.34 2.45 2a3iA1 GLU 847 HG3 0.22 -0.02 0.00 -0.04 2.34 2.49 2a3iA1 LEU 848 H -0.12 0.14 -0.32 -0.55 8.37 7.52 2a3iA1 LEU 848 HA -0.08 0.07 0.44 -0.75 4.35 4.03 2a3iA1 LEU 848 HB2 -0.20 0.12 0.07 -0.04 1.64 1.60 2a3iA1 LEU 848 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 2a3iA1 LEU 848 HG -0.21 -0.07 -0.01 -0.04 1.64 1.31 2a3iA1 LEU 848 HD13 -0.32 0.02 0.01 -0.04 0.93 0.60 2a3iA1 LEU 848 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 2a3iA1 CYS 849 H -0.14 0.56 -0.12 -0.55 8.50 8.26 2a3iA1 CYS 849 HA -0.06 0.02 0.39 -0.75 4.58 4.18 2a3iA1 CYS 849 HB2 -0.21 0.16 0.12 -0.04 2.97 3.00 2a3iA1 CYS 849 HB3 -0.07 -0.05 -0.06 -0.04 2.97 2.74 2a3iA1 GLN 850 H -0.27 0.46 -0.23 -0.55 8.47 7.88 2a3iA1 GLN 850 HA -0.12 0.02 0.39 -0.75 4.36 3.90 2a3iA1 GLN 850 HB2 -0.18 0.11 0.17 -0.04 2.15 2.21 2a3iA1 GLN 850 HB3 -0.07 -0.00 -0.06 -0.04 2.02 1.84 2a3iA1 GLN 850 HG2 -0.75 0.02 -0.02 -0.04 2.40 1.60 2a3iA1 GLN 850 HG3 -0.12 -0.02 -0.03 -0.04 2.39 2.17 2a3iA1 GLN 850 HE21 0.09 0.03 -0.03 -0.04 6.97 7.02 2a3iA1 GLN 850 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 2a3iA1 GLY 851 H -0.09 0.43 -0.22 -0.55 8.43 8.02 2a3iA1 GLY 851 HA2 -0.05 0.03 0.41 -0.51 4.01 3.89 2a3iA1 GLY 851 HA3 -0.06 0.06 0.31 -0.51 4.01 3.82 2a3iA1 MET 852 H -0.08 0.51 -0.14 -0.55 8.47 8.22 2a3iA1 MET 852 HA -0.11 0.03 0.41 -0.75 4.52 4.11 2a3iA1 MET 852 HB2 -0.10 0.08 0.11 -0.04 2.15 2.20 2a3iA1 MET 852 HB3 -0.14 -0.02 0.00 -0.04 2.03 1.83 2a3iA1 MET 852 HG2 -0.08 -0.04 -0.01 -0.04 2.63 2.47 2a3iA1 MET 852 HG3 -0.07 0.18 0.04 -0.04 2.56 2.67 2a3iA1 MET 852 HE3 0.03 -0.01 -0.12 -0.04 2.10 1.95 2a3iA1 HIS 853 H -0.02 0.55 -0.27 -0.55 8.41 8.13 2a3iA1 HIS 853 HA -0.17 -0.00 0.36 -0.75 4.63 4.07 2a3iA1 HIS 853 HB2 -0.13 0.00 0.01 -0.04 3.26 3.10 2a3iA1 HIS 853 HB3 -0.13 0.11 0.13 -0.04 3.20 3.26 2a3iA1 HIS 853 HD2 -0.12 -0.04 -0.22 -0.04 6.97 6.55 2a3iA1 HIS 853 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.55 2a3iA1 GLN 854 H -0.10 0.56 -0.22 -0.55 8.47 8.17 2a3iA1 GLN 854 HA -0.25 0.00 0.40 -0.75 4.36 3.76 2a3iA1 GLN 854 HB2 -0.09 0.21 0.15 -0.04 2.15 2.38 2a3iA1 GLN 854 HB3 -0.09 -0.06 0.02 -0.04 2.02 1.84 2a3iA1 GLN 854 HG2 -0.04 0.29 0.07 -0.04 2.40 2.68 2a3iA1 GLN 854 HG3 -0.04 -0.06 -0.00 -0.04 2.39 2.24 2a3iA1 GLN 854 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2a3iA1 GLN 854 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2a3iA1 ILE 855 H -0.19 0.38 -0.35 -0.55 8.25 7.54 2a3iA1 ILE 855 HA -0.19 0.03 0.44 -0.75 4.18 3.71 2a3iA1 ILE 855 HB -0.28 0.19 0.12 -0.04 1.89 1.88 2a3iA1 ILE 855 HG12 -0.11 0.19 0.07 -0.04 1.49 1.60 2a3iA1 ILE 855 HG13 -0.06 -0.04 -0.02 -0.04 1.21 1.05 2a3iA1 ILE 855 HG23 -0.41 -0.02 -0.10 -0.04 0.93 0.36 2a3iA1 ILE 855 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 2a3iA1 SER 856 H -0.36 0.38 -0.18 -0.55 8.46 7.75 2a3iA1 SER 856 HA -0.64 0.02 0.40 -0.75 4.49 3.51 2a3iA1 SER 856 HB2 -0.30 0.21 0.12 -0.04 3.95 3.94 2a3iA1 SER 856 HB3 -0.18 -0.07 0.05 -0.04 3.93 3.68 2a3iA1 LEU 857 H -0.38 0.47 -0.23 -0.55 8.37 7.67 2a3iA1 LEU 857 HA -0.20 0.07 0.42 -0.75 4.35 3.89 2a3iA1 LEU 857 HB2 -0.23 0.16 0.16 -0.04 1.64 1.69 2a3iA1 LEU 857 HB3 -0.16 -0.07 0.02 -0.04 1.64 1.39 2a3iA1 LEU 857 HG -0.82 0.19 -0.01 -0.04 1.64 0.95 2a3iA1 LEU 857 HD13 -0.18 -0.03 -0.03 -0.04 0.93 0.65 2a3iA1 LEU 857 HD23 -0.19 -0.00 0.03 -0.04 0.89 0.68 2a3iA1 GLN 858 H -0.18 0.44 -0.24 -0.55 8.47 7.94 2a3iA1 GLN 858 HA -0.05 -0.00 0.43 -0.75 4.36 3.99 2a3iA1 GLN 858 HB2 -0.04 0.19 0.16 -0.04 2.15 2.42 2a3iA1 GLN 858 HB3 0.03 -0.07 0.01 -0.04 2.02 1.95 2a3iA1 GLN 858 HG2 -0.08 0.12 0.08 -0.04 2.40 2.48 2a3iA1 GLN 858 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.29 2a3iA1 GLN 858 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2a3iA1 GLN 858 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 2a3iA1 PHE 859 H -0.09 0.47 -0.25 -0.55 8.34 7.92 2a3iA1 PHE 859 HA -0.31 -0.05 0.35 -0.75 4.62 3.85 2a3iA1 PHE 859 HB2 -0.46 0.30 0.17 -0.04 3.15 3.12 2a3iA1 PHE 859 HB3 -1.31 -0.06 -0.04 -0.04 3.06 1.62 2a3iA1 PHE 859 HD2 -0.16 -0.02 -0.13 -0.04 7.28 6.93 2a3iA1 PHE 859 HE2 -0.09 -0.01 -0.12 -0.04 7.38 7.12 2a3iA1 PHE 859 HZ -1.77 -0.01 -0.07 -0.04 7.32 5.43 2a3iA1 VAL 860 H -0.14 0.41 -0.28 -0.55 8.24 7.67 2a3iA1 VAL 860 HA 0.00 0.03 0.51 -0.75 4.13 3.92 2a3iA1 VAL 860 HB -0.05 0.13 0.15 -0.04 2.12 2.31 2a3iA1 VAL 860 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2a3iA1 VAL 860 HG23 0.12 0.08 -0.09 -0.04 0.95 1.02 2a3iA1 ARG 861 H -0.06 0.52 -0.03 -0.55 8.46 8.34 2a3iA1 ARG 861 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2a3iA1 ARG 861 HB2 -0.03 0.01 0.11 -0.04 1.90 1.94 2a3iA1 ARG 861 HB3 -0.03 0.06 0.14 -0.04 1.80 1.93 2a3iA1 ARG 861 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.48 2a3iA1 ARG 861 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2a3iA1 ARG 861 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2a3iA1 ARG 861 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2a3iA1 LEU 862 H -0.05 0.41 -0.37 -0.55 8.37 7.82 2a3iA1 LEU 862 HA -0.00 0.11 0.67 -0.75 4.35 4.38 2a3iA1 LEU 862 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.57 2a3iA1 LEU 862 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 2a3iA1 LEU 862 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 2a3iA1 LEU 862 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2a3iA1 LEU 862 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2a3iA1 GLN 863 H -0.05 0.26 -0.36 -0.55 8.47 7.77 2a3iA1 GLN 863 HA 0.11 0.03 0.36 -0.75 4.36 4.10 2a3iA1 GLN 863 HB2 0.03 0.11 -0.17 -0.04 2.15 2.08 2a3iA1 GLN 863 HB3 0.07 -0.08 0.17 -0.04 2.02 2.13 2a3iA1 GLN 863 HG2 0.03 0.13 -0.14 -0.04 2.40 2.37 2a3iA1 GLN 863 HG3 0.03 -0.08 -0.04 -0.04 2.39 2.26 2a3iA1 GLN 863 HE21 0.10 -0.12 0.08 -0.04 6.97 6.98 2a3iA1 GLN 863 HE22 0.05 0.51 0.16 -0.04 7.69 8.38 2a3iA1 LEU 864 H -0.24 0.39 -0.03 -0.55 8.37 7.95 2a3iA1 LEU 864 HA -0.01 -0.00 0.29 -0.75 4.35 3.88 2a3iA1 LEU 864 HB2 -0.34 0.02 0.06 -0.04 1.64 1.33 2a3iA1 LEU 864 HB3 -0.36 -0.01 0.03 -0.04 1.64 1.25 2a3iA1 LEU 864 HG 0.07 0.06 -0.22 -0.04 1.64 1.51 2a3iA1 LEU 864 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.74 2a3iA1 LEU 864 HD23 -0.89 -0.01 -0.09 -0.04 0.89 -0.13 2a3iA1 THR 865 H 0.09 0.04 0.20 -0.55 8.28 8.07 2a3iA1 THR 865 HA 0.29 0.30 0.84 -0.75 4.39 5.07 2a3iA1 THR 865 HB 0.11 0.23 0.13 -0.04 4.32 4.75 2a3iA1 THR 865 HG23 0.07 -0.12 0.05 -0.04 1.22 1.18 2a3iA1 PHE 866 H 0.43 0.25 0.17 -0.55 8.34 8.64 2a3iA1 PHE 866 HA -0.38 0.11 0.35 -0.75 4.62 3.95 2a3iA1 PHE 866 HB2 0.26 0.08 0.14 -0.04 3.15 3.59 2a3iA1 PHE 866 HB3 0.09 -0.02 0.10 -0.04 3.06 3.19 2a3iA1 PHE 866 HD2 -0.16 -0.02 -0.03 -0.04 7.28 7.03 2a3iA1 PHE 866 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 2a3iA1 PHE 866 HZ 0.03 0.13 0.03 -0.04 7.32 7.47 2a3iA1 GLU 867 H 0.11 0.08 -0.21 -0.55 8.60 8.03 2a3iA1 GLU 867 HA -0.13 0.12 0.41 -0.75 4.29 3.93 2a3iA1 GLU 867 HB2 0.04 -0.04 0.09 -0.04 2.09 2.15 2a3iA1 GLU 867 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2a3iA1 GLU 867 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 2a3iA1 GLU 867 HG3 0.06 0.02 0.00 -0.04 2.34 2.38 2a3iA1 GLU 868 H 0.00 0.09 -0.14 -0.55 8.60 8.00 2a3iA1 GLU 868 HA -0.02 0.05 0.39 -0.75 4.29 3.95 2a3iA1 GLU 868 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2a3iA1 GLU 868 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2a3iA1 GLU 868 HG2 0.04 0.04 -0.05 -0.04 2.34 2.32 2a3iA1 GLU 868 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 2a3iA1 TYR 869 H -0.10 0.57 -0.22 -0.55 8.29 7.98 2a3iA1 TYR 869 HA -0.18 0.01 0.30 -0.75 4.56 3.93 2a3iA1 TYR 869 HB2 -0.76 0.01 -0.04 -0.04 3.06 2.23 2a3iA1 TYR 869 HB3 -1.00 0.07 0.11 -0.04 2.98 2.12 2a3iA1 TYR 869 HD2 -0.85 0.02 -0.06 -0.04 7.15 6.21 2a3iA1 TYR 869 HE2 -0.34 0.05 -0.15 -0.04 6.85 6.36 2a3iA1 THR 870 H -0.51 0.59 -0.11 -0.55 8.28 7.69 2a3iA1 THR 870 HA -0.60 0.04 0.37 -0.75 4.39 3.44 2a3iA1 THR 870 HB -0.19 -0.03 -0.03 -0.04 4.32 4.03 2a3iA1 THR 870 HG23 -0.94 0.10 0.01 -0.04 1.22 0.34 2a3iA1 ILE 871 H -0.16 0.43 -0.19 -0.55 8.25 7.78 2a3iA1 ILE 871 HA -0.02 0.02 0.47 -0.75 4.18 3.89 2a3iA1 ILE 871 HB -0.02 0.10 0.13 -0.04 1.89 2.05 2a3iA1 ILE 871 HG12 -0.03 0.22 0.08 -0.04 1.49 1.71 2a3iA1 ILE 871 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 2a3iA1 ILE 871 HG23 0.11 -0.03 -0.06 -0.04 0.93 0.91 2a3iA1 ILE 871 HD13 0.12 -0.03 -0.05 -0.04 0.88 0.87 2a3iA1 MET 872 H -0.13 0.62 -0.09 -0.55 8.47 8.33 2a3iA1 MET 872 HA -0.14 -0.00 0.39 -0.75 4.52 4.01 2a3iA1 MET 872 HB2 0.04 0.14 0.11 -0.04 2.15 2.40 2a3iA1 MET 872 HB3 -0.22 -0.05 -0.02 -0.04 2.03 1.70 2a3iA1 MET 872 HG2 -0.11 -0.04 -0.03 -0.04 2.63 2.41 2a3iA1 MET 872 HG3 -0.06 0.08 0.04 -0.04 2.56 2.58 2a3iA1 MET 872 HE3 0.10 0.01 -0.04 -0.04 2.10 2.12 2a3iA1 LYS 873 H -0.29 0.52 -0.28 -0.55 8.42 7.82 2a3iA1 LYS 873 HA -0.28 -0.01 0.35 -0.75 4.32 3.63 2a3iA1 LYS 873 HB2 -0.39 0.17 0.18 -0.04 1.87 1.79 2a3iA1 LYS 873 HB3 -0.23 -0.01 -0.06 -0.04 1.79 1.45 2a3iA1 LYS 873 HG2 -0.29 -0.06 0.02 -0.04 1.46 1.09 2a3iA1 LYS 873 HG3 -0.67 0.02 -0.04 -0.04 1.46 0.73 2a3iA1 LYS 873 HD2 -0.48 -0.03 -0.05 -0.04 1.69 1.08 2a3iA1 LYS 873 HD3 -0.78 0.02 -0.05 -0.04 1.68 0.82 2a3iA1 LYS 873 HE2 -1.70 0.03 -0.06 -0.04 2.99 1.22 2a3iA1 LYS 873 HE3 -0.99 -0.06 -0.04 -0.04 2.99 1.86 2a3iA1 VAL 874 H -0.07 0.43 -0.17 -0.55 8.24 7.88 2a3iA1 VAL 874 HA -0.04 0.01 0.37 -0.75 4.13 3.72 2a3iA1 VAL 874 HB -0.44 0.15 0.15 -0.04 2.12 1.95 2a3iA1 VAL 874 HG13 -1.21 -0.02 -0.08 -0.04 0.97 -0.38 2a3iA1 VAL 874 HG23 -0.21 0.06 0.08 -0.04 0.95 0.84 2a3iA1 LEU 875 H -0.15 0.50 -0.23 -0.55 8.37 7.95 2a3iA1 LEU 875 HA -0.06 0.00 0.34 -0.75 4.35 3.88 2a3iA1 LEU 875 HB2 -0.09 0.11 0.12 -0.04 1.64 1.73 2a3iA1 LEU 875 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 2a3iA1 LEU 875 HG -0.02 0.20 -0.03 -0.04 1.64 1.75 2a3iA1 LEU 875 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2a3iA1 LEU 875 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.80 2a3iA1 LEU 876 H -0.18 0.51 -0.29 -0.55 8.37 7.86 2a3iA1 LEU 876 HA -0.17 0.04 0.46 -0.75 4.35 3.92 2a3iA1 LEU 876 HB2 -0.22 0.17 0.14 -0.04 1.64 1.69 2a3iA1 LEU 876 HB3 -0.19 -0.11 -0.06 -0.04 1.64 1.23 2a3iA1 LEU 876 HG -0.53 0.17 -0.01 -0.04 1.64 1.23 2a3iA1 LEU 876 HD13 -0.87 -0.03 -0.11 -0.04 0.93 -0.12 2a3iA1 LEU 876 HD23 -0.35 -0.02 -0.00 -0.04 0.89 0.47 2a3iA1 LEU 877 H -0.04 0.49 -0.14 -0.55 8.37 8.14 2a3iA1 LEU 877 HA 0.05 -0.02 0.38 -0.75 4.35 4.00 2a3iA1 LEU 877 HB2 0.10 -0.04 0.09 -0.04 1.64 1.74 2a3iA1 LEU 877 HB3 -0.08 0.23 0.18 -0.04 1.64 1.93 2a3iA1 LEU 877 HG -0.08 -0.01 -0.19 -0.04 1.64 1.32 2a3iA1 LEU 877 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.80 2a3iA1 LEU 877 HD23 -0.97 -0.01 -0.02 -0.04 0.89 -0.15 2a3iA1 LEU 878 H -0.00 0.32 -0.56 -0.55 8.37 7.58 2a3iA1 LEU 878 HA 0.32 0.10 0.71 -0.75 4.35 4.72 2a3iA1 LEU 878 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 2a3iA1 LEU 878 HB3 0.11 -0.11 0.13 -0.04 1.64 1.73 2a3iA1 LEU 878 HG -0.07 0.33 -0.03 -0.04 1.64 1.82 2a3iA1 LEU 878 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 2a3iA1 LEU 878 HD23 0.28 -0.01 -0.16 -0.04 0.89 0.96 2a3iA1 SER 879 H 0.04 0.45 -0.48 -0.55 8.46 7.91 2a3iA1 SER 879 HA 0.00 0.13 0.75 -0.75 4.49 4.62 2a3iA1 SER 879 HB2 -0.14 -0.07 0.15 -0.04 3.95 3.86 2a3iA1 SER 879 HB3 -0.11 0.06 0.16 -0.04 3.93 3.99 2a3iA1 THR 880 H 0.03 0.26 -0.10 -0.55 8.28 7.93 2a3iA1 THR 880 HA -0.13 0.26 0.74 -0.75 4.39 4.50 2a3iA1 THR 880 HB -0.22 -0.02 -0.15 -0.04 4.32 3.89 2a3iA1 THR 880 HG23 0.08 0.03 -0.32 -0.04 1.22 0.96 2a3iA1 ILE 881 H -0.23 0.56 0.20 -0.55 8.25 8.24 2a3iA1 ILE 881 HA -0.12 0.17 0.83 -0.75 4.18 4.30 2a3iA1 ILE 881 HB -0.22 -0.07 0.05 -0.04 1.89 1.61 2a3iA1 ILE 881 HG12 -0.14 0.07 -0.01 -0.04 1.49 1.37 2a3iA1 ILE 881 HG13 -0.13 0.16 -0.24 -0.04 1.21 0.96 2a3iA1 ILE 881 HG23 -0.61 -0.02 -0.21 -0.04 0.93 0.06 2a3iA1 ILE 881 HD13 -0.12 -0.04 -0.04 -0.04 0.88 0.64 2a3iA1 PRO 882 HA 0.07 0.22 0.46 -0.51 4.44 4.69 2a3iA1 PRO 882 HB2 0.01 0.10 -0.11 -0.04 2.28 2.25 2a3iA1 PRO 882 HB3 0.08 0.02 0.05 -0.04 2.02 2.13 2a3iA1 PRO 882 HG2 0.05 0.03 -0.04 -0.04 2.03 2.02 2a3iA1 PRO 882 HG3 0.27 0.05 -0.03 -0.04 2.03 2.28 2a3iA1 PRO 882 HD2 -0.06 -0.01 -0.09 -0.04 3.68 3.47 2a3iA1 PRO 882 HD3 0.08 0.15 0.11 -0.04 3.65 3.94 2a3iA1 LYS 883 H 0.01 0.51 0.31 -0.55 8.42 8.69 2a3iA1 LYS 883 HA -0.04 0.08 0.35 -0.75 4.32 3.96 2a3iA1 LYS 883 HB2 -0.00 0.17 0.20 -0.04 1.87 2.20 2a3iA1 LYS 883 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.68 2a3iA1 LYS 883 HG2 -0.02 -0.07 0.09 -0.04 1.46 1.43 2a3iA1 LYS 883 HG3 -0.02 0.16 0.02 -0.04 1.46 1.58 2a3iA1 LYS 883 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2a3iA1 LYS 883 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2a3iA1 LYS 883 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2a3iA1 LYS 883 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2a3iA1 ASP 884 H -0.00 0.04 -0.32 -0.55 8.40 7.57 2a3iA1 ASP 884 HA -0.01 0.17 0.72 -0.75 4.63 4.76 2a3iA1 ASP 884 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 2a3iA1 ASP 884 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.80 2a3iA1 GLY 885 H -0.03 0.53 -0.56 -0.55 8.43 7.82 2a3iA1 GLY 885 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 2a3iA1 GLY 885 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 2a3iA1 LEU 886 H -0.10 0.02 0.11 -0.55 8.37 7.86 2a3iA1 LEU 886 HA -0.05 0.20 0.60 -0.75 4.35 4.33 2a3iA1 LEU 886 HB2 -0.10 -0.06 -0.09 -0.04 1.64 1.36 2a3iA1 LEU 886 HB3 -0.07 -0.19 0.11 -0.04 1.64 1.44 2a3iA1 LEU 886 HG -0.31 0.01 -0.00 -0.04 1.64 1.30 2a3iA1 LEU 886 HD13 -0.62 0.02 -0.01 -0.04 0.93 0.28 2a3iA1 LEU 886 HD23 -0.09 0.03 0.05 -0.04 0.89 0.84 2a3iA1 LYS 887 H -0.03 0.10 0.13 -0.55 8.42 8.06 2a3iA1 LYS 887 HA -0.01 0.19 0.52 -0.75 4.32 4.26 2a3iA1 LYS 887 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 2a3iA1 LYS 887 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.80 2a3iA1 LYS 887 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 2a3iA1 LYS 887 HG3 -0.02 0.05 -0.42 -0.04 1.46 1.03 2a3iA1 LYS 887 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 2a3iA1 LYS 887 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 2a3iA1 LYS 887 HE2 -0.01 0.04 0.02 -0.04 2.99 2.99 2a3iA1 LYS 887 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 2a3iA1 SER 888 H -0.01 0.07 -0.10 -0.55 8.46 7.87 2a3iA1 SER 888 HA 0.01 0.25 0.83 -0.75 4.49 4.82 2a3iA1 SER 888 HB2 0.01 0.01 0.19 -0.04 3.95 4.11 2a3iA1 SER 888 HB3 0.02 -0.06 0.19 -0.04 3.93 4.03 2a3iA1 GLN 889 H 0.02 0.44 -0.38 -0.55 8.47 8.00 2a3iA1 GLN 889 HA 0.07 0.03 0.35 -0.75 4.36 4.06 2a3iA1 GLN 889 HB2 0.00 0.18 0.08 -0.04 2.15 2.38 2a3iA1 GLN 889 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2a3iA1 GLN 889 HG2 0.02 0.11 -0.02 -0.04 2.40 2.48 2a3iA1 GLN 889 HG3 0.07 -0.01 -0.19 -0.04 2.39 2.23 2a3iA1 GLN 889 HE21 0.05 0.08 -0.01 -0.04 6.97 7.05 2a3iA1 GLN 889 HE22 0.11 0.03 -0.03 -0.04 7.69 7.76 2a3iA1 ALA 890 H 0.04 0.16 -0.09 -0.55 8.40 7.97 2a3iA1 ALA 890 HA 0.05 0.10 0.39 -0.75 4.34 4.12 2a3iA1 ALA 890 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2a3iA1 ALA 891 H 0.05 0.10 -0.30 -0.55 8.40 7.70 2a3iA1 ALA 891 HA 0.02 0.06 0.43 -0.75 4.34 4.10 2a3iA1 ALA 891 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2a3iA1 PHE 892 H 0.20 0.40 -0.19 -0.55 8.34 8.20 2a3iA1 PHE 892 HA 0.03 0.03 0.41 -0.75 4.62 4.33 2a3iA1 PHE 892 HB2 0.01 -0.05 0.08 -0.04 3.15 3.14 2a3iA1 PHE 892 HB3 0.01 0.12 0.23 -0.04 3.06 3.38 2a3iA1 PHE 892 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 2a3iA1 PHE 892 HE2 0.02 0.03 -0.05 -0.04 7.38 7.35 2a3iA1 PHE 892 HZ -0.01 0.35 -0.04 -0.04 7.32 7.58 2a3iA1 GLU 893 H 0.17 0.61 -0.00 -0.55 8.60 8.83 2a3iA1 GLU 893 HA -0.19 0.04 0.37 -0.75 4.29 3.76 2a3iA1 GLU 893 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 2a3iA1 GLU 893 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 2a3iA1 GLU 893 HG2 0.10 0.02 0.02 -0.04 2.34 2.44 2a3iA1 GLU 893 HG3 0.28 0.00 0.04 -0.04 2.34 2.62 2a3iA1 GLU 894 H -0.03 0.44 -0.29 -0.55 8.60 8.18 2a3iA1 GLU 894 HA -0.04 0.02 0.45 -0.75 4.29 3.96 2a3iA1 GLU 894 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2a3iA1 GLU 894 HB3 -0.02 0.11 0.16 -0.04 1.99 2.20 2a3iA1 GLU 894 HG2 -0.04 -0.01 -0.20 -0.04 2.34 2.06 2a3iA1 GLU 894 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 2a3iA1 MET 895 H -0.08 0.54 -0.08 -0.55 8.47 8.31 2a3iA1 MET 895 HA -0.04 -0.01 0.43 -0.75 4.52 4.14 2a3iA1 MET 895 HB2 -0.09 0.14 0.15 -0.04 2.15 2.32 2a3iA1 MET 895 HB3 0.11 -0.05 0.00 -0.04 2.03 2.05 2a3iA1 MET 895 HG2 0.02 -0.11 0.02 -0.04 2.63 2.52 2a3iA1 MET 895 HG3 -0.01 0.34 0.14 -0.04 2.56 2.99 2a3iA1 MET 895 HE3 0.17 -0.02 -0.13 -0.04 2.10 2.08 2a3iA1 ARG 896 H -0.31 0.68 -0.05 -0.55 8.46 8.23 2a3iA1 ARG 896 HA -0.02 0.02 0.42 -0.75 4.34 4.01 2a3iA1 ARG 896 HB2 -0.74 0.04 0.08 -0.04 1.90 1.24 2a3iA1 ARG 896 HB3 -0.36 0.05 0.09 -0.04 1.80 1.54 2a3iA1 ARG 896 HG2 -0.08 -0.06 -0.16 -0.04 1.67 1.33 2a3iA1 ARG 896 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.54 2a3iA1 ARG 896 HD2 -0.14 0.12 0.05 -0.04 3.22 3.21 2a3iA1 ARG 896 HD3 -0.13 -0.08 -0.03 -0.04 3.22 2.94 2a3iA1 THR 897 H -0.09 0.53 -0.23 -0.55 8.28 7.95 2a3iA1 THR 897 HA 0.01 0.02 0.44 -0.75 4.39 4.11 2a3iA1 THR 897 HB -0.04 0.14 0.21 -0.04 4.32 4.59 2a3iA1 THR 897 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 2a3iA1 ASN 898 H -0.05 0.54 -0.18 -0.55 8.53 8.29 2a3iA1 ASN 898 HA -0.07 -0.01 0.43 -0.75 4.76 4.36 2a3iA1 ASN 898 HB2 -0.17 0.17 0.22 -0.04 2.88 3.06 2a3iA1 ASN 898 HB3 -0.22 -0.07 0.03 -0.04 2.79 2.48 2a3iA1 ASN 898 HD21 -0.06 -0.09 -0.02 -0.04 7.03 6.82 2a3iA1 ASN 898 HD22 -0.08 0.01 -0.08 -0.04 7.74 7.54 2a3iA1 TYR 899 H 0.05 0.55 -0.16 -0.55 8.29 8.19 2a3iA1 TYR 899 HA -0.01 -0.03 0.49 -0.75 4.56 4.25 2a3iA1 TYR 899 HB2 -0.04 0.15 0.14 -0.04 3.06 3.27 2a3iA1 TYR 899 HB3 -0.01 -0.02 -0.01 -0.04 2.98 2.90 2a3iA1 TYR 899 HD2 -0.04 0.04 -0.01 -0.04 7.15 7.09 2a3iA1 TYR 899 HE2 -0.04 -0.01 0.02 -0.04 6.85 6.77 2a3iA1 ILE 900 H 0.11 0.49 -0.29 -0.55 8.25 8.02 2a3iA1 ILE 900 HA 0.18 0.02 0.47 -0.75 4.18 4.10 2a3iA1 ILE 900 HB 0.13 0.15 0.21 -0.04 1.89 2.33 2a3iA1 ILE 900 HG12 0.38 -0.07 0.01 -0.04 1.49 1.76 2a3iA1 ILE 900 HG13 0.16 0.40 0.10 -0.04 1.21 1.84 2a3iA1 ILE 900 HG23 0.31 -0.03 -0.08 -0.04 0.93 1.09 2a3iA1 ILE 900 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.95 2a3iA1 LYS 901 H 0.03 0.65 0.01 -0.55 8.42 8.55 2a3iA1 LYS 901 HA -0.03 0.00 0.41 -0.75 4.32 3.95 2a3iA1 LYS 901 HB2 -0.04 0.15 0.18 -0.04 1.87 2.12 2a3iA1 LYS 901 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2a3iA1 LYS 901 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 2a3iA1 LYS 901 HG3 -0.01 0.25 0.07 -0.04 1.46 1.72 2a3iA1 LYS 901 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 2a3iA1 LYS 901 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 2a3iA1 LYS 901 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2a3iA1 LYS 901 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 2a3iA1 GLU 902 H 0.00 0.59 -0.27 -0.55 8.60 8.38 2a3iA1 GLU 902 HA -0.01 -0.02 0.43 -0.75 4.29 3.94 2a3iA1 GLU 902 HB2 -0.08 0.16 0.18 -0.04 2.09 2.31 2a3iA1 GLU 902 HB3 0.07 0.19 0.16 -0.04 1.99 2.37 2a3iA1 GLU 902 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2a3iA1 GLU 902 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 2a3iA1 LEU 903 H 0.11 0.55 -0.20 -0.55 8.37 8.28 2a3iA1 LEU 903 HA 0.08 -0.06 0.43 -0.75 4.35 4.04 2a3iA1 LEU 903 HB2 0.08 0.06 0.12 -0.04 1.64 1.86 2a3iA1 LEU 903 HB3 0.26 0.19 0.15 -0.04 1.64 2.20 2a3iA1 LEU 903 HG 0.19 -0.04 -0.12 -0.04 1.64 1.63 2a3iA1 LEU 903 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 2a3iA1 LEU 903 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.57 2a3iA1 ARG 904 H 0.10 0.50 -0.24 -0.55 8.46 8.26 2a3iA1 ARG 904 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 2a3iA1 ARG 904 HB2 -0.47 -0.02 0.10 -0.04 1.90 1.46 2a3iA1 ARG 904 HB3 -0.11 0.24 0.22 -0.04 1.80 2.11 2a3iA1 ARG 904 HG2 -0.24 -0.04 -0.02 -0.04 1.67 1.33 2a3iA1 ARG 904 HG3 -0.10 0.01 -0.25 -0.04 1.67 1.28 2a3iA1 ARG 904 HD2 -0.14 -0.03 -0.04 -0.04 3.22 2.97 2a3iA1 ARG 904 HD3 -0.22 -0.01 0.06 -0.04 3.22 3.02 2a3iA1 LYS 905 H 0.02 0.45 -0.24 -0.55 8.42 8.09 2a3iA1 LYS 905 HA 0.02 0.03 0.43 -0.75 4.32 4.05 2a3iA1 LYS 905 HB2 0.01 0.19 0.24 -0.04 1.87 2.27 2a3iA1 LYS 905 HB3 0.02 -0.08 -0.01 -0.04 1.79 1.67 2a3iA1 LYS 905 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 2a3iA1 LYS 905 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.46 2a3iA1 LYS 905 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 2a3iA1 LYS 905 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2a3iA1 LYS 905 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2a3iA1 LYS 905 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2a3iA1 MET 906 H 0.05 0.53 -0.02 -0.55 8.47 8.48 2a3iA1 MET 906 HA 0.04 -0.02 0.44 -0.75 4.52 4.23 2a3iA1 MET 906 HB2 0.05 0.14 0.15 -0.04 2.15 2.45 2a3iA1 MET 906 HB3 0.04 -0.13 -0.02 -0.04 2.03 1.87 2a3iA1 MET 906 HG2 0.03 0.22 0.06 -0.04 2.63 2.91 2a3iA1 MET 906 HG3 0.02 -0.01 -0.11 -0.04 2.56 2.42 2a3iA1 MET 906 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 2a3iA1 VAL 907 H 0.11 0.72 -0.11 -0.55 8.24 8.42 2a3iA1 VAL 907 HA 0.09 -0.03 0.33 -0.75 4.13 3.78 2a3iA1 VAL 907 HB 0.22 -0.01 0.06 -0.04 2.12 2.35 2a3iA1 VAL 907 HG13 0.19 0.02 -0.03 -0.04 0.97 1.10 2a3iA1 VAL 907 HG23 0.20 -0.04 0.05 -0.04 0.95 1.12 2a3iA1 THR 908 H 0.07 0.28 -0.80 -0.55 8.28 7.28 2a3iA1 THR 908 HA 0.05 0.05 0.59 -0.75 4.39 4.34 2a3iA1 THR 908 HB 0.05 0.19 0.11 -0.04 4.32 4.63 2a3iA1 THR 908 HG23 0.03 -0.04 -0.04 -0.04 1.22 1.12 2a3iA1 LYS 909 H 0.04 0.21 -0.13 -0.55 8.42 8.00 2a3iA1 LYS 909 HA 0.02 0.01 0.36 -0.75 4.32 3.97 2a3iA1 LYS 909 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2a3iA1 LYS 909 HB3 0.04 0.09 0.34 -0.04 1.79 2.22 2a3iA1 LYS 909 HG2 0.03 0.12 -0.06 -0.04 1.46 1.51 2a3iA1 LYS 909 HG3 0.03 -0.01 0.01 -0.04 1.46 1.44 2a3iA1 LYS 909 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 2a3iA1 LYS 909 HD3 0.04 -0.07 0.09 -0.04 1.68 1.71 2a3iA1 LYS 909 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 2a3iA1 LYS 909 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2a3iA1 CYS 910 H 0.04 0.01 0.10 -0.55 8.50 8.10 2a3iA1 CYS 910 HA 0.03 -0.08 0.38 -0.75 4.58 4.15 2a3iA1 CYS 910 HB2 0.05 -0.17 0.14 -0.04 2.97 2.95 2a3iA1 CYS 910 HB3 0.04 0.06 0.04 -0.04 2.97 3.07 2a3iA1 PRO 911 HA 0.00 0.00 0.66 -0.51 4.44 4.60 2a3iA1 PRO 911 HB2 -0.02 -0.01 0.33 -0.04 2.28 2.54 2a3iA1 PRO 911 HB3 0.01 -0.13 0.13 -0.04 2.02 1.99 2a3iA1 PRO 911 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 2a3iA1 PRO 911 HG3 0.03 0.03 0.21 -0.04 2.03 2.27 2a3iA1 PRO 911 HD2 0.04 -0.06 -1.05 -0.04 3.68 2.56 2a3iA1 PRO 911 HD3 0.04 -0.08 -0.07 -0.04 3.65 3.49 2a3iA1 ASN 912 H -0.04 0.55 0.24 -0.55 8.53 8.73 2a3iA1 ASN 912 HA -0.05 0.11 0.30 -0.75 4.76 4.36 2a3iA1 ASN 912 HB2 -0.04 -0.17 0.24 -0.04 2.88 2.87 2a3iA1 ASN 912 HB3 -0.02 0.49 0.46 -0.04 2.79 3.68 2a3iA1 ASN 912 HD21 -0.02 -0.07 -0.13 -0.04 7.03 6.77 2a3iA1 ASN 912 HD22 -0.02 0.31 -0.41 -0.04 7.74 7.58 2a3iA1 ASN 913 H -0.08 0.13 0.10 -0.55 8.53 8.14 2a3iA1 ASN 913 HA -0.12 -0.02 0.41 -0.75 4.76 4.28 2a3iA1 ASN 913 HB2 -0.08 0.16 -0.10 -0.04 2.88 2.82 2a3iA1 ASN 913 HB3 -0.10 -0.11 0.15 -0.04 2.79 2.68 2a3iA1 ASN 913 HD21 -0.04 0.03 -0.00 -0.04 7.03 6.98 2a3iA1 ASN 913 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 2a3iA1 SER 914 H -0.25 0.10 -0.01 -0.55 8.46 7.76 2a3iA1 SER 914 HA -0.71 0.11 0.22 -0.75 4.49 3.36 2a3iA1 SER 914 HB2 -0.57 -0.02 0.01 -0.04 3.95 3.32 2a3iA1 SER 914 HB3 -0.87 0.05 0.05 -0.04 3.93 3.12 2a3iA1 GLY 915 H -0.33 -0.02 -0.40 -0.55 8.43 7.13 2a3iA1 GLY 915 HA2 -0.30 -0.02 0.41 -0.51 4.01 3.58 2a3iA1 GLY 915 HA3 -0.16 0.01 0.33 -0.51 4.01 3.68 2a3iA1 GLN 916 H -0.13 0.38 0.09 -0.55 8.47 8.26 2a3iA1 GLN 916 HA 0.01 -0.09 0.75 -0.75 4.36 4.27 2a3iA1 GLN 916 HB2 -0.00 0.02 0.18 -0.04 2.15 2.30 2a3iA1 GLN 916 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 2a3iA1 GLN 916 HG2 -0.07 -0.06 0.19 -0.04 2.40 2.41 2a3iA1 GLN 916 HG3 -0.05 0.20 0.22 -0.04 2.39 2.72 2a3iA1 GLN 916 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 2a3iA1 GLN 916 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.68 2a3iA1 SER 917 H 0.08 0.03 0.16 -0.55 8.46 8.19 2a3iA1 SER 917 HA 0.13 0.18 0.50 -0.75 4.49 4.54 2a3iA1 SER 917 HB2 -0.18 0.13 -0.07 -0.04 3.95 3.79 2a3iA1 SER 917 HB3 0.16 -0.07 -0.09 -0.04 3.93 3.89 2a3iA1 TRP 918 H 0.21 0.58 0.24 -0.55 7.97 8.46 2a3iA1 TRP 918 HA 0.06 0.09 0.50 -0.75 4.62 4.51 2a3iA1 TRP 918 HB2 0.03 0.09 0.31 -0.04 3.23 3.62 2a3iA1 TRP 918 HB3 0.04 -0.02 0.06 -0.04 3.23 3.27 2a3iA1 TRP 918 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 2a3iA1 TRP 918 HE1 -0.00 -0.02 -0.03 -0.04 10.20 10.10 2a3iA1 TRP 918 HE3 -0.01 -0.10 -0.25 -0.04 7.59 7.19 2a3iA1 TRP 918 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 2a3iA1 TRP 918 HZ3 -0.05 0.05 -0.07 -0.04 7.13 7.02 2a3iA1 TRP 918 HH2 -0.03 -0.00 -0.02 -0.04 7.19 7.09 2a3iA1 GLN 919 H 0.25 0.37 0.24 -0.55 8.47 8.77 2a3iA1 GLN 919 HA 0.19 0.08 0.45 -0.75 4.36 4.32 2a3iA1 GLN 919 HB2 0.10 0.06 0.16 -0.04 2.15 2.42 2a3iA1 GLN 919 HB3 0.10 -0.04 0.22 -0.04 2.02 2.25 2a3iA1 GLN 919 HG2 0.11 -0.03 -0.23 -0.04 2.40 2.22 2a3iA1 GLN 919 HG3 0.06 0.00 0.01 -0.04 2.39 2.42 2a3iA1 GLN 919 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 2a3iA1 GLN 919 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 2a3iA1 ARG 920 H 0.17 0.07 -0.21 -0.55 8.46 7.94 2a3iA1 ARG 920 HA 0.11 0.07 0.43 -0.75 4.34 4.19 2a3iA1 ARG 920 HB2 0.09 0.02 -0.01 -0.04 1.90 1.96 2a3iA1 ARG 920 HB3 0.14 0.13 0.03 -0.04 1.80 2.07 2a3iA1 ARG 920 HG2 0.07 -0.08 -0.10 -0.04 1.67 1.52 2a3iA1 ARG 920 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 2a3iA1 ARG 920 HD2 0.05 0.06 -0.02 -0.04 3.22 3.27 2a3iA1 ARG 920 HD3 0.07 0.09 0.01 -0.04 3.22 3.35 2a3iA1 PHE 921 H 0.34 0.58 -0.24 -0.55 8.34 8.47 2a3iA1 PHE 921 HA 0.03 -0.00 0.37 -0.75 4.62 4.26 2a3iA1 PHE 921 HB2 0.11 0.12 0.14 -0.04 3.15 3.47 2a3iA1 PHE 921 HB3 0.13 0.13 0.14 -0.04 3.06 3.41 2a3iA1 PHE 921 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2a3iA1 PHE 921 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.26 2a3iA1 PHE 921 HZ -0.05 0.00 -0.04 -0.04 7.32 7.20 2a3iA1 TYR 922 H 0.36 0.36 -0.33 -0.55 8.29 8.14 2a3iA1 TYR 922 HA 0.09 0.02 0.42 -0.75 4.56 4.33 2a3iA1 TYR 922 HB2 0.15 0.02 0.12 -0.04 3.06 3.30 2a3iA1 TYR 922 HB3 0.09 0.20 0.20 -0.04 2.98 3.43 2a3iA1 TYR 922 HD2 0.07 0.04 -0.07 -0.04 7.15 7.15 2a3iA1 TYR 922 HE2 -0.15 -0.01 -0.04 -0.04 6.85 6.61 2a3iA1 GLN 923 H 0.17 0.50 -0.08 -0.55 8.47 8.51 2a3iA1 GLN 923 HA -0.14 0.00 0.40 -0.75 4.36 3.87 2a3iA1 GLN 923 HB2 0.05 0.09 0.14 -0.04 2.15 2.39 2a3iA1 GLN 923 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2a3iA1 GLN 923 HG2 0.18 -0.06 0.02 -0.04 2.40 2.50 2a3iA1 GLN 923 HG3 0.22 0.32 0.11 -0.04 2.39 3.00 2a3iA1 GLN 923 HE21 0.05 0.01 -0.05 -0.04 6.97 6.95 2a3iA1 GLN 923 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 2a3iA1 LEU 924 H -0.08 0.69 -0.14 -0.55 8.37 8.30 2a3iA1 LEU 924 HA -0.06 0.03 0.44 -0.75 4.35 4.00 2a3iA1 LEU 924 HB2 -0.22 0.10 0.13 -0.04 1.64 1.60 2a3iA1 LEU 924 HB3 -0.14 -0.06 -0.00 -0.04 1.64 1.41 2a3iA1 LEU 924 HG -0.01 0.30 0.05 -0.04 1.64 1.93 2a3iA1 LEU 924 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2a3iA1 LEU 924 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2a3iA1 THR 925 H -0.43 0.63 -0.08 -0.55 8.28 7.85 2a3iA1 THR 925 HA -0.63 0.03 0.46 -0.75 4.39 3.49 2a3iA1 THR 925 HB -0.77 -0.10 0.05 -0.04 4.32 3.47 2a3iA1 THR 925 HG23 -1.39 0.02 0.04 -0.04 1.22 -0.15 2a3iA1 LYS 926 H -0.27 0.46 -0.40 -0.55 8.42 7.66 2a3iA1 LYS 926 HA -0.01 -0.03 0.45 -0.75 4.32 3.97 2a3iA1 LYS 926 HB2 -0.84 0.21 0.12 -0.04 1.87 1.32 2a3iA1 LYS 926 HB3 -0.28 0.12 0.09 -0.04 1.79 1.67 2a3iA1 LYS 926 HG2 -0.30 -0.01 -0.02 -0.04 1.46 1.10 2a3iA1 LYS 926 HG3 -0.15 -0.04 -0.00 -0.04 1.46 1.23 2a3iA1 LYS 926 HD2 -0.25 -0.05 0.03 -0.04 1.69 1.37 2a3iA1 LYS 926 HD3 -0.97 0.02 -0.01 -0.04 1.68 0.68 2a3iA1 LYS 926 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.87 2a3iA1 LYS 926 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.89 2a3iA1 LEU 927 H -0.10 0.43 -0.25 -0.55 8.37 7.91 2a3iA1 LEU 927 HA 0.00 0.00 0.46 -0.75 4.35 4.06 2a3iA1 LEU 927 HB2 0.01 0.12 0.14 -0.04 1.64 1.88 2a3iA1 LEU 927 HB3 0.04 0.14 0.17 -0.04 1.64 1.95 2a3iA1 LEU 927 HG 0.08 -0.05 0.03 -0.04 1.64 1.66 2a3iA1 LEU 927 HD13 0.19 0.00 -0.07 -0.04 0.93 1.02 2a3iA1 LEU 927 HD23 0.34 -0.02 -0.22 -0.04 0.89 0.95 2a3iA1 LEU 928 H -0.08 0.53 -0.09 -0.55 8.37 8.18 2a3iA1 LEU 928 HA -0.13 0.01 0.35 -0.75 4.35 3.82 2a3iA1 LEU 928 HB2 -0.08 0.08 0.16 -0.04 1.64 1.75 2a3iA1 LEU 928 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 2a3iA1 LEU 928 HG -0.17 0.09 0.02 -0.04 1.64 1.54 2a3iA1 LEU 928 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 2a3iA1 LEU 928 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 2a3iA1 ASP 929 H 0.08 0.41 -0.33 -0.55 8.40 8.01 2a3iA1 ASP 929 HA 0.08 0.08 0.48 -0.75 4.63 4.52 2a3iA1 ASP 929 HB2 0.17 0.18 0.18 -0.04 2.71 3.20 2a3iA1 ASP 929 HB3 0.31 -0.02 -0.01 -0.04 2.70 2.95 2a3iA1 SER 930 H 0.03 0.47 -0.21 -0.55 8.46 8.20 2a3iA1 SER 930 HA 0.07 -0.03 0.41 -0.75 4.49 4.18 2a3iA1 SER 930 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2a3iA1 SER 930 HB3 0.02 0.06 0.14 -0.04 3.93 4.11 2a3iA1 MET 931 H -0.06 0.45 -0.53 -0.55 8.47 7.79 2a3iA1 MET 931 HA -0.04 -0.03 0.47 -0.75 4.52 4.17 2a3iA1 MET 931 HB2 -0.25 0.34 0.14 -0.04 2.15 2.35 2a3iA1 MET 931 HB3 -0.17 -0.11 0.04 -0.04 2.03 1.76 2a3iA1 MET 931 HG2 -0.02 0.16 0.01 -0.04 2.63 2.74 2a3iA1 MET 931 HG3 -0.19 -0.01 0.01 -0.04 2.56 2.32 2a3iA1 MET 931 HE3 0.04 -0.02 -0.00 -0.04 2.10 2.08 2a3iA1 HIS 932 H -0.08 0.53 -0.21 -0.55 8.41 8.11 2a3iA1 HIS 932 HA -0.08 0.03 0.42 -0.75 4.63 4.24 2a3iA1 HIS 932 HB2 -0.02 0.21 0.18 -0.04 3.26 3.59 2a3iA1 HIS 932 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.08 2a3iA1 HIS 932 HD2 -0.14 -0.07 0.00 -0.04 6.97 6.71 2a3iA1 HIS 932 HE1 -0.43 0.43 0.20 -0.04 7.75 7.91 2a3iA1 ASP 933 H 0.12 0.28 -0.15 -0.55 8.40 8.10 2a3iA1 ASP 933 HA 0.07 0.07 0.43 -0.75 4.63 4.44 2a3iA1 ASP 933 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 2a3iA1 ASP 933 HB3 0.09 0.03 0.10 -0.04 2.70 2.87 2a3iA1 LEU 934 H 0.01 0.43 -0.17 -0.55 8.37 8.09 2a3iA1 LEU 934 HA -0.02 0.01 0.42 -0.75 4.35 4.01 2a3iA1 LEU 934 HB2 -0.03 0.05 0.07 -0.04 1.64 1.70 2a3iA1 LEU 934 HB3 -0.03 0.12 0.14 -0.04 1.64 1.83 2a3iA1 LEU 934 HG -0.06 -0.04 -0.31 -0.04 1.64 1.20 2a3iA1 LEU 934 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2a3iA1 LEU 934 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 2a3iA1 VAL 935 H -0.04 0.76 -0.07 -0.55 8.24 8.35 2a3iA1 VAL 935 HA -0.11 -0.06 0.36 -0.75 4.13 3.57 2a3iA1 VAL 935 HB -0.04 0.18 0.13 -0.04 2.12 2.36 2a3iA1 VAL 935 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.67 2a3iA1 VAL 935 HG23 -0.12 0.01 -0.03 -0.04 0.95 0.77 2a3iA1 SER 936 H 0.00 0.49 -0.39 -0.55 8.46 8.02 2a3iA1 SER 936 HA -0.02 0.02 0.40 -0.75 4.49 4.14 2a3iA1 SER 936 HB2 0.03 0.11 0.13 -0.04 3.95 4.18 2a3iA1 SER 936 HB3 0.02 0.16 0.16 -0.04 3.93 4.22 2a3iA1 ASP 937 H -0.01 0.45 -0.18 -0.55 8.40 8.10 2a3iA1 ASP 937 HA 0.01 0.04 0.52 -0.75 4.63 4.45 2a3iA1 ASP 937 HB2 -0.02 0.13 0.16 -0.04 2.71 2.95 2a3iA1 ASP 937 HB3 -0.00 -0.10 0.01 -0.04 2.70 2.57 2a3iA1 LEU 938 H -0.05 0.58 -0.04 -0.55 8.37 8.31 2a3iA1 LEU 938 HA -0.01 -0.02 0.43 -0.75 4.35 3.99 2a3iA1 LEU 938 HB2 -0.13 0.09 0.15 -0.04 1.64 1.71 2a3iA1 LEU 938 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.43 2a3iA1 LEU 938 HG -0.07 0.17 -0.02 -0.04 1.64 1.68 2a3iA1 LEU 938 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 2a3iA1 LEU 938 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.75 2a3iA1 LEU 939 H -0.16 0.80 -0.10 -0.55 8.37 8.36 2a3iA1 LEU 939 HA -0.40 -0.04 0.41 -0.75 4.35 3.57 2a3iA1 LEU 939 HB2 -0.25 0.17 0.13 -0.04 1.64 1.64 2a3iA1 LEU 939 HB3 -0.92 -0.05 0.00 -0.04 1.64 0.64 2a3iA1 LEU 939 HG -0.24 0.10 0.06 -0.04 1.64 1.51 2a3iA1 LEU 939 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2a3iA1 LEU 939 HD23 -0.30 -0.04 -0.01 -0.04 0.89 0.50 2a3iA1 GLU 940 H -0.09 0.44 -0.29 -0.55 8.60 8.12 2a3iA1 GLU 940 HA 0.04 0.03 0.41 -0.75 4.29 4.01 2a3iA1 GLU 940 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 2a3iA1 GLU 940 HB3 0.07 0.06 0.14 -0.04 1.99 2.22 2a3iA1 GLU 940 HG2 0.08 -0.05 -0.08 -0.04 2.34 2.26 2a3iA1 GLU 940 HG3 0.11 -0.01 0.07 -0.04 2.34 2.46 2a3iA1 PHE 941 H 0.18 0.47 -0.17 -0.55 8.34 8.27 2a3iA1 PHE 941 HA 0.15 0.03 0.48 -0.75 4.62 4.53 2a3iA1 PHE 941 HB2 0.04 0.01 0.13 -0.04 3.15 3.28 2a3iA1 PHE 941 HB3 0.05 0.13 0.14 -0.04 3.06 3.34 2a3iA1 PHE 941 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 2a3iA1 PHE 941 HE2 0.11 0.02 -0.01 -0.04 7.38 7.47 2a3iA1 PHE 941 HZ 0.13 0.06 -0.05 -0.04 7.32 7.42 2a3iA1 CYS 942 H 0.12 0.52 -0.13 -0.55 8.50 8.46 2a3iA1 CYS 942 HA 0.32 0.01 0.38 -0.75 4.58 4.54 2a3iA1 CYS 942 HB2 0.16 0.04 0.07 -0.04 2.97 3.19 2a3iA1 CYS 942 HB3 -0.10 0.07 0.19 -0.04 2.97 3.08 2a3iA1 PHE 943 H -0.02 0.81 -0.03 -0.55 8.34 8.55 2a3iA1 PHE 943 HA 0.11 -0.01 0.39 -0.75 4.62 4.36 2a3iA1 PHE 943 HB2 0.12 0.11 0.10 -0.04 3.15 3.44 2a3iA1 PHE 943 HB3 0.10 -0.05 0.03 -0.04 3.06 3.11 2a3iA1 PHE 943 HD2 0.07 -0.04 -0.07 -0.04 7.28 7.20 2a3iA1 PHE 943 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.38 2a3iA1 PHE 943 HZ 0.11 0.02 -0.10 -0.04 7.32 7.30 2a3iA1 TYR 944 H 0.28 0.39 -0.40 -0.55 8.29 8.01 2a3iA1 TYR 944 HA 0.08 0.02 0.47 -0.75 4.56 4.38 2a3iA1 TYR 944 HB2 0.03 0.05 0.13 -0.04 3.06 3.23 2a3iA1 TYR 944 HB3 -0.14 0.14 0.23 -0.04 2.98 3.17 2a3iA1 TYR 944 HD2 -0.22 0.03 0.00 -0.04 7.15 6.92 2a3iA1 TYR 944 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 2a3iA1 THR 945 H -0.00 0.63 -0.02 -0.55 8.28 8.33 2a3iA1 THR 945 HA -0.32 -0.00 0.30 -0.75 4.39 3.62 2a3iA1 THR 945 HB 0.16 -0.04 -0.03 -0.04 4.32 4.36 2a3iA1 THR 945 HG23 -0.33 0.02 0.01 -0.04 1.22 0.88 2a3iA1 PHE 946 H 0.23 0.43 -0.41 -0.55 8.34 8.03 2a3iA1 PHE 946 HA -0.64 0.03 0.42 -0.75 4.62 3.67 2a3iA1 PHE 946 HB2 -0.29 0.07 0.05 -0.04 3.15 2.95 2a3iA1 PHE 946 HB3 -0.07 0.10 0.12 -0.04 3.06 3.17 2a3iA1 PHE 946 HD2 -0.90 0.02 -0.09 -0.04 7.28 6.26 2a3iA1 PHE 946 HE2 -0.22 -0.04 -0.06 -0.04 7.38 7.03 2a3iA1 PHE 946 HZ -0.14 0.02 0.02 -0.04 7.32 7.17 2a3iA1 ARG 947 H 0.07 0.57 -0.09 -0.55 8.46 8.45 2a3iA1 ARG 947 HA -0.15 0.01 0.46 -0.75 4.34 3.91 2a3iA1 ARG 947 HB2 -0.01 0.16 0.25 -0.04 1.90 2.25 2a3iA1 ARG 947 HB3 -0.03 -0.08 -0.00 -0.04 1.80 1.65 2a3iA1 ARG 947 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 2a3iA1 ARG 947 HG3 0.11 -0.01 0.08 -0.04 1.67 1.80 2a3iA1 ARG 947 HD2 0.08 -0.05 -0.01 -0.04 3.22 3.19 2a3iA1 ARG 947 HD3 0.15 0.12 -0.08 -0.04 3.22 3.38 2a3iA1 GLU 948 H -0.23 0.60 -0.19 -0.55 8.60 8.23 2a3iA1 GLU 948 HA -0.11 0.09 0.75 -0.75 4.29 4.26 2a3iA1 GLU 948 HB2 -0.57 0.12 0.04 -0.04 2.09 1.64 2a3iA1 GLU 948 HB3 -0.22 -0.13 0.15 -0.04 1.99 1.75 2a3iA1 GLU 948 HG2 -0.30 0.07 -0.03 -0.04 2.34 2.03 2a3iA1 GLU 948 HG3 -0.40 -0.03 -0.01 -0.04 2.34 1.86 2a3iA1 SER 949 H -0.15 0.38 -0.66 -0.55 8.46 7.49 2a3iA1 SER 949 HA 0.06 0.03 0.39 -0.75 4.49 4.21 2a3iA1 SER 949 HB2 -0.05 0.11 0.23 -0.04 3.95 4.20 2a3iA1 SER 949 HB3 -0.16 -0.03 0.11 -0.04 3.93 3.81 2a3iA1 HIS 950 H 0.04 0.18 -0.23 -0.55 8.41 7.85 2a3iA1 HIS 950 HA -0.03 0.09 0.47 -0.75 4.63 4.41 2a3iA1 HIS 950 HB2 -0.07 0.02 0.08 -0.04 3.26 3.26 2a3iA1 HIS 950 HB3 -0.06 -0.00 0.07 -0.04 3.20 3.17 2a3iA1 HIS 950 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.91 2a3iA1 HIS 950 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 2a3iA1 ALA 951 H 0.01 0.15 -0.11 -0.55 8.40 7.90 2a3iA1 ALA 951 HA -0.09 0.09 0.50 -0.75 4.34 4.08 2a3iA1 ALA 951 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2a3iA1 LEU 952 H -0.05 0.50 -0.14 -0.55 8.37 8.14 2a3iA1 LEU 952 HA -0.01 0.11 0.66 -0.75 4.35 4.36 2a3iA1 LEU 952 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.61 2a3iA1 LEU 952 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 2a3iA1 LEU 952 HG -0.09 0.04 -0.02 -0.04 1.64 1.54 2a3iA1 LEU 952 HD13 -0.22 -0.00 -0.09 -0.04 0.93 0.58 2a3iA1 LEU 952 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 2a3iA1 LYS 953 H -0.06 0.27 -0.37 -0.55 8.42 7.71 2a3iA1 LYS 953 HA -0.04 0.07 0.27 -0.75 4.32 3.87 2a3iA1 LYS 953 HB2 -0.02 0.18 0.03 -0.04 1.87 2.02 2a3iA1 LYS 953 HB3 -0.02 -0.11 0.20 -0.04 1.79 1.82 2a3iA1 LYS 953 HG2 -0.10 0.04 -0.00 -0.04 1.46 1.36 2a3iA1 LYS 953 HG3 -0.08 0.09 -0.33 -0.04 1.46 1.10 2a3iA1 LYS 953 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.54 2a3iA1 LYS 953 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 2a3iA1 LYS 953 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.85 2a3iA1 LYS 953 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.87 2a3iA1 VAL 954 H 0.03 0.25 -0.12 -0.55 8.24 7.85 2a3iA1 VAL 954 HA -0.00 0.10 0.79 -0.75 4.13 4.27 2a3iA1 VAL 954 HB 0.12 0.04 0.06 -0.04 2.12 2.29 2a3iA1 VAL 954 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.47 2a3iA1 VAL 954 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.79 2a3iA1 GLU 955 H -0.03 0.12 0.12 -0.55 8.60 8.28 2a3iA1 GLU 955 HA 0.12 0.11 0.52 -0.75 4.29 4.28 2a3iA1 GLU 955 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 2a3iA1 GLU 955 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 2a3iA1 GLU 955 HG2 0.03 0.02 -0.07 -0.04 2.34 2.27 2a3iA1 GLU 955 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 2a3iA1 PHE 956 H 0.26 0.24 0.15 -0.55 8.34 8.44 2a3iA1 PHE 956 HA 0.08 0.18 0.76 -0.75 4.62 4.89 2a3iA1 PHE 956 HB2 0.14 -0.02 0.04 -0.04 3.15 3.27 2a3iA1 PHE 956 HB3 0.15 -0.04 -0.07 -0.04 3.06 3.06 2a3iA1 PHE 956 HD2 0.11 -0.02 -0.15 -0.04 7.28 7.19 2a3iA1 PHE 956 HE2 0.16 0.06 -0.19 -0.04 7.38 7.37 2a3iA1 PHE 956 HZ 0.19 -0.03 -0.23 -0.04 7.32 7.22 2a3iA1 PRO 957 HA 0.07 0.14 0.57 -0.51 4.44 4.71 2a3iA1 PRO 957 HB2 0.04 -0.07 0.10 -0.04 2.28 2.31 2a3iA1 PRO 957 HB3 0.04 0.12 0.11 -0.04 2.02 2.25 2a3iA1 PRO 957 HG2 0.04 -0.27 0.12 -0.04 2.03 1.88 2a3iA1 PRO 957 HG3 0.03 0.21 0.19 -0.04 2.03 2.42 2a3iA1 PRO 957 HD2 0.11 0.11 0.15 -0.04 3.68 4.01 2a3iA1 PRO 957 HD3 0.02 0.18 -0.27 -0.04 3.65 3.53 2a3iA1 ALA 958 H 0.04 0.21 0.17 -0.55 8.40 8.28 2a3iA1 ALA 958 HA 0.05 0.09 0.35 -0.75 4.34 4.08 2a3iA1 ALA 958 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 2a3iA1 MET 959 H 0.01 0.08 -0.25 -0.55 8.47 7.76 2a3iA1 MET 959 HA -0.04 0.08 0.37 -0.75 4.52 4.18 2a3iA1 MET 959 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 2a3iA1 MET 959 HB3 -0.02 -0.06 0.08 -0.04 2.03 1.99 2a3iA1 MET 959 HG2 -0.02 0.17 0.04 -0.04 2.63 2.77 2a3iA1 MET 959 HG3 -0.10 -0.02 -0.16 -0.04 2.56 2.24 2a3iA1 MET 959 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2a3iA1 LEU 960 H -0.01 0.24 -0.19 -0.55 8.37 7.86 2a3iA1 LEU 960 HA -0.34 0.07 0.55 -0.75 4.35 3.88 2a3iA1 LEU 960 HB2 0.10 0.06 0.12 -0.04 1.64 1.87 2a3iA1 LEU 960 HB3 0.15 0.02 -0.07 -0.04 1.64 1.70 2a3iA1 LEU 960 HG -0.66 -0.01 -0.00 -0.04 1.64 0.92 2a3iA1 LEU 960 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2a3iA1 LEU 960 HD23 0.19 0.02 0.03 -0.04 0.89 1.09 2a3iA1 VAL 961 H 0.06 0.48 -0.15 -0.55 8.24 8.08 2a3iA1 VAL 961 HA 0.18 0.03 0.33 -0.75 4.13 3.92 2a3iA1 VAL 961 HB 0.07 0.05 0.09 -0.04 2.12 2.29 2a3iA1 VAL 961 HG13 0.14 -0.00 -0.12 -0.04 0.97 0.95 2a3iA1 VAL 961 HG23 0.18 0.05 -0.18 -0.04 0.95 0.96 2a3iA1 GLU 962 H -0.03 0.54 -0.17 -0.55 8.60 8.39 2a3iA1 GLU 962 HA -0.04 0.03 0.37 -0.75 4.29 3.90 2a3iA1 GLU 962 HB2 -0.06 0.14 0.14 -0.04 2.09 2.27 2a3iA1 GLU 962 HB3 -0.06 -0.01 -0.07 -0.04 1.99 1.81 2a3iA1 GLU 962 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2a3iA1 GLU 962 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2a3iA1 ILE 963 H -0.18 0.37 -0.12 -0.55 8.25 7.77 2a3iA1 ILE 963 HA -0.15 0.03 0.44 -0.75 4.18 3.76 2a3iA1 ILE 963 HB -0.52 0.02 0.20 -0.04 1.89 1.56 2a3iA1 ILE 963 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.30 2a3iA1 ILE 963 HG13 -0.18 0.07 0.11 -0.04 1.21 1.17 2a3iA1 ILE 963 HG23 -0.49 -0.02 -0.08 -0.04 0.93 0.31 2a3iA1 ILE 963 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 2a3iA1 ILE 964 H -0.32 0.69 -0.00 -0.55 8.25 8.07 2a3iA1 ILE 964 HA -0.07 -0.02 0.41 -0.75 4.18 3.74 2a3iA1 ILE 964 HB -0.95 0.11 0.09 -0.04 1.89 1.11 2a3iA1 ILE 964 HG12 0.22 -0.05 0.00 -0.04 1.49 1.62 2a3iA1 ILE 964 HG13 -0.31 0.01 0.10 -0.04 1.21 0.97 2a3iA1 ILE 964 HG23 -0.74 -0.01 -0.11 -0.04 0.93 0.02 2a3iA1 ILE 964 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2a3iA1 SER 965 H -0.26 0.61 -0.17 -0.55 8.46 8.09 2a3iA1 SER 965 HA -0.11 -0.02 0.36 -0.75 4.49 3.97 2a3iA1 SER 965 HB2 -0.05 0.11 0.12 -0.04 3.95 4.09 2a3iA1 SER 965 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.85 2a3iA1 ASP 966 H -0.12 0.36 -0.40 -0.55 8.40 7.69 2a3iA1 ASP 966 HA -0.08 0.07 0.68 -0.75 4.63 4.55 2a3iA1 ASP 966 HB2 -0.09 0.17 0.20 -0.04 2.71 2.94 2a3iA1 ASP 966 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.48 2a3iA1 GLN 967 H -0.09 0.61 0.15 -0.55 8.47 8.60 2a3iA1 GLN 967 HA -0.08 -0.01 0.42 -0.75 4.36 3.93 2a3iA1 GLN 967 HB2 0.09 0.04 0.08 -0.04 2.15 2.33 2a3iA1 GLN 967 HB3 0.13 -0.03 0.14 -0.04 2.02 2.22 2a3iA1 GLN 967 HG2 0.34 -0.08 -0.32 -0.04 2.40 2.29 2a3iA1 GLN 967 HG3 0.24 -0.01 -0.03 -0.04 2.39 2.55 2a3iA1 GLN 967 HE21 0.18 -0.16 0.01 -0.04 6.97 6.96 2a3iA1 GLN 967 HE22 0.33 0.00 0.06 -0.04 7.69 8.04 2a3iA1 LEU 968 H -0.24 0.71 0.02 -0.55 8.37 8.31 2a3iA1 LEU 968 HA -0.87 -0.05 0.36 -0.75 4.35 3.04 2a3iA1 LEU 968 HB2 -0.75 0.00 0.11 -0.04 1.64 0.96 2a3iA1 LEU 968 HB3 -0.34 0.12 0.07 -0.04 1.64 1.45 2a3iA1 LEU 968 HG -1.11 -0.07 0.01 -0.04 1.64 0.43 2a3iA1 LEU 968 HD13 -0.19 -0.01 -0.00 -0.04 0.93 0.69 2a3iA1 LEU 968 HD23 -0.18 -0.01 -0.33 -0.04 0.89 0.33 2a3iA1 PRO 969 HA -0.07 0.02 0.40 -0.51 4.44 4.28 2a3iA1 PRO 969 HB2 -0.05 0.05 0.05 -0.04 2.28 2.29 2a3iA1 PRO 969 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.97 2a3iA1 PRO 969 HG2 -0.06 0.14 0.12 -0.04 2.03 2.19 2a3iA1 PRO 969 HG3 -0.07 -0.05 0.06 -0.04 2.03 1.93 2a3iA1 PRO 969 HD2 -0.12 0.25 -0.45 -0.04 3.68 3.31 2a3iA1 PRO 969 HD3 -0.17 0.08 0.00 -0.04 3.65 3.52 2a3iA1 LYS 970 H -0.05 0.37 -0.23 -0.55 8.42 7.96 2a3iA1 LYS 970 HA 0.03 0.02 0.42 -0.75 4.32 4.03 2a3iA1 LYS 970 HB2 0.03 0.12 0.12 -0.04 1.87 2.10 2a3iA1 LYS 970 HB3 0.10 -0.10 -0.02 -0.04 1.79 1.73 2a3iA1 LYS 970 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 2a3iA1 LYS 970 HG3 -0.06 0.27 0.12 -0.04 1.46 1.75 2a3iA1 LYS 970 HD2 -0.26 0.02 -0.04 -0.04 1.69 1.37 2a3iA1 LYS 970 HD3 -0.11 -0.08 -0.04 -0.04 1.68 1.42 2a3iA1 LYS 970 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.81 2a3iA1 LYS 970 HE3 -0.11 0.12 -0.04 -0.04 2.99 2.93 2a3iA1 VAL 971 H 0.08 0.68 0.02 -0.55 8.24 8.47 2a3iA1 VAL 971 HA 0.17 -0.08 0.42 -0.75 4.13 3.88 2a3iA1 VAL 971 HB 0.24 0.08 0.10 -0.04 2.12 2.49 2a3iA1 VAL 971 HG13 0.27 -0.01 -0.09 -0.04 0.97 1.09 2a3iA1 VAL 971 HG23 0.34 0.04 0.02 -0.04 0.95 1.31 2a3iA1 GLU 972 H 0.01 0.66 -0.11 -0.55 8.60 8.61 2a3iA1 GLU 972 HA 0.09 0.05 0.51 -0.75 4.29 4.19 2a3iA1 GLU 972 HB2 -0.02 0.08 0.05 -0.04 2.09 2.17 2a3iA1 GLU 972 HB3 0.03 -0.06 0.11 -0.04 1.99 2.03 2a3iA1 GLU 972 HG2 0.12 -0.06 -0.00 -0.04 2.34 2.36 2a3iA1 GLU 972 HG3 -0.15 0.25 0.07 -0.04 2.34 2.46 2a3iA1 SER 973 H 0.04 0.31 -0.46 -0.55 8.46 7.80 2a3iA1 SER 973 HA 0.02 0.13 0.77 -0.75 4.49 4.66 2a3iA1 SER 973 HB2 0.01 -0.08 0.16 -0.04 3.95 4.01 2a3iA1 SER 973 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 2a3iA1 GLY 974 H 0.05 0.33 -0.29 -0.55 8.43 7.97 2a3iA1 GLY 974 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 2a3iA1 GLY 974 HA3 0.02 0.07 0.51 -0.51 4.01 4.10 2a3iA1 ASN 975 H 0.06 0.44 -0.06 -0.55 8.53 8.42 2a3iA1 ASN 975 HA 0.03 0.07 0.46 -0.75 4.76 4.57 2a3iA1 ASN 975 HB2 0.05 0.04 0.08 -0.04 2.88 3.01 2a3iA1 ASN 975 HB3 0.12 -0.01 -0.00 -0.04 2.79 2.87 2a3iA1 ASN 975 HD21 0.08 -0.05 0.00 -0.04 7.03 7.02 2a3iA1 ASN 975 HD22 0.09 0.03 -0.03 -0.04 7.74 7.79 2a3iA1 ALA 976 H 0.06 0.07 -0.24 -0.55 8.40 7.74 2a3iA1 ALA 976 HA -0.28 0.08 0.43 -0.75 4.34 3.81 2a3iA1 ALA 976 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.22 2a3iA1 LYS 977 H -0.32 0.48 0.14 -0.55 8.42 8.17 2a3iA1 LYS 977 HA -0.10 0.20 0.88 -0.75 4.32 4.54 2a3iA1 LYS 977 HB2 -0.08 -0.00 -0.15 -0.04 1.87 1.60 2a3iA1 LYS 977 HB3 -0.12 0.07 -0.04 -0.04 1.79 1.65 2a3iA1 LYS 977 HG2 -0.08 -0.03 -0.27 -0.04 1.46 1.04 2a3iA1 LYS 977 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.37 2a3iA1 LYS 977 HD2 -0.04 0.02 0.00 -0.04 1.69 1.64 2a3iA1 LYS 977 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2a3iA1 LYS 977 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2a3iA1 LYS 977 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.82 2a3iA1 PRO 978 HA -0.34 0.16 0.69 -0.51 4.44 4.44 2a3iA1 PRO 978 HB2 -0.61 -0.03 0.01 -0.04 2.28 1.62 2a3iA1 PRO 978 HB3 -1.69 0.03 0.06 -0.04 2.02 0.38 2a3iA1 PRO 978 HG2 -0.18 0.01 0.01 -0.04 2.03 1.83 2a3iA1 PRO 978 HG3 -0.26 0.01 -0.06 -0.04 2.03 1.68 2a3iA1 PRO 978 HD2 -0.07 0.08 0.16 -0.04 3.68 3.81 2a3iA1 PRO 978 HD3 -0.13 0.24 -0.18 -0.04 3.65 3.53 2a3iA1 LEU 979 H -0.15 0.90 0.45 -0.55 8.37 9.02 2a3iA1 LEU 979 HA -0.08 0.07 0.86 -0.75 4.35 4.44 2a3iA1 LEU 979 HB2 -0.12 0.05 0.16 -0.04 1.64 1.68 2a3iA1 LEU 979 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.44 2a3iA1 LEU 979 HG -0.05 0.05 -0.16 -0.04 1.64 1.45 2a3iA1 LEU 979 HD13 0.14 0.02 -0.06 -0.04 0.93 1.00 2a3iA1 LEU 979 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.64 2a3iA1 TYR 980 H 0.06 0.16 0.16 -0.55 8.29 8.12 2a3iA1 TYR 980 HA -0.02 0.18 0.95 -0.75 4.56 4.91 2a3iA1 TYR 980 HB2 -0.03 -0.05 -0.02 -0.04 3.06 2.92 2a3iA1 TYR 980 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.89 2a3iA1 TYR 980 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.01 2a3iA1 TYR 980 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 2a3iA1 PHE 981 H 0.22 0.10 0.14 -0.55 8.34 8.25 2a3iA1 PHE 981 HA -0.10 0.15 0.67 -0.75 4.62 4.58 2a3iA1 PHE 981 HB2 -0.15 0.05 0.07 -0.04 3.15 3.07 2a3iA1 PHE 981 HB3 -0.45 -0.02 -0.01 -0.04 3.06 2.54 2a3iA1 PHE 981 HD2 -0.09 0.01 0.03 -0.04 7.28 7.18 2a3iA1 PHE 981 HE2 -0.08 0.00 -0.05 -0.04 7.38 7.21 2a3iA1 PHE 981 HZ -0.07 0.01 -0.07 -0.04 7.32 7.15 2a3iA1 HIS 982 H 0.23 0.02 -0.02 -0.55 8.41 8.10 2a3iA1 HIS 982 HA 0.10 0.20 0.69 -0.75 4.63 4.87 2a3iA1 HIS 982 HB2 0.06 0.03 -0.02 -0.04 3.26 3.30 2a3iA1 HIS 982 HB3 0.08 -0.09 0.13 -0.04 3.20 3.28 2a3iA1 HIS 982 HD2 -0.04 0.04 -0.30 -0.04 6.97 6.62 2a3iA1 HIS 982 HE1 0.21 -0.01 -0.04 -0.04 7.75 7.87 2a3iA1 ARG 983 H 0.16 0.11 0.07 -0.55 8.46 8.24 2a3iA1 ARG 983 HA 0.00 0.03 0.30 -0.75 4.34 3.92 2a3iA1 ARG 983 HB2 -0.07 0.04 0.12 -0.04 1.90 1.96 2a3iA1 ARG 983 HB3 0.02 -0.02 0.11 -0.04 1.80 1.88 2a3iA1 ARG 983 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.62 2a3iA1 ARG 983 HG3 0.07 -0.09 -0.40 -0.04 1.67 1.20 2a3iA1 ARG 983 HD2 -0.32 0.05 0.09 -0.04 3.22 3.01 2a3iA1 ARG 983 HD3 -0.09 0.00 0.03 -0.04 3.22 3.11 2a3iA1 LYS 984 H -0.01 0.00 -0.30 -0.55 8.42 7.56 2a3iA1 LYS 984 HA -0.33 0.24 0.73 -0.75 4.32 4.20 2a3iA1 LYS 984 HB2 0.06 0.14 -0.14 -0.04 1.87 1.89 2a3iA1 LYS 984 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 2a3iA1 LYS 984 HG2 0.06 0.02 0.07 -0.04 1.46 1.57 2a3iA1 LYS 984 HG3 0.33 -0.02 0.08 -0.04 1.46 1.81 2a3iA1 LYS 984 HD2 0.03 0.29 0.09 -0.04 1.69 2.05 2a3iA1 LYS 984 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 2a3iA1 LYS 984 HE2 0.03 -0.65 0.33 -0.04 2.99 2.65 2a3iA1 LYS 984 HE3 -0.01 0.03 0.09 -0.04 2.99 3.05