============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 -8.725 3.287 37.156 -99.200 -91.000 TRP 15 1.040 13.324 -7.393 35.140 -99.200 -91.000 TRP6 15 1.020 15.223 -7.455 33.751 -99.200 -91.000 PHE 24 1.000 -3.829 -0.500 36.426 -99.200 -91.000 TYR 55 0.840 3.644 15.242 23.527 -99.200 -91.000 PHE 57 1.000 4.625 5.626 16.401 -99.200 -91.000 PHE 61 1.000 -1.148 4.901 15.025 -99.200 -91.000 HIS 65 0.900 -6.794 5.372 13.679 -99.200 -91.000 TYR 71 0.840 -7.317 15.332 23.739 -99.200 -91.000 HIS 76 0.900 -1.163 23.511 26.843 -99.200 -91.000 HIS 78 0.900 0.748 15.198 35.332 -99.200 -91.000 HIS 80 0.900 2.616 9.195 38.051 -99.200 -91.000 PHE 157 1.000 4.387 -16.208 26.370 -99.200 -91.000 TYR 158 0.840 6.695 -19.271 21.265 -99.200 -91.000 PHE 163 1.000 4.223 -23.463 36.491 -99.200 -91.000 HIS 171 0.900 -3.163 -10.851 20.307 -99.200 -91.000 PHE 172 1.000 4.923 -13.789 21.161 -99.200 -91.000 HIS 175 0.900 6.692 -2.556 11.938 -99.200 -91.000 TYR 176 0.840 1.176 1.952 19.040 -99.200 -91.000 PHE 180 1.000 -5.338 2.444 16.763 -99.200 -91.000 PHE 184 1.000 -6.827 2.361 21.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x36A1 MET 756 HA -0.38 -0.07 0.18 -0.75 4.52 3.50 2x36A1 MET 756 HB2 -0.70 -0.03 0.04 -0.04 2.15 1.42 2x36A1 MET 756 HB3 -1.54 -0.03 -0.00 -0.04 2.03 0.42 2x36A1 MET 756 HG2 -0.60 0.01 -0.07 -0.04 2.63 1.92 2x36A1 MET 756 HG3 -0.33 -0.04 0.00 -0.04 2.56 2.15 2x36A1 MET 756 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 2x36A1 TYR 757 H -0.47 0.22 0.08 -0.55 8.29 7.56 2x36A1 TYR 757 HA -0.06 0.12 0.84 -0.75 4.56 4.70 2x36A1 TYR 757 HB2 0.27 -0.03 -0.12 -0.04 3.06 3.13 2x36A1 TYR 757 HB3 0.10 0.05 -0.39 -0.04 2.98 2.69 2x36A1 TYR 757 HD2 -0.04 -0.00 -0.02 -0.04 7.15 7.04 2x36A1 TYR 757 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 2x36A1 ASP 758 H 0.15 0.06 0.14 -0.55 8.40 8.21 2x36A1 ASP 758 HA 0.12 0.25 0.87 -0.75 4.63 5.12 2x36A1 ASP 758 HB2 0.07 -0.08 0.12 -0.04 2.71 2.78 2x36A1 ASP 758 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 2x36A1 VAL 759 H 0.13 0.06 0.17 -0.55 8.24 8.04 2x36A1 VAL 759 HA 0.05 0.18 0.79 -0.75 4.13 4.41 2x36A1 VAL 759 HB 0.06 -0.05 0.11 -0.04 2.12 2.19 2x36A1 VAL 759 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2x36A1 VAL 759 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.89 2x36A1 THR 760 H 0.00 0.17 0.07 -0.55 8.28 7.97 2x36A1 THR 760 HA -0.37 0.09 0.58 -0.75 4.39 3.93 2x36A1 THR 760 HB -0.10 0.21 0.03 -0.04 4.32 4.42 2x36A1 THR 760 HG23 0.14 -0.04 -0.15 -0.04 1.22 1.12 2x36A1 PRO 761 HA -0.07 0.07 0.47 -0.51 4.44 4.40 2x36A1 PRO 761 HB2 -0.07 0.14 0.14 -0.04 2.28 2.45 2x36A1 PRO 761 HB3 -0.09 -0.05 0.13 -0.04 2.02 1.97 2x36A1 PRO 761 HG2 -0.25 0.11 -0.02 -0.04 2.03 1.83 2x36A1 PRO 761 HG3 -0.31 -0.02 0.07 -0.04 2.03 1.73 2x36A1 PRO 761 HD2 -0.89 0.04 0.20 -0.04 3.68 2.98 2x36A1 PRO 761 HD3 -0.86 0.18 0.22 -0.04 3.65 3.14 2x36A1 PRO 762 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2x36A1 PRO 762 HB2 0.00 0.01 -0.12 -0.04 2.28 2.13 2x36A1 PRO 762 HB3 0.01 0.12 -0.23 -0.04 2.02 1.87 2x36A1 PRO 762 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2x36A1 PRO 762 HG3 0.01 0.10 -0.13 -0.04 2.03 1.97 2x36A1 PRO 762 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2x36A1 PRO 762 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 2x36A1 GLY 763 H 0.05 0.08 -0.12 -0.55 8.43 7.90 2x36A1 GLY 763 HA2 0.06 0.20 0.38 -0.51 4.01 4.14 2x36A1 GLY 763 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 2x36A1 VAL 764 H 0.01 0.22 -0.35 -0.55 8.24 7.57 2x36A1 VAL 764 HA 0.06 0.41 1.21 -0.75 4.13 5.05 2x36A1 VAL 764 HB -0.12 0.06 -0.02 -0.04 2.12 2.00 2x36A1 VAL 764 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 2x36A1 VAL 764 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.74 2x36A1 VAL 765 H 0.03 0.58 0.30 -0.55 8.24 8.60 2x36A1 VAL 765 HA -0.10 0.16 0.92 -0.75 4.13 4.36 2x36A1 VAL 765 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 2x36A1 VAL 765 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.76 2x36A1 VAL 765 HG23 0.02 -0.03 -0.39 -0.04 0.95 0.51 2x36A1 MET 766 H -0.25 0.23 0.18 -0.55 8.47 8.08 2x36A1 MET 766 HA -0.64 0.18 0.76 -0.75 4.52 4.07 2x36A1 MET 766 HB2 -0.25 0.28 0.34 -0.04 2.15 2.49 2x36A1 MET 766 HB3 -0.28 -0.07 0.03 -0.04 2.03 1.67 2x36A1 MET 766 HG2 -1.46 -0.03 -0.02 -0.04 2.63 1.08 2x36A1 MET 766 HG3 -0.43 -0.02 0.05 -0.04 2.56 2.11 2x36A1 MET 766 HE3 -0.11 -0.02 -0.09 -0.04 2.10 1.84 2x36A1 GLY 767 H -0.18 0.83 0.51 -0.55 8.43 9.05 2x36A1 GLY 767 HA2 -0.08 0.19 0.96 -0.51 4.01 4.57 2x36A1 GLY 767 HA3 -0.05 -0.05 0.37 -0.51 4.01 3.77 2x36A1 LEU 768 H -0.03 0.48 0.35 -0.55 8.37 8.62 2x36A1 LEU 768 HA -0.01 0.21 1.11 -0.75 4.35 4.91 2x36A1 LEU 768 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.65 2x36A1 LEU 768 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2x36A1 LEU 768 HG -0.06 -0.06 -0.17 -0.04 1.64 1.32 2x36A1 LEU 768 HD13 -0.05 0.02 -0.22 -0.04 0.93 0.63 2x36A1 LEU 768 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 2x36A1 ALA 769 H 0.05 0.74 0.35 -0.55 8.40 8.99 2x36A1 ALA 769 HA 0.09 0.18 1.00 -0.75 4.34 4.85 2x36A1 ALA 769 HB3 0.06 0.00 -0.18 -0.04 1.41 1.26 2x36A1 TRP 770 H 0.25 0.14 0.13 -0.55 7.97 7.94 2x36A1 TRP 770 HA 0.00 0.25 0.91 -0.75 4.62 5.03 2x36A1 TRP 770 HB2 -0.00 0.07 0.04 -0.04 3.23 3.30 2x36A1 TRP 770 HB3 -0.00 -0.11 0.18 -0.04 3.23 3.25 2x36A1 TRP 770 HD1 0.00 0.39 0.19 -0.04 7.22 7.76 2x36A1 TRP 770 HE1 0.00 0.07 0.02 -0.04 10.20 10.25 2x36A1 TRP 770 HE3 -0.00 0.02 -0.15 -0.04 7.59 7.41 2x36A1 TRP 770 HZ2 0.00 0.08 0.02 -0.04 7.44 7.50 2x36A1 TRP 770 HZ3 -0.00 0.03 -0.02 -0.04 7.13 7.11 2x36A1 TRP 770 HH2 0.00 0.06 0.02 -0.04 7.19 7.23 2x36A1 THR 771 H 0.24 0.57 0.11 -0.55 8.28 8.66 2x36A1 THR 771 HA -0.05 0.18 0.91 -0.75 4.39 4.67 2x36A1 THR 771 HB 0.01 -0.10 0.03 -0.04 4.32 4.23 2x36A1 THR 771 HG23 0.05 0.08 -0.37 -0.04 1.22 0.94 2x36A1 ALA 772 H -0.06 0.23 0.14 -0.55 8.40 8.16 2x36A1 ALA 772 HA -0.11 0.06 0.45 -0.75 4.34 3.99 2x36A1 ALA 772 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2x36A1 MET 773 H 0.01 0.05 -0.13 -0.55 8.47 7.86 2x36A1 MET 773 HA 0.03 0.10 0.34 -0.75 4.52 4.24 2x36A1 MET 773 HB2 0.03 -0.05 0.02 -0.04 2.15 2.11 2x36A1 MET 773 HB3 0.04 0.06 -0.15 -0.04 2.03 1.94 2x36A1 MET 773 HG2 0.02 0.03 -0.01 -0.04 2.63 2.63 2x36A1 MET 773 HG3 0.02 0.03 0.04 -0.04 2.56 2.61 2x36A1 MET 773 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2x36A1 GLY 774 H 0.10 0.06 -0.48 -0.55 8.43 7.56 2x36A1 GLY 774 HA2 0.17 0.03 0.28 -0.51 4.01 3.98 2x36A1 GLY 774 HA3 0.10 0.10 0.57 -0.51 4.01 4.27 2x36A1 GLY 775 H 0.08 0.23 0.16 -0.55 8.43 8.36 2x36A1 GLY 775 HA2 0.15 0.18 0.73 -0.51 4.01 4.56 2x36A1 GLY 775 HA3 0.08 0.18 0.34 -0.51 4.01 4.09 2x36A1 SER 776 H 0.08 0.45 0.21 -0.55 8.46 8.65 2x36A1 SER 776 HA 0.06 0.12 0.53 -0.75 4.49 4.45 2x36A1 SER 776 HB2 0.06 -0.06 -0.17 -0.04 3.95 3.75 2x36A1 SER 776 HB3 0.07 0.14 -0.02 -0.04 3.93 4.08 2x36A1 THR 777 H 0.07 0.24 0.13 -0.55 8.28 8.16 2x36A1 THR 777 HA 0.01 0.17 0.99 -0.75 4.39 4.80 2x36A1 THR 777 HB -0.03 0.06 0.00 -0.04 4.32 4.31 2x36A1 THR 777 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 2x36A1 LEU 778 H -0.01 0.88 0.39 -0.55 8.37 9.08 2x36A1 LEU 778 HA 0.20 0.11 0.73 -0.75 4.35 4.63 2x36A1 LEU 778 HB2 0.03 0.01 -0.04 -0.04 1.64 1.60 2x36A1 LEU 778 HB3 0.06 0.01 -0.11 -0.04 1.64 1.55 2x36A1 LEU 778 HG 0.08 0.04 -0.12 -0.04 1.64 1.61 2x36A1 LEU 778 HD13 0.08 0.05 -0.43 -0.04 0.93 0.59 2x36A1 LEU 778 HD23 0.04 0.04 -0.28 -0.04 0.89 0.64 2x36A1 PHE 779 H 0.46 0.15 0.13 -0.55 8.34 8.52 2x36A1 PHE 779 HA 0.05 0.30 1.11 -0.75 4.62 5.32 2x36A1 PHE 779 HB2 0.11 -0.06 0.11 -0.04 3.15 3.27 2x36A1 PHE 779 HB3 0.13 0.06 -0.17 -0.04 3.06 3.03 2x36A1 PHE 779 HD2 0.13 -0.05 -0.18 -0.04 7.28 7.14 2x36A1 PHE 779 HE2 0.11 0.03 -0.12 -0.04 7.38 7.37 2x36A1 PHE 779 HZ 0.07 0.21 0.02 -0.04 7.32 7.58 2x36A1 VAL 780 H 0.02 0.71 0.32 -0.55 8.24 8.74 2x36A1 VAL 780 HA 0.08 0.17 0.72 -0.75 4.13 4.34 2x36A1 VAL 780 HB 0.03 0.00 0.09 -0.04 2.12 2.20 2x36A1 VAL 780 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 2x36A1 VAL 780 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 2x36A1 GLU 781 H 0.13 0.46 0.43 -0.55 8.60 9.08 2x36A1 GLU 781 HA 0.10 0.30 1.13 -0.75 4.29 5.08 2x36A1 GLU 781 HB2 0.16 -0.09 0.13 -0.04 2.09 2.26 2x36A1 GLU 781 HB3 0.10 0.04 -0.02 -0.04 1.99 2.06 2x36A1 GLU 781 HG2 0.19 0.05 -0.14 -0.04 2.34 2.40 2x36A1 GLU 781 HG3 0.23 0.06 -0.44 -0.04 2.34 2.15 2x36A1 THR 782 H 0.07 0.43 0.30 -0.55 8.28 8.53 2x36A1 THR 782 HA 0.10 0.33 1.08 -0.75 4.39 5.14 2x36A1 THR 782 HB 0.10 -0.03 0.10 -0.04 4.32 4.45 2x36A1 THR 782 HG23 0.09 -0.02 -0.29 -0.04 1.22 0.96 2x36A1 SER 783 H 0.11 0.43 0.37 -0.55 8.46 8.82 2x36A1 SER 783 HA 0.09 0.06 0.27 -0.75 4.49 4.16 2x36A1 SER 783 HB2 0.05 0.01 0.25 -0.04 3.95 4.21 2x36A1 SER 783 HB3 0.03 -0.02 -0.18 -0.04 3.93 3.72 2x36A1 LEU 784 H 0.09 0.11 0.16 -0.55 8.37 8.18 2x36A1 LEU 784 HA 0.09 0.23 0.87 -0.75 4.35 4.78 2x36A1 LEU 784 HB2 0.06 -0.04 0.12 -0.04 1.64 1.75 2x36A1 LEU 784 HB3 0.05 0.18 0.24 -0.04 1.64 2.06 2x36A1 LEU 784 HG 0.16 -0.06 0.03 -0.04 1.64 1.73 2x36A1 LEU 784 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 2x36A1 LEU 784 HD23 -0.09 0.03 0.01 -0.04 0.89 0.79 2x36A1 ARG 785 H 0.08 0.48 0.36 -0.55 8.46 8.83 2x36A1 ARG 785 HA 0.05 0.15 0.35 -0.75 4.34 4.14 2x36A1 ARG 785 HB2 0.06 -0.04 0.08 -0.04 1.90 1.95 2x36A1 ARG 785 HB3 0.11 0.04 0.02 -0.04 1.80 1.93 2x36A1 ARG 785 HG2 0.13 -0.03 -0.34 -0.04 1.67 1.38 2x36A1 ARG 785 HG3 0.09 0.18 -0.14 -0.04 1.67 1.75 2x36A1 ARG 785 HD2 0.03 -0.02 -0.24 -0.04 3.22 2.95 2x36A1 ARG 785 HD3 0.02 0.02 -0.23 -0.04 3.22 2.98 2x36A1 ARG 786 H 0.06 0.27 0.35 -0.55 8.46 8.60 2x36A1 ARG 786 HA 0.00 0.13 0.61 -0.75 4.34 4.33 2x36A1 ARG 786 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 2x36A1 ARG 786 HB3 -0.04 0.10 0.15 -0.04 1.80 1.97 2x36A1 ARG 786 HG2 -0.05 0.18 -0.07 -0.04 1.67 1.69 2x36A1 ARG 786 HG3 -0.11 -0.07 -0.17 -0.04 1.67 1.28 2x36A1 ARG 786 HD2 -0.37 0.04 -0.01 -0.04 3.22 2.83 2x36A1 ARG 786 HD3 -0.12 0.00 0.04 -0.04 3.22 3.10 2x36A1 PRO 787 HA 0.02 0.10 0.68 -0.51 4.44 4.73 2x36A1 PRO 787 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 2x36A1 PRO 787 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 2x36A1 PRO 787 HG2 0.01 0.05 -0.08 -0.04 2.03 1.97 2x36A1 PRO 787 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2x36A1 PRO 787 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 2x36A1 PRO 787 HD3 0.00 0.12 0.22 -0.04 3.65 3.95 2x36A1 GLN 788 H 0.00 0.12 0.07 -0.55 8.47 8.11 2x36A1 GLN 788 HA -0.03 0.03 0.18 -0.75 4.36 3.79 2x36A1 GLN 788 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 2x36A1 GLN 788 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 2x36A1 GLN 788 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.23 2x36A1 GLN 788 HG3 0.02 0.01 -0.58 -0.04 2.39 1.81 2x36A1 GLN 788 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 2x36A1 GLN 788 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 2x36A1 ASP 797 HA -0.05 -0.01 0.32 -0.75 4.63 4.15 2x36A1 ASP 797 HB2 0.01 -0.11 0.09 -0.04 2.71 2.66 2x36A1 ASP 797 HB3 0.00 0.08 -0.07 -0.04 2.70 2.67 2x36A1 GLY 798 H -0.09 0.55 0.15 -0.55 8.43 8.49 2x36A1 GLY 798 HA2 -0.64 0.05 -0.17 -0.51 4.01 2.75 2x36A1 GLY 798 HA3 -0.16 0.05 -0.02 -0.51 4.01 3.37 2x36A1 SER 799 H -0.11 0.68 0.49 -0.55 8.46 8.98 2x36A1 SER 799 HA 0.14 0.08 0.60 -0.75 4.49 4.55 2x36A1 SER 799 HB2 0.09 -0.09 0.12 -0.04 3.95 4.03 2x36A1 SER 799 HB3 0.17 0.21 -0.17 -0.04 3.93 4.10 2x36A1 LEU 800 H -0.07 0.22 0.17 -0.55 8.37 8.14 2x36A1 LEU 800 HA -0.17 0.28 0.80 -0.75 4.35 4.50 2x36A1 LEU 800 HB2 -1.39 0.03 -0.08 -0.04 1.64 0.16 2x36A1 LEU 800 HB3 -0.54 -0.06 0.07 -0.04 1.64 1.07 2x36A1 LEU 800 HG -0.22 0.00 -0.28 -0.04 1.64 1.09 2x36A1 LEU 800 HD13 -0.20 0.02 -0.15 -0.04 0.93 0.57 2x36A1 LEU 800 HD23 -0.44 -0.02 -0.14 -0.04 0.89 0.24 2x36A1 GLU 801 H -0.10 0.78 0.41 -0.55 8.60 9.13 2x36A1 GLU 801 HA -0.13 0.13 0.91 -0.75 4.29 4.44 2x36A1 GLU 801 HB2 -0.12 0.03 0.03 -0.04 2.09 1.99 2x36A1 GLU 801 HB3 -0.28 0.02 0.11 -0.04 1.99 1.80 2x36A1 GLU 801 HG2 -0.50 -0.00 -0.31 -0.04 2.34 1.48 2x36A1 GLU 801 HG3 -0.17 -0.02 0.05 -0.04 2.34 2.16 2x36A1 VAL 802 H -0.13 0.21 0.16 -0.55 8.24 7.92 2x36A1 VAL 802 HA -0.03 0.39 1.11 -0.75 4.13 4.84 2x36A1 VAL 802 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 2x36A1 VAL 802 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 2x36A1 VAL 802 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 2x36A1 THR 803 H 0.19 0.74 0.49 -0.55 8.28 9.16 2x36A1 THR 803 HA 0.09 0.16 0.86 -0.75 4.39 4.75 2x36A1 THR 803 HB 0.32 -0.10 0.11 -0.04 4.32 4.62 2x36A1 THR 803 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 2x36A1 GLY 804 H 0.15 -0.01 0.20 -0.55 8.43 8.22 2x36A1 GLY 804 HA2 0.03 0.01 0.29 -0.51 4.01 3.84 2x36A1 GLY 804 HA3 -0.11 0.43 0.62 -0.51 4.01 4.44 2x36A1 GLN 805 H 0.05 -0.05 0.15 -0.55 8.47 8.08 2x36A1 GLN 805 HA 0.02 0.03 0.35 -0.75 4.36 4.01 2x36A1 GLN 805 HB2 0.04 -0.06 -0.44 -0.04 2.15 1.65 2x36A1 GLN 805 HB3 0.01 0.06 0.29 -0.04 2.02 2.34 2x36A1 GLN 805 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 2x36A1 GLN 805 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 2x36A1 GLN 805 HE21 0.03 0.02 -0.01 -0.04 6.97 6.98 2x36A1 GLN 805 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2x36A1 LEU 806 H 0.01 0.08 -0.03 -0.55 8.37 7.89 2x36A1 LEU 806 HA -0.00 0.10 0.37 -0.75 4.35 4.07 2x36A1 LEU 806 HB2 -0.00 0.00 -0.07 -0.04 1.64 1.53 2x36A1 LEU 806 HB3 -0.00 -0.07 -0.13 -0.04 1.64 1.40 2x36A1 LEU 806 HG -0.00 -0.15 -0.43 -0.04 1.64 1.01 2x36A1 LEU 806 HD13 -0.01 0.03 -0.26 -0.04 0.93 0.65 2x36A1 LEU 806 HD23 -0.02 0.06 -0.26 -0.04 0.89 0.63 2x36A1 GLY 807 H -0.01 0.12 0.18 -0.55 8.43 8.17 2x36A1 GLY 807 HA2 -0.00 0.21 0.69 -0.51 4.01 4.40 2x36A1 GLY 807 HA3 -0.01 0.01 0.38 -0.51 4.01 3.89 2x36A1 GLU 808 H -0.00 0.21 0.14 -0.55 8.60 8.40 2x36A1 GLU 808 HA 0.00 0.15 0.16 -0.75 4.29 3.85 2x36A1 GLU 808 HB2 0.00 0.04 0.15 -0.04 2.09 2.23 2x36A1 GLU 808 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2x36A1 GLU 808 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 2x36A1 GLU 808 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 2x36A1 VAL 809 H -0.00 0.08 -0.19 -0.55 8.24 7.58 2x36A1 VAL 809 HA 0.00 0.15 0.43 -0.75 4.13 3.96 2x36A1 VAL 809 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 2x36A1 VAL 809 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 2x36A1 VAL 809 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 2x36A1 MET 810 H -0.00 0.10 -0.25 -0.55 8.47 7.78 2x36A1 MET 810 HA 0.00 0.07 0.40 -0.75 4.52 4.24 2x36A1 MET 810 HB2 -0.00 -0.08 0.07 -0.04 2.15 2.10 2x36A1 MET 810 HB3 -0.00 0.06 -0.05 -0.04 2.03 2.00 2x36A1 MET 810 HG2 -0.01 0.04 -0.05 -0.04 2.63 2.58 2x36A1 MET 810 HG3 -0.01 0.07 -0.10 -0.04 2.56 2.48 2x36A1 MET 810 HE3 0.00 0.01 -0.10 -0.04 2.10 1.97 2x36A1 LYS 811 H 0.00 0.37 -0.32 -0.55 8.42 7.92 2x36A1 LYS 811 HA -0.00 0.04 0.33 -0.75 4.32 3.93 2x36A1 LYS 811 HB2 0.00 0.09 -0.01 -0.04 1.87 1.92 2x36A1 LYS 811 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 2x36A1 LYS 811 HG2 -0.00 -0.05 -0.09 -0.04 1.46 1.28 2x36A1 LYS 811 HG3 -0.00 0.19 -0.31 -0.04 1.46 1.30 2x36A1 LYS 811 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 2x36A1 LYS 811 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2x36A1 LYS 811 HE2 -0.00 -0.07 -0.20 -0.04 2.99 2.68 2x36A1 LYS 811 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2x36A1 GLU 812 H 0.01 0.46 -0.39 -0.55 8.60 8.13 2x36A1 GLU 812 HA 0.02 0.04 0.54 -0.75 4.29 4.14 2x36A1 GLU 812 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2x36A1 GLU 812 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 2x36A1 GLU 812 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2x36A1 GLU 812 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 2x36A1 SER 813 H 0.01 0.37 -0.14 -0.55 8.46 8.16 2x36A1 SER 813 HA 0.02 0.00 0.29 -0.75 4.49 4.05 2x36A1 SER 813 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 2x36A1 SER 813 HB3 0.01 0.12 0.07 -0.04 3.93 4.09 2x36A1 ALA 814 H 0.02 0.48 -0.32 -0.55 8.40 8.03 2x36A1 ALA 814 HA 0.04 0.01 0.48 -0.75 4.34 4.11 2x36A1 ALA 814 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2x36A1 ARG 815 H 0.04 0.41 -0.21 -0.55 8.46 8.15 2x36A1 ARG 815 HA 0.15 0.03 0.47 -0.75 4.34 4.24 2x36A1 ARG 815 HB2 0.05 0.13 0.19 -0.04 1.90 2.23 2x36A1 ARG 815 HB3 0.09 -0.05 -0.03 -0.04 1.80 1.77 2x36A1 ARG 815 HG2 0.10 -0.01 0.05 -0.04 1.67 1.77 2x36A1 ARG 815 HG3 0.04 0.06 0.06 -0.04 1.67 1.78 2x36A1 ARG 815 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 2x36A1 ARG 815 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2x36A1 ILE 816 H 0.06 0.55 -0.23 -0.55 8.25 8.08 2x36A1 ILE 816 HA 0.06 -0.02 0.36 -0.75 4.18 3.84 2x36A1 ILE 816 HB 0.03 0.22 0.20 -0.04 1.89 2.30 2x36A1 ILE 816 HG12 0.03 -0.07 0.01 -0.04 1.49 1.41 2x36A1 ILE 816 HG13 0.03 0.13 0.01 -0.04 1.21 1.34 2x36A1 ILE 816 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.70 2x36A1 ILE 816 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2x36A1 ALA 817 H 0.07 0.40 -0.23 -0.55 8.40 8.10 2x36A1 ALA 817 HA 0.09 -0.03 0.29 -0.75 4.34 3.93 2x36A1 ALA 817 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2x36A1 TYR 818 H 0.20 0.58 -0.14 -0.55 8.29 8.38 2x36A1 TYR 818 HA 0.03 0.02 0.38 -0.75 4.56 4.24 2x36A1 TYR 818 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 2x36A1 TYR 818 HB3 0.03 0.05 0.18 -0.04 2.98 3.20 2x36A1 TYR 818 HD2 0.03 -0.03 -0.03 -0.04 7.15 7.07 2x36A1 TYR 818 HE2 0.02 0.03 -0.10 -0.04 6.85 6.75 2x36A1 THR 819 H 0.12 0.62 -0.04 -0.55 8.28 8.43 2x36A1 THR 819 HA -0.16 0.02 0.40 -0.75 4.39 3.90 2x36A1 THR 819 HB 0.06 0.07 0.10 -0.04 4.32 4.51 2x36A1 THR 819 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2x36A1 PHE 820 H 0.17 0.57 -0.14 -0.55 8.34 8.38 2x36A1 PHE 820 HA -0.03 0.05 0.64 -0.75 4.62 4.53 2x36A1 PHE 820 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 2x36A1 PHE 820 HB3 -0.08 0.04 0.01 -0.04 3.06 3.00 2x36A1 PHE 820 HD2 -0.18 0.14 -0.18 -0.04 7.28 7.02 2x36A1 PHE 820 HE2 -0.36 0.00 -0.28 -0.04 7.38 6.70 2x36A1 PHE 820 HZ 0.15 -0.06 -0.08 -0.04 7.32 7.29 2x36A1 ALA 821 H 0.08 0.93 -0.02 -0.55 8.40 8.85 2x36A1 ALA 821 HA -0.20 -0.04 0.55 -0.75 4.34 3.90 2x36A1 ALA 821 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2x36A1 ARG 822 H -0.12 0.67 -0.17 -0.55 8.46 8.29 2x36A1 ARG 822 HA -0.10 -0.04 0.34 -0.75 4.34 3.80 2x36A1 ARG 822 HB2 -0.22 0.11 0.14 -0.04 1.90 1.89 2x36A1 ARG 822 HB3 -0.16 -0.05 -0.02 -0.04 1.80 1.53 2x36A1 ARG 822 HG2 -0.21 -0.09 -0.18 -0.04 1.67 1.15 2x36A1 ARG 822 HG3 -0.31 0.02 -0.06 -0.04 1.67 1.28 2x36A1 ARG 822 HD2 -1.24 0.02 -0.16 -0.04 3.22 1.80 2x36A1 ARG 822 HD3 -0.68 -0.03 -0.18 -0.04 3.22 2.29 2x36A1 ALA 823 H -0.16 0.52 -0.21 -0.55 8.40 8.00 2x36A1 ALA 823 HA -0.13 0.01 0.29 -0.75 4.34 3.75 2x36A1 ALA 823 HB3 -0.13 0.00 0.12 -0.04 1.41 1.35 2x36A1 PHE 824 H -0.30 0.54 -0.29 -0.55 8.34 7.73 2x36A1 PHE 824 HA -0.37 -0.00 0.31 -0.75 4.62 3.80 2x36A1 PHE 824 HB2 -1.18 0.00 0.04 -0.04 3.15 1.98 2x36A1 PHE 824 HB3 -0.51 0.13 0.08 -0.04 3.06 2.72 2x36A1 PHE 824 HD2 -0.28 0.03 -0.16 -0.04 7.28 6.82 2x36A1 PHE 824 HE2 -0.67 -0.03 -0.06 -0.04 7.38 6.58 2x36A1 PHE 824 HZ -0.81 0.01 -0.05 -0.04 7.32 6.43 2x36A1 LEU 825 H -0.10 0.43 -0.30 -0.55 8.37 7.85 2x36A1 LEU 825 HA -0.06 0.03 0.34 -0.75 4.35 3.91 2x36A1 LEU 825 HB2 0.00 0.07 0.05 -0.04 1.64 1.72 2x36A1 LEU 825 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 2x36A1 LEU 825 HG -0.02 0.11 -0.05 -0.04 1.64 1.64 2x36A1 LEU 825 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2x36A1 LEU 825 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2x36A1 MET 826 H -0.12 0.40 -0.05 -0.55 8.47 8.16 2x36A1 MET 826 HA -0.09 0.08 0.30 -0.75 4.52 4.05 2x36A1 MET 826 HB2 -0.12 0.13 0.11 -0.04 2.15 2.24 2x36A1 MET 826 HB3 -0.10 -0.03 -0.11 -0.04 2.03 1.75 2x36A1 MET 826 HG2 -0.07 0.02 0.04 -0.04 2.63 2.59 2x36A1 MET 826 HG3 -0.08 0.01 0.01 -0.04 2.56 2.46 2x36A1 MET 826 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 2x36A1 GLN 827 H -0.22 0.23 -0.52 -0.55 8.47 7.41 2x36A1 GLN 827 HA -0.14 0.13 0.81 -0.75 4.36 4.40 2x36A1 GLN 827 HB2 -0.18 0.02 0.04 -0.04 2.15 1.99 2x36A1 GLN 827 HB3 -0.33 0.03 0.05 -0.04 2.02 1.73 2x36A1 GLN 827 HG2 -0.17 0.02 -0.15 -0.04 2.40 2.06 2x36A1 GLN 827 HG3 -0.12 -0.01 0.05 -0.04 2.39 2.26 2x36A1 GLN 827 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 2x36A1 GLN 827 HE22 -0.11 0.02 -0.04 -0.04 7.69 7.52 2x36A1 HIS 828 H -0.38 0.51 0.03 -0.55 8.41 8.03 2x36A1 HIS 828 HA -0.30 0.03 0.53 -0.75 4.63 4.14 2x36A1 HIS 828 HB2 -0.95 -0.08 0.12 -0.04 3.26 2.31 2x36A1 HIS 828 HB3 -0.47 0.03 0.12 -0.04 3.20 2.84 2x36A1 HIS 828 HD2 -0.06 -0.01 -0.14 -0.04 6.97 6.72 2x36A1 HIS 828 HE1 0.23 -0.02 0.04 -0.04 7.75 7.96 2x36A1 ALA 829 H -0.17 0.79 -0.19 -0.55 8.40 8.30 2x36A1 ALA 829 HA -0.24 0.12 0.68 -0.75 4.34 4.14 2x36A1 ALA 829 HB3 -0.12 -0.02 0.10 -0.04 1.41 1.34 2x36A1 PRO 830 HA -0.09 0.22 0.26 -0.51 4.44 4.32 2x36A1 PRO 830 HB2 -0.07 -0.08 0.01 -0.04 2.28 2.11 2x36A1 PRO 830 HB3 -0.08 0.06 0.18 -0.04 2.02 2.14 2x36A1 PRO 830 HG2 -0.09 -0.06 0.04 -0.04 2.03 1.89 2x36A1 PRO 830 HG3 -0.11 0.25 0.05 -0.04 2.03 2.17 2x36A1 PRO 830 HD2 -0.11 -0.00 0.04 -0.04 3.68 3.56 2x36A1 PRO 830 HD3 -0.17 0.28 -0.42 -0.04 3.65 3.30 2x36A1 ALA 831 H -0.07 0.06 -0.52 -0.55 8.40 7.32 2x36A1 ALA 831 HA -0.03 0.11 0.58 -0.75 4.34 4.24 2x36A1 ALA 831 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.35 2x36A1 ASN 832 H -0.05 0.78 -0.09 -0.55 8.53 8.63 2x36A1 ASN 832 HA 0.01 0.05 0.53 -0.75 4.76 4.59 2x36A1 ASN 832 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 2x36A1 ASN 832 HB3 -0.02 0.11 0.16 -0.04 2.79 3.00 2x36A1 ASN 832 HD21 -0.06 0.42 -0.09 -0.04 7.03 7.25 2x36A1 ASN 832 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 2x36A1 ASP 833 H 0.03 0.23 0.21 -0.55 8.40 8.32 2x36A1 ASP 833 HA -0.00 0.21 0.74 -0.75 4.63 4.82 2x36A1 ASP 833 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.72 2x36A1 ASP 833 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 2x36A1 TYR 834 H 0.15 0.15 -0.24 -0.55 8.29 7.79 2x36A1 TYR 834 HA -0.01 0.04 0.27 -0.75 4.56 4.11 2x36A1 TYR 834 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 2x36A1 TYR 834 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 2x36A1 TYR 834 HD2 0.02 -0.01 -0.20 -0.04 7.15 6.92 2x36A1 TYR 834 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 2x36A1 LEU 835 H 0.13 0.13 -0.30 -0.55 8.37 7.78 2x36A1 LEU 835 HA 0.16 0.12 0.40 -0.75 4.35 4.29 2x36A1 LEU 835 HB2 0.04 -0.00 0.00 -0.04 1.64 1.64 2x36A1 LEU 835 HB3 -0.01 0.03 -0.16 -0.04 1.64 1.46 2x36A1 LEU 835 HG 0.13 0.00 -0.12 -0.04 1.64 1.61 2x36A1 LEU 835 HD13 0.22 -0.00 -0.14 -0.04 0.93 0.97 2x36A1 LEU 835 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.62 2x36A1 VAL 836 H -0.01 0.08 -0.13 -0.55 8.24 7.64 2x36A1 VAL 836 HA -0.07 0.06 0.55 -0.75 4.13 3.93 2x36A1 VAL 836 HB -0.04 0.09 0.10 -0.04 2.12 2.23 2x36A1 VAL 836 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 2x36A1 VAL 836 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.87 2x36A1 THR 837 H -0.07 0.39 -0.20 -0.55 8.28 7.85 2x36A1 THR 837 HA -0.10 0.16 0.61 -0.75 4.39 4.30 2x36A1 THR 837 HB -0.08 0.07 0.01 -0.04 4.32 4.28 2x36A1 THR 837 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.09 2x36A1 SER 838 H -0.17 0.25 -0.18 -0.55 8.46 7.82 2x36A1 SER 838 HA -0.25 0.10 0.46 -0.75 4.49 4.06 2x36A1 SER 838 HB2 -0.27 0.10 0.07 -0.04 3.95 3.81 2x36A1 SER 838 HB3 -0.29 -0.13 0.01 -0.04 3.93 3.48 2x36A1 HIS 839 H -0.01 0.14 0.10 -0.55 8.41 8.10 2x36A1 HIS 839 HA 0.00 0.18 1.02 -0.75 4.63 5.08 2x36A1 HIS 839 HB2 -0.01 -0.11 0.17 -0.04 3.26 3.27 2x36A1 HIS 839 HB3 -0.00 -0.01 -0.00 -0.04 3.20 3.14 2x36A1 HIS 839 HD2 -0.02 -0.04 -0.07 -0.04 6.97 6.80 2x36A1 HIS 839 HE1 0.00 0.18 -0.02 -0.04 7.75 7.87 2x36A1 ILE 840 H 0.05 0.66 0.27 -0.55 8.25 8.68 2x36A1 ILE 840 HA 0.10 0.23 0.72 -0.75 4.18 4.47 2x36A1 ILE 840 HB 0.04 0.03 0.07 -0.04 1.89 2.00 2x36A1 ILE 840 HG12 0.11 -0.01 -0.30 -0.04 1.49 1.25 2x36A1 ILE 840 HG13 0.05 0.00 -0.35 -0.04 1.21 0.87 2x36A1 ILE 840 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 2x36A1 ILE 840 HD13 0.29 0.00 -0.13 -0.04 0.88 1.00 2x36A1 HIS 841 H 0.17 0.75 0.41 -0.55 8.41 9.19 2x36A1 HIS 841 HA 0.01 0.21 1.01 -0.75 4.63 5.10 2x36A1 HIS 841 HB2 0.03 -0.01 -0.11 -0.04 3.26 3.14 2x36A1 HIS 841 HB3 0.04 -0.00 0.01 -0.04 3.20 3.21 2x36A1 HIS 841 HD2 0.07 0.06 -0.43 -0.04 6.97 6.63 2x36A1 HIS 841 HE1 0.01 -0.04 -0.13 -0.04 7.75 7.54 2x36A1 LEU 842 H 0.15 0.92 0.47 -0.55 8.37 9.36 2x36A1 LEU 842 HA 0.16 0.36 1.25 -0.75 4.35 5.38 2x36A1 LEU 842 HB2 0.05 0.03 -0.08 -0.04 1.64 1.60 2x36A1 LEU 842 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 2x36A1 LEU 842 HG 0.05 -0.08 -0.36 -0.04 1.64 1.21 2x36A1 LEU 842 HD13 0.07 0.06 -0.10 -0.04 0.93 0.91 2x36A1 LEU 842 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2x36A1 HIS 843 H 0.20 0.85 0.34 -0.55 8.41 9.25 2x36A1 HIS 843 HA 0.13 0.16 1.25 -0.75 4.63 5.42 2x36A1 HIS 843 HB2 0.01 -0.03 -0.06 -0.04 3.26 3.14 2x36A1 HIS 843 HB3 0.04 0.02 0.15 -0.04 3.20 3.36 2x36A1 HIS 843 HD2 0.05 0.07 -0.11 -0.04 6.97 6.94 2x36A1 HIS 843 HE1 0.05 -0.11 -0.14 -0.04 7.75 7.50 2x36A1 VAL 844 H -0.21 0.72 0.28 -0.55 8.24 8.48 2x36A1 VAL 844 HA -0.09 0.14 0.87 -0.75 4.13 4.30 2x36A1 VAL 844 HB -0.10 -0.05 0.21 -0.04 2.12 2.14 2x36A1 VAL 844 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2x36A1 VAL 844 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.79 2x36A1 PRO 845 HA -0.16 -0.03 0.29 -0.51 4.44 4.04 2x36A1 PRO 845 HB2 0.09 0.03 0.04 -0.04 2.28 2.40 2x36A1 PRO 845 HB3 0.14 0.09 0.08 -0.04 2.02 2.29 2x36A1 PRO 845 HG2 0.04 0.02 -0.18 -0.04 2.03 1.87 2x36A1 PRO 845 HG3 0.10 0.07 -0.08 -0.04 2.03 2.08 2x36A1 PRO 845 HD2 -0.03 0.02 -0.07 -0.04 3.68 3.56 2x36A1 PRO 845 HD3 -0.02 0.24 0.09 -0.04 3.65 3.92 2x36A1 GLU 846 H 0.04 0.06 0.17 -0.55 8.60 8.33 2x36A1 GLU 846 HA -0.01 0.12 0.23 -0.75 4.29 3.88 2x36A1 GLU 846 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 2x36A1 GLU 846 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.97 2x36A1 GLU 846 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 2x36A1 GLU 846 HG3 0.01 0.17 0.07 -0.04 2.34 2.55 2x36A1 GLY 847 H 0.00 0.16 0.06 -0.55 8.43 8.11 2x36A1 GLY 847 HA2 0.02 -0.02 0.28 -0.51 4.01 3.77 2x36A1 GLY 847 HA3 0.03 0.19 0.52 -0.51 4.01 4.24 2x36A1 ALA 848 H 0.01 0.19 -0.03 -0.55 8.40 8.03 2x36A1 ALA 848 HA 0.01 0.16 0.15 -0.75 4.34 3.90 2x36A1 ALA 848 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.36 2x36A1 THR 849 H -0.15 0.57 0.40 -0.55 8.28 8.55 2x36A1 THR 849 HA -0.12 0.15 0.65 -0.75 4.39 4.32 2x36A1 THR 849 HB -0.24 -0.07 0.11 -0.04 4.32 4.07 2x36A1 THR 849 HG23 -0.37 0.04 -0.00 -0.04 1.22 0.84 2x36A1 PRO 850 HA -0.04 0.09 0.51 -0.51 4.44 4.50 2x36A1 PRO 850 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 2x36A1 PRO 850 HB3 -0.04 0.01 0.08 -0.04 2.02 2.04 2x36A1 PRO 850 HG2 -0.06 0.07 0.11 -0.04 2.03 2.11 2x36A1 PRO 850 HG3 -0.04 0.06 0.12 -0.04 2.03 2.13 2x36A1 PRO 850 HD2 -0.11 0.08 0.25 -0.04 3.68 3.87 2x36A1 PRO 850 HD3 -0.07 0.22 0.21 -0.04 3.65 3.97 2x36A1 LYS 851 H -0.13 0.11 -0.24 -0.55 8.42 7.61 2x36A1 LYS 851 HA -0.02 0.14 0.49 -0.75 4.32 4.18 2x36A1 LYS 851 HB2 -0.19 -0.02 0.04 -0.04 1.87 1.65 2x36A1 LYS 851 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 2x36A1 LYS 851 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 2x36A1 LYS 851 HG3 -0.10 0.03 0.02 -0.04 1.46 1.37 2x36A1 LYS 851 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2x36A1 LYS 851 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2x36A1 LYS 851 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2x36A1 LYS 851 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2x36A1 ASP 852 H -0.06 0.29 -0.31 -0.55 8.40 7.77 2x36A1 ASP 852 HA 0.13 0.07 0.29 -0.75 4.63 4.38 2x36A1 ASP 852 HB2 0.11 -0.05 0.08 -0.04 2.71 2.81 2x36A1 ASP 852 HB3 0.03 0.14 0.14 -0.04 2.70 2.98 2x36A1 GLY 853 H -0.00 0.25 -0.41 -0.55 8.43 7.72 2x36A1 GLY 853 HA2 0.01 0.02 0.10 -0.51 4.01 3.63 2x36A1 GLY 853 HA3 0.00 0.06 0.25 -0.51 4.01 3.81 2x36A1 PRO 854 HA 0.01 0.06 0.57 -0.51 4.44 4.57 2x36A1 PRO 854 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2x36A1 PRO 854 HB3 0.01 0.00 0.08 -0.04 2.02 2.08 2x36A1 PRO 854 HG2 0.01 0.07 0.02 -0.04 2.03 2.09 2x36A1 PRO 854 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 2x36A1 PRO 854 HD2 0.02 0.29 -0.19 -0.04 3.68 3.76 2x36A1 PRO 854 HD3 0.01 0.08 0.00 -0.04 3.65 3.70 2x36A1 SER 855 H 0.04 0.63 -0.32 -0.55 8.46 8.25 2x36A1 SER 855 HA 0.02 -0.02 0.15 -0.75 4.49 3.89 2x36A1 SER 855 HB2 0.03 -0.13 0.17 -0.04 3.95 3.97 2x36A1 SER 855 HB3 0.06 -0.02 0.13 -0.04 3.93 4.05 2x36A1 ALA 856 H 0.02 0.45 -0.38 -0.55 8.40 7.94 2x36A1 ALA 856 HA 0.01 0.09 0.62 -0.75 4.34 4.31 2x36A1 ALA 856 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2x36A1 GLY 857 H 0.02 0.35 -0.48 -0.55 8.43 7.77 2x36A1 GLY 857 HA2 0.03 0.04 0.29 -0.51 4.01 3.85 2x36A1 GLY 857 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 2x36A1 CYS 858 H 0.04 0.46 -0.08 -0.55 8.50 8.38 2x36A1 CYS 858 HA 0.21 0.03 0.36 -0.75 4.58 4.42 2x36A1 CYS 858 HB2 0.11 0.01 -0.10 -0.04 2.97 2.96 2x36A1 CYS 858 HB3 0.10 0.00 -0.09 -0.04 2.97 2.94 2x36A1 THR 859 H 0.04 0.13 -0.41 -0.55 8.28 7.49 2x36A1 THR 859 HA 0.02 0.11 0.36 -0.75 4.39 4.14 2x36A1 THR 859 HB 0.01 0.11 -0.02 -0.04 4.32 4.38 2x36A1 THR 859 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.88 2x36A1 ILE 860 H 0.05 0.54 -0.16 -0.55 8.25 8.12 2x36A1 ILE 860 HA 0.06 0.07 0.48 -0.75 4.18 4.04 2x36A1 ILE 860 HB 0.05 0.09 0.07 -0.04 1.89 2.06 2x36A1 ILE 860 HG12 0.04 0.01 -0.05 -0.04 1.49 1.44 2x36A1 ILE 860 HG13 0.03 0.05 -0.01 -0.04 1.21 1.24 2x36A1 ILE 860 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2x36A1 ILE 860 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.69 2x36A1 VAL 861 H 0.08 0.38 -0.26 -0.55 8.24 7.90 2x36A1 VAL 861 HA 0.04 0.06 0.32 -0.75 4.13 3.79 2x36A1 VAL 861 HB 0.09 0.08 0.14 -0.04 2.12 2.39 2x36A1 VAL 861 HG13 -0.62 -0.02 -0.13 -0.04 0.97 0.17 2x36A1 VAL 861 HG23 0.01 0.06 -0.00 -0.04 0.95 0.97 2x36A1 THR 862 H 0.18 0.58 -0.24 -0.55 8.28 8.26 2x36A1 THR 862 HA 0.37 -0.02 0.07 -0.75 4.39 4.06 2x36A1 THR 862 HB 0.10 0.09 0.08 -0.04 4.32 4.56 2x36A1 THR 862 HG23 0.10 -0.00 -0.17 -0.04 1.22 1.12 2x36A1 ALA 863 H 0.10 0.64 -0.09 -0.55 8.40 8.51 2x36A1 ALA 863 HA 0.10 -0.02 0.28 -0.75 4.34 3.94 2x36A1 ALA 863 HB3 0.07 0.06 -0.08 -0.04 1.41 1.41 2x36A1 LEU 864 H 0.10 0.58 -0.35 -0.55 8.37 8.14 2x36A1 LEU 864 HA 0.10 0.01 0.40 -0.75 4.35 4.11 2x36A1 LEU 864 HB2 0.09 0.19 0.13 -0.04 1.64 2.01 2x36A1 LEU 864 HB3 0.13 -0.08 -0.04 -0.04 1.64 1.61 2x36A1 LEU 864 HG 0.10 0.15 0.00 -0.04 1.64 1.86 2x36A1 LEU 864 HD13 0.16 -0.03 -0.21 -0.04 0.93 0.81 2x36A1 LEU 864 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 2x36A1 LEU 865 H 0.09 0.45 -0.14 -0.55 8.37 8.22 2x36A1 LEU 865 HA 0.00 -0.00 0.25 -0.75 4.35 3.85 2x36A1 LEU 865 HB2 0.13 0.11 0.03 -0.04 1.64 1.88 2x36A1 LEU 865 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2x36A1 LEU 865 HG -0.01 0.18 0.01 -0.04 1.64 1.77 2x36A1 LEU 865 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.55 2x36A1 LEU 865 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 2x36A1 SER 866 H 0.16 0.63 -0.12 -0.55 8.46 8.57 2x36A1 SER 866 HA 0.01 0.14 0.56 -0.75 4.49 4.45 2x36A1 SER 866 HB2 0.45 0.09 0.09 -0.04 3.95 4.54 2x36A1 SER 866 HB3 0.14 0.01 0.19 -0.04 3.93 4.23 2x36A1 LEU 867 H 0.03 0.52 -0.20 -0.55 8.37 8.18 2x36A1 LEU 867 HA -0.04 0.00 0.23 -0.75 4.35 3.79 2x36A1 LEU 867 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 2x36A1 LEU 867 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 2x36A1 LEU 867 HG 0.08 0.10 -0.20 -0.04 1.64 1.57 2x36A1 LEU 867 HD13 0.22 -0.05 -0.20 -0.04 0.93 0.86 2x36A1 LEU 867 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 2x36A1 ALA 868 H -0.14 0.63 -0.10 -0.55 8.40 8.25 2x36A1 ALA 868 HA -1.43 -0.04 0.26 -0.75 4.34 2.38 2x36A1 ALA 868 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 2x36A1 MET 869 H -0.16 0.66 -0.10 -0.55 8.47 8.32 2x36A1 MET 869 HA -0.10 0.05 0.71 -0.75 4.52 4.43 2x36A1 MET 869 HB2 -0.16 0.19 0.13 -0.04 2.15 2.27 2x36A1 MET 869 HB3 -0.08 -0.06 0.08 -0.04 2.03 1.94 2x36A1 MET 869 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.56 2x36A1 MET 869 HG3 -0.05 0.01 0.04 -0.04 2.56 2.52 2x36A1 MET 869 HE3 -0.76 0.02 -0.16 -0.04 2.10 1.17 2x36A1 GLY 870 H -0.19 0.36 -0.50 -0.55 8.43 7.55 2x36A1 GLY 870 HA2 -0.06 0.04 0.28 -0.51 4.01 3.76 2x36A1 GLY 870 HA3 -0.05 -0.05 0.47 -0.51 4.01 3.87 2x36A1 ARG 871 H -0.03 0.11 -0.32 -0.55 8.46 7.66 2x36A1 ARG 871 HA 0.05 0.20 0.89 -0.75 4.34 4.72 2x36A1 ARG 871 HB2 -0.00 -0.07 0.02 -0.04 1.90 1.80 2x36A1 ARG 871 HB3 0.18 0.07 -0.07 -0.04 1.80 1.94 2x36A1 ARG 871 HG2 0.02 0.10 -0.18 -0.04 1.67 1.56 2x36A1 ARG 871 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 2x36A1 ARG 871 HD2 0.05 0.03 0.01 -0.04 3.22 3.28 2x36A1 ARG 871 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2x36A1 PRO 872 HA 0.07 0.00 0.46 -0.51 4.44 4.45 2x36A1 PRO 872 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.18 2x36A1 PRO 872 HB3 -0.02 0.25 -0.06 -0.04 2.02 2.16 2x36A1 PRO 872 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2x36A1 PRO 872 HG3 0.01 -0.00 -0.05 -0.04 2.03 1.94 2x36A1 PRO 872 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 2x36A1 PRO 872 HD3 0.03 0.21 0.18 -0.04 3.65 4.03 2x36A1 VAL 873 H -0.05 0.12 0.14 -0.55 8.24 7.91 2x36A1 VAL 873 HA -0.53 0.20 0.52 -0.75 4.13 3.57 2x36A1 VAL 873 HB -0.14 0.01 0.13 -0.04 2.12 2.08 2x36A1 VAL 873 HG13 -0.29 0.05 -0.04 -0.04 0.97 0.64 2x36A1 VAL 873 HG23 -0.20 -0.03 -0.02 -0.04 0.95 0.64 2x36A1 ARG 874 H -0.36 0.40 0.34 -0.55 8.46 8.28 2x36A1 ARG 874 HA -0.12 -0.03 0.41 -0.75 4.34 3.85 2x36A1 ARG 874 HB2 -0.17 0.00 0.13 -0.04 1.90 1.82 2x36A1 ARG 874 HB3 -0.23 -0.01 0.26 -0.04 1.80 1.78 2x36A1 ARG 874 HG2 -0.11 0.05 -0.47 -0.04 1.67 1.09 2x36A1 ARG 874 HG3 -0.09 -0.10 0.04 -0.04 1.67 1.48 2x36A1 ARG 874 HD2 -0.11 -0.04 0.03 -0.04 3.22 3.06 2x36A1 ARG 874 HD3 -0.16 0.11 0.04 -0.04 3.22 3.17 2x36A1 GLN 875 H -0.06 0.05 0.21 -0.55 8.47 8.13 2x36A1 GLN 875 HA -0.04 0.04 0.48 -0.75 4.36 4.08 2x36A1 GLN 875 HB2 -0.03 -0.04 0.23 -0.04 2.15 2.27 2x36A1 GLN 875 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 2x36A1 GLN 875 HG2 0.01 0.13 0.21 -0.04 2.40 2.71 2x36A1 GLN 875 HG3 -0.00 -0.04 0.16 -0.04 2.39 2.47 2x36A1 GLN 875 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2x36A1 GLN 875 HE22 -0.00 -0.00 0.05 -0.04 7.69 7.70 2x36A1 ASN 876 H -0.03 0.19 0.26 -0.55 8.53 8.41 2x36A1 ASN 876 HA -0.02 0.08 0.38 -0.75 4.76 4.44 2x36A1 ASN 876 HB2 -0.02 0.14 0.08 -0.04 2.88 3.04 2x36A1 ASN 876 HB3 -0.01 -0.18 0.38 -0.04 2.79 2.94 2x36A1 ASN 876 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2x36A1 ASN 876 HD22 -0.00 -0.00 -0.11 -0.04 7.74 7.58 2x36A1 LEU 877 H -0.09 0.21 -0.31 -0.55 8.37 7.63 2x36A1 LEU 877 HA -0.10 0.21 0.74 -0.75 4.35 4.45 2x36A1 LEU 877 HB2 -0.14 0.09 -0.04 -0.04 1.64 1.51 2x36A1 LEU 877 HB3 -0.15 -0.02 0.08 -0.04 1.64 1.50 2x36A1 LEU 877 HG -0.16 -0.08 -0.19 -0.04 1.64 1.17 2x36A1 LEU 877 HD13 -0.16 0.03 -0.09 -0.04 0.93 0.67 2x36A1 LEU 877 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 2x36A1 ALA 878 H -0.11 0.66 0.42 -0.55 8.40 8.82 2x36A1 ALA 878 HA -0.13 0.28 0.43 -0.75 4.34 4.16 2x36A1 ALA 878 HB3 -0.09 -0.02 -0.10 -0.04 1.41 1.16 2x36A1 MET 879 H -0.09 0.35 0.27 -0.55 8.47 8.45 2x36A1 MET 879 HA -0.11 0.28 0.99 -0.75 4.52 4.92 2x36A1 MET 879 HB2 -0.09 -0.00 0.04 -0.04 2.15 2.06 2x36A1 MET 879 HB3 -0.12 0.07 -0.32 -0.04 2.03 1.61 2x36A1 MET 879 HG2 -0.08 0.18 -0.01 -0.04 2.63 2.68 2x36A1 MET 879 HG3 -0.04 -0.13 -0.23 -0.04 2.56 2.12 2x36A1 MET 879 HE3 -0.13 0.03 -0.15 -0.04 2.10 1.82 2x36A1 THR 880 H -0.07 0.56 0.36 -0.55 8.28 8.58 2x36A1 THR 880 HA -0.02 0.11 0.42 -0.75 4.39 4.15 2x36A1 THR 880 HB -0.03 0.10 0.21 -0.04 4.32 4.57 2x36A1 THR 880 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.10 2x36A1 GLY 881 H -0.00 0.51 0.27 -0.55 8.43 8.66 2x36A1 GLY 881 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 2x36A1 GLY 881 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 2x36A1 GLU 882 H -0.01 0.31 0.12 -0.55 8.60 8.47 2x36A1 GLU 882 HA -0.00 0.18 0.76 -0.75 4.29 4.48 2x36A1 GLU 882 HB2 0.01 -0.05 -0.16 -0.04 2.09 1.85 2x36A1 GLU 882 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 2x36A1 GLU 882 HG2 -0.02 0.03 -0.30 -0.04 2.34 2.01 2x36A1 GLU 882 HG3 -0.00 0.07 0.05 -0.04 2.34 2.41 2x36A1 VAL 883 H -0.03 0.18 0.20 -0.55 8.24 8.03 2x36A1 VAL 883 HA -0.09 0.38 1.02 -0.75 4.13 4.68 2x36A1 VAL 883 HB -0.12 0.01 -0.04 -0.04 2.12 1.92 2x36A1 VAL 883 HG13 -0.41 0.07 -0.14 -0.04 0.97 0.44 2x36A1 VAL 883 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.62 2x36A1 SER 884 H -0.14 0.55 0.17 -0.55 8.46 8.50 2x36A1 SER 884 HA -0.06 0.19 0.70 -0.75 4.49 4.57 2x36A1 SER 884 HB2 -0.03 -0.01 0.18 -0.04 3.95 4.05 2x36A1 SER 884 HB3 -0.05 0.13 0.08 -0.04 3.93 4.05 2x36A1 LEU 885 H -0.01 0.17 0.16 -0.55 8.37 8.14 2x36A1 LEU 885 HA 0.04 0.20 0.49 -0.75 4.35 4.33 2x36A1 LEU 885 HB2 0.03 -0.04 0.13 -0.04 1.64 1.72 2x36A1 LEU 885 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 2x36A1 LEU 885 HG 0.02 -0.04 0.05 -0.04 1.64 1.62 2x36A1 LEU 885 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 2x36A1 LEU 885 HD23 0.05 0.03 0.03 -0.04 0.89 0.96 2x36A1 THR 886 H -0.00 -0.06 -0.30 -0.55 8.28 7.38 2x36A1 THR 886 HA 0.24 0.35 0.93 -0.75 4.39 5.15 2x36A1 THR 886 HB 0.11 0.08 0.17 -0.04 4.32 4.64 2x36A1 THR 886 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 2x36A1 GLY 887 H -0.43 0.50 -0.32 -0.55 8.43 7.63 2x36A1 GLY 887 HA2 -1.20 0.10 0.23 -0.51 4.01 2.63 2x36A1 GLY 887 HA3 -0.18 0.09 0.40 -0.51 4.01 3.81 2x36A1 LYS 888 H -0.01 -0.06 -0.46 -0.55 8.42 7.33 2x36A1 LYS 888 HA -0.09 0.19 0.67 -0.75 4.32 4.34 2x36A1 LYS 888 HB2 0.07 0.04 0.07 -0.04 1.87 2.00 2x36A1 LYS 888 HB3 -0.02 -0.13 0.08 -0.04 1.79 1.68 2x36A1 LYS 888 HG2 -0.10 0.07 -0.20 -0.04 1.46 1.20 2x36A1 LYS 888 HG3 -0.18 0.08 0.10 -0.04 1.46 1.42 2x36A1 LYS 888 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 2x36A1 LYS 888 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.52 2x36A1 LYS 888 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2x36A1 LYS 888 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 2x36A1 ILE 889 H -0.19 0.51 0.20 -0.55 8.25 8.22 2x36A1 ILE 889 HA -0.07 0.36 1.04 -0.75 4.18 4.76 2x36A1 ILE 889 HB -0.09 -0.04 -0.13 -0.04 1.89 1.59 2x36A1 ILE 889 HG12 -0.03 0.01 -0.27 -0.04 1.49 1.16 2x36A1 ILE 889 HG13 -0.03 0.07 -0.43 -0.04 1.21 0.78 2x36A1 ILE 889 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2x36A1 ILE 889 HD13 -0.05 -0.04 -0.61 -0.04 0.88 0.13 2x36A1 LEU 890 H -0.04 0.74 0.25 -0.55 8.37 8.77 2x36A1 LEU 890 HA -0.04 0.10 0.60 -0.75 4.35 4.26 2x36A1 LEU 890 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.54 2x36A1 LEU 890 HB3 -0.01 0.09 0.04 -0.04 1.64 1.71 2x36A1 LEU 890 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2x36A1 LEU 890 HD13 -0.05 0.04 -0.38 -0.04 0.93 0.51 2x36A1 LEU 890 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2x36A1 PRO 891 HA -0.02 0.01 0.62 -0.51 4.44 4.55 2x36A1 PRO 891 HB2 -0.01 0.11 -0.08 -0.04 2.28 2.25 2x36A1 PRO 891 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.88 2x36A1 PRO 891 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2x36A1 PRO 891 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 2x36A1 PRO 891 HD2 -0.02 0.09 0.26 -0.04 3.68 3.96 2x36A1 PRO 891 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 2x36A1 VAL 892 H -0.01 0.12 0.20 -0.55 8.24 7.99 2x36A1 VAL 892 HA 0.04 0.17 0.71 -0.75 4.13 4.29 2x36A1 VAL 892 HB 0.05 -0.02 0.21 -0.04 2.12 2.32 2x36A1 VAL 892 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2x36A1 VAL 892 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.89 2x36A1 GLY 893 H 0.11 0.12 0.11 -0.55 8.43 8.22 2x36A1 GLY 893 HA2 -0.18 0.15 0.63 -0.51 4.01 4.10 2x36A1 GLY 893 HA3 -0.05 0.04 0.34 -0.51 4.01 3.84 2x36A1 GLY 894 H -1.35 0.17 0.13 -0.55 8.43 6.83 2x36A1 GLY 894 HA2 -1.62 0.05 0.33 -0.51 4.01 2.25 2x36A1 GLY 894 HA3 -1.15 0.13 0.40 -0.51 4.01 2.87 2x36A1 ILE 895 H -0.33 0.10 -0.22 -0.55 8.25 7.25 2x36A1 ILE 895 HA -0.12 0.16 0.14 -0.75 4.18 3.61 2x36A1 ILE 895 HB -0.09 -0.00 -0.07 -0.04 1.89 1.69 2x36A1 ILE 895 HG12 -0.13 -0.10 -0.26 -0.04 1.49 0.96 2x36A1 ILE 895 HG13 -0.06 0.01 -0.07 -0.04 1.21 1.05 2x36A1 ILE 895 HG23 0.07 0.03 -0.25 -0.04 0.93 0.74 2x36A1 ILE 895 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.73 2x36A1 LYS 896 H -0.20 0.06 -0.14 -0.55 8.42 7.59 2x36A1 LYS 896 HA -0.09 0.18 0.45 -0.75 4.32 4.10 2x36A1 LYS 896 HB2 -0.12 0.10 0.06 -0.04 1.87 1.87 2x36A1 LYS 896 HB3 -0.14 -0.06 0.04 -0.04 1.79 1.58 2x36A1 LYS 896 HG2 -0.08 0.00 -0.31 -0.04 1.46 1.04 2x36A1 LYS 896 HG3 -0.11 0.02 0.02 -0.04 1.46 1.35 2x36A1 LYS 896 HD2 -0.09 0.04 0.02 -0.04 1.69 1.62 2x36A1 LYS 896 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 2x36A1 LYS 896 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2x36A1 LYS 896 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 2x36A1 GLU 897 H -0.22 0.05 -0.29 -0.55 8.60 7.60 2x36A1 GLU 897 HA -0.03 0.07 0.33 -0.75 4.29 3.90 2x36A1 GLU 897 HB2 -0.19 0.07 0.02 -0.04 2.09 1.95 2x36A1 GLU 897 HB3 0.07 0.03 -0.40 -0.04 1.99 1.65 2x36A1 GLU 897 HG2 0.20 0.13 -0.10 -0.04 2.34 2.53 2x36A1 GLU 897 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 2x36A1 LYS 898 H -0.11 0.31 -0.50 -0.55 8.42 7.57 2x36A1 LYS 898 HA 0.00 0.03 0.31 -0.75 4.32 3.91 2x36A1 LYS 898 HB2 -0.06 0.06 0.03 -0.04 1.87 1.85 2x36A1 LYS 898 HB3 -0.03 -0.01 -0.11 -0.04 1.79 1.60 2x36A1 LYS 898 HG2 0.04 -0.05 -0.48 -0.04 1.46 0.92 2x36A1 LYS 898 HG3 -0.04 0.06 -0.15 -0.04 1.46 1.28 2x36A1 LYS 898 HD2 -0.05 -0.03 -0.23 -0.04 1.69 1.34 2x36A1 LYS 898 HD3 -0.00 0.05 -0.13 -0.04 1.68 1.56 2x36A1 LYS 898 HE2 0.12 -0.07 -0.03 -0.04 2.99 2.98 2x36A1 LYS 898 HE3 0.12 -0.11 -0.06 -0.04 2.99 2.91 2x36A1 THR 899 H -0.03 0.35 -0.25 -0.55 8.28 7.80 2x36A1 THR 899 HA 0.01 0.09 0.33 -0.75 4.39 4.07 2x36A1 THR 899 HB 0.01 -0.03 0.00 -0.04 4.32 4.26 2x36A1 THR 899 HG23 0.15 0.02 -0.20 -0.04 1.22 1.15 2x36A1 ILE 900 H -0.03 0.42 -0.12 -0.55 8.25 7.98 2x36A1 ILE 900 HA -0.01 0.07 0.52 -0.75 4.18 4.00 2x36A1 ILE 900 HB -0.01 0.03 0.15 -0.04 1.89 2.02 2x36A1 ILE 900 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.45 2x36A1 ILE 900 HG13 -0.06 0.04 0.08 -0.04 1.21 1.23 2x36A1 ILE 900 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 2x36A1 ILE 900 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 2x36A1 ALA 901 H 0.01 0.45 -0.38 -0.55 8.40 7.93 2x36A1 ALA 901 HA 0.03 0.02 0.11 -0.75 4.34 3.74 2x36A1 ALA 901 HB3 0.03 -0.02 -0.17 -0.04 1.41 1.20 2x36A1 ALA 902 H 0.00 0.51 -0.15 -0.55 8.40 8.21 2x36A1 ALA 902 HA -0.01 0.00 0.38 -0.75 4.34 3.96 2x36A1 ALA 902 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.39 2x36A1 LYS 903 H 0.01 0.47 -0.38 -0.55 8.42 7.97 2x36A1 LYS 903 HA 0.01 0.12 0.34 -0.75 4.32 4.04 2x36A1 LYS 903 HB2 0.01 0.00 0.25 -0.04 1.87 2.08 2x36A1 LYS 903 HB3 0.02 -0.07 0.05 -0.04 1.79 1.74 2x36A1 LYS 903 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2x36A1 LYS 903 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2x36A1 LYS 903 HD2 0.02 -0.10 0.04 -0.04 1.69 1.62 2x36A1 LYS 903 HD3 0.02 0.04 -0.08 -0.04 1.68 1.63 2x36A1 LYS 903 HE2 0.03 -0.17 0.06 -0.04 2.99 2.87 2x36A1 LYS 903 HE3 0.03 -0.13 0.01 -0.04 2.99 2.86 2x36A1 ARG 904 H 0.02 0.61 0.05 -0.55 8.46 8.60 2x36A1 ARG 904 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 2x36A1 ARG 904 HB2 0.03 -0.07 0.08 -0.04 1.90 1.90 2x36A1 ARG 904 HB3 0.03 0.07 0.08 -0.04 1.80 1.94 2x36A1 ARG 904 HG2 0.04 0.03 -0.15 -0.04 1.67 1.55 2x36A1 ARG 904 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 2x36A1 ARG 904 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 2x36A1 ARG 904 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2x36A1 ALA 905 H 0.03 0.41 -0.47 -0.55 8.40 7.82 2x36A1 ALA 905 HA 0.05 0.08 0.61 -0.75 4.34 4.33 2x36A1 ALA 905 HB3 0.07 -0.04 0.11 -0.04 1.41 1.50 2x36A1 GLY 906 H 0.03 0.50 -0.40 -0.55 8.43 8.01 2x36A1 GLY 906 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2x36A1 GLY 906 HA3 0.03 0.00 0.57 -0.51 4.01 4.11 2x36A1 VAL 907 H 0.01 0.65 0.01 -0.55 8.24 8.35 2x36A1 VAL 907 HA -0.01 0.07 0.60 -0.75 4.13 4.03 2x36A1 VAL 907 HB -0.02 -0.05 0.02 -0.04 2.12 2.04 2x36A1 VAL 907 HG13 -0.05 0.06 -0.21 -0.04 0.97 0.73 2x36A1 VAL 907 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 2x36A1 THR 908 H -0.02 0.37 0.35 -0.55 8.28 8.42 2x36A1 THR 908 HA -0.01 0.28 0.96 -0.75 4.39 4.87 2x36A1 THR 908 HB -0.00 0.03 0.06 -0.04 4.32 4.36 2x36A1 THR 908 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 2x36A1 CYS 909 H -0.04 0.34 0.05 -0.55 8.50 8.31 2x36A1 CYS 909 HA -0.04 0.29 0.94 -0.75 4.58 5.02 2x36A1 CYS 909 HB2 -0.02 0.01 -0.13 -0.04 2.97 2.80 2x36A1 CYS 909 HB3 -0.06 -0.01 0.05 -0.04 2.97 2.92 2x36A1 ILE 910 H -0.12 0.60 0.31 -0.55 8.25 8.48 2x36A1 ILE 910 HA -0.12 0.34 0.96 -0.75 4.18 4.60 2x36A1 ILE 910 HB -0.11 0.03 -0.18 -0.04 1.89 1.59 2x36A1 ILE 910 HG12 -0.21 -0.08 -0.26 -0.04 1.49 0.90 2x36A1 ILE 910 HG13 -0.13 0.10 -0.10 -0.04 1.21 1.04 2x36A1 ILE 910 HG23 -0.33 -0.01 -0.17 -0.04 0.93 0.38 2x36A1 ILE 910 HD13 -0.06 -0.02 -0.21 -0.04 0.88 0.56 2x36A1 VAL 911 H -0.15 0.53 0.42 -0.55 8.24 8.48 2x36A1 VAL 911 HA -0.19 0.28 1.02 -0.75 4.13 4.49 2x36A1 VAL 911 HB -0.14 -0.06 0.17 -0.04 2.12 2.04 2x36A1 VAL 911 HG13 -0.14 -0.02 -0.11 -0.04 0.97 0.66 2x36A1 VAL 911 HG23 -0.18 0.02 -0.14 -0.04 0.95 0.61 2x36A1 LEU 912 H -0.29 0.62 0.31 -0.55 8.37 8.46 2x36A1 LEU 912 HA -0.11 0.26 0.89 -0.75 4.35 4.64 2x36A1 LEU 912 HB2 -0.28 -0.03 -0.16 -0.04 1.64 1.13 2x36A1 LEU 912 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.56 2x36A1 LEU 912 HG -0.37 0.00 -0.38 -0.04 1.64 0.85 2x36A1 LEU 912 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2x36A1 LEU 912 HD23 -0.11 0.04 -0.07 -0.04 0.89 0.70 2x36A1 PRO 913 HA -0.01 0.23 0.65 -0.51 4.44 4.81 2x36A1 PRO 913 HB2 -0.01 -0.20 -0.05 -0.04 2.28 1.98 2x36A1 PRO 913 HB3 -0.03 0.17 -0.26 -0.04 2.02 1.86 2x36A1 PRO 913 HG2 -0.02 -0.16 0.12 -0.04 2.03 1.93 2x36A1 PRO 913 HG3 -0.03 0.13 0.08 -0.04 2.03 2.17 2x36A1 PRO 913 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 2x36A1 PRO 913 HD3 -0.04 0.44 0.21 -0.04 3.65 4.21 2x36A1 ALA 914 H 0.01 0.74 0.26 -0.55 8.40 8.87 2x36A1 ALA 914 HA -0.00 0.04 0.23 -0.75 4.34 3.86 2x36A1 ALA 914 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 2x36A1 GLU 915 H -0.04 0.16 -0.20 -0.55 8.60 7.97 2x36A1 GLU 915 HA -0.07 0.10 0.59 -0.75 4.29 4.16 2x36A1 GLU 915 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 2x36A1 GLU 915 HB3 -0.03 0.01 0.12 -0.04 1.99 2.05 2x36A1 GLU 915 HG2 -0.04 0.01 0.07 -0.04 2.34 2.35 2x36A1 GLU 915 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2x36A1 ASN 916 H -0.02 0.81 -0.32 -0.55 8.53 8.45 2x36A1 ASN 916 HA -0.04 0.14 0.92 -0.75 4.76 5.03 2x36A1 ASN 916 HB2 0.03 0.21 0.07 -0.04 2.88 3.14 2x36A1 ASN 916 HB3 0.01 -0.07 0.12 -0.04 2.79 2.81 2x36A1 ASN 916 HD21 -0.04 0.38 0.11 -0.04 7.03 7.44 2x36A1 ASN 916 HD22 -0.04 -0.10 0.09 -0.04 7.74 7.66 2x36A1 LYS 917 H -0.23 0.46 -0.29 -0.55 8.42 7.80 2x36A1 LYS 917 HA -0.95 0.08 0.36 -0.75 4.32 3.05 2x36A1 LYS 917 HB2 -0.32 0.15 0.19 -0.04 1.87 1.85 2x36A1 LYS 917 HB3 -0.29 -0.03 -0.10 -0.04 1.79 1.34 2x36A1 LYS 917 HG2 -1.21 -0.01 0.03 -0.04 1.46 0.22 2x36A1 LYS 917 HG3 -1.49 -0.01 0.06 -0.04 1.46 -0.02 2x36A1 LYS 917 HD2 -0.24 0.05 0.05 -0.04 1.69 1.51 2x36A1 LYS 917 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.51 2x36A1 LYS 917 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2x36A1 LYS 917 HE3 -0.24 -0.01 0.01 -0.04 2.99 2.70 2x36A1 LYS 918 H -0.10 0.18 -0.26 -0.55 8.42 7.68 2x36A1 LYS 918 HA 0.07 0.11 0.34 -0.75 4.32 4.09 2x36A1 LYS 918 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 2x36A1 LYS 918 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2x36A1 LYS 918 HG2 -0.03 0.07 -0.00 -0.04 1.46 1.46 2x36A1 LYS 918 HG3 -0.02 -0.02 -0.26 -0.04 1.46 1.11 2x36A1 LYS 918 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2x36A1 LYS 918 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2x36A1 LYS 918 HE2 -0.01 -0.01 -0.26 -0.04 2.99 2.66 2x36A1 LYS 918 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 2x36A1 ASP 919 H -0.04 0.13 -0.26 -0.55 8.40 7.68 2x36A1 ASP 919 HA -0.03 0.10 0.58 -0.75 4.63 4.52 2x36A1 ASP 919 HB2 -0.01 0.15 -0.03 -0.04 2.71 2.78 2x36A1 ASP 919 HB3 -0.06 -0.12 0.01 -0.04 2.70 2.49 2x36A1 PHE 920 H 0.02 0.33 -0.48 -0.55 8.34 7.65 2x36A1 PHE 920 HA -0.07 0.07 0.36 -0.75 4.62 4.22 2x36A1 PHE 920 HB2 -0.00 -0.03 -0.07 -0.04 3.15 3.01 2x36A1 PHE 920 HB3 -0.13 0.10 0.05 -0.04 3.06 3.04 2x36A1 PHE 920 HD2 -0.08 -0.03 -0.18 -0.04 7.28 6.96 2x36A1 PHE 920 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 2x36A1 PHE 920 HZ -0.05 0.16 -0.08 -0.04 7.32 7.31 2x36A1 TYR 921 H -0.06 0.35 -0.00 -0.55 8.29 8.02 2x36A1 TYR 921 HA -0.08 0.11 0.49 -0.75 4.56 4.33 2x36A1 TYR 921 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 2x36A1 TYR 921 HB3 -0.02 -0.02 0.03 -0.04 2.98 2.93 2x36A1 TYR 921 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.03 2x36A1 TYR 921 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 2x36A1 ASP 922 H 0.02 0.25 -0.40 -0.55 8.40 7.72 2x36A1 ASP 922 HA -0.01 0.11 0.39 -0.75 4.63 4.35 2x36A1 ASP 922 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 2x36A1 ASP 922 HB3 0.01 0.14 0.12 -0.04 2.70 2.93 2x36A1 LEU 923 H -0.15 0.34 -1.02 -0.55 8.37 6.99 2x36A1 LEU 923 HA -0.13 0.07 0.89 -0.75 4.35 4.42 2x36A1 LEU 923 HB2 -0.38 0.17 -0.05 -0.04 1.64 1.34 2x36A1 LEU 923 HB3 -0.27 -0.07 -0.05 -0.04 1.64 1.21 2x36A1 LEU 923 HG -0.19 0.17 -0.11 -0.04 1.64 1.47 2x36A1 LEU 923 HD13 -0.35 0.01 -0.07 -0.04 0.93 0.48 2x36A1 LEU 923 HD23 -0.13 -0.05 -0.04 -0.04 0.89 0.63 2x36A1 ALA 924 H -0.17 0.09 0.12 -0.55 8.40 7.89 2x36A1 ALA 924 HA -0.07 0.07 0.39 -0.75 4.34 3.98 2x36A1 ALA 924 HB3 -0.25 -0.00 0.11 -0.04 1.41 1.23 2x36A1 ALA 925 H 0.01 0.13 0.21 -0.55 8.40 8.20 2x36A1 ALA 925 HA -0.11 0.21 0.19 -0.75 4.34 3.88 2x36A1 ALA 925 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2x36A1 PHE 926 H 0.05 -0.01 -0.27 -0.55 8.34 7.56 2x36A1 PHE 926 HA -0.02 0.17 0.56 -0.75 4.62 4.58 2x36A1 PHE 926 HB2 -0.01 0.09 0.03 -0.04 3.15 3.22 2x36A1 PHE 926 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 2x36A1 PHE 926 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.11 2x36A1 PHE 926 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 2x36A1 PHE 926 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 2x36A1 ILE 927 H -0.97 0.05 -0.23 -0.55 8.25 6.54 2x36A1 ILE 927 HA -0.23 0.10 0.58 -0.75 4.18 3.88 2x36A1 ILE 927 HB -0.42 0.22 0.10 -0.04 1.89 1.75 2x36A1 ILE 927 HG12 -0.31 0.03 0.03 -0.04 1.49 1.20 2x36A1 ILE 927 HG13 -1.07 -0.10 0.02 -0.04 1.21 0.01 2x36A1 ILE 927 HG23 -0.18 -0.00 -0.22 -0.04 0.93 0.49 2x36A1 ILE 927 HD13 -0.28 -0.04 0.04 -0.04 0.88 0.56 2x36A1 THR 928 H -0.27 0.31 -0.14 -0.55 8.28 7.62 2x36A1 THR 928 HA -0.09 0.04 0.04 -0.75 4.39 3.62 2x36A1 THR 928 HB -0.29 0.02 0.00 -0.04 4.32 4.02 2x36A1 THR 928 HG23 -0.16 -0.01 -0.10 -0.04 1.22 0.91 2x36A1 GLU 929 H -0.05 -0.00 -0.64 -0.55 8.60 7.36 2x36A1 GLU 929 HA 0.03 -0.09 0.40 -0.75 4.29 3.87 2x36A1 GLU 929 HB2 0.04 0.35 0.34 -0.04 2.09 2.78 2x36A1 GLU 929 HB3 0.05 0.03 0.06 -0.04 1.99 2.10 2x36A1 GLU 929 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2x36A1 GLU 929 HG3 0.05 -0.10 -0.02 -0.04 2.34 2.22 2x36A1 GLY 930 H 0.03 0.06 0.18 -0.55 8.43 8.15 2x36A1 GLY 930 HA2 0.02 -0.07 0.31 -0.51 4.01 3.76 2x36A1 GLY 930 HA3 0.03 0.11 0.37 -0.51 4.01 4.01 2x36A1 LEU 931 H 0.05 0.25 -0.19 -0.55 8.37 7.93 2x36A1 LEU 931 HA 0.01 0.27 0.84 -0.75 4.35 4.71 2x36A1 LEU 931 HB2 0.12 0.04 -0.05 -0.04 1.64 1.70 2x36A1 LEU 931 HB3 -0.00 -0.08 -0.28 -0.04 1.64 1.24 2x36A1 LEU 931 HG 0.04 0.11 -0.30 -0.04 1.64 1.44 2x36A1 LEU 931 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 2x36A1 LEU 931 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 2x36A1 GLU 932 H -0.03 0.71 0.23 -0.55 8.60 8.96 2x36A1 GLU 932 HA -0.07 0.04 0.80 -0.75 4.29 4.30 2x36A1 GLU 932 HB2 -0.03 0.01 0.12 -0.04 2.09 2.16 2x36A1 GLU 932 HB3 -0.02 0.10 0.31 -0.04 1.99 2.34 2x36A1 GLU 932 HG2 -0.18 -0.01 -0.10 -0.04 2.34 2.01 2x36A1 GLU 932 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.23 2x36A1 VAL 933 H -0.22 0.20 0.16 -0.55 8.24 7.83 2x36A1 VAL 933 HA -0.33 0.33 0.96 -0.75 4.13 4.33 2x36A1 VAL 933 HB -0.37 -0.05 0.03 -0.04 2.12 1.68 2x36A1 VAL 933 HG13 -1.28 -0.03 -0.24 -0.04 0.97 -0.62 2x36A1 VAL 933 HG23 -0.26 0.04 -0.25 -0.04 0.95 0.44 2x36A1 HIS 934 H -0.23 0.70 0.38 -0.55 8.41 8.72 2x36A1 HIS 934 HA -0.18 0.17 0.97 -0.75 4.63 4.84 2x36A1 HIS 934 HB2 -0.18 -0.02 0.08 -0.04 3.26 3.11 2x36A1 HIS 934 HB3 -0.10 -0.02 -0.06 -0.04 3.20 2.97 2x36A1 HIS 934 HD2 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2x36A1 HIS 934 HE1 -0.08 0.04 -0.13 -0.04 7.75 7.53 2x36A1 PHE 935 H 0.08 0.21 0.12 -0.55 8.34 8.20 2x36A1 PHE 935 HA -0.10 0.29 0.75 -0.75 4.62 4.80 2x36A1 PHE 935 HB2 -0.05 0.01 0.11 -0.04 3.15 3.18 2x36A1 PHE 935 HB3 -0.08 -0.09 -0.10 -0.04 3.06 2.76 2x36A1 PHE 935 HD2 -0.12 0.04 -0.27 -0.04 7.28 6.89 2x36A1 PHE 935 HE2 -0.24 0.04 -0.20 -0.04 7.38 6.94 2x36A1 PHE 935 HZ -0.52 0.03 -0.11 -0.04 7.32 6.69 2x36A1 VAL 936 H 0.05 0.59 0.39 -0.55 8.24 8.71 2x36A1 VAL 936 HA 0.03 0.18 0.98 -0.75 4.13 4.57 2x36A1 VAL 936 HB -0.04 -0.07 0.01 -0.04 2.12 1.98 2x36A1 VAL 936 HG13 -0.05 0.03 -0.33 -0.04 0.97 0.58 2x36A1 VAL 936 HG23 -0.06 0.07 -0.13 -0.04 0.95 0.79 2x36A1 GLU 937 H 0.01 0.13 0.26 -0.55 8.60 8.45 2x36A1 GLU 937 HA -0.14 0.18 1.02 -0.75 4.29 4.60 2x36A1 GLU 937 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 2x36A1 GLU 937 HB3 -0.29 0.02 0.05 -0.04 1.99 1.73 2x36A1 GLU 937 HG2 -0.07 0.02 0.07 -0.04 2.34 2.32 2x36A1 GLU 937 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.16 2x36A1 HIS 938 H 0.04 0.07 0.20 -0.55 8.41 8.18 2x36A1 HIS 938 HA 0.02 0.32 0.94 -0.75 4.63 5.15 2x36A1 HIS 938 HB2 0.06 -0.05 -0.00 -0.04 3.26 3.23 2x36A1 HIS 938 HB3 0.10 -0.03 0.03 -0.04 3.20 3.26 2x36A1 HIS 938 HD2 0.04 -0.01 -0.18 -0.04 6.97 6.77 2x36A1 HIS 938 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 2x36A1 TYR 939 H 0.26 0.41 0.20 -0.55 8.29 8.61 2x36A1 TYR 939 HA 0.01 0.06 0.09 -0.75 4.56 3.96 2x36A1 TYR 939 HB2 -0.12 0.07 0.10 -0.04 3.06 3.07 2x36A1 TYR 939 HB3 0.24 0.02 0.09 -0.04 2.98 3.29 2x36A1 TYR 939 HD2 -0.24 0.00 -0.28 -0.04 7.15 6.59 2x36A1 TYR 939 HE2 -0.14 0.07 -0.08 -0.04 6.85 6.66 2x36A1 ARG 940 H 0.31 0.13 -0.13 -0.55 8.46 8.21 2x36A1 ARG 940 HA 0.26 0.11 0.32 -0.75 4.34 4.27 2x36A1 ARG 940 HB2 0.34 0.07 0.08 -0.04 1.90 2.35 2x36A1 ARG 940 HB3 0.18 -0.04 0.02 -0.04 1.80 1.92 2x36A1 ARG 940 HG2 0.13 0.08 -0.04 -0.04 1.67 1.80 2x36A1 ARG 940 HG3 0.18 -0.00 -0.14 -0.04 1.67 1.66 2x36A1 ARG 940 HD2 0.35 0.03 0.03 -0.04 3.22 3.58 2x36A1 ARG 940 HD3 0.11 0.02 0.01 -0.04 3.22 3.32 2x36A1 GLU 941 H 0.07 0.20 -0.39 -0.55 8.60 7.93 2x36A1 GLU 941 HA 0.03 0.08 0.44 -0.75 4.29 4.09 2x36A1 GLU 941 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 2x36A1 GLU 941 HB3 -0.00 0.06 0.02 -0.04 1.99 2.03 2x36A1 GLU 941 HG2 0.07 0.09 0.05 -0.04 2.34 2.50 2x36A1 GLU 941 HG3 0.11 -0.06 0.07 -0.04 2.34 2.42 2x36A1 ILE 942 H -0.24 0.36 -0.18 -0.55 8.25 7.63 2x36A1 ILE 942 HA -0.22 0.07 0.32 -0.75 4.18 3.60 2x36A1 ILE 942 HB -0.83 0.09 0.04 -0.04 1.89 1.14 2x36A1 ILE 942 HG12 -0.17 0.02 -0.13 -0.04 1.49 1.16 2x36A1 ILE 942 HG13 -0.19 -0.02 -0.09 -0.04 1.21 0.87 2x36A1 ILE 942 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.49 2x36A1 ILE 942 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.50 2x36A1 PHE 943 H -0.24 0.43 -0.12 -0.55 8.34 7.86 2x36A1 PHE 943 HA 0.10 0.07 0.50 -0.75 4.62 4.54 2x36A1 PHE 943 HB2 0.05 -0.06 -0.02 -0.04 3.15 3.08 2x36A1 PHE 943 HB3 0.06 0.09 0.09 -0.04 3.06 3.26 2x36A1 PHE 943 HD2 0.11 -0.03 -0.17 -0.04 7.28 7.15 2x36A1 PHE 943 HE2 -0.31 0.06 -0.16 -0.04 7.38 6.92 2x36A1 PHE 943 HZ -0.33 0.01 -0.09 -0.04 7.32 6.87 2x36A1 ASP 944 H 0.16 0.47 -0.14 -0.55 8.40 8.35 2x36A1 ASP 944 HA -0.03 0.17 0.36 -0.75 4.63 4.37 2x36A1 ASP 944 HB2 0.04 0.06 0.13 -0.04 2.71 2.91 2x36A1 ASP 944 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2x36A1 ILE 945 H -0.16 0.23 -0.41 -0.55 8.25 7.36 2x36A1 ILE 945 HA -0.23 0.09 0.50 -0.75 4.18 3.79 2x36A1 ILE 945 HB -0.29 0.04 -0.03 -0.04 1.89 1.58 2x36A1 ILE 945 HG12 -0.88 -0.02 -0.05 -0.04 1.49 0.50 2x36A1 ILE 945 HG13 -0.29 -0.02 -0.08 -0.04 1.21 0.79 2x36A1 ILE 945 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.40 2x36A1 ILE 945 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.42 2x36A1 ALA 946 H -0.28 0.23 -0.45 -0.55 8.40 7.35 2x36A1 ALA 946 HA -0.41 0.11 0.74 -0.75 4.34 4.03 2x36A1 ALA 946 HB3 -0.67 -0.01 0.03 -0.04 1.41 0.72 2x36A1 PHE 947 H -0.32 0.41 -0.29 -0.55 8.34 7.59 2x36A1 PHE 947 HA -0.20 0.18 0.72 -0.75 4.62 4.56 2x36A1 PHE 947 HB2 -1.13 0.07 0.06 -0.04 3.15 2.11 2x36A1 PHE 947 HB3 -0.40 -0.06 0.03 -0.04 3.06 2.59 2x36A1 PHE 947 HD2 -0.42 0.02 -0.09 -0.04 7.28 6.75 2x36A1 PHE 947 HE2 0.02 0.11 -0.18 -0.04 7.38 7.30 2x36A1 PHE 947 HZ 0.01 0.04 -0.09 -0.04 7.32 7.24 2x36A1 PRO 948 HA -0.05 0.19 0.38 -0.51 4.44 4.45 2x36A1 PRO 948 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 2x36A1 PRO 948 HB3 -0.07 0.10 0.07 -0.04 2.02 2.08 2x36A1 PRO 948 HG2 -0.04 -0.03 0.03 -0.04 2.03 1.95 2x36A1 PRO 948 HG3 -0.08 0.06 -0.00 -0.04 2.03 1.96 2x36A1 PRO 948 HD2 -0.09 0.13 0.01 -0.04 3.68 3.68 2x36A1 PRO 948 HD3 -0.18 0.17 -0.47 -0.04 3.65 3.13 2x36A1 ASP 949 H 0.00 0.13 -0.21 -0.55 8.40 7.77 2x36A1 ASP 949 HA 0.02 0.16 0.66 -0.75 4.63 4.72 2x36A1 ASP 949 HB2 0.02 0.02 0.04 -0.04 2.71 2.76 2x36A1 ASP 949 HB3 0.02 -0.02 0.16 -0.04 2.70 2.82 2x36A1 GLU 950 H 0.03 0.39 -0.63 -0.55 8.60 7.84 2x36A1 GLU 950 HA 0.12 0.12 0.80 -0.75 4.29 4.58 2x36A1 GLU 950 HB2 -0.06 0.24 -0.01 -0.04 2.09 2.23 2x36A1 GLU 950 HB3 0.44 -0.06 -0.01 -0.04 1.99 2.32 2x36A1 GLU 950 HG2 0.06 -0.06 -0.15 -0.04 2.34 2.15 2x36A1 GLU 950 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2x36A1 GLN 951 H 0.32 0.12 0.10 -0.55 8.47 8.46 2x36A1 GLN 951 HA 0.12 0.03 0.03 -0.75 4.36 3.78 2x36A1 GLN 951 HB2 0.06 -0.02 0.07 -0.04 2.15 2.22 2x36A1 GLN 951 HB3 0.11 0.04 0.13 -0.04 2.02 2.26 2x36A1 GLN 951 HG2 0.08 0.22 -0.37 -0.04 2.40 2.29 2x36A1 GLN 951 HG3 0.06 -0.13 -0.01 -0.04 2.39 2.27 2x36A1 GLN 951 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.88 2x36A1 GLN 951 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 2x36A1 ALA 952 H 0.10 0.05 0.17 -0.55 8.40 8.16 2x36A1 ALA 952 HA 0.16 0.03 0.16 -0.75 4.34 3.93 2x36A1 ALA 952 HB3 0.07 0.00 0.11 -0.04 1.41 1.55 2x36A1 GLU 953 H 0.12 0.06 0.07 -0.55 8.60 8.30 2x36A1 GLU 953 HA 0.05 0.02 -0.04 -0.75 4.29 3.56 2x36A1 GLU 953 HB2 0.06 0.21 0.16 -0.04 2.09 2.48 2x36A1 GLU 953 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 2x36A1 GLU 953 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 2x36A1 GLU 953 HG3 0.01 0.03 0.09 -0.04 2.34 2.43