============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 32 0.900 -10.539 -8.135 -4.605 -99.200 -91.000 TYR 36 0.840 -4.148 1.292 -4.838 -99.200 -91.000 TYR 37 0.840 -5.372 -9.612 -6.923 -99.200 -91.000 PHE 40 1.000 -1.632 -8.575 -2.183 -99.200 -91.000 TYR 52 0.840 12.439 -12.933 2.558 -99.200 -91.000 PHE 60 1.000 21.764 -4.987 9.548 -99.200 -91.000 HIS 68 0.900 11.637 4.612 6.457 -99.200 -91.000 PHE 74 1.000 1.841 -4.635 2.791 -99.200 -91.000 HIS 91 0.900 11.372 -0.290 18.250 -99.200 -91.000 TYR 104 0.840 7.847 -8.736 13.491 -99.200 -91.000 TYR 111 0.840 -0.950 -8.885 6.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr2A19 MET 775 HA -0.00 0.03 0.23 -0.75 4.52 4.02 1sr2A19 MET 775 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1sr2A19 MET 775 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.97 1sr2A19 MET 775 HG2 -0.00 0.02 -0.04 -0.04 2.63 2.57 1sr2A19 MET 775 HG3 -0.00 0.03 -0.27 -0.04 2.56 2.28 1sr2A19 MET 775 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1sr2A19 GLN 776 H -0.00 0.16 0.06 -0.55 8.47 8.14 1sr2A19 GLN 776 HA -0.00 0.14 0.45 -0.75 4.36 4.20 1sr2A19 GLN 776 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.21 1sr2A19 GLN 776 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.96 1sr2A19 GLN 776 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 1sr2A19 GLN 776 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 1sr2A19 GLN 776 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1sr2A19 GLN 776 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1sr2A19 GLU 777 H -0.00 0.07 -0.02 -0.55 8.60 8.10 1sr2A19 GLU 777 HA -0.00 0.13 0.53 -0.75 4.29 4.20 1sr2A19 GLU 777 HB2 -0.00 0.04 -0.08 -0.04 2.09 2.01 1sr2A19 GLU 777 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1sr2A19 GLU 777 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1sr2A19 GLU 777 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1sr2A19 ALA 778 H -0.00 0.10 -0.28 -0.55 8.40 7.67 1sr2A19 ALA 778 HA -0.00 0.21 0.84 -0.75 4.34 4.63 1sr2A19 ALA 778 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1sr2A19 VAL 779 H -0.00 0.24 -0.20 -0.55 8.24 7.73 1sr2A19 VAL 779 HA -0.00 0.26 0.52 -0.75 4.13 4.16 1sr2A19 VAL 779 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 1sr2A19 VAL 779 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1sr2A19 VAL 779 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1sr2A19 LEU 780 H -0.00 0.56 0.16 -0.55 8.37 8.54 1sr2A19 LEU 780 HA -0.00 0.07 0.37 -0.75 4.35 4.03 1sr2A19 LEU 780 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1sr2A19 LEU 780 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.64 1sr2A19 LEU 780 HG -0.00 0.34 0.14 -0.04 1.64 2.08 1sr2A19 LEU 780 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1sr2A19 LEU 780 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1sr2A19 GLN 781 H -0.00 0.14 -0.15 -0.55 8.47 7.92 1sr2A19 GLN 781 HA -0.00 0.10 0.60 -0.75 4.36 4.31 1sr2A19 GLN 781 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 1sr2A19 GLN 781 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 1sr2A19 GLN 781 HG2 -0.00 -0.02 -0.06 -0.04 2.40 2.27 1sr2A19 GLN 781 HG3 -0.00 0.03 0.00 -0.04 2.39 2.38 1sr2A19 GLN 781 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.91 1sr2A19 GLN 781 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1sr2A19 LEU 782 H -0.00 0.57 -0.13 -0.55 8.37 8.26 1sr2A19 LEU 782 HA -0.00 0.13 0.47 -0.75 4.35 4.20 1sr2A19 LEU 782 HB2 -0.00 0.00 0.11 -0.04 1.64 1.71 1sr2A19 LEU 782 HB3 -0.00 0.15 0.11 -0.04 1.64 1.86 1sr2A19 LEU 782 HG -0.00 -0.06 -0.12 -0.04 1.64 1.41 1sr2A19 LEU 782 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1sr2A19 LEU 782 HD23 -0.00 0.05 0.09 -0.04 0.89 0.99 1sr2A19 ILE 783 H -0.00 0.14 -0.24 -0.55 8.25 7.60 1sr2A19 ILE 783 HA -0.00 0.05 0.76 -0.75 4.18 4.23 1sr2A19 ILE 783 HB -0.00 0.04 0.12 -0.04 1.89 2.01 1sr2A19 ILE 783 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.42 1sr2A19 ILE 783 HG13 -0.00 0.04 0.03 -0.04 1.21 1.24 1sr2A19 ILE 783 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 1sr2A19 ILE 783 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.81 1sr2A19 GLU 784 H -0.00 0.43 -0.85 -0.55 8.60 7.63 1sr2A19 GLU 784 HA -0.00 0.16 0.75 -0.75 4.29 4.44 1sr2A19 GLU 784 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 1sr2A19 GLU 784 HB3 -0.00 0.07 0.07 -0.04 1.99 2.09 1sr2A19 GLU 784 HG2 -0.00 0.13 0.02 -0.04 2.34 2.44 1sr2A19 GLU 784 HG3 -0.00 -0.05 -0.17 -0.04 2.34 2.08 1sr2A19 VAL 785 H -0.00 -0.13 -0.40 -0.55 8.24 7.16 1sr2A19 VAL 785 HA -0.00 0.18 0.63 -0.75 4.13 4.19 1sr2A19 VAL 785 HB -0.00 -0.09 -0.28 -0.04 2.12 1.71 1sr2A19 VAL 785 HG13 -0.00 0.06 -0.06 -0.04 0.97 0.93 1sr2A19 VAL 785 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 1sr2A19 GLN 786 H -0.00 0.08 0.11 -0.55 8.47 8.12 1sr2A19 GLN 786 HA -0.00 0.05 0.39 -0.75 4.36 4.05 1sr2A19 GLN 786 HB2 -0.00 0.03 -0.38 -0.04 2.15 1.75 1sr2A19 GLN 786 HB3 -0.00 -0.15 0.30 -0.04 2.02 2.14 1sr2A19 GLN 786 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.40 1sr2A19 GLN 786 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.36 1sr2A19 GLN 786 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1sr2A19 GLN 786 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1sr2A19 LEU 787 H -0.00 0.28 0.24 -0.55 8.37 8.35 1sr2A19 LEU 787 HA -0.00 0.16 0.68 -0.75 4.35 4.44 1sr2A19 LEU 787 HB2 -0.00 -0.02 0.19 -0.04 1.64 1.77 1sr2A19 LEU 787 HB3 -0.00 0.01 0.29 -0.04 1.64 1.90 1sr2A19 LEU 787 HG 0.00 -0.01 0.06 -0.04 1.64 1.64 1sr2A19 LEU 787 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1sr2A19 LEU 787 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 1sr2A19 ALA 788 H -0.00 0.35 -0.57 -0.55 8.40 7.63 1sr2A19 ALA 788 HA -0.00 0.21 0.66 -0.75 4.34 4.45 1sr2A19 ALA 788 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.30 1sr2A19 GLN 789 H -0.00 0.20 0.05 -0.55 8.47 8.17 1sr2A19 GLN 789 HA -0.00 0.04 0.28 -0.75 4.36 3.92 1sr2A19 GLN 789 HB2 -0.00 0.29 0.07 -0.04 2.15 2.46 1sr2A19 GLN 789 HB3 -0.00 0.00 0.17 -0.04 2.02 2.15 1sr2A19 GLN 789 HG2 -0.00 -0.12 -0.30 -0.04 2.40 1.94 1sr2A19 GLN 789 HG3 -0.00 0.04 -0.09 -0.04 2.39 2.30 1sr2A19 GLN 789 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.83 1sr2A19 GLN 789 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1sr2A19 GLU 790 H -0.00 -0.01 -0.67 -0.55 8.60 7.38 1sr2A19 GLU 790 HA -0.00 0.16 0.59 -0.75 4.29 4.29 1sr2A19 GLU 790 HB2 -0.00 -0.02 -0.03 -0.04 2.09 2.00 1sr2A19 GLU 790 HB3 -0.00 0.12 -0.05 -0.04 1.99 2.02 1sr2A19 GLU 790 HG2 -0.00 0.25 -0.26 -0.04 2.34 2.29 1sr2A19 GLU 790 HG3 -0.00 -0.31 -0.00 -0.04 2.34 1.99 1sr2A19 GLU 791 H -0.00 0.16 -0.01 -0.55 8.60 8.21 1sr2A19 GLU 791 HA -0.00 0.03 0.49 -0.75 4.29 4.05 1sr2A19 GLU 791 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 1sr2A19 GLU 791 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1sr2A19 GLU 791 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 1sr2A19 GLU 791 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1sr2A19 VAL 792 H -0.00 -0.13 0.29 -0.55 8.24 7.84 1sr2A19 VAL 792 HA -0.00 0.08 0.49 -0.75 4.13 3.94 1sr2A19 VAL 792 HB -0.00 0.03 -0.63 -0.04 2.12 1.48 1sr2A19 VAL 792 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1sr2A19 VAL 792 HG23 -0.00 -0.00 0.09 -0.04 0.95 1.00 1sr2A19 THR 793 H -0.00 -0.12 0.19 -0.55 8.28 7.79 1sr2A19 THR 793 HA -0.00 0.12 0.84 -0.75 4.39 4.59 1sr2A19 THR 793 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1sr2A19 THR 793 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1sr2A19 GLU 794 H -0.00 0.15 0.14 -0.55 8.60 8.34 1sr2A19 GLU 794 HA -0.00 0.17 0.78 -0.75 4.29 4.48 1sr2A19 GLU 794 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1sr2A19 GLU 794 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 1sr2A19 GLU 794 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1sr2A19 GLU 794 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 1sr2A19 SER 795 H -0.00 0.15 0.02 -0.55 8.46 8.08 1sr2A19 SER 795 HA -0.00 0.16 0.60 -0.75 4.49 4.49 1sr2A19 SER 795 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.06 1sr2A19 SER 795 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 1sr2A19 PRO 796 HA 0.00 0.13 0.40 -0.51 4.44 4.46 1sr2A19 PRO 796 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 1sr2A19 PRO 796 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1sr2A19 PRO 796 HG2 -0.00 0.08 -0.02 -0.04 2.03 2.05 1sr2A19 PRO 796 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 1sr2A19 PRO 796 HD2 -0.00 0.16 0.01 -0.04 3.68 3.81 1sr2A19 PRO 796 HD3 -0.00 0.16 -0.14 -0.04 3.65 3.62 1sr2A19 LEU 797 H -0.00 0.10 -0.69 -0.55 8.37 7.23 1sr2A19 LEU 797 HA -0.01 0.09 0.22 -0.75 4.35 3.89 1sr2A19 LEU 797 HB2 0.00 0.02 0.35 -0.04 1.64 1.96 1sr2A19 LEU 797 HB3 -0.01 -0.17 -0.09 -0.04 1.64 1.33 1sr2A19 LEU 797 HG 0.00 0.11 -0.22 -0.04 1.64 1.49 1sr2A19 LEU 797 HD13 0.01 0.06 0.04 -0.04 0.93 1.00 1sr2A19 LEU 797 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 1sr2A19 GLY 798 H -0.00 0.41 0.35 -0.55 8.43 8.64 1sr2A19 GLY 798 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1sr2A19 GLY 798 HA3 -0.00 0.12 0.32 -0.51 4.01 3.94 1sr2A19 GLY 799 H -0.00 0.07 0.03 -0.55 8.43 7.97 1sr2A19 GLY 799 HA2 -0.02 0.01 0.37 -0.51 4.01 3.87 1sr2A19 GLY 799 HA3 -0.02 0.30 0.72 -0.51 4.01 4.49 1sr2A19 ASP 800 H -0.02 0.26 -0.88 -0.55 8.40 7.21 1sr2A19 ASP 800 HA -0.06 0.22 0.73 -0.75 4.63 4.77 1sr2A19 ASP 800 HB2 -0.02 0.33 0.04 -0.04 2.71 3.02 1sr2A19 ASP 800 HB3 -0.02 -0.08 0.21 -0.04 2.70 2.76 1sr2A19 GLU 801 H -0.05 0.15 -0.64 -0.55 8.60 7.52 1sr2A19 GLU 801 HA -0.03 0.15 0.46 -0.75 4.29 4.12 1sr2A19 GLU 801 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 1sr2A19 GLU 801 HB3 -0.04 0.09 0.02 -0.04 1.99 2.02 1sr2A19 GLU 801 HG2 0.02 -0.07 0.17 -0.04 2.34 2.42 1sr2A19 GLU 801 HG3 -0.00 0.10 0.11 -0.04 2.34 2.51 1sr2A19 ASN 802 H -0.13 0.19 -0.18 -0.55 8.53 7.86 1sr2A19 ASN 802 HA -0.27 0.06 0.43 -0.75 4.76 4.23 1sr2A19 ASN 802 HB2 -0.30 0.15 0.12 -0.04 2.88 2.82 1sr2A19 ASN 802 HB3 -0.22 -0.02 0.15 -0.04 2.79 2.66 1sr2A19 ASN 802 HD21 -0.33 0.04 -0.04 -0.04 7.03 6.66 1sr2A19 ASN 802 HD22 -0.24 -0.03 -0.05 -0.04 7.74 7.38 1sr2A19 ALA 803 H -0.08 0.07 -0.43 -0.55 8.40 7.42 1sr2A19 ALA 803 HA 0.12 0.08 0.44 -0.75 4.34 4.22 1sr2A19 ALA 803 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1sr2A19 GLN 804 H -0.01 0.38 -0.08 -0.55 8.47 8.21 1sr2A19 GLN 804 HA -0.01 0.05 0.40 -0.75 4.36 4.04 1sr2A19 GLN 804 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.28 1sr2A19 GLN 804 HB3 0.01 0.17 0.06 -0.04 2.02 2.22 1sr2A19 GLN 804 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 1sr2A19 GLN 804 HG3 0.00 0.01 0.05 -0.04 2.39 2.40 1sr2A19 GLN 804 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1sr2A19 GLN 804 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1sr2A19 LEU 805 H -0.02 0.53 -0.20 -0.55 8.37 8.14 1sr2A19 LEU 805 HA 0.11 0.09 0.35 -0.75 4.35 4.15 1sr2A19 LEU 805 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 1sr2A19 LEU 805 HB3 -0.14 0.11 0.20 -0.04 1.64 1.77 1sr2A19 LEU 805 HG 0.02 -0.04 -0.60 -0.04 1.64 0.99 1sr2A19 LEU 805 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 1sr2A19 LEU 805 HD23 -0.75 0.02 0.01 -0.04 0.89 0.13 1sr2A19 HIS 806 H 0.12 0.68 -0.08 -0.55 8.41 8.57 1sr2A19 HIS 806 HA 0.05 -0.17 0.58 -0.75 4.63 4.34 1sr2A19 HIS 806 HB2 -0.54 -0.08 0.16 -0.04 3.26 2.76 1sr2A19 HIS 806 HB3 -0.36 0.07 0.14 -0.04 3.20 3.01 1sr2A19 HIS 806 HD2 -0.41 -0.05 0.00 -0.04 6.97 6.46 1sr2A19 HIS 806 HE1 -0.12 -0.05 0.03 -0.04 7.75 7.56 1sr2A19 ALA 807 H -0.09 0.38 -0.39 -0.55 8.40 7.76 1sr2A19 ALA 807 HA -0.35 0.08 0.69 -0.75 4.34 4.01 1sr2A19 ALA 807 HB3 -0.16 0.06 0.11 -0.04 1.41 1.38 1sr2A19 SER 808 H -0.08 0.37 -0.16 -0.55 8.46 8.04 1sr2A19 SER 808 HA -0.14 0.15 0.72 -0.75 4.49 4.46 1sr2A19 SER 808 HB2 -0.36 -0.05 0.10 -0.04 3.95 3.60 1sr2A19 SER 808 HB3 -0.09 -0.00 0.10 -0.04 3.93 3.90 1sr2A19 GLY 809 H -0.10 0.14 -0.58 -0.55 8.43 7.35 1sr2A19 GLY 809 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1sr2A19 GLY 809 HA3 -0.12 0.17 0.59 -0.51 4.01 4.14 1sr2A19 TYR 810 H 0.08 0.45 0.10 -0.55 8.29 8.37 1sr2A19 TYR 810 HA 0.09 0.20 0.86 -0.75 4.56 4.96 1sr2A19 TYR 810 HB2 0.07 0.26 0.13 -0.04 3.06 3.47 1sr2A19 TYR 810 HB3 0.11 -0.11 0.13 -0.04 2.98 3.07 1sr2A19 TYR 810 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 1sr2A19 TYR 810 HE2 0.04 0.05 -0.07 -0.04 6.85 6.84 1sr2A19 TYR 811 H 0.27 0.17 -0.05 -0.55 8.29 8.14 1sr2A19 TYR 811 HA 0.20 0.09 0.38 -0.75 4.56 4.47 1sr2A19 TYR 811 HB2 0.14 0.03 0.20 -0.04 3.06 3.38 1sr2A19 TYR 811 HB3 0.11 0.05 0.06 -0.04 2.98 3.15 1sr2A19 TYR 811 HD2 0.07 -0.01 -0.01 -0.04 7.15 7.16 1sr2A19 TYR 811 HE2 0.11 0.03 -0.01 -0.04 6.85 6.94 1sr2A19 ALA 812 H 0.20 0.16 -0.26 -0.55 8.40 7.95 1sr2A19 ALA 812 HA 0.02 0.12 0.33 -0.75 4.34 4.05 1sr2A19 ALA 812 HB3 0.09 0.04 0.01 -0.04 1.41 1.50 1sr2A19 LEU 813 H 0.18 0.15 -0.53 -0.55 8.37 7.62 1sr2A19 LEU 813 HA 0.07 0.09 0.68 -0.75 4.35 4.43 1sr2A19 LEU 813 HB2 0.16 0.17 0.11 -0.04 1.64 2.04 1sr2A19 LEU 813 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 1sr2A19 LEU 813 HG 0.15 -0.03 -0.04 -0.04 1.64 1.68 1sr2A19 LEU 813 HD13 0.15 0.02 0.02 -0.04 0.93 1.08 1sr2A19 LEU 813 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 1sr2A19 PHE 814 H 0.26 0.45 -0.06 -0.55 8.34 8.44 1sr2A19 PHE 814 HA 0.08 -0.01 0.37 -0.75 4.62 4.30 1sr2A19 PHE 814 HB2 0.15 0.06 0.09 -0.04 3.15 3.41 1sr2A19 PHE 814 HB3 -0.04 0.13 0.19 -0.04 3.06 3.29 1sr2A19 PHE 814 HD2 0.07 -0.00 -0.04 -0.04 7.28 7.26 1sr2A19 PHE 814 HE2 0.04 0.00 -0.10 -0.04 7.38 7.28 1sr2A19 PHE 814 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1sr2A19 VAL 815 H -0.05 0.50 -0.23 -0.55 8.24 7.90 1sr2A19 VAL 815 HA -0.24 0.15 0.66 -0.75 4.13 3.95 1sr2A19 VAL 815 HB -0.14 -0.00 0.18 -0.04 2.12 2.12 1sr2A19 VAL 815 HG13 -0.27 0.00 -0.07 -0.04 0.97 0.59 1sr2A19 VAL 815 HG23 -0.27 0.01 -0.03 -0.04 0.95 0.63 1sr2A19 ASP 816 H -0.05 0.23 -0.75 -0.55 8.40 7.28 1sr2A19 ASP 816 HA -0.03 0.20 0.92 -0.75 4.63 4.96 1sr2A19 ASP 816 HB2 -0.01 0.15 -0.02 -0.04 2.71 2.79 1sr2A19 ASP 816 HB3 0.01 -0.11 0.26 -0.04 2.70 2.81 1sr2A19 THR 817 H 0.00 0.46 0.26 -0.55 8.28 8.44 1sr2A19 THR 817 HA -0.01 0.10 0.45 -0.75 4.39 4.18 1sr2A19 THR 817 HB 0.02 0.04 0.09 -0.04 4.32 4.43 1sr2A19 THR 817 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1sr2A19 VAL 818 H -0.03 0.32 0.01 -0.55 8.24 8.00 1sr2A19 VAL 818 HA -0.02 0.00 0.26 -0.75 4.13 3.62 1sr2A19 VAL 818 HB -0.18 0.42 0.26 -0.04 2.12 2.59 1sr2A19 VAL 818 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.92 1sr2A19 VAL 818 HG23 0.19 -0.02 0.02 -0.04 0.95 1.10 1sr2A19 PRO 819 HA -0.03 0.05 0.29 -0.51 4.44 4.25 1sr2A19 PRO 819 HB2 -0.04 0.07 -0.07 -0.04 2.28 2.20 1sr2A19 PRO 819 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 1sr2A19 PRO 819 HG2 -0.11 0.11 -0.10 -0.04 2.03 1.88 1sr2A19 PRO 819 HG3 -0.18 0.06 0.04 -0.04 2.03 1.91 1sr2A19 PRO 819 HD2 -0.08 0.07 -0.46 -0.04 3.68 3.17 1sr2A19 PRO 819 HD3 -0.20 0.49 0.22 -0.04 3.65 4.12 1sr2A19 ASP 820 H -0.03 0.29 -0.46 -0.55 8.40 7.65 1sr2A19 ASP 820 HA 0.01 0.07 0.45 -0.75 4.63 4.41 1sr2A19 ASP 820 HB2 -0.01 0.14 0.08 -0.04 2.71 2.88 1sr2A19 ASP 820 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 1sr2A19 ASP 821 H -0.02 0.55 -0.05 -0.55 8.40 8.33 1sr2A19 ASP 821 HA -0.02 0.02 0.53 -0.75 4.63 4.40 1sr2A19 ASP 821 HB2 -0.04 0.30 0.21 -0.04 2.71 3.13 1sr2A19 ASP 821 HB3 -0.07 -0.04 -0.02 -0.04 2.70 2.54 1sr2A19 VAL 822 H -0.04 0.58 -0.22 -0.55 8.24 8.01 1sr2A19 VAL 822 HA -0.12 0.02 0.53 -0.75 4.13 3.81 1sr2A19 VAL 822 HB 0.01 0.19 0.11 -0.04 2.12 2.39 1sr2A19 VAL 822 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.73 1sr2A19 VAL 822 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.87 1sr2A19 LYS 823 H 0.05 0.45 -0.17 -0.55 8.42 8.19 1sr2A19 LYS 823 HA 0.41 0.01 0.45 -0.75 4.32 4.44 1sr2A19 LYS 823 HB2 0.05 0.15 0.24 -0.04 1.87 2.27 1sr2A19 LYS 823 HB3 0.08 -0.05 0.02 -0.04 1.79 1.79 1sr2A19 LYS 823 HG2 0.16 -0.06 0.05 -0.04 1.46 1.56 1sr2A19 LYS 823 HG3 0.06 0.17 0.04 -0.04 1.46 1.69 1sr2A19 LYS 823 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1sr2A19 LYS 823 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1sr2A19 LYS 823 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1sr2A19 LYS 823 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1sr2A19 ARG 824 H 0.02 0.60 -0.21 -0.55 8.46 8.31 1sr2A19 ARG 824 HA 0.02 0.01 0.48 -0.75 4.34 4.11 1sr2A19 ARG 824 HB2 -0.02 0.19 0.21 -0.04 1.90 2.25 1sr2A19 ARG 824 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1sr2A19 ARG 824 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1sr2A19 ARG 824 HG3 -0.00 0.05 -0.01 -0.04 1.67 1.66 1sr2A19 ARG 824 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.16 1sr2A19 ARG 824 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1sr2A19 LEU 825 H -0.05 0.52 -0.25 -0.55 8.37 8.04 1sr2A19 LEU 825 HA -0.04 -0.03 0.42 -0.75 4.35 3.94 1sr2A19 LEU 825 HB2 -0.18 0.25 0.24 -0.04 1.64 1.91 1sr2A19 LEU 825 HB3 -0.19 -0.05 -0.05 -0.04 1.64 1.31 1sr2A19 LEU 825 HG -0.08 0.04 -0.01 -0.04 1.64 1.55 1sr2A19 LEU 825 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.71 1sr2A19 LEU 825 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.81 1sr2A19 TYR 826 H -0.05 0.51 -0.26 -0.55 8.29 7.94 1sr2A19 TYR 826 HA 0.02 -0.02 0.41 -0.75 4.56 4.22 1sr2A19 TYR 826 HB2 0.00 0.28 0.23 -0.04 3.06 3.53 1sr2A19 TYR 826 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1sr2A19 TYR 826 HD2 0.01 -0.04 -0.01 -0.04 7.15 7.07 1sr2A19 TYR 826 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.75 1sr2A19 THR 827 H 0.11 0.47 -0.26 -0.55 8.28 8.05 1sr2A19 THR 827 HA 0.05 0.02 0.38 -0.75 4.39 4.09 1sr2A19 THR 827 HB 0.02 0.10 0.16 -0.04 4.32 4.56 1sr2A19 THR 827 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1sr2A19 GLU 828 H 0.02 0.68 -0.08 -0.55 8.60 8.67 1sr2A19 GLU 828 HA -0.03 0.01 0.36 -0.75 4.29 3.88 1sr2A19 GLU 828 HB2 0.01 0.06 0.02 -0.04 2.09 2.13 1sr2A19 GLU 828 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1sr2A19 GLU 828 HG2 -0.00 0.53 0.03 -0.04 2.34 2.85 1sr2A19 GLU 828 HG3 -0.01 -0.01 -0.30 -0.04 2.34 1.97 1sr2A19 ALA 829 H 0.04 0.63 -0.22 -0.55 8.40 8.30 1sr2A19 ALA 829 HA 0.13 -0.03 0.35 -0.75 4.34 4.04 1sr2A19 ALA 829 HB3 0.10 0.06 0.03 -0.04 1.41 1.56 1sr2A19 ALA 830 H 0.06 0.54 -0.21 -0.55 8.40 8.24 1sr2A19 ALA 830 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1sr2A19 ALA 830 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 1sr2A19 THR 831 H -0.02 0.47 -0.19 -0.55 8.28 7.99 1sr2A19 THR 831 HA -0.05 0.12 0.52 -0.75 4.39 4.22 1sr2A19 THR 831 HB -0.08 -0.09 0.06 -0.04 4.32 4.17 1sr2A19 THR 831 HG23 -0.05 -0.01 0.09 -0.04 1.22 1.21 1sr2A19 SER 832 H -0.11 0.27 -0.84 -0.55 8.46 7.23 1sr2A19 SER 832 HA -0.60 0.05 0.29 -0.75 4.49 3.48 1sr2A19 SER 832 HB2 -0.31 0.05 0.18 -0.04 3.95 3.83 1sr2A19 SER 832 HB3 -0.39 -0.07 0.17 -0.04 3.93 3.59 1sr2A19 ASP 833 H -0.24 0.54 -0.30 -0.55 8.40 7.84 1sr2A19 ASP 833 HA -0.26 0.16 0.68 -0.75 4.63 4.46 1sr2A19 ASP 833 HB2 -0.12 0.14 0.04 -0.04 2.71 2.74 1sr2A19 ASP 833 HB3 -0.08 -0.13 0.25 -0.04 2.70 2.70 1sr2A19 PHE 834 H -0.57 0.61 -0.04 -0.55 8.34 7.78 1sr2A19 PHE 834 HA -0.03 0.02 0.19 -0.75 4.62 4.05 1sr2A19 PHE 834 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 1sr2A19 PHE 834 HB3 -0.04 0.03 0.06 -0.04 3.06 3.08 1sr2A19 PHE 834 HD2 -0.02 -0.05 -0.03 -0.04 7.28 7.13 1sr2A19 PHE 834 HE2 -0.01 0.02 0.04 -0.04 7.38 7.39 1sr2A19 PHE 834 HZ -0.01 0.01 0.06 -0.04 7.32 7.34 1sr2A19 ALA 835 H 0.01 0.14 -0.30 -0.55 8.40 7.71 1sr2A19 ALA 835 HA 0.00 0.13 0.49 -0.75 4.34 4.21 1sr2A19 ALA 835 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1sr2A19 ALA 836 H -0.03 0.24 -0.19 -0.55 8.40 7.88 1sr2A19 ALA 836 HA -0.04 0.09 0.43 -0.75 4.34 4.07 1sr2A19 ALA 836 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1sr2A19 LEU 837 H 0.01 0.58 -0.06 -0.55 8.37 8.35 1sr2A19 LEU 837 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1sr2A19 LEU 837 HB2 0.08 0.01 -0.22 -0.04 1.64 1.47 1sr2A19 LEU 837 HB3 0.15 0.00 0.05 -0.04 1.64 1.80 1sr2A19 LEU 837 HG 0.04 -0.01 -0.28 -0.04 1.64 1.34 1sr2A19 LEU 837 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1sr2A19 LEU 837 HD23 0.19 0.00 -0.11 -0.04 0.89 0.93 1sr2A19 ALA 838 H 0.02 0.65 -0.23 -0.55 8.40 8.29 1sr2A19 ALA 838 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1sr2A19 ALA 838 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1sr2A19 GLN 839 H -0.08 0.42 -0.24 -0.55 8.47 8.02 1sr2A19 GLN 839 HA -0.21 0.03 0.43 -0.75 4.36 3.85 1sr2A19 GLN 839 HB2 -0.06 0.05 0.23 -0.04 2.15 2.33 1sr2A19 GLN 839 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.90 1sr2A19 GLN 839 HG2 -0.11 0.17 0.08 -0.04 2.40 2.50 1sr2A19 GLN 839 HG3 -0.07 -0.03 0.01 -0.04 2.39 2.26 1sr2A19 GLN 839 HE21 -0.05 0.00 0.01 -0.04 6.97 6.89 1sr2A19 GLN 839 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 1sr2A19 THR 840 H -0.03 0.68 -0.17 -0.55 8.28 8.21 1sr2A19 THR 840 HA -0.02 0.02 0.48 -0.75 4.39 4.12 1sr2A19 THR 840 HB -0.03 0.06 0.09 -0.04 4.32 4.40 1sr2A19 THR 840 HG23 -0.05 -0.03 0.04 -0.04 1.22 1.14 1sr2A19 ALA 841 H -0.00 0.57 -0.17 -0.55 8.40 8.24 1sr2A19 ALA 841 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 1sr2A19 ALA 841 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1sr2A19 HIS 842 H 0.15 0.58 -0.23 -0.55 8.41 8.37 1sr2A19 HIS 842 HA -0.03 0.01 0.46 -0.75 4.63 4.32 1sr2A19 HIS 842 HB2 -0.02 0.19 0.25 -0.04 3.26 3.64 1sr2A19 HIS 842 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.07 1sr2A19 HIS 842 HD2 -0.02 0.02 0.01 -0.04 6.97 6.94 1sr2A19 HIS 842 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1sr2A19 ARG 843 H 0.05 0.50 -0.19 -0.55 8.46 8.28 1sr2A19 ARG 843 HA -0.00 0.02 0.42 -0.75 4.34 4.03 1sr2A19 ARG 843 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1sr2A19 ARG 843 HB3 -0.03 0.19 0.22 -0.04 1.80 2.15 1sr2A19 ARG 843 HG2 -0.05 0.00 -0.12 -0.04 1.67 1.46 1sr2A19 ARG 843 HG3 -0.03 -0.09 0.00 -0.04 1.67 1.51 1sr2A19 ARG 843 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1sr2A19 ARG 843 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1sr2A19 LEU 844 H -0.08 0.57 -0.18 -0.55 8.37 8.13 1sr2A19 LEU 844 HA -0.27 -0.01 0.33 -0.75 4.35 3.64 1sr2A19 LEU 844 HB2 -0.16 0.11 0.21 -0.04 1.64 1.76 1sr2A19 LEU 844 HB3 -0.37 -0.04 -0.04 -0.04 1.64 1.15 1sr2A19 LEU 844 HG -0.16 0.08 -0.07 -0.04 1.64 1.45 1sr2A19 LEU 844 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.55 1sr2A19 LEU 844 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.54 1sr2A19 LYS 845 H -0.09 0.70 -0.11 -0.55 8.42 8.36 1sr2A19 LYS 845 HA -0.03 -0.03 0.48 -0.75 4.32 3.98 1sr2A19 LYS 845 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 1sr2A19 LYS 845 HB3 -0.06 0.15 0.09 -0.04 1.79 1.93 1sr2A19 LYS 845 HG2 -0.08 0.21 0.05 -0.04 1.46 1.60 1sr2A19 LYS 845 HG3 -0.07 -0.08 -0.18 -0.04 1.46 1.09 1sr2A19 LYS 845 HD2 -0.17 0.02 0.03 -0.04 1.69 1.53 1sr2A19 LYS 845 HD3 -0.28 -0.03 0.01 -0.04 1.68 1.33 1sr2A19 LYS 845 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.78 1sr2A19 LYS 845 HE3 -0.09 0.03 -0.08 -0.04 2.99 2.81 1sr2A19 GLY 846 H -0.05 0.46 -0.37 -0.55 8.43 7.93 1sr2A19 GLY 846 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1sr2A19 GLY 846 HA3 -0.02 0.10 0.32 -0.51 4.01 3.90 1sr2A19 VAL 847 H -0.04 0.74 0.04 -0.55 8.24 8.44 1sr2A19 VAL 847 HA -0.01 0.04 0.38 -0.75 4.13 3.79 1sr2A19 VAL 847 HB 0.06 -0.06 0.00 -0.04 2.12 2.08 1sr2A19 VAL 847 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1sr2A19 VAL 847 HG23 -0.11 0.07 0.07 -0.04 0.95 0.93 1sr2A19 PHE 848 H 0.11 0.61 -0.19 -0.55 8.34 8.32 1sr2A19 PHE 848 HA 0.05 -0.00 0.40 -0.75 4.62 4.31 1sr2A19 PHE 848 HB2 0.01 0.22 0.12 -0.04 3.15 3.45 1sr2A19 PHE 848 HB3 0.03 -0.04 -0.00 -0.04 3.06 3.00 1sr2A19 PHE 848 HD2 0.02 -0.09 -0.36 -0.04 7.28 6.81 1sr2A19 PHE 848 HE2 0.08 0.00 -0.03 -0.04 7.38 7.38 1sr2A19 PHE 848 HZ 0.18 0.03 -0.03 -0.04 7.32 7.47 1sr2A19 ALA 849 H 0.12 0.50 -0.31 -0.55 8.40 8.16 1sr2A19 ALA 849 HA 0.07 -0.06 0.37 -0.75 4.34 3.97 1sr2A19 ALA 849 HB3 0.03 0.04 0.10 -0.04 1.41 1.55 1sr2A19 MET 850 H 0.04 0.41 -0.32 -0.55 8.47 8.05 1sr2A19 MET 850 HA 0.02 0.04 0.45 -0.75 4.52 4.28 1sr2A19 MET 850 HB2 -0.13 0.17 0.22 -0.04 2.15 2.36 1sr2A19 MET 850 HB3 -0.16 -0.04 0.03 -0.04 2.03 1.82 1sr2A19 MET 850 HG2 -0.01 0.00 0.04 -0.04 2.63 2.63 1sr2A19 MET 850 HG3 -0.03 -0.05 0.02 -0.04 2.56 2.46 1sr2A19 MET 850 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.97 1sr2A19 LEU 851 H 0.01 0.45 -0.06 -0.55 8.37 8.22 1sr2A19 LEU 851 HA 0.18 0.11 0.44 -0.75 4.35 4.33 1sr2A19 LEU 851 HB2 0.03 -0.08 -0.03 -0.04 1.64 1.52 1sr2A19 LEU 851 HB3 0.12 -0.05 0.10 -0.04 1.64 1.77 1sr2A19 LEU 851 HG 0.01 0.41 0.22 -0.04 1.64 2.24 1sr2A19 LEU 851 HD13 0.22 -0.06 -0.07 -0.04 0.93 0.98 1sr2A19 LEU 851 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.58 1sr2A19 ASN 852 H 0.05 0.20 -0.82 -0.55 8.53 7.42 1sr2A19 ASN 852 HA 0.04 0.09 0.24 -0.75 4.76 4.37 1sr2A19 ASN 852 HB2 0.05 0.13 -0.49 -0.04 2.88 2.53 1sr2A19 ASN 852 HB3 0.03 -0.14 0.28 -0.04 2.79 2.91 1sr2A19 ASN 852 HD21 0.06 0.22 -0.06 -0.04 7.03 7.20 1sr2A19 ASN 852 HD22 0.04 -0.08 0.03 -0.04 7.74 7.69 1sr2A19 LEU 853 H 0.02 0.73 -0.11 -0.55 8.37 8.47 1sr2A19 LEU 853 HA -0.02 0.06 0.56 -0.75 4.35 4.19 1sr2A19 LEU 853 HB2 -0.20 0.04 0.17 -0.04 1.64 1.62 1sr2A19 LEU 853 HB3 -0.30 -0.17 0.10 -0.04 1.64 1.24 1sr2A19 LEU 853 HG -0.15 0.07 -0.07 -0.04 1.64 1.44 1sr2A19 LEU 853 HD13 -0.64 -0.00 -0.04 -0.04 0.93 0.21 1sr2A19 LEU 853 HD23 -0.11 0.03 -0.19 -0.04 0.89 0.58 1sr2A19 VAL 854 H 0.02 0.51 0.07 -0.55 8.24 8.29 1sr2A19 VAL 854 HA 0.03 0.07 0.18 -0.75 4.13 3.66 1sr2A19 VAL 854 HB 0.03 -0.03 0.18 -0.04 2.12 2.25 1sr2A19 VAL 854 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.90 1sr2A19 VAL 854 HG23 0.02 0.03 0.07 -0.04 0.95 1.02 1sr2A19 PRO 855 HA -0.00 0.10 0.35 -0.51 4.44 4.37 1sr2A19 PRO 855 HB2 0.22 0.05 -0.01 -0.04 2.28 2.50 1sr2A19 PRO 855 HB3 0.08 0.09 0.07 -0.04 2.02 2.22 1sr2A19 PRO 855 HG2 0.14 0.04 0.07 -0.04 2.03 2.24 1sr2A19 PRO 855 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 1sr2A19 PRO 855 HD2 0.11 0.04 -0.02 -0.04 3.68 3.77 1sr2A19 PRO 855 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 1sr2A19 GLY 856 H -0.10 0.11 -0.38 -0.55 8.43 7.52 1sr2A19 GLY 856 HA2 -0.69 0.08 0.43 -0.51 4.01 3.32 1sr2A19 GLY 856 HA3 -0.42 0.07 0.26 -0.51 4.01 3.40 1sr2A19 LYS 857 H 0.08 0.80 -0.03 -0.55 8.42 8.71 1sr2A19 LYS 857 HA 0.16 0.02 0.43 -0.75 4.32 4.18 1sr2A19 LYS 857 HB2 0.16 -0.04 -0.03 -0.04 1.87 1.93 1sr2A19 LYS 857 HB3 0.08 0.15 -0.01 -0.04 1.79 1.97 1sr2A19 LYS 857 HG2 0.03 -0.02 -0.48 -0.04 1.46 0.96 1sr2A19 LYS 857 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1sr2A19 LYS 857 HD2 0.05 -0.01 -0.12 -0.04 1.69 1.57 1sr2A19 LYS 857 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 1sr2A19 LYS 857 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1sr2A19 LYS 857 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1sr2A19 GLN 858 H 0.01 0.61 -0.21 -0.55 8.47 8.34 1sr2A19 GLN 858 HA 0.02 0.02 0.44 -0.75 4.36 4.09 1sr2A19 GLN 858 HB2 -0.01 0.12 0.17 -0.04 2.15 2.38 1sr2A19 GLN 858 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1sr2A19 GLN 858 HG2 0.01 0.02 0.02 -0.04 2.40 2.40 1sr2A19 GLN 858 HG3 0.01 -0.05 -0.07 -0.04 2.39 2.24 1sr2A19 GLN 858 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1sr2A19 GLN 858 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1sr2A19 LEU 859 H -0.04 0.47 -0.24 -0.55 8.37 8.02 1sr2A19 LEU 859 HA 0.09 0.01 0.45 -0.75 4.35 4.14 1sr2A19 LEU 859 HB2 -0.09 0.21 0.23 -0.04 1.64 1.95 1sr2A19 LEU 859 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 1sr2A19 LEU 859 HG -0.13 0.11 0.08 -0.04 1.64 1.66 1sr2A19 LEU 859 HD13 -0.29 -0.03 -0.09 -0.04 0.93 0.48 1sr2A19 LEU 859 HD23 -0.24 -0.02 0.00 -0.04 0.89 0.59 1sr2A19 CYS 860 H 0.03 0.52 -0.18 -0.55 8.50 8.32 1sr2A19 CYS 860 HA 0.02 0.00 0.42 -0.75 4.58 4.26 1sr2A19 CYS 860 HB2 -0.02 0.14 0.10 -0.04 2.97 3.14 1sr2A19 CYS 860 HB3 -0.06 -0.00 0.09 -0.04 2.97 2.95 1sr2A19 GLU 861 H 0.02 0.42 -0.38 -0.55 8.60 8.11 1sr2A19 GLU 861 HA -0.00 0.04 0.52 -0.75 4.29 4.09 1sr2A19 GLU 861 HB2 0.02 0.21 0.26 -0.04 2.09 2.53 1sr2A19 GLU 861 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 1sr2A19 GLU 861 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 1sr2A19 GLU 861 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1sr2A19 THR 862 H 0.06 0.58 -0.02 -0.55 8.28 8.35 1sr2A19 THR 862 HA 0.01 0.03 0.46 -0.75 4.39 4.13 1sr2A19 THR 862 HB 0.22 0.05 0.01 -0.04 4.32 4.56 1sr2A19 THR 862 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1sr2A19 LEU 863 H 0.06 0.56 -0.26 -0.55 8.37 8.18 1sr2A19 LEU 863 HA -0.19 0.01 0.45 -0.75 4.35 3.86 1sr2A19 LEU 863 HB2 0.09 0.20 0.15 -0.04 1.64 2.03 1sr2A19 LEU 863 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 1sr2A19 LEU 863 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1sr2A19 LEU 863 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 1sr2A19 LEU 863 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1sr2A19 GLU 864 H 0.00 0.59 -0.23 -0.55 8.60 8.42 1sr2A19 GLU 864 HA 0.02 -0.02 0.44 -0.75 4.29 3.98 1sr2A19 GLU 864 HB2 0.01 0.19 0.27 -0.04 2.09 2.53 1sr2A19 GLU 864 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 1sr2A19 GLU 864 HG2 0.14 -0.07 0.07 -0.04 2.34 2.44 1sr2A19 GLU 864 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 1sr2A19 HIS 865 H 0.07 0.50 -0.23 -0.55 8.41 8.20 1sr2A19 HIS 865 HA -0.04 0.03 0.47 -0.75 4.63 4.33 1sr2A19 HIS 865 HB2 -0.04 0.03 0.10 -0.04 3.26 3.32 1sr2A19 HIS 865 HB3 -0.08 0.13 0.10 -0.04 3.20 3.31 1sr2A19 HIS 865 HD2 -0.07 0.01 -0.14 -0.04 6.97 6.73 1sr2A19 HIS 865 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.68 1sr2A19 LEU 866 H -0.07 0.44 -0.35 -0.55 8.37 7.84 1sr2A19 LEU 866 HA -0.14 0.03 0.52 -0.75 4.35 4.00 1sr2A19 LEU 866 HB2 -0.21 0.14 0.22 -0.04 1.64 1.75 1sr2A19 LEU 866 HB3 -0.18 -0.08 -0.06 -0.04 1.64 1.28 1sr2A19 LEU 866 HG -0.24 0.05 -0.03 -0.04 1.64 1.37 1sr2A19 LEU 866 HD13 -0.88 0.01 -0.27 -0.04 0.93 -0.25 1sr2A19 LEU 866 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.65 1sr2A19 ILE 867 H -0.10 0.60 -0.16 -0.55 8.25 8.03 1sr2A19 ILE 867 HA -0.19 -0.00 0.49 -0.75 4.18 3.72 1sr2A19 ILE 867 HB -0.05 0.16 0.15 -0.04 1.89 2.12 1sr2A19 ILE 867 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 1sr2A19 ILE 867 HG13 -0.06 0.21 0.03 -0.04 1.21 1.35 1sr2A19 ILE 867 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.81 1sr2A19 ILE 867 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 1sr2A19 ARG 868 H -0.13 0.52 -0.10 -0.55 8.46 8.19 1sr2A19 ARG 868 HA -0.11 0.04 0.44 -0.75 4.34 3.96 1sr2A19 ARG 868 HB2 -0.11 -0.04 0.09 -0.04 1.90 1.80 1sr2A19 ARG 868 HB3 -0.10 0.08 0.14 -0.04 1.80 1.87 1sr2A19 ARG 868 HG2 -0.37 -0.10 0.11 -0.04 1.67 1.27 1sr2A19 ARG 868 HG3 -0.47 0.22 0.02 -0.04 1.67 1.39 1sr2A19 ARG 868 HD2 -0.27 -0.05 -0.03 -0.04 3.22 2.83 1sr2A19 ARG 868 HD3 -0.30 0.01 -0.21 -0.04 3.22 2.67 1sr2A19 GLU 869 H -0.26 0.38 -0.38 -0.55 8.60 7.80 1sr2A19 GLU 869 HA -0.17 0.09 0.59 -0.75 4.29 4.05 1sr2A19 GLU 869 HB2 -0.27 0.29 0.20 -0.04 2.09 2.28 1sr2A19 GLU 869 HB3 -0.15 -0.10 0.00 -0.04 1.99 1.71 1sr2A19 GLU 869 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.19 1sr2A19 GLU 869 HG3 -0.11 0.00 0.10 -0.04 2.34 2.29 1sr2A19 LYS 870 H -0.22 0.16 -0.72 -0.55 8.42 7.08 1sr2A19 LYS 870 HA -0.45 0.01 0.31 -0.75 4.32 3.44 1sr2A19 LYS 870 HB2 -0.18 0.09 -0.39 -0.04 1.87 1.35 1sr2A19 LYS 870 HB3 -0.23 -0.08 0.30 -0.04 1.79 1.74 1sr2A19 LYS 870 HG2 -0.21 -0.06 0.06 -0.04 1.46 1.20 1sr2A19 LYS 870 HG3 -0.82 -0.07 0.09 -0.04 1.46 0.62 1sr2A19 LYS 870 HD2 -0.21 0.43 0.06 -0.04 1.69 1.93 1sr2A19 LYS 870 HD3 -0.12 0.01 -0.07 -0.04 1.68 1.46 1sr2A19 LYS 870 HE2 0.09 -0.08 0.03 -0.04 2.99 2.99 1sr2A19 LYS 870 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1sr2A19 ASP 871 H -0.19 0.60 -0.11 -0.55 8.40 8.15 1sr2A19 ASP 871 HA -0.10 0.16 0.72 -0.75 4.63 4.65 1sr2A19 ASP 871 HB2 -0.11 0.10 0.07 -0.04 2.71 2.72 1sr2A19 ASP 871 HB3 -0.09 -0.19 0.18 -0.04 2.70 2.55 1sr2A19 VAL 872 H -0.09 0.38 0.14 -0.55 8.24 8.12 1sr2A19 VAL 872 HA -0.04 0.03 0.20 -0.75 4.13 3.56 1sr2A19 VAL 872 HB 0.02 0.03 0.12 -0.04 2.12 2.25 1sr2A19 VAL 872 HG13 0.12 -0.00 -0.01 -0.04 0.97 1.04 1sr2A19 VAL 872 HG23 0.01 0.05 0.12 -0.04 0.95 1.09 1sr2A19 PRO 873 HA 0.04 0.07 0.35 -0.51 4.44 4.39 1sr2A19 PRO 873 HB2 0.02 0.06 -0.06 -0.04 2.28 2.26 1sr2A19 PRO 873 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1sr2A19 PRO 873 HG2 -0.00 0.00 -0.01 -0.04 2.03 1.98 1sr2A19 PRO 873 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 1sr2A19 PRO 873 HD2 -0.02 0.02 0.02 -0.04 3.68 3.65 1sr2A19 PRO 873 HD3 0.01 0.18 0.14 -0.04 3.65 3.93 1sr2A19 GLY 874 H -0.02 0.18 -0.41 -0.55 8.43 7.63 1sr2A19 GLY 874 HA2 0.06 0.06 0.46 -0.51 4.01 4.08 1sr2A19 GLY 874 HA3 -0.06 0.08 0.26 -0.51 4.01 3.78 1sr2A19 ILE 875 H -0.05 0.62 -0.07 -0.55 8.25 8.20 1sr2A19 ILE 875 HA -0.07 0.02 0.38 -0.75 4.18 3.76 1sr2A19 ILE 875 HB -0.01 0.13 0.13 -0.04 1.89 2.09 1sr2A19 ILE 875 HG12 -0.10 -0.03 -0.20 -0.04 1.49 1.12 1sr2A19 ILE 875 HG13 -0.12 0.11 -0.15 -0.04 1.21 1.01 1sr2A19 ILE 875 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 1sr2A19 ILE 875 HD13 -0.19 -0.03 -0.35 -0.04 0.88 0.27 1sr2A19 GLU 876 H 0.05 0.64 -0.03 -0.55 8.60 8.71 1sr2A19 GLU 876 HA 0.07 0.02 0.29 -0.75 4.29 3.92 1sr2A19 GLU 876 HB2 0.14 -0.02 -0.01 -0.04 2.09 2.16 1sr2A19 GLU 876 HB3 0.11 0.02 0.05 -0.04 1.99 2.12 1sr2A19 GLU 876 HG2 0.06 0.31 0.06 -0.04 2.34 2.73 1sr2A19 GLU 876 HG3 0.08 0.08 0.09 -0.04 2.34 2.55 1sr2A19 LYS 877 H 0.10 0.45 -0.29 -0.55 8.42 8.12 1sr2A19 LYS 877 HA 0.10 0.00 0.41 -0.75 4.32 4.08 1sr2A19 LYS 877 HB2 0.10 0.22 0.19 -0.04 1.87 2.34 1sr2A19 LYS 877 HB3 0.21 0.07 0.12 -0.04 1.79 2.15 1sr2A19 LYS 877 HG2 0.07 -0.07 0.07 -0.04 1.46 1.49 1sr2A19 LYS 877 HG3 0.07 -0.00 0.02 -0.04 1.46 1.51 1sr2A19 LYS 877 HD2 0.19 0.05 -0.09 -0.04 1.69 1.79 1sr2A19 LYS 877 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 1sr2A19 LYS 877 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 1sr2A19 LYS 877 HE3 0.10 0.00 -0.03 -0.04 2.99 3.02 1sr2A19 TYR 878 H 0.28 0.57 -0.25 -0.55 8.29 8.33 1sr2A19 TYR 878 HA 0.01 0.00 0.42 -0.75 4.56 4.24 1sr2A19 TYR 878 HB2 -0.01 0.23 0.20 -0.04 3.06 3.44 1sr2A19 TYR 878 HB3 -0.02 -0.06 -0.02 -0.04 2.98 2.84 1sr2A19 TYR 878 HD2 -0.00 0.08 0.02 -0.04 7.15 7.20 1sr2A19 TYR 878 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1sr2A19 ILE 879 H 0.08 0.51 -0.20 -0.55 8.25 8.10 1sr2A19 ILE 879 HA -0.07 0.01 0.49 -0.75 4.18 3.85 1sr2A19 ILE 879 HB -0.22 0.13 0.09 -0.04 1.89 1.85 1sr2A19 ILE 879 HG12 -0.13 -0.07 -0.04 -0.04 1.49 1.21 1sr2A19 ILE 879 HG13 -0.03 0.43 0.06 -0.04 1.21 1.64 1sr2A19 ILE 879 HG23 -0.95 -0.03 -0.02 -0.04 0.93 -0.12 1sr2A19 ILE 879 HD13 -0.11 -0.04 -0.22 -0.04 0.88 0.48 1sr2A19 SER 880 H 0.10 0.57 -0.13 -0.55 8.46 8.46 1sr2A19 SER 880 HA 0.22 0.03 0.51 -0.75 4.49 4.50 1sr2A19 SER 880 HB2 0.09 -0.01 -0.01 -0.04 3.95 3.98 1sr2A19 SER 880 HB3 0.16 -0.02 0.10 -0.04 3.93 4.12 1sr2A19 ASP 881 H 0.04 0.45 -0.27 -0.55 8.40 8.06 1sr2A19 ASP 881 HA 0.03 0.03 0.46 -0.75 4.63 4.39 1sr2A19 ASP 881 HB2 -0.13 0.14 0.19 -0.04 2.71 2.87 1sr2A19 ASP 881 HB3 -0.15 0.02 0.00 -0.04 2.70 2.53 1sr2A19 ILE 882 H 0.03 0.58 -0.19 -0.55 8.25 8.11 1sr2A19 ILE 882 HA 0.12 0.01 0.58 -0.75 4.18 4.13 1sr2A19 ILE 882 HB 0.00 0.19 0.19 -0.04 1.89 2.23 1sr2A19 ILE 882 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1sr2A19 ILE 882 HG13 0.01 0.22 0.04 -0.04 1.21 1.44 1sr2A19 ILE 882 HG23 0.10 -0.03 -0.05 -0.04 0.93 0.91 1sr2A19 ILE 882 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.70 1sr2A19 ASP 883 H 0.09 0.37 -0.38 -0.55 8.40 7.94 1sr2A19 ASP 883 HA 0.11 0.03 0.41 -0.75 4.63 4.43 1sr2A19 ASP 883 HB2 0.18 0.02 0.09 -0.04 2.71 2.96 1sr2A19 ASP 883 HB3 0.15 0.14 0.22 -0.04 2.70 3.17 1sr2A19 SER 884 H 0.10 0.65 -0.05 -0.55 8.46 8.61 1sr2A19 SER 884 HA 0.07 0.06 0.51 -0.75 4.49 4.37 1sr2A19 SER 884 HB2 0.06 -0.03 0.03 -0.04 3.95 3.96 1sr2A19 SER 884 HB3 0.06 0.00 0.09 -0.04 3.93 4.04 1sr2A19 TYR 885 H 0.21 0.39 -0.44 -0.55 8.29 7.90 1sr2A19 TYR 885 HA 0.04 0.02 0.44 -0.75 4.56 4.31 1sr2A19 TYR 885 HB2 0.06 0.22 0.22 -0.04 3.06 3.51 1sr2A19 TYR 885 HB3 0.12 0.19 0.21 -0.04 2.98 3.47 1sr2A19 TYR 885 HD2 0.05 0.07 -0.05 -0.04 7.15 7.17 1sr2A19 TYR 885 HE2 -0.20 -0.01 -0.06 -0.04 6.85 6.54 1sr2A19 VAL 886 H 0.27 0.62 -0.13 -0.55 8.24 8.45 1sr2A19 VAL 886 HA 0.23 -0.02 0.34 -0.75 4.13 3.93 1sr2A19 VAL 886 HB 0.16 0.23 0.20 -0.04 2.12 2.67 1sr2A19 VAL 886 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 1sr2A19 VAL 886 HG23 0.18 -0.02 0.01 -0.04 0.95 1.08 1sr2A19 LYS 887 H 0.08 0.35 -0.46 -0.55 8.42 7.83 1sr2A19 LYS 887 HA 0.04 0.01 0.42 -0.75 4.32 4.03 1sr2A19 LYS 887 HB2 0.05 0.01 0.26 -0.04 1.87 2.15 1sr2A19 LYS 887 HB3 0.03 -0.00 -0.03 -0.04 1.79 1.75 1sr2A19 LYS 887 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1sr2A19 LYS 887 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1sr2A19 LYS 887 HD2 0.05 0.03 -0.23 -0.04 1.69 1.50 1sr2A19 LYS 887 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1sr2A19 LYS 887 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1sr2A19 LYS 887 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1sr2A19 SER 888 H 0.00 0.46 -0.21 -0.55 8.46 8.17 1sr2A19 SER 888 HA -0.01 0.09 0.49 -0.75 4.49 4.30 1sr2A19 SER 888 HB2 -0.06 -0.06 0.02 -0.04 3.95 3.81 1sr2A19 SER 888 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 1sr2A19 LEU 889 H -0.05 0.33 -0.25 -0.55 8.37 7.86 1sr2A19 LEU 889 HA -0.14 0.02 0.61 -0.75 4.35 4.09 1sr2A19 LEU 889 HB2 -0.08 0.13 0.11 -0.04 1.64 1.76 1sr2A19 LEU 889 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1sr2A19 LEU 889 HG -0.27 -0.10 0.07 -0.04 1.64 1.30 1sr2A19 LEU 889 HD13 -0.80 0.01 -0.04 -0.04 0.93 0.06 1sr2A19 LEU 889 HD23 -0.30 -0.04 -0.08 -0.04 0.89 0.43 1sr2A19 LEU 890 H 0.13 0.33 -0.39 -0.55 8.37 7.89 1sr2A19 LEU 890 HA 0.33 -0.01 0.23 -0.75 4.35 4.14 1sr2A19 LEU 890 HB2 0.09 0.32 0.12 -0.04 1.64 2.13 1sr2A19 LEU 890 HB3 0.11 -0.07 0.06 -0.04 1.64 1.70 1sr2A19 LEU 890 HG 0.20 0.15 0.04 -0.04 1.64 1.98 1sr2A19 LEU 890 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1sr2A19 LEU 890 HD23 0.15 -0.03 -0.01 -0.04 0.89 0.96