============================================================================= 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 -9.212 -8.450 -6.561 -99.200 -91.000 TYR 36 0.840 -4.888 1.957 -4.639 -99.200 -91.000 TYR 37 0.840 -5.018 -9.148 -6.347 -99.200 -91.000 PHE 40 1.000 -1.302 -8.056 -1.689 -99.200 -91.000 TYR 52 0.840 13.804 -13.966 3.178 -99.200 -91.000 PHE 60 1.000 21.652 -5.405 9.794 -99.200 -91.000 HIS 68 0.900 10.930 5.267 5.663 -99.200 -91.000 PHE 74 1.000 1.621 -4.673 3.028 -99.200 -91.000 HIS 91 0.900 10.951 0.422 17.634 -99.200 -91.000 TYR 104 0.840 7.370 -8.363 12.780 -99.200 -91.000 TYR 111 0.840 -0.754 -10.242 7.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr2A12 MET 775 HA -0.00 -0.10 0.09 -0.75 4.52 3.75 1sr2A12 MET 775 HB2 -0.00 0.01 0.02 -0.04 2.15 2.14 1sr2A12 MET 775 HB3 -0.00 0.00 -0.09 -0.04 2.03 1.90 1sr2A12 MET 775 HG2 -0.00 -0.12 0.01 -0.04 2.63 2.48 1sr2A12 MET 775 HG3 -0.00 0.02 0.02 -0.04 2.56 2.55 1sr2A12 MET 775 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1sr2A12 GLN 776 H -0.00 0.05 -0.05 -0.55 8.47 7.92 1sr2A12 GLN 776 HA -0.00 -0.08 0.37 -0.75 4.36 3.90 1sr2A12 GLN 776 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1sr2A12 GLN 776 HB3 -0.00 0.10 -0.49 -0.04 2.02 1.58 1sr2A12 GLN 776 HG2 -0.00 0.06 0.05 -0.04 2.40 2.48 1sr2A12 GLN 776 HG3 -0.00 -0.05 -0.17 -0.04 2.39 2.13 1sr2A12 GLN 776 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1sr2A12 GLN 776 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1sr2A12 GLU 777 H -0.00 0.12 0.04 -0.55 8.60 8.22 1sr2A12 GLU 777 HA -0.00 0.04 0.37 -0.75 4.29 3.94 1sr2A12 GLU 777 HB2 -0.00 0.25 0.00 -0.04 2.09 2.30 1sr2A12 GLU 777 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1sr2A12 GLU 777 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 1sr2A12 GLU 777 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 1sr2A12 ALA 778 H -0.00 0.84 0.25 -0.55 8.40 8.95 1sr2A12 ALA 778 HA -0.00 0.13 0.42 -0.75 4.34 4.13 1sr2A12 ALA 778 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1sr2A12 VAL 779 H -0.00 0.28 -1.11 -0.55 8.24 6.86 1sr2A12 VAL 779 HA -0.00 0.23 0.72 -0.75 4.13 4.33 1sr2A12 VAL 779 HB -0.00 0.02 -0.13 -0.04 2.12 1.97 1sr2A12 VAL 779 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.95 1sr2A12 VAL 779 HG23 -0.00 -0.08 -0.28 -0.04 0.95 0.55 1sr2A12 LEU 780 H -0.00 0.22 -0.04 -0.55 8.37 8.01 1sr2A12 LEU 780 HA -0.00 0.11 0.38 -0.75 4.35 4.09 1sr2A12 LEU 780 HB2 -0.00 -0.32 0.24 -0.04 1.64 1.51 1sr2A12 LEU 780 HB3 -0.00 0.09 0.11 -0.04 1.64 1.80 1sr2A12 LEU 780 HG -0.00 -0.12 -0.21 -0.04 1.64 1.26 1sr2A12 LEU 780 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 1sr2A12 LEU 780 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1sr2A12 GLN 781 H -0.00 0.18 0.10 -0.55 8.47 8.21 1sr2A12 GLN 781 HA -0.00 0.20 0.86 -0.75 4.36 4.67 1sr2A12 GLN 781 HB2 -0.00 0.13 -0.30 -0.04 2.15 1.94 1sr2A12 GLN 781 HB3 -0.00 -0.11 -0.02 -0.04 2.02 1.85 1sr2A12 GLN 781 HG2 -0.00 -0.05 -0.36 -0.04 2.40 1.95 1sr2A12 GLN 781 HG3 -0.00 0.05 -0.04 -0.04 2.39 2.36 1sr2A12 GLN 781 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 1sr2A12 GLN 781 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1sr2A12 LEU 782 H -0.00 0.09 0.06 -0.55 8.37 7.97 1sr2A12 LEU 782 HA -0.00 0.13 0.47 -0.75 4.35 4.20 1sr2A12 LEU 782 HB2 -0.00 0.05 0.01 -0.04 1.64 1.67 1sr2A12 LEU 782 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 1sr2A12 LEU 782 HG -0.00 -0.31 0.12 -0.04 1.64 1.42 1sr2A12 LEU 782 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1sr2A12 LEU 782 HD23 -0.00 0.04 0.04 -0.04 0.89 0.93 1sr2A12 ILE 783 H -0.00 -0.07 -0.08 -0.55 8.25 7.55 1sr2A12 ILE 783 HA -0.00 0.32 0.82 -0.75 4.18 4.57 1sr2A12 ILE 783 HB -0.00 -0.37 0.23 -0.04 1.89 1.71 1sr2A12 ILE 783 HG12 -0.00 -0.13 -0.26 -0.04 1.49 1.06 1sr2A12 ILE 783 HG13 -0.00 0.11 0.01 -0.04 1.21 1.30 1sr2A12 ILE 783 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 1sr2A12 ILE 783 HD13 -0.00 0.06 0.01 -0.04 0.88 0.91 1sr2A12 GLU 784 H -0.00 -0.10 0.10 -0.55 8.60 8.05 1sr2A12 GLU 784 HA -0.00 0.12 0.41 -0.75 4.29 4.07 1sr2A12 GLU 784 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 1sr2A12 GLU 784 HB3 -0.00 0.01 -0.42 -0.04 1.99 1.55 1sr2A12 GLU 784 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 1sr2A12 GLU 784 HG3 -0.00 0.05 -0.47 -0.04 2.34 1.88 1sr2A12 VAL 785 H -0.00 0.17 0.02 -0.55 8.24 7.87 1sr2A12 VAL 785 HA -0.00 0.26 0.72 -0.75 4.13 4.36 1sr2A12 VAL 785 HB -0.00 0.04 -0.14 -0.04 2.12 1.97 1sr2A12 VAL 785 HG13 -0.00 0.07 -0.16 -0.04 0.97 0.84 1sr2A12 VAL 785 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 1sr2A12 GLN 786 H -0.00 -0.09 -0.07 -0.55 8.47 7.77 1sr2A12 GLN 786 HA -0.00 -0.00 0.35 -0.75 4.36 3.95 1sr2A12 GLN 786 HB2 -0.00 0.01 -0.08 -0.04 2.15 2.04 1sr2A12 GLN 786 HB3 -0.00 -0.09 0.32 -0.04 2.02 2.20 1sr2A12 GLN 786 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.37 1sr2A12 GLN 786 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 1sr2A12 GLN 786 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.86 1sr2A12 GLN 786 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 1sr2A12 LEU 787 H -0.00 0.17 0.35 -0.55 8.37 8.34 1sr2A12 LEU 787 HA -0.00 0.10 0.64 -0.75 4.35 4.33 1sr2A12 LEU 787 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 1sr2A12 LEU 787 HB3 -0.00 0.06 0.17 -0.04 1.64 1.83 1sr2A12 LEU 787 HG -0.00 0.01 0.08 -0.04 1.64 1.68 1sr2A12 LEU 787 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1sr2A12 LEU 787 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1sr2A12 ALA 788 H -0.00 0.35 0.26 -0.55 8.40 8.46 1sr2A12 ALA 788 HA -0.00 0.01 0.31 -0.75 4.34 3.91 1sr2A12 ALA 788 HB3 -0.00 0.02 -0.15 -0.04 1.41 1.24 1sr2A12 GLN 789 H -0.00 0.16 -0.01 -0.55 8.47 8.08 1sr2A12 GLN 789 HA -0.00 0.20 0.73 -0.75 4.36 4.53 1sr2A12 GLN 789 HB2 -0.00 -0.07 0.04 -0.04 2.15 2.08 1sr2A12 GLN 789 HB3 -0.00 0.01 0.24 -0.04 2.02 2.23 1sr2A12 GLN 789 HG2 0.00 0.07 0.19 -0.04 2.40 2.62 1sr2A12 GLN 789 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.33 1sr2A12 GLN 789 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 1sr2A12 GLN 789 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1sr2A12 GLU 790 H -0.00 0.21 -0.00 -0.55 8.60 8.26 1sr2A12 GLU 790 HA -0.00 0.20 0.77 -0.75 4.29 4.51 1sr2A12 GLU 790 HB2 -0.00 -0.06 -0.03 -0.04 2.09 1.96 1sr2A12 GLU 790 HB3 -0.00 0.03 0.14 -0.04 1.99 2.12 1sr2A12 GLU 790 HG2 -0.00 0.09 -0.22 -0.04 2.34 2.17 1sr2A12 GLU 790 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1sr2A12 GLU 791 H -0.00 0.30 0.22 -0.55 8.60 8.57 1sr2A12 GLU 791 HA 0.00 0.09 0.45 -0.75 4.29 4.08 1sr2A12 GLU 791 HB2 0.00 -0.04 -0.36 -0.04 2.09 1.65 1sr2A12 GLU 791 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 1sr2A12 GLU 791 HG2 0.00 0.16 0.18 -0.04 2.34 2.65 1sr2A12 GLU 791 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1sr2A12 VAL 792 H 0.00 0.22 0.18 -0.55 8.24 8.10 1sr2A12 VAL 792 HA 0.00 0.16 0.98 -0.75 4.13 4.52 1sr2A12 VAL 792 HB 0.00 0.16 0.01 -0.04 2.12 2.25 1sr2A12 VAL 792 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 1sr2A12 VAL 792 HG23 0.00 -0.03 0.03 -0.04 0.95 0.91 1sr2A12 THR 793 H 0.00 0.16 0.11 -0.55 8.28 8.00 1sr2A12 THR 793 HA 0.00 0.20 0.81 -0.75 4.39 4.65 1sr2A12 THR 793 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 1sr2A12 THR 793 HG23 0.00 0.07 -0.04 -0.04 1.22 1.21 1sr2A12 GLU 794 H 0.00 0.09 0.14 -0.55 8.60 8.28 1sr2A12 GLU 794 HA 0.00 0.08 0.48 -0.75 4.29 4.10 1sr2A12 GLU 794 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1sr2A12 GLU 794 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 1sr2A12 GLU 794 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1sr2A12 GLU 794 HG3 0.01 -0.04 0.03 -0.04 2.34 2.29 1sr2A12 SER 795 H 0.00 0.14 0.13 -0.55 8.46 8.19 1sr2A12 SER 795 HA 0.00 0.20 0.94 -0.75 4.49 4.88 1sr2A12 SER 795 HB2 -0.00 0.02 0.18 -0.04 3.95 4.10 1sr2A12 SER 795 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 1sr2A12 PRO 796 HA 0.01 0.14 0.53 -0.51 4.44 4.60 1sr2A12 PRO 796 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 1sr2A12 PRO 796 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1sr2A12 PRO 796 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 1sr2A12 PRO 796 HG3 0.00 0.02 -0.07 -0.04 2.03 1.94 1sr2A12 PRO 796 HD2 -0.00 0.06 0.10 -0.04 3.68 3.79 1sr2A12 PRO 796 HD3 0.00 0.54 -0.01 -0.04 3.65 4.15 1sr2A12 LEU 797 H 0.00 0.17 0.10 -0.55 8.37 8.10 1sr2A12 LEU 797 HA -0.00 0.19 0.99 -0.75 4.35 4.78 1sr2A12 LEU 797 HB2 -0.01 -0.00 -0.12 -0.04 1.64 1.47 1sr2A12 LEU 797 HB3 -0.00 0.07 -0.00 -0.04 1.64 1.67 1sr2A12 LEU 797 HG 0.00 -0.03 0.19 -0.04 1.64 1.77 1sr2A12 LEU 797 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1sr2A12 LEU 797 HD23 0.01 0.02 0.04 -0.04 0.89 0.91 1sr2A12 GLY 798 H -0.01 0.24 0.12 -0.55 8.43 8.24 1sr2A12 GLY 798 HA2 -0.00 0.13 0.65 -0.51 4.01 4.27 1sr2A12 GLY 798 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1sr2A12 GLY 799 H -0.01 0.19 0.01 -0.55 8.43 8.08 1sr2A12 GLY 799 HA2 -0.02 0.09 0.35 -0.51 4.01 3.92 1sr2A12 GLY 799 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1sr2A12 ASP 800 H -0.03 0.17 0.12 -0.55 8.40 8.11 1sr2A12 ASP 800 HA -0.03 0.02 0.44 -0.75 4.63 4.31 1sr2A12 ASP 800 HB2 -0.03 0.04 -0.14 -0.04 2.71 2.54 1sr2A12 ASP 800 HB3 -0.02 0.17 0.37 -0.04 2.70 3.18 1sr2A12 GLU 801 H -0.04 0.16 0.11 -0.55 8.60 8.29 1sr2A12 GLU 801 HA -0.02 0.18 0.49 -0.75 4.29 4.19 1sr2A12 GLU 801 HB2 -0.07 0.01 0.08 -0.04 2.09 2.07 1sr2A12 GLU 801 HB3 -0.05 0.09 0.03 -0.04 1.99 2.02 1sr2A12 GLU 801 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1sr2A12 GLU 801 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.32 1sr2A12 ASN 802 H -0.04 0.06 -0.09 -0.55 8.53 7.91 1sr2A12 ASN 802 HA -0.03 0.10 0.36 -0.75 4.76 4.44 1sr2A12 ASN 802 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 1sr2A12 ASN 802 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.77 1sr2A12 ASN 802 HD21 -0.05 -0.04 -0.09 -0.04 7.03 6.81 1sr2A12 ASN 802 HD22 -0.06 0.03 -0.07 -0.04 7.74 7.60 1sr2A12 ALA 803 H -0.02 0.09 -0.26 -0.55 8.40 7.66 1sr2A12 ALA 803 HA -0.03 0.07 0.44 -0.75 4.34 4.06 1sr2A12 ALA 803 HB3 -0.04 0.06 0.11 -0.04 1.41 1.50 1sr2A12 GLN 804 H -0.00 0.24 -0.30 -0.55 8.47 7.87 1sr2A12 GLN 804 HA 0.01 0.07 0.43 -0.75 4.36 4.12 1sr2A12 GLN 804 HB2 0.00 0.02 0.22 -0.04 2.15 2.36 1sr2A12 GLN 804 HB3 0.02 0.06 0.01 -0.04 2.02 2.06 1sr2A12 GLN 804 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 1sr2A12 GLN 804 HG3 0.01 0.03 0.03 -0.04 2.39 2.41 1sr2A12 GLN 804 HE21 -0.01 0.16 0.09 -0.04 6.97 7.17 1sr2A12 GLN 804 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1sr2A12 LEU 805 H 0.02 0.66 -0.01 -0.55 8.37 8.50 1sr2A12 LEU 805 HA 0.08 0.13 0.47 -0.75 4.35 4.27 1sr2A12 LEU 805 HB2 0.03 0.18 0.10 -0.04 1.64 1.92 1sr2A12 LEU 805 HB3 -0.02 0.12 0.12 -0.04 1.64 1.82 1sr2A12 LEU 805 HG 0.11 -0.14 -0.45 -0.04 1.64 1.12 1sr2A12 LEU 805 HD13 -0.07 0.02 -0.16 -0.04 0.93 0.68 1sr2A12 LEU 805 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 1sr2A12 HIS 806 H 0.11 0.48 -0.34 -0.55 8.41 8.11 1sr2A12 HIS 806 HA 0.04 -0.09 0.62 -0.75 4.63 4.45 1sr2A12 HIS 806 HB2 -0.10 0.22 0.26 -0.04 3.26 3.60 1sr2A12 HIS 806 HB3 -0.08 0.04 0.03 -0.04 3.20 3.14 1sr2A12 HIS 806 HD2 -0.40 0.01 -0.05 -0.04 6.97 6.49 1sr2A12 HIS 806 HE1 -0.26 0.01 -0.01 -0.04 7.75 7.45 1sr2A12 ALA 807 H 0.06 0.55 -0.05 -0.55 8.40 8.42 1sr2A12 ALA 807 HA 0.01 0.02 0.37 -0.75 4.34 4.00 1sr2A12 ALA 807 HB3 -0.01 0.03 0.15 -0.04 1.41 1.55 1sr2A12 SER 808 H -0.04 0.40 -0.22 -0.55 8.46 8.06 1sr2A12 SER 808 HA -0.19 0.10 0.49 -0.75 4.49 4.14 1sr2A12 SER 808 HB2 -0.76 -0.03 0.06 -0.04 3.95 3.19 1sr2A12 SER 808 HB3 -0.15 0.01 0.11 -0.04 3.93 3.86 1sr2A12 GLY 809 H -0.06 0.32 -0.67 -0.55 8.43 7.47 1sr2A12 GLY 809 HA2 -0.00 0.05 0.36 -0.51 4.01 3.90 1sr2A12 GLY 809 HA3 -0.08 0.13 0.55 -0.51 4.01 4.10 1sr2A12 TYR 810 H -0.00 0.36 -0.09 -0.55 8.29 8.01 1sr2A12 TYR 810 HA 0.04 0.15 0.66 -0.75 4.56 4.66 1sr2A12 TYR 810 HB2 0.04 0.10 0.11 -0.04 3.06 3.28 1sr2A12 TYR 810 HB3 0.06 -0.08 0.10 -0.04 2.98 3.02 1sr2A12 TYR 810 HD2 0.03 -0.00 -0.03 -0.04 7.15 7.11 1sr2A12 TYR 810 HE2 0.02 -0.00 0.01 -0.04 6.85 6.84 1sr2A12 TYR 811 H 0.15 0.29 -0.05 -0.55 8.29 8.12 1sr2A12 TYR 811 HA 0.09 0.05 0.39 -0.75 4.56 4.33 1sr2A12 TYR 811 HB2 -0.37 0.06 -0.06 -0.04 3.06 2.65 1sr2A12 TYR 811 HB3 -0.33 0.03 0.05 -0.04 2.98 2.69 1sr2A12 TYR 811 HD2 -0.10 0.00 -0.11 -0.04 7.15 6.90 1sr2A12 TYR 811 HE2 0.16 0.03 -0.06 -0.04 6.85 6.94 1sr2A12 ALA 812 H 0.12 0.22 -0.35 -0.55 8.40 7.84 1sr2A12 ALA 812 HA -0.02 0.08 0.36 -0.75 4.34 4.00 1sr2A12 ALA 812 HB3 0.06 0.05 0.03 -0.04 1.41 1.50 1sr2A12 LEU 813 H 0.09 0.21 -0.37 -0.55 8.37 7.75 1sr2A12 LEU 813 HA -0.01 0.08 0.59 -0.75 4.35 4.24 1sr2A12 LEU 813 HB2 0.07 0.18 0.16 -0.04 1.64 2.01 1sr2A12 LEU 813 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1sr2A12 LEU 813 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 1sr2A12 LEU 813 HD13 0.10 0.03 0.04 -0.04 0.93 1.06 1sr2A12 LEU 813 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1sr2A12 PHE 814 H 0.12 0.46 -0.12 -0.55 8.34 8.25 1sr2A12 PHE 814 HA -0.07 -0.01 0.39 -0.75 4.62 4.17 1sr2A12 PHE 814 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1sr2A12 PHE 814 HB3 -0.23 0.13 0.24 -0.04 3.06 3.16 1sr2A12 PHE 814 HD2 -0.07 0.00 -0.02 -0.04 7.28 7.15 1sr2A12 PHE 814 HE2 0.27 0.00 -0.07 -0.04 7.38 7.54 1sr2A12 PHE 814 HZ 0.13 0.02 0.01 -0.04 7.32 7.43 1sr2A12 VAL 815 H -0.27 0.60 -0.08 -0.55 8.24 7.95 1sr2A12 VAL 815 HA -0.49 0.07 0.42 -0.75 4.13 3.37 1sr2A12 VAL 815 HB -0.20 -0.00 0.09 -0.04 2.12 1.96 1sr2A12 VAL 815 HG13 -0.41 -0.02 -0.02 -0.04 0.97 0.48 1sr2A12 VAL 815 HG23 -0.34 0.04 -0.03 -0.04 0.95 0.58 1sr2A12 ASP 816 H -0.16 0.09 -0.85 -0.55 8.40 6.93 1sr2A12 ASP 816 HA -0.09 0.11 0.57 -0.75 4.63 4.46 1sr2A12 ASP 816 HB2 -0.06 0.28 0.19 -0.04 2.71 3.07 1sr2A12 ASP 816 HB3 -0.07 -0.08 0.29 -0.04 2.70 2.80 1sr2A12 THR 817 H -0.10 0.52 0.17 -0.55 8.28 8.32 1sr2A12 THR 817 HA -0.08 0.12 0.43 -0.75 4.39 4.10 1sr2A12 THR 817 HB -0.07 0.01 0.09 -0.04 4.32 4.31 1sr2A12 THR 817 HG23 -0.11 0.03 -0.02 -0.04 1.22 1.08 1sr2A12 VAL 818 H -0.20 0.34 -0.02 -0.55 8.24 7.82 1sr2A12 VAL 818 HA -0.22 -0.02 0.18 -0.75 4.13 3.32 1sr2A12 VAL 818 HB -0.44 0.37 0.22 -0.04 2.12 2.23 1sr2A12 VAL 818 HG13 -0.30 -0.04 -0.06 -0.04 0.97 0.53 1sr2A12 VAL 818 HG23 -0.18 -0.01 0.07 -0.04 0.95 0.79 1sr2A12 PRO 819 HA -0.09 0.04 0.40 -0.51 4.44 4.29 1sr2A12 PRO 819 HB2 -0.10 0.08 -0.03 -0.04 2.28 2.19 1sr2A12 PRO 819 HB3 -0.09 0.02 0.06 -0.04 2.02 1.97 1sr2A12 PRO 819 HG2 -0.22 0.21 0.04 -0.04 2.03 2.01 1sr2A12 PRO 819 HG3 -0.31 -0.00 0.03 -0.04 2.03 1.71 1sr2A12 PRO 819 HD2 -0.22 0.17 -0.46 -0.04 3.68 3.13 1sr2A12 PRO 819 HD3 -0.42 0.41 0.18 -0.04 3.65 3.78 1sr2A12 ASP 820 H -0.10 0.32 -0.39 -0.55 8.40 7.68 1sr2A12 ASP 820 HA -0.03 0.04 0.46 -0.75 4.63 4.34 1sr2A12 ASP 820 HB2 -0.06 0.20 0.12 -0.04 2.71 2.93 1sr2A12 ASP 820 HB3 -0.05 0.04 0.01 -0.04 2.70 2.66 1sr2A12 ASP 821 H -0.09 0.57 -0.19 -0.55 8.40 8.14 1sr2A12 ASP 821 HA -0.04 0.01 0.55 -0.75 4.63 4.39 1sr2A12 ASP 821 HB2 -0.12 0.20 0.17 -0.04 2.71 2.93 1sr2A12 ASP 821 HB3 -0.09 -0.06 -0.05 -0.04 2.70 2.46 1sr2A12 VAL 822 H -0.06 0.55 -0.16 -0.55 8.24 8.02 1sr2A12 VAL 822 HA -0.06 -0.00 0.51 -0.75 4.13 3.82 1sr2A12 VAL 822 HB -0.03 0.26 0.19 -0.04 2.12 2.51 1sr2A12 VAL 822 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.79 1sr2A12 VAL 822 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 1sr2A12 LYS 823 H -0.00 0.47 -0.20 -0.55 8.42 8.14 1sr2A12 LYS 823 HA 0.15 0.02 0.46 -0.75 4.32 4.19 1sr2A12 LYS 823 HB2 0.01 0.23 0.21 -0.04 1.87 2.28 1sr2A12 LYS 823 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 1sr2A12 LYS 823 HG2 0.07 -0.05 0.03 -0.04 1.46 1.48 1sr2A12 LYS 823 HG3 0.01 0.14 0.04 -0.04 1.46 1.61 1sr2A12 LYS 823 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1sr2A12 LYS 823 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1sr2A12 LYS 823 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 1sr2A12 LYS 823 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1sr2A12 ARG 824 H 0.00 0.47 -0.29 -0.55 8.46 8.09 1sr2A12 ARG 824 HA 0.02 0.01 0.46 -0.75 4.34 4.07 1sr2A12 ARG 824 HB2 -0.02 0.10 0.30 -0.04 1.90 2.24 1sr2A12 ARG 824 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.71 1sr2A12 ARG 824 HG2 -0.01 0.03 0.04 -0.04 1.67 1.70 1sr2A12 ARG 824 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1sr2A12 ARG 824 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1sr2A12 ARG 824 HD3 0.00 -0.08 0.04 -0.04 3.22 3.15 1sr2A12 LEU 825 H -0.01 0.67 -0.12 -0.55 8.37 8.37 1sr2A12 LEU 825 HA 0.01 -0.04 0.40 -0.75 4.35 3.96 1sr2A12 LEU 825 HB2 -0.09 0.28 0.23 -0.04 1.64 2.01 1sr2A12 LEU 825 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.45 1sr2A12 LEU 825 HG -0.02 0.11 0.03 -0.04 1.64 1.71 1sr2A12 LEU 825 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1sr2A12 LEU 825 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 1sr2A12 TYR 826 H 0.05 0.56 -0.26 -0.55 8.29 8.10 1sr2A12 TYR 826 HA 0.02 -0.01 0.42 -0.75 4.56 4.23 1sr2A12 TYR 826 HB2 0.01 0.14 0.19 -0.04 3.06 3.35 1sr2A12 TYR 826 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.91 1sr2A12 TYR 826 HD2 0.02 -0.02 0.01 -0.04 7.15 7.12 1sr2A12 TYR 826 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1sr2A12 THR 827 H 0.10 0.47 -0.28 -0.55 8.28 8.03 1sr2A12 THR 827 HA 0.04 0.03 0.45 -0.75 4.39 4.16 1sr2A12 THR 827 HB 0.02 0.10 0.20 -0.04 4.32 4.60 1sr2A12 THR 827 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1sr2A12 GLU 828 H 0.03 0.74 -0.03 -0.55 8.60 8.80 1sr2A12 GLU 828 HA -0.03 0.03 0.43 -0.75 4.29 3.97 1sr2A12 GLU 828 HB2 0.01 0.06 -0.04 -0.04 2.09 2.08 1sr2A12 GLU 828 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 1sr2A12 GLU 828 HG2 0.01 0.52 0.02 -0.04 2.34 2.84 1sr2A12 GLU 828 HG3 0.01 -0.01 -0.28 -0.04 2.34 2.02 1sr2A12 ALA 829 H 0.06 0.59 -0.27 -0.55 8.40 8.23 1sr2A12 ALA 829 HA 0.04 -0.04 0.39 -0.75 4.34 3.98 1sr2A12 ALA 829 HB3 0.15 0.08 0.07 -0.04 1.41 1.66 1sr2A12 ALA 830 H 0.05 0.55 -0.20 -0.55 8.40 8.25 1sr2A12 ALA 830 HA 0.01 0.04 0.47 -0.75 4.34 4.10 1sr2A12 ALA 830 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1sr2A12 THR 831 H -0.03 0.30 -0.39 -0.55 8.28 7.61 1sr2A12 THR 831 HA -0.05 0.12 0.63 -0.75 4.39 4.32 1sr2A12 THR 831 HB -0.07 -0.07 0.12 -0.04 4.32 4.26 1sr2A12 THR 831 HG23 -0.06 -0.02 0.08 -0.04 1.22 1.18 1sr2A12 SER 832 H -0.13 0.24 -0.59 -0.55 8.46 7.43 1sr2A12 SER 832 HA -0.50 0.04 0.30 -0.75 4.49 3.58 1sr2A12 SER 832 HB2 -0.23 0.05 0.23 -0.04 3.95 3.96 1sr2A12 SER 832 HB3 -0.24 -0.08 0.16 -0.04 3.93 3.73 1sr2A12 ASP 833 H -0.25 0.53 -0.27 -0.55 8.40 7.86 1sr2A12 ASP 833 HA -0.25 0.18 0.72 -0.75 4.63 4.52 1sr2A12 ASP 833 HB2 -0.11 0.16 0.02 -0.04 2.71 2.74 1sr2A12 ASP 833 HB3 -0.08 -0.09 0.24 -0.04 2.70 2.72 1sr2A12 PHE 834 H -0.63 0.56 -0.00 -0.55 8.34 7.71 1sr2A12 PHE 834 HA 0.00 0.04 0.34 -0.75 4.62 4.24 1sr2A12 PHE 834 HB2 -0.00 0.05 0.04 -0.04 3.15 3.20 1sr2A12 PHE 834 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 1sr2A12 PHE 834 HD2 0.00 -0.04 0.00 -0.04 7.28 7.20 1sr2A12 PHE 834 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 1sr2A12 PHE 834 HZ 0.01 0.00 0.05 -0.04 7.32 7.34 1sr2A12 ALA 835 H 0.05 0.14 -0.28 -0.55 8.40 7.76 1sr2A12 ALA 835 HA 0.06 0.14 0.53 -0.75 4.34 4.32 1sr2A12 ALA 835 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1sr2A12 ALA 836 H -0.00 0.19 -0.26 -0.55 8.40 7.78 1sr2A12 ALA 836 HA 0.01 0.08 0.50 -0.75 4.34 4.18 1sr2A12 ALA 836 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1sr2A12 LEU 837 H 0.03 0.53 -0.09 -0.55 8.37 8.29 1sr2A12 LEU 837 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1sr2A12 LEU 837 HB2 0.15 -0.05 0.16 -0.04 1.64 1.85 1sr2A12 LEU 837 HB3 0.11 0.04 -0.06 -0.04 1.64 1.69 1sr2A12 LEU 837 HG 0.15 -0.00 -0.08 -0.04 1.64 1.67 1sr2A12 LEU 837 HD13 0.04 -0.02 0.03 -0.04 0.93 0.95 1sr2A12 LEU 837 HD23 0.10 -0.04 -0.47 -0.04 0.89 0.44 1sr2A12 ALA 838 H 0.06 0.59 -0.25 -0.55 8.40 8.25 1sr2A12 ALA 838 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1sr2A12 ALA 838 HB3 0.01 0.05 0.09 -0.04 1.41 1.53 1sr2A12 GLN 839 H 0.05 0.41 -0.25 -0.55 8.47 8.13 1sr2A12 GLN 839 HA 0.12 0.03 0.43 -0.75 4.36 4.20 1sr2A12 GLN 839 HB2 0.03 0.06 0.23 -0.04 2.15 2.43 1sr2A12 GLN 839 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.98 1sr2A12 GLN 839 HG2 0.05 0.02 0.04 -0.04 2.40 2.48 1sr2A12 GLN 839 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1sr2A12 GLN 839 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 1sr2A12 GLN 839 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1sr2A12 THR 840 H 0.03 0.66 -0.17 -0.55 8.28 8.25 1sr2A12 THR 840 HA 0.01 0.02 0.46 -0.75 4.39 4.13 1sr2A12 THR 840 HB 0.01 0.07 0.11 -0.04 4.32 4.47 1sr2A12 THR 840 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.15 1sr2A12 ALA 841 H 0.03 0.69 -0.07 -0.55 8.40 8.51 1sr2A12 ALA 841 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 1sr2A12 ALA 841 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1sr2A12 HIS 842 H 0.10 0.59 -0.31 -0.55 8.41 8.25 1sr2A12 HIS 842 HA 0.01 0.01 0.46 -0.75 4.63 4.36 1sr2A12 HIS 842 HB2 0.00 0.27 0.24 -0.04 3.26 3.74 1sr2A12 HIS 842 HB3 -0.00 0.03 0.05 -0.04 3.20 3.23 1sr2A12 HIS 842 HD2 0.01 -0.06 0.06 -0.04 6.97 6.93 1sr2A12 HIS 842 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 1sr2A12 ARG 843 H 0.08 0.54 -0.14 -0.55 8.46 8.39 1sr2A12 ARG 843 HA -0.00 0.02 0.45 -0.75 4.34 4.05 1sr2A12 ARG 843 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 1sr2A12 ARG 843 HB3 -0.02 0.14 0.19 -0.04 1.80 2.08 1sr2A12 ARG 843 HG2 -0.05 -0.08 -0.10 -0.04 1.67 1.39 1sr2A12 ARG 843 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1sr2A12 ARG 843 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1sr2A12 ARG 843 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1sr2A12 LEU 844 H 0.00 0.62 -0.15 -0.55 8.37 8.30 1sr2A12 LEU 844 HA -0.17 -0.01 0.34 -0.75 4.35 3.75 1sr2A12 LEU 844 HB2 -0.01 0.14 0.16 -0.04 1.64 1.89 1sr2A12 LEU 844 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 1sr2A12 LEU 844 HG -0.20 -0.04 -0.00 -0.04 1.64 1.35 1sr2A12 LEU 844 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.69 1sr2A12 LEU 844 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1sr2A12 LYS 845 H 0.06 0.66 -0.23 -0.55 8.42 8.36 1sr2A12 LYS 845 HA 0.16 -0.03 0.51 -0.75 4.32 4.20 1sr2A12 LYS 845 HB2 0.08 -0.06 0.02 -0.04 1.87 1.86 1sr2A12 LYS 845 HB3 0.10 0.20 0.22 -0.04 1.79 2.26 1sr2A12 LYS 845 HG2 0.10 0.04 -0.32 -0.04 1.46 1.24 1sr2A12 LYS 845 HG3 0.08 -0.07 -0.05 -0.04 1.46 1.38 1sr2A12 LYS 845 HD2 0.15 0.03 0.01 -0.04 1.69 1.84 1sr2A12 LYS 845 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 1sr2A12 LYS 845 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1sr2A12 LYS 845 HE3 0.00 0.07 -0.13 -0.04 2.99 2.89 1sr2A12 GLY 846 H 0.06 0.52 -0.22 -0.55 8.43 8.25 1sr2A12 GLY 846 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 1sr2A12 GLY 846 HA3 0.02 0.09 0.33 -0.51 4.01 3.93 1sr2A12 VAL 847 H -0.03 0.73 0.00 -0.55 8.24 8.39 1sr2A12 VAL 847 HA -0.06 0.05 0.38 -0.75 4.13 3.74 1sr2A12 VAL 847 HB -0.11 -0.05 0.01 -0.04 2.12 1.92 1sr2A12 VAL 847 HG13 -0.08 -0.01 -0.00 -0.04 0.97 0.84 1sr2A12 VAL 847 HG23 -0.25 0.02 0.04 -0.04 0.95 0.71 1sr2A12 PHE 848 H 0.06 0.58 -0.27 -0.55 8.34 8.15 1sr2A12 PHE 848 HA 0.05 -0.00 0.42 -0.75 4.62 4.34 1sr2A12 PHE 848 HB2 0.04 0.32 0.13 -0.04 3.15 3.59 1sr2A12 PHE 848 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.95 1sr2A12 PHE 848 HD2 0.08 0.02 -0.12 -0.04 7.28 7.22 1sr2A12 PHE 848 HE2 0.25 0.01 -0.02 -0.04 7.38 7.58 1sr2A12 PHE 848 HZ 0.24 0.03 -0.02 -0.04 7.32 7.53 1sr2A12 ALA 849 H 0.15 0.54 -0.20 -0.55 8.40 8.35 1sr2A12 ALA 849 HA 0.08 -0.03 0.36 -0.75 4.34 4.00 1sr2A12 ALA 849 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 1sr2A12 MET 850 H 0.02 0.48 -0.27 -0.55 8.47 8.15 1sr2A12 MET 850 HA -0.03 0.06 0.48 -0.75 4.52 4.27 1sr2A12 MET 850 HB2 -0.12 -0.04 0.08 -0.04 2.15 2.03 1sr2A12 MET 850 HB3 -0.08 0.10 0.19 -0.04 2.03 2.20 1sr2A12 MET 850 HG2 -0.27 0.06 -0.07 -0.04 2.63 2.31 1sr2A12 MET 850 HG3 -0.66 -0.02 -0.25 -0.04 2.56 1.58 1sr2A12 MET 850 HE3 -0.16 -0.01 -0.00 -0.04 2.10 1.88 1sr2A12 LEU 851 H 0.04 0.52 -0.15 -0.55 8.37 8.24 1sr2A12 LEU 851 HA 0.10 0.06 0.52 -0.75 4.35 4.27 1sr2A12 LEU 851 HB2 0.26 -0.02 0.11 -0.04 1.64 1.94 1sr2A12 LEU 851 HB3 0.14 -0.09 0.09 -0.04 1.64 1.74 1sr2A12 LEU 851 HG 0.04 0.47 0.07 -0.04 1.64 2.18 1sr2A12 LEU 851 HD13 0.33 -0.05 -0.08 -0.04 0.93 1.09 1sr2A12 LEU 851 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1sr2A12 ASN 852 H 0.09 0.25 -0.74 -0.55 8.53 7.58 1sr2A12 ASN 852 HA 0.06 0.13 0.23 -0.75 4.76 4.43 1sr2A12 ASN 852 HB2 0.12 0.08 -0.50 -0.04 2.88 2.53 1sr2A12 ASN 852 HB3 0.06 -0.06 0.18 -0.04 2.79 2.93 1sr2A12 ASN 852 HD21 0.03 -0.10 0.23 -0.04 7.03 7.14 1sr2A12 ASN 852 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 1sr2A12 LEU 853 H 0.09 0.43 -0.29 -0.55 8.37 8.06 1sr2A12 LEU 853 HA -0.04 0.10 0.65 -0.75 4.35 4.30 1sr2A12 LEU 853 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 1sr2A12 LEU 853 HB3 -0.38 -0.19 0.16 -0.04 1.64 1.19 1sr2A12 LEU 853 HG -0.09 0.05 -0.06 -0.04 1.64 1.50 1sr2A12 LEU 853 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.73 1sr2A12 LEU 853 HD23 -0.09 -0.05 -0.05 -0.04 0.89 0.66 1sr2A12 VAL 854 H -0.01 0.43 0.10 -0.55 8.24 8.21 1sr2A12 VAL 854 HA -0.00 0.07 0.25 -0.75 4.13 3.69 1sr2A12 VAL 854 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1sr2A12 VAL 854 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1sr2A12 VAL 854 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1sr2A12 PRO 855 HA -0.05 0.09 0.36 -0.51 4.44 4.33 1sr2A12 PRO 855 HB2 0.05 0.07 -0.07 -0.04 2.28 2.29 1sr2A12 PRO 855 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1sr2A12 PRO 855 HG2 0.05 -0.00 -0.02 -0.04 2.03 2.01 1sr2A12 PRO 855 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 1sr2A12 PRO 855 HD2 -0.02 0.01 0.07 -0.04 3.68 3.70 1sr2A12 PRO 855 HD3 -0.01 0.19 0.12 -0.04 3.65 3.91 1sr2A12 GLY 856 H -0.20 0.14 -0.55 -0.55 8.43 7.28 1sr2A12 GLY 856 HA2 -0.48 0.07 0.45 -0.51 4.01 3.53 1sr2A12 GLY 856 HA3 -1.07 0.08 0.26 -0.51 4.01 2.77 1sr2A12 LYS 857 H -0.12 0.62 -0.05 -0.55 8.42 8.32 1sr2A12 LYS 857 HA 0.18 0.03 0.47 -0.75 4.32 4.26 1sr2A12 LYS 857 HB2 0.13 0.02 0.06 -0.04 1.87 2.04 1sr2A12 LYS 857 HB3 0.04 0.13 0.09 -0.04 1.79 2.00 1sr2A12 LYS 857 HG2 0.05 -0.06 -0.45 -0.04 1.46 0.96 1sr2A12 LYS 857 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 1sr2A12 LYS 857 HD2 0.02 0.10 0.02 -0.04 1.69 1.78 1sr2A12 LYS 857 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 1sr2A12 LYS 857 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1sr2A12 LYS 857 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1sr2A12 GLN 858 H -0.04 0.52 -0.25 -0.55 8.47 8.16 1sr2A12 GLN 858 HA 0.02 0.03 0.43 -0.75 4.36 4.08 1sr2A12 GLN 858 HB2 -0.05 0.14 0.14 -0.04 2.15 2.34 1sr2A12 GLN 858 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.93 1sr2A12 GLN 858 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 1sr2A12 GLN 858 HG3 -0.01 0.16 -0.03 -0.04 2.39 2.47 1sr2A12 GLN 858 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1sr2A12 GLN 858 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1sr2A12 LEU 859 H -0.09 0.45 -0.26 -0.55 8.37 7.93 1sr2A12 LEU 859 HA 0.10 0.02 0.46 -0.75 4.35 4.17 1sr2A12 LEU 859 HB2 -0.15 0.22 0.25 -0.04 1.64 1.92 1sr2A12 LEU 859 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.41 1sr2A12 LEU 859 HG -0.34 0.08 0.06 -0.04 1.64 1.40 1sr2A12 LEU 859 HD13 -0.93 -0.02 -0.05 -0.04 0.93 -0.11 1sr2A12 LEU 859 HD23 -0.52 -0.02 -0.02 -0.04 0.89 0.29 1sr2A12 CYS 860 H 0.10 0.55 -0.10 -0.55 8.50 8.50 1sr2A12 CYS 860 HA 0.12 -0.01 0.40 -0.75 4.58 4.34 1sr2A12 CYS 860 HB2 0.13 0.10 0.09 -0.04 2.97 3.25 1sr2A12 CYS 860 HB3 0.10 0.07 0.08 -0.04 2.97 3.17 1sr2A12 GLU 861 H 0.07 0.52 -0.31 -0.55 8.60 8.33 1sr2A12 GLU 861 HA 0.02 0.02 0.45 -0.75 4.29 4.03 1sr2A12 GLU 861 HB2 0.04 0.11 0.25 -0.04 2.09 2.44 1sr2A12 GLU 861 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1sr2A12 GLU 861 HG2 0.04 -0.00 0.03 -0.04 2.34 2.37 1sr2A12 GLU 861 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.27 1sr2A12 THR 862 H 0.06 0.66 -0.06 -0.55 8.28 8.39 1sr2A12 THR 862 HA -0.04 0.02 0.43 -0.75 4.39 4.05 1sr2A12 THR 862 HB 0.05 0.07 0.07 -0.04 4.32 4.47 1sr2A12 THR 862 HG23 -0.21 -0.03 0.02 -0.04 1.22 0.96 1sr2A12 LEU 863 H 0.10 0.65 -0.20 -0.55 8.37 8.36 1sr2A12 LEU 863 HA -0.11 0.00 0.42 -0.75 4.35 3.90 1sr2A12 LEU 863 HB2 0.19 0.21 0.15 -0.04 1.64 2.14 1sr2A12 LEU 863 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1sr2A12 LEU 863 HG 0.30 -0.00 -0.10 -0.04 1.64 1.79 1sr2A12 LEU 863 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1sr2A12 LEU 863 HD23 0.04 0.00 0.05 -0.04 0.89 0.94 1sr2A12 GLU 864 H 0.01 0.71 -0.14 -0.55 8.60 8.63 1sr2A12 GLU 864 HA -0.03 -0.04 0.38 -0.75 4.29 3.85 1sr2A12 GLU 864 HB2 -0.04 0.23 0.21 -0.04 2.09 2.45 1sr2A12 GLU 864 HB3 -0.09 -0.01 -0.03 -0.04 1.99 1.82 1sr2A12 GLU 864 HG2 -0.08 -0.10 0.08 -0.04 2.34 2.20 1sr2A12 GLU 864 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.14 1sr2A12 HIS 865 H 0.04 0.48 -0.29 -0.55 8.41 8.11 1sr2A12 HIS 865 HA -0.07 0.03 0.47 -0.75 4.63 4.31 1sr2A12 HIS 865 HB2 -0.07 0.10 0.12 -0.04 3.26 3.37 1sr2A12 HIS 865 HB3 -0.10 0.09 0.07 -0.04 3.20 3.22 1sr2A12 HIS 865 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.88 1sr2A12 HIS 865 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.64 1sr2A12 LEU 866 H -0.04 0.59 -0.19 -0.55 8.37 8.18 1sr2A12 LEU 866 HA -0.05 0.03 0.48 -0.75 4.35 4.05 1sr2A12 LEU 866 HB2 -0.15 0.16 0.18 -0.04 1.64 1.79 1sr2A12 LEU 866 HB3 -0.12 -0.09 -0.09 -0.04 1.64 1.30 1sr2A12 LEU 866 HG -0.28 0.13 -0.00 -0.04 1.64 1.44 1sr2A12 LEU 866 HD13 -0.65 -0.01 -0.17 -0.04 0.93 0.05 1sr2A12 LEU 866 HD23 -0.14 -0.03 -0.00 -0.04 0.89 0.68 1sr2A12 ILE 867 H -0.05 0.69 -0.11 -0.55 8.25 8.23 1sr2A12 ILE 867 HA -0.10 -0.02 0.44 -0.75 4.18 3.76 1sr2A12 ILE 867 HB -0.02 0.14 0.14 -0.04 1.89 2.11 1sr2A12 ILE 867 HG12 0.07 -0.09 -0.05 -0.04 1.49 1.39 1sr2A12 ILE 867 HG13 -0.00 0.10 0.00 -0.04 1.21 1.27 1sr2A12 ILE 867 HG23 0.07 -0.03 -0.06 -0.04 0.93 0.87 1sr2A12 ILE 867 HD13 0.03 -0.04 -0.34 -0.04 0.88 0.48 1sr2A12 ARG 868 H -0.07 0.60 -0.14 -0.55 8.46 8.29 1sr2A12 ARG 868 HA -0.07 0.02 0.42 -0.75 4.34 3.95 1sr2A12 ARG 868 HB2 -0.13 -0.06 0.10 -0.04 1.90 1.77 1sr2A12 ARG 868 HB3 -0.14 0.16 0.17 -0.04 1.80 1.95 1sr2A12 ARG 868 HG2 -0.45 -0.09 0.08 -0.04 1.67 1.17 1sr2A12 ARG 868 HG3 -0.18 0.23 -0.09 -0.04 1.67 1.60 1sr2A12 ARG 868 HD2 -0.27 -0.01 -0.11 -0.04 3.22 2.78 1sr2A12 ARG 868 HD3 -0.15 -0.02 -0.13 -0.04 3.22 2.89 1sr2A12 GLU 869 H -0.07 0.32 -0.49 -0.55 8.60 7.81 1sr2A12 GLU 869 HA -0.06 0.10 0.61 -0.75 4.29 4.19 1sr2A12 GLU 869 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 1sr2A12 GLU 869 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.93 1sr2A12 GLU 869 HG2 0.19 0.18 0.03 -0.04 2.34 2.70 1sr2A12 GLU 869 HG3 0.08 -0.08 0.01 -0.04 2.34 2.30 1sr2A12 LYS 870 H -0.14 0.25 -0.73 -0.55 8.42 7.25 1sr2A12 LYS 870 HA -0.39 0.04 0.31 -0.75 4.32 3.52 1sr2A12 LYS 870 HB2 -0.13 0.17 -0.11 -0.04 1.87 1.76 1sr2A12 LYS 870 HB3 -0.26 -0.10 0.23 -0.04 1.79 1.62 1sr2A12 LYS 870 HG2 -0.20 0.18 -0.00 -0.04 1.46 1.40 1sr2A12 LYS 870 HG3 -0.10 0.03 -0.13 -0.04 1.46 1.22 1sr2A12 LYS 870 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1sr2A12 LYS 870 HD3 -0.33 -0.05 0.07 -0.04 1.68 1.33 1sr2A12 LYS 870 HE2 0.04 -0.07 0.04 -0.04 2.99 2.96 1sr2A12 LYS 870 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1sr2A12 ASP 871 H -0.14 0.59 -0.17 -0.55 8.40 8.14 1sr2A12 ASP 871 HA -0.09 0.15 0.75 -0.75 4.63 4.69 1sr2A12 ASP 871 HB2 -0.07 0.12 0.03 -0.04 2.71 2.74 1sr2A12 ASP 871 HB3 -0.08 -0.10 0.19 -0.04 2.70 2.67 1sr2A12 VAL 872 H -0.10 0.38 0.10 -0.55 8.24 8.07 1sr2A12 VAL 872 HA -0.05 0.03 0.16 -0.75 4.13 3.53 1sr2A12 VAL 872 HB 0.02 0.03 0.10 -0.04 2.12 2.24 1sr2A12 VAL 872 HG13 0.15 0.00 0.01 -0.04 0.97 1.08 1sr2A12 VAL 872 HG23 -0.05 0.05 0.11 -0.04 0.95 1.02 1sr2A12 PRO 873 HA 0.04 0.07 0.38 -0.51 4.44 4.43 1sr2A12 PRO 873 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1sr2A12 PRO 873 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1sr2A12 PRO 873 HG2 0.00 0.08 0.05 -0.04 2.03 2.13 1sr2A12 PRO 873 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1sr2A12 PRO 873 HD2 -0.02 0.07 -0.02 -0.04 3.68 3.66 1sr2A12 PRO 873 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 1sr2A12 GLY 874 H -0.01 0.16 -0.44 -0.55 8.43 7.59 1sr2A12 GLY 874 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 1sr2A12 GLY 874 HA3 -0.04 0.09 0.26 -0.51 4.01 3.80 1sr2A12 ILE 875 H -0.01 0.60 -0.13 -0.55 8.25 8.16 1sr2A12 ILE 875 HA 0.02 0.02 0.40 -0.75 4.18 3.86 1sr2A12 ILE 875 HB 0.06 0.14 0.12 -0.04 1.89 2.17 1sr2A12 ILE 875 HG12 -0.02 -0.05 -0.19 -0.04 1.49 1.18 1sr2A12 ILE 875 HG13 -0.06 0.18 -0.17 -0.04 1.21 1.13 1sr2A12 ILE 875 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 1sr2A12 ILE 875 HD13 -0.11 -0.03 -0.21 -0.04 0.88 0.48 1sr2A12 GLU 876 H 0.07 0.57 -0.03 -0.55 8.60 8.66 1sr2A12 GLU 876 HA 0.07 0.02 0.34 -0.75 4.29 3.96 1sr2A12 GLU 876 HB2 0.09 0.06 0.08 -0.04 2.09 2.28 1sr2A12 GLU 876 HB3 0.16 -0.01 0.04 -0.04 1.99 2.14 1sr2A12 GLU 876 HG2 0.13 -0.05 0.02 -0.04 2.34 2.39 1sr2A12 GLU 876 HG3 0.09 0.26 0.01 -0.04 2.34 2.66 1sr2A12 LYS 877 H 0.08 0.57 -0.21 -0.55 8.42 8.30 1sr2A12 LYS 877 HA 0.07 0.02 0.42 -0.75 4.32 4.08 1sr2A12 LYS 877 HB2 0.07 0.23 0.17 -0.04 1.87 2.31 1sr2A12 LYS 877 HB3 0.14 0.05 0.10 -0.04 1.79 2.05 1sr2A12 LYS 877 HG2 0.06 -0.04 0.05 -0.04 1.46 1.49 1sr2A12 LYS 877 HG3 0.06 -0.00 0.00 -0.04 1.46 1.48 1sr2A12 LYS 877 HD2 0.09 -0.00 -0.04 -0.04 1.69 1.69 1sr2A12 LYS 877 HD3 0.14 0.02 -0.18 -0.04 1.68 1.62 1sr2A12 LYS 877 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1sr2A12 LYS 877 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1sr2A12 TYR 878 H 0.20 0.63 -0.18 -0.55 8.29 8.38 1sr2A12 TYR 878 HA -0.02 -0.00 0.36 -0.75 4.56 4.14 1sr2A12 TYR 878 HB2 -0.02 0.32 0.21 -0.04 3.06 3.53 1sr2A12 TYR 878 HB3 -0.03 -0.04 -0.03 -0.04 2.98 2.85 1sr2A12 TYR 878 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 1sr2A12 TYR 878 HE2 -0.04 0.03 0.04 -0.04 6.85 6.83 1sr2A12 ILE 879 H 0.04 0.70 -0.13 -0.55 8.25 8.31 1sr2A12 ILE 879 HA -0.07 -0.00 0.51 -0.75 4.18 3.87 1sr2A12 ILE 879 HB -0.25 0.16 0.15 -0.04 1.89 1.90 1sr2A12 ILE 879 HG12 -0.09 -0.08 -0.01 -0.04 1.49 1.27 1sr2A12 ILE 879 HG13 -0.01 0.19 0.03 -0.04 1.21 1.37 1sr2A12 ILE 879 HG23 -0.73 -0.03 -0.11 -0.04 0.93 0.02 1sr2A12 ILE 879 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.53 1sr2A12 SER 880 H -0.06 0.57 -0.17 -0.55 8.46 8.26 1sr2A12 SER 880 HA -0.02 0.01 0.46 -0.75 4.49 4.19 1sr2A12 SER 880 HB2 0.04 0.13 0.10 -0.04 3.95 4.18 1sr2A12 SER 880 HB3 0.09 -0.06 0.10 -0.04 3.93 4.02 1sr2A12 ASP 881 H -0.05 0.39 -0.30 -0.55 8.40 7.89 1sr2A12 ASP 881 HA -0.04 0.04 0.49 -0.75 4.63 4.36 1sr2A12 ASP 881 HB2 -0.29 0.03 0.23 -0.04 2.71 2.65 1sr2A12 ASP 881 HB3 -0.40 -0.04 -0.04 -0.04 2.70 2.18 1sr2A12 ILE 882 H -0.09 0.70 -0.07 -0.55 8.25 8.24 1sr2A12 ILE 882 HA -0.00 0.02 0.56 -0.75 4.18 4.00 1sr2A12 ILE 882 HB 0.01 0.15 0.16 -0.04 1.89 2.17 1sr2A12 ILE 882 HG12 -0.03 -0.08 0.00 -0.04 1.49 1.34 1sr2A12 ILE 882 HG13 -0.09 0.25 0.08 -0.04 1.21 1.41 1sr2A12 ILE 882 HG23 0.21 -0.03 -0.04 -0.04 0.93 1.03 1sr2A12 ILE 882 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.81 1sr2A12 ASP 883 H -0.00 0.38 -0.35 -0.55 8.40 7.89 1sr2A12 ASP 883 HA 0.05 0.02 0.40 -0.75 4.63 4.34 1sr2A12 ASP 883 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1sr2A12 ASP 883 HB3 0.02 0.07 0.23 -0.04 2.70 2.98 1sr2A12 SER 884 H 0.05 0.69 -0.07 -0.55 8.46 8.58 1sr2A12 SER 884 HA 0.06 0.04 0.40 -0.75 4.49 4.23 1sr2A12 SER 884 HB2 0.06 -0.04 0.03 -0.04 3.95 3.95 1sr2A12 SER 884 HB3 0.05 0.01 0.12 -0.04 3.93 4.06 1sr2A12 TYR 885 H 0.18 0.35 -0.52 -0.55 8.29 7.75 1sr2A12 TYR 885 HA 0.01 0.02 0.40 -0.75 4.56 4.25 1sr2A12 TYR 885 HB2 -0.01 0.27 0.25 -0.04 3.06 3.53 1sr2A12 TYR 885 HB3 0.06 0.02 0.07 -0.04 2.98 3.09 1sr2A12 TYR 885 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.02 1sr2A12 TYR 885 HE2 -0.11 -0.06 -0.08 -0.04 6.85 6.56 1sr2A12 VAL 886 H 0.24 0.63 -0.07 -0.55 8.24 8.49 1sr2A12 VAL 886 HA 0.36 -0.03 0.40 -0.75 4.13 4.11 1sr2A12 VAL 886 HB 0.13 0.19 0.21 -0.04 2.12 2.61 1sr2A12 VAL 886 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.66 1sr2A12 VAL 886 HG23 0.27 -0.03 -0.01 -0.04 0.95 1.15 1sr2A12 LYS 887 H 0.09 0.56 -0.27 -0.55 8.42 8.25 1sr2A12 LYS 887 HA 0.05 0.01 0.32 -0.75 4.32 3.95 1sr2A12 LYS 887 HB2 0.05 0.07 0.16 -0.04 1.87 2.12 1sr2A12 LYS 887 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 1sr2A12 LYS 887 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1sr2A12 LYS 887 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 1sr2A12 LYS 887 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.60 1sr2A12 LYS 887 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1sr2A12 LYS 887 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1sr2A12 LYS 887 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1sr2A12 SER 888 H 0.04 0.40 -0.33 -0.55 8.46 8.02 1sr2A12 SER 888 HA 0.02 0.10 0.61 -0.75 4.49 4.46 1sr2A12 SER 888 HB2 -0.06 -0.09 0.01 -0.04 3.95 3.76 1sr2A12 SER 888 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 1sr2A12 LEU 889 H 0.06 0.34 -0.28 -0.55 8.37 7.94 1sr2A12 LEU 889 HA 0.01 -0.07 0.43 -0.75 4.35 3.96 1sr2A12 LEU 889 HB2 0.27 0.14 0.24 -0.04 1.64 2.26 1sr2A12 LEU 889 HB3 0.32 -0.06 -0.04 -0.04 1.64 1.82 1sr2A12 LEU 889 HG -0.12 -0.03 0.02 -0.04 1.64 1.48 1sr2A12 LEU 889 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1sr2A12 LEU 889 HD23 -0.17 -0.05 -0.03 -0.04 0.89 0.60 1sr2A12 LEU 890 H 0.18 0.50 -0.18 -0.55 8.37 8.32 1sr2A12 LEU 890 HA 0.26 0.06 0.40 -0.75 4.35 4.32 1sr2A12 LEU 890 HB2 0.12 0.01 0.04 -0.04 1.64 1.77 1sr2A12 LEU 890 HB3 0.24 -0.06 0.02 -0.04 1.64 1.80 1sr2A12 LEU 890 HG 0.15 0.36 0.14 -0.04 1.64 2.25 1sr2A12 LEU 890 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 1sr2A12 LEU 890 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75