============================================================================= 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 -9.337 -10.073 -5.641 -99.200 -91.000 TYR 36 0.840 -4.565 1.595 -4.344 -99.200 -91.000 TYR 37 0.840 -4.762 -9.325 -5.776 -99.200 -91.000 PHE 40 1.000 -1.116 -7.884 -1.789 -99.200 -91.000 TYR 52 0.840 12.208 -13.061 2.822 -99.200 -91.000 PHE 60 1.000 21.139 -4.899 9.705 -99.200 -91.000 HIS 68 0.900 10.179 5.258 5.713 -99.200 -91.000 PHE 74 1.000 1.890 -4.852 2.826 -99.200 -91.000 HIS 91 0.900 11.620 -0.176 18.254 -99.200 -91.000 TYR 104 0.840 7.726 -8.285 13.740 -99.200 -91.000 TYR 111 0.840 -1.411 -9.168 6.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr2A3 MET 775 HA 0.00 0.05 0.11 -0.75 4.52 3.93 1sr2A3 MET 775 HB2 0.00 0.00 -0.09 -0.04 2.15 2.02 1sr2A3 MET 775 HB3 0.00 0.03 -0.00 -0.04 2.03 2.02 1sr2A3 MET 775 HG2 0.00 0.03 0.01 -0.04 2.63 2.63 1sr2A3 MET 775 HG3 0.00 0.03 0.03 -0.04 2.56 2.58 1sr2A3 MET 775 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 1sr2A3 GLN 776 H 0.00 0.11 0.03 -0.55 8.47 8.07 1sr2A3 GLN 776 HA 0.00 0.12 0.42 -0.75 4.36 4.15 1sr2A3 GLN 776 HB2 0.00 0.01 -0.01 -0.04 2.15 2.12 1sr2A3 GLN 776 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 1sr2A3 GLN 776 HG2 0.00 0.03 0.04 -0.04 2.40 2.42 1sr2A3 GLN 776 HG3 0.00 -0.03 0.13 -0.04 2.39 2.45 1sr2A3 GLN 776 HE21 0.00 0.01 0.02 -0.04 6.97 6.97 1sr2A3 GLN 776 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 1sr2A3 GLU 777 H 0.00 0.05 -0.00 -0.55 8.60 8.10 1sr2A3 GLU 777 HA 0.00 0.09 0.43 -0.75 4.29 4.06 1sr2A3 GLU 777 HB2 0.00 -0.06 0.12 -0.04 2.09 2.12 1sr2A3 GLU 777 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1sr2A3 GLU 777 HG2 0.00 -0.06 0.08 -0.04 2.34 2.33 1sr2A3 GLU 777 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 1sr2A3 ALA 778 H 0.00 0.07 -0.16 -0.55 8.40 7.77 1sr2A3 ALA 778 HA 0.00 0.12 0.49 -0.75 4.34 4.20 1sr2A3 ALA 778 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1sr2A3 VAL 779 H 0.00 0.51 -0.24 -0.55 8.24 7.96 1sr2A3 VAL 779 HA 0.00 0.15 0.46 -0.75 4.13 3.99 1sr2A3 VAL 779 HB 0.00 0.24 0.07 -0.04 2.12 2.39 1sr2A3 VAL 779 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1sr2A3 VAL 779 HG23 0.00 -0.09 0.10 -0.04 0.95 0.92 1sr2A3 LEU 780 H 0.00 0.09 0.15 -0.55 8.37 8.07 1sr2A3 LEU 780 HA 0.00 0.04 0.47 -0.75 4.35 4.11 1sr2A3 LEU 780 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 1sr2A3 LEU 780 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 1sr2A3 LEU 780 HG 0.00 -0.04 0.21 -0.04 1.64 1.77 1sr2A3 LEU 780 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1sr2A3 LEU 780 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 1sr2A3 GLN 781 H 0.00 0.11 0.19 -0.55 8.47 8.22 1sr2A3 GLN 781 HA 0.00 0.20 0.79 -0.75 4.36 4.60 1sr2A3 GLN 781 HB2 0.00 0.07 0.06 -0.04 2.15 2.24 1sr2A3 GLN 781 HB3 0.00 -0.16 -0.11 -0.04 2.02 1.71 1sr2A3 GLN 781 HG2 0.00 0.16 -0.09 -0.04 2.40 2.43 1sr2A3 GLN 781 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 1sr2A3 GLN 781 HE21 0.00 0.09 -0.06 -0.04 6.97 6.96 1sr2A3 GLN 781 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1sr2A3 LEU 782 H 0.00 0.05 0.15 -0.55 8.37 8.03 1sr2A3 LEU 782 HA 0.00 0.28 0.96 -0.75 4.35 4.84 1sr2A3 LEU 782 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 1sr2A3 LEU 782 HB3 0.00 0.09 -0.04 -0.04 1.64 1.66 1sr2A3 LEU 782 HG 0.00 -0.09 0.07 -0.04 1.64 1.58 1sr2A3 LEU 782 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1sr2A3 LEU 782 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 1sr2A3 ILE 783 H 0.00 0.07 0.12 -0.55 8.25 7.89 1sr2A3 ILE 783 HA 0.00 0.09 0.54 -0.75 4.18 4.06 1sr2A3 ILE 783 HB 0.00 0.07 0.15 -0.04 1.89 2.07 1sr2A3 ILE 783 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 1sr2A3 ILE 783 HG13 0.00 -0.16 0.06 -0.04 1.21 1.08 1sr2A3 ILE 783 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 1sr2A3 ILE 783 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 1sr2A3 GLU 784 H 0.00 0.27 -0.90 -0.55 8.60 7.43 1sr2A3 GLU 784 HA 0.00 0.16 0.57 -0.75 4.29 4.26 1sr2A3 GLU 784 HB2 0.00 0.06 -0.12 -0.04 2.09 1.99 1sr2A3 GLU 784 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1sr2A3 GLU 784 HG2 0.00 -0.23 -0.44 -0.04 2.34 1.63 1sr2A3 GLU 784 HG3 0.01 0.05 -0.10 -0.04 2.34 2.25 1sr2A3 VAL 785 H 0.01 -0.01 -0.08 -0.55 8.24 7.61 1sr2A3 VAL 785 HA 0.00 0.20 0.47 -0.75 4.13 4.06 1sr2A3 VAL 785 HB 0.01 0.02 -0.18 -0.04 2.12 1.92 1sr2A3 VAL 785 HG13 0.01 0.07 -0.03 -0.04 0.97 0.97 1sr2A3 VAL 785 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 1sr2A3 GLN 786 H 0.01 0.14 0.15 -0.55 8.47 8.22 1sr2A3 GLN 786 HA 0.01 0.13 0.37 -0.75 4.36 4.12 1sr2A3 GLN 786 HB2 0.00 -0.09 -0.14 -0.04 2.15 1.89 1sr2A3 GLN 786 HB3 0.00 -0.21 0.14 -0.04 2.02 1.91 1sr2A3 GLN 786 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.32 1sr2A3 GLN 786 HG3 0.00 0.02 0.02 -0.04 2.39 2.40 1sr2A3 GLN 786 HE21 0.01 -0.00 -0.13 -0.04 6.97 6.81 1sr2A3 GLN 786 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1sr2A3 LEU 787 H 0.01 0.19 0.21 -0.55 8.37 8.23 1sr2A3 LEU 787 HA 0.01 0.08 0.23 -0.75 4.35 3.92 1sr2A3 LEU 787 HB2 0.00 0.05 0.05 -0.04 1.64 1.71 1sr2A3 LEU 787 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 1sr2A3 LEU 787 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 1sr2A3 LEU 787 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1sr2A3 LEU 787 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1sr2A3 ALA 788 H 0.01 0.45 -0.47 -0.55 8.40 7.84 1sr2A3 ALA 788 HA 0.01 0.15 0.73 -0.75 4.34 4.47 1sr2A3 ALA 788 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1sr2A3 GLN 789 H 0.01 0.30 -0.51 -0.55 8.47 7.72 1sr2A3 GLN 789 HA 0.01 0.22 0.75 -0.75 4.36 4.59 1sr2A3 GLN 789 HB2 0.01 -0.15 -0.17 -0.04 2.15 1.79 1sr2A3 GLN 789 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1sr2A3 GLN 789 HG2 0.01 0.12 0.05 -0.04 2.40 2.54 1sr2A3 GLN 789 HG3 0.01 -0.03 -0.17 -0.04 2.39 2.16 1sr2A3 GLN 789 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1sr2A3 GLN 789 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1sr2A3 GLU 790 H 0.01 0.28 -0.16 -0.55 8.60 8.18 1sr2A3 GLU 790 HA 0.01 0.16 0.51 -0.75 4.29 4.21 1sr2A3 GLU 790 HB2 0.01 0.01 -0.17 -0.04 2.09 1.89 1sr2A3 GLU 790 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1sr2A3 GLU 790 HG2 0.01 0.27 0.12 -0.04 2.34 2.70 1sr2A3 GLU 790 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1sr2A3 GLU 791 H 0.01 0.08 0.10 -0.55 8.60 8.24 1sr2A3 GLU 791 HA 0.01 0.01 0.30 -0.75 4.29 3.85 1sr2A3 GLU 791 HB2 0.01 0.05 -0.35 -0.04 2.09 1.75 1sr2A3 GLU 791 HB3 0.01 -0.10 0.25 -0.04 1.99 2.11 1sr2A3 GLU 791 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1sr2A3 GLU 791 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1sr2A3 VAL 792 H 0.01 0.08 0.15 -0.55 8.24 7.92 1sr2A3 VAL 792 HA 0.01 -0.02 0.31 -0.75 4.13 3.67 1sr2A3 VAL 792 HB 0.01 -0.02 0.20 -0.04 2.12 2.26 1sr2A3 VAL 792 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1sr2A3 VAL 792 HG23 0.01 0.12 -0.18 -0.04 0.95 0.86 1sr2A3 THR 793 H 0.01 -0.02 -0.31 -0.55 8.28 7.41 1sr2A3 THR 793 HA 0.01 0.21 0.42 -0.75 4.39 4.28 1sr2A3 THR 793 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1sr2A3 THR 793 HG23 0.01 0.03 -0.05 -0.04 1.22 1.18 1sr2A3 GLU 794 H 0.01 0.66 -0.07 -0.55 8.60 8.66 1sr2A3 GLU 794 HA 0.01 0.13 0.87 -0.75 4.29 4.54 1sr2A3 GLU 794 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 1sr2A3 GLU 794 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1sr2A3 GLU 794 HG2 0.01 -0.15 -0.43 -0.04 2.34 1.73 1sr2A3 GLU 794 HG3 0.00 0.01 -0.10 -0.04 2.34 2.21 1sr2A3 SER 795 H 0.00 0.15 0.05 -0.55 8.46 8.12 1sr2A3 SER 795 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1sr2A3 SER 795 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 1sr2A3 SER 795 HB3 0.02 0.11 0.02 -0.04 3.93 4.04 1sr2A3 PRO 796 HA -0.00 -0.04 0.54 -0.51 4.44 4.43 1sr2A3 PRO 796 HB2 -0.00 0.09 -0.05 -0.04 2.28 2.27 1sr2A3 PRO 796 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1sr2A3 PRO 796 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 1sr2A3 PRO 796 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1sr2A3 PRO 796 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 1sr2A3 PRO 796 HD3 0.00 0.10 0.07 -0.04 3.65 3.78 1sr2A3 LEU 797 H -0.01 0.07 0.24 -0.55 8.37 8.13 1sr2A3 LEU 797 HA -0.00 0.21 0.63 -0.75 4.35 4.43 1sr2A3 LEU 797 HB2 -0.01 -0.14 0.06 -0.04 1.64 1.50 1sr2A3 LEU 797 HB3 -0.02 0.04 0.16 -0.04 1.64 1.78 1sr2A3 LEU 797 HG -0.01 -0.04 0.24 -0.04 1.64 1.79 1sr2A3 LEU 797 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.94 1sr2A3 LEU 797 HD23 -0.01 0.09 0.13 -0.04 0.89 1.06 1sr2A3 GLY 798 H -0.01 0.20 0.18 -0.55 8.43 8.25 1sr2A3 GLY 798 HA2 -0.01 0.17 0.44 -0.51 4.01 4.10 1sr2A3 GLY 798 HA3 -0.02 0.03 0.34 -0.51 4.01 3.86 1sr2A3 GLY 799 H -0.02 -0.02 -0.48 -0.55 8.43 7.37 1sr2A3 GLY 799 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 1sr2A3 GLY 799 HA3 -0.02 0.23 0.61 -0.51 4.01 4.32 1sr2A3 ASP 800 H -0.04 0.04 -0.28 -0.55 8.40 7.57 1sr2A3 ASP 800 HA -0.07 0.18 0.76 -0.75 4.63 4.75 1sr2A3 ASP 800 HB2 -0.05 0.20 -0.23 -0.04 2.71 2.59 1sr2A3 ASP 800 HB3 -0.07 -0.07 0.10 -0.04 2.70 2.62 1sr2A3 GLU 801 H -0.10 0.28 0.08 -0.55 8.60 8.32 1sr2A3 GLU 801 HA -0.11 0.11 0.39 -0.75 4.29 3.93 1sr2A3 GLU 801 HB2 -0.24 0.06 0.09 -0.04 2.09 1.96 1sr2A3 GLU 801 HB3 -0.24 0.06 0.05 -0.04 1.99 1.82 1sr2A3 GLU 801 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.27 1sr2A3 GLU 801 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 1sr2A3 ASN 802 H -0.16 0.09 -0.12 -0.55 8.53 7.80 1sr2A3 ASN 802 HA -0.19 0.17 0.48 -0.75 4.76 4.45 1sr2A3 ASN 802 HB2 -0.19 0.21 0.14 -0.04 2.88 3.00 1sr2A3 ASN 802 HB3 -0.17 -0.07 0.13 -0.04 2.79 2.63 1sr2A3 ASN 802 HD21 -0.18 -0.13 -0.01 -0.04 7.03 6.67 1sr2A3 ASN 802 HD22 -0.26 0.04 -0.09 -0.04 7.74 7.39 1sr2A3 ALA 803 H -0.15 0.04 -0.23 -0.55 8.40 7.51 1sr2A3 ALA 803 HA -0.16 0.09 0.44 -0.75 4.34 3.95 1sr2A3 ALA 803 HB3 -0.08 0.03 0.07 -0.04 1.41 1.40 1sr2A3 GLN 804 H -0.07 0.58 -0.12 -0.55 8.47 8.31 1sr2A3 GLN 804 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1sr2A3 GLN 804 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 1sr2A3 GLN 804 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 1sr2A3 GLN 804 HG2 0.02 0.16 0.01 -0.04 2.40 2.55 1sr2A3 GLN 804 HG3 0.01 -0.04 0.10 -0.04 2.39 2.42 1sr2A3 GLN 804 HE21 -0.01 0.41 0.09 -0.04 6.97 7.42 1sr2A3 GLN 804 HE22 -0.02 -0.00 0.10 -0.04 7.69 7.73 1sr2A3 LEU 805 H -0.05 0.69 -0.06 -0.55 8.37 8.41 1sr2A3 LEU 805 HA 0.13 -0.02 0.30 -0.75 4.35 4.00 1sr2A3 LEU 805 HB2 -0.03 0.17 0.25 -0.04 1.64 1.99 1sr2A3 LEU 805 HB3 0.47 -0.04 -0.03 -0.04 1.64 2.00 1sr2A3 LEU 805 HG -0.33 -0.04 -0.03 -0.04 1.64 1.19 1sr2A3 LEU 805 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.78 1sr2A3 LEU 805 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.11 1sr2A3 HIS 806 H 0.08 0.54 -0.24 -0.55 8.41 8.25 1sr2A3 HIS 806 HA -0.11 -0.03 0.37 -0.75 4.63 4.11 1sr2A3 HIS 806 HB2 -0.14 0.09 0.25 -0.04 3.26 3.42 1sr2A3 HIS 806 HB3 -0.12 -0.01 0.03 -0.04 3.20 3.06 1sr2A3 HIS 806 HD2 -0.93 -0.05 0.03 -0.04 6.97 5.97 1sr2A3 HIS 806 HE1 -0.21 -0.01 -0.00 -0.04 7.75 7.49 1sr2A3 ALA 807 H 0.07 0.70 0.07 -0.55 8.40 8.69 1sr2A3 ALA 807 HA 0.02 0.02 0.27 -0.75 4.34 3.90 1sr2A3 ALA 807 HB3 0.02 0.00 0.12 -0.04 1.41 1.50 1sr2A3 SER 808 H 0.07 0.48 -0.17 -0.55 8.46 8.29 1sr2A3 SER 808 HA 0.02 0.11 0.53 -0.75 4.49 4.39 1sr2A3 SER 808 HB2 0.15 -0.01 0.12 -0.04 3.95 4.16 1sr2A3 SER 808 HB3 0.12 0.01 0.13 -0.04 3.93 4.15 1sr2A3 GLY 809 H 0.05 0.38 -0.41 -0.55 8.43 7.90 1sr2A3 GLY 809 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 1sr2A3 GLY 809 HA3 -0.05 0.15 0.68 -0.51 4.01 4.28 1sr2A3 TYR 810 H 0.15 0.21 -0.23 -0.55 8.29 7.87 1sr2A3 TYR 810 HA 0.08 0.09 0.52 -0.75 4.56 4.50 1sr2A3 TYR 810 HB2 0.07 0.09 0.07 -0.04 3.06 3.25 1sr2A3 TYR 810 HB3 0.11 -0.07 0.05 -0.04 2.98 3.02 1sr2A3 TYR 810 HD2 0.06 -0.07 0.03 -0.04 7.15 7.13 1sr2A3 TYR 810 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 1sr2A3 TYR 811 H 0.27 0.39 -0.23 -0.55 8.29 8.16 1sr2A3 TYR 811 HA 0.20 0.02 0.39 -0.75 4.56 4.42 1sr2A3 TYR 811 HB2 0.03 0.14 -0.24 -0.04 3.06 2.95 1sr2A3 TYR 811 HB3 -0.01 0.03 -0.07 -0.04 2.98 2.89 1sr2A3 TYR 811 HD2 -0.00 -0.04 -0.08 -0.04 7.15 6.99 1sr2A3 TYR 811 HE2 0.06 0.07 0.00 -0.04 6.85 6.95 1sr2A3 ALA 812 H 0.16 0.30 -0.36 -0.55 8.40 7.96 1sr2A3 ALA 812 HA 0.05 0.08 0.36 -0.75 4.34 4.07 1sr2A3 ALA 812 HB3 0.05 0.05 0.06 -0.04 1.41 1.54 1sr2A3 LEU 813 H 0.17 0.20 -0.23 -0.55 8.37 7.97 1sr2A3 LEU 813 HA 0.08 0.03 0.49 -0.75 4.35 4.19 1sr2A3 LEU 813 HB2 0.27 0.02 0.14 -0.04 1.64 2.02 1sr2A3 LEU 813 HB3 0.28 0.14 0.11 -0.04 1.64 2.13 1sr2A3 LEU 813 HG 0.19 0.05 0.03 -0.04 1.64 1.87 1sr2A3 LEU 813 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.88 1sr2A3 LEU 813 HD23 0.06 -0.04 0.11 -0.04 0.89 0.97 1sr2A3 PHE 814 H 0.24 0.61 -0.14 -0.55 8.34 8.50 1sr2A3 PHE 814 HA 0.05 -0.03 0.37 -0.75 4.62 4.26 1sr2A3 PHE 814 HB2 0.07 0.01 0.07 -0.04 3.15 3.26 1sr2A3 PHE 814 HB3 -0.19 0.14 0.18 -0.04 3.06 3.16 1sr2A3 PHE 814 HD2 -0.18 0.02 -0.06 -0.04 7.28 7.02 1sr2A3 PHE 814 HE2 0.12 0.02 -0.14 -0.04 7.38 7.34 1sr2A3 PHE 814 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1sr2A3 VAL 815 H -0.08 0.58 -0.24 -0.55 8.24 7.95 1sr2A3 VAL 815 HA -0.32 0.09 0.65 -0.75 4.13 3.80 1sr2A3 VAL 815 HB -0.13 -0.04 0.15 -0.04 2.12 2.07 1sr2A3 VAL 815 HG13 -0.35 -0.02 -0.05 -0.04 0.97 0.51 1sr2A3 VAL 815 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.82 1sr2A3 ASP 816 H -0.07 0.19 -0.65 -0.55 8.40 7.33 1sr2A3 ASP 816 HA -0.04 0.15 0.79 -0.75 4.63 4.78 1sr2A3 ASP 816 HB2 -0.00 0.24 0.12 -0.04 2.71 3.02 1sr2A3 ASP 816 HB3 -0.00 -0.09 0.29 -0.04 2.70 2.85 1sr2A3 THR 817 H -0.04 0.38 0.19 -0.55 8.28 8.26 1sr2A3 THR 817 HA -0.05 0.15 0.54 -0.75 4.39 4.27 1sr2A3 THR 817 HB -0.02 0.02 0.08 -0.04 4.32 4.36 1sr2A3 THR 817 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1sr2A3 VAL 818 H -0.14 0.26 -0.01 -0.55 8.24 7.80 1sr2A3 VAL 818 HA -0.22 -0.02 0.19 -0.75 4.13 3.33 1sr2A3 VAL 818 HB -0.40 0.49 0.25 -0.04 2.12 2.42 1sr2A3 VAL 818 HG13 -0.28 -0.04 -0.06 -0.04 0.97 0.55 1sr2A3 VAL 818 HG23 -0.08 -0.02 0.07 -0.04 0.95 0.88 1sr2A3 PRO 819 HA -0.09 0.04 0.35 -0.51 4.44 4.24 1sr2A3 PRO 819 HB2 -0.06 0.04 -0.08 -0.04 2.28 2.14 1sr2A3 PRO 819 HB3 -0.11 0.04 0.06 -0.04 2.02 1.97 1sr2A3 PRO 819 HG2 -0.10 0.13 -0.19 -0.04 2.03 1.82 1sr2A3 PRO 819 HG3 -0.16 0.12 -0.02 -0.04 2.03 1.93 1sr2A3 PRO 819 HD2 -0.19 -0.07 -0.44 -0.04 3.68 2.93 1sr2A3 PRO 819 HD3 -0.36 0.32 0.16 -0.04 3.65 3.72 1sr2A3 ASP 820 H -0.08 0.29 -0.43 -0.55 8.40 7.64 1sr2A3 ASP 820 HA -0.02 0.06 0.50 -0.75 4.63 4.41 1sr2A3 ASP 820 HB2 -0.04 0.10 0.08 -0.04 2.71 2.81 1sr2A3 ASP 820 HB3 -0.04 0.09 0.05 -0.04 2.70 2.76 1sr2A3 ASP 821 H -0.09 0.65 -0.07 -0.55 8.40 8.35 1sr2A3 ASP 821 HA -0.06 0.01 0.52 -0.75 4.63 4.35 1sr2A3 ASP 821 HB2 -0.13 0.16 0.12 -0.04 2.71 2.82 1sr2A3 ASP 821 HB3 -0.13 -0.05 -0.06 -0.04 2.70 2.43 1sr2A3 VAL 822 H -0.10 0.67 -0.12 -0.55 8.24 8.15 1sr2A3 VAL 822 HA -0.17 0.00 0.52 -0.75 4.13 3.73 1sr2A3 VAL 822 HB -0.03 0.17 0.14 -0.04 2.12 2.35 1sr2A3 VAL 822 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.69 1sr2A3 VAL 822 HG23 -0.09 0.06 -0.04 -0.04 0.95 0.85 1sr2A3 LYS 823 H -0.00 0.55 -0.15 -0.55 8.42 8.27 1sr2A3 LYS 823 HA 0.23 0.01 0.45 -0.75 4.32 4.25 1sr2A3 LYS 823 HB2 0.02 0.08 0.27 -0.04 1.87 2.20 1sr2A3 LYS 823 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1sr2A3 LYS 823 HG2 0.07 -0.05 0.06 -0.04 1.46 1.50 1sr2A3 LYS 823 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 1sr2A3 LYS 823 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1sr2A3 LYS 823 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1sr2A3 LYS 823 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1sr2A3 LYS 823 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sr2A3 ARG 824 H -0.02 0.52 -0.35 -0.55 8.46 8.05 1sr2A3 ARG 824 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1sr2A3 ARG 824 HB2 -0.03 0.21 0.21 -0.04 1.90 2.26 1sr2A3 ARG 824 HB3 -0.04 0.05 0.10 -0.04 1.80 1.88 1sr2A3 ARG 824 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 1sr2A3 ARG 824 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.52 1sr2A3 ARG 824 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 1sr2A3 ARG 824 HD3 -0.01 0.01 0.04 -0.04 3.22 3.23 1sr2A3 LEU 825 H -0.07 0.78 -0.04 -0.55 8.37 8.49 1sr2A3 LEU 825 HA -0.06 -0.05 0.39 -0.75 4.35 3.88 1sr2A3 LEU 825 HB2 -0.20 0.15 0.26 -0.04 1.64 1.80 1sr2A3 LEU 825 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.30 1sr2A3 LEU 825 HG -0.08 0.03 -0.04 -0.04 1.64 1.51 1sr2A3 LEU 825 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1sr2A3 LEU 825 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 1sr2A3 TYR 826 H -0.08 0.64 -0.29 -0.55 8.29 8.01 1sr2A3 TYR 826 HA -0.01 -0.01 0.39 -0.75 4.56 4.17 1sr2A3 TYR 826 HB2 -0.01 0.18 0.18 -0.04 3.06 3.37 1sr2A3 TYR 826 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.88 1sr2A3 TYR 826 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.03 1sr2A3 TYR 826 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1sr2A3 THR 827 H 0.08 0.48 -0.22 -0.55 8.28 8.08 1sr2A3 THR 827 HA 0.03 0.03 0.39 -0.75 4.39 4.08 1sr2A3 THR 827 HB 0.01 0.06 0.22 -0.04 4.32 4.56 1sr2A3 THR 827 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1sr2A3 GLU 828 H -0.01 0.89 0.01 -0.55 8.60 8.94 1sr2A3 GLU 828 HA -0.06 0.03 0.41 -0.75 4.29 3.92 1sr2A3 GLU 828 HB2 -0.06 0.05 -0.08 -0.04 2.09 1.97 1sr2A3 GLU 828 HB3 -0.07 -0.09 0.01 -0.04 1.99 1.80 1sr2A3 GLU 828 HG2 -0.03 0.49 -0.00 -0.04 2.34 2.76 1sr2A3 GLU 828 HG3 -0.03 -0.02 -0.25 -0.04 2.34 2.00 1sr2A3 ALA 829 H -0.03 0.51 -0.39 -0.55 8.40 7.94 1sr2A3 ALA 829 HA -0.18 -0.04 0.49 -0.75 4.34 3.85 1sr2A3 ALA 829 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1sr2A3 ALA 830 H -0.01 0.46 -0.20 -0.55 8.40 8.11 1sr2A3 ALA 830 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1sr2A3 ALA 830 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1sr2A3 THR 831 H -0.07 0.24 -0.40 -0.55 8.28 7.50 1sr2A3 THR 831 HA -0.05 0.15 0.66 -0.75 4.39 4.40 1sr2A3 THR 831 HB -0.07 -0.07 0.01 -0.04 4.32 4.15 1sr2A3 THR 831 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 1sr2A3 SER 832 H -0.19 0.24 -0.52 -0.55 8.46 7.44 1sr2A3 SER 832 HA -0.70 0.03 0.33 -0.75 4.49 3.39 1sr2A3 SER 832 HB2 -0.10 0.02 0.30 -0.04 3.95 4.13 1sr2A3 SER 832 HB3 -0.18 -0.06 0.17 -0.04 3.93 3.82 1sr2A3 ASP 833 H -0.26 0.57 -0.12 -0.55 8.40 8.04 1sr2A3 ASP 833 HA -0.10 0.19 0.75 -0.75 4.63 4.70 1sr2A3 ASP 833 HB2 -0.09 0.12 0.06 -0.04 2.71 2.77 1sr2A3 ASP 833 HB3 -0.08 -0.11 0.26 -0.04 2.70 2.72 1sr2A3 PHE 834 H -0.16 0.61 -0.07 -0.55 8.34 8.17 1sr2A3 PHE 834 HA -0.00 0.03 0.25 -0.75 4.62 4.14 1sr2A3 PHE 834 HB2 -0.00 0.04 0.06 -0.04 3.15 3.21 1sr2A3 PHE 834 HB3 -0.00 0.04 0.04 -0.04 3.06 3.10 1sr2A3 PHE 834 HD2 -0.00 -0.03 0.06 -0.04 7.28 7.27 1sr2A3 PHE 834 HE2 0.00 -0.00 0.04 -0.04 7.38 7.38 1sr2A3 PHE 834 HZ 0.00 0.00 0.05 -0.04 7.32 7.33 1sr2A3 ALA 835 H 0.08 0.13 -0.35 -0.55 8.40 7.71 1sr2A3 ALA 835 HA 0.05 0.15 0.56 -0.75 4.34 4.34 1sr2A3 ALA 835 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1sr2A3 ALA 836 H -0.00 0.24 -0.16 -0.55 8.40 7.93 1sr2A3 ALA 836 HA -0.01 0.10 0.47 -0.75 4.34 4.14 1sr2A3 ALA 836 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1sr2A3 LEU 837 H -0.02 0.62 -0.04 -0.55 8.37 8.38 1sr2A3 LEU 837 HA -0.01 0.04 0.43 -0.75 4.35 4.06 1sr2A3 LEU 837 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 1sr2A3 LEU 837 HB3 0.09 0.04 -0.12 -0.04 1.64 1.61 1sr2A3 LEU 837 HG -0.07 -0.04 -0.19 -0.04 1.64 1.30 1sr2A3 LEU 837 HD13 -0.29 0.01 -0.44 -0.04 0.93 0.16 1sr2A3 LEU 837 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1sr2A3 ALA 838 H 0.06 0.55 -0.31 -0.55 8.40 8.15 1sr2A3 ALA 838 HA 0.07 0.01 0.44 -0.75 4.34 4.11 1sr2A3 ALA 838 HB3 0.05 0.08 0.11 -0.04 1.41 1.61 1sr2A3 GLN 839 H 0.02 0.38 -0.30 -0.55 8.47 8.02 1sr2A3 GLN 839 HA 0.00 0.03 0.41 -0.75 4.36 4.05 1sr2A3 GLN 839 HB2 -0.00 0.09 0.24 -0.04 2.15 2.43 1sr2A3 GLN 839 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.94 1sr2A3 GLN 839 HG2 -0.02 0.15 0.08 -0.04 2.40 2.57 1sr2A3 GLN 839 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1sr2A3 GLN 839 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.90 1sr2A3 GLN 839 HE22 -0.06 -0.01 -0.00 -0.04 7.69 7.58 1sr2A3 THR 840 H 0.00 0.55 -0.21 -0.55 8.28 8.07 1sr2A3 THR 840 HA -0.02 0.04 0.43 -0.75 4.39 4.09 1sr2A3 THR 840 HB -0.05 0.00 -0.03 -0.04 4.32 4.20 1sr2A3 THR 840 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1sr2A3 ALA 841 H 0.01 0.69 -0.07 -0.55 8.40 8.49 1sr2A3 ALA 841 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 1sr2A3 ALA 841 HB3 0.04 0.07 0.08 -0.04 1.41 1.56 1sr2A3 HIS 842 H 0.12 0.77 -0.15 -0.55 8.41 8.61 1sr2A3 HIS 842 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 1sr2A3 HIS 842 HB2 -0.00 0.26 0.16 -0.04 3.26 3.64 1sr2A3 HIS 842 HB3 -0.01 0.06 0.05 -0.04 3.20 3.25 1sr2A3 HIS 842 HD2 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1sr2A3 HIS 842 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.70 1sr2A3 ARG 843 H 0.06 0.47 -0.28 -0.55 8.46 8.16 1sr2A3 ARG 843 HA 0.02 0.00 0.41 -0.75 4.34 4.02 1sr2A3 ARG 843 HB2 -0.01 0.19 0.26 -0.04 1.90 2.30 1sr2A3 ARG 843 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 1sr2A3 ARG 843 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1sr2A3 ARG 843 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1sr2A3 ARG 843 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 1sr2A3 ARG 843 HD3 0.06 -0.07 -0.04 -0.04 3.22 3.14 1sr2A3 LEU 844 H -0.07 0.64 -0.19 -0.55 8.37 8.20 1sr2A3 LEU 844 HA -0.28 -0.03 0.40 -0.75 4.35 3.69 1sr2A3 LEU 844 HB2 -0.12 0.18 0.19 -0.04 1.64 1.85 1sr2A3 LEU 844 HB3 -0.20 -0.04 -0.04 -0.04 1.64 1.31 1sr2A3 LEU 844 HG -0.39 -0.06 0.00 -0.04 1.64 1.15 1sr2A3 LEU 844 HD13 -0.15 0.03 -0.18 -0.04 0.93 0.59 1sr2A3 LEU 844 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.39 1sr2A3 LYS 845 H -0.08 0.64 -0.11 -0.55 8.42 8.32 1sr2A3 LYS 845 HA 0.03 -0.05 0.51 -0.75 4.32 4.06 1sr2A3 LYS 845 HB2 -0.18 0.14 0.11 -0.04 1.87 1.90 1sr2A3 LYS 845 HB3 -0.07 -0.06 0.04 -0.04 1.79 1.66 1sr2A3 LYS 845 HG2 -0.03 -0.12 -0.15 -0.04 1.46 1.11 1sr2A3 LYS 845 HG3 -0.07 0.51 0.15 -0.04 1.46 2.01 1sr2A3 LYS 845 HD2 -0.08 0.01 -0.19 -0.04 1.69 1.39 1sr2A3 LYS 845 HD3 -0.43 -0.01 0.05 -0.04 1.68 1.24 1sr2A3 LYS 845 HE2 -0.22 0.01 -0.02 -0.04 2.99 2.71 1sr2A3 LYS 845 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1sr2A3 GLY 846 H -0.07 0.55 -0.20 -0.55 8.43 8.16 1sr2A3 GLY 846 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1sr2A3 GLY 846 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 1sr2A3 VAL 847 H -0.05 0.63 -0.06 -0.55 8.24 8.20 1sr2A3 VAL 847 HA -0.01 0.08 0.49 -0.75 4.13 3.93 1sr2A3 VAL 847 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1sr2A3 VAL 847 HG13 -0.03 0.02 0.00 -0.04 0.97 0.92 1sr2A3 VAL 847 HG23 -0.22 0.05 0.06 -0.04 0.95 0.80 1sr2A3 PHE 848 H 0.04 0.70 -0.09 -0.55 8.34 8.44 1sr2A3 PHE 848 HA 0.05 0.03 0.52 -0.75 4.62 4.47 1sr2A3 PHE 848 HB2 0.01 0.31 0.18 -0.04 3.15 3.61 1sr2A3 PHE 848 HB3 0.04 -0.04 0.03 -0.04 3.06 3.04 1sr2A3 PHE 848 HD2 0.09 0.01 -0.27 -0.04 7.28 7.07 1sr2A3 PHE 848 HE2 0.24 0.02 -0.03 -0.04 7.38 7.58 1sr2A3 PHE 848 HZ 0.21 0.04 -0.02 -0.04 7.32 7.51 1sr2A3 ALA 849 H 0.11 0.78 -0.09 -0.55 8.40 8.65 1sr2A3 ALA 849 HA 0.03 -0.07 0.40 -0.75 4.34 3.94 1sr2A3 ALA 849 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1sr2A3 MET 850 H 0.00 0.23 -0.58 -0.55 8.47 7.58 1sr2A3 MET 850 HA -0.08 0.05 0.46 -0.75 4.52 4.20 1sr2A3 MET 850 HB2 -0.04 0.13 0.19 -0.04 2.15 2.38 1sr2A3 MET 850 HB3 -0.10 0.22 0.25 -0.04 2.03 2.36 1sr2A3 MET 850 HG2 -0.26 -0.06 -0.05 -0.04 2.63 2.23 1sr2A3 MET 850 HG3 -0.29 0.01 -0.00 -0.04 2.56 2.23 1sr2A3 MET 850 HE3 0.11 -0.02 -0.01 -0.04 2.10 2.15 1sr2A3 LEU 851 H -0.08 0.42 -0.14 -0.55 8.37 8.02 1sr2A3 LEU 851 HA -0.40 0.14 0.64 -0.75 4.35 3.97 1sr2A3 LEU 851 HB2 -0.02 -0.07 -0.05 -0.04 1.64 1.45 1sr2A3 LEU 851 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 1sr2A3 LEU 851 HG -0.01 0.39 0.21 -0.04 1.64 2.19 1sr2A3 LEU 851 HD13 0.42 -0.05 -0.03 -0.04 0.93 1.22 1sr2A3 LEU 851 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1sr2A3 ASN 852 H -0.04 0.12 -0.69 -0.55 8.53 7.37 1sr2A3 ASN 852 HA -0.01 0.06 0.27 -0.75 4.76 4.32 1sr2A3 ASN 852 HB2 -0.02 0.11 -0.47 -0.04 2.88 2.46 1sr2A3 ASN 852 HB3 -0.01 -0.15 0.29 -0.04 2.79 2.88 1sr2A3 ASN 852 HD21 -0.00 0.08 -0.14 -0.04 7.03 6.92 1sr2A3 ASN 852 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.60 1sr2A3 LEU 853 H 0.00 0.89 -0.00 -0.55 8.37 8.72 1sr2A3 LEU 853 HA -0.06 0.09 0.65 -0.75 4.35 4.28 1sr2A3 LEU 853 HB2 -0.15 0.07 0.20 -0.04 1.64 1.72 1sr2A3 LEU 853 HB3 -0.37 -0.17 0.13 -0.04 1.64 1.19 1sr2A3 LEU 853 HG -0.09 0.08 -0.04 -0.04 1.64 1.55 1sr2A3 LEU 853 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.49 1sr2A3 LEU 853 HD23 -0.14 0.02 -0.08 -0.04 0.89 0.65 1sr2A3 VAL 854 H -0.02 0.46 -0.05 -0.55 8.24 8.08 1sr2A3 VAL 854 HA -0.01 0.06 0.17 -0.75 4.13 3.59 1sr2A3 VAL 854 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1sr2A3 VAL 854 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1sr2A3 VAL 854 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 1sr2A3 PRO 855 HA -0.12 0.09 0.32 -0.51 4.44 4.22 1sr2A3 PRO 855 HB2 -0.35 0.03 -0.01 -0.04 2.28 1.91 1sr2A3 PRO 855 HB3 -0.16 0.08 0.05 -0.04 2.02 1.95 1sr2A3 PRO 855 HG2 0.06 0.06 0.04 -0.04 2.03 2.15 1sr2A3 PRO 855 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1sr2A3 PRO 855 HD2 0.01 0.04 -0.07 -0.04 3.68 3.62 1sr2A3 PRO 855 HD3 -0.02 0.13 0.15 -0.04 3.65 3.88 1sr2A3 GLY 856 H -0.27 0.14 -0.32 -0.55 8.43 7.44 1sr2A3 GLY 856 HA2 -0.38 0.08 0.43 -0.51 4.01 3.62 1sr2A3 GLY 856 HA3 -0.45 0.07 0.27 -0.51 4.01 3.40 1sr2A3 LYS 857 H -0.02 0.69 -0.06 -0.55 8.42 8.48 1sr2A3 LYS 857 HA 0.22 0.03 0.40 -0.75 4.32 4.21 1sr2A3 LYS 857 HB2 0.17 -0.06 0.00 -0.04 1.87 1.93 1sr2A3 LYS 857 HB3 0.04 0.12 0.02 -0.04 1.79 1.93 1sr2A3 LYS 857 HG2 0.03 -0.11 -0.15 -0.04 1.46 1.19 1sr2A3 LYS 857 HG3 0.04 0.11 0.03 -0.04 1.46 1.60 1sr2A3 LYS 857 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 1sr2A3 LYS 857 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.44 1sr2A3 LYS 857 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1sr2A3 LYS 857 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1sr2A3 GLN 858 H -0.02 0.78 -0.10 -0.55 8.47 8.58 1sr2A3 GLN 858 HA 0.01 -0.00 0.41 -0.75 4.36 4.02 1sr2A3 GLN 858 HB2 -0.06 0.13 0.14 -0.04 2.15 2.32 1sr2A3 GLN 858 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.87 1sr2A3 GLN 858 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1sr2A3 GLN 858 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.25 1sr2A3 GLN 858 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1sr2A3 GLN 858 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1sr2A3 LEU 859 H -0.07 0.48 -0.30 -0.55 8.37 7.94 1sr2A3 LEU 859 HA -0.06 0.00 0.46 -0.75 4.35 4.00 1sr2A3 LEU 859 HB2 -0.08 0.25 0.23 -0.04 1.64 1.99 1sr2A3 LEU 859 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 1sr2A3 LEU 859 HG -0.26 0.05 0.06 -0.04 1.64 1.45 1sr2A3 LEU 859 HD13 -0.32 -0.02 -0.11 -0.04 0.93 0.44 1sr2A3 LEU 859 HD23 -0.67 -0.02 0.02 -0.04 0.89 0.19 1sr2A3 CYS 860 H 0.07 0.46 -0.24 -0.55 8.50 8.23 1sr2A3 CYS 860 HA 0.07 -0.00 0.38 -0.75 4.58 4.27 1sr2A3 CYS 860 HB2 0.04 0.13 0.12 -0.04 2.97 3.22 1sr2A3 CYS 860 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1sr2A3 GLU 861 H 0.04 0.55 -0.16 -0.55 8.60 8.48 1sr2A3 GLU 861 HA 0.02 0.04 0.51 -0.75 4.29 4.11 1sr2A3 GLU 861 HB2 0.04 0.09 0.16 -0.04 2.09 2.34 1sr2A3 GLU 861 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1sr2A3 GLU 861 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.26 1sr2A3 GLU 861 HG3 0.02 0.14 -0.03 -0.04 2.34 2.43 1sr2A3 THR 862 H 0.10 0.66 -0.03 -0.55 8.28 8.45 1sr2A3 THR 862 HA 0.10 0.01 0.45 -0.75 4.39 4.20 1sr2A3 THR 862 HB 0.44 0.09 0.06 -0.04 4.32 4.88 1sr2A3 THR 862 HG23 0.07 -0.03 0.04 -0.04 1.22 1.26 1sr2A3 LEU 863 H 0.15 0.52 -0.35 -0.55 8.37 8.14 1sr2A3 LEU 863 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1sr2A3 LEU 863 HB2 0.12 0.14 0.22 -0.04 1.64 2.08 1sr2A3 LEU 863 HB3 0.06 -0.01 -0.05 -0.04 1.64 1.61 1sr2A3 LEU 863 HG 0.20 -0.01 0.02 -0.04 1.64 1.81 1sr2A3 LEU 863 HD13 0.10 -0.01 -0.16 -0.04 0.93 0.81 1sr2A3 LEU 863 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1sr2A3 GLU 864 H 0.07 0.55 -0.23 -0.55 8.60 8.44 1sr2A3 GLU 864 HA 0.07 -0.01 0.43 -0.75 4.29 4.01 1sr2A3 GLU 864 HB2 0.06 0.25 0.26 -0.04 2.09 2.62 1sr2A3 GLU 864 HB3 0.07 -0.04 -0.00 -0.04 1.99 1.97 1sr2A3 GLU 864 HG2 0.09 -0.08 0.06 -0.04 2.34 2.38 1sr2A3 GLU 864 HG3 0.05 0.11 -0.01 -0.04 2.34 2.45 1sr2A3 HIS 865 H 0.13 0.48 -0.19 -0.55 8.41 8.28 1sr2A3 HIS 865 HA -0.01 0.04 0.49 -0.75 4.63 4.40 1sr2A3 HIS 865 HB2 -0.00 0.02 0.11 -0.04 3.26 3.35 1sr2A3 HIS 865 HB3 -0.02 0.15 0.17 -0.04 3.20 3.46 1sr2A3 HIS 865 HD2 -0.04 -0.09 -0.15 -0.04 6.97 6.65 1sr2A3 HIS 865 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 1sr2A3 LEU 866 H 0.02 0.72 -0.09 -0.55 8.37 8.47 1sr2A3 LEU 866 HA -0.07 -0.01 0.37 -0.75 4.35 3.89 1sr2A3 LEU 866 HB2 -0.12 0.11 0.15 -0.04 1.64 1.74 1sr2A3 LEU 866 HB3 -0.14 -0.07 0.01 -0.04 1.64 1.39 1sr2A3 LEU 866 HG -0.28 0.26 0.03 -0.04 1.64 1.61 1sr2A3 LEU 866 HD13 -0.85 -0.05 -0.18 -0.04 0.93 -0.19 1sr2A3 LEU 866 HD23 -0.24 -0.03 0.01 -0.04 0.89 0.58 1sr2A3 ILE 867 H 0.03 0.61 -0.35 -0.55 8.25 7.98 1sr2A3 ILE 867 HA 0.01 -0.01 0.50 -0.75 4.18 3.93 1sr2A3 ILE 867 HB 0.06 0.14 0.17 -0.04 1.89 2.22 1sr2A3 ILE 867 HG12 0.21 -0.08 -0.05 -0.04 1.49 1.53 1sr2A3 ILE 867 HG13 0.08 0.02 -0.05 -0.04 1.21 1.23 1sr2A3 ILE 867 HG23 0.15 -0.03 -0.12 -0.04 0.93 0.89 1sr2A3 ILE 867 HD13 0.07 -0.05 -0.24 -0.04 0.88 0.62 1sr2A3 ARG 868 H 0.02 0.57 -0.07 -0.55 8.46 8.42 1sr2A3 ARG 868 HA -0.06 0.02 0.44 -0.75 4.34 3.99 1sr2A3 ARG 868 HB2 -0.04 -0.07 0.11 -0.04 1.90 1.86 1sr2A3 ARG 868 HB3 -0.01 0.18 0.22 -0.04 1.80 2.14 1sr2A3 ARG 868 HG2 -0.15 -0.10 0.07 -0.04 1.67 1.46 1sr2A3 ARG 868 HG3 0.01 0.17 -0.15 -0.04 1.67 1.65 1sr2A3 ARG 868 HD2 -0.08 -0.01 -0.16 -0.04 3.22 2.92 1sr2A3 ARG 868 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1sr2A3 GLU 869 H 0.02 0.44 -0.31 -0.55 8.60 8.20 1sr2A3 GLU 869 HA -0.02 0.09 0.56 -0.75 4.29 4.16 1sr2A3 GLU 869 HB2 0.17 0.11 0.05 -0.04 2.09 2.38 1sr2A3 GLU 869 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1sr2A3 GLU 869 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1sr2A3 GLU 869 HG3 0.01 0.02 0.08 -0.04 2.34 2.42 1sr2A3 LYS 870 H -0.14 0.17 -0.56 -0.55 8.42 7.34 1sr2A3 LYS 870 HA -0.33 0.02 0.32 -0.75 4.32 3.58 1sr2A3 LYS 870 HB2 -0.22 0.09 -0.32 -0.04 1.87 1.37 1sr2A3 LYS 870 HB3 -0.17 -0.06 0.36 -0.04 1.79 1.88 1sr2A3 LYS 870 HG2 -0.41 -0.08 0.11 -0.04 1.46 1.04 1sr2A3 LYS 870 HG3 -1.15 0.04 0.10 -0.04 1.46 0.41 1sr2A3 LYS 870 HD2 -0.24 0.03 -0.01 -0.04 1.69 1.44 1sr2A3 LYS 870 HD3 -0.28 -0.05 0.05 -0.04 1.68 1.36 1sr2A3 LYS 870 HE2 -0.87 -0.09 0.04 -0.04 2.99 2.04 1sr2A3 LYS 870 HE3 -0.47 0.19 0.00 -0.04 2.99 2.67 1sr2A3 ASP 871 H -0.08 0.65 -0.01 -0.55 8.40 8.42 1sr2A3 ASP 871 HA -0.05 0.15 0.68 -0.75 4.63 4.67 1sr2A3 ASP 871 HB2 -0.08 0.08 0.07 -0.04 2.71 2.74 1sr2A3 ASP 871 HB3 -0.11 -0.09 0.23 -0.04 2.70 2.69 1sr2A3 VAL 872 H -0.00 0.50 0.02 -0.55 8.24 8.20 1sr2A3 VAL 872 HA 0.09 0.03 0.22 -0.75 4.13 3.71 1sr2A3 VAL 872 HB 0.04 0.03 0.11 -0.04 2.12 2.26 1sr2A3 VAL 872 HG13 0.10 -0.01 -0.00 -0.04 0.97 1.02 1sr2A3 VAL 872 HG23 0.07 0.03 0.09 -0.04 0.95 1.10 1sr2A3 PRO 873 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1sr2A3 PRO 873 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 1sr2A3 PRO 873 HB3 0.01 0.06 0.06 -0.04 2.02 2.12 1sr2A3 PRO 873 HG2 0.00 0.08 0.05 -0.04 2.03 2.11 1sr2A3 PRO 873 HG3 0.01 0.07 0.06 -0.04 2.03 2.14 1sr2A3 PRO 873 HD2 -0.01 0.05 -0.08 -0.04 3.68 3.60 1sr2A3 PRO 873 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1sr2A3 GLY 874 H -0.04 0.17 -0.33 -0.55 8.43 7.68 1sr2A3 GLY 874 HA2 -0.06 0.04 0.40 -0.51 4.01 3.87 1sr2A3 GLY 874 HA3 -0.19 0.07 0.27 -0.51 4.01 3.65 1sr2A3 ILE 875 H -0.04 0.63 -0.14 -0.55 8.25 8.15 1sr2A3 ILE 875 HA -0.04 0.00 0.35 -0.75 4.18 3.74 1sr2A3 ILE 875 HB 0.07 0.15 0.15 -0.04 1.89 2.21 1sr2A3 ILE 875 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.26 1sr2A3 ILE 875 HG13 -0.03 0.13 -0.17 -0.04 1.21 1.11 1sr2A3 ILE 875 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 1sr2A3 ILE 875 HD13 0.14 -0.03 -0.25 -0.04 0.88 0.70 1sr2A3 GLU 876 H 0.06 0.60 -0.02 -0.55 8.60 8.69 1sr2A3 GLU 876 HA 0.11 0.02 0.29 -0.75 4.29 3.96 1sr2A3 GLU 876 HB2 0.12 -0.01 -0.01 -0.04 2.09 2.15 1sr2A3 GLU 876 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 1sr2A3 GLU 876 HG2 0.06 0.33 0.11 -0.04 2.34 2.79 1sr2A3 GLU 876 HG3 0.07 0.07 0.09 -0.04 2.34 2.52 1sr2A3 LYS 877 H 0.08 0.49 -0.25 -0.55 8.42 8.18 1sr2A3 LYS 877 HA 0.11 0.02 0.43 -0.75 4.32 4.13 1sr2A3 LYS 877 HB2 0.10 0.25 0.21 -0.04 1.87 2.39 1sr2A3 LYS 877 HB3 0.18 -0.04 -0.03 -0.04 1.79 1.85 1sr2A3 LYS 877 HG2 0.08 -0.05 0.04 -0.04 1.46 1.49 1sr2A3 LYS 877 HG3 0.06 0.05 0.02 -0.04 1.46 1.56 1sr2A3 LYS 877 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1sr2A3 LYS 877 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 1sr2A3 LYS 877 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1sr2A3 LYS 877 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 1sr2A3 TYR 878 H 0.24 0.60 -0.23 -0.55 8.29 8.36 1sr2A3 TYR 878 HA 0.01 0.01 0.50 -0.75 4.56 4.32 1sr2A3 TYR 878 HB2 0.00 0.23 0.23 -0.04 3.06 3.48 1sr2A3 TYR 878 HB3 -0.00 -0.06 -0.02 -0.04 2.98 2.85 1sr2A3 TYR 878 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.10 1sr2A3 TYR 878 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 1sr2A3 ILE 879 H 0.12 0.62 -0.06 -0.55 8.25 8.38 1sr2A3 ILE 879 HA -0.03 0.00 0.48 -0.75 4.18 3.88 1sr2A3 ILE 879 HB -0.09 0.12 0.04 -0.04 1.89 1.92 1sr2A3 ILE 879 HG12 -0.09 -0.07 -0.02 -0.04 1.49 1.28 1sr2A3 ILE 879 HG13 0.02 0.38 0.10 -0.04 1.21 1.67 1sr2A3 ILE 879 HG23 -0.72 -0.02 -0.01 -0.04 0.93 0.14 1sr2A3 ILE 879 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 1sr2A3 SER 880 H 0.13 0.48 -0.37 -0.55 8.46 8.15 1sr2A3 SER 880 HA 0.21 0.04 0.53 -0.75 4.49 4.51 1sr2A3 SER 880 HB2 0.10 0.20 0.18 -0.04 3.95 4.39 1sr2A3 SER 880 HB3 0.10 -0.06 0.06 -0.04 3.93 3.99 1sr2A3 ASP 881 H 0.06 0.45 -0.20 -0.55 8.40 8.16 1sr2A3 ASP 881 HA 0.04 0.05 0.48 -0.75 4.63 4.44 1sr2A3 ASP 881 HB2 -0.05 0.16 0.19 -0.04 2.71 2.96 1sr2A3 ASP 881 HB3 -0.14 0.04 0.06 -0.04 2.70 2.62 1sr2A3 ILE 882 H 0.04 0.59 -0.14 -0.55 8.25 8.19 1sr2A3 ILE 882 HA 0.13 0.02 0.60 -0.75 4.18 4.17 1sr2A3 ILE 882 HB 0.04 0.12 0.15 -0.04 1.89 2.17 1sr2A3 ILE 882 HG12 0.09 -0.05 0.04 -0.04 1.49 1.53 1sr2A3 ILE 882 HG13 0.01 0.23 0.03 -0.04 1.21 1.44 1sr2A3 ILE 882 HG23 0.22 -0.02 -0.06 -0.04 0.93 1.03 1sr2A3 ILE 882 HD13 0.06 -0.00 -0.10 -0.04 0.88 0.79 1sr2A3 ASP 883 H 0.10 0.37 -0.41 -0.55 8.40 7.92 1sr2A3 ASP 883 HA 0.12 0.02 0.37 -0.75 4.63 4.39 1sr2A3 ASP 883 HB2 0.20 0.06 0.12 -0.04 2.71 3.05 1sr2A3 ASP 883 HB3 0.17 0.14 0.22 -0.04 2.70 3.18 1sr2A3 SER 884 H 0.12 0.49 -0.18 -0.55 8.46 8.34 1sr2A3 SER 884 HA 0.09 0.07 0.50 -0.75 4.49 4.40 1sr2A3 SER 884 HB2 0.08 -0.03 0.02 -0.04 3.95 3.97 1sr2A3 SER 884 HB3 0.07 0.01 0.09 -0.04 3.93 4.07 1sr2A3 TYR 885 H 0.22 0.32 -0.47 -0.55 8.29 7.82 1sr2A3 TYR 885 HA 0.03 0.03 0.45 -0.75 4.56 4.31 1sr2A3 TYR 885 HB2 0.03 0.25 0.26 -0.04 3.06 3.57 1sr2A3 TYR 885 HB3 0.10 0.07 0.16 -0.04 2.98 3.26 1sr2A3 TYR 885 HD2 -0.11 0.05 -0.01 -0.04 7.15 7.04 1sr2A3 TYR 885 HE2 -0.24 -0.02 -0.02 -0.04 6.85 6.53 1sr2A3 VAL 886 H 0.28 0.68 -0.06 -0.55 8.24 8.59 1sr2A3 VAL 886 HA 0.39 -0.01 0.34 -0.75 4.13 4.09 1sr2A3 VAL 886 HB 0.17 0.20 0.18 -0.04 2.12 2.62 1sr2A3 VAL 886 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1sr2A3 VAL 886 HG23 0.09 -0.02 -0.02 -0.04 0.95 0.96 1sr2A3 LYS 887 H 0.12 0.37 -0.49 -0.55 8.42 7.86 1sr2A3 LYS 887 HA 0.08 -0.00 0.36 -0.75 4.32 4.00 1sr2A3 LYS 887 HB2 0.08 0.15 0.31 -0.04 1.87 2.37 1sr2A3 LYS 887 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 1sr2A3 LYS 887 HG2 0.05 -0.03 0.07 -0.04 1.46 1.52 1sr2A3 LYS 887 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 1sr2A3 LYS 887 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1sr2A3 LYS 887 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1sr2A3 LYS 887 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1sr2A3 LYS 887 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1sr2A3 SER 888 H 0.05 0.45 -0.27 -0.55 8.46 8.15 1sr2A3 SER 888 HA 0.02 0.10 0.52 -0.75 4.49 4.38 1sr2A3 SER 888 HB2 -0.04 -0.10 0.03 -0.04 3.95 3.81 1sr2A3 SER 888 HB3 0.01 -0.05 0.10 -0.04 3.93 3.94 1sr2A3 LEU 889 H 0.04 0.32 -0.34 -0.55 8.37 7.85 1sr2A3 LEU 889 HA -0.06 0.00 0.66 -0.75 4.35 4.20 1sr2A3 LEU 889 HB2 0.23 0.09 0.05 -0.04 1.64 1.96 1sr2A3 LEU 889 HB3 -0.20 -0.09 0.02 -0.04 1.64 1.33 1sr2A3 LEU 889 HG -0.40 0.18 -0.06 -0.04 1.64 1.32 1sr2A3 LEU 889 HD13 -0.57 -0.04 -0.16 -0.04 0.93 0.12 1sr2A3 LEU 889 HD23 -0.32 -0.03 -0.09 -0.04 0.89 0.41 1sr2A3 LEU 890 H 0.16 0.31 -0.40 -0.55 8.37 7.89 1sr2A3 LEU 890 HA 0.38 0.06 0.41 -0.75 4.35 4.44 1sr2A3 LEU 890 HB2 0.11 0.22 0.11 -0.04 1.64 2.05 1sr2A3 LEU 890 HB3 0.14 -0.07 0.06 -0.04 1.64 1.72 1sr2A3 LEU 890 HG 0.14 0.36 -0.02 -0.04 1.64 2.08 1sr2A3 LEU 890 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1sr2A3 LEU 890 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.90