============================================================================= 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 -9.351 -9.358 -6.537 -99.200 -91.000 TYR 36 0.840 -5.638 0.986 -3.876 -99.200 -91.000 TYR 37 0.840 -5.162 -9.249 -5.883 -99.200 -91.000 PHE 40 1.000 -1.336 -7.531 -1.952 -99.200 -91.000 TYR 52 0.840 13.411 -13.632 4.339 -99.200 -91.000 PHE 60 1.000 21.395 -4.454 10.296 -99.200 -91.000 HIS 68 0.900 11.925 4.223 6.182 -99.200 -91.000 PHE 74 1.000 1.780 -4.771 3.093 -99.200 -91.000 HIS 91 0.900 11.668 -0.892 18.520 -99.200 -91.000 TYR 104 0.840 7.839 -8.397 13.359 -99.200 -91.000 TYR 111 0.840 -0.920 -8.952 6.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr2A4 MET 775 HA 0.01 0.02 0.08 -0.75 4.52 3.88 1sr2A4 MET 775 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1sr2A4 MET 775 HB3 0.02 -0.02 0.14 -0.04 2.03 2.12 1sr2A4 MET 775 HG2 0.01 -0.11 -0.10 -0.04 2.63 2.39 1sr2A4 MET 775 HG3 0.01 0.04 0.05 -0.04 2.56 2.61 1sr2A4 MET 775 HE3 0.00 0.05 0.08 -0.04 2.10 2.19 1sr2A4 GLN 776 H 0.01 -0.09 -0.07 -0.55 8.47 7.77 1sr2A4 GLN 776 HA 0.02 0.22 0.64 -0.75 4.36 4.49 1sr2A4 GLN 776 HB2 0.01 -0.01 -0.06 -0.04 2.15 2.05 1sr2A4 GLN 776 HB3 0.02 0.11 -0.02 -0.04 2.02 2.09 1sr2A4 GLN 776 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1sr2A4 GLN 776 HG3 0.01 -0.05 0.01 -0.04 2.39 2.33 1sr2A4 GLN 776 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1sr2A4 GLN 776 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1sr2A4 GLU 777 H 0.01 0.06 0.11 -0.55 8.60 8.24 1sr2A4 GLU 777 HA 0.01 0.20 0.74 -0.75 4.29 4.48 1sr2A4 GLU 777 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1sr2A4 GLU 777 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1sr2A4 GLU 777 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1sr2A4 GLU 777 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1sr2A4 ALA 778 H 0.01 0.05 0.03 -0.55 8.40 7.94 1sr2A4 ALA 778 HA 0.01 0.15 0.76 -0.75 4.34 4.51 1sr2A4 ALA 778 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1sr2A4 VAL 779 H 0.01 0.40 -0.27 -0.55 8.24 7.83 1sr2A4 VAL 779 HA 0.01 0.11 0.21 -0.75 4.13 3.71 1sr2A4 VAL 779 HB 0.01 0.11 -0.21 -0.04 2.12 1.99 1sr2A4 VAL 779 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1sr2A4 VAL 779 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1sr2A4 LEU 780 H 0.01 -0.01 -0.17 -0.55 8.37 7.65 1sr2A4 LEU 780 HA 0.00 -0.02 0.28 -0.75 4.35 3.86 1sr2A4 LEU 780 HB2 0.00 -0.13 0.22 -0.04 1.64 1.69 1sr2A4 LEU 780 HB3 0.00 -0.02 0.04 -0.04 1.64 1.61 1sr2A4 LEU 780 HG 0.00 0.04 -0.88 -0.04 1.64 0.77 1sr2A4 LEU 780 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1sr2A4 LEU 780 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1sr2A4 GLN 781 H 0.00 0.26 0.29 -0.55 8.47 8.48 1sr2A4 GLN 781 HA 0.00 0.09 0.91 -0.75 4.36 4.61 1sr2A4 GLN 781 HB2 -0.00 0.05 0.06 -0.04 2.15 2.21 1sr2A4 GLN 781 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1sr2A4 GLN 781 HG2 0.00 -0.08 -0.35 -0.04 2.40 1.93 1sr2A4 GLN 781 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 1sr2A4 GLN 781 HE21 -0.00 0.11 0.06 -0.04 6.97 7.10 1sr2A4 GLN 781 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1sr2A4 LEU 782 H 0.00 0.11 0.08 -0.55 8.37 8.01 1sr2A4 LEU 782 HA -0.00 0.16 0.52 -0.75 4.35 4.27 1sr2A4 LEU 782 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 1sr2A4 LEU 782 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 1sr2A4 LEU 782 HG -0.01 -0.07 -0.18 -0.04 1.64 1.33 1sr2A4 LEU 782 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1sr2A4 LEU 782 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1sr2A4 ILE 783 H -0.01 0.02 -0.22 -0.55 8.25 7.50 1sr2A4 ILE 783 HA -0.01 0.23 0.30 -0.75 4.18 3.94 1sr2A4 ILE 783 HB -0.02 -0.66 0.25 -0.04 1.89 1.42 1sr2A4 ILE 783 HG12 -0.03 0.20 -0.33 -0.04 1.49 1.29 1sr2A4 ILE 783 HG13 -0.02 -0.09 -0.25 -0.04 1.21 0.81 1sr2A4 ILE 783 HG23 -0.03 0.09 0.13 -0.04 0.93 1.08 1sr2A4 ILE 783 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1sr2A4 GLU 784 H -0.01 0.15 0.11 -0.55 8.60 8.31 1sr2A4 GLU 784 HA -0.01 0.24 0.76 -0.75 4.29 4.53 1sr2A4 GLU 784 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1sr2A4 GLU 784 HB3 -0.01 0.04 0.10 -0.04 1.99 2.07 1sr2A4 GLU 784 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 1sr2A4 GLU 784 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 1sr2A4 VAL 785 H -0.01 0.03 -0.09 -0.55 8.24 7.62 1sr2A4 VAL 785 HA -0.00 0.24 0.72 -0.75 4.13 4.33 1sr2A4 VAL 785 HB -0.01 0.00 0.12 -0.04 2.12 2.19 1sr2A4 VAL 785 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1sr2A4 VAL 785 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.88 1sr2A4 GLN 786 H -0.00 0.37 -0.18 -0.55 8.47 8.11 1sr2A4 GLN 786 HA 0.00 0.08 0.40 -0.75 4.36 4.09 1sr2A4 GLN 786 HB2 -0.00 0.04 0.04 -0.04 2.15 2.19 1sr2A4 GLN 786 HB3 0.00 0.03 0.22 -0.04 2.02 2.23 1sr2A4 GLN 786 HG2 0.00 -0.11 0.02 -0.04 2.40 2.26 1sr2A4 GLN 786 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 1sr2A4 GLN 786 HE21 0.00 -0.05 0.04 -0.04 6.97 6.93 1sr2A4 GLN 786 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1sr2A4 LEU 787 H 0.00 0.65 -0.47 -0.55 8.37 8.00 1sr2A4 LEU 787 HA 0.00 0.06 0.37 -0.75 4.35 4.03 1sr2A4 LEU 787 HB2 0.00 0.01 -0.44 -0.04 1.64 1.17 1sr2A4 LEU 787 HB3 0.00 -0.21 0.16 -0.04 1.64 1.55 1sr2A4 LEU 787 HG 0.00 0.06 0.17 -0.04 1.64 1.83 1sr2A4 LEU 787 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1sr2A4 LEU 787 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1sr2A4 ALA 788 H 0.00 0.23 0.07 -0.55 8.40 8.16 1sr2A4 ALA 788 HA 0.00 0.06 0.54 -0.75 4.34 4.19 1sr2A4 ALA 788 HB3 0.01 0.03 -0.12 -0.04 1.41 1.29 1sr2A4 GLN 789 H 0.00 0.19 0.06 -0.55 8.47 8.17 1sr2A4 GLN 789 HA 0.00 0.21 0.89 -0.75 4.36 4.70 1sr2A4 GLN 789 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 1sr2A4 GLN 789 HB3 -0.00 -0.31 0.29 -0.04 2.02 1.96 1sr2A4 GLN 789 HG2 -0.00 0.04 0.06 -0.04 2.40 2.46 1sr2A4 GLN 789 HG3 -0.00 0.02 0.04 -0.04 2.39 2.40 1sr2A4 GLN 789 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1sr2A4 GLN 789 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1sr2A4 GLU 790 H 0.00 0.07 0.14 -0.55 8.60 8.27 1sr2A4 GLU 790 HA 0.00 0.27 0.91 -0.75 4.29 4.72 1sr2A4 GLU 790 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1sr2A4 GLU 790 HB3 0.00 -0.05 0.15 -0.04 1.99 2.05 1sr2A4 GLU 790 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1sr2A4 GLU 790 HG3 0.00 0.07 0.10 -0.04 2.34 2.47 1sr2A4 GLU 791 H 0.01 0.24 0.18 -0.55 8.60 8.48 1sr2A4 GLU 791 HA 0.01 0.16 0.76 -0.75 4.29 4.46 1sr2A4 GLU 791 HB2 0.01 0.05 -0.26 -0.04 2.09 1.85 1sr2A4 GLU 791 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1sr2A4 GLU 791 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1sr2A4 GLU 791 HG3 0.02 0.08 0.05 -0.04 2.34 2.45 1sr2A4 VAL 792 H 0.02 0.23 0.05 -0.55 8.24 7.99 1sr2A4 VAL 792 HA 0.01 0.12 0.78 -0.75 4.13 4.28 1sr2A4 VAL 792 HB 0.01 0.08 0.21 -0.04 2.12 2.39 1sr2A4 VAL 792 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 1sr2A4 VAL 792 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 1sr2A4 THR 793 H 0.01 0.29 -0.49 -0.55 8.28 7.54 1sr2A4 THR 793 HA 0.02 0.13 0.52 -0.75 4.39 4.30 1sr2A4 THR 793 HB 0.01 0.08 0.01 -0.04 4.32 4.38 1sr2A4 THR 793 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 1sr2A4 GLU 794 H 0.01 -0.01 0.02 -0.55 8.60 8.06 1sr2A4 GLU 794 HA 0.01 -0.03 0.28 -0.75 4.29 3.80 1sr2A4 GLU 794 HB2 0.01 0.42 -0.14 -0.04 2.09 2.33 1sr2A4 GLU 794 HB3 0.01 -0.14 0.13 -0.04 1.99 1.94 1sr2A4 GLU 794 HG2 0.01 -0.11 -0.12 -0.04 2.34 2.08 1sr2A4 GLU 794 HG3 0.01 0.16 -0.30 -0.04 2.34 2.17 1sr2A4 SER 795 H 0.01 0.04 0.18 -0.55 8.46 8.14 1sr2A4 SER 795 HA 0.01 0.21 0.88 -0.75 4.49 4.83 1sr2A4 SER 795 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1sr2A4 SER 795 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 1sr2A4 PRO 796 HA 0.00 0.22 0.79 -0.51 4.44 4.95 1sr2A4 PRO 796 HB2 0.00 -0.26 0.24 -0.04 2.28 2.23 1sr2A4 PRO 796 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 1sr2A4 PRO 796 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 1sr2A4 PRO 796 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1sr2A4 PRO 796 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 1sr2A4 PRO 796 HD3 0.00 0.13 0.22 -0.04 3.65 3.96 1sr2A4 LEU 797 H 0.01 0.08 0.16 -0.55 8.37 8.08 1sr2A4 LEU 797 HA 0.01 0.34 0.79 -0.75 4.35 4.73 1sr2A4 LEU 797 HB2 0.01 -0.08 0.09 -0.04 1.64 1.62 1sr2A4 LEU 797 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1sr2A4 LEU 797 HG 0.01 0.07 -0.01 -0.04 1.64 1.66 1sr2A4 LEU 797 HD13 0.00 -0.01 0.14 -0.04 0.93 1.02 1sr2A4 LEU 797 HD23 0.01 0.04 0.09 -0.04 0.89 0.99 1sr2A4 GLY 798 H 0.00 -0.02 -0.06 -0.55 8.43 7.81 1sr2A4 GLY 798 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 1sr2A4 GLY 798 HA3 0.00 0.20 0.57 -0.51 4.01 4.28 1sr2A4 GLY 799 H 0.00 0.67 -0.15 -0.55 8.43 8.40 1sr2A4 GLY 799 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1sr2A4 GLY 799 HA3 -0.00 0.16 0.49 -0.51 4.01 4.15 1sr2A4 ASP 800 H -0.01 0.16 0.16 -0.55 8.40 8.16 1sr2A4 ASP 800 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1sr2A4 ASP 800 HB2 -0.00 0.15 -0.37 -0.04 2.71 2.46 1sr2A4 ASP 800 HB3 0.00 -0.06 0.33 -0.04 2.70 2.93 1sr2A4 GLU 801 H -0.02 0.10 -0.00 -0.55 8.60 8.14 1sr2A4 GLU 801 HA -0.00 0.21 0.38 -0.75 4.29 4.13 1sr2A4 GLU 801 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1sr2A4 GLU 801 HB3 -0.03 0.11 0.01 -0.04 1.99 2.04 1sr2A4 GLU 801 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1sr2A4 GLU 801 HG3 -0.00 0.11 -0.05 -0.04 2.34 2.35 1sr2A4 ASN 802 H -0.04 0.07 -0.12 -0.55 8.53 7.89 1sr2A4 ASN 802 HA -0.06 0.11 0.47 -0.75 4.76 4.52 1sr2A4 ASN 802 HB2 0.02 0.16 0.06 -0.04 2.88 3.09 1sr2A4 ASN 802 HB3 -0.05 0.01 0.10 -0.04 2.79 2.82 1sr2A4 ASN 802 HD21 0.00 0.12 -0.06 -0.04 7.03 7.04 1sr2A4 ASN 802 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1sr2A4 ALA 803 H 0.00 0.06 -0.39 -0.55 8.40 7.52 1sr2A4 ALA 803 HA 0.07 0.11 0.55 -0.75 4.34 4.31 1sr2A4 ALA 803 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1sr2A4 GLN 804 H 0.02 0.44 -0.04 -0.55 8.47 8.34 1sr2A4 GLN 804 HA 0.02 0.05 0.51 -0.75 4.36 4.18 1sr2A4 GLN 804 HB2 0.02 0.03 0.25 -0.04 2.15 2.41 1sr2A4 GLN 804 HB3 0.05 0.08 0.07 -0.04 2.02 2.17 1sr2A4 GLN 804 HG2 0.02 -0.06 0.11 -0.04 2.40 2.43 1sr2A4 GLN 804 HG3 0.02 0.07 0.09 -0.04 2.39 2.53 1sr2A4 GLN 804 HE21 0.02 0.03 0.09 -0.04 6.97 7.07 1sr2A4 GLN 804 HE22 0.04 0.05 0.06 -0.04 7.69 7.80 1sr2A4 LEU 805 H 0.05 0.63 -0.04 -0.55 8.37 8.47 1sr2A4 LEU 805 HA 0.25 0.09 0.47 -0.75 4.35 4.41 1sr2A4 LEU 805 HB2 0.07 0.05 0.12 -0.04 1.64 1.85 1sr2A4 LEU 805 HB3 -0.02 0.17 0.18 -0.04 1.64 1.93 1sr2A4 LEU 805 HG 0.22 -0.06 -0.57 -0.04 1.64 1.19 1sr2A4 LEU 805 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.43 1sr2A4 LEU 805 HD23 -0.24 0.01 0.01 -0.04 0.89 0.63 1sr2A4 HIS 806 H 0.12 0.35 -0.43 -0.55 8.41 7.91 1sr2A4 HIS 806 HA -0.02 -0.08 0.51 -0.75 4.63 4.29 1sr2A4 HIS 806 HB2 -0.14 0.32 0.27 -0.04 3.26 3.67 1sr2A4 HIS 806 HB3 -0.12 0.08 0.12 -0.04 3.20 3.23 1sr2A4 HIS 806 HD2 -0.35 -0.10 0.13 -0.04 6.97 6.61 1sr2A4 HIS 806 HE1 -0.24 0.00 0.01 -0.04 7.75 7.48 1sr2A4 ALA 807 H 0.04 0.50 -0.16 -0.55 8.40 8.24 1sr2A4 ALA 807 HA -0.09 0.06 0.53 -0.75 4.34 4.09 1sr2A4 ALA 807 HB3 -0.04 0.04 0.15 -0.04 1.41 1.52 1sr2A4 SER 808 H -0.04 0.55 -0.05 -0.55 8.46 8.38 1sr2A4 SER 808 HA -0.17 0.07 0.41 -0.75 4.49 4.04 1sr2A4 SER 808 HB2 -0.40 -0.04 0.10 -0.04 3.95 3.58 1sr2A4 SER 808 HB3 -0.47 -0.02 0.17 -0.04 3.93 3.57 1sr2A4 GLY 809 H -0.05 0.20 -0.91 -0.55 8.43 7.11 1sr2A4 GLY 809 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 1sr2A4 GLY 809 HA3 -0.07 0.15 0.40 -0.51 4.01 3.98 1sr2A4 TYR 810 H 0.03 0.49 -0.10 -0.55 8.29 8.16 1sr2A4 TYR 810 HA 0.08 0.15 0.56 -0.75 4.56 4.60 1sr2A4 TYR 810 HB2 0.05 0.09 0.15 -0.04 3.06 3.30 1sr2A4 TYR 810 HB3 0.04 -0.09 0.10 -0.04 2.98 2.99 1sr2A4 TYR 810 HD2 0.03 -0.05 0.02 -0.04 7.15 7.12 1sr2A4 TYR 810 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1sr2A4 TYR 811 H 0.33 0.27 -0.17 -0.55 8.29 8.17 1sr2A4 TYR 811 HA 0.23 0.01 0.34 -0.75 4.56 4.39 1sr2A4 TYR 811 HB2 0.22 0.09 0.12 -0.04 3.06 3.45 1sr2A4 TYR 811 HB3 0.16 0.07 -0.06 -0.04 2.98 3.11 1sr2A4 TYR 811 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 1sr2A4 TYR 811 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.74 1sr2A4 ALA 812 H 0.22 0.25 -0.45 -0.55 8.40 7.88 1sr2A4 ALA 812 HA 0.13 0.07 0.33 -0.75 4.34 4.12 1sr2A4 ALA 812 HB3 0.11 0.05 0.05 -0.04 1.41 1.57 1sr2A4 LEU 813 H 0.17 0.27 -0.30 -0.55 8.37 7.96 1sr2A4 LEU 813 HA 0.06 0.12 0.69 -0.75 4.35 4.47 1sr2A4 LEU 813 HB2 0.14 0.13 0.13 -0.04 1.64 1.99 1sr2A4 LEU 813 HB3 0.07 -0.06 0.07 -0.04 1.64 1.67 1sr2A4 LEU 813 HG 0.10 -0.00 -0.06 -0.04 1.64 1.63 1sr2A4 LEU 813 HD13 0.22 0.03 0.08 -0.04 0.93 1.22 1sr2A4 LEU 813 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1sr2A4 PHE 814 H 0.21 0.47 -0.05 -0.55 8.34 8.42 1sr2A4 PHE 814 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 1sr2A4 PHE 814 HB2 -0.04 0.11 0.04 -0.04 3.15 3.22 1sr2A4 PHE 814 HB3 -0.40 0.06 0.18 -0.04 3.06 2.86 1sr2A4 PHE 814 HD2 -0.36 0.01 -0.02 -0.04 7.28 6.87 1sr2A4 PHE 814 HE2 0.20 0.00 -0.09 -0.04 7.38 7.45 1sr2A4 PHE 814 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.25 1sr2A4 VAL 815 H -0.08 0.61 -0.03 -0.55 8.24 8.19 1sr2A4 VAL 815 HA -0.31 0.06 0.43 -0.75 4.13 3.56 1sr2A4 VAL 815 HB -0.10 -0.01 0.14 -0.04 2.12 2.10 1sr2A4 VAL 815 HG13 -0.32 -0.03 0.01 -0.04 0.97 0.59 1sr2A4 VAL 815 HG23 -0.01 0.09 -0.07 -0.04 0.95 0.92 1sr2A4 ASP 816 H -0.04 0.13 -1.01 -0.55 8.40 6.93 1sr2A4 ASP 816 HA -0.03 0.14 0.64 -0.75 4.63 4.63 1sr2A4 ASP 816 HB2 0.02 0.45 0.16 -0.04 2.71 3.30 1sr2A4 ASP 816 HB3 0.01 -0.07 0.18 -0.04 2.70 2.78 1sr2A4 THR 817 H -0.03 0.52 0.18 -0.55 8.28 8.39 1sr2A4 THR 817 HA -0.04 0.20 0.84 -0.75 4.39 4.63 1sr2A4 THR 817 HB -0.02 0.03 0.04 -0.04 4.32 4.33 1sr2A4 THR 817 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 1sr2A4 VAL 818 H -0.10 0.33 0.13 -0.55 8.24 8.04 1sr2A4 VAL 818 HA -0.14 -0.01 0.23 -0.75 4.13 3.46 1sr2A4 VAL 818 HB -0.32 0.31 0.25 -0.04 2.12 2.32 1sr2A4 VAL 818 HG13 -0.16 -0.04 -0.06 -0.04 0.97 0.67 1sr2A4 VAL 818 HG23 0.01 -0.01 0.09 -0.04 0.95 0.99 1sr2A4 PRO 819 HA -0.08 0.04 0.33 -0.51 4.44 4.23 1sr2A4 PRO 819 HB2 -0.07 0.05 -0.08 -0.04 2.28 2.14 1sr2A4 PRO 819 HB3 -0.12 0.03 0.04 -0.04 2.02 1.93 1sr2A4 PRO 819 HG2 -0.10 0.12 -0.15 -0.04 2.03 1.85 1sr2A4 PRO 819 HG3 -0.18 0.08 -0.01 -0.04 2.03 1.88 1sr2A4 PRO 819 HD2 -0.16 0.02 -0.25 -0.04 3.68 3.25 1sr2A4 PRO 819 HD3 -0.32 0.20 0.14 -0.04 3.65 3.62 1sr2A4 ASP 820 H -0.07 0.23 -0.53 -0.55 8.40 7.48 1sr2A4 ASP 820 HA -0.03 0.07 0.52 -0.75 4.63 4.44 1sr2A4 ASP 820 HB2 -0.04 0.11 0.07 -0.04 2.71 2.81 1sr2A4 ASP 820 HB3 -0.04 0.10 0.10 -0.04 2.70 2.82 1sr2A4 ASP 821 H -0.06 0.70 -0.04 -0.55 8.40 8.45 1sr2A4 ASP 821 HA -0.04 0.02 0.47 -0.75 4.63 4.33 1sr2A4 ASP 821 HB2 -0.08 0.17 0.17 -0.04 2.71 2.93 1sr2A4 ASP 821 HB3 -0.07 -0.07 -0.02 -0.04 2.70 2.51 1sr2A4 VAL 822 H -0.06 0.73 -0.01 -0.55 8.24 8.36 1sr2A4 VAL 822 HA -0.05 0.01 0.43 -0.75 4.13 3.76 1sr2A4 VAL 822 HB -0.05 -0.02 0.01 -0.04 2.12 2.02 1sr2A4 VAL 822 HG13 -0.06 0.03 -0.03 -0.04 0.97 0.86 1sr2A4 VAL 822 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.92 1sr2A4 LYS 823 H -0.01 0.42 -0.40 -0.55 8.42 7.87 1sr2A4 LYS 823 HA 0.09 0.03 0.53 -0.75 4.32 4.22 1sr2A4 LYS 823 HB2 0.00 0.20 0.26 -0.04 1.87 2.29 1sr2A4 LYS 823 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1sr2A4 LYS 823 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 1sr2A4 LYS 823 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 1sr2A4 LYS 823 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1sr2A4 LYS 823 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1sr2A4 LYS 823 HE2 -0.01 0.12 -0.11 -0.04 2.99 2.95 1sr2A4 LYS 823 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1sr2A4 ARG 824 H -0.00 0.56 -0.14 -0.55 8.46 8.33 1sr2A4 ARG 824 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1sr2A4 ARG 824 HB2 -0.02 0.15 0.23 -0.04 1.90 2.23 1sr2A4 ARG 824 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.68 1sr2A4 ARG 824 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1sr2A4 ARG 824 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 1sr2A4 ARG 824 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1sr2A4 ARG 824 HD3 -0.02 0.20 -0.05 -0.04 3.22 3.31 1sr2A4 LEU 825 H -0.01 0.67 -0.19 -0.55 8.37 8.30 1sr2A4 LEU 825 HA -0.02 -0.02 0.38 -0.75 4.35 3.94 1sr2A4 LEU 825 HB2 -0.04 0.09 0.22 -0.04 1.64 1.87 1sr2A4 LEU 825 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.49 1sr2A4 LEU 825 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 1sr2A4 LEU 825 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1sr2A4 LEU 825 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1sr2A4 TYR 826 H 0.09 0.54 -0.31 -0.55 8.29 8.07 1sr2A4 TYR 826 HA -0.01 -0.02 0.41 -0.75 4.56 4.18 1sr2A4 TYR 826 HB2 -0.01 0.18 0.20 -0.04 3.06 3.38 1sr2A4 TYR 826 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.94 1sr2A4 TYR 826 HD2 -0.00 -0.02 0.04 -0.04 7.15 7.13 1sr2A4 TYR 826 HE2 0.01 -0.05 0.01 -0.04 6.85 6.78 1sr2A4 THR 827 H 0.09 0.42 -0.29 -0.55 8.28 7.95 1sr2A4 THR 827 HA 0.01 0.04 0.43 -0.75 4.39 4.11 1sr2A4 THR 827 HB 0.00 0.08 0.16 -0.04 4.32 4.51 1sr2A4 THR 827 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1sr2A4 GLU 828 H 0.00 0.77 -0.03 -0.55 8.60 8.79 1sr2A4 GLU 828 HA -0.05 0.05 0.42 -0.75 4.29 3.95 1sr2A4 GLU 828 HB2 -0.04 0.08 -0.02 -0.04 2.09 2.07 1sr2A4 GLU 828 HB3 -0.06 -0.11 0.07 -0.04 1.99 1.85 1sr2A4 GLU 828 HG2 -0.02 0.27 0.09 -0.04 2.34 2.64 1sr2A4 GLU 828 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.14 1sr2A4 ALA 829 H 0.02 0.49 -0.41 -0.55 8.40 7.95 1sr2A4 ALA 829 HA -0.10 -0.03 0.45 -0.75 4.34 3.91 1sr2A4 ALA 829 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1sr2A4 ALA 830 H 0.02 0.55 -0.14 -0.55 8.40 8.29 1sr2A4 ALA 830 HA -0.02 0.03 0.50 -0.75 4.34 4.10 1sr2A4 ALA 830 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1sr2A4 THR 831 H -0.06 0.20 -0.52 -0.55 8.28 7.35 1sr2A4 THR 831 HA -0.06 0.11 0.58 -0.75 4.39 4.27 1sr2A4 THR 831 HB -0.08 0.01 0.14 -0.04 4.32 4.35 1sr2A4 THR 831 HG23 -0.05 -0.02 0.06 -0.04 1.22 1.17 1sr2A4 SER 832 H -0.17 0.27 -0.63 -0.55 8.46 7.38 1sr2A4 SER 832 HA -0.59 0.05 0.30 -0.75 4.49 3.49 1sr2A4 SER 832 HB2 -0.19 0.01 0.25 -0.04 3.95 3.97 1sr2A4 SER 832 HB3 -0.26 -0.07 0.14 -0.04 3.93 3.70 1sr2A4 ASP 833 H -0.25 0.55 -0.23 -0.55 8.40 7.92 1sr2A4 ASP 833 HA -0.16 0.17 0.76 -0.75 4.63 4.65 1sr2A4 ASP 833 HB2 -0.10 0.15 0.05 -0.04 2.71 2.77 1sr2A4 ASP 833 HB3 -0.09 -0.09 0.23 -0.04 2.70 2.71 1sr2A4 PHE 834 H -0.34 0.59 0.01 -0.55 8.34 8.05 1sr2A4 PHE 834 HA -0.03 0.04 0.35 -0.75 4.62 4.23 1sr2A4 PHE 834 HB2 -0.02 0.03 0.06 -0.04 3.15 3.17 1sr2A4 PHE 834 HB3 -0.03 0.06 0.07 -0.04 3.06 3.12 1sr2A4 PHE 834 HD2 -0.02 -0.05 0.06 -0.04 7.28 7.23 1sr2A4 PHE 834 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1sr2A4 PHE 834 HZ -0.01 -0.01 0.02 -0.04 7.32 7.29 1sr2A4 ALA 835 H 0.07 0.13 -0.29 -0.55 8.40 7.76 1sr2A4 ALA 835 HA 0.04 0.14 0.54 -0.75 4.34 4.31 1sr2A4 ALA 835 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 1sr2A4 ALA 836 H -0.02 0.18 -0.21 -0.55 8.40 7.79 1sr2A4 ALA 836 HA -0.03 0.08 0.44 -0.75 4.34 4.08 1sr2A4 ALA 836 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1sr2A4 LEU 837 H -0.04 0.61 -0.08 -0.55 8.37 8.31 1sr2A4 LEU 837 HA -0.05 0.05 0.39 -0.75 4.35 3.98 1sr2A4 LEU 837 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 1sr2A4 LEU 837 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 1sr2A4 LEU 837 HG -0.00 -0.01 -0.07 -0.04 1.64 1.52 1sr2A4 LEU 837 HD13 -0.06 0.03 -0.20 -0.04 0.93 0.67 1sr2A4 LEU 837 HD23 -0.06 -0.00 -0.18 -0.04 0.89 0.61 1sr2A4 ALA 838 H -0.03 0.58 -0.25 -0.55 8.40 8.15 1sr2A4 ALA 838 HA -0.19 0.01 0.37 -0.75 4.34 3.78 1sr2A4 ALA 838 HB3 -0.07 0.09 0.10 -0.04 1.41 1.49 1sr2A4 GLN 839 H -0.13 0.46 -0.23 -0.55 8.47 8.02 1sr2A4 GLN 839 HA -0.15 0.03 0.40 -0.75 4.36 3.88 1sr2A4 GLN 839 HB2 -0.05 0.12 0.23 -0.04 2.15 2.40 1sr2A4 GLN 839 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1sr2A4 GLN 839 HG2 0.03 0.01 0.05 -0.04 2.40 2.46 1sr2A4 GLN 839 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1sr2A4 GLN 839 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1sr2A4 GLN 839 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 1sr2A4 THR 840 H -0.10 0.70 -0.12 -0.55 8.28 8.21 1sr2A4 THR 840 HA -0.05 0.02 0.47 -0.75 4.39 4.07 1sr2A4 THR 840 HB -0.06 0.05 0.02 -0.04 4.32 4.29 1sr2A4 THR 840 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.12 1sr2A4 ALA 841 H -0.15 0.52 -0.32 -0.55 8.40 7.90 1sr2A4 ALA 841 HA -0.04 -0.01 0.54 -0.75 4.34 4.07 1sr2A4 ALA 841 HB3 -0.09 0.07 0.08 -0.04 1.41 1.44 1sr2A4 HIS 842 H -0.31 0.62 -0.12 -0.55 8.41 8.06 1sr2A4 HIS 842 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1sr2A4 HIS 842 HB2 -0.01 0.15 0.15 -0.04 3.26 3.52 1sr2A4 HIS 842 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 1sr2A4 HIS 842 HD2 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1sr2A4 HIS 842 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1sr2A4 ARG 843 H 0.02 0.50 -0.17 -0.55 8.46 8.26 1sr2A4 ARG 843 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1sr2A4 ARG 843 HB2 -0.03 0.05 0.25 -0.04 1.90 2.12 1sr2A4 ARG 843 HB3 -0.05 0.00 0.00 -0.04 1.80 1.71 1sr2A4 ARG 843 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1sr2A4 ARG 843 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 1sr2A4 ARG 843 HD2 0.01 0.25 0.03 -0.04 3.22 3.46 1sr2A4 ARG 843 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1sr2A4 LEU 844 H -0.05 0.65 -0.18 -0.55 8.37 8.24 1sr2A4 LEU 844 HA -0.26 -0.01 0.33 -0.75 4.35 3.65 1sr2A4 LEU 844 HB2 -0.07 0.19 0.22 -0.04 1.64 1.94 1sr2A4 LEU 844 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.44 1sr2A4 LEU 844 HG -0.10 -0.00 -0.03 -0.04 1.64 1.47 1sr2A4 LEU 844 HD13 -0.44 -0.02 -0.01 -0.04 0.93 0.42 1sr2A4 LEU 844 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.64 1sr2A4 LYS 845 H 0.01 0.69 -0.16 -0.55 8.42 8.40 1sr2A4 LYS 845 HA 0.10 -0.04 0.53 -0.75 4.32 4.16 1sr2A4 LYS 845 HB2 0.07 -0.04 0.05 -0.04 1.87 1.92 1sr2A4 LYS 845 HB3 0.08 0.13 0.21 -0.04 1.79 2.17 1sr2A4 LYS 845 HG2 0.04 0.03 -0.33 -0.04 1.46 1.16 1sr2A4 LYS 845 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.40 1sr2A4 LYS 845 HD2 0.06 0.02 -0.02 -0.04 1.69 1.70 1sr2A4 LYS 845 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1sr2A4 LYS 845 HE2 0.06 -0.03 -0.09 -0.04 2.99 2.89 1sr2A4 LYS 845 HE3 0.10 0.06 -0.14 -0.04 2.99 2.96 1sr2A4 GLY 846 H 0.02 0.66 -0.20 -0.55 8.43 8.37 1sr2A4 GLY 846 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1sr2A4 GLY 846 HA3 0.01 0.10 0.31 -0.51 4.01 3.91 1sr2A4 VAL 847 H -0.05 0.69 -0.02 -0.55 8.24 8.31 1sr2A4 VAL 847 HA -0.04 0.06 0.40 -0.75 4.13 3.80 1sr2A4 VAL 847 HB -0.07 -0.05 0.01 -0.04 2.12 1.96 1sr2A4 VAL 847 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.88 1sr2A4 VAL 847 HG23 -0.29 0.07 0.07 -0.04 0.95 0.75 1sr2A4 PHE 848 H -0.01 0.58 -0.18 -0.55 8.34 8.17 1sr2A4 PHE 848 HA 0.02 0.00 0.47 -0.75 4.62 4.36 1sr2A4 PHE 848 HB2 0.02 0.26 0.16 -0.04 3.15 3.55 1sr2A4 PHE 848 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 1sr2A4 PHE 848 HD2 0.06 0.03 -0.21 -0.04 7.28 7.12 1sr2A4 PHE 848 HE2 0.29 0.01 -0.03 -0.04 7.38 7.62 1sr2A4 PHE 848 HZ 0.24 0.03 -0.01 -0.04 7.32 7.53 1sr2A4 ALA 849 H 0.13 0.60 -0.14 -0.55 8.40 8.44 1sr2A4 ALA 849 HA 0.05 -0.04 0.24 -0.75 4.34 3.83 1sr2A4 ALA 849 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1sr2A4 MET 850 H 0.01 0.37 -0.49 -0.55 8.47 7.81 1sr2A4 MET 850 HA -0.06 0.05 0.51 -0.75 4.52 4.26 1sr2A4 MET 850 HB2 -0.05 -0.00 0.09 -0.04 2.15 2.15 1sr2A4 MET 850 HB3 -0.07 0.11 0.27 -0.04 2.03 2.30 1sr2A4 MET 850 HG2 -0.19 -0.04 -0.06 -0.04 2.63 2.30 1sr2A4 MET 850 HG3 -0.25 -0.01 -0.10 -0.04 2.56 2.16 1sr2A4 MET 850 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1sr2A4 LEU 851 H -0.06 0.54 -0.05 -0.55 8.37 8.25 1sr2A4 LEU 851 HA -0.57 0.10 0.56 -0.75 4.35 3.69 1sr2A4 LEU 851 HB2 0.01 -0.07 0.08 -0.04 1.64 1.61 1sr2A4 LEU 851 HB3 -0.12 -0.08 0.14 -0.04 1.64 1.54 1sr2A4 LEU 851 HG -0.03 0.55 0.17 -0.04 1.64 2.29 1sr2A4 LEU 851 HD13 0.22 -0.05 -0.05 -0.04 0.93 1.00 1sr2A4 LEU 851 HD23 -0.19 -0.03 -0.00 -0.04 0.89 0.63 1sr2A4 ASN 852 H -0.02 0.21 -0.78 -0.55 8.53 7.39 1sr2A4 ASN 852 HA 0.01 0.15 0.20 -0.75 4.76 4.37 1sr2A4 ASN 852 HB2 0.03 0.33 -0.10 -0.04 2.88 3.10 1sr2A4 ASN 852 HB3 0.02 -0.14 0.21 -0.04 2.79 2.84 1sr2A4 ASN 852 HD21 0.02 0.11 -0.33 -0.04 7.03 6.78 1sr2A4 ASN 852 HD22 0.05 -0.05 -0.04 -0.04 7.74 7.65 1sr2A4 LEU 853 H 0.02 0.52 -0.23 -0.55 8.37 8.14 1sr2A4 LEU 853 HA -0.02 0.05 0.43 -0.75 4.35 4.06 1sr2A4 LEU 853 HB2 0.01 0.11 0.16 -0.04 1.64 1.89 1sr2A4 LEU 853 HB3 -0.23 -0.20 0.09 -0.04 1.64 1.26 1sr2A4 LEU 853 HG -0.07 0.15 -0.12 -0.04 1.64 1.55 1sr2A4 LEU 853 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 1sr2A4 LEU 853 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1sr2A4 VAL 854 H -0.00 0.47 0.24 -0.55 8.24 8.39 1sr2A4 VAL 854 HA 0.00 0.07 0.28 -0.75 4.13 3.74 1sr2A4 VAL 854 HB -0.01 -0.02 0.13 -0.04 2.12 2.19 1sr2A4 VAL 854 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 1sr2A4 VAL 854 HG23 0.00 0.06 0.06 -0.04 0.95 1.03 1sr2A4 PRO 855 HA -0.08 0.09 0.34 -0.51 4.44 4.29 1sr2A4 PRO 855 HB2 -0.09 0.08 -0.08 -0.04 2.28 2.14 1sr2A4 PRO 855 HB3 -0.02 0.07 0.08 -0.04 2.02 2.10 1sr2A4 PRO 855 HG2 0.12 -0.00 -0.00 -0.04 2.03 2.10 1sr2A4 PRO 855 HG3 0.05 0.08 0.05 -0.04 2.03 2.16 1sr2A4 PRO 855 HD2 -0.00 0.02 0.10 -0.04 3.68 3.76 1sr2A4 PRO 855 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1sr2A4 GLY 856 H -0.26 0.11 -0.42 -0.55 8.43 7.32 1sr2A4 GLY 856 HA2 -0.90 0.09 0.49 -0.51 4.01 3.17 1sr2A4 GLY 856 HA3 -0.99 0.08 0.26 -0.51 4.01 2.84 1sr2A4 LYS 857 H -0.07 0.64 -0.05 -0.55 8.42 8.39 1sr2A4 LYS 857 HA 0.22 0.02 0.46 -0.75 4.32 4.27 1sr2A4 LYS 857 HB2 0.15 -0.01 0.12 -0.04 1.87 2.09 1sr2A4 LYS 857 HB3 0.05 0.14 0.13 -0.04 1.79 2.07 1sr2A4 LYS 857 HG2 0.06 -0.12 -0.20 -0.04 1.46 1.16 1sr2A4 LYS 857 HG3 0.06 0.08 0.02 -0.04 1.46 1.57 1sr2A4 LYS 857 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1sr2A4 LYS 857 HD3 0.02 -0.05 -0.17 -0.04 1.68 1.44 1sr2A4 LYS 857 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1sr2A4 LYS 857 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1sr2A4 GLN 858 H -0.03 0.73 -0.19 -0.55 8.47 8.43 1sr2A4 GLN 858 HA 0.01 -0.01 0.39 -0.75 4.36 4.01 1sr2A4 GLN 858 HB2 -0.03 0.09 0.05 -0.04 2.15 2.22 1sr2A4 GLN 858 HB3 -0.05 0.20 0.11 -0.04 2.02 2.24 1sr2A4 GLN 858 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1sr2A4 GLN 858 HG3 -0.01 -0.00 -0.00 -0.04 2.39 2.34 1sr2A4 GLN 858 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1sr2A4 GLN 858 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 1sr2A4 LEU 859 H -0.07 0.46 -0.29 -0.55 8.37 7.93 1sr2A4 LEU 859 HA 0.17 -0.00 0.46 -0.75 4.35 4.22 1sr2A4 LEU 859 HB2 -0.06 0.27 0.22 -0.04 1.64 2.02 1sr2A4 LEU 859 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 1sr2A4 LEU 859 HG -0.21 0.16 0.10 -0.04 1.64 1.64 1sr2A4 LEU 859 HD13 -0.45 -0.02 -0.06 -0.04 0.93 0.36 1sr2A4 LEU 859 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.58 1sr2A4 CYS 860 H 0.10 0.47 -0.16 -0.55 8.50 8.35 1sr2A4 CYS 860 HA 0.08 -0.01 0.39 -0.75 4.58 4.29 1sr2A4 CYS 860 HB2 0.09 0.11 0.11 -0.04 2.97 3.24 1sr2A4 CYS 860 HB3 0.06 0.02 0.10 -0.04 2.97 3.11 1sr2A4 GLU 861 H 0.06 0.57 -0.19 -0.55 8.60 8.50 1sr2A4 GLU 861 HA 0.05 0.02 0.45 -0.75 4.29 4.06 1sr2A4 GLU 861 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1sr2A4 GLU 861 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1sr2A4 GLU 861 HG2 0.05 0.08 0.04 -0.04 2.34 2.47 1sr2A4 GLU 861 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.22 1sr2A4 THR 862 H 0.04 0.62 -0.02 -0.55 8.28 8.38 1sr2A4 THR 862 HA -0.04 0.01 0.43 -0.75 4.39 4.03 1sr2A4 THR 862 HB -0.10 0.06 0.02 -0.04 4.32 4.26 1sr2A4 THR 862 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.12 1sr2A4 LEU 863 H -0.01 0.55 -0.33 -0.55 8.37 8.03 1sr2A4 LEU 863 HA -0.22 -0.00 0.43 -0.75 4.35 3.80 1sr2A4 LEU 863 HB2 0.06 0.20 0.18 -0.04 1.64 2.05 1sr2A4 LEU 863 HB3 0.00 0.02 -0.03 -0.04 1.64 1.60 1sr2A4 LEU 863 HG 0.08 -0.03 -0.01 -0.04 1.64 1.64 1sr2A4 LEU 863 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 1sr2A4 LEU 863 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1sr2A4 GLU 864 H 0.01 0.61 -0.18 -0.55 8.60 8.49 1sr2A4 GLU 864 HA -0.00 -0.02 0.44 -0.75 4.29 3.95 1sr2A4 GLU 864 HB2 0.05 0.26 0.26 -0.04 2.09 2.62 1sr2A4 GLU 864 HB3 0.07 -0.05 -0.01 -0.04 1.99 1.96 1sr2A4 GLU 864 HG2 0.05 -0.06 0.05 -0.04 2.34 2.33 1sr2A4 GLU 864 HG3 0.05 0.10 0.02 -0.04 2.34 2.46 1sr2A4 HIS 865 H 0.06 0.50 -0.19 -0.55 8.41 8.24 1sr2A4 HIS 865 HA -0.04 0.03 0.48 -0.75 4.63 4.35 1sr2A4 HIS 865 HB2 -0.04 0.01 0.10 -0.04 3.26 3.29 1sr2A4 HIS 865 HB3 -0.09 0.16 0.13 -0.04 3.20 3.36 1sr2A4 HIS 865 HD2 -0.08 0.01 -0.18 -0.04 6.97 6.68 1sr2A4 HIS 865 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 1sr2A4 LEU 866 H -0.05 0.45 -0.33 -0.55 8.37 7.89 1sr2A4 LEU 866 HA -0.10 0.04 0.53 -0.75 4.35 4.06 1sr2A4 LEU 866 HB2 -0.13 0.17 0.16 -0.04 1.64 1.80 1sr2A4 LEU 866 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.44 1sr2A4 LEU 866 HG -0.18 0.11 -0.00 -0.04 1.64 1.53 1sr2A4 LEU 866 HD13 -0.56 -0.04 -0.12 -0.04 0.93 0.17 1sr2A4 LEU 866 HD23 -0.05 -0.04 0.02 -0.04 0.89 0.78 1sr2A4 ILE 867 H -0.05 0.59 -0.14 -0.55 8.25 8.10 1sr2A4 ILE 867 HA 0.03 -0.01 0.51 -0.75 4.18 3.96 1sr2A4 ILE 867 HB -0.01 0.15 0.20 -0.04 1.89 2.19 1sr2A4 ILE 867 HG12 0.10 -0.11 -0.06 -0.04 1.49 1.37 1sr2A4 ILE 867 HG13 0.03 0.04 -0.03 -0.04 1.21 1.21 1sr2A4 ILE 867 HG23 0.07 -0.03 -0.07 -0.04 0.93 0.86 1sr2A4 ILE 867 HD13 -0.02 -0.00 -0.34 -0.04 0.88 0.47 1sr2A4 ARG 868 H -0.10 0.69 -0.04 -0.55 8.46 8.46 1sr2A4 ARG 868 HA -0.11 0.02 0.42 -0.75 4.34 3.91 1sr2A4 ARG 868 HB2 -0.10 -0.05 0.08 -0.04 1.90 1.79 1sr2A4 ARG 868 HB3 -0.09 0.10 0.15 -0.04 1.80 1.92 1sr2A4 ARG 868 HG2 -0.30 -0.11 0.11 -0.04 1.67 1.33 1sr2A4 ARG 868 HG3 -0.39 0.19 -0.01 -0.04 1.67 1.42 1sr2A4 ARG 868 HD2 -0.11 -0.05 -0.04 -0.04 3.22 2.99 1sr2A4 ARG 868 HD3 -0.26 -0.03 -0.05 -0.04 3.22 2.83 1sr2A4 GLU 869 H -0.24 0.34 -0.43 -0.55 8.60 7.73 1sr2A4 GLU 869 HA -0.19 0.07 0.46 -0.75 4.29 3.87 1sr2A4 GLU 869 HB2 -0.39 0.26 0.17 -0.04 2.09 2.08 1sr2A4 GLU 869 HB3 -0.16 -0.07 0.04 -0.04 1.99 1.76 1sr2A4 GLU 869 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.16 1sr2A4 GLU 869 HG3 -0.13 0.01 0.10 -0.04 2.34 2.29 1sr2A4 LYS 870 H -0.23 0.19 -0.64 -0.55 8.42 7.18 1sr2A4 LYS 870 HA -0.60 0.02 0.30 -0.75 4.32 3.28 1sr2A4 LYS 870 HB2 -0.24 0.21 0.09 -0.04 1.87 1.89 1sr2A4 LYS 870 HB3 -0.47 -0.11 0.23 -0.04 1.79 1.40 1sr2A4 LYS 870 HG2 -0.42 0.21 -0.16 -0.04 1.46 1.04 1sr2A4 LYS 870 HG3 -0.28 -0.01 -0.11 -0.04 1.46 1.02 1sr2A4 LYS 870 HD2 -0.48 -0.05 0.05 -0.04 1.69 1.17 1sr2A4 LYS 870 HD3 -1.72 -0.04 0.06 -0.04 1.68 -0.06 1sr2A4 LYS 870 HE2 -0.28 -0.10 0.03 -0.04 2.99 2.59 1sr2A4 LYS 870 HE3 -0.26 0.10 0.01 -0.04 2.99 2.79 1sr2A4 ASP 871 H -0.09 0.62 -0.01 -0.55 8.40 8.37 1sr2A4 ASP 871 HA -0.00 0.19 0.90 -0.75 4.63 4.97 1sr2A4 ASP 871 HB2 -0.04 0.11 -0.00 -0.04 2.71 2.74 1sr2A4 ASP 871 HB3 -0.01 -0.10 0.20 -0.04 2.70 2.75 1sr2A4 VAL 872 H 0.09 0.35 0.06 -0.55 8.24 8.19 1sr2A4 VAL 872 HA 0.19 0.05 0.33 -0.75 4.13 3.95 1sr2A4 VAL 872 HB 0.09 0.03 0.12 -0.04 2.12 2.31 1sr2A4 VAL 872 HG13 0.07 0.00 0.00 -0.04 0.97 1.00 1sr2A4 VAL 872 HG23 0.23 0.03 0.07 -0.04 0.95 1.24 1sr2A4 PRO 873 HA 0.07 0.08 0.38 -0.51 4.44 4.46 1sr2A4 PRO 873 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 1sr2A4 PRO 873 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1sr2A4 PRO 873 HG2 0.04 0.08 0.05 -0.04 2.03 2.16 1sr2A4 PRO 873 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 1sr2A4 PRO 873 HD2 0.05 0.05 -0.00 -0.04 3.68 3.73 1sr2A4 PRO 873 HD3 0.06 0.15 0.16 -0.04 3.65 3.98 1sr2A4 GLY 874 H 0.05 0.16 -0.41 -0.55 8.43 7.69 1sr2A4 GLY 874 HA2 0.11 0.04 0.44 -0.51 4.01 4.09 1sr2A4 GLY 874 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 1sr2A4 ILE 875 H 0.07 0.51 -0.17 -0.55 8.25 8.11 1sr2A4 ILE 875 HA 0.04 0.01 0.40 -0.75 4.18 3.88 1sr2A4 ILE 875 HB 0.09 0.16 0.17 -0.04 1.89 2.28 1sr2A4 ILE 875 HG12 0.11 0.39 -0.02 -0.04 1.49 1.93 1sr2A4 ILE 875 HG13 0.19 -0.05 -0.10 -0.04 1.21 1.21 1sr2A4 ILE 875 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1sr2A4 ILE 875 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1sr2A4 GLU 876 H 0.11 0.54 -0.06 -0.55 8.60 8.63 1sr2A4 GLU 876 HA 0.18 0.02 0.33 -0.75 4.29 4.07 1sr2A4 GLU 876 HB2 0.17 0.03 -0.03 -0.04 2.09 2.22 1sr2A4 GLU 876 HB3 0.33 -0.00 0.06 -0.04 1.99 2.34 1sr2A4 GLU 876 HG2 0.13 0.02 0.02 -0.04 2.34 2.48 1sr2A4 GLU 876 HG3 0.11 0.03 0.17 -0.04 2.34 2.61 1sr2A4 LYS 877 H 0.12 0.49 -0.28 -0.55 8.42 8.20 1sr2A4 LYS 877 HA 0.08 0.03 0.43 -0.75 4.32 4.10 1sr2A4 LYS 877 HB2 0.09 -0.00 0.09 -0.04 1.87 2.01 1sr2A4 LYS 877 HB3 0.16 0.11 0.20 -0.04 1.79 2.22 1sr2A4 LYS 877 HG2 0.11 -0.01 -0.03 -0.04 1.46 1.48 1sr2A4 LYS 877 HG3 0.06 0.00 -0.33 -0.04 1.46 1.15 1sr2A4 LYS 877 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1sr2A4 LYS 877 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 1sr2A4 LYS 877 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1sr2A4 LYS 877 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1sr2A4 TYR 878 H 0.23 0.64 -0.10 -0.55 8.29 8.51 1sr2A4 TYR 878 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1sr2A4 TYR 878 HB2 -0.01 0.23 0.17 -0.04 3.06 3.41 1sr2A4 TYR 878 HB3 -0.02 -0.03 -0.03 -0.04 2.98 2.85 1sr2A4 TYR 878 HD2 -0.00 0.07 0.01 -0.04 7.15 7.18 1sr2A4 TYR 878 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.80 1sr2A4 ILE 879 H -0.02 0.69 -0.10 -0.55 8.25 8.27 1sr2A4 ILE 879 HA -0.11 0.03 0.52 -0.75 4.18 3.87 1sr2A4 ILE 879 HB -0.73 0.09 0.10 -0.04 1.89 1.31 1sr2A4 ILE 879 HG12 -0.14 -0.06 -0.04 -0.04 1.49 1.21 1sr2A4 ILE 879 HG13 -0.10 0.22 0.04 -0.04 1.21 1.32 1sr2A4 ILE 879 HG23 -0.70 -0.03 -0.10 -0.04 0.93 0.06 1sr2A4 ILE 879 HD13 -0.17 -0.03 -0.23 -0.04 0.88 0.40 1sr2A4 SER 880 H -0.12 0.54 -0.21 -0.55 8.46 8.13 1sr2A4 SER 880 HA 0.01 0.04 0.52 -0.75 4.49 4.31 1sr2A4 SER 880 HB2 0.07 -0.05 0.04 -0.04 3.95 3.97 1sr2A4 SER 880 HB3 0.21 0.01 0.12 -0.04 3.93 4.22 1sr2A4 ASP 881 H -0.06 0.43 -0.29 -0.55 8.40 7.95 1sr2A4 ASP 881 HA -0.03 0.04 0.54 -0.75 4.63 4.43 1sr2A4 ASP 881 HB2 -0.22 0.15 0.24 -0.04 2.71 2.84 1sr2A4 ASP 881 HB3 -0.23 -0.02 -0.03 -0.04 2.70 2.38 1sr2A4 ILE 882 H -0.04 0.60 -0.18 -0.55 8.25 8.09 1sr2A4 ILE 882 HA 0.06 0.02 0.59 -0.75 4.18 4.09 1sr2A4 ILE 882 HB 0.02 0.20 0.23 -0.04 1.89 2.29 1sr2A4 ILE 882 HG12 0.34 -0.06 0.05 -0.04 1.49 1.77 1sr2A4 ILE 882 HG13 0.05 -0.02 0.05 -0.04 1.21 1.25 1sr2A4 ILE 882 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1sr2A4 ILE 882 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1sr2A4 ASP 883 H 0.01 0.32 -0.47 -0.55 8.40 7.71 1sr2A4 ASP 883 HA 0.05 0.02 0.42 -0.75 4.63 4.37 1sr2A4 ASP 883 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 1sr2A4 ASP 883 HB3 0.03 0.08 0.26 -0.04 2.70 3.03 1sr2A4 SER 884 H 0.04 0.70 -0.03 -0.55 8.46 8.63 1sr2A4 SER 884 HA 0.03 0.03 0.42 -0.75 4.49 4.22 1sr2A4 SER 884 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 1sr2A4 SER 884 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 1sr2A4 TYR 885 H 0.16 0.33 -0.59 -0.55 8.29 7.64 1sr2A4 TYR 885 HA -0.01 0.02 0.44 -0.75 4.56 4.25 1sr2A4 TYR 885 HB2 -0.02 0.22 0.20 -0.04 3.06 3.42 1sr2A4 TYR 885 HB3 0.03 0.16 0.18 -0.04 2.98 3.31 1sr2A4 TYR 885 HD2 -0.11 0.05 -0.03 -0.04 7.15 7.02 1sr2A4 TYR 885 HE2 -0.34 -0.02 -0.05 -0.04 6.85 6.40 1sr2A4 VAL 886 H 0.19 0.57 -0.10 -0.55 8.24 8.35 1sr2A4 VAL 886 HA 0.10 -0.02 0.32 -0.75 4.13 3.78 1sr2A4 VAL 886 HB 0.14 0.24 0.20 -0.04 2.12 2.65 1sr2A4 VAL 886 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.67 1sr2A4 VAL 886 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1sr2A4 LYS 887 H 0.03 0.72 -0.18 -0.55 8.42 8.43 1sr2A4 LYS 887 HA -0.01 -0.03 0.36 -0.75 4.32 3.89 1sr2A4 LYS 887 HB2 0.02 0.23 0.15 -0.04 1.87 2.23 1sr2A4 LYS 887 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1sr2A4 LYS 887 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 1sr2A4 LYS 887 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1sr2A4 LYS 887 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1sr2A4 LYS 887 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1sr2A4 LYS 887 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.91 1sr2A4 LYS 887 HE3 0.01 0.06 -0.08 -0.04 2.99 2.93 1sr2A4 SER 888 H -0.02 0.47 -0.29 -0.55 8.46 8.08 1sr2A4 SER 888 HA -0.01 0.05 0.44 -0.75 4.49 4.21 1sr2A4 SER 888 HB2 -0.09 0.03 0.08 -0.04 3.95 3.93 1sr2A4 SER 888 HB3 -0.03 -0.09 0.08 -0.04 3.93 3.84 1sr2A4 LEU 889 H -0.05 0.28 -0.32 -0.55 8.37 7.73 1sr2A4 LEU 889 HA -0.02 -0.07 0.43 -0.75 4.35 3.94 1sr2A4 LEU 889 HB2 0.14 0.07 0.18 -0.04 1.64 1.99 1sr2A4 LEU 889 HB3 0.25 -0.09 -0.03 -0.04 1.64 1.73 1sr2A4 LEU 889 HG -0.43 0.24 -0.01 -0.04 1.64 1.39 1sr2A4 LEU 889 HD13 -0.16 -0.04 -0.11 -0.04 0.93 0.58 1sr2A4 LEU 889 HD23 -0.19 -0.04 -0.01 -0.04 0.89 0.61 1sr2A4 LEU 890 H 0.05 0.63 -0.05 -0.55 8.37 8.45 1sr2A4 LEU 890 HA 0.21 0.14 0.59 -0.75 4.35 4.54 1sr2A4 LEU 890 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.62 1sr2A4 LEU 890 HB3 -0.06 -0.07 -0.02 -0.04 1.64 1.45 1sr2A4 LEU 890 HG -0.07 0.50 0.13 -0.04 1.64 2.16 1sr2A4 LEU 890 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1sr2A4 LEU 890 HD23 -0.56 -0.05 -0.07 -0.04 0.89 0.17