============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -22.341 -0.465 22.451 -99.200 -91.000 HIS 34 0.900 15.258 -2.530 6.291 -99.200 -91.000 HIS 38 0.900 19.225 -2.712 9.519 -99.200 -91.000 TYR 48 0.840 14.942 2.762 -2.433 -99.200 -91.000 PHE 63 1.000 -6.132 6.266 5.897 -99.200 -91.000 HIS 130 0.900 -25.409 -3.155 -3.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u89A5 GLY 751 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 1u89A5 GLY 751 HA3 0.02 -0.06 0.15 -0.51 4.01 3.60 1u89A5 SER 752 H 0.02 0.13 0.00 -0.55 8.46 8.07 1u89A5 SER 752 HA 0.01 0.17 0.48 -0.75 4.49 4.40 1u89A5 SER 752 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 1u89A5 SER 752 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1u89A5 HIS 753 H 0.05 0.45 -0.89 -0.55 8.41 7.48 1u89A5 HIS 753 HA 0.00 0.01 0.26 -0.75 4.63 4.14 1u89A5 HIS 753 HB2 0.00 -0.01 -0.27 -0.04 3.26 2.94 1u89A5 HIS 753 HB3 0.00 -0.06 0.19 -0.04 3.20 3.28 1u89A5 HIS 753 HD2 0.00 -0.12 0.03 -0.04 6.97 6.84 1u89A5 HIS 753 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 1u89A5 MET 754 H 0.09 0.09 -0.07 -0.55 8.47 8.04 1u89A5 MET 754 HA 0.03 0.14 0.40 -0.75 4.52 4.32 1u89A5 MET 754 HB2 0.03 0.00 0.03 -0.04 2.15 2.16 1u89A5 MET 754 HB3 0.03 -0.02 0.07 -0.04 2.03 2.07 1u89A5 MET 754 HG2 0.01 0.02 -0.28 -0.04 2.63 2.34 1u89A5 MET 754 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 1u89A5 MET 754 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 1u89A5 GLN 755 H 0.03 0.04 -0.22 -0.55 8.47 7.77 1u89A5 GLN 755 HA -0.04 0.16 0.86 -0.75 4.36 4.58 1u89A5 GLN 755 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 1u89A5 GLN 755 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1u89A5 GLN 755 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 1u89A5 GLN 755 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.27 1u89A5 GLN 755 HE21 -0.02 -0.00 0.07 -0.04 6.97 6.97 1u89A5 GLN 755 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1u89A5 ALA 756 H -0.08 0.16 0.12 -0.55 8.40 8.05 1u89A5 ALA 756 HA -0.10 0.05 0.30 -0.75 4.34 3.84 1u89A5 ALA 756 HB3 -0.15 0.04 -0.00 -0.04 1.41 1.26 1u89A5 ALA 757 H -0.10 0.04 -0.23 -0.55 8.40 7.56 1u89A5 ALA 757 HA -0.11 0.10 0.54 -0.75 4.34 4.10 1u89A5 ALA 757 HB3 -0.00 0.12 0.04 -0.04 1.41 1.53 1u89A5 THR 758 H 0.02 0.14 0.20 -0.55 8.28 8.10 1u89A5 THR 758 HA -0.00 0.24 0.88 -0.75 4.39 4.75 1u89A5 THR 758 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 1u89A5 THR 758 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.21 1u89A5 GLU 759 H 0.03 0.04 0.03 -0.55 8.60 8.15 1u89A5 GLU 759 HA 0.02 0.13 0.42 -0.75 4.29 4.11 1u89A5 GLU 759 HB2 0.03 -0.01 0.24 -0.04 2.09 2.31 1u89A5 GLU 759 HB3 0.03 0.03 0.11 -0.04 1.99 2.11 1u89A5 GLU 759 HG2 0.04 -0.01 0.11 -0.04 2.34 2.44 1u89A5 GLU 759 HG3 0.05 0.10 0.10 -0.04 2.34 2.54 1u89A5 ASP 760 H 0.01 0.71 -0.22 -0.55 8.40 8.36 1u89A5 ASP 760 HA 0.01 0.09 0.92 -0.75 4.63 4.90 1u89A5 ASP 760 HB2 0.01 0.02 -0.13 -0.04 2.71 2.56 1u89A5 ASP 760 HB3 0.00 0.06 0.01 -0.04 2.70 2.74 1u89A5 GLY 761 H 0.01 0.09 0.08 -0.55 8.43 8.07 1u89A5 GLY 761 HA2 0.01 0.33 0.85 -0.51 4.01 4.69 1u89A5 GLY 761 HA3 0.01 -0.10 0.36 -0.51 4.01 3.78 1u89A5 GLN 762 H 0.01 0.08 0.23 -0.55 8.47 8.24 1u89A5 GLN 762 HA 0.01 0.25 0.94 -0.75 4.36 4.80 1u89A5 GLN 762 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 1u89A5 GLN 762 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 1u89A5 GLN 762 HG2 0.00 -0.04 0.10 -0.04 2.40 2.42 1u89A5 GLN 762 HG3 0.01 0.06 -0.01 -0.04 2.39 2.41 1u89A5 GLN 762 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1u89A5 GLN 762 HE22 0.01 0.35 -0.20 -0.04 7.69 7.81 1u89A5 LEU 763 H 0.01 -0.00 0.19 -0.55 8.37 8.02 1u89A5 LEU 763 HA 0.00 0.17 0.39 -0.75 4.35 4.15 1u89A5 LEU 763 HB2 0.01 -0.07 0.21 -0.04 1.64 1.74 1u89A5 LEU 763 HB3 0.01 0.10 0.00 -0.04 1.64 1.71 1u89A5 LEU 763 HG 0.01 0.09 -0.00 -0.04 1.64 1.70 1u89A5 LEU 763 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 1u89A5 LEU 763 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 1u89A5 LEU 764 H 0.02 0.06 -0.06 -0.55 8.37 7.84 1u89A5 LEU 764 HA 0.04 0.16 0.50 -0.75 4.35 4.29 1u89A5 LEU 764 HB2 0.03 -0.04 0.08 -0.04 1.64 1.66 1u89A5 LEU 764 HB3 0.03 0.09 -0.09 -0.04 1.64 1.63 1u89A5 LEU 764 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 1u89A5 LEU 764 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 1u89A5 LEU 764 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 1u89A5 ARG 765 H 0.02 -0.06 -0.34 -0.55 8.46 7.52 1u89A5 ARG 765 HA 0.02 0.12 0.35 -0.75 4.34 4.07 1u89A5 ARG 765 HB2 0.01 -0.13 0.05 -0.04 1.90 1.80 1u89A5 ARG 765 HB3 0.01 0.11 0.07 -0.04 1.80 1.94 1u89A5 ARG 765 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 1u89A5 ARG 765 HG3 0.01 -0.02 0.03 -0.04 1.67 1.66 1u89A5 ARG 765 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1u89A5 ARG 765 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1u89A5 GLY 766 H 0.01 0.28 -0.24 -0.55 8.43 7.93 1u89A5 GLY 766 HA2 0.00 0.13 0.54 -0.51 4.01 4.17 1u89A5 GLY 766 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 1u89A5 VAL 767 H -0.01 0.38 0.07 -0.55 8.24 8.13 1u89A5 VAL 767 HA -0.04 0.02 0.34 -0.75 4.13 3.69 1u89A5 VAL 767 HB -0.05 0.15 0.10 -0.04 2.12 2.28 1u89A5 VAL 767 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 1u89A5 VAL 767 HG23 -0.02 0.00 0.03 -0.04 0.95 0.91 1u89A5 GLY 768 H 0.01 0.26 -0.15 -0.55 8.43 8.01 1u89A5 GLY 768 HA2 0.10 0.01 0.37 -0.51 4.01 3.97 1u89A5 GLY 768 HA3 0.09 0.19 0.36 -0.51 4.01 4.14 1u89A5 ALA 769 H 0.03 0.32 -0.40 -0.55 8.40 7.81 1u89A5 ALA 769 HA 0.05 0.02 0.40 -0.75 4.34 4.05 1u89A5 ALA 769 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1u89A5 ALA 770 H 0.00 0.49 -0.22 -0.55 8.40 8.13 1u89A5 ALA 770 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1u89A5 ALA 770 HB3 -0.02 0.07 -0.02 -0.04 1.41 1.39 1u89A5 ALA 771 H -0.04 0.82 -0.03 -0.55 8.40 8.60 1u89A5 ALA 771 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 1u89A5 ALA 771 HB3 -0.43 0.05 0.08 -0.04 1.41 1.07 1u89A5 THR 772 H 0.16 0.60 -0.13 -0.55 8.28 8.37 1u89A5 THR 772 HA 0.21 -0.01 0.41 -0.75 4.39 4.26 1u89A5 THR 772 HB 0.09 0.10 0.09 -0.04 4.32 4.56 1u89A5 THR 772 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1u89A5 ALA 773 H 0.05 0.44 -0.42 -0.55 8.40 7.93 1u89A5 ALA 773 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 1u89A5 ALA 773 HB3 0.01 0.09 0.16 -0.04 1.41 1.63 1u89A5 VAL 774 H 0.03 0.54 -0.16 -0.55 8.24 8.10 1u89A5 VAL 774 HA 0.01 0.01 0.43 -0.75 4.13 3.82 1u89A5 VAL 774 HB 0.02 0.16 0.14 -0.04 2.12 2.40 1u89A5 VAL 774 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 1u89A5 VAL 774 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1u89A5 THR 775 H 0.07 0.49 -0.20 -0.55 8.28 8.10 1u89A5 THR 775 HA 0.06 -0.01 0.38 -0.75 4.39 4.07 1u89A5 THR 775 HB 0.07 0.10 0.11 -0.04 4.32 4.56 1u89A5 THR 775 HG23 0.06 -0.02 0.01 -0.04 1.22 1.23 1u89A5 GLN 776 H 0.04 0.70 -0.10 -0.55 8.47 8.57 1u89A5 GLN 776 HA 0.02 0.01 0.42 -0.75 4.36 4.06 1u89A5 GLN 776 HB2 0.03 0.20 0.19 -0.04 2.15 2.52 1u89A5 GLN 776 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1u89A5 GLN 776 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1u89A5 GLN 776 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 1u89A5 GLN 776 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1u89A5 GLN 776 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1u89A5 ALA 777 H 0.02 0.69 -0.12 -0.55 8.40 8.45 1u89A5 ALA 777 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1u89A5 ALA 777 HB3 0.00 0.08 0.01 -0.04 1.41 1.46 1u89A5 LEU 778 H 0.02 0.70 -0.15 -0.55 8.37 8.39 1u89A5 LEU 778 HA 0.02 -0.00 0.49 -0.75 4.35 4.10 1u89A5 LEU 778 HB2 0.02 0.09 0.14 -0.04 1.64 1.86 1u89A5 LEU 778 HB3 0.03 0.11 0.14 -0.04 1.64 1.87 1u89A5 LEU 778 HG 0.03 -0.10 0.04 -0.04 1.64 1.57 1u89A5 LEU 778 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1u89A5 LEU 778 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 1u89A5 ASN 779 H 0.03 0.54 -0.14 -0.55 8.53 8.41 1u89A5 ASN 779 HA 0.04 -0.03 0.44 -0.75 4.76 4.45 1u89A5 ASN 779 HB2 0.03 0.19 0.21 -0.04 2.88 3.27 1u89A5 ASN 779 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 1u89A5 ASN 779 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 1u89A5 ASN 779 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.67 1u89A5 GLU 780 H 0.02 0.52 -0.31 -0.55 8.60 8.28 1u89A5 GLU 780 HA 0.03 0.01 0.46 -0.75 4.29 4.04 1u89A5 GLU 780 HB2 0.01 0.23 0.27 -0.04 2.09 2.55 1u89A5 GLU 780 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 1u89A5 GLU 780 HG2 0.01 0.16 0.03 -0.04 2.34 2.50 1u89A5 GLU 780 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.19 1u89A5 LEU 781 H 0.04 0.58 -0.10 -0.55 8.37 8.34 1u89A5 LEU 781 HA 0.15 0.03 0.36 -0.75 4.35 4.14 1u89A5 LEU 781 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 1u89A5 LEU 781 HB3 0.04 0.10 0.19 -0.04 1.64 1.94 1u89A5 LEU 781 HG 0.13 -0.05 -0.15 -0.04 1.64 1.53 1u89A5 LEU 781 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1u89A5 LEU 781 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1u89A5 LEU 782 H 0.07 0.70 -0.08 -0.55 8.37 8.51 1u89A5 LEU 782 HA 0.09 -0.03 0.31 -0.75 4.35 3.97 1u89A5 LEU 782 HB2 0.05 0.14 0.20 -0.04 1.64 1.99 1u89A5 LEU 782 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 1u89A5 LEU 782 HG 0.07 0.00 0.02 -0.04 1.64 1.69 1u89A5 LEU 782 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.86 1u89A5 LEU 782 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1u89A5 GLN 783 H 0.07 0.56 -0.07 -0.55 8.47 8.48 1u89A5 GLN 783 HA 0.05 -0.00 0.35 -0.75 4.36 4.00 1u89A5 GLN 783 HB2 0.05 -0.05 0.08 -0.04 2.15 2.19 1u89A5 GLN 783 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1u89A5 GLN 783 HG2 0.08 0.24 0.14 -0.04 2.40 2.82 1u89A5 GLN 783 HG3 0.09 -0.04 -0.22 -0.04 2.39 2.18 1u89A5 GLN 783 HE21 0.04 0.31 -0.25 -0.04 6.97 7.03 1u89A5 GLN 783 HE22 0.03 -0.08 -0.09 -0.04 7.69 7.50 1u89A5 HIS 784 H 0.16 0.33 -0.53 -0.55 8.41 7.83 1u89A5 HIS 784 HA 0.13 0.02 0.46 -0.75 4.63 4.49 1u89A5 HIS 784 HB2 -0.01 -0.07 0.07 -0.04 3.26 3.21 1u89A5 HIS 784 HB3 0.02 0.24 0.24 -0.04 3.20 3.65 1u89A5 HIS 784 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1u89A5 HIS 784 HE1 -0.10 -0.00 -0.04 -0.04 7.75 7.56 1u89A5 VAL 785 H 0.01 0.72 0.01 -0.55 8.24 8.43 1u89A5 VAL 785 HA -0.35 0.21 0.29 -0.75 4.13 3.53 1u89A5 VAL 785 HB 0.07 0.05 0.10 -0.04 2.12 2.30 1u89A5 VAL 785 HG13 0.13 -0.05 -0.24 -0.04 0.97 0.77 1u89A5 VAL 785 HG23 0.13 0.00 0.00 -0.04 0.95 1.05 1u89A5 LYS 786 H 0.00 0.47 -0.23 -0.55 8.42 8.11 1u89A5 LYS 786 HA -0.02 -0.04 0.28 -0.75 4.32 3.79 1u89A5 LYS 786 HB2 0.01 0.12 0.04 -0.04 1.87 1.99 1u89A5 LYS 786 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1u89A5 LYS 786 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1u89A5 LYS 786 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 1u89A5 LYS 786 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1u89A5 LYS 786 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.57 1u89A5 LYS 786 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1u89A5 LYS 786 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1u89A5 ALA 787 H -0.00 0.25 -0.53 -0.55 8.40 7.57 1u89A5 ALA 787 HA -0.09 0.11 0.72 -0.75 4.34 4.32 1u89A5 ALA 787 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.38 1u89A5 HIS 788 H -0.03 0.48 -0.11 -0.55 8.41 8.20 1u89A5 HIS 788 HA -0.04 0.08 0.95 -0.75 4.63 4.87 1u89A5 HIS 788 HB2 -0.31 0.05 0.18 -0.04 3.26 3.13 1u89A5 HIS 788 HB3 0.01 -0.15 0.11 -0.04 3.20 3.13 1u89A5 HIS 788 HD2 0.02 0.18 0.07 -0.04 6.97 7.20 1u89A5 HIS 788 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.67 1u89A5 ALA 789 H -0.02 0.16 0.01 -0.55 8.40 8.00 1u89A5 ALA 789 HA 0.00 0.21 0.78 -0.75 4.34 4.58 1u89A5 ALA 789 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.42 1u89A5 THR 790 H 0.02 0.08 0.09 -0.55 8.28 7.92 1u89A5 THR 790 HA 0.02 0.11 0.92 -0.75 4.39 4.68 1u89A5 THR 790 HB 0.03 0.16 0.20 -0.04 4.32 4.67 1u89A5 THR 790 HG23 0.04 -0.04 -0.02 -0.04 1.22 1.16 1u89A5 GLY 791 H -0.00 0.31 -0.07 -0.55 8.43 8.12 1u89A5 GLY 791 HA2 -0.00 0.17 0.42 -0.51 4.01 4.08 1u89A5 GLY 791 HA3 -0.01 -0.07 0.35 -0.51 4.01 3.78 1u89A5 ALA 792 H -0.02 0.12 0.16 -0.55 8.40 8.12 1u89A5 ALA 792 HA -0.02 0.14 0.53 -0.75 4.34 4.25 1u89A5 ALA 792 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1u89A5 GLY 793 H -0.03 -0.12 -0.12 -0.55 8.43 7.61 1u89A5 GLY 793 HA2 -0.03 0.27 0.78 -0.51 4.01 4.52 1u89A5 GLY 793 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1u89A5 PRO 794 HA -0.03 0.32 0.44 -0.51 4.44 4.65 1u89A5 PRO 794 HB2 -0.06 -0.07 0.05 -0.04 2.28 2.16 1u89A5 PRO 794 HB3 -0.03 0.06 -0.03 -0.04 2.02 1.98 1u89A5 PRO 794 HG2 -0.06 -0.04 0.07 -0.04 2.03 1.95 1u89A5 PRO 794 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 1u89A5 PRO 794 HD2 -0.08 0.47 0.10 -0.04 3.68 4.12 1u89A5 PRO 794 HD3 -0.05 0.07 0.19 -0.04 3.65 3.82 1u89A5 ALA 795 H -0.03 0.40 -0.38 -0.55 8.40 7.84 1u89A5 ALA 795 HA -0.00 -0.09 0.11 -0.75 4.34 3.60 1u89A5 ALA 795 HB3 0.11 0.07 0.00 -0.04 1.41 1.55 1u89A5 GLY 796 H -0.07 -0.06 -0.29 -0.55 8.43 7.47 1u89A5 GLY 796 HA2 -0.10 -0.02 0.26 -0.51 4.01 3.64 1u89A5 GLY 796 HA3 -0.17 0.14 0.72 -0.51 4.01 4.20 1u89A5 ARG 797 H -0.48 0.28 0.09 -0.55 8.46 7.80 1u89A5 ARG 797 HA -0.43 0.14 0.21 -0.75 4.34 3.51 1u89A5 ARG 797 HB2 -0.12 -0.22 0.11 -0.04 1.90 1.62 1u89A5 ARG 797 HB3 -0.14 0.29 0.30 -0.04 1.80 2.21 1u89A5 ARG 797 HG2 -0.13 -0.05 -0.35 -0.04 1.67 1.11 1u89A5 ARG 797 HG3 -0.10 -0.07 -0.08 -0.04 1.67 1.39 1u89A5 ARG 797 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1u89A5 ARG 797 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 1u89A5 TYR 798 H -0.20 0.26 0.08 -0.55 8.29 7.87 1u89A5 TYR 798 HA 0.01 0.21 0.74 -0.75 4.56 4.76 1u89A5 TYR 798 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 1u89A5 TYR 798 HB3 0.01 0.02 0.20 -0.04 2.98 3.16 1u89A5 TYR 798 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 1u89A5 TYR 798 HE2 0.01 0.05 -0.14 -0.04 6.85 6.73 1u89A5 ASP 799 H -0.01 0.21 -0.04 -0.55 8.40 8.01 1u89A5 ASP 799 HA 0.05 0.12 0.29 -0.75 4.63 4.34 1u89A5 ASP 799 HB2 -0.00 0.07 0.12 -0.04 2.71 2.85 1u89A5 ASP 799 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1u89A5 GLN 800 H 0.03 0.12 -0.14 -0.55 8.47 7.94 1u89A5 GLN 800 HA 0.02 0.13 0.45 -0.75 4.36 4.21 1u89A5 GLN 800 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 1u89A5 GLN 800 HB3 0.03 0.04 -0.02 -0.04 2.02 2.03 1u89A5 GLN 800 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1u89A5 GLN 800 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 1u89A5 GLN 800 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1u89A5 GLN 800 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 1u89A5 ALA 801 H 0.07 0.05 -0.38 -0.55 8.40 7.60 1u89A5 ALA 801 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1u89A5 ALA 801 HB3 0.08 0.05 0.10 -0.04 1.41 1.59 1u89A5 THR 802 H 0.08 0.70 0.02 -0.55 8.28 8.53 1u89A5 THR 802 HA 0.04 0.03 0.43 -0.75 4.39 4.13 1u89A5 THR 802 HB 0.05 0.00 -0.04 -0.04 4.32 4.30 1u89A5 THR 802 HG23 0.07 -0.01 0.01 -0.04 1.22 1.26 1u89A5 ASP 803 H 0.04 0.39 -0.35 -0.55 8.40 7.93 1u89A5 ASP 803 HA 0.03 0.03 0.42 -0.75 4.63 4.35 1u89A5 ASP 803 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 1u89A5 ASP 803 HB3 0.03 0.16 0.21 -0.04 2.70 3.05 1u89A5 THR 804 H 0.03 0.51 -0.15 -0.55 8.28 8.11 1u89A5 THR 804 HA 0.02 0.01 0.34 -0.75 4.39 4.01 1u89A5 THR 804 HB 0.02 0.08 0.16 -0.04 4.32 4.54 1u89A5 THR 804 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.17 1u89A5 ILE 805 H 0.02 0.53 -0.15 -0.55 8.25 8.10 1u89A5 ILE 805 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1u89A5 ILE 805 HB 0.02 0.12 0.16 -0.04 1.89 2.16 1u89A5 ILE 805 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 1u89A5 ILE 805 HG13 0.01 -0.06 0.00 -0.04 1.21 1.12 1u89A5 ILE 805 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.71 1u89A5 ILE 805 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 1u89A5 LEU 806 H 0.03 0.58 -0.14 -0.55 8.37 8.29 1u89A5 LEU 806 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 1u89A5 LEU 806 HB2 0.03 0.15 0.22 -0.04 1.64 2.01 1u89A5 LEU 806 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 1u89A5 LEU 806 HG 0.04 0.01 0.04 -0.04 1.64 1.69 1u89A5 LEU 806 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1u89A5 LEU 806 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1u89A5 THR 807 H 0.03 0.76 -0.09 -0.55 8.28 8.42 1u89A5 THR 807 HA 0.04 0.00 0.40 -0.75 4.39 4.08 1u89A5 THR 807 HB 0.02 0.08 0.13 -0.04 4.32 4.51 1u89A5 THR 807 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 1u89A5 VAL 808 H 0.02 0.65 -0.13 -0.55 8.24 8.23 1u89A5 VAL 808 HA 0.01 -0.00 0.37 -0.75 4.13 3.75 1u89A5 VAL 808 HB 0.01 0.10 0.22 -0.04 2.12 2.41 1u89A5 VAL 808 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.71 1u89A5 VAL 808 HG23 0.00 -0.03 -0.00 -0.04 0.95 0.88 1u89A5 THR 809 H 0.02 0.82 0.05 -0.55 8.28 8.62 1u89A5 THR 809 HA -0.06 -0.01 0.39 -0.75 4.39 3.95 1u89A5 THR 809 HB 0.08 0.05 0.02 -0.04 4.32 4.42 1u89A5 THR 809 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.19 1u89A5 GLU 810 H 0.08 0.61 -0.27 -0.55 8.60 8.47 1u89A5 GLU 810 HA 0.45 0.00 0.47 -0.75 4.29 4.46 1u89A5 GLU 810 HB2 0.12 0.01 0.12 -0.04 2.09 2.29 1u89A5 GLU 810 HB3 0.08 0.12 0.18 -0.04 1.99 2.33 1u89A5 GLU 810 HG2 0.07 -0.00 -0.09 -0.04 2.34 2.27 1u89A5 GLU 810 HG3 0.13 -0.07 0.07 -0.04 2.34 2.43 1u89A5 ASN 811 H 0.05 0.56 -0.21 -0.55 8.53 8.39 1u89A5 ASN 811 HA 0.05 0.00 0.45 -0.75 4.76 4.51 1u89A5 ASN 811 HB2 0.01 0.23 0.25 -0.04 2.88 3.32 1u89A5 ASN 811 HB3 0.01 -0.10 0.01 -0.04 2.79 2.66 1u89A5 ASN 811 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1u89A5 ASN 811 HD22 0.01 -0.05 -0.06 -0.04 7.74 7.60 1u89A5 ILE 812 H -0.05 0.43 -0.39 -0.55 8.25 7.69 1u89A5 ILE 812 HA -0.06 -0.00 0.40 -0.75 4.18 3.76 1u89A5 ILE 812 HB -0.28 0.25 0.14 -0.04 1.89 1.97 1u89A5 ILE 812 HG12 -0.09 -0.00 0.04 -0.04 1.49 1.40 1u89A5 ILE 812 HG13 -0.06 -0.03 -0.02 -0.04 1.21 1.06 1u89A5 ILE 812 HG23 -0.21 -0.02 -0.07 -0.04 0.93 0.58 1u89A5 ILE 812 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.61 1u89A5 PHE 813 H 0.00 0.36 -0.36 -0.55 8.34 7.78 1u89A5 PHE 813 HA 0.00 0.03 0.51 -0.75 4.62 4.41 1u89A5 PHE 813 HB2 0.00 0.25 0.18 -0.04 3.15 3.54 1u89A5 PHE 813 HB3 0.00 -0.03 0.03 -0.04 3.06 3.02 1u89A5 PHE 813 HD2 0.00 -0.00 0.07 -0.04 7.28 7.31 1u89A5 PHE 813 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1u89A5 PHE 813 HZ 0.00 -0.06 -0.13 -0.04 7.32 7.10 1u89A5 SER 814 H 0.12 0.27 -0.25 -0.55 8.46 8.06 1u89A5 SER 814 HA 0.07 0.10 0.57 -0.75 4.49 4.47 1u89A5 SER 814 HB2 0.04 0.02 0.00 -0.04 3.95 3.96 1u89A5 SER 814 HB3 0.04 -0.04 0.09 -0.04 3.93 3.98 1u89A5 SER 815 H 0.02 0.38 -0.18 -0.55 8.46 8.13 1u89A5 SER 815 HA 0.01 0.10 0.52 -0.75 4.49 4.37 1u89A5 SER 815 HB2 -0.01 -0.16 0.05 -0.04 3.95 3.78 1u89A5 SER 815 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1u89A5 MET 816 H 0.01 0.19 -0.57 -0.55 8.47 7.56 1u89A5 MET 816 HA -0.02 -0.11 0.34 -0.75 4.52 3.97 1u89A5 MET 816 HB2 0.03 0.19 0.17 -0.04 2.15 2.50 1u89A5 MET 816 HB3 0.03 -0.03 0.03 -0.04 2.03 2.02 1u89A5 MET 816 HG2 -0.01 -0.10 -0.06 -0.04 2.63 2.42 1u89A5 MET 816 HG3 -0.06 0.02 -0.00 -0.04 2.56 2.48 1u89A5 MET 816 HE3 -0.16 -0.01 -0.20 -0.04 2.10 1.68 1u89A5 GLY 817 H -0.01 0.09 0.13 -0.55 8.43 8.09 1u89A5 GLY 817 HA2 0.00 -0.04 0.36 -0.51 4.01 3.81 1u89A5 GLY 817 HA3 0.01 0.27 0.82 -0.51 4.01 4.60 1u89A5 ASP 818 H -0.00 0.81 0.07 -0.55 8.40 8.73 1u89A5 ASP 818 HA -0.00 0.16 1.01 -0.75 4.63 5.04 1u89A5 ASP 818 HB2 -0.00 0.11 0.05 -0.04 2.71 2.83 1u89A5 ASP 818 HB3 -0.00 0.07 0.27 -0.04 2.70 2.99 1u89A5 ALA 819 H -0.01 0.32 0.08 -0.55 8.40 8.24 1u89A5 ALA 819 HA -0.01 0.09 0.31 -0.75 4.34 3.98 1u89A5 ALA 819 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1u89A5 GLY 820 H -0.01 0.10 -0.14 -0.55 8.43 7.84 1u89A5 GLY 820 HA2 -0.00 0.11 0.35 -0.51 4.01 3.95 1u89A5 GLY 820 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 1u89A5 GLU 821 H -0.01 0.14 -0.16 -0.55 8.60 8.04 1u89A5 GLU 821 HA -0.01 0.06 0.49 -0.75 4.29 4.09 1u89A5 GLU 821 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 1u89A5 GLU 821 HB3 -0.01 0.12 0.07 -0.04 1.99 2.13 1u89A5 GLU 821 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1u89A5 GLU 821 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 1u89A5 MET 822 H -0.01 0.56 -0.11 -0.55 8.47 8.36 1u89A5 MET 822 HA -0.03 -0.00 0.33 -0.75 4.52 4.06 1u89A5 MET 822 HB2 -0.02 0.10 0.09 -0.04 2.15 2.28 1u89A5 MET 822 HB3 -0.03 -0.01 -0.07 -0.04 2.03 1.88 1u89A5 MET 822 HG2 -0.06 -0.02 -0.05 -0.04 2.63 2.47 1u89A5 MET 822 HG3 -0.03 0.09 -0.23 -0.04 2.56 2.35 1u89A5 MET 822 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.97 1u89A5 VAL 823 H -0.01 0.67 -0.18 -0.55 8.24 8.17 1u89A5 VAL 823 HA -0.02 0.01 0.38 -0.75 4.13 3.75 1u89A5 VAL 823 HB -0.01 0.13 0.14 -0.04 2.12 2.33 1u89A5 VAL 823 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.79 1u89A5 VAL 823 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1u89A5 ARG 824 H -0.01 0.40 -0.24 -0.55 8.46 8.05 1u89A5 ARG 824 HA -0.01 0.02 0.41 -0.75 4.34 4.00 1u89A5 ARG 824 HB2 -0.01 0.12 0.19 -0.04 1.90 2.16 1u89A5 ARG 824 HB3 -0.01 0.08 0.19 -0.04 1.80 2.03 1u89A5 ARG 824 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1u89A5 ARG 824 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 1u89A5 ARG 824 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1u89A5 ARG 824 HD3 -0.00 -0.03 -0.12 -0.04 3.22 3.02 1u89A5 GLN 825 H -0.01 0.68 -0.06 -0.55 8.47 8.53 1u89A5 GLN 825 HA -0.01 -0.00 0.42 -0.75 4.36 4.02 1u89A5 GLN 825 HB2 -0.03 0.09 0.08 -0.04 2.15 2.25 1u89A5 GLN 825 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 1u89A5 GLN 825 HG2 -0.01 0.22 0.08 -0.04 2.40 2.65 1u89A5 GLN 825 HG3 -0.01 -0.02 -0.13 -0.04 2.39 2.19 1u89A5 GLN 825 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1u89A5 GLN 825 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1u89A5 ALA 826 H -0.03 0.60 -0.22 -0.55 8.40 8.20 1u89A5 ALA 826 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 1u89A5 ALA 826 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 1u89A5 ARG 827 H -0.01 0.56 -0.33 -0.55 8.46 8.13 1u89A5 ARG 827 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1u89A5 ARG 827 HB2 -0.01 0.26 0.22 -0.04 1.90 2.33 1u89A5 ARG 827 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.70 1u89A5 ARG 827 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1u89A5 ARG 827 HG3 -0.01 0.09 0.06 -0.04 1.67 1.77 1u89A5 ARG 827 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.98 1u89A5 ARG 827 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 1u89A5 ILE 828 H -0.01 0.46 -0.11 -0.55 8.25 8.05 1u89A5 ILE 828 HA -0.00 0.02 0.48 -0.75 4.18 3.92 1u89A5 ILE 828 HB -0.00 0.11 0.16 -0.04 1.89 2.11 1u89A5 ILE 828 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1u89A5 ILE 828 HG13 -0.00 0.10 0.12 -0.04 1.21 1.38 1u89A5 ILE 828 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 1u89A5 ILE 828 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1u89A5 LEU 829 H -0.01 0.70 -0.11 -0.55 8.37 8.40 1u89A5 LEU 829 HA -0.00 -0.04 0.43 -0.75 4.35 3.98 1u89A5 LEU 829 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 1u89A5 LEU 829 HB3 -0.02 0.18 0.17 -0.04 1.64 1.93 1u89A5 LEU 829 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 1u89A5 LEU 829 HD13 -0.00 -0.03 0.09 -0.04 0.93 0.95 1u89A5 LEU 829 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1u89A5 ALA 830 H -0.01 0.60 -0.16 -0.55 8.40 8.28 1u89A5 ALA 830 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1u89A5 ALA 830 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1u89A5 GLN 831 H -0.01 0.39 -0.35 -0.55 8.47 7.96 1u89A5 GLN 831 HA -0.00 0.05 0.50 -0.75 4.36 4.15 1u89A5 GLN 831 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 1u89A5 GLN 831 HB3 -0.00 0.10 0.20 -0.04 2.02 2.28 1u89A5 GLN 831 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 1u89A5 GLN 831 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 1u89A5 GLN 831 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.80 1u89A5 GLN 831 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 1u89A5 ALA 832 H -0.00 0.76 0.04 -0.55 8.40 8.65 1u89A5 ALA 832 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1u89A5 ALA 832 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1u89A5 THR 833 H -0.01 0.76 -0.02 -0.55 8.28 8.47 1u89A5 THR 833 HA -0.01 -0.03 0.40 -0.75 4.39 3.99 1u89A5 THR 833 HB -0.01 0.09 0.02 -0.04 4.32 4.38 1u89A5 THR 833 HG23 -0.02 0.02 -0.19 -0.04 1.22 1.00 1u89A5 SER 834 H -0.01 0.41 -0.35 -0.55 8.46 7.96 1u89A5 SER 834 HA -0.02 -0.01 0.41 -0.75 4.49 4.12 1u89A5 SER 834 HB2 -0.01 0.18 0.20 -0.04 3.95 4.29 1u89A5 SER 834 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1u89A5 ASP 835 H -0.01 0.47 -0.22 -0.55 8.40 8.10 1u89A5 ASP 835 HA -0.00 0.04 0.46 -0.75 4.63 4.37 1u89A5 ASP 835 HB2 0.01 0.11 0.15 -0.04 2.71 2.93 1u89A5 ASP 835 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 1u89A5 LEU 836 H -0.02 0.56 -0.05 -0.55 8.37 8.32 1u89A5 LEU 836 HA -0.06 -0.02 0.43 -0.75 4.35 3.94 1u89A5 LEU 836 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 1u89A5 LEU 836 HB3 -0.04 0.11 0.22 -0.04 1.64 1.89 1u89A5 LEU 836 HG -0.13 0.04 -0.31 -0.04 1.64 1.20 1u89A5 LEU 836 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.74 1u89A5 LEU 836 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1u89A5 VAL 837 H -0.06 0.82 0.00 -0.55 8.24 8.46 1u89A5 VAL 837 HA -0.10 -0.02 0.39 -0.75 4.13 3.65 1u89A5 VAL 837 HB -0.04 0.08 0.13 -0.04 2.12 2.26 1u89A5 VAL 837 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.74 1u89A5 VAL 837 HG23 -0.04 0.03 0.09 -0.04 0.95 1.00 1u89A5 ASN 838 H -0.04 0.53 -0.21 -0.55 8.53 8.26 1u89A5 ASN 838 HA -0.02 -0.00 0.41 -0.75 4.76 4.39 1u89A5 ASN 838 HB2 -0.01 0.07 0.16 -0.04 2.88 3.06 1u89A5 ASN 838 HB3 -0.01 0.09 0.16 -0.04 2.79 2.99 1u89A5 ASN 838 HD21 0.01 0.04 -0.13 -0.04 7.03 6.91 1u89A5 ASN 838 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.63 1u89A5 ALA 839 H -0.05 0.51 -0.24 -0.55 8.40 8.07 1u89A5 ALA 839 HA 0.05 0.02 0.41 -0.75 4.34 4.06 1u89A5 ALA 839 HB3 0.06 0.04 0.16 -0.04 1.41 1.63 1u89A5 ILE 840 H -0.25 0.50 -0.06 -0.55 8.25 7.89 1u89A5 ILE 840 HA 0.00 0.05 0.43 -0.75 4.18 3.92 1u89A5 ILE 840 HB -0.15 0.08 0.11 -0.04 1.89 1.89 1u89A5 ILE 840 HG12 -0.77 -0.02 0.01 -0.04 1.49 0.67 1u89A5 ILE 840 HG13 -1.03 0.03 0.11 -0.04 1.21 0.28 1u89A5 ILE 840 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1u89A5 ILE 840 HD13 -0.28 -0.02 -0.07 -0.04 0.88 0.48 1u89A5 LYS 841 H -0.05 0.61 -0.13 -0.55 8.42 8.29 1u89A5 LYS 841 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 1u89A5 LYS 841 HB2 -0.02 0.07 0.11 -0.04 1.87 1.98 1u89A5 LYS 841 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 1u89A5 LYS 841 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1u89A5 LYS 841 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.37 1u89A5 LYS 841 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1u89A5 LYS 841 HD3 0.00 0.04 -0.15 -0.04 1.68 1.54 1u89A5 LYS 841 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1u89A5 LYS 841 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1u89A5 ALA 842 H 0.01 0.65 -0.18 -0.55 8.40 8.33 1u89A5 ALA 842 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1u89A5 ALA 842 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1u89A5 ASP 843 H 0.06 0.38 -0.25 -0.55 8.40 8.04 1u89A5 ASP 843 HA 0.05 0.10 0.52 -0.75 4.63 4.55 1u89A5 ASP 843 HB2 0.15 0.11 0.13 -0.04 2.71 3.06 1u89A5 ASP 843 HB3 0.13 -0.02 0.04 -0.04 2.70 2.81 1u89A5 ALA 844 H 0.05 0.61 -0.15 -0.55 8.40 8.36 1u89A5 ALA 844 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 1u89A5 ALA 844 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1u89A5 GLU 845 H 0.03 0.23 -0.72 -0.55 8.60 7.59 1u89A5 GLU 845 HA 0.02 -0.09 0.58 -0.75 4.29 4.04 1u89A5 GLU 845 HB2 0.02 0.30 0.24 -0.04 2.09 2.60 1u89A5 GLU 845 HB3 0.01 -0.07 0.09 -0.04 1.99 1.97 1u89A5 GLU 845 HG2 0.01 -0.09 0.02 -0.04 2.34 2.24 1u89A5 GLU 845 HG3 0.01 0.18 0.02 -0.04 2.34 2.52 1u89A5 GLY 846 H 0.02 0.10 0.21 -0.55 8.43 8.21 1u89A5 GLY 846 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 1u89A5 GLY 846 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 1u89A5 GLU 847 H 0.02 -0.02 0.12 -0.55 8.60 8.17 1u89A5 GLU 847 HA 0.02 0.23 0.46 -0.75 4.29 4.25 1u89A5 GLU 847 HB2 0.03 -0.10 0.07 -0.04 2.09 2.05 1u89A5 GLU 847 HB3 0.03 0.27 0.14 -0.04 1.99 2.38 1u89A5 GLU 847 HG2 0.02 -0.01 -0.66 -0.04 2.34 1.66 1u89A5 GLU 847 HG3 0.03 -0.09 -0.25 -0.04 2.34 1.99 1u89A5 SER 848 H 0.02 0.12 0.16 -0.55 8.46 8.22 1u89A5 SER 848 HA 0.01 0.14 0.58 -0.75 4.49 4.47 1u89A5 SER 848 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 1u89A5 SER 848 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1u89A5 ASP 849 H 0.03 0.17 0.15 -0.55 8.40 8.20 1u89A5 ASP 849 HA 0.02 0.27 0.99 -0.75 4.63 5.16 1u89A5 ASP 849 HB2 0.02 0.11 0.04 -0.04 2.71 2.84 1u89A5 ASP 849 HB3 0.04 -0.04 0.15 -0.04 2.70 2.80 1u89A5 LEU 850 H 0.02 0.27 0.15 -0.55 8.37 8.27 1u89A5 LEU 850 HA 0.03 0.10 0.31 -0.75 4.35 4.03 1u89A5 LEU 850 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 1u89A5 LEU 850 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 1u89A5 LEU 850 HG 0.02 0.02 0.01 -0.04 1.64 1.65 1u89A5 LEU 850 HD13 0.01 0.03 0.03 -0.04 0.93 0.95 1u89A5 LEU 850 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1u89A5 GLU 851 H 0.04 0.07 -0.32 -0.55 8.60 7.84 1u89A5 GLU 851 HA 0.03 0.13 0.56 -0.75 4.29 4.27 1u89A5 GLU 851 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1u89A5 GLU 851 HB3 0.04 -0.03 0.09 -0.04 1.99 2.06 1u89A5 GLU 851 HG2 0.08 0.03 -0.01 -0.04 2.34 2.39 1u89A5 GLU 851 HG3 0.12 0.02 -0.18 -0.04 2.34 2.25 1u89A5 ASN 852 H 0.07 0.18 -0.21 -0.55 8.53 8.02 1u89A5 ASN 852 HA 0.17 0.11 0.37 -0.75 4.76 4.66 1u89A5 ASN 852 HB2 0.08 0.09 0.15 -0.04 2.88 3.15 1u89A5 ASN 852 HB3 0.11 0.12 -0.19 -0.04 2.79 2.78 1u89A5 ASN 852 HD21 0.04 0.54 0.13 -0.04 7.03 7.70 1u89A5 ASN 852 HD22 0.02 0.00 0.13 -0.04 7.74 7.85 1u89A5 SER 853 H 0.06 0.24 -0.13 -0.55 8.46 8.09 1u89A5 SER 853 HA 0.06 0.08 0.25 -0.75 4.49 4.12 1u89A5 SER 853 HB2 0.03 0.06 0.03 -0.04 3.95 4.02 1u89A5 SER 853 HB3 0.04 0.04 0.10 -0.04 3.93 4.07 1u89A5 ARG 854 H 0.03 0.39 -0.25 -0.55 8.46 8.07 1u89A5 ARG 854 HA -0.00 0.04 0.36 -0.75 4.34 3.98 1u89A5 ARG 854 HB2 0.01 0.13 0.15 -0.04 1.90 2.15 1u89A5 ARG 854 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1u89A5 ARG 854 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 1u89A5 ARG 854 HG3 0.01 -0.05 0.05 -0.04 1.67 1.63 1u89A5 ARG 854 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 1u89A5 ARG 854 HD3 0.01 0.26 0.07 -0.04 3.22 3.53 1u89A5 LYS 855 H 0.00 0.37 -0.23 -0.55 8.42 8.01 1u89A5 LYS 855 HA -0.14 0.01 0.51 -0.75 4.32 3.94 1u89A5 LYS 855 HB2 0.05 0.20 0.17 -0.04 1.87 2.25 1u89A5 LYS 855 HB3 -0.41 -0.04 0.03 -0.04 1.79 1.33 1u89A5 LYS 855 HG2 -0.17 -0.04 0.04 -0.04 1.46 1.25 1u89A5 LYS 855 HG3 -0.08 -0.07 0.05 -0.04 1.46 1.32 1u89A5 LYS 855 HD2 -0.01 0.44 0.09 -0.04 1.69 2.16 1u89A5 LYS 855 HD3 -0.22 -0.01 0.01 -0.04 1.68 1.41 1u89A5 LYS 855 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1u89A5 LYS 855 HE3 -0.10 -0.03 0.00 -0.04 2.99 2.82 1u89A5 LEU 856 H 0.09 0.56 -0.20 -0.55 8.37 8.26 1u89A5 LEU 856 HA 0.43 0.02 0.33 -0.75 4.35 4.37 1u89A5 LEU 856 HB2 0.09 0.10 0.26 -0.04 1.64 2.05 1u89A5 LEU 856 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.60 1u89A5 LEU 856 HG 0.21 0.18 -0.08 -0.04 1.64 1.91 1u89A5 LEU 856 HD13 0.08 -0.06 -0.23 -0.04 0.93 0.69 1u89A5 LEU 856 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 1u89A5 LEU 857 H 0.01 0.77 -0.05 -0.55 8.37 8.56 1u89A5 LEU 857 HA -0.01 0.03 0.38 -0.75 4.35 3.99 1u89A5 LEU 857 HB2 -0.01 0.07 0.06 -0.04 1.64 1.73 1u89A5 LEU 857 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 1u89A5 LEU 857 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 1u89A5 LEU 857 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 1u89A5 LEU 857 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1u89A5 SER 858 H -0.05 0.40 -0.34 -0.55 8.46 7.92 1u89A5 SER 858 HA -0.04 0.05 0.61 -0.75 4.49 4.35 1u89A5 SER 858 HB2 -0.10 0.07 0.18 -0.04 3.95 4.06 1u89A5 SER 858 HB3 -0.06 -0.07 0.06 -0.04 3.93 3.82 1u89A5 ALA 859 H -0.14 0.73 -0.03 -0.55 8.40 8.42 1u89A5 ALA 859 HA -0.09 0.02 0.48 -0.75 4.34 4.00 1u89A5 ALA 859 HB3 -0.17 0.04 0.09 -0.04 1.41 1.32 1u89A5 ALA 860 H -0.04 0.57 -0.14 -0.55 8.40 8.24 1u89A5 ALA 860 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 1u89A5 ALA 860 HB3 -0.05 0.09 0.11 -0.04 1.41 1.52 1u89A5 LYS 861 H -0.04 0.33 -0.56 -0.55 8.42 7.60 1u89A5 LYS 861 HA -0.03 0.00 0.46 -0.75 4.32 4.00 1u89A5 LYS 861 HB2 -0.03 0.26 0.27 -0.04 1.87 2.34 1u89A5 LYS 861 HB3 -0.03 0.07 0.09 -0.04 1.79 1.88 1u89A5 LYS 861 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 1u89A5 LYS 861 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.44 1u89A5 LYS 861 HD2 -0.02 0.08 0.02 -0.04 1.69 1.73 1u89A5 LYS 861 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1u89A5 LYS 861 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1u89A5 LYS 861 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1u89A5 ILE 862 H -0.04 0.46 -0.21 -0.55 8.25 7.92 1u89A5 ILE 862 HA -0.02 0.00 0.44 -0.75 4.18 3.84 1u89A5 ILE 862 HB -0.03 0.13 0.11 -0.04 1.89 2.06 1u89A5 ILE 862 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.40 1u89A5 ILE 862 HG13 -0.04 0.34 0.22 -0.04 1.21 1.68 1u89A5 ILE 862 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 1u89A5 ILE 862 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 1u89A5 LEU 863 H -0.03 0.44 -0.28 -0.55 8.37 7.96 1u89A5 LEU 863 HA -0.01 -0.00 0.36 -0.75 4.35 3.95 1u89A5 LEU 863 HB2 -0.03 0.18 0.22 -0.04 1.64 1.97 1u89A5 LEU 863 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.55 1u89A5 LEU 863 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 1u89A5 LEU 863 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1u89A5 LEU 863 HD23 -0.01 0.06 -0.12 -0.04 0.89 0.77 1u89A5 ALA 864 H -0.02 0.51 -0.13 -0.55 8.40 8.21 1u89A5 ALA 864 HA -0.02 0.00 0.38 -0.75 4.34 3.96 1u89A5 ALA 864 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 1u89A5 ASP 865 H -0.02 0.65 -0.10 -0.55 8.40 8.39 1u89A5 ASP 865 HA -0.01 0.00 0.38 -0.75 4.63 4.25 1u89A5 ASP 865 HB2 -0.02 0.19 0.14 -0.04 2.71 2.98 1u89A5 ASP 865 HB3 -0.01 0.03 0.13 -0.04 2.70 2.80 1u89A5 ALA 866 H -0.01 0.77 -0.12 -0.55 8.40 8.49 1u89A5 ALA 866 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1u89A5 ALA 866 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.43 1u89A5 THR 867 H -0.01 0.48 -0.24 -0.55 8.28 7.96 1u89A5 THR 867 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 1u89A5 THR 867 HB -0.01 0.11 0.19 -0.04 4.32 4.56 1u89A5 THR 867 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1u89A5 ALA 868 H -0.01 0.69 -0.11 -0.55 8.40 8.43 1u89A5 ALA 868 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1u89A5 ALA 868 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1u89A5 LYS 869 H -0.01 0.46 -0.21 -0.55 8.42 8.11 1u89A5 LYS 869 HA -0.01 0.02 0.47 -0.75 4.32 4.05 1u89A5 LYS 869 HB2 -0.01 0.15 0.24 -0.04 1.87 2.21 1u89A5 LYS 869 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1u89A5 LYS 869 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.43 1u89A5 LYS 869 HG3 -0.01 0.02 0.03 -0.04 1.46 1.47 1u89A5 LYS 869 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1u89A5 LYS 869 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1u89A5 LYS 869 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1u89A5 LYS 869 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1u89A5 MET 870 H -0.02 0.58 -0.22 -0.55 8.47 8.26 1u89A5 MET 870 HA -0.04 -0.02 0.45 -0.75 4.52 4.16 1u89A5 MET 870 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 1u89A5 MET 870 HB3 -0.03 0.02 0.05 -0.04 2.03 2.03 1u89A5 MET 870 HG2 -0.04 0.12 -0.35 -0.04 2.63 2.32 1u89A5 MET 870 HG3 -0.06 -0.03 -0.02 -0.04 2.56 2.41 1u89A5 MET 870 HE3 -0.11 0.00 -0.03 -0.04 2.10 1.92 1u89A5 VAL 871 H -0.02 0.74 -0.03 -0.55 8.24 8.38 1u89A5 VAL 871 HA -0.02 -0.01 0.43 -0.75 4.13 3.77 1u89A5 VAL 871 HB -0.02 0.17 0.19 -0.04 2.12 2.42 1u89A5 VAL 871 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.86 1u89A5 VAL 871 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.83 1u89A5 GLU 872 H -0.02 0.52 -0.33 -0.55 8.60 8.22 1u89A5 GLU 872 HA -0.01 0.03 0.45 -0.75 4.29 4.00 1u89A5 GLU 872 HB2 -0.01 0.24 0.16 -0.04 2.09 2.44 1u89A5 GLU 872 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1u89A5 GLU 872 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1u89A5 GLU 872 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1u89A5 ALA 873 H -0.02 0.68 -0.12 -0.55 8.40 8.40 1u89A5 ALA 873 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1u89A5 ALA 873 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.30 1u89A5 ALA 874 H -0.03 0.77 -0.05 -0.55 8.40 8.53 1u89A5 ALA 874 HA -0.03 -0.02 0.31 -0.75 4.34 3.83 1u89A5 ALA 874 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 1u89A5 LYS 875 H -0.02 0.44 -0.37 -0.55 8.42 7.92 1u89A5 LYS 875 HA -0.01 0.03 0.46 -0.75 4.32 4.05 1u89A5 LYS 875 HB2 -0.01 0.20 0.18 -0.04 1.87 2.19 1u89A5 LYS 875 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.68 1u89A5 LYS 875 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1u89A5 LYS 875 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1u89A5 LYS 875 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1u89A5 LYS 875 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1u89A5 LYS 875 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1u89A5 LYS 875 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1u89A5 GLY 876 H -0.01 0.43 -0.23 -0.55 8.43 8.08 1u89A5 GLY 876 HA2 -0.00 0.04 0.45 -0.51 4.01 3.99 1u89A5 GLY 876 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 1u89A5 ALA 877 H -0.01 0.58 -0.22 -0.55 8.40 8.21 1u89A5 ALA 877 HA 0.01 0.14 0.68 -0.75 4.34 4.42 1u89A5 ALA 877 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.37 1u89A5 ALA 878 H 0.00 0.27 -0.76 -0.55 8.40 7.36 1u89A5 ALA 878 HA 0.00 -0.01 0.64 -0.75 4.34 4.22 1u89A5 ALA 878 HB3 -0.00 0.09 0.14 -0.04 1.41 1.60 1u89A5 ALA 879 H 0.02 0.24 -0.49 -0.55 8.40 7.62 1u89A5 ALA 879 HA 0.04 0.08 0.95 -0.75 4.34 4.66 1u89A5 ALA 879 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1u89A5 HIS 880 H 0.08 0.11 0.06 -0.55 8.41 8.13 1u89A5 HIS 880 HA -0.00 0.04 0.37 -0.75 4.63 4.28 1u89A5 HIS 880 HB2 -0.00 -0.02 -0.35 -0.04 3.26 2.85 1u89A5 HIS 880 HB3 -0.00 -0.00 0.21 -0.04 3.20 3.36 1u89A5 HIS 880 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 1u89A5 HIS 880 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1u89A5 PRO 881 HA -0.01 0.07 0.51 -0.51 4.44 4.50 1u89A5 PRO 881 HB2 -0.05 0.05 0.26 -0.04 2.28 2.49 1u89A5 PRO 881 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1u89A5 PRO 881 HG2 -0.07 0.04 0.12 -0.04 2.03 2.08 1u89A5 PRO 881 HG3 -0.04 0.03 0.06 -0.04 2.03 2.05 1u89A5 PRO 881 HD2 -0.23 0.13 0.13 -0.04 3.68 3.67 1u89A5 PRO 881 HD3 -0.08 0.02 0.19 -0.04 3.65 3.73 1u89A5 ASP 882 H 0.03 0.45 0.27 -0.55 8.40 8.60 1u89A5 ASP 882 HA 0.00 0.17 0.72 -0.75 4.63 4.77 1u89A5 ASP 882 HB2 0.06 -0.02 0.11 -0.04 2.71 2.81 1u89A5 ASP 882 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1u89A5 SER 883 H 0.01 -0.00 0.02 -0.55 8.46 7.94 1u89A5 SER 883 HA 0.01 0.07 0.44 -0.75 4.49 4.26 1u89A5 SER 883 HB2 0.01 0.16 -0.09 -0.04 3.95 3.99 1u89A5 SER 883 HB3 0.01 -0.16 0.15 -0.04 3.93 3.90 1u89A5 GLU 884 H 0.01 0.07 0.15 -0.55 8.60 8.28 1u89A5 GLU 884 HA 0.00 0.09 0.66 -0.75 4.29 4.29 1u89A5 GLU 884 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 1u89A5 GLU 884 HB3 0.01 0.06 0.13 -0.04 1.99 2.14 1u89A5 GLU 884 HG2 0.01 -0.12 0.21 -0.04 2.34 2.40 1u89A5 GLU 884 HG3 0.01 0.04 0.06 -0.04 2.34 2.42 1u89A5 GLU 885 H -0.00 0.19 0.21 -0.55 8.60 8.45 1u89A5 GLU 885 HA 0.00 0.17 0.64 -0.75 4.29 4.36 1u89A5 GLU 885 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 1u89A5 GLU 885 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 1u89A5 GLU 885 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 1u89A5 GLU 885 HG3 -0.01 0.25 0.08 -0.04 2.34 2.62 1u89A5 GLN 886 H 0.00 -0.01 -0.18 -0.55 8.47 7.73 1u89A5 GLN 886 HA 0.00 0.25 0.86 -0.75 4.36 4.72 1u89A5 GLN 886 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1u89A5 GLN 886 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1u89A5 GLN 886 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.39 1u89A5 GLN 886 HG3 -0.00 -0.12 -0.16 -0.04 2.39 2.07 1u89A5 GLN 886 HE21 -0.00 -0.08 0.04 -0.04 6.97 6.88 1u89A5 GLN 886 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1u89A5 GLN 887 H 0.00 0.18 0.07 -0.55 8.47 8.18 1u89A5 GLN 887 HA 0.01 0.16 0.52 -0.75 4.36 4.29 1u89A5 GLN 887 HB2 0.00 0.00 0.19 -0.04 2.15 2.31 1u89A5 GLN 887 HB3 0.01 0.02 0.20 -0.04 2.02 2.20 1u89A5 GLN 887 HG2 0.01 0.00 0.04 -0.04 2.40 2.40 1u89A5 GLN 887 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1u89A5 GLN 887 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1u89A5 GLN 887 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1u89A5 GLN 888 H 0.01 0.49 -0.51 -0.55 8.47 7.92 1u89A5 GLN 888 HA 0.00 0.21 0.64 -0.75 4.36 4.47 1u89A5 GLN 888 HB2 0.00 0.03 0.15 -0.04 2.15 2.30 1u89A5 GLN 888 HB3 0.00 -0.04 -0.05 -0.04 2.02 1.89 1u89A5 GLN 888 HG2 0.01 0.10 -0.08 -0.04 2.40 2.38 1u89A5 GLN 888 HG3 0.01 0.00 0.02 -0.04 2.39 2.37 1u89A5 GLN 888 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 1u89A5 GLN 888 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1u89A5 ARG 889 H 0.01 0.12 -0.73 -0.55 8.46 7.30 1u89A5 ARG 889 HA 0.01 0.17 0.43 -0.75 4.34 4.19 1u89A5 ARG 889 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.82 1u89A5 ARG 889 HB3 0.01 0.03 0.02 -0.04 1.80 1.81 1u89A5 ARG 889 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 1u89A5 ARG 889 HG3 0.01 0.03 0.02 -0.04 1.67 1.68 1u89A5 ARG 889 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1u89A5 ARG 889 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03