============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 23 0.840 -2.449 -30.552 -9.498 -99.200 -91.000 HIS 25 0.900 -0.116 -25.860 -5.485 -99.200 -91.000 PHE 26 1.000 3.735 -24.483 -4.183 -99.200 -91.000 HIS 37 0.900 -2.003 -38.733 -12.136 -99.200 -91.000 PHE 39 1.000 4.356 -35.374 -13.580 -99.200 -91.000 HIS 40 0.900 4.182 -30.575 -21.525 -99.200 -91.000 TRP 41 1.040 8.299 -30.318 -14.043 -99.200 -91.000 TRP6 41 1.020 8.510 -29.684 -11.734 -99.200 -91.000 HIS 42 0.900 4.673 -24.897 -18.411 -99.200 -91.000 PHE 48 1.000 6.252 -17.486 0.426 -99.200 -91.000 PHE 49 1.000 -1.903 -16.960 0.358 -99.200 -91.000 HIS 67 0.900 -13.010 -25.416 3.936 -99.200 -91.000 PHE 74 1.000 -10.954 -19.409 2.356 -99.200 -91.000 TRP 76 1.040 -6.230 -20.268 4.235 -99.200 -91.000 TRP6 76 1.020 -4.456 -21.239 5.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwqA12 GLY -4 HA2 0.00 -0.08 0.15 -0.51 4.01 3.56 2kwqA12 GLY -4 HA3 -0.00 -0.04 0.22 -0.51 4.01 3.68 2kwqA12 PRO -3 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2kwqA12 PRO -3 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2kwqA12 PRO -3 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2kwqA12 PRO -3 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2kwqA12 PRO -3 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2kwqA12 PRO -3 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 2kwqA12 PRO -3 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2kwqA12 MET -2 H 0.00 0.20 0.24 -0.55 8.47 8.36 2kwqA12 MET -2 HA 0.00 0.11 0.64 -0.75 4.52 4.52 2kwqA12 MET -2 HB2 0.00 -0.10 0.09 -0.04 2.15 2.10 2kwqA12 MET -2 HB3 0.00 0.20 -0.16 -0.04 2.03 2.02 2kwqA12 MET -2 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 2kwqA12 MET -2 HG3 0.00 -0.03 -0.13 -0.04 2.56 2.36 2kwqA12 MET -2 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 2kwqA12 GLY -1 H 0.00 0.10 0.12 -0.55 8.43 8.10 2kwqA12 GLY -1 HA2 0.00 -0.01 0.40 -0.51 4.01 3.88 2kwqA12 GLY -1 HA3 0.00 0.17 0.66 -0.51 4.01 4.33 2kwqA12 MET 755 H 0.00 0.12 0.15 -0.55 8.47 8.20 2kwqA12 MET 755 HA -0.00 0.15 0.52 -0.75 4.52 4.44 2kwqA12 MET 755 HB2 -0.00 0.04 0.15 -0.04 2.15 2.30 2kwqA12 MET 755 HB3 -0.00 -0.01 0.08 -0.04 2.03 2.05 2kwqA12 MET 755 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 2kwqA12 MET 755 HG3 0.00 -0.06 0.11 -0.04 2.56 2.56 2kwqA12 MET 755 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2kwqA12 GLN 756 H 0.00 0.17 -0.26 -0.55 8.47 7.83 2kwqA12 GLN 756 HA 0.00 0.12 0.63 -0.75 4.36 4.35 2kwqA12 GLN 756 HB2 0.00 0.08 -0.20 -0.04 2.15 1.98 2kwqA12 GLN 756 HB3 0.00 -0.05 -0.04 -0.04 2.02 1.89 2kwqA12 GLN 756 HG2 0.00 -0.01 -0.16 -0.04 2.40 2.19 2kwqA12 GLN 756 HG3 0.00 0.02 0.08 -0.04 2.39 2.45 2kwqA12 GLN 756 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.83 2kwqA12 GLN 756 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.60 2kwqA12 SER 757 H 0.00 0.27 0.17 -0.55 8.46 8.36 2kwqA12 SER 757 HA 0.00 0.08 0.56 -0.75 4.49 4.38 2kwqA12 SER 757 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2kwqA12 SER 757 HB3 0.00 0.15 -0.05 -0.04 3.93 3.99 2kwqA12 ILE 758 H 0.01 0.16 0.20 -0.55 8.25 8.07 2kwqA12 ILE 758 HA 0.01 0.09 0.67 -0.75 4.18 4.20 2kwqA12 ILE 758 HB -0.00 0.10 0.11 -0.04 1.89 2.05 2kwqA12 ILE 758 HG12 0.00 -0.02 0.09 -0.04 1.49 1.52 2kwqA12 ILE 758 HG13 -0.00 0.03 0.02 -0.04 1.21 1.22 2kwqA12 ILE 758 HG23 -0.01 0.01 0.01 -0.04 0.93 0.89 2kwqA12 ILE 758 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 2kwqA12 ARG 759 H 0.01 0.12 0.14 -0.55 8.46 8.19 2kwqA12 ARG 759 HA 0.05 0.16 0.40 -0.75 4.34 4.19 2kwqA12 ARG 759 HB2 0.05 -0.13 0.22 -0.04 1.90 2.00 2kwqA12 ARG 759 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 2kwqA12 ARG 759 HG2 0.01 -0.02 0.10 -0.04 1.67 1.72 2kwqA12 ARG 759 HG3 0.03 0.05 0.12 -0.04 1.67 1.84 2kwqA12 ARG 759 HD2 0.01 -0.04 0.06 -0.04 3.22 3.22 2kwqA12 ARG 759 HD3 0.01 0.00 0.05 -0.04 3.22 3.24 2kwqA12 GLU 760 H 0.05 0.63 -0.35 -0.55 8.60 8.38 2kwqA12 GLU 760 HA 0.15 0.07 0.54 -0.75 4.29 4.30 2kwqA12 GLU 760 HB2 -0.17 0.08 0.04 -0.04 2.09 2.00 2kwqA12 GLU 760 HB3 -0.22 0.09 0.18 -0.04 1.99 2.00 2kwqA12 GLU 760 HG2 -0.04 -0.11 -0.33 -0.04 2.34 1.82 2kwqA12 GLU 760 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.11 2kwqA12 GLN 761 H 0.01 0.21 0.19 -0.55 8.47 8.34 2kwqA12 GLN 761 HA 0.02 0.14 0.92 -0.75 4.36 4.68 2kwqA12 GLN 761 HB2 0.03 0.07 0.04 -0.04 2.15 2.25 2kwqA12 GLN 761 HB3 0.06 -0.00 -0.08 -0.04 2.02 1.96 2kwqA12 GLN 761 HG2 0.14 -0.04 0.08 -0.04 2.40 2.53 2kwqA12 GLN 761 HG3 0.05 0.05 -0.13 -0.04 2.39 2.31 2kwqA12 GLN 761 HE21 0.16 0.05 -0.15 -0.04 6.97 6.99 2kwqA12 GLN 761 HE22 0.01 -0.02 -0.14 -0.04 7.69 7.49 2kwqA12 SER 762 H 0.01 0.12 0.21 -0.55 8.46 8.26 2kwqA12 SER 762 HA 0.01 0.15 0.69 -0.75 4.49 4.59 2kwqA12 SER 762 HB2 0.02 -0.03 0.17 -0.04 3.95 4.08 2kwqA12 SER 762 HB3 0.02 0.06 0.11 -0.04 3.93 4.09 2kwqA12 CYS 763 H 0.04 0.61 0.37 -0.55 8.50 8.97 2kwqA12 CYS 763 HA 0.06 0.14 0.79 -0.75 4.58 4.82 2kwqA12 CYS 763 HB2 0.07 -0.10 -0.11 -0.04 2.97 2.80 2kwqA12 CYS 763 HB3 0.10 0.10 0.09 -0.04 2.97 3.22 2kwqA12 ARG 764 H 0.13 0.17 0.20 -0.55 8.46 8.40 2kwqA12 ARG 764 HA 0.18 0.18 1.03 -0.75 4.34 4.97 2kwqA12 ARG 764 HB2 0.10 -0.04 0.12 -0.04 1.90 2.04 2kwqA12 ARG 764 HB3 0.24 0.01 0.09 -0.04 1.80 2.09 2kwqA12 ARG 764 HG2 0.47 0.11 0.14 -0.04 1.67 2.35 2kwqA12 ARG 764 HG3 0.17 -0.02 0.00 -0.04 1.67 1.78 2kwqA12 ARG 764 HD2 -0.16 -0.01 -0.02 -0.04 3.22 2.99 2kwqA12 ARG 764 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.15 2kwqA12 VAL 765 H 0.27 0.86 0.36 -0.55 8.24 9.18 2kwqA12 VAL 765 HA 0.10 0.18 0.77 -0.75 4.13 4.43 2kwqA12 VAL 765 HB 0.01 0.03 -0.13 -0.04 2.12 1.98 2kwqA12 VAL 765 HG13 0.12 -0.02 -0.43 -0.04 0.97 0.59 2kwqA12 VAL 765 HG23 0.10 -0.02 -0.46 -0.04 0.95 0.53 2kwqA12 VAL 766 H -0.25 0.81 0.29 -0.55 8.24 8.53 2kwqA12 VAL 766 HA -0.56 0.23 0.98 -0.75 4.13 4.02 2kwqA12 VAL 766 HB -2.88 0.05 -0.25 -0.04 2.12 -1.00 2kwqA12 VAL 766 HG13 -0.68 -0.02 -0.39 -0.04 0.97 -0.16 2kwqA12 VAL 766 HG23 -0.97 -0.01 -0.32 -0.04 0.95 -0.40 2kwqA12 THR 767 H -0.15 0.74 0.30 -0.55 8.28 8.63 2kwqA12 THR 767 HA -0.20 0.26 1.02 -0.75 4.39 4.72 2kwqA12 THR 767 HB 0.08 -0.03 0.14 -0.04 4.32 4.47 2kwqA12 THR 767 HG23 -0.08 0.00 -0.28 -0.04 1.22 0.83 2kwqA12 CYS 768 H -0.49 0.53 0.23 -0.55 8.50 8.23 2kwqA12 CYS 768 HA 0.08 0.19 0.82 -0.75 4.58 4.92 2kwqA12 CYS 768 HB2 -0.35 0.04 0.08 -0.04 2.97 2.70 2kwqA12 CYS 768 HB3 -0.72 -0.04 0.20 -0.04 2.97 2.37 2kwqA12 LYS 769 H 0.01 0.72 0.37 -0.55 8.42 8.97 2kwqA12 LYS 769 HA -0.06 0.11 0.49 -0.75 4.32 4.11 2kwqA12 LYS 769 HB2 -0.02 -0.00 -0.00 -0.04 1.87 1.80 2kwqA12 LYS 769 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 2kwqA12 LYS 769 HG2 0.08 0.02 -0.05 -0.04 1.46 1.48 2kwqA12 LYS 769 HG3 0.04 0.01 -0.10 -0.04 1.46 1.38 2kwqA12 LYS 769 HD2 -0.09 0.02 -0.04 -0.04 1.69 1.54 2kwqA12 LYS 769 HD3 -0.05 -0.02 -0.19 -0.04 1.68 1.38 2kwqA12 LYS 769 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 2kwqA12 LYS 769 HE3 -0.40 0.01 -0.06 -0.04 2.99 2.50 2kwqA12 THR 770 H -0.08 0.09 -0.05 -0.55 8.28 7.68 2kwqA12 THR 770 HA -0.14 0.19 0.58 -0.75 4.39 4.26 2kwqA12 THR 770 HB -0.48 -0.07 0.12 -0.04 4.32 3.85 2kwqA12 THR 770 HG23 -0.56 0.04 -0.00 -0.04 1.22 0.66 2kwqA12 CYS 771 H -0.06 -0.05 -0.12 -0.55 8.50 7.73 2kwqA12 CYS 771 HA 0.03 0.21 0.65 -0.75 4.58 4.72 2kwqA12 CYS 771 HB2 0.17 -0.07 0.02 -0.04 2.97 3.05 2kwqA12 CYS 771 HB3 0.29 0.05 0.03 -0.04 2.97 3.30 2kwqA12 LYS 772 H -0.07 0.16 -0.15 -0.55 8.42 7.81 2kwqA12 LYS 772 HA -0.05 0.08 0.30 -0.75 4.32 3.90 2kwqA12 LYS 772 HB2 0.01 0.14 -0.02 -0.04 1.87 1.96 2kwqA12 LYS 772 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2kwqA12 LYS 772 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2kwqA12 LYS 772 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 2kwqA12 LYS 772 HD2 -0.04 -0.09 -0.71 -0.04 1.69 0.81 2kwqA12 LYS 772 HD3 -0.02 0.02 -0.41 -0.04 1.68 1.24 2kwqA12 LYS 772 HE2 -0.04 0.06 -0.03 -0.04 2.99 2.94 2kwqA12 LYS 772 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2kwqA12 TYR 773 H -0.22 0.19 0.12 -0.55 8.29 7.82 2kwqA12 TYR 773 HA -0.03 0.17 0.64 -0.75 4.56 4.59 2kwqA12 TYR 773 HB2 -0.03 0.01 0.08 -0.04 3.06 3.08 2kwqA12 TYR 773 HB3 -0.03 0.13 -0.14 -0.04 2.98 2.89 2kwqA12 TYR 773 HD2 -0.03 0.09 -0.37 -0.04 7.15 6.80 2kwqA12 TYR 773 HE2 -0.07 0.02 -0.08 -0.04 6.85 6.68 2kwqA12 THR 774 H 0.15 0.22 0.17 -0.55 8.28 8.27 2kwqA12 THR 774 HA -0.08 0.31 1.05 -0.75 4.39 4.91 2kwqA12 THR 774 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2kwqA12 THR 774 HG23 -0.05 0.01 -0.23 -0.04 1.22 0.90 2kwqA12 HIS 775 H -0.06 0.75 0.34 -0.55 8.41 8.89 2kwqA12 HIS 775 HA -0.30 0.06 0.51 -0.75 4.63 4.15 2kwqA12 HIS 775 HB2 0.02 -0.01 -0.27 -0.04 3.26 2.96 2kwqA12 HIS 775 HB3 -0.32 0.02 0.06 -0.04 3.20 2.91 2kwqA12 HIS 775 HD2 -0.17 0.14 0.11 -0.04 6.97 7.01 2kwqA12 HIS 775 HE1 -0.20 0.15 0.07 -0.04 7.75 7.73 2kwqA12 PHE 776 H -1.28 0.14 0.12 -0.55 8.34 6.77 2kwqA12 PHE 776 HA 0.03 0.13 0.57 -0.75 4.62 4.59 2kwqA12 PHE 776 HB2 0.10 0.05 0.01 -0.04 3.15 3.27 2kwqA12 PHE 776 HB3 0.05 0.06 0.08 -0.04 3.06 3.20 2kwqA12 PHE 776 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 2kwqA12 PHE 776 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 2kwqA12 PHE 776 HZ 0.12 0.09 -0.26 -0.04 7.32 7.23 2kwqA12 LYS 777 H -0.03 0.07 -0.17 -0.55 8.42 7.73 2kwqA12 LYS 777 HA -0.03 0.17 0.54 -0.75 4.32 4.24 2kwqA12 LYS 777 HB2 0.17 0.09 0.02 -0.04 1.87 2.11 2kwqA12 LYS 777 HB3 0.27 0.10 -0.23 -0.04 1.79 1.88 2kwqA12 LYS 777 HG2 0.28 -0.14 -0.10 -0.04 1.46 1.45 2kwqA12 LYS 777 HG3 0.10 0.02 -0.26 -0.04 1.46 1.28 2kwqA12 LYS 777 HD2 0.14 0.05 -0.08 -0.04 1.69 1.76 2kwqA12 LYS 777 HD3 0.22 0.02 -0.10 -0.04 1.68 1.78 2kwqA12 LYS 777 HE2 0.27 -0.04 -0.06 -0.04 2.99 3.11 2kwqA12 LYS 777 HE3 0.12 -0.03 -0.08 -0.04 2.99 2.96 2kwqA12 PRO 778 HA -0.13 0.06 0.55 -0.51 4.44 4.41 2kwqA12 PRO 778 HB2 -0.28 0.02 -0.08 -0.04 2.28 1.90 2kwqA12 PRO 778 HB3 -0.83 0.02 -0.05 -0.04 2.02 1.12 2kwqA12 PRO 778 HG2 -0.08 0.04 -0.05 -0.04 2.03 1.90 2kwqA12 PRO 778 HG3 -0.40 0.08 -0.05 -0.04 2.03 1.63 2kwqA12 PRO 778 HD2 0.13 0.13 0.15 -0.04 3.68 4.04 2kwqA12 PRO 778 HD3 -0.27 0.16 0.05 -0.04 3.65 3.54 2kwqA12 LYS 779 H 0.04 0.07 0.13 -0.55 8.42 8.10 2kwqA12 LYS 779 HA 0.01 0.20 0.52 -0.75 4.32 4.30 2kwqA12 LYS 779 HB2 0.03 -0.12 0.11 -0.04 1.87 1.86 2kwqA12 LYS 779 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 2kwqA12 LYS 779 HG2 -0.04 0.08 0.02 -0.04 1.46 1.49 2kwqA12 LYS 779 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2kwqA12 LYS 779 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 2kwqA12 LYS 779 HD3 -0.14 0.07 0.01 -0.04 1.68 1.59 2kwqA12 LYS 779 HE2 0.11 0.01 0.02 -0.04 2.99 3.09 2kwqA12 LYS 779 HE3 0.05 -0.13 0.02 -0.04 2.99 2.89 2kwqA12 GLU 780 H 0.01 0.21 0.16 -0.55 8.60 8.44 2kwqA12 GLU 780 HA 0.03 0.14 0.41 -0.75 4.29 4.12 2kwqA12 GLU 780 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 2kwqA12 GLU 780 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 2kwqA12 GLU 780 HG2 0.01 -0.09 0.13 -0.04 2.34 2.34 2kwqA12 GLU 780 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2kwqA12 THR 781 H -0.01 0.05 -0.16 -0.55 8.28 7.60 2kwqA12 THR 781 HA -0.03 0.14 0.49 -0.75 4.39 4.24 2kwqA12 THR 781 HB -0.05 0.08 -0.01 -0.04 4.32 4.30 2kwqA12 THR 781 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2kwqA12 CYS 782 H -0.04 -0.01 -0.26 -0.55 8.50 7.65 2kwqA12 CYS 782 HA -0.62 0.07 0.33 -0.75 4.58 3.61 2kwqA12 CYS 782 HB2 0.07 0.06 0.11 -0.04 2.97 3.17 2kwqA12 CYS 782 HB3 0.29 0.05 -0.02 -0.04 2.97 3.24 2kwqA12 VAL 783 H 0.06 0.54 -0.17 -0.55 8.24 8.12 2kwqA12 VAL 783 HA 0.27 0.08 0.47 -0.75 4.13 4.19 2kwqA12 VAL 783 HB 0.07 0.02 0.07 -0.04 2.12 2.24 2kwqA12 VAL 783 HG13 0.11 0.01 -0.07 -0.04 0.97 0.97 2kwqA12 VAL 783 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2kwqA12 SER 784 H 0.01 0.47 -0.14 -0.55 8.46 8.26 2kwqA12 SER 784 HA 0.02 0.06 0.44 -0.75 4.49 4.26 2kwqA12 SER 784 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2kwqA12 SER 784 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.04 2kwqA12 GLU 785 H -0.06 0.58 -0.04 -0.55 8.60 8.54 2kwqA12 GLU 785 HA 0.02 0.07 0.46 -0.75 4.29 4.08 2kwqA12 GLU 785 HB2 -0.27 -0.01 0.04 -0.04 2.09 1.81 2kwqA12 GLU 785 HB3 0.09 -0.03 0.06 -0.04 1.99 2.06 2kwqA12 GLU 785 HG2 -0.04 0.01 0.05 -0.04 2.34 2.32 2kwqA12 GLU 785 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 2kwqA12 ASN 786 H 0.02 0.14 -0.77 -0.55 8.53 7.37 2kwqA12 ASN 786 HA 0.01 0.07 0.31 -0.75 4.76 4.40 2kwqA12 ASN 786 HB2 0.02 0.07 -0.13 -0.04 2.88 2.79 2kwqA12 ASN 786 HB3 -0.02 -0.07 0.16 -0.04 2.79 2.82 2kwqA12 ASN 786 HD21 0.02 0.14 -0.24 -0.04 7.03 6.92 2kwqA12 ASN 786 HD22 0.03 -0.08 0.03 -0.04 7.74 7.67 2kwqA12 HIS 787 H 0.07 0.49 0.02 -0.55 8.41 8.45 2kwqA12 HIS 787 HA -0.10 0.06 0.55 -0.75 4.63 4.39 2kwqA12 HIS 787 HB2 0.15 -0.02 0.03 -0.04 3.26 3.38 2kwqA12 HIS 787 HB3 -0.01 -0.12 0.06 -0.04 3.20 3.08 2kwqA12 HIS 787 HD2 -0.00 0.17 -0.26 -0.04 6.97 6.83 2kwqA12 HIS 787 HE1 0.05 0.01 -0.09 -0.04 7.75 7.68 2kwqA12 ASP 788 H -0.15 0.04 0.18 -0.55 8.40 7.92 2kwqA12 ASP 788 HA -0.40 0.20 0.71 -0.75 4.63 4.39 2kwqA12 ASP 788 HB2 -0.11 0.10 0.10 -0.04 2.71 2.76 2kwqA12 ASP 788 HB3 -0.09 -0.11 0.10 -0.04 2.70 2.56 2kwqA12 PHE 789 H -0.24 0.32 0.21 -0.55 8.34 8.09 2kwqA12 PHE 789 HA 0.00 0.14 0.84 -0.75 4.62 4.86 2kwqA12 PHE 789 HB2 -0.19 0.03 -0.22 -0.04 3.15 2.73 2kwqA12 PHE 789 HB3 -0.17 -0.03 -0.13 -0.04 3.06 2.68 2kwqA12 PHE 789 HD2 0.07 -0.05 -0.20 -0.04 7.28 7.06 2kwqA12 PHE 789 HE2 0.10 -0.06 -0.17 -0.04 7.38 7.21 2kwqA12 PHE 789 HZ 0.07 0.00 -0.15 -0.04 7.32 7.20 2kwqA12 HIS 790 H 0.19 0.53 0.32 -0.55 8.41 8.90 2kwqA12 HIS 790 HA 0.11 0.15 0.81 -0.75 4.63 4.94 2kwqA12 HIS 790 HB2 0.13 -0.02 0.11 -0.04 3.26 3.44 2kwqA12 HIS 790 HB3 -0.13 0.09 0.03 -0.04 3.20 3.14 2kwqA12 HIS 790 HD2 0.04 -0.15 -0.43 -0.04 6.97 6.38 2kwqA12 HIS 790 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 2kwqA12 TRP 791 H 0.13 0.18 0.18 -0.55 7.97 7.91 2kwqA12 TRP 791 HA -0.07 0.23 1.07 -0.75 4.62 5.09 2kwqA12 TRP 791 HB2 -0.08 -0.03 0.11 -0.04 3.23 3.18 2kwqA12 TRP 791 HB3 -0.05 0.08 0.07 -0.04 3.23 3.29 2kwqA12 TRP 791 HD1 0.01 -0.01 -0.15 -0.04 7.22 7.02 2kwqA12 TRP 791 HE1 -0.06 0.00 -0.13 -0.04 10.20 9.97 2kwqA12 TRP 791 HE3 0.00 0.07 -0.18 -0.04 7.59 7.45 2kwqA12 TRP 791 HZ2 -0.17 -0.03 -0.06 -0.04 7.44 7.14 2kwqA12 TRP 791 HZ3 0.02 0.18 -0.14 -0.04 7.13 7.15 2kwqA12 TRP 791 HH2 -0.03 -0.00 0.03 -0.04 7.19 7.14 2kwqA12 HIS 792 H 0.23 0.77 0.38 -0.55 8.41 9.25 2kwqA12 HIS 792 HA 0.13 0.11 0.70 -0.75 4.63 4.81 2kwqA12 HIS 792 HB2 0.05 -0.00 -0.14 -0.04 3.26 3.13 2kwqA12 HIS 792 HB3 0.06 0.00 0.10 -0.04 3.20 3.32 2kwqA12 HIS 792 HD2 -0.01 -0.02 -0.27 -0.04 6.97 6.63 2kwqA12 HIS 792 HE1 0.07 -0.01 -0.08 -0.04 7.75 7.68 2kwqA12 ASN 793 H 0.17 0.15 0.19 -0.55 8.53 8.49 2kwqA12 ASN 793 HA 0.13 0.20 1.11 -0.75 4.76 5.44 2kwqA12 ASN 793 HB2 0.08 -0.05 0.13 -0.04 2.88 3.00 2kwqA12 ASN 793 HB3 0.07 0.08 0.11 -0.04 2.79 3.01 2kwqA12 ASN 793 HD21 0.08 0.38 -0.07 -0.04 7.03 7.37 2kwqA12 ASN 793 HD22 0.06 -0.05 -0.11 -0.04 7.74 7.61 2kwqA12 GLY 794 H 0.08 0.70 0.28 -0.55 8.43 8.95 2kwqA12 GLY 794 HA2 0.03 0.10 0.44 -0.51 4.01 4.07 2kwqA12 GLY 794 HA3 0.04 -0.01 0.25 -0.51 4.01 3.79 2kwqA12 VAL 795 H 0.01 0.26 0.11 -0.55 8.24 8.07 2kwqA12 VAL 795 HA -0.01 0.11 0.59 -0.75 4.13 4.06 2kwqA12 VAL 795 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 2kwqA12 VAL 795 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2kwqA12 VAL 795 HG23 -0.08 0.04 -0.25 -0.04 0.95 0.62 2kwqA12 LYS 796 H -0.11 0.24 0.16 -0.55 8.42 8.17 2kwqA12 LYS 796 HA -0.07 0.20 0.82 -0.75 4.32 4.51 2kwqA12 LYS 796 HB2 -0.26 0.01 0.02 -0.04 1.87 1.60 2kwqA12 LYS 796 HB3 -0.05 -0.07 -0.04 -0.04 1.79 1.60 2kwqA12 LYS 796 HG2 -0.19 0.01 0.14 -0.04 1.46 1.38 2kwqA12 LYS 796 HG3 -0.39 0.02 -0.14 -0.04 1.46 0.91 2kwqA12 LYS 796 HD2 -0.16 -0.00 -0.02 -0.04 1.69 1.47 2kwqA12 LYS 796 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.56 2kwqA12 LYS 796 HE2 -0.41 0.01 -0.08 -0.04 2.99 2.47 2kwqA12 LYS 796 HE3 -1.57 -0.06 -0.06 -0.04 2.99 1.26 2kwqA12 ARG 797 H -0.18 0.72 0.39 -0.55 8.46 8.84 2kwqA12 ARG 797 HA -0.65 0.13 0.78 -0.75 4.34 3.84 2kwqA12 ARG 797 HB2 0.07 -0.02 -0.05 -0.04 1.90 1.86 2kwqA12 ARG 797 HB3 -0.29 0.03 -0.03 -0.04 1.80 1.47 2kwqA12 ARG 797 HG2 -0.05 0.02 -0.23 -0.04 1.67 1.37 2kwqA12 ARG 797 HG3 0.02 0.00 -0.44 -0.04 1.67 1.21 2kwqA12 ARG 797 HD2 -0.12 -0.02 -0.18 -0.04 3.22 2.86 2kwqA12 ARG 797 HD3 -0.21 0.04 -0.61 -0.04 3.22 2.41 2kwqA12 PHE 798 H -0.62 0.28 0.26 -0.55 8.34 7.71 2kwqA12 PHE 798 HA -0.21 0.13 0.86 -0.75 4.62 4.64 2kwqA12 PHE 798 HB2 -0.21 0.13 -0.14 -0.04 3.15 2.90 2kwqA12 PHE 798 HB3 -0.13 0.02 -0.04 -0.04 3.06 2.86 2kwqA12 PHE 798 HD2 -0.13 0.03 -0.02 -0.04 7.28 7.12 2kwqA12 PHE 798 HE2 -0.13 0.10 -0.06 -0.04 7.38 7.24 2kwqA12 PHE 798 HZ -0.10 -0.06 -0.08 -0.04 7.32 7.04 2kwqA12 PHE 799 H 0.11 0.62 0.41 -0.55 8.34 8.93 2kwqA12 PHE 799 HA 0.10 0.29 1.02 -0.75 4.62 5.27 2kwqA12 PHE 799 HB2 -0.35 -0.10 -0.12 -0.04 3.15 2.54 2kwqA12 PHE 799 HB3 0.09 -0.03 -0.09 -0.04 3.06 2.99 2kwqA12 PHE 799 HD2 -0.07 -0.02 -0.42 -0.04 7.28 6.73 2kwqA12 PHE 799 HE2 -0.06 0.08 -0.16 -0.04 7.38 7.20 2kwqA12 PHE 799 HZ -0.06 0.13 -0.41 -0.04 7.32 6.94 2kwqA12 LYS 800 H 0.38 0.63 0.35 -0.55 8.42 9.23 2kwqA12 LYS 800 HA 0.38 0.22 0.94 -0.75 4.32 5.10 2kwqA12 LYS 800 HB2 0.13 0.01 -0.11 -0.04 1.87 1.86 2kwqA12 LYS 800 HB3 0.14 0.01 0.05 -0.04 1.79 1.94 2kwqA12 LYS 800 HG2 0.08 0.06 -0.17 -0.04 1.46 1.39 2kwqA12 LYS 800 HG3 0.11 0.09 0.01 -0.04 1.46 1.64 2kwqA12 LYS 800 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2kwqA12 LYS 800 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 2kwqA12 LYS 800 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2kwqA12 LYS 800 HE3 0.04 0.04 0.01 -0.04 2.99 3.03 2kwqA12 CYS 801 H 0.17 0.69 0.20 -0.55 8.50 9.02 2kwqA12 CYS 801 HA -0.27 0.19 0.62 -0.75 4.58 4.37 2kwqA12 CYS 801 HB2 -0.94 0.02 -0.09 -0.04 2.97 1.91 2kwqA12 CYS 801 HB3 -0.18 -0.08 0.07 -0.04 2.97 2.73 2kwqA12 PRO 802 HA -0.04 0.14 0.37 -0.51 4.44 4.40 2kwqA12 PRO 802 HB2 -0.09 -0.04 0.02 -0.04 2.28 2.13 2kwqA12 PRO 802 HB3 -0.06 0.08 0.08 -0.04 2.02 2.08 2kwqA12 PRO 802 HG2 -0.12 0.00 0.06 -0.04 2.03 1.93 2kwqA12 PRO 802 HG3 -0.07 0.13 0.09 -0.04 2.03 2.13 2kwqA12 PRO 802 HD2 -0.26 -0.06 0.13 -0.04 3.68 3.46 2kwqA12 PRO 802 HD3 -0.14 0.41 0.14 -0.04 3.65 4.01 2kwqA12 CYS 803 H -0.11 -0.02 -0.32 -0.55 8.50 7.51 2kwqA12 CYS 803 HA -0.03 0.18 0.49 -0.75 4.58 4.46 2kwqA12 CYS 803 HB2 -0.03 0.09 0.08 -0.04 2.97 3.07 2kwqA12 CYS 803 HB3 -0.06 0.00 0.03 -0.04 2.97 2.89 2kwqA12 GLY 804 H -0.02 0.44 -0.32 -0.55 8.43 7.99 2kwqA12 GLY 804 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 2kwqA12 GLY 804 HA3 0.01 0.14 0.69 -0.51 4.01 4.35 2kwqA12 ASN 805 H 0.01 -0.08 -0.19 -0.55 8.53 7.72 2kwqA12 ASN 805 HA 0.10 0.14 0.47 -0.75 4.76 4.72 2kwqA12 ASN 805 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 2kwqA12 ASN 805 HB3 0.01 -0.12 0.04 -0.04 2.79 2.68 2kwqA12 ASN 805 HD21 0.13 -0.23 0.05 -0.04 7.03 6.94 2kwqA12 ASN 805 HD22 0.26 0.07 0.08 -0.04 7.74 8.11 2kwqA12 ARG 806 H 0.21 0.14 0.23 -0.55 8.46 8.50 2kwqA12 ARG 806 HA 0.36 0.29 0.97 -0.75 4.34 5.20 2kwqA12 ARG 806 HB2 0.11 -0.07 0.07 -0.04 1.90 1.97 2kwqA12 ARG 806 HB3 0.11 0.07 0.11 -0.04 1.80 2.04 2kwqA12 ARG 806 HG2 0.10 0.03 -0.11 -0.04 1.67 1.64 2kwqA12 ARG 806 HG3 0.05 -0.02 0.00 -0.04 1.67 1.67 2kwqA12 ARG 806 HD2 0.17 0.03 0.00 -0.04 3.22 3.37 2kwqA12 ARG 806 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 2kwqA12 THR 807 H 0.09 0.62 0.31 -0.55 8.28 8.76 2kwqA12 THR 807 HA 0.01 0.09 0.36 -0.75 4.39 4.10 2kwqA12 THR 807 HB -0.39 0.05 -0.09 -0.04 4.32 3.85 2kwqA12 THR 807 HG23 -1.38 -0.00 -0.21 -0.04 1.22 -0.40 2kwqA12 ILE 808 H 0.06 0.22 0.22 -0.55 8.25 8.20 2kwqA12 ILE 808 HA 0.22 0.35 0.96 -0.75 4.18 4.96 2kwqA12 ILE 808 HB 0.23 -0.07 0.03 -0.04 1.89 2.04 2kwqA12 ILE 808 HG12 0.25 0.13 -0.21 -0.04 1.49 1.62 2kwqA12 ILE 808 HG13 0.11 -0.13 -0.35 -0.04 1.21 0.81 2kwqA12 ILE 808 HG23 -0.16 0.01 -0.06 -0.04 0.93 0.68 2kwqA12 ILE 808 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 2kwqA12 SER 809 H 0.23 0.71 0.37 -0.55 8.46 9.22 2kwqA12 SER 809 HA 0.04 0.07 0.62 -0.75 4.49 4.47 2kwqA12 SER 809 HB2 -0.05 0.01 -0.14 -0.04 3.95 3.73 2kwqA12 SER 809 HB3 0.11 0.23 -0.11 -0.04 3.93 4.13 2kwqA12 LEU 810 H -0.20 0.12 0.21 -0.55 8.37 7.96 2kwqA12 LEU 810 HA -0.01 0.23 0.89 -0.75 4.35 4.71 2kwqA12 LEU 810 HB2 -0.14 0.02 0.08 -0.04 1.64 1.56 2kwqA12 LEU 810 HB3 -0.05 0.05 0.07 -0.04 1.64 1.67 2kwqA12 LEU 810 HG -0.35 -0.12 -0.06 -0.04 1.64 1.07 2kwqA12 LEU 810 HD13 -0.09 0.03 -0.28 -0.04 0.93 0.54 2kwqA12 LEU 810 HD23 0.12 0.01 -0.21 -0.04 0.89 0.78 2kwqA12 ASP 811 H -0.02 -0.09 -0.02 -0.55 8.40 7.73 2kwqA12 ASP 811 HA 0.01 0.15 0.62 -0.75 4.63 4.65 2kwqA12 ASP 811 HB2 -0.03 0.03 0.02 -0.04 2.71 2.69 2kwqA12 ASP 811 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2kwqA12 ARG 812 H 0.04 0.14 0.11 -0.55 8.46 8.20 2kwqA12 ARG 812 HA 0.15 0.10 0.29 -0.75 4.34 4.12 2kwqA12 ARG 812 HB2 0.08 0.03 0.10 -0.04 1.90 2.07 2kwqA12 ARG 812 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 2kwqA12 ARG 812 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 2kwqA12 ARG 812 HG3 0.06 0.06 -0.20 -0.04 1.67 1.56 2kwqA12 ARG 812 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2kwqA12 ARG 812 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 2kwqA12 LEU 813 H 0.01 0.07 -0.52 -0.55 8.37 7.38 2kwqA12 LEU 813 HA -0.54 0.12 0.31 -0.75 4.35 3.48 2kwqA12 LEU 813 HB2 0.05 0.03 -0.20 -0.04 1.64 1.48 2kwqA12 LEU 813 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.51 2kwqA12 LEU 813 HG -0.04 0.14 -0.05 -0.04 1.64 1.64 2kwqA12 LEU 813 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2kwqA12 LEU 813 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 2kwqA12 PRO 814 HA -0.22 0.03 0.51 -0.51 4.44 4.25 2kwqA12 PRO 814 HB2 -0.42 -0.06 0.00 -0.04 2.28 1.77 2kwqA12 PRO 814 HB3 -0.55 0.05 -0.05 -0.04 2.02 1.43 2kwqA12 PRO 814 HG2 -0.91 0.07 -0.10 -0.04 2.03 1.04 2kwqA12 PRO 814 HG3 -1.57 0.01 -0.14 -0.04 2.03 0.29 2kwqA12 PRO 814 HD2 -0.99 0.14 0.05 -0.04 3.68 2.84 2kwqA12 PRO 814 HD3 -2.76 0.16 -0.09 -0.04 3.65 0.92 2kwqA12 LYS 815 H -0.04 0.03 0.17 -0.55 8.42 8.04 2kwqA12 LYS 815 HA 0.12 0.23 0.75 -0.75 4.32 4.67 2kwqA12 LYS 815 HB2 -0.05 0.03 0.11 -0.04 1.87 1.91 2kwqA12 LYS 815 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.74 2kwqA12 LYS 815 HG2 -0.04 0.03 0.02 -0.04 1.46 1.42 2kwqA12 LYS 815 HG3 -0.03 -0.09 0.09 -0.04 1.46 1.38 2kwqA12 LYS 815 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 2kwqA12 LYS 815 HD3 -0.05 -0.00 -0.29 -0.04 1.68 1.30 2kwqA12 LYS 815 HE2 -0.09 -0.02 -0.08 -0.04 2.99 2.76 2kwqA12 LYS 815 HE3 -0.09 0.02 -0.07 -0.04 2.99 2.81 2kwqA12 LYS 816 H 0.06 -0.09 0.06 -0.55 8.42 7.89 2kwqA12 LYS 816 HA 0.00 0.09 0.58 -0.75 4.32 4.23 2kwqA12 LYS 816 HB2 0.11 0.12 0.06 -0.04 1.87 2.12 2kwqA12 LYS 816 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2kwqA12 LYS 816 HG2 -0.09 -0.14 0.07 -0.04 1.46 1.27 2kwqA12 LYS 816 HG3 0.13 0.02 -0.14 -0.04 1.46 1.43 2kwqA12 LYS 816 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.49 2kwqA12 LYS 816 HD3 0.09 0.08 -0.01 -0.04 1.68 1.80 2kwqA12 LYS 816 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 2kwqA12 LYS 816 HE3 -0.06 -0.01 0.06 -0.04 2.99 2.94 2kwqA12 HIS 817 H 0.07 0.09 0.11 -0.55 8.41 8.14 2kwqA12 HIS 817 HA 0.40 0.16 0.65 -0.75 4.63 5.08 2kwqA12 HIS 817 HB2 0.11 -0.04 0.00 -0.04 3.26 3.30 2kwqA12 HIS 817 HB3 0.10 0.12 -0.06 -0.04 3.20 3.31 2kwqA12 HIS 817 HD2 0.23 0.02 -0.26 -0.04 6.97 6.91 2kwqA12 HIS 817 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.69 2kwqA12 CYS 818 H 0.07 0.58 0.10 -0.55 8.50 8.70 2kwqA12 CYS 818 HA 0.27 0.07 0.41 -0.75 4.58 4.58 2kwqA12 CYS 818 HB2 -0.51 0.13 0.08 -0.04 2.97 2.62 2kwqA12 CYS 818 HB3 -0.13 -0.16 0.18 -0.04 2.97 2.82 2kwqA12 SER 819 H 0.24 0.18 0.17 -0.55 8.46 8.51 2kwqA12 SER 819 HA 0.10 0.17 0.49 -0.75 4.49 4.50 2kwqA12 SER 819 HB2 0.13 -0.02 0.07 -0.04 3.95 4.08 2kwqA12 SER 819 HB3 0.09 0.05 0.11 -0.04 3.93 4.14 2kwqA12 THR 820 H 0.05 -0.14 -0.23 -0.55 8.28 7.41 2kwqA12 THR 820 HA 0.03 0.25 0.65 -0.75 4.39 4.56 2kwqA12 THR 820 HB 0.00 -0.14 0.05 -0.04 4.32 4.19 2kwqA12 THR 820 HG23 0.01 0.04 -0.06 -0.04 1.22 1.16 2kwqA12 CYS 821 H -0.03 -0.19 0.01 -0.55 8.50 7.74 2kwqA12 CYS 821 HA -0.02 0.29 0.78 -0.75 4.58 4.88 2kwqA12 CYS 821 HB2 -0.05 0.08 0.10 -0.04 2.97 3.07 2kwqA12 CYS 821 HB3 -0.04 0.06 -0.14 -0.04 2.97 2.80 2kwqA12 GLY 822 H -0.02 -0.08 0.04 -0.55 8.43 7.81 2kwqA12 GLY 822 HA2 0.05 0.22 0.31 -0.51 4.01 4.08 2kwqA12 GLY 822 HA3 -0.01 0.15 0.32 -0.51 4.01 3.97 2kwqA12 LEU 823 H -0.11 -0.04 -0.25 -0.55 8.37 7.42 2kwqA12 LEU 823 HA -0.16 0.24 0.67 -0.75 4.35 4.36 2kwqA12 LEU 823 HB2 -0.10 -0.02 0.08 -0.04 1.64 1.57 2kwqA12 LEU 823 HB3 -0.10 0.11 0.01 -0.04 1.64 1.62 2kwqA12 LEU 823 HG -0.14 -0.05 -0.07 -0.04 1.64 1.34 2kwqA12 LEU 823 HD13 -0.29 -0.04 -0.23 -0.04 0.93 0.34 2kwqA12 LEU 823 HD23 -0.10 0.03 -0.05 -0.04 0.89 0.73 2kwqA12 PHE 824 H -0.03 0.24 0.05 -0.55 8.34 8.05 2kwqA12 PHE 824 HA -0.23 0.06 0.74 -0.75 4.62 4.43 2kwqA12 PHE 824 HB2 -0.00 0.05 -0.10 -0.04 3.15 3.06 2kwqA12 PHE 824 HB3 -0.04 0.02 0.16 -0.04 3.06 3.15 2kwqA12 PHE 824 HD2 0.22 0.04 -0.11 -0.04 7.28 7.39 2kwqA12 PHE 824 HE2 0.17 -0.01 -0.21 -0.04 7.38 7.29 2kwqA12 PHE 824 HZ 0.09 0.16 -0.02 -0.04 7.32 7.50 2kwqA12 LYS 825 H -0.70 0.09 -0.03 -0.55 8.42 7.23 2kwqA12 LYS 825 HA -0.18 0.22 0.61 -0.75 4.32 4.21 2kwqA12 LYS 825 HB2 -0.25 -0.11 0.01 -0.04 1.87 1.47 2kwqA12 LYS 825 HB3 -0.13 0.06 0.18 -0.04 1.79 1.86 2kwqA12 LYS 825 HG2 -0.11 -0.12 -0.45 -0.04 1.46 0.74 2kwqA12 LYS 825 HG3 -0.10 -0.02 -0.05 -0.04 1.46 1.25 2kwqA12 LYS 825 HD2 -0.04 -0.01 0.06 -0.04 1.69 1.66 2kwqA12 LYS 825 HD3 -0.03 0.17 0.18 -0.04 1.68 1.96 2kwqA12 LYS 825 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2kwqA12 LYS 825 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 2kwqA12 TRP 826 H -0.62 0.03 0.01 -0.55 7.97 6.84 2kwqA12 TRP 826 HA -0.08 0.12 0.36 -0.75 4.62 4.27 2kwqA12 TRP 826 HB2 -0.45 0.04 0.02 -0.04 3.23 2.80 2kwqA12 TRP 826 HB3 -0.13 0.03 -0.13 -0.04 3.23 2.96 2kwqA12 TRP 826 HD1 -0.89 0.09 -0.08 -0.04 7.22 6.29 2kwqA12 TRP 826 HE1 0.06 0.55 -0.10 -0.04 10.20 10.67 2kwqA12 TRP 826 HE3 0.07 0.08 -0.50 -0.04 7.59 7.19 2kwqA12 TRP 826 HZ2 0.05 0.07 -0.35 -0.04 7.44 7.16 2kwqA12 TRP 826 HZ3 0.07 0.10 -0.47 -0.04 7.13 6.78 2kwqA12 TRP 826 HH2 0.05 0.01 -0.33 -0.04 7.19 6.88 2kwqA12 GLU 827 H 0.32 0.60 0.40 -0.55 8.60 9.37 2kwqA12 GLU 827 HA 0.17 0.11 0.87 -0.75 4.29 4.67 2kwqA12 GLU 827 HB2 0.08 0.04 0.05 -0.04 2.09 2.22 2kwqA12 GLU 827 HB3 0.12 -0.01 0.15 -0.04 1.99 2.21 2kwqA12 GLU 827 HG2 0.08 0.14 -0.21 -0.04 2.34 2.30 2kwqA12 GLU 827 HG3 0.08 -0.03 0.08 -0.04 2.34 2.43 2kwqA12 ARG 828 H 0.19 0.14 0.17 -0.55 8.46 8.41 2kwqA12 ARG 828 HA -0.15 0.14 0.69 -0.75 4.34 4.27 2kwqA12 ARG 828 HB2 0.21 0.07 0.16 -0.04 1.90 2.30 2kwqA12 ARG 828 HB3 0.07 -0.07 0.19 -0.04 1.80 1.95 2kwqA12 ARG 828 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 2kwqA12 ARG 828 HG3 -0.09 0.01 -0.18 -0.04 1.67 1.37 2kwqA12 ARG 828 HD2 -0.90 0.13 0.13 -0.04 3.22 2.54 2kwqA12 ARG 828 HD3 -0.24 -0.02 0.01 -0.04 3.22 2.93 2kwqA12 VAL 829 H -0.21 0.73 0.48 -0.55 8.24 8.69 2kwqA12 VAL 829 HA -0.00 0.09 0.73 -0.75 4.13 4.19 2kwqA12 VAL 829 HB 0.01 -0.06 0.15 -0.04 2.12 2.17 2kwqA12 VAL 829 HG13 0.05 0.02 -0.18 -0.04 0.97 0.83 2kwqA12 VAL 829 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.65 2kwqA12 GLY 830 H 0.01 0.10 0.18 -0.55 8.43 8.18 2kwqA12 GLY 830 HA2 0.15 0.32 0.94 -0.51 4.01 4.91 2kwqA12 GLY 830 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 2kwqA12 MET 831 H 0.19 0.63 0.30 -0.55 8.47 9.04 2kwqA12 MET 831 HA -0.18 0.05 0.34 -0.75 4.52 3.98 2kwqA12 MET 831 HB2 -0.87 0.07 -0.17 -0.04 2.15 1.14 2kwqA12 MET 831 HB3 -1.71 -0.03 -0.09 -0.04 2.03 0.15 2kwqA12 MET 831 HG2 -0.35 0.03 0.05 -0.04 2.63 2.32 2kwqA12 MET 831 HG3 -0.30 0.03 0.11 -0.04 2.56 2.36 2kwqA12 MET 831 HE3 -0.18 0.00 -0.06 -0.04 2.10 1.82 2kwqA12 LEU 832 H -0.15 0.33 0.13 -0.55 8.37 8.14 2kwqA12 LEU 832 HA -0.02 0.08 0.21 -0.75 4.35 3.86 2kwqA12 LEU 832 HB2 -0.00 0.01 -0.27 -0.04 1.64 1.34 2kwqA12 LEU 832 HB3 -0.02 0.02 0.01 -0.04 1.64 1.62 2kwqA12 LEU 832 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 2kwqA12 LEU 832 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 2kwqA12 LEU 832 HD23 0.07 0.01 0.03 -0.04 0.89 0.95 2kwqA12 LYS 833 H -0.02 0.18 0.09 -0.55 8.42 8.12 2kwqA12 LYS 833 HA -0.04 0.08 0.21 -0.75 4.32 3.81 2kwqA12 LYS 833 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 2kwqA12 LYS 833 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2kwqA12 LYS 833 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2kwqA12 LYS 833 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.27 2kwqA12 LYS 833 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2kwqA12 LYS 833 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2kwqA12 LYS 833 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2kwqA12 LYS 833 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2kwqA12 GLU 834 H -0.03 0.12 -0.49 -0.55 8.60 7.64 2kwqA12 GLU 834 HA -0.03 0.08 0.66 -0.75 4.29 4.25 2kwqA12 GLU 834 HB2 -0.02 -0.06 -0.08 -0.04 2.09 1.89 2kwqA12 GLU 834 HB3 -0.02 0.11 -0.10 -0.04 1.99 1.94 2kwqA12 GLU 834 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2kwqA12 GLU 834 HG3 -0.02 0.02 -0.44 -0.04 2.34 1.86 2kwqA12 LYS 835 H -0.03 0.13 0.10 -0.55 8.42 8.07 2kwqA12 LYS 835 HA -0.03 0.08 0.66 -0.75 4.32 4.28 2kwqA12 LYS 835 HB2 -0.02 0.05 0.04 -0.04 1.87 1.89 2kwqA12 LYS 835 HB3 -0.03 0.01 0.07 -0.04 1.79 1.79 2kwqA12 LYS 835 HG2 -0.02 -0.04 0.12 -0.04 1.46 1.47 2kwqA12 LYS 835 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.37 2kwqA12 LYS 835 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2kwqA12 LYS 835 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2kwqA12 LYS 835 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2kwqA12 LYS 835 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2kwqA12 THR 836 H -0.02 0.23 0.16 -0.55 8.28 8.10 2kwqA12 THR 836 HA -0.01 0.09 0.58 -0.75 4.39 4.29 2kwqA12 THR 836 HB -0.01 0.04 0.03 -0.04 4.32 4.33 2kwqA12 THR 836 HG23 -0.01 0.01 -0.29 -0.04 1.22 0.89 2kwqA12 GLY 837 H -0.01 0.12 0.10 -0.55 8.43 8.09 2kwqA12 GLY 837 HA2 -0.01 0.09 0.62 -0.51 4.01 4.21 2kwqA12 GLY 837 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 2kwqA12 PRO 838 HA -0.00 -0.00 0.34 -0.51 4.44 4.27 2kwqA12 PRO 838 HB2 -0.00 0.15 0.05 -0.04 2.28 2.43 2kwqA12 PRO 838 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 2kwqA12 PRO 838 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 2kwqA12 PRO 838 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2kwqA12 PRO 838 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2kwqA12 PRO 838 HD3 -0.01 0.21 0.31 -0.04 3.65 4.13 2kwqA12 LYS 839 H -0.00 0.07 0.18 -0.55 8.42 8.11 2kwqA12 LYS 839 HA -0.00 0.17 0.51 -0.75 4.32 4.24 2kwqA12 LYS 839 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 2kwqA12 LYS 839 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 2kwqA12 LYS 839 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2kwqA12 LYS 839 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 2kwqA12 LYS 839 HD2 -0.00 0.06 0.12 -0.04 1.69 1.84 2kwqA12 LYS 839 HD3 -0.00 0.05 0.08 -0.04 1.68 1.77 2kwqA12 LYS 839 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2kwqA12 LYS 839 HE3 0.00 -0.00 0.04 -0.04 2.99 2.98 2kwqA12 LEU 840 H 0.00 -0.07 -0.19 -0.55 8.37 7.57 2kwqA12 LEU 840 HA 0.00 0.02 0.52 -0.75 4.35 4.13 2kwqA12 LEU 840 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2kwqA12 LEU 840 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 2kwqA12 LEU 840 HG 0.00 0.03 -0.18 -0.04 1.64 1.45 2kwqA12 LEU 840 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 2kwqA12 LEU 840 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2kwqA12 GLY 841 H 0.00 0.04 0.16 -0.55 8.43 8.09 2kwqA12 GLY 841 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 2kwqA12 GLY 841 HA3 0.00 0.09 0.55 -0.51 4.01 4.14 2kwqA12 GLY 842 H 0.00 0.11 0.05 -0.55 8.43 8.05 2kwqA12 GLY 842 HA2 -0.00 0.15 0.13 -0.51 4.01 3.78 2kwqA12 GLY 842 HA3 0.00 0.09 0.26 -0.51 4.01 3.85