============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 7 1.000 40.091 14.217 -4.236 -99.200 -91.000 PHE 23 1.000 32.912 -2.595 -14.499 -99.200 -91.000 HIS 27 0.900 31.687 2.608 0.833 -99.200 -91.000 TRP 31 1.040 38.462 16.257 -0.344 -99.200 -91.000 TRP6 31 1.020 38.526 18.531 -0.968 -99.200 -91.000 PHE 56 1.000 42.843 -0.797 -9.794 -99.200 -91.000 HIS 62 0.900 40.462 4.705 -19.621 -99.200 -91.000 HIS 71 0.900 28.297 18.440 -22.241 -99.200 -91.000 HIS 73 0.900 22.945 18.164 -19.984 -99.200 -91.000 TYR 92 0.840 24.762 11.755 -1.943 -99.200 -91.000 HIS 101 0.900 12.830 11.151 -11.086 -99.200 -91.000 HIS 105 0.900 8.269 10.491 -8.817 -99.200 -91.000 TRP 117 1.040 15.212 14.008 -17.805 -99.200 -91.000 TRP6 117 1.020 13.814 12.783 -16.355 -99.200 -91.000 TYR 126 0.840 28.827 15.573 -30.742 -99.200 -91.000 TYR 127 0.840 32.647 16.714 -22.837 -99.200 -91.000 HIS 131 0.900 36.415 16.350 -25.216 -99.200 -91.000 HIS 135 0.900 29.177 4.969 -19.819 -99.200 -91.000 PHE 156 1.000 32.504 9.687 -17.502 -99.200 -91.000 TRP 175 1.040 21.293 -1.715 -20.537 -99.200 -91.000 TRP6 175 1.020 20.946 -3.418 -18.947 -99.200 -91.000 HIS 182 0.900 27.792 -12.408 -31.745 -99.200 -91.000 PHE 183 1.000 33.206 -11.532 -33.598 -99.200 -91.000 TYR 186 0.840 33.030 -3.913 -24.937 -99.200 -91.000 HIS 188 0.900 33.766 7.093 -29.950 -99.200 -91.000 TRP 193 1.040 22.595 -2.612 -28.940 -99.200 -91.000 TRP6 193 1.020 22.292 -3.908 -30.885 -99.200 -91.000 TYR 195 0.840 20.797 7.802 -26.812 -99.200 -91.000 TRP 200 1.040 12.385 -1.018 -24.567 -99.200 -91.000 TRP6 200 1.020 12.452 -2.331 -22.611 -99.200 -91.000 PHE 205 1.000 6.276 6.113 -18.206 -99.200 -91.000 TYR 210 0.840 16.524 -8.093 -24.578 -99.200 -91.000 TYR 239 0.840 10.047 0.315 -31.368 -99.200 -91.000 TRP 246 1.040 18.543 -0.904 -29.805 -99.200 -91.000 TRP6 246 1.020 16.318 -1.268 -29.118 -99.200 -91.000 PHE 256 1.000 26.350 8.470 -28.553 -99.200 -91.000 PHE 263 1.000 15.070 10.827 -28.473 -99.200 -91.000 TYR 273 0.840 7.361 14.232 -32.788 -99.200 -91.000 HIS 291 0.900 -11.716 -9.577 -43.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kexA1 LYS 679 HA 0.01 -0.07 0.17 -0.75 4.32 3.67 3kexA1 LYS 679 HB2 0.00 -0.00 -0.07 -0.04 1.87 1.76 3kexA1 LYS 679 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.65 3kexA1 LYS 679 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 3kexA1 LYS 679 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3kexA1 LYS 679 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 3kexA1 LYS 679 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 3kexA1 LYS 679 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3kexA1 LYS 679 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3kexA1 VAL 680 H 0.00 0.06 0.03 -0.55 8.24 7.78 3kexA1 VAL 680 HA 0.00 0.25 0.63 -0.75 4.13 4.26 3kexA1 VAL 680 HB 0.00 -0.07 0.19 -0.04 2.12 2.20 3kexA1 VAL 680 HG13 0.00 0.00 -0.17 -0.04 0.97 0.77 3kexA1 VAL 680 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.90 3kexA1 LEU 681 H -0.01 0.44 0.18 -0.55 8.37 8.43 3kexA1 LEU 681 HA -0.02 0.08 0.59 -0.75 4.35 4.26 3kexA1 LEU 681 HB2 -0.03 -0.12 0.07 -0.04 1.64 1.52 3kexA1 LEU 681 HB3 -0.02 0.02 -0.20 -0.04 1.64 1.41 3kexA1 LEU 681 HG -0.02 0.12 -0.21 -0.04 1.64 1.49 3kexA1 LEU 681 HD13 -0.03 0.01 -0.32 -0.04 0.93 0.54 3kexA1 LEU 681 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 3kexA1 ALA 682 H -0.04 0.18 0.05 -0.55 8.40 8.05 3kexA1 ALA 682 HA -0.05 0.21 0.43 -0.75 4.34 4.18 3kexA1 ALA 682 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 3kexA1 ARG 683 H -0.11 0.27 0.15 -0.55 8.46 8.22 3kexA1 ARG 683 HA -0.15 -0.01 0.56 -0.75 4.34 3.99 3kexA1 ARG 683 HB2 -0.21 -0.04 0.15 -0.04 1.90 1.76 3kexA1 ARG 683 HB3 -0.26 0.24 0.27 -0.04 1.80 2.00 3kexA1 ARG 683 HG2 -1.07 -0.04 -0.29 -0.04 1.67 0.23 3kexA1 ARG 683 HG3 -0.47 0.09 -0.06 -0.04 1.67 1.19 3kexA1 ARG 683 HD2 -0.25 -0.05 0.03 -0.04 3.22 2.90 3kexA1 ARG 683 HD3 -0.42 0.04 0.00 -0.04 3.22 2.80 3kexA1 ILE 684 H -0.16 0.10 0.26 -0.55 8.25 7.90 3kexA1 ILE 684 HA -0.07 0.22 1.03 -0.75 4.18 4.61 3kexA1 ILE 684 HB -0.06 -0.07 0.14 -0.04 1.89 1.87 3kexA1 ILE 684 HG12 -0.05 0.07 0.00 -0.04 1.49 1.47 3kexA1 ILE 684 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 3kexA1 ILE 684 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 3kexA1 ILE 684 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 3kexA1 PHE 685 H 0.13 0.74 0.46 -0.55 8.34 9.11 3kexA1 PHE 685 HA 0.07 0.12 0.87 -0.75 4.62 4.91 3kexA1 PHE 685 HB2 -0.02 0.10 -0.14 -0.04 3.15 3.05 3kexA1 PHE 685 HB3 0.07 -0.02 -0.12 -0.04 3.06 2.94 3kexA1 PHE 685 HD2 0.08 -0.01 -0.27 -0.04 7.28 7.04 3kexA1 PHE 685 HE2 -1.04 -0.02 -0.36 -0.04 7.38 5.92 3kexA1 PHE 685 HZ -0.73 0.01 -0.22 -0.04 7.32 6.34 3kexA1 LYS 686 H 0.32 0.16 0.17 -0.55 8.42 8.52 3kexA1 LYS 686 HA 0.10 0.23 0.91 -0.75 4.32 4.81 3kexA1 LYS 686 HB2 0.11 -0.12 0.08 -0.04 1.87 1.90 3kexA1 LYS 686 HB3 0.07 0.05 0.12 -0.04 1.79 1.98 3kexA1 LYS 686 HG2 0.08 0.09 -0.13 -0.04 1.46 1.46 3kexA1 LYS 686 HG3 0.15 -0.00 0.07 -0.04 1.46 1.64 3kexA1 LYS 686 HD2 0.07 -0.00 -0.00 -0.04 1.69 1.71 3kexA1 LYS 686 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 3kexA1 LYS 686 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 3kexA1 LYS 686 HE3 0.07 0.00 0.01 -0.04 2.99 3.03 3kexA1 GLU 687 H 0.06 0.24 0.15 -0.55 8.60 8.50 3kexA1 GLU 687 HA 0.05 0.10 0.33 -0.75 4.29 4.02 3kexA1 GLU 687 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 3kexA1 GLU 687 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 3kexA1 GLU 687 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3kexA1 GLU 687 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 3kexA1 THR 688 H 0.06 -0.07 -0.59 -0.55 8.28 7.13 3kexA1 THR 688 HA 0.01 0.17 0.53 -0.75 4.39 4.34 3kexA1 THR 688 HB -0.00 0.05 0.04 -0.04 4.32 4.38 3kexA1 THR 688 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.15 3kexA1 GLU 689 H 0.12 0.44 -0.14 -0.55 8.60 8.47 3kexA1 GLU 689 HA -0.08 0.31 0.74 -0.75 4.29 4.51 3kexA1 GLU 689 HB2 0.44 0.02 0.13 -0.04 2.09 2.64 3kexA1 GLU 689 HB3 0.33 -0.06 -0.10 -0.04 1.99 2.12 3kexA1 GLU 689 HG2 -0.06 0.20 0.00 -0.04 2.34 2.44 3kexA1 GLU 689 HG3 0.11 -0.10 -0.05 -0.04 2.34 2.26 3kexA1 LEU 690 H 0.11 0.17 -0.16 -0.55 8.37 7.94 3kexA1 LEU 690 HA 0.12 0.20 0.81 -0.75 4.35 4.72 3kexA1 LEU 690 HB2 0.02 -0.04 -0.00 -0.04 1.64 1.58 3kexA1 LEU 690 HB3 -0.04 -0.00 -0.18 -0.04 1.64 1.38 3kexA1 LEU 690 HG -0.20 -0.00 -0.21 -0.04 1.64 1.19 3kexA1 LEU 690 HD13 -0.22 0.02 -0.18 -0.04 0.93 0.52 3kexA1 LEU 690 HD23 -0.10 -0.00 -0.30 -0.04 0.89 0.45 3kexA1 ARG 691 H 0.01 0.57 0.20 -0.55 8.46 8.69 3kexA1 ARG 691 HA -0.03 0.15 0.80 -0.75 4.34 4.51 3kexA1 ARG 691 HB2 -0.02 0.05 -0.23 -0.04 1.90 1.66 3kexA1 ARG 691 HB3 -0.02 -0.12 -0.01 -0.04 1.80 1.61 3kexA1 ARG 691 HG2 -0.03 0.09 -0.11 -0.04 1.67 1.59 3kexA1 ARG 691 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 3kexA1 ARG 691 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 3kexA1 ARG 691 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 3kexA1 LYS 692 H -0.06 0.17 0.07 -0.55 8.42 8.05 3kexA1 LYS 692 HA -0.04 0.09 0.70 -0.75 4.32 4.32 3kexA1 LYS 692 HB2 -0.13 -0.00 0.06 -0.04 1.87 1.76 3kexA1 LYS 692 HB3 -0.10 0.02 -0.11 -0.04 1.79 1.55 3kexA1 LYS 692 HG2 -0.19 0.02 -0.14 -0.04 1.46 1.11 3kexA1 LYS 692 HG3 -0.16 -0.02 -0.13 -0.04 1.46 1.11 3kexA1 LYS 692 HD2 -0.40 -0.01 -0.07 -0.04 1.69 1.16 3kexA1 LYS 692 HD3 -1.34 -0.00 -0.11 -0.04 1.68 0.19 3kexA1 LYS 692 HE2 -0.32 -0.01 -0.11 -0.04 2.99 2.51 3kexA1 LYS 692 HE3 -0.24 0.02 -0.15 -0.04 2.99 2.57 3kexA1 LEU 693 H -0.00 0.67 0.55 -0.55 8.37 9.04 3kexA1 LEU 693 HA -0.01 0.14 0.81 -0.75 4.35 4.54 3kexA1 LEU 693 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 3kexA1 LEU 693 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 3kexA1 LEU 693 HG -0.04 -0.09 0.02 -0.04 1.64 1.49 3kexA1 LEU 693 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.71 3kexA1 LEU 693 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 3kexA1 LYS 694 H -0.00 0.46 0.34 -0.55 8.42 8.67 3kexA1 LYS 694 HA 0.03 0.13 0.54 -0.75 4.32 4.27 3kexA1 LYS 694 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 3kexA1 LYS 694 HB3 -0.01 0.10 0.01 -0.04 1.79 1.85 3kexA1 LYS 694 HG2 -0.05 -0.09 0.01 -0.04 1.46 1.29 3kexA1 LYS 694 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.30 3kexA1 LYS 694 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 3kexA1 LYS 694 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 3kexA1 LYS 694 HE2 -0.02 0.07 -0.23 -0.04 2.99 2.76 3kexA1 LYS 694 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.78 3kexA1 VAL 695 H -0.05 0.16 0.16 -0.55 8.24 7.96 3kexA1 VAL 695 HA -0.41 0.08 0.81 -0.75 4.13 3.85 3kexA1 VAL 695 HB -0.33 -0.01 0.03 -0.04 2.12 1.77 3kexA1 VAL 695 HG13 -0.10 0.01 -0.05 -0.04 0.97 0.79 3kexA1 VAL 695 HG23 -0.54 -0.01 -0.07 -0.04 0.95 0.30 3kexA1 LEU 696 H -0.18 0.63 0.44 -0.55 8.37 8.71 3kexA1 LEU 696 HA -0.03 0.15 0.83 -0.75 4.35 4.54 3kexA1 LEU 696 HB2 -0.02 0.05 0.01 -0.04 1.64 1.63 3kexA1 LEU 696 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 3kexA1 LEU 696 HG -0.01 -0.10 -0.23 -0.04 1.64 1.27 3kexA1 LEU 696 HD13 0.17 -0.00 -0.14 -0.04 0.93 0.93 3kexA1 LEU 696 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 3kexA1 GLY 697 H -0.11 0.35 0.28 -0.55 8.43 8.41 3kexA1 GLY 697 HA2 -0.05 0.00 0.30 -0.51 4.01 3.75 3kexA1 GLY 697 HA3 -0.04 0.15 0.58 -0.51 4.01 4.19 3kexA1 SER 698 H -0.03 0.11 0.14 -0.55 8.46 8.12 3kexA1 SER 698 HA -0.02 0.14 1.06 -0.75 4.49 4.91 3kexA1 SER 698 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 3kexA1 SER 698 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.91 3kexA1 GLY 699 H -0.03 0.28 0.20 -0.55 8.43 8.34 3kexA1 GLY 699 HA2 -0.07 0.08 0.40 -0.51 4.01 3.90 3kexA1 GLY 699 HA3 -0.07 0.01 0.26 -0.51 4.01 3.70 3kexA1 VAL 700 H -0.24 0.13 0.05 -0.55 8.24 7.62 3kexA1 VAL 700 HA -0.24 0.08 0.35 -0.75 4.13 3.56 3kexA1 VAL 700 HB -1.63 -0.04 0.06 -0.04 2.12 0.47 3kexA1 VAL 700 HG13 -0.51 0.01 -0.05 -0.04 0.97 0.37 3kexA1 VAL 700 HG23 -0.37 0.00 0.03 -0.04 0.95 0.57 3kexA1 PHE 701 H -0.32 0.09 -0.20 -0.55 8.34 7.35 3kexA1 PHE 701 HA -0.01 0.17 0.74 -0.75 4.62 4.77 3kexA1 PHE 701 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 3kexA1 PHE 701 HB3 -0.00 0.07 0.03 -0.04 3.06 3.11 3kexA1 PHE 701 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 3kexA1 PHE 701 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 3kexA1 PHE 701 HZ -0.03 -0.00 -0.15 -0.04 7.32 7.10 3kexA1 GLY 702 H 0.07 0.22 -0.05 -0.55 8.43 8.12 3kexA1 GLY 702 HA2 0.04 0.29 0.42 -0.51 4.01 4.25 3kexA1 GLY 702 HA3 0.07 0.12 0.65 -0.51 4.01 4.34 3kexA1 THR 703 H 0.02 0.38 0.25 -0.55 8.28 8.39 3kexA1 THR 703 HA -0.01 0.20 1.08 -0.75 4.39 4.91 3kexA1 THR 703 HB 0.08 -0.01 0.16 -0.04 4.32 4.52 3kexA1 THR 703 HG23 -0.05 0.00 -0.21 -0.04 1.22 0.93 3kexA1 VAL 704 H -0.03 0.59 0.31 -0.55 8.24 8.56 3kexA1 VAL 704 HA 0.04 0.22 0.86 -0.75 4.13 4.50 3kexA1 VAL 704 HB -0.01 0.01 0.09 -0.04 2.12 2.16 3kexA1 VAL 704 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 3kexA1 VAL 704 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 3kexA1 HIS 705 H 0.12 0.70 0.34 -0.55 8.41 9.02 3kexA1 HIS 705 HA -0.03 -0.02 1.14 -0.75 4.63 4.97 3kexA1 HIS 705 HB2 -0.04 0.07 0.12 -0.04 3.26 3.36 3kexA1 HIS 705 HB3 -0.05 0.07 -0.07 -0.04 3.20 3.11 3kexA1 HIS 705 HD2 -0.03 0.18 -0.20 -0.04 6.97 6.88 3kexA1 HIS 705 HE1 -0.02 -0.00 -0.13 -0.04 7.75 7.56 3kexA1 LYS 706 H -0.03 0.66 0.41 -0.55 8.42 8.91 3kexA1 LYS 706 HA -0.17 0.19 0.98 -0.75 4.32 4.56 3kexA1 LYS 706 HB2 -0.31 0.01 0.10 -0.04 1.87 1.62 3kexA1 LYS 706 HB3 -0.11 0.07 0.18 -0.04 1.79 1.89 3kexA1 LYS 706 HG2 -0.18 -0.02 -0.03 -0.04 1.46 1.19 3kexA1 LYS 706 HG3 -0.17 -0.06 -0.34 -0.04 1.46 0.85 3kexA1 LYS 706 HD2 -0.54 0.10 0.08 -0.04 1.69 1.29 3kexA1 LYS 706 HD3 -1.16 -0.01 0.01 -0.04 1.68 0.48 3kexA1 LYS 706 HE2 -0.21 -0.01 -0.04 -0.04 2.99 2.70 3kexA1 LYS 706 HE3 -0.18 -0.03 -0.07 -0.04 2.99 2.67 3kexA1 GLY 707 H -0.12 0.74 0.44 -0.55 8.43 8.94 3kexA1 GLY 707 HA2 -0.05 -0.05 0.61 -0.51 4.01 4.01 3kexA1 GLY 707 HA3 -0.04 0.14 0.53 -0.51 4.01 4.13 3kexA1 VAL 708 H -0.01 0.42 0.28 -0.55 8.24 8.37 3kexA1 VAL 708 HA 0.03 0.31 1.00 -0.75 4.13 4.73 3kexA1 VAL 708 HB 0.02 -0.13 -0.14 -0.04 2.12 1.83 3kexA1 VAL 708 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.63 3kexA1 VAL 708 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 3kexA1 TRP 709 H 0.17 0.28 0.22 -0.55 7.97 8.10 3kexA1 TRP 709 HA -0.06 0.32 0.88 -0.75 4.62 5.00 3kexA1 TRP 709 HB2 -0.15 0.01 -0.14 -0.04 3.23 2.91 3kexA1 TRP 709 HB3 -0.03 -0.03 0.10 -0.04 3.23 3.23 3kexA1 TRP 709 HD1 -0.09 0.01 -0.41 -0.04 7.22 6.69 3kexA1 TRP 709 HE1 0.42 -0.08 -0.14 -0.04 10.20 10.36 3kexA1 TRP 709 HE3 0.05 -0.01 0.02 -0.04 7.59 7.60 3kexA1 TRP 709 HZ2 0.12 -0.03 -0.03 -0.04 7.44 7.47 3kexA1 TRP 709 HZ3 0.06 -0.01 -0.00 -0.04 7.13 7.14 3kexA1 TRP 709 HH2 0.06 -0.02 0.00 -0.04 7.19 7.19 3kexA1 ILE 710 H -0.25 0.59 0.16 -0.55 8.25 8.19 3kexA1 ILE 710 HA -0.41 0.22 0.97 -0.75 4.18 4.20 3kexA1 ILE 710 HB -0.20 0.07 0.18 -0.04 1.89 1.90 3kexA1 ILE 710 HG12 -0.10 0.04 -0.14 -0.04 1.49 1.24 3kexA1 ILE 710 HG13 -0.13 -0.04 -0.21 -0.04 1.21 0.79 3kexA1 ILE 710 HG23 -0.19 0.05 -0.14 -0.04 0.93 0.61 3kexA1 ILE 710 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 3kexA1 PRO 711 HA -0.84 0.10 0.41 -0.51 4.44 3.60 3kexA1 PRO 711 HB2 -0.28 -0.09 0.09 -0.04 2.28 1.95 3kexA1 PRO 711 HB3 -0.94 0.11 0.12 -0.04 2.02 1.27 3kexA1 PRO 711 HG2 -0.32 -0.18 0.10 -0.04 2.03 1.60 3kexA1 PRO 711 HG3 -0.31 0.08 0.10 -0.04 2.03 1.86 3kexA1 PRO 711 HD2 -0.48 0.30 0.46 -0.04 3.68 3.92 3kexA1 PRO 711 HD3 -1.32 0.26 0.17 -0.04 3.65 2.72 3kexA1 GLU 712 H -0.10 0.16 0.14 -0.55 8.60 8.26 3kexA1 GLU 712 HA -0.09 0.17 0.33 -0.75 4.29 3.95 3kexA1 GLU 712 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.17 3kexA1 GLU 712 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 3kexA1 GLU 712 HG2 -0.03 0.04 0.14 -0.04 2.34 2.46 3kexA1 GLU 712 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3kexA1 GLY 713 H -0.15 -0.04 -0.86 -0.55 8.43 6.83 3kexA1 GLY 713 HA2 -0.05 0.15 0.70 -0.51 4.01 4.31 3kexA1 GLY 713 HA3 -0.07 -0.05 0.25 -0.51 4.01 3.63 3kexA1 GLU 714 H -0.16 0.49 -0.07 -0.55 8.60 8.32 3kexA1 GLU 714 HA -0.13 0.09 0.20 -0.75 4.29 3.70 3kexA1 GLU 714 HB2 -0.06 0.18 -0.32 -0.04 2.09 1.85 3kexA1 GLU 714 HB3 -0.06 -0.03 0.15 -0.04 1.99 2.01 3kexA1 GLU 714 HG2 -0.05 -0.05 -0.06 -0.04 2.34 2.14 3kexA1 GLU 714 HG3 -0.08 0.05 -0.02 -0.04 2.34 2.24 3kexA1 SER 715 H -0.09 -0.10 -0.52 -0.55 8.46 7.20 3kexA1 SER 715 HA -0.05 0.15 0.56 -0.75 4.49 4.40 3kexA1 SER 715 HB2 -0.05 -0.11 0.11 -0.04 3.95 3.86 3kexA1 SER 715 HB3 -0.03 0.00 0.03 -0.04 3.93 3.88 3kexA1 ILE 716 H -0.06 0.03 0.09 -0.55 8.25 7.75 3kexA1 ILE 716 HA -0.04 0.24 0.79 -0.75 4.18 4.43 3kexA1 ILE 716 HB -0.01 0.03 0.05 -0.04 1.89 1.93 3kexA1 ILE 716 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.44 3kexA1 ILE 716 HG13 -0.04 -0.11 0.08 -0.04 1.21 1.11 3kexA1 ILE 716 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 3kexA1 ILE 716 HD13 0.02 0.01 -0.25 -0.04 0.88 0.62 3kexA1 LYS 717 H -0.02 0.17 0.12 -0.55 8.42 8.14 3kexA1 LYS 717 HA -0.06 0.24 0.81 -0.75 4.32 4.56 3kexA1 LYS 717 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 3kexA1 LYS 717 HB3 -0.01 -0.04 -0.13 -0.04 1.79 1.57 3kexA1 LYS 717 HG2 -0.07 0.04 -0.22 -0.04 1.46 1.17 3kexA1 LYS 717 HG3 -0.05 0.02 -0.25 -0.04 1.46 1.13 3kexA1 LYS 717 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 3kexA1 LYS 717 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 3kexA1 LYS 717 HE2 -0.05 0.03 -0.11 -0.04 2.99 2.82 3kexA1 LYS 717 HE3 -0.04 0.05 -0.09 -0.04 2.99 2.87 3kexA1 ILE 718 H 0.08 0.48 0.20 -0.55 8.25 8.46 3kexA1 ILE 718 HA 0.09 0.18 0.73 -0.75 4.18 4.42 3kexA1 ILE 718 HB 0.43 0.06 0.21 -0.04 1.89 2.55 3kexA1 ILE 718 HG12 0.28 -0.02 0.01 -0.04 1.49 1.72 3kexA1 ILE 718 HG13 0.13 0.01 -0.03 -0.04 1.21 1.28 3kexA1 ILE 718 HG23 0.17 0.01 -0.19 -0.04 0.93 0.87 3kexA1 ILE 718 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 3kexA1 PRO 719 HA 0.01 0.13 0.54 -0.51 4.44 4.62 3kexA1 PRO 719 HB2 0.13 -0.02 0.15 -0.04 2.28 2.51 3kexA1 PRO 719 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3kexA1 PRO 719 HG2 0.08 0.02 0.15 -0.04 2.03 2.24 3kexA1 PRO 719 HG3 0.05 0.05 0.13 -0.04 2.03 2.22 3kexA1 PRO 719 HD2 0.08 0.07 0.25 -0.04 3.68 4.04 3kexA1 PRO 719 HD3 0.07 0.20 0.37 -0.04 3.65 4.25 3kexA1 VAL 720 H -0.02 1.01 0.57 -0.55 8.24 9.25 3kexA1 VAL 720 HA 0.05 0.07 0.86 -0.75 4.13 4.36 3kexA1 VAL 720 HB -0.08 0.01 -0.03 -0.04 2.12 1.97 3kexA1 VAL 720 HG13 0.01 0.02 -0.38 -0.04 0.97 0.57 3kexA1 VAL 720 HG23 -0.03 -0.03 -0.46 -0.04 0.95 0.38 3kexA1 CYS 721 H -0.00 0.85 0.22 -0.55 8.50 9.02 3kexA1 CYS 721 HA 0.01 0.28 1.15 -0.75 4.58 5.27 3kexA1 CYS 721 HB2 0.14 0.03 -0.22 -0.04 2.97 2.87 3kexA1 CYS 721 HB3 0.03 -0.07 0.01 -0.04 2.97 2.91 3kexA1 ILE 722 H 0.01 0.54 0.22 -0.55 8.25 8.47 3kexA1 ILE 722 HA -0.07 0.35 0.91 -0.75 4.18 4.61 3kexA1 ILE 722 HB -0.03 -0.07 0.05 -0.04 1.89 1.80 3kexA1 ILE 722 HG12 -0.13 0.03 -0.28 -0.04 1.49 1.07 3kexA1 ILE 722 HG13 -0.07 -0.07 -0.38 -0.04 1.21 0.65 3kexA1 ILE 722 HG23 -0.09 0.00 -0.30 -0.04 0.93 0.50 3kexA1 ILE 722 HD13 -0.07 0.01 -0.29 -0.04 0.88 0.48 3kexA1 LYS 723 H -0.06 0.79 0.36 -0.55 8.42 8.96 3kexA1 LYS 723 HA 0.01 0.17 0.80 -0.75 4.32 4.55 3kexA1 LYS 723 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 3kexA1 LYS 723 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.80 3kexA1 LYS 723 HG2 -0.06 -0.01 -0.14 -0.04 1.46 1.21 3kexA1 LYS 723 HG3 -0.05 0.00 -0.41 -0.04 1.46 0.96 3kexA1 LYS 723 HD2 0.00 -0.12 -0.37 -0.04 1.69 1.16 3kexA1 LYS 723 HD3 -0.01 0.01 -0.26 -0.04 1.68 1.38 3kexA1 LYS 723 HE2 0.05 0.13 -0.17 -0.04 2.99 2.96 3kexA1 LYS 723 HE3 0.04 0.00 -0.41 -0.04 2.99 2.58 3kexA1 VAL 724 H 0.02 0.43 0.24 -0.55 8.24 8.38 3kexA1 VAL 724 HA -0.08 0.39 1.14 -0.75 4.13 4.83 3kexA1 VAL 724 HB 0.03 -0.06 0.20 -0.04 2.12 2.25 3kexA1 VAL 724 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.65 3kexA1 VAL 724 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.73 3kexA1 ILE 725 H -0.20 0.74 0.27 -0.55 8.25 8.52 3kexA1 ILE 725 HA -0.07 0.12 0.90 -0.75 4.18 4.37 3kexA1 ILE 725 HB -0.48 -0.07 0.05 -0.04 1.89 1.36 3kexA1 ILE 725 HG12 -0.19 0.06 -0.05 -0.04 1.49 1.26 3kexA1 ILE 725 HG13 -0.08 0.09 -0.14 -0.04 1.21 1.04 3kexA1 ILE 725 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 3kexA1 ILE 725 HD13 -0.16 -0.03 -0.24 -0.04 0.88 0.40 3kexA1 GLU 726 H 0.01 0.24 0.15 -0.55 8.60 8.45 3kexA1 GLU 726 HA 0.19 0.16 0.89 -0.75 4.29 4.78 3kexA1 GLU 726 HB2 0.07 -0.03 -0.09 -0.04 2.09 1.99 3kexA1 GLU 726 HB3 0.10 0.08 -0.08 -0.04 1.99 2.04 3kexA1 GLU 726 HG2 0.04 0.06 -0.16 -0.04 2.34 2.23 3kexA1 GLU 726 HG3 0.01 -0.05 -0.48 -0.04 2.34 1.78 3kexA1 ASP 727 H 0.34 0.29 0.13 -0.55 8.40 8.61 3kexA1 ASP 727 HA 0.12 0.14 0.86 -0.75 4.63 5.00 3kexA1 ASP 727 HB2 -0.08 0.08 0.13 -0.04 2.71 2.80 3kexA1 ASP 727 HB3 0.00 0.26 0.30 -0.04 2.70 3.23 3kexA1 LYS 728 H 0.08 0.31 0.04 -0.55 8.42 8.29 3kexA1 LYS 728 HA 0.05 0.07 0.27 -0.75 4.32 3.95 3kexA1 LYS 728 HB2 0.04 -0.08 0.15 -0.04 1.87 1.95 3kexA1 LYS 728 HB3 0.04 0.05 0.02 -0.04 1.79 1.85 3kexA1 LYS 728 HG2 0.08 0.04 0.15 -0.04 1.46 1.68 3kexA1 LYS 728 HG3 0.06 0.03 0.10 -0.04 1.46 1.61 3kexA1 LYS 728 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 3kexA1 LYS 728 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 3kexA1 LYS 728 HE2 0.05 0.02 0.09 -0.04 2.99 3.11 3kexA1 LYS 728 HE3 0.04 0.01 0.07 -0.04 2.99 3.06 3kexA1 SER 729 H 0.03 0.05 -0.19 -0.55 8.46 7.80 3kexA1 SER 729 HA 0.02 0.09 0.24 -0.75 4.49 4.09 3kexA1 SER 729 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 3kexA1 SER 729 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 3kexA1 GLY 730 H 0.03 0.67 -0.55 -0.55 8.43 8.03 3kexA1 GLY 730 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 3kexA1 GLY 730 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 3kexA1 ARG 731 H -0.01 -0.08 -0.22 -0.55 8.46 7.60 3kexA1 ARG 731 HA -0.02 0.21 0.73 -0.75 4.34 4.51 3kexA1 ARG 731 HB2 -0.02 0.00 0.01 -0.04 1.90 1.85 3kexA1 ARG 731 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.74 3kexA1 ARG 731 HG2 -0.02 -0.11 0.07 -0.04 1.67 1.57 3kexA1 ARG 731 HG3 -0.04 0.02 0.02 -0.04 1.67 1.62 3kexA1 ARG 731 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 3kexA1 ARG 731 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3kexA1 GLN 732 H -0.06 -0.00 0.14 -0.55 8.47 7.99 3kexA1 GLN 732 HA -0.09 0.19 0.90 -0.75 4.36 4.61 3kexA1 GLN 732 HB2 -0.20 -0.01 0.06 -0.04 2.15 1.95 3kexA1 GLN 732 HB3 -0.18 0.05 0.13 -0.04 2.02 1.98 3kexA1 GLN 732 HG2 -0.07 0.06 -0.08 -0.04 2.40 2.27 3kexA1 GLN 732 HG3 -0.07 -0.11 -0.04 -0.04 2.39 2.13 3kexA1 GLN 732 HE21 -0.05 0.02 -0.00 -0.04 6.97 6.89 3kexA1 GLN 732 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 3kexA1 SER 733 H -0.14 0.12 0.20 -0.55 8.46 8.08 3kexA1 SER 733 HA -0.09 0.36 1.02 -0.75 4.49 5.03 3kexA1 SER 733 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 3kexA1 SER 733 HB3 -0.03 0.07 -0.05 -0.04 3.93 3.88 3kexA1 PHE 734 H 0.17 0.42 0.03 -0.55 8.34 8.40 3kexA1 PHE 734 HA -0.01 0.18 0.85 -0.75 4.62 4.88 3kexA1 PHE 734 HB2 -0.01 0.20 -0.10 -0.04 3.15 3.20 3kexA1 PHE 734 HB3 -0.01 -0.06 0.11 -0.04 3.06 3.05 3kexA1 PHE 734 HD2 -0.02 0.11 0.02 -0.04 7.28 7.36 3kexA1 PHE 734 HE2 -0.03 -0.07 -0.09 -0.04 7.38 7.15 3kexA1 PHE 734 HZ -0.04 0.07 -0.22 -0.04 7.32 7.09 3kexA1 GLN 735 H 0.00 0.13 -0.33 -0.55 8.47 7.72 3kexA1 GLN 735 HA 0.05 0.08 0.52 -0.75 4.36 4.26 3kexA1 GLN 735 HB2 0.00 0.00 -0.01 -0.04 2.15 2.10 3kexA1 GLN 735 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3kexA1 GLN 735 HG2 0.02 -0.08 -0.22 -0.04 2.40 2.09 3kexA1 GLN 735 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 3kexA1 GLN 735 HE21 0.02 0.03 -0.01 -0.04 6.97 6.98 3kexA1 GLN 735 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 3kexA1 ALA 736 H 0.01 0.07 -0.08 -0.55 8.40 7.86 3kexA1 ALA 736 HA 0.02 0.17 0.79 -0.75 4.34 4.56 3kexA1 ALA 736 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 3kexA1 VAL 737 H 0.02 0.16 0.12 -0.55 8.24 7.99 3kexA1 VAL 737 HA 0.04 0.08 0.69 -0.75 4.13 4.19 3kexA1 VAL 737 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 3kexA1 VAL 737 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.68 3kexA1 VAL 737 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 3kexA1 THR 738 H 0.04 0.10 0.14 -0.55 8.28 8.01 3kexA1 THR 738 HA 0.02 0.26 0.78 -0.75 4.39 4.70 3kexA1 THR 738 HB 0.04 -0.02 0.17 -0.04 4.32 4.48 3kexA1 THR 738 HG23 0.03 0.07 -0.04 -0.04 1.22 1.25 3kexA1 ASP 739 H 0.03 0.21 0.15 -0.55 8.40 8.25 3kexA1 ASP 739 HA 0.02 0.18 0.51 -0.75 4.63 4.58 3kexA1 ASP 739 HB2 0.03 0.07 0.03 -0.04 2.71 2.80 3kexA1 ASP 739 HB3 0.02 0.07 0.09 -0.04 2.70 2.84 3kexA1 HIS 740 H 0.12 0.07 -0.13 -0.55 8.41 7.93 3kexA1 HIS 740 HA -0.00 0.16 0.47 -0.75 4.63 4.51 3kexA1 HIS 740 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 3kexA1 HIS 740 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.15 3kexA1 HIS 740 HD2 -0.04 0.03 -0.33 -0.04 6.97 6.58 3kexA1 HIS 740 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 3kexA1 MET 741 H 0.03 0.05 -0.28 -0.55 8.47 7.72 3kexA1 MET 741 HA -0.16 0.08 0.38 -0.75 4.52 4.07 3kexA1 MET 741 HB2 -0.01 0.15 -0.03 -0.04 2.15 2.22 3kexA1 MET 741 HB3 -0.04 0.05 -0.00 -0.04 2.03 2.00 3kexA1 MET 741 HG2 0.02 0.06 -0.01 -0.04 2.63 2.65 3kexA1 MET 741 HG3 0.05 -0.18 0.09 -0.04 2.56 2.47 3kexA1 MET 741 HE3 0.20 0.06 0.04 -0.04 2.10 2.35 3kexA1 LEU 742 H -0.02 0.17 -0.58 -0.55 8.37 7.39 3kexA1 LEU 742 HA -0.03 0.09 0.27 -0.75 4.35 3.93 3kexA1 LEU 742 HB2 -0.00 0.14 0.04 -0.04 1.64 1.78 3kexA1 LEU 742 HB3 -0.01 0.03 -0.23 -0.04 1.64 1.38 3kexA1 LEU 742 HG -0.00 0.09 -0.08 -0.04 1.64 1.61 3kexA1 LEU 742 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 3kexA1 LEU 742 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.59 3kexA1 ALA 743 H -0.04 0.18 -0.35 -0.55 8.40 7.64 3kexA1 ALA 743 HA -0.00 0.07 0.38 -0.75 4.34 4.02 3kexA1 ALA 743 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 3kexA1 ILE 744 H -0.22 0.53 -0.04 -0.55 8.25 7.96 3kexA1 ILE 744 HA 0.08 0.00 0.46 -0.75 4.18 3.98 3kexA1 ILE 744 HB -0.20 0.03 0.09 -0.04 1.89 1.77 3kexA1 ILE 744 HG12 -0.11 -0.00 -0.08 -0.04 1.49 1.25 3kexA1 ILE 744 HG13 -0.43 0.00 -0.01 -0.04 1.21 0.73 3kexA1 ILE 744 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 3kexA1 ILE 744 HD13 -0.31 -0.03 -0.18 -0.04 0.88 0.31 3kexA1 GLY 745 H -0.07 0.49 -0.33 -0.55 8.43 7.97 3kexA1 GLY 745 HA2 -0.03 -0.07 0.23 -0.51 4.01 3.63 3kexA1 GLY 745 HA3 -0.04 -0.00 0.32 -0.51 4.01 3.78 3kexA1 SER 746 H -0.01 0.21 -0.67 -0.55 8.46 7.45 3kexA1 SER 746 HA -0.01 0.16 0.89 -0.75 4.49 4.78 3kexA1 SER 746 HB2 -0.01 0.00 0.23 -0.04 3.95 4.14 3kexA1 SER 746 HB3 -0.01 -0.06 0.25 -0.04 3.93 4.07 3kexA1 LEU 747 H 0.04 0.36 -0.07 -0.55 8.37 8.16 3kexA1 LEU 747 HA -0.00 0.09 0.62 -0.75 4.35 4.30 3kexA1 LEU 747 HB2 0.13 0.08 0.12 -0.04 1.64 1.92 3kexA1 LEU 747 HB3 0.14 -0.13 -0.06 -0.04 1.64 1.54 3kexA1 LEU 747 HG -0.02 0.21 0.01 -0.04 1.64 1.80 3kexA1 LEU 747 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 3kexA1 LEU 747 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.49 3kexA1 ASP 748 H 0.17 0.19 0.09 -0.55 8.40 8.30 3kexA1 ASP 748 HA -0.07 0.06 0.72 -0.75 4.63 4.58 3kexA1 ASP 748 HB2 -0.01 0.15 -0.36 -0.04 2.71 2.45 3kexA1 ASP 748 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 3kexA1 HIS 749 H -0.21 0.30 0.10 -0.55 8.41 8.06 3kexA1 HIS 749 HA -0.41 0.17 0.67 -0.75 4.63 4.31 3kexA1 HIS 749 HB2 -2.31 0.13 -0.18 -0.04 3.26 0.86 3kexA1 HIS 749 HB3 -0.74 -0.02 -0.12 -0.04 3.20 2.28 3kexA1 HIS 749 HD2 -0.09 0.10 0.04 -0.04 6.97 6.98 3kexA1 HIS 749 HE1 0.14 0.03 -0.10 -0.04 7.75 7.78 3kexA1 ALA 750 H -0.93 0.18 0.12 -0.55 8.40 7.22 3kexA1 ALA 750 HA -0.28 0.10 0.35 -0.75 4.34 3.75 3kexA1 ALA 750 HB3 -0.54 0.01 0.11 -0.04 1.41 0.95 3kexA1 HIS 751 H 0.38 -0.03 -0.49 -0.55 8.41 7.73 3kexA1 HIS 751 HA 0.03 0.41 1.04 -0.75 4.63 5.35 3kexA1 HIS 751 HB2 0.16 -0.13 0.14 -0.04 3.26 3.40 3kexA1 HIS 751 HB3 0.07 -0.02 0.14 -0.04 3.20 3.34 3kexA1 HIS 751 HD2 0.22 -0.05 0.00 -0.04 6.97 7.09 3kexA1 HIS 751 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 3kexA1 ILE 752 H -0.00 0.61 -0.11 -0.55 8.25 8.20 3kexA1 ILE 752 HA 0.06 0.07 0.48 -0.75 4.18 4.04 3kexA1 ILE 752 HB -0.00 0.02 -0.27 -0.04 1.89 1.60 3kexA1 ILE 752 HG12 -0.13 -0.05 -0.51 -0.04 1.49 0.76 3kexA1 ILE 752 HG13 -0.17 -0.03 -0.09 -0.04 1.21 0.87 3kexA1 ILE 752 HG23 -0.23 0.02 -0.03 -0.04 0.93 0.65 3kexA1 ILE 752 HD13 -0.32 0.02 -0.19 -0.04 0.88 0.34 3kexA1 VAL 753 H 0.19 0.78 0.10 -0.55 8.24 8.77 3kexA1 VAL 753 HA 0.04 0.11 0.76 -0.75 4.13 4.28 3kexA1 VAL 753 HB 0.09 -0.11 0.19 -0.04 2.12 2.25 3kexA1 VAL 753 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 3kexA1 VAL 753 HG23 0.04 0.03 -0.29 -0.04 0.95 0.70 3kexA1 ARG 754 H 0.03 0.21 -0.02 -0.55 8.46 8.13 3kexA1 ARG 754 HA 0.12 0.08 0.32 -0.75 4.34 4.11 3kexA1 ARG 754 HB2 -0.00 0.02 0.13 -0.04 1.90 2.00 3kexA1 ARG 754 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.79 3kexA1 ARG 754 HG2 -0.01 -0.12 -0.69 -0.04 1.67 0.81 3kexA1 ARG 754 HG3 0.00 0.22 -0.10 -0.04 1.67 1.75 3kexA1 ARG 754 HD2 -0.03 0.02 -0.12 -0.04 3.22 3.06 3kexA1 ARG 754 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 3kexA1 LEU 755 H 0.06 0.27 0.16 -0.55 8.37 8.31 3kexA1 LEU 755 HA -0.05 0.09 0.86 -0.75 4.35 4.51 3kexA1 LEU 755 HB2 -0.11 -0.04 0.02 -0.04 1.64 1.47 3kexA1 LEU 755 HB3 -0.02 0.12 0.10 -0.04 1.64 1.80 3kexA1 LEU 755 HG -0.03 -0.01 -0.25 -0.04 1.64 1.30 3kexA1 LEU 755 HD13 -0.08 0.10 0.06 -0.04 0.93 0.97 3kexA1 LEU 755 HD23 -0.09 -0.03 -0.16 -0.04 0.89 0.57 3kexA1 LEU 756 H -0.04 0.43 0.42 -0.55 8.37 8.64 3kexA1 LEU 756 HA -0.03 0.05 0.46 -0.75 4.35 4.08 3kexA1 LEU 756 HB2 -0.06 0.07 -0.10 -0.04 1.64 1.50 3kexA1 LEU 756 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 3kexA1 LEU 756 HG -0.05 -0.09 -0.03 -0.04 1.64 1.43 3kexA1 LEU 756 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.59 3kexA1 LEU 756 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 3kexA1 GLY 757 H 0.05 0.31 0.13 -0.55 8.43 8.37 3kexA1 GLY 757 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 3kexA1 GLY 757 HA3 0.16 0.10 0.47 -0.51 4.01 4.23 3kexA1 LEU 758 H 0.05 0.52 0.30 -0.55 8.37 8.69 3kexA1 LEU 758 HA 0.03 0.25 1.03 -0.75 4.35 4.91 3kexA1 LEU 758 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 3kexA1 LEU 758 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3kexA1 LEU 758 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 3kexA1 LEU 758 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 3kexA1 LEU 758 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.69 3kexA1 CYS 759 H 0.01 0.31 0.16 -0.55 8.50 8.44 3kexA1 CYS 759 HA 0.09 0.17 0.79 -0.75 4.58 4.87 3kexA1 CYS 759 HB2 0.13 -0.04 -0.18 -0.04 2.97 2.84 3kexA1 CYS 759 HB3 0.01 -0.01 0.13 -0.04 2.97 3.07 3kexA1 PRO 760 HA 0.05 0.06 0.40 -0.51 4.44 4.44 3kexA1 PRO 760 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.27 3kexA1 PRO 760 HB3 0.06 0.11 -0.05 -0.04 2.02 2.10 3kexA1 PRO 760 HG2 0.03 0.03 0.02 -0.04 2.03 2.06 3kexA1 PRO 760 HG3 0.03 -0.03 -0.05 -0.04 2.03 1.94 3kexA1 PRO 760 HD2 0.04 0.15 0.17 -0.04 3.68 4.01 3kexA1 PRO 760 HD3 0.04 0.10 -0.05 -0.04 3.65 3.70 3kexA1 GLY 761 H 0.10 0.74 0.09 -0.55 8.43 8.81 3kexA1 GLY 761 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 3kexA1 GLY 761 HA3 0.04 0.15 0.50 -0.51 4.01 4.20 3kexA1 SER 762 H 0.04 0.18 0.11 -0.55 8.46 8.25 3kexA1 SER 762 HA 0.07 -0.07 0.38 -0.75 4.49 4.11 3kexA1 SER 762 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 3kexA1 SER 762 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 3kexA1 SER 763 H 0.06 0.11 -0.35 -0.55 8.46 7.74 3kexA1 SER 763 HA 0.21 0.11 0.90 -0.75 4.49 4.96 3kexA1 SER 763 HB2 -0.03 0.27 0.02 -0.04 3.95 4.17 3kexA1 SER 763 HB3 0.05 -0.08 -0.09 -0.04 3.93 3.77 3kexA1 LEU 764 H -0.62 0.35 0.23 -0.55 8.37 7.78 3kexA1 LEU 764 HA -0.14 0.12 0.48 -0.75 4.35 4.06 3kexA1 LEU 764 HB2 -1.22 0.00 0.07 -0.04 1.64 0.45 3kexA1 LEU 764 HB3 -0.73 -0.07 0.10 -0.04 1.64 0.90 3kexA1 LEU 764 HG -0.23 -0.02 -0.23 -0.04 1.64 1.12 3kexA1 LEU 764 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3kexA1 LEU 764 HD23 -0.18 -0.00 -0.06 -0.04 0.89 0.60 3kexA1 GLN 765 H -0.09 0.24 0.15 -0.55 8.47 8.23 3kexA1 GLN 765 HA -0.10 0.40 1.10 -0.75 4.36 5.01 3kexA1 GLN 765 HB2 -0.05 0.01 0.18 -0.04 2.15 2.25 3kexA1 GLN 765 HB3 -0.08 -0.02 -0.09 -0.04 2.02 1.78 3kexA1 GLN 765 HG2 -0.08 0.01 -0.18 -0.04 2.40 2.11 3kexA1 GLN 765 HG3 -0.06 0.12 -0.28 -0.04 2.39 2.13 3kexA1 GLN 765 HE21 -0.06 -0.02 -0.13 -0.04 6.97 6.72 3kexA1 GLN 765 HE22 -0.07 -0.01 -0.14 -0.04 7.69 7.42 3kexA1 LEU 766 H -0.11 0.58 0.25 -0.55 8.37 8.55 3kexA1 LEU 766 HA -0.08 0.16 0.88 -0.75 4.35 4.55 3kexA1 LEU 766 HB2 -0.11 -0.08 0.11 -0.04 1.64 1.52 3kexA1 LEU 766 HB3 -0.13 0.05 0.03 -0.04 1.64 1.55 3kexA1 LEU 766 HG -0.15 0.01 -0.08 -0.04 1.64 1.38 3kexA1 LEU 766 HD13 -0.18 0.00 -0.07 -0.04 0.93 0.64 3kexA1 LEU 766 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.51 3kexA1 VAL 767 H -0.08 0.56 0.35 -0.55 8.24 8.52 3kexA1 VAL 767 HA -0.13 0.31 1.06 -0.75 4.13 4.61 3kexA1 VAL 767 HB -0.28 0.02 0.02 -0.04 2.12 1.84 3kexA1 VAL 767 HG13 -0.43 -0.02 -0.26 -0.04 0.97 0.21 3kexA1 VAL 767 HG23 -0.36 0.01 -0.34 -0.04 0.95 0.21 3kexA1 THR 768 H -0.08 0.62 0.35 -0.55 8.28 8.62 3kexA1 THR 768 HA -0.05 0.03 0.91 -0.75 4.39 4.53 3kexA1 THR 768 HB -0.02 0.02 0.15 -0.04 4.32 4.42 3kexA1 THR 768 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 3kexA1 GLN 769 H -0.02 0.19 0.15 -0.55 8.47 8.24 3kexA1 GLN 769 HA 0.02 0.11 0.55 -0.75 4.36 4.29 3kexA1 GLN 769 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 3kexA1 GLN 769 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 3kexA1 GLN 769 HG2 0.01 0.05 0.07 -0.04 2.40 2.49 3kexA1 GLN 769 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.34 3kexA1 GLN 769 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3kexA1 GLN 769 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 3kexA1 TYR 770 H 0.14 0.26 0.12 -0.55 8.29 8.25 3kexA1 TYR 770 HA -0.02 0.11 0.73 -0.75 4.56 4.63 3kexA1 TYR 770 HB2 -0.01 0.01 -0.29 -0.04 3.06 2.73 3kexA1 TYR 770 HB3 0.00 0.03 -0.03 -0.04 2.98 2.94 3kexA1 TYR 770 HD2 -0.00 0.00 -0.09 -0.04 7.15 7.02 3kexA1 TYR 770 HE2 -0.00 0.00 -0.09 -0.04 6.85 6.72 3kexA1 LEU 771 H -0.30 0.18 0.01 -0.55 8.37 7.71 3kexA1 LEU 771 HA -0.27 0.26 0.91 -0.75 4.35 4.50 3kexA1 LEU 771 HB2 -0.16 -0.07 0.08 -0.04 1.64 1.45 3kexA1 LEU 771 HB3 -0.15 0.27 0.01 -0.04 1.64 1.73 3kexA1 LEU 771 HG -0.08 0.03 -0.26 -0.04 1.64 1.29 3kexA1 LEU 771 HD13 -0.06 -0.00 -0.30 -0.04 0.93 0.53 3kexA1 LEU 771 HD23 -0.07 0.05 -0.44 -0.04 0.89 0.38 3kexA1 PRO 772 HA -0.38 0.04 0.30 -0.51 4.44 3.90 3kexA1 PRO 772 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.18 3kexA1 PRO 772 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 3kexA1 PRO 772 HG2 -0.05 0.04 0.05 -0.04 2.03 2.04 3kexA1 PRO 772 HG3 -0.12 0.02 0.00 -0.04 2.03 1.88 3kexA1 PRO 772 HD2 -0.18 0.14 0.18 -0.04 3.68 3.78 3kexA1 PRO 772 HD3 -0.34 0.44 0.19 -0.04 3.65 3.90 3kexA1 LEU 773 H -0.17 0.13 -0.56 -0.55 8.37 7.22 3kexA1 LEU 773 HA -0.04 0.07 0.43 -0.75 4.35 4.05 3kexA1 LEU 773 HB2 -0.13 0.29 -0.03 -0.04 1.64 1.73 3kexA1 LEU 773 HB3 -0.15 -0.03 0.02 -0.04 1.64 1.44 3kexA1 LEU 773 HG -0.06 -0.07 -0.12 -0.04 1.64 1.35 3kexA1 LEU 773 HD13 -0.06 0.02 -0.39 -0.04 0.93 0.47 3kexA1 LEU 773 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3kexA1 GLY 774 H -0.13 0.23 -0.48 -0.55 8.43 7.50 3kexA1 GLY 774 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.72 3kexA1 GLY 774 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 3kexA1 SER 775 H -0.02 0.02 0.16 -0.55 8.46 8.08 3kexA1 SER 775 HA -0.07 0.18 0.52 -0.75 4.49 4.37 3kexA1 SER 775 HB2 -0.03 0.18 0.28 -0.04 3.95 4.34 3kexA1 SER 775 HB3 -0.02 0.03 0.21 -0.04 3.93 4.11 3kexA1 LEU 776 H -0.09 0.79 0.38 -0.55 8.37 8.89 3kexA1 LEU 776 HA -0.20 0.16 0.51 -0.75 4.35 4.07 3kexA1 LEU 776 HB2 -0.44 -0.01 -0.14 -0.04 1.64 1.02 3kexA1 LEU 776 HB3 -0.16 0.08 0.08 -0.04 1.64 1.59 3kexA1 LEU 776 HG -0.20 -0.02 -0.07 -0.04 1.64 1.31 3kexA1 LEU 776 HD13 -0.50 -0.01 -0.13 -0.04 0.93 0.25 3kexA1 LEU 776 HD23 0.02 -0.00 -0.31 -0.04 0.89 0.56 3kexA1 LEU 777 H 0.01 0.30 -0.07 -0.55 8.37 8.06 3kexA1 LEU 777 HA 0.10 0.12 0.36 -0.75 4.35 4.18 3kexA1 LEU 777 HB2 0.08 -0.16 -0.31 -0.04 1.64 1.21 3kexA1 LEU 777 HB3 0.05 -0.04 -0.11 -0.04 1.64 1.51 3kexA1 LEU 777 HG 0.11 0.09 -0.22 -0.04 1.64 1.57 3kexA1 LEU 777 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.91 3kexA1 LEU 777 HD23 0.07 0.03 -0.22 -0.04 0.89 0.73 3kexA1 ASP 778 H 0.05 0.08 -0.16 -0.55 8.40 7.83 3kexA1 ASP 778 HA 0.06 0.07 0.31 -0.75 4.63 4.32 3kexA1 ASP 778 HB2 0.05 0.03 0.01 -0.04 2.71 2.76 3kexA1 ASP 778 HB3 0.05 0.06 0.01 -0.04 2.70 2.79 3kexA1 HIS 779 H 0.17 0.04 -1.31 -0.55 8.41 6.76 3kexA1 HIS 779 HA 0.15 0.10 0.52 -0.75 4.63 4.65 3kexA1 HIS 779 HB2 0.01 0.21 0.04 -0.04 3.26 3.49 3kexA1 HIS 779 HB3 0.05 0.16 0.11 -0.04 3.20 3.48 3kexA1 HIS 779 HD2 0.15 0.03 -0.03 -0.04 6.97 7.08 3kexA1 HIS 779 HE1 0.21 -0.01 -0.05 -0.04 7.75 7.85 3kexA1 VAL 780 H 0.23 0.49 0.08 -0.55 8.24 8.50 3kexA1 VAL 780 HA 0.24 0.03 0.37 -0.75 4.13 4.01 3kexA1 VAL 780 HB 0.39 -0.01 0.16 -0.04 2.12 2.62 3kexA1 VAL 780 HG13 0.41 0.04 0.03 -0.04 0.97 1.41 3kexA1 VAL 780 HG23 0.17 0.05 -0.22 -0.04 0.95 0.91 3kexA1 ARG 781 H 0.09 0.08 -1.01 -0.55 8.46 7.06 3kexA1 ARG 781 HA 0.05 0.34 0.98 -0.75 4.34 4.95 3kexA1 ARG 781 HB2 0.04 0.01 0.00 -0.04 1.90 1.91 3kexA1 ARG 781 HB3 0.02 -0.06 0.00 -0.04 1.80 1.72 3kexA1 ARG 781 HG2 0.07 0.19 0.13 -0.04 1.67 2.01 3kexA1 ARG 781 HG3 0.09 0.01 -0.14 -0.04 1.67 1.59 3kexA1 ARG 781 HD2 0.06 -0.11 -0.10 -0.04 3.22 3.02 3kexA1 ARG 781 HD3 0.05 -0.05 0.00 -0.04 3.22 3.18 3kexA1 GLN 782 H -0.05 0.32 -0.05 -0.55 8.47 8.15 3kexA1 GLN 782 HA -0.18 0.11 0.67 -0.75 4.36 4.21 3kexA1 GLN 782 HB2 -0.11 0.02 0.15 -0.04 2.15 2.17 3kexA1 GLN 782 HB3 -0.29 0.06 0.18 -0.04 2.02 1.93 3kexA1 GLN 782 HG2 -0.39 -0.01 0.22 -0.04 2.40 2.17 3kexA1 GLN 782 HG3 -0.15 -0.04 0.09 -0.04 2.39 2.25 3kexA1 GLN 782 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.91 3kexA1 GLN 782 HE22 -0.06 -0.02 0.04 -0.04 7.69 7.60 3kexA1 HIS 783 H -0.08 -0.09 -0.69 -0.55 8.41 7.00 3kexA1 HIS 783 HA -0.10 0.07 0.50 -0.75 4.63 4.34 3kexA1 HIS 783 HB2 -0.19 0.09 -0.13 -0.04 3.26 3.00 3kexA1 HIS 783 HB3 -0.11 -0.10 -0.02 -0.04 3.20 2.93 3kexA1 HIS 783 HD2 -0.61 0.03 -0.11 -0.04 6.97 6.24 3kexA1 HIS 783 HE1 -0.01 -0.10 0.04 -0.04 7.75 7.63 3kexA1 ARG 784 H -0.05 0.07 -0.19 -0.55 8.46 7.73 3kexA1 ARG 784 HA -0.56 0.26 0.40 -0.75 4.34 3.68 3kexA1 ARG 784 HB2 -0.30 0.04 -0.29 -0.04 1.90 1.31 3kexA1 ARG 784 HB3 -0.71 -0.22 0.23 -0.04 1.80 1.06 3kexA1 ARG 784 HG2 -0.15 0.09 0.01 -0.04 1.67 1.58 3kexA1 ARG 784 HG3 -0.17 -0.03 -0.04 -0.04 1.67 1.39 3kexA1 ARG 784 HD2 -0.27 -0.10 0.07 -0.04 3.22 2.87 3kexA1 ARG 784 HD3 -0.09 0.20 0.18 -0.04 3.22 3.47 3kexA1 GLY 785 H -0.90 0.12 0.16 -0.55 8.43 7.27 3kexA1 GLY 785 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 3kexA1 GLY 785 HA3 -0.26 0.01 0.32 -0.51 4.01 3.57 3kexA1 ALA 786 H -0.17 0.23 -0.31 -0.55 8.40 7.61 3kexA1 ALA 786 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 3kexA1 ALA 786 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 3kexA1 LEU 787 H -0.01 0.44 -0.41 -0.55 8.37 7.83 3kexA1 LEU 787 HA -0.04 -0.06 0.41 -0.75 4.35 3.90 3kexA1 LEU 787 HB2 0.10 0.02 -0.07 -0.04 1.64 1.65 3kexA1 LEU 787 HB3 -0.10 -0.12 -0.02 -0.04 1.64 1.36 3kexA1 LEU 787 HG 0.08 0.27 -0.12 -0.04 1.64 1.83 3kexA1 LEU 787 HD13 0.34 -0.04 -0.10 -0.04 0.93 1.09 3kexA1 LEU 787 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 3kexA1 GLY 788 H -0.09 0.05 0.19 -0.55 8.43 8.03 3kexA1 GLY 788 HA2 -0.04 0.23 0.49 -0.51 4.01 4.18 3kexA1 GLY 788 HA3 -0.08 -0.08 0.42 -0.51 4.01 3.75 3kexA1 PRO 789 HA -0.02 0.10 0.43 -0.51 4.44 4.45 3kexA1 PRO 789 HB2 0.00 0.02 -0.12 -0.04 2.28 2.14 3kexA1 PRO 789 HB3 0.01 0.09 0.05 -0.04 2.02 2.12 3kexA1 PRO 789 HG2 -0.02 -0.04 -0.00 -0.04 2.03 1.93 3kexA1 PRO 789 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 3kexA1 PRO 789 HD2 -0.03 0.03 0.27 -0.04 3.68 3.92 3kexA1 PRO 789 HD3 -0.00 0.32 0.20 -0.04 3.65 4.13 3kexA1 GLN 790 H -0.07 0.03 -0.53 -0.55 8.47 7.35 3kexA1 GLN 790 HA -0.04 0.18 0.54 -0.75 4.36 4.28 3kexA1 GLN 790 HB2 -0.04 0.05 0.07 -0.04 2.15 2.20 3kexA1 GLN 790 HB3 -0.07 -0.05 0.07 -0.04 2.02 1.92 3kexA1 GLN 790 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.33 3kexA1 GLN 790 HG3 -0.07 -0.03 -0.24 -0.04 2.39 2.00 3kexA1 GLN 790 HE21 -0.00 0.13 0.06 -0.04 6.97 7.11 3kexA1 GLN 790 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 3kexA1 LEU 791 H -0.22 0.26 -0.12 -0.55 8.37 7.74 3kexA1 LEU 791 HA -0.47 0.08 0.59 -0.75 4.35 3.80 3kexA1 LEU 791 HB2 -0.55 0.19 0.15 -0.04 1.64 1.39 3kexA1 LEU 791 HB3 -1.65 0.02 -0.07 -0.04 1.64 -0.10 3kexA1 LEU 791 HG -0.27 -0.08 0.08 -0.04 1.64 1.33 3kexA1 LEU 791 HD13 -0.36 0.02 0.04 -0.04 0.93 0.58 3kexA1 LEU 791 HD23 -0.32 0.01 0.05 -0.04 0.89 0.59 3kexA1 LEU 792 H -0.24 0.49 -0.13 -0.55 8.37 7.94 3kexA1 LEU 792 HA -0.06 0.02 0.22 -0.75 4.35 3.77 3kexA1 LEU 792 HB2 -0.04 0.08 -0.02 -0.04 1.64 1.61 3kexA1 LEU 792 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.60 3kexA1 LEU 792 HG -0.06 0.12 -0.11 -0.04 1.64 1.55 3kexA1 LEU 792 HD13 0.10 0.02 -0.09 -0.04 0.93 0.91 3kexA1 LEU 792 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.79 3kexA1 LEU 793 H -0.09 0.02 -1.30 -0.55 8.37 6.46 3kexA1 LEU 793 HA 0.23 0.11 0.84 -0.75 4.35 4.78 3kexA1 LEU 793 HB2 0.00 0.14 0.03 -0.04 1.64 1.77 3kexA1 LEU 793 HB3 0.06 0.02 -0.02 -0.04 1.64 1.66 3kexA1 LEU 793 HG 0.04 0.01 -0.26 -0.04 1.64 1.40 3kexA1 LEU 793 HD13 0.01 0.15 -0.02 -0.04 0.93 1.02 3kexA1 LEU 793 HD23 -0.13 -0.04 -0.12 -0.04 0.89 0.56 3kexA1 ASN 794 H -0.10 0.26 0.13 -0.55 8.53 8.26 3kexA1 ASN 794 HA 0.05 0.06 0.64 -0.75 4.76 4.76 3kexA1 ASN 794 HB2 -0.20 -0.02 0.34 -0.04 2.88 2.95 3kexA1 ASN 794 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.84 3kexA1 ASN 794 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 3kexA1 ASN 794 HD22 0.04 -0.08 0.12 -0.04 7.74 7.78 3kexA1 TRP 795 H 0.07 0.60 -0.11 -0.55 7.97 7.98 3kexA1 TRP 795 HA -0.03 0.08 0.77 -0.75 4.62 4.69 3kexA1 TRP 795 HB2 0.02 0.07 -0.07 -0.04 3.23 3.22 3kexA1 TRP 795 HB3 -0.00 -0.05 -0.07 -0.04 3.23 3.07 3kexA1 TRP 795 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 3kexA1 TRP 795 HE1 0.01 0.30 -0.24 -0.04 10.20 10.23 3kexA1 TRP 795 HE3 0.07 -0.01 -0.15 -0.04 7.59 7.46 3kexA1 TRP 795 HZ2 0.03 0.22 -0.10 -0.04 7.44 7.54 3kexA1 TRP 795 HZ3 0.19 0.03 -0.11 -0.04 7.13 7.21 3kexA1 TRP 795 HH2 0.36 0.04 -0.10 -0.04 7.19 7.45 3kexA1 GLY 796 H 0.15 0.18 -0.39 -0.55 8.43 7.82 3kexA1 GLY 796 HA2 -0.15 0.05 0.45 -0.51 4.01 3.85 3kexA1 GLY 796 HA3 -0.31 0.12 0.23 -0.51 4.01 3.54 3kexA1 VAL 797 H 0.09 0.36 -0.31 -0.55 8.24 7.82 3kexA1 VAL 797 HA 0.06 0.09 0.45 -0.75 4.13 3.97 3kexA1 VAL 797 HB 0.06 0.05 0.09 -0.04 2.12 2.28 3kexA1 VAL 797 HG13 0.07 0.01 -0.07 -0.04 0.97 0.93 3kexA1 VAL 797 HG23 0.13 0.13 -0.11 -0.04 0.95 1.06 3kexA1 GLN 798 H 0.03 0.43 -0.20 -0.55 8.47 8.19 3kexA1 GLN 798 HA -0.31 0.00 0.35 -0.75 4.36 3.65 3kexA1 GLN 798 HB2 -0.01 0.03 0.23 -0.04 2.15 2.35 3kexA1 GLN 798 HB3 -0.53 -0.01 0.02 -0.04 2.02 1.46 3kexA1 GLN 798 HG2 -0.50 -0.08 0.09 -0.04 2.40 1.86 3kexA1 GLN 798 HG3 -0.02 0.17 0.20 -0.04 2.39 2.70 3kexA1 GLN 798 HE21 0.22 0.08 -0.01 -0.04 6.97 7.23 3kexA1 GLN 798 HE22 0.15 -0.04 0.04 -0.04 7.69 7.80 3kexA1 ILE 799 H 0.03 0.60 -0.21 -0.55 8.25 8.12 3kexA1 ILE 799 HA 0.05 -0.02 0.35 -0.75 4.18 3.81 3kexA1 ILE 799 HB 0.12 0.16 0.04 -0.04 1.89 2.17 3kexA1 ILE 799 HG12 0.02 -0.08 -0.06 -0.04 1.49 1.33 3kexA1 ILE 799 HG13 0.01 0.03 0.01 -0.04 1.21 1.21 3kexA1 ILE 799 HG23 0.29 -0.02 -0.20 -0.04 0.93 0.95 3kexA1 ILE 799 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3kexA1 ALA 800 H 0.09 0.38 -0.62 -0.55 8.40 7.71 3kexA1 ALA 800 HA 0.09 -0.04 0.38 -0.75 4.34 4.02 3kexA1 ALA 800 HB3 0.01 0.08 0.03 -0.04 1.41 1.49 3kexA1 LYS 801 H 0.06 0.50 -0.13 -0.55 8.42 8.30 3kexA1 LYS 801 HA 0.14 0.03 0.47 -0.75 4.32 4.20 3kexA1 LYS 801 HB2 0.27 0.07 0.16 -0.04 1.87 2.32 3kexA1 LYS 801 HB3 0.28 -0.06 0.00 -0.04 1.79 1.97 3kexA1 LYS 801 HG2 0.12 -0.04 -0.01 -0.04 1.46 1.49 3kexA1 LYS 801 HG3 0.09 0.33 0.01 -0.04 1.46 1.85 3kexA1 LYS 801 HD2 0.23 -0.00 -0.05 -0.04 1.69 1.82 3kexA1 LYS 801 HD3 0.27 -0.05 -0.02 -0.04 1.68 1.84 3kexA1 LYS 801 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.00 3kexA1 LYS 801 HE3 0.10 0.02 -0.07 -0.04 2.99 2.99 3kexA1 GLY 802 H 0.07 0.52 0.03 -0.55 8.43 8.50 3kexA1 GLY 802 HA2 -0.33 -0.07 0.36 -0.51 4.01 3.47 3kexA1 GLY 802 HA3 -0.01 0.29 0.33 -0.51 4.01 4.10 3kexA1 MET 803 H -0.04 0.54 -0.23 -0.55 8.47 8.19 3kexA1 MET 803 HA -0.25 -0.01 0.38 -0.75 4.52 3.89 3kexA1 MET 803 HB2 -0.13 0.12 0.12 -0.04 2.15 2.22 3kexA1 MET 803 HB3 -1.28 -0.10 -0.02 -0.04 2.03 0.59 3kexA1 MET 803 HG2 0.06 0.20 0.10 -0.04 2.63 2.94 3kexA1 MET 803 HG3 0.27 -0.03 -0.04 -0.04 2.56 2.72 3kexA1 MET 803 HE3 -0.03 -0.03 -0.02 -0.04 2.10 1.98 3kexA1 TYR 804 H -0.01 0.63 -0.22 -0.55 8.29 8.14 3kexA1 TYR 804 HA -0.20 -0.10 0.52 -0.75 4.56 4.02 3kexA1 TYR 804 HB2 0.04 -0.01 -0.03 -0.04 3.06 3.02 3kexA1 TYR 804 HB3 -0.03 0.15 0.16 -0.04 2.98 3.22 3kexA1 TYR 804 HD2 0.03 -0.03 -0.02 -0.04 7.15 7.08 3kexA1 TYR 804 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 3kexA1 TYR 805 H -0.07 0.74 -0.15 -0.55 8.29 8.26 3kexA1 TYR 805 HA -0.27 -0.01 0.42 -0.75 4.56 3.93 3kexA1 TYR 805 HB2 -0.65 -0.04 0.08 -0.04 3.06 2.41 3kexA1 TYR 805 HB3 -0.42 0.27 0.21 -0.04 2.98 3.00 3kexA1 TYR 805 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.95 3kexA1 TYR 805 HE2 -0.08 0.02 -0.07 -0.04 6.85 6.68 3kexA1 LEU 806 H -0.09 0.56 -0.09 -0.55 8.37 8.21 3kexA1 LEU 806 HA -0.15 0.02 0.36 -0.75 4.35 3.82 3kexA1 LEU 806 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 3kexA1 LEU 806 HB3 -0.08 0.14 0.00 -0.04 1.64 1.67 3kexA1 LEU 806 HG -0.15 0.19 -0.03 -0.04 1.64 1.61 3kexA1 LEU 806 HD13 -0.27 -0.03 -0.13 -0.04 0.93 0.46 3kexA1 LEU 806 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.41 3kexA1 GLU 807 H -0.26 0.48 -0.26 -0.55 8.60 8.01 3kexA1 GLU 807 HA -0.15 -0.05 0.36 -0.75 4.29 3.70 3kexA1 GLU 807 HB2 -0.20 -0.02 0.15 -0.04 2.09 1.97 3kexA1 GLU 807 HB3 -0.27 0.20 0.21 -0.04 1.99 2.09 3kexA1 GLU 807 HG2 -0.28 0.06 -0.14 -0.04 2.34 1.93 3kexA1 GLU 807 HG3 -0.90 -0.07 0.06 -0.04 2.34 1.39 3kexA1 GLU 808 H -0.45 0.53 -0.19 -0.55 8.60 7.94 3kexA1 GLU 808 HA -0.37 -0.05 0.39 -0.75 4.29 3.51 3kexA1 GLU 808 HB2 -0.47 0.31 0.25 -0.04 2.09 2.14 3kexA1 GLU 808 HB3 -0.60 -0.04 0.00 -0.04 1.99 1.31 3kexA1 GLU 808 HG2 -0.48 -0.07 0.05 -0.04 2.34 1.80 3kexA1 GLU 808 HG3 -1.08 0.11 0.04 -0.04 2.34 1.37 3kexA1 HIS 809 H -0.17 0.40 -0.20 -0.55 8.41 7.89 3kexA1 HIS 809 HA -0.15 0.12 0.60 -0.75 4.63 4.44 3kexA1 HIS 809 HB2 -0.26 0.00 0.07 -0.04 3.26 3.03 3kexA1 HIS 809 HB3 -0.14 0.00 0.14 -0.04 3.20 3.16 3kexA1 HIS 809 HD2 -0.12 0.02 -0.01 -0.04 6.97 6.80 3kexA1 HIS 809 HE1 -0.42 -0.05 -0.00 -0.04 7.75 7.24 3kexA1 GLY 810 H -0.06 0.43 -0.69 -0.55 8.43 7.57 3kexA1 GLY 810 HA2 0.24 -0.01 0.26 -0.51 4.01 3.99 3kexA1 GLY 810 HA3 0.08 -0.02 0.24 -0.51 4.01 3.81 3kexA1 MET 811 H 0.08 0.54 -0.34 -0.55 8.47 8.21 3kexA1 MET 811 HA 0.08 0.10 0.81 -0.75 4.52 4.76 3kexA1 MET 811 HB2 0.05 0.11 -0.09 -0.04 2.15 2.18 3kexA1 MET 811 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 3kexA1 MET 811 HG2 0.08 -0.01 -0.18 -0.04 2.63 2.48 3kexA1 MET 811 HG3 0.08 -0.11 -0.53 -0.04 2.56 1.96 3kexA1 MET 811 HE3 0.03 0.02 -0.21 -0.04 2.10 1.90 3kexA1 VAL 812 H 0.02 0.23 0.10 -0.55 8.24 8.03 3kexA1 VAL 812 HA 0.02 0.07 0.61 -0.75 4.13 4.08 3kexA1 VAL 812 HB -0.02 0.08 0.02 -0.04 2.12 2.16 3kexA1 VAL 812 HG13 0.09 -0.03 -0.31 -0.04 0.97 0.68 3kexA1 VAL 812 HG23 -0.30 0.03 -0.21 -0.04 0.95 0.43 3kexA1 HIS 813 H 0.22 0.07 0.10 -0.55 8.41 8.26 3kexA1 HIS 813 HA 0.16 0.01 0.58 -0.75 4.63 4.63 3kexA1 HIS 813 HB2 0.10 0.12 0.02 -0.04 3.26 3.47 3kexA1 HIS 813 HB3 0.15 -0.10 0.10 -0.04 3.20 3.31 3kexA1 HIS 813 HD2 0.12 0.02 -0.13 -0.04 6.97 6.94 3kexA1 HIS 813 HE1 0.09 0.32 -0.25 -0.04 7.75 7.87 3kexA1 ARG 814 H 0.29 0.07 0.05 -0.55 8.46 8.31 3kexA1 ARG 814 HA 0.26 0.01 0.27 -0.75 4.34 4.12 3kexA1 ARG 814 HB2 0.05 0.21 -0.12 -0.04 1.90 2.00 3kexA1 ARG 814 HB3 -0.07 0.05 0.04 -0.04 1.80 1.78 3kexA1 ARG 814 HG2 0.02 -0.05 -0.13 -0.04 1.67 1.48 3kexA1 ARG 814 HG3 0.02 -0.05 -0.53 -0.04 1.67 1.07 3kexA1 ARG 814 HD2 -0.27 0.04 -0.12 -0.04 3.22 2.83 3kexA1 ARG 814 HD3 -0.20 -0.04 -0.18 -0.04 3.22 2.76 3kexA1 ASN 815 H 0.73 0.04 -0.79 -0.55 8.53 7.96 3kexA1 ASN 815 HA 0.09 0.16 0.36 -0.75 4.76 4.62 3kexA1 ASN 815 HB2 0.20 0.03 -0.20 -0.04 2.88 2.87 3kexA1 ASN 815 HB3 0.26 0.13 0.09 -0.04 2.79 3.22 3kexA1 ASN 815 HD21 -0.16 -0.06 -0.04 -0.04 7.03 6.73 3kexA1 ASN 815 HD22 0.04 0.04 -0.01 -0.04 7.74 7.78 3kexA1 LEU 816 H -0.00 0.02 -0.06 -0.55 8.37 7.79 3kexA1 LEU 816 HA -0.43 0.20 0.71 -0.75 4.35 4.07 3kexA1 LEU 816 HB2 -0.45 -0.08 0.02 -0.04 1.64 1.08 3kexA1 LEU 816 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 3kexA1 LEU 816 HG 0.12 0.08 -0.36 -0.04 1.64 1.44 3kexA1 LEU 816 HD13 -0.05 -0.06 -0.00 -0.04 0.93 0.78 3kexA1 LEU 816 HD23 0.26 0.00 -0.10 -0.04 0.89 1.01 3kexA1 ALA 817 H -0.09 0.37 0.15 -0.55 8.40 8.29 3kexA1 ALA 817 HA 0.09 0.19 0.38 -0.75 4.34 4.25 3kexA1 ALA 817 HB3 -0.59 0.04 -0.12 -0.04 1.41 0.70 3kexA1 ALA 818 H 0.18 0.27 0.11 -0.55 8.40 8.41 3kexA1 ALA 818 HA 0.03 0.14 0.38 -0.75 4.34 4.15 3kexA1 ALA 818 HB3 0.13 0.06 0.01 -0.04 1.41 1.57 3kexA1 ARG 819 H -0.02 0.13 -0.14 -0.55 8.46 7.88 3kexA1 ARG 819 HA -0.01 0.01 0.59 -0.75 4.34 4.19 3kexA1 ARG 819 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 3kexA1 ARG 819 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 3kexA1 ARG 819 HG2 -0.23 -0.16 -0.12 -0.04 1.67 1.13 3kexA1 ARG 819 HG3 -0.13 0.08 -0.35 -0.04 1.67 1.23 3kexA1 ARG 819 HD2 -0.16 0.03 -0.08 -0.04 3.22 2.97 3kexA1 ARG 819 HD3 -0.23 0.02 -0.06 -0.04 3.22 2.90 3kexA1 ASN 820 H -0.06 0.07 -0.70 -0.55 8.53 7.29 3kexA1 ASN 820 HA -0.00 0.17 0.65 -0.75 4.76 4.82 3kexA1 ASN 820 HB2 -0.07 -0.14 0.11 -0.04 2.88 2.75 3kexA1 ASN 820 HB3 0.07 0.07 0.24 -0.04 2.79 3.13 3kexA1 ASN 820 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.81 3kexA1 ASN 820 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 3kexA1 VAL 821 H -0.03 0.28 -0.49 -0.55 8.24 7.45 3kexA1 VAL 821 HA -0.01 0.17 0.77 -0.75 4.13 4.32 3kexA1 VAL 821 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 3kexA1 VAL 821 HG13 -0.13 0.00 -0.21 -0.04 0.97 0.60 3kexA1 VAL 821 HG23 0.00 0.07 -0.17 -0.04 0.95 0.81 3kexA1 LEU 822 H -0.05 0.61 0.17 -0.55 8.37 8.55 3kexA1 LEU 822 HA -0.12 0.21 0.90 -0.75 4.35 4.59 3kexA1 LEU 822 HB2 -0.05 -0.00 -0.12 -0.04 1.64 1.43 3kexA1 LEU 822 HB3 -0.09 0.11 -0.13 -0.04 1.64 1.49 3kexA1 LEU 822 HG -0.02 -0.12 -0.41 -0.04 1.64 1.05 3kexA1 LEU 822 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.72 3kexA1 LEU 822 HD23 -0.05 0.02 -0.26 -0.04 0.89 0.56 3kexA1 LEU 823 H -0.17 0.54 0.01 -0.55 8.37 8.19 3kexA1 LEU 823 HA -0.23 0.07 0.69 -0.75 4.35 4.12 3kexA1 LEU 823 HB2 -0.26 0.17 -0.04 -0.04 1.64 1.47 3kexA1 LEU 823 HB3 -0.22 0.03 -0.23 -0.04 1.64 1.18 3kexA1 LEU 823 HG -0.56 -0.02 -0.25 -0.04 1.64 0.77 3kexA1 LEU 823 HD13 -0.50 0.00 -0.34 -0.04 0.93 0.05 3kexA1 LEU 823 HD23 -0.76 0.02 -0.12 -0.04 0.89 -0.01 3kexA1 LYS 824 H -0.07 0.79 0.36 -0.55 8.42 8.94 3kexA1 LYS 824 HA -0.07 0.13 0.88 -0.75 4.32 4.51 3kexA1 LYS 824 HB2 -0.03 0.00 -0.12 -0.04 1.87 1.68 3kexA1 LYS 824 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 3kexA1 LYS 824 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 3kexA1 LYS 824 HG3 -0.03 0.00 -0.02 -0.04 1.46 1.37 3kexA1 LYS 824 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 3kexA1 LYS 824 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 3kexA1 LYS 824 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3kexA1 LYS 824 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3kexA1 SER 825 H 0.01 0.15 0.27 -0.55 8.46 8.35 3kexA1 SER 825 HA 0.01 0.26 0.83 -0.75 4.49 4.84 3kexA1 SER 825 HB2 0.08 -0.30 0.18 -0.04 3.95 3.87 3kexA1 SER 825 HB3 0.05 0.07 0.17 -0.04 3.93 4.18 3kexA1 PRO 826 HA 0.04 0.15 0.36 -0.51 4.44 4.48 3kexA1 PRO 826 HB2 0.07 -0.00 -0.04 -0.04 2.28 2.28 3kexA1 PRO 826 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 3kexA1 PRO 826 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 3kexA1 PRO 826 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 3kexA1 PRO 826 HD2 0.04 0.05 0.18 -0.04 3.68 3.92 3kexA1 PRO 826 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 3kexA1 SER 827 H 0.12 -0.11 -0.63 -0.55 8.46 7.29 3kexA1 SER 827 HA 0.32 0.22 0.84 -0.75 4.49 5.11 3kexA1 SER 827 HB2 0.12 0.01 0.00 -0.04 3.95 4.04 3kexA1 SER 827 HB3 0.09 0.02 -0.03 -0.04 3.93 3.97 3kexA1 GLN 828 H 0.13 0.02 -0.06 -0.55 8.47 8.01 3kexA1 GLN 828 HA 0.22 0.18 0.86 -0.75 4.36 4.86 3kexA1 GLN 828 HB2 0.07 -0.25 0.21 -0.04 2.15 2.15 3kexA1 GLN 828 HB3 0.17 0.16 0.07 -0.04 2.02 2.38 3kexA1 GLN 828 HG2 0.11 -0.17 -0.02 -0.04 2.40 2.28 3kexA1 GLN 828 HG3 0.08 0.05 0.02 -0.04 2.39 2.50 3kexA1 GLN 828 HE21 0.12 0.05 -0.08 -0.04 6.97 7.02 3kexA1 GLN 828 HE22 0.11 -0.09 -0.14 -0.04 7.69 7.53 3kexA1 VAL 829 H 0.01 0.12 0.16 -0.55 8.24 7.98 3kexA1 VAL 829 HA -0.17 0.25 1.04 -0.75 4.13 4.49 3kexA1 VAL 829 HB -0.24 -0.07 -0.03 -0.04 2.12 1.75 3kexA1 VAL 829 HG13 -0.89 0.01 -0.28 -0.04 0.97 -0.22 3kexA1 VAL 829 HG23 -0.19 -0.01 -0.04 -0.04 0.95 0.67 3kexA1 GLN 830 H -0.07 0.45 0.17 -0.55 8.47 8.46 3kexA1 GLN 830 HA 0.09 0.05 0.44 -0.75 4.36 4.19 3kexA1 GLN 830 HB2 0.00 0.01 -0.23 -0.04 2.15 1.88 3kexA1 GLN 830 HB3 0.04 -0.06 -0.62 -0.04 2.02 1.34 3kexA1 GLN 830 HG2 0.08 -0.02 0.11 -0.04 2.40 2.53 3kexA1 GLN 830 HG3 0.05 -0.03 -0.48 -0.04 2.39 1.89 3kexA1 GLN 830 HE21 -0.03 -0.12 0.03 -0.04 6.97 6.81 3kexA1 GLN 830 HE22 -0.04 0.29 0.12 -0.04 7.69 8.02 3kexA1 VAL 831 H 0.07 0.47 0.01 -0.55 8.24 8.25 3kexA1 VAL 831 HA 0.08 0.10 0.64 -0.75 4.13 4.20 3kexA1 VAL 831 HB 0.04 -0.01 0.14 -0.04 2.12 2.26 3kexA1 VAL 831 HG13 0.23 0.00 -0.07 -0.04 0.97 1.10 3kexA1 VAL 831 HG23 0.06 0.01 0.09 -0.04 0.95 1.07 3kexA1 ALA 832 H 0.21 0.53 0.32 -0.55 8.40 8.91 3kexA1 ALA 832 HA 0.29 0.14 0.86 -0.75 4.34 4.87 3kexA1 ALA 832 HB3 0.06 0.01 -0.10 -0.04 1.41 1.34 3kexA1 ASP 833 H -0.09 0.19 0.10 -0.55 8.40 8.05 3kexA1 ASP 833 HA -0.16 0.04 0.29 -0.75 4.63 4.04 3kexA1 ASP 833 HB2 0.09 0.03 -0.46 -0.04 2.71 2.33 3kexA1 ASP 833 HB3 0.11 0.01 0.19 -0.04 2.70 2.97 3kexA1 PHE 834 H -0.78 0.10 -0.17 -0.55 8.34 6.94 3kexA1 PHE 834 HA -1.09 0.18 0.75 -0.75 4.62 3.70 3kexA1 PHE 834 HB2 -0.29 0.02 -0.11 -0.04 3.15 2.73 3kexA1 PHE 834 HB3 -0.56 0.02 -0.15 -0.04 3.06 2.32 3kexA1 PHE 834 HD2 -0.05 -0.01 -0.35 -0.04 7.28 6.83 3kexA1 PHE 834 HE2 -0.03 0.11 -0.05 -0.04 7.38 7.37 3kexA1 PHE 834 HZ -0.03 0.08 -0.11 -0.04 7.32 7.22 3kexA1 GLY 835 H -0.06 0.27 0.25 -0.55 8.43 8.34 3kexA1 GLY 835 HA2 0.11 0.12 0.39 -0.51 4.01 4.12 3kexA1 GLY 835 HA3 0.05 0.11 0.35 -0.51 4.01 4.02 3kexA1 VAL 836 H -0.16 0.20 -1.19 -0.55 8.24 6.54 3kexA1 VAL 836 HA -0.17 0.05 0.09 -0.75 4.13 3.34 3kexA1 VAL 836 HB -0.05 0.06 -0.15 -0.04 2.12 1.94 3kexA1 VAL 836 HG13 -0.26 -0.00 -0.06 -0.04 0.97 0.60 3kexA1 VAL 836 HG23 -0.20 0.03 -0.20 -0.04 0.95 0.53 3kexA1 ALA 837 H -0.11 0.08 -0.62 -0.55 8.40 7.21 3kexA1 ALA 837 HA -0.72 0.15 0.54 -0.75 4.34 3.55 3kexA1 ALA 837 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 3kexA1 ASP 838 H -0.09 0.36 -0.08 -0.55 8.40 8.05 3kexA1 ASP 838 HA -0.16 0.16 0.49 -0.75 4.63 4.35 3kexA1 ASP 838 HB2 -0.32 0.10 0.10 -0.04 2.71 2.55 3kexA1 ASP 838 HB3 -0.47 -0.03 0.16 -0.04 2.70 2.33 3kexA1 LEU 839 H -0.13 0.18 -1.01 -0.55 8.37 6.86 3kexA1 LEU 839 HA 0.07 0.07 0.68 -0.75 4.35 4.41 3kexA1 LEU 839 HB2 -0.12 0.27 -0.07 -0.04 1.64 1.69 3kexA1 LEU 839 HB3 0.06 -0.06 0.02 -0.04 1.64 1.63 3kexA1 LEU 839 HG 0.18 -0.02 -0.27 -0.04 1.64 1.49 3kexA1 LEU 839 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 3kexA1 LEU 839 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 3kexA1 LEU 840 H -0.10 0.40 -0.20 -0.55 8.37 7.92 3kexA1 LEU 840 HA 0.02 0.15 0.88 -0.75 4.35 4.65 3kexA1 LEU 840 HB2 -0.11 0.04 0.01 -0.04 1.64 1.55 3kexA1 LEU 840 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 3kexA1 LEU 840 HG 0.06 0.08 -0.31 -0.04 1.64 1.43 3kexA1 LEU 840 HD13 -0.43 -0.12 -0.11 -0.04 0.93 0.24 3kexA1 LEU 840 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3kexA1 PRO 841 HA -0.02 0.12 0.56 -0.51 4.44 4.58 3kexA1 PRO 841 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 3kexA1 PRO 841 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 3kexA1 PRO 841 HG2 -0.03 -0.04 0.08 -0.04 2.03 2.00 3kexA1 PRO 841 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 3kexA1 PRO 841 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 3kexA1 PRO 841 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 3kexA1 PRO 842 HA 0.02 0.00 0.35 -0.51 4.44 4.30 3kexA1 PRO 842 HB2 0.02 -0.01 0.12 -0.04 2.28 2.37 3kexA1 PRO 842 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3kexA1 PRO 842 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3kexA1 PRO 842 HG3 0.00 0.07 0.12 -0.04 2.03 2.19 3kexA1 PRO 842 HD2 -0.01 0.05 0.21 -0.04 3.68 3.90 3kexA1 PRO 842 HD3 -0.02 0.22 0.27 -0.04 3.65 4.08 3kexA1 ASP 843 H 0.05 0.17 0.08 -0.55 8.40 8.16 3kexA1 ASP 843 HA 0.03 0.13 0.66 -0.75 4.63 4.70 3kexA1 ASP 843 HB2 0.04 0.14 0.03 -0.04 2.71 2.87 3kexA1 ASP 843 HB3 0.06 0.04 0.21 -0.04 2.70 2.97 3kexA1 ASP 844 H 0.03 0.24 0.02 -0.55 8.40 8.14 3kexA1 ASP 844 HA 0.05 0.12 0.39 -0.75 4.63 4.43 3kexA1 ASP 844 HB2 0.03 0.02 0.11 -0.04 2.71 2.82 3kexA1 ASP 844 HB3 0.02 0.08 0.23 -0.04 2.70 2.99 3kexA1 LYS 845 H 0.03 0.06 -0.48 -0.55 8.42 7.47 3kexA1 LYS 845 HA 0.01 0.30 0.97 -0.75 4.32 4.85 3kexA1 LYS 845 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 3kexA1 LYS 845 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 3kexA1 LYS 845 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 3kexA1 LYS 845 HG3 0.00 0.04 0.08 -0.04 1.46 1.54 3kexA1 LYS 845 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 3kexA1 LYS 845 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 3kexA1 LYS 845 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3kexA1 LYS 845 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 3kexA1 GLN 846 H 0.03 0.17 0.10 -0.55 8.47 8.22 3kexA1 GLN 846 HA 0.01 0.14 0.56 -0.75 4.36 4.32 3kexA1 GLN 846 HB2 0.03 -0.07 0.13 -0.04 2.15 2.20 3kexA1 GLN 846 HB3 0.04 0.08 0.14 -0.04 2.02 2.24 3kexA1 GLN 846 HG2 -0.00 0.02 0.17 -0.04 2.40 2.55 3kexA1 GLN 846 HG3 0.02 -0.03 0.13 -0.04 2.39 2.47 3kexA1 GLN 846 HE21 0.18 -0.03 0.05 -0.04 6.97 7.13 3kexA1 GLN 846 HE22 0.09 0.00 0.09 -0.04 7.69 7.83 3kexA1 LEU 847 H 0.01 -0.01 -0.25 -0.55 8.37 7.58 3kexA1 LEU 847 HA -0.04 -0.02 0.59 -0.75 4.35 4.12 3kexA1 LEU 847 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 3kexA1 LEU 847 HB3 0.01 -0.01 0.19 -0.04 1.64 1.80 3kexA1 LEU 847 HG 0.03 -0.08 0.05 -0.04 1.64 1.60 3kexA1 LEU 847 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 3kexA1 LEU 847 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 3kexA1 LEU 848 H -0.03 0.09 0.25 -0.55 8.37 8.13 3kexA1 LEU 848 HA 0.01 0.17 0.29 -0.75 4.35 4.06 3kexA1 LEU 848 HB2 0.00 -0.08 0.04 -0.04 1.64 1.57 3kexA1 LEU 848 HB3 0.00 0.13 -0.23 -0.04 1.64 1.51 3kexA1 LEU 848 HG -0.01 0.31 -0.23 -0.04 1.64 1.68 3kexA1 LEU 848 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.91 3kexA1 LEU 848 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 3kexA1 THR 854 HA 0.45 -0.25 0.22 -0.75 4.39 4.06 3kexA1 THR 854 HB 0.10 -0.01 -0.07 -0.04 4.32 4.29 3kexA1 THR 854 HG23 0.37 0.03 -0.04 -0.04 1.22 1.54 3kexA1 PRO 855 HA 0.29 0.09 0.25 -0.51 4.44 4.56 3kexA1 PRO 855 HB2 0.04 0.07 0.05 -0.04 2.28 2.40 3kexA1 PRO 855 HB3 -0.14 0.04 0.07 -0.04 2.02 1.94 3kexA1 PRO 855 HG2 -0.17 0.05 0.01 -0.04 2.03 1.88 3kexA1 PRO 855 HG3 -0.17 0.02 -0.08 -0.04 2.03 1.76 3kexA1 PRO 855 HD2 -0.03 0.08 0.29 -0.04 3.68 3.99 3kexA1 PRO 855 HD3 -0.05 0.16 -0.66 -0.04 3.65 3.05 3kexA1 ILE 856 H 0.12 0.32 -0.19 -0.55 8.25 7.95 3kexA1 ILE 856 HA 0.06 0.06 0.44 -0.75 4.18 3.98 3kexA1 ILE 856 HB -0.01 0.04 0.04 -0.04 1.89 1.92 3kexA1 ILE 856 HG12 -0.15 0.02 -0.26 -0.04 1.49 1.06 3kexA1 ILE 856 HG13 -0.14 -0.03 0.08 -0.04 1.21 1.08 3kexA1 ILE 856 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 3kexA1 ILE 856 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.70 3kexA1 LYS 857 H 0.26 0.10 -0.38 -0.55 8.42 7.84 3kexA1 LYS 857 HA -0.24 0.14 0.36 -0.75 4.32 3.82 3kexA1 LYS 857 HB2 -1.07 -0.03 -0.05 -0.04 1.87 0.69 3kexA1 LYS 857 HB3 -0.42 0.03 0.07 -0.04 1.79 1.43 3kexA1 LYS 857 HG2 -0.12 -0.02 -0.06 -0.04 1.46 1.21 3kexA1 LYS 857 HG3 0.09 0.01 0.01 -0.04 1.46 1.53 3kexA1 LYS 857 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 3kexA1 LYS 857 HD3 -0.05 0.17 -0.03 -0.04 1.68 1.73 3kexA1 LYS 857 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 3kexA1 LYS 857 HE3 0.10 0.22 0.04 -0.04 2.99 3.31 3kexA1 TRP 858 H 0.34 -0.01 -0.84 -0.55 7.97 6.91 3kexA1 TRP 858 HA 0.12 0.15 0.68 -0.75 4.62 4.82 3kexA1 TRP 858 HB2 0.07 0.09 -0.04 -0.04 3.23 3.31 3kexA1 TRP 858 HB3 0.12 -0.01 0.06 -0.04 3.23 3.36 3kexA1 TRP 858 HD1 0.12 0.09 0.02 -0.04 7.22 7.41 3kexA1 TRP 858 HE1 0.11 -0.11 -0.02 -0.04 10.20 10.13 3kexA1 TRP 858 HE3 0.03 -0.03 -0.36 -0.04 7.59 7.18 3kexA1 TRP 858 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.44 3kexA1 TRP 858 HZ3 0.02 0.00 -0.06 -0.04 7.13 7.06 3kexA1 TRP 858 HH2 0.06 0.04 -0.05 -0.04 7.19 7.20 3kexA1 MET 859 H 0.12 0.01 -0.05 -0.55 8.47 8.00 3kexA1 MET 859 HA -0.00 -0.06 0.46 -0.75 4.52 4.16 3kexA1 MET 859 HB2 -0.05 0.01 0.20 -0.04 2.15 2.28 3kexA1 MET 859 HB3 -0.24 0.08 -0.09 -0.04 2.03 1.74 3kexA1 MET 859 HG2 -0.05 -0.09 -0.06 -0.04 2.63 2.39 3kexA1 MET 859 HG3 0.15 0.03 -0.03 -0.04 2.56 2.67 3kexA1 MET 859 HE3 0.11 0.04 -0.25 -0.04 2.10 1.96 3kexA1 ALA 860 H -0.31 0.11 0.26 -0.55 8.40 7.91 3kexA1 ALA 860 HA -2.99 0.16 0.53 -0.75 4.34 1.28 3kexA1 ALA 860 HB3 -0.21 0.00 0.24 -0.04 1.41 1.40 3kexA1 LEU 861 H -1.52 0.23 0.18 -0.55 8.37 6.72 3kexA1 LEU 861 HA -0.63 0.17 0.30 -0.75 4.35 3.44 3kexA1 LEU 861 HB2 -0.46 0.11 0.13 -0.04 1.64 1.39 3kexA1 LEU 861 HB3 -0.28 -0.01 0.11 -0.04 1.64 1.43 3kexA1 LEU 861 HG -0.67 -0.08 -0.06 -0.04 1.64 0.78 3kexA1 LEU 861 HD13 -0.43 0.01 0.06 -0.04 0.93 0.54 3kexA1 LEU 861 HD23 0.07 0.02 -0.02 -0.04 0.89 0.93 3kexA1 GLU 862 H -0.28 0.13 -0.14 -0.55 8.60 7.76 3kexA1 GLU 862 HA 0.05 0.10 0.45 -0.75 4.29 4.15 3kexA1 GLU 862 HB2 0.10 0.03 0.10 -0.04 2.09 2.27 3kexA1 GLU 862 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 3kexA1 GLU 862 HG2 -0.12 0.12 -0.18 -0.04 2.34 2.12 3kexA1 GLU 862 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3kexA1 SER 863 H -0.34 0.24 -0.37 -0.55 8.46 7.44 3kexA1 SER 863 HA -0.45 -0.15 0.35 -0.75 4.49 3.49 3kexA1 SER 863 HB2 -0.41 0.16 -0.07 -0.04 3.95 3.60 3kexA1 SER 863 HB3 -1.18 -0.03 -0.10 -0.04 3.93 2.57 3kexA1 ILE 864 H -0.38 0.30 -0.40 -0.55 8.25 7.22 3kexA1 ILE 864 HA -0.18 0.08 0.53 -0.75 4.18 3.85 3kexA1 ILE 864 HB -0.50 0.12 0.13 -0.04 1.89 1.60 3kexA1 ILE 864 HG12 -0.19 -0.08 -0.01 -0.04 1.49 1.16 3kexA1 ILE 864 HG13 -0.34 0.06 -0.12 -0.04 1.21 0.77 3kexA1 ILE 864 HG23 -0.21 -0.01 -0.04 -0.04 0.93 0.62 3kexA1 ILE 864 HD13 -0.33 0.03 -0.04 -0.04 0.88 0.50 3kexA1 HIS 865 H -0.35 0.35 -0.02 -0.55 8.41 7.84 3kexA1 HIS 865 HA -0.40 0.13 0.67 -0.75 4.63 4.28 3kexA1 HIS 865 HB2 -0.42 -0.03 0.15 -0.04 3.26 2.92 3kexA1 HIS 865 HB3 -1.42 -0.02 0.01 -0.04 3.20 1.73 3kexA1 HIS 865 HD2 -0.04 -0.07 -0.07 -0.04 6.97 6.75 3kexA1 HIS 865 HE1 -0.12 -0.02 -0.04 -0.04 7.75 7.53 3kexA1 PHE 866 H -0.05 0.47 -0.06 -0.55 8.34 8.14 3kexA1 PHE 866 HA 0.00 0.24 0.88 -0.75 4.62 4.99 3kexA1 PHE 866 HB2 -0.02 0.01 0.11 -0.04 3.15 3.20 3kexA1 PHE 866 HB3 -0.01 -0.01 0.14 -0.04 3.06 3.14 3kexA1 PHE 866 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 3kexA1 PHE 866 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 3kexA1 PHE 866 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.18 3kexA1 GLY 867 H -0.04 0.29 -0.23 -0.55 8.43 7.91 3kexA1 GLY 867 HA2 0.00 0.15 0.34 -0.51 4.01 3.99 3kexA1 GLY 867 HA3 0.14 -0.00 0.36 -0.51 4.01 3.99 3kexA1 LYS 868 H -0.12 0.11 -0.51 -0.55 8.42 7.34 3kexA1 LYS 868 HA 0.05 0.19 0.77 -0.75 4.32 4.57 3kexA1 LYS 868 HB2 0.05 0.15 -0.03 -0.04 1.87 1.99 3kexA1 LYS 868 HB3 0.00 -0.06 -0.08 -0.04 1.79 1.61 3kexA1 LYS 868 HG2 0.00 -0.12 -0.35 -0.04 1.46 0.94 3kexA1 LYS 868 HG3 0.02 0.06 -0.10 -0.04 1.46 1.40 3kexA1 LYS 868 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.67 3kexA1 LYS 868 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 3kexA1 LYS 868 HE2 0.03 -0.11 -0.10 -0.04 2.99 2.77 3kexA1 LYS 868 HE3 0.01 0.05 -0.06 -0.04 2.99 2.96 3kexA1 TYR 869 H 0.26 0.34 0.10 -0.55 8.29 8.43 3kexA1 TYR 869 HA 0.03 0.04 0.79 -0.75 4.56 4.66 3kexA1 TYR 869 HB2 0.01 0.07 0.08 -0.04 3.06 3.18 3kexA1 TYR 869 HB3 0.04 -0.08 -0.04 -0.04 2.98 2.85 3kexA1 TYR 869 HD2 0.04 0.06 -0.08 -0.04 7.15 7.13 3kexA1 TYR 869 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 3kexA1 THR 870 H 0.11 0.12 0.24 -0.55 8.28 8.19 3kexA1 THR 870 HA 0.01 0.31 0.79 -0.75 4.39 4.74 3kexA1 THR 870 HB 0.06 0.20 -0.16 -0.04 4.32 4.38 3kexA1 THR 870 HG23 0.08 -0.06 -0.05 -0.04 1.22 1.15 3kexA1 HIS 871 H 0.05 0.31 0.16 -0.55 8.41 8.38 3kexA1 HIS 871 HA 0.20 0.08 0.48 -0.75 4.63 4.64 3kexA1 HIS 871 HB2 0.14 0.02 0.11 -0.04 3.26 3.50 3kexA1 HIS 871 HB3 0.25 0.03 0.06 -0.04 3.20 3.50 3kexA1 HIS 871 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 3kexA1 HIS 871 HE1 0.02 0.08 -0.00 -0.04 7.75 7.80 3kexA1 GLN 872 H 0.21 0.09 -0.21 -0.55 8.47 8.02 3kexA1 GLN 872 HA 0.16 0.19 0.52 -0.75 4.36 4.47 3kexA1 GLN 872 HB2 0.13 -0.07 -0.01 -0.04 2.15 2.16 3kexA1 GLN 872 HB3 0.12 0.24 0.13 -0.04 2.02 2.47 3kexA1 GLN 872 HG2 0.10 0.16 -0.12 -0.04 2.40 2.51 3kexA1 GLN 872 HG3 0.13 0.04 -0.08 -0.04 2.39 2.44 3kexA1 GLN 872 HE21 0.24 0.01 0.06 -0.04 6.97 7.24 3kexA1 GLN 872 HE22 0.22 0.06 -0.04 -0.04 7.69 7.89 3kexA1 SER 873 H 0.17 0.13 -0.34 -0.55 8.46 7.87 3kexA1 SER 873 HA 0.17 0.16 0.76 -0.75 4.49 4.82 3kexA1 SER 873 HB2 0.04 0.06 0.21 -0.04 3.95 4.21 3kexA1 SER 873 HB3 0.13 0.01 0.24 -0.04 3.93 4.27 3kexA1 ASP 874 H 0.27 0.33 -0.15 -0.55 8.40 8.29 3kexA1 ASP 874 HA 0.32 0.01 0.55 -0.75 4.63 4.76 3kexA1 ASP 874 HB2 0.43 0.28 0.26 -0.04 2.71 3.64 3kexA1 ASP 874 HB3 0.55 0.05 -0.02 -0.04 2.70 3.23 3kexA1 VAL 875 H 0.26 0.26 -0.15 -0.55 8.24 8.07 3kexA1 VAL 875 HA -0.16 0.00 0.38 -0.75 4.13 3.60 3kexA1 VAL 875 HB 0.05 0.07 0.17 -0.04 2.12 2.36 3kexA1 VAL 875 HG13 -0.09 0.04 -0.12 -0.04 0.97 0.77 3kexA1 VAL 875 HG23 -0.69 0.06 0.05 -0.04 0.95 0.33 3kexA1 TRP 876 H 0.42 0.24 -0.30 -0.55 7.97 7.78 3kexA1 TRP 876 HA 0.39 0.22 0.42 -0.75 4.62 4.90 3kexA1 TRP 876 HB2 0.15 0.07 0.24 -0.04 3.23 3.65 3kexA1 TRP 876 HB3 0.15 0.06 0.24 -0.04 3.23 3.64 3kexA1 TRP 876 HD1 0.03 0.18 -0.61 -0.04 7.22 6.77 3kexA1 TRP 876 HE1 -0.41 0.03 -0.32 -0.04 10.20 9.46 3kexA1 TRP 876 HE3 0.12 0.12 0.03 -0.04 7.59 7.81 3kexA1 TRP 876 HZ2 -0.24 0.04 -0.04 -0.04 7.44 7.16 3kexA1 TRP 876 HZ3 0.08 0.06 -0.17 -0.04 7.13 7.06 3kexA1 TRP 876 HH2 -0.00 0.06 0.03 -0.04 7.19 7.23 3kexA1 SER 877 H 0.52 0.31 -0.08 -0.55 8.46 8.67 3kexA1 SER 877 HA 0.54 0.15 0.39 -0.75 4.49 4.82 3kexA1 SER 877 HB2 0.34 0.01 0.14 -0.04 3.95 4.40 3kexA1 SER 877 HB3 0.34 0.07 0.08 -0.04 3.93 4.38 3kexA1 TYR 878 H 0.45 0.35 -0.61 -0.55 8.29 7.92 3kexA1 TYR 878 HA 0.21 -0.04 0.41 -0.75 4.56 4.39 3kexA1 TYR 878 HB2 0.28 -0.06 0.01 -0.04 3.06 3.25 3kexA1 TYR 878 HB3 0.06 0.26 0.21 -0.04 2.98 3.47 3kexA1 TYR 878 HD2 0.07 0.04 -0.13 -0.04 7.15 7.08 3kexA1 TYR 878 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.55 3kexA1 GLY 879 H 0.35 0.65 0.07 -0.55 8.43 8.96 3kexA1 GLY 879 HA2 -0.01 -0.05 0.49 -0.51 4.01 3.94 3kexA1 GLY 879 HA3 0.24 0.14 0.40 -0.51 4.01 4.28 3kexA1 VAL 880 H 0.49 0.51 -0.13 -0.55 8.24 8.55 3kexA1 VAL 880 HA 0.26 -0.01 0.37 -0.75 4.13 3.99 3kexA1 VAL 880 HB 0.22 0.14 0.06 -0.04 2.12 2.50 3kexA1 VAL 880 HG13 -0.58 0.03 0.09 -0.04 0.97 0.47 3kexA1 VAL 880 HG23 -0.40 0.03 -0.04 -0.04 0.95 0.50 3kexA1 THR 881 H 0.23 0.34 -0.81 -0.55 8.28 7.48 3kexA1 THR 881 HA 0.33 -0.02 0.53 -0.75 4.39 4.48 3kexA1 THR 881 HB -0.02 0.17 0.04 -0.04 4.32 4.47 3kexA1 THR 881 HG23 0.09 -0.07 -0.25 -0.04 1.22 0.95 3kexA1 VAL 882 H -0.04 0.50 0.04 -0.55 8.24 8.19 3kexA1 VAL 882 HA -0.02 0.03 0.50 -0.75 4.13 3.88 3kexA1 VAL 882 HB 0.02 0.06 0.13 -0.04 2.12 2.28 3kexA1 VAL 882 HG13 0.10 -0.02 0.03 -0.04 0.97 1.04 3kexA1 VAL 882 HG23 -0.52 0.09 0.06 -0.04 0.95 0.54 3kexA1 TRP 883 H 0.38 0.60 -0.05 -0.55 7.97 8.35 3kexA1 TRP 883 HA 0.09 0.01 0.45 -0.75 4.62 4.42 3kexA1 TRP 883 HB2 0.34 0.06 0.09 -0.04 3.23 3.69 3kexA1 TRP 883 HB3 0.12 0.10 0.13 -0.04 3.23 3.54 3kexA1 TRP 883 HD1 0.30 0.03 -0.01 -0.04 7.22 7.50 3kexA1 TRP 883 HE1 0.09 0.32 -0.08 -0.04 10.20 10.49 3kexA1 TRP 883 HE3 -0.03 0.05 -0.05 -0.04 7.59 7.52 3kexA1 TRP 883 HZ2 -0.08 -0.05 -0.08 -0.04 7.44 7.19 3kexA1 TRP 883 HZ3 -0.09 0.40 -0.24 -0.04 7.13 7.16 3kexA1 TRP 883 HH2 -0.11 0.02 -0.35 -0.04 7.19 6.70 3kexA1 GLU 884 H 0.56 0.55 -0.12 -0.55 8.60 9.04 3kexA1 GLU 884 HA 0.16 0.03 0.36 -0.75 4.29 4.09 3kexA1 GLU 884 HB2 0.28 0.20 0.20 -0.04 2.09 2.73 3kexA1 GLU 884 HB3 0.22 -0.11 -0.06 -0.04 1.99 2.00 3kexA1 GLU 884 HG2 0.41 0.05 0.05 -0.04 2.34 2.81 3kexA1 GLU 884 HG3 0.48 0.21 0.17 -0.04 2.34 3.16 3kexA1 LEU 885 H 0.08 0.25 -0.89 -0.55 8.37 7.26 3kexA1 LEU 885 HA 0.08 -0.01 0.37 -0.75 4.35 4.03 3kexA1 LEU 885 HB2 0.06 0.07 0.25 -0.04 1.64 1.98 3kexA1 LEU 885 HB3 0.03 0.00 0.22 -0.04 1.64 1.84 3kexA1 LEU 885 HG 0.24 -0.01 -0.05 -0.04 1.64 1.78 3kexA1 LEU 885 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.88 3kexA1 LEU 885 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 3kexA1 MET 886 H -0.10 0.64 0.25 -0.55 8.47 8.71 3kexA1 MET 886 HA -0.44 0.05 0.39 -0.75 4.52 3.76 3kexA1 MET 886 HB2 -0.20 -0.00 0.04 -0.04 2.15 1.95 3kexA1 MET 886 HB3 -0.20 -0.07 0.05 -0.04 2.03 1.77 3kexA1 MET 886 HG2 -0.02 0.27 0.18 -0.04 2.63 3.02 3kexA1 MET 886 HG3 0.01 -0.05 -0.01 -0.04 2.56 2.47 3kexA1 MET 886 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 3kexA1 THR 887 H -0.42 0.77 -0.30 -0.55 8.28 7.78 3kexA1 THR 887 HA -0.42 -0.02 0.52 -0.75 4.39 3.71 3kexA1 THR 887 HB -1.38 0.04 -0.05 -0.04 4.32 2.89 3kexA1 THR 887 HG23 -0.56 0.03 -0.13 -0.04 1.22 0.52 3kexA1 PHE 888 H -0.42 0.43 -0.71 -0.55 8.34 7.08 3kexA1 PHE 888 HA 0.01 0.10 0.37 -0.75 4.62 4.35 3kexA1 PHE 888 HB2 -0.06 0.03 -0.12 -0.04 3.15 2.96 3kexA1 PHE 888 HB3 -0.01 0.07 0.34 -0.04 3.06 3.41 3kexA1 PHE 888 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.24 3kexA1 PHE 888 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 3kexA1 PHE 888 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 3kexA1 GLY 889 H -0.04 0.33 -0.27 -0.55 8.43 7.91 3kexA1 GLY 889 HA2 0.09 -0.06 0.20 -0.51 4.01 3.73 3kexA1 GLY 889 HA3 0.09 0.10 0.45 -0.51 4.01 4.14 3kexA1 ALA 890 H -0.14 0.05 -0.05 -0.55 8.40 7.71 3kexA1 ALA 890 HA 0.06 0.15 0.74 -0.75 4.34 4.52 3kexA1 ALA 890 HB3 -0.21 0.01 -0.03 -0.04 1.41 1.15 3kexA1 GLU 891 H 0.14 0.14 0.11 -0.55 8.60 8.45 3kexA1 GLU 891 HA 0.23 0.10 0.54 -0.75 4.29 4.41 3kexA1 GLU 891 HB2 0.13 0.00 0.10 -0.04 2.09 2.29 3kexA1 GLU 891 HB3 0.11 -0.04 0.08 -0.04 1.99 2.10 3kexA1 GLU 891 HG2 0.20 -0.04 0.01 -0.04 2.34 2.47 3kexA1 GLU 891 HG3 0.13 -0.02 -0.02 -0.04 2.34 2.39 3kexA1 PRO 892 HA -0.62 -0.05 0.37 -0.51 4.44 3.63 3kexA1 PRO 892 HB2 -0.53 0.05 0.02 -0.04 2.28 1.77 3kexA1 PRO 892 HB3 -1.28 -0.01 0.09 -0.04 2.02 0.78 3kexA1 PRO 892 HG2 -0.81 0.08 0.10 -0.04 2.03 1.35 3kexA1 PRO 892 HG3 -0.17 0.05 0.12 -0.04 2.03 1.99 3kexA1 PRO 892 HD2 -0.14 0.06 0.17 -0.04 3.68 3.73 3kexA1 PRO 892 HD3 0.23 0.24 0.34 -0.04 3.65 4.42 3kexA1 TYR 893 H -0.67 0.07 0.15 -0.55 8.29 7.29 3kexA1 TYR 893 HA -0.10 -0.04 0.30 -0.75 4.56 3.97 3kexA1 TYR 893 HB2 -0.16 0.23 0.08 -0.04 3.06 3.17 3kexA1 TYR 893 HB3 -0.12 -0.09 0.06 -0.04 2.98 2.79 3kexA1 TYR 893 HD2 -0.28 0.07 -0.22 -0.04 7.15 6.68 3kexA1 TYR 893 HE2 -0.40 0.12 -0.10 -0.04 6.85 6.43 3kexA1 ALA 894 H 0.02 0.06 -0.02 -0.55 8.40 7.91 3kexA1 ALA 894 HA 0.07 0.14 -0.01 -0.75 4.34 3.78 3kexA1 ALA 894 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 3kexA1 GLY 895 H 0.05 -0.02 -0.17 -0.55 8.43 7.74 3kexA1 GLY 895 HA2 0.03 0.25 0.89 -0.51 4.01 4.68 3kexA1 GLY 895 HA3 0.03 -0.05 0.29 -0.51 4.01 3.77 3kexA1 LEU 896 H 0.05 0.36 -0.25 -0.55 8.37 7.98 3kexA1 LEU 896 HA 0.02 0.10 0.59 -0.75 4.35 4.30 3kexA1 LEU 896 HB2 0.04 0.13 -0.04 -0.04 1.64 1.74 3kexA1 LEU 896 HB3 0.00 -0.08 0.07 -0.04 1.64 1.60 3kexA1 LEU 896 HG 0.08 -0.15 -0.14 -0.04 1.64 1.39 3kexA1 LEU 896 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 3kexA1 LEU 896 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 3kexA1 ARG 897 H -0.01 0.09 0.15 -0.55 8.46 8.13 3kexA1 ARG 897 HA -0.01 0.28 0.91 -0.75 4.34 4.76 3kexA1 ARG 897 HB2 -0.02 -0.05 0.08 -0.04 1.90 1.87 3kexA1 ARG 897 HB3 -0.01 0.13 0.05 -0.04 1.80 1.92 3kexA1 ARG 897 HG2 -0.01 0.05 0.12 -0.04 1.67 1.79 3kexA1 ARG 897 HG3 -0.03 -0.25 0.08 -0.04 1.67 1.43 3kexA1 ARG 897 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3kexA1 ARG 897 HD3 -0.01 0.08 0.01 -0.04 3.22 3.26 3kexA1 LEU 898 H -0.03 0.25 0.14 -0.55 8.37 8.18 3kexA1 LEU 898 HA -0.10 0.11 0.22 -0.75 4.35 3.82 3kexA1 LEU 898 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 3kexA1 LEU 898 HB3 -0.05 0.05 -0.00 -0.04 1.64 1.60 3kexA1 LEU 898 HG -0.03 0.03 0.01 -0.04 1.64 1.61 3kexA1 LEU 898 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 3kexA1 LEU 898 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3kexA1 ALA 899 H -0.04 0.07 -0.18 -0.55 8.40 7.70 3kexA1 ALA 899 HA -0.06 0.15 0.46 -0.75 4.34 4.14 3kexA1 ALA 899 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3kexA1 GLU 900 H -0.06 0.31 -0.30 -0.55 8.60 8.00 3kexA1 GLU 900 HA -0.05 0.06 0.63 -0.75 4.29 4.18 3kexA1 GLU 900 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 3kexA1 GLU 900 HB3 -0.05 0.12 0.14 -0.04 1.99 2.16 3kexA1 GLU 900 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 3kexA1 GLU 900 HG3 -0.04 0.02 -0.12 -0.04 2.34 2.16 3kexA1 VAL 901 H -0.14 0.30 -0.31 -0.55 8.24 7.54 3kexA1 VAL 901 HA -0.32 -0.01 0.30 -0.75 4.13 3.35 3kexA1 VAL 901 HB -0.26 0.20 0.07 -0.04 2.12 2.09 3kexA1 VAL 901 HG13 -0.74 -0.02 -0.16 -0.04 0.97 0.01 3kexA1 VAL 901 HG23 -0.31 -0.01 -0.06 -0.04 0.95 0.53 3kexA1 PRO 902 HA -0.16 0.09 0.51 -0.51 4.44 4.37 3kexA1 PRO 902 HB2 -0.04 0.02 0.01 -0.04 2.28 2.24 3kexA1 PRO 902 HB3 -0.14 0.01 0.05 -0.04 2.02 1.90 3kexA1 PRO 902 HG2 -0.09 0.06 0.07 -0.04 2.03 2.03 3kexA1 PRO 902 HG3 -0.16 0.04 0.02 -0.04 2.03 1.89 3kexA1 PRO 902 HD2 -0.10 0.35 -0.39 -0.04 3.68 3.50 3kexA1 PRO 902 HD3 -0.15 0.37 0.09 -0.04 3.65 3.91 3kexA1 ASP 903 H -0.05 0.26 -0.15 -0.55 8.40 7.91 3kexA1 ASP 903 HA 0.00 0.04 0.35 -0.75 4.63 4.27 3kexA1 ASP 903 HB2 -0.03 0.03 0.19 -0.04 2.71 2.87 3kexA1 ASP 903 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.65 3kexA1 LEU 904 H -0.04 0.56 0.02 -0.55 8.37 8.36 3kexA1 LEU 904 HA 0.01 0.00 0.38 -0.75 4.35 3.99 3kexA1 LEU 904 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 3kexA1 LEU 904 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.66 3kexA1 LEU 904 HG -0.10 0.08 0.07 -0.04 1.64 1.66 3kexA1 LEU 904 HD13 0.03 0.01 -0.24 -0.04 0.93 0.69 3kexA1 LEU 904 HD23 -0.06 -0.03 -0.17 -0.04 0.89 0.59 3kexA1 LEU 905 H -0.05 0.33 -0.42 -0.55 8.37 7.69 3kexA1 LEU 905 HA 0.06 0.24 0.42 -0.75 4.35 4.31 3kexA1 LEU 905 HB2 -0.08 0.29 0.21 -0.04 1.64 2.02 3kexA1 LEU 905 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 3kexA1 LEU 905 HG 0.28 -0.06 -0.02 -0.04 1.64 1.80 3kexA1 LEU 905 HD13 0.08 0.06 0.02 -0.04 0.93 1.05 3kexA1 LEU 905 HD23 0.17 -0.03 -0.02 -0.04 0.89 0.97 3kexA1 GLU 906 H 0.02 0.78 0.03 -0.55 8.60 8.88 3kexA1 GLU 906 HA 0.08 -0.05 0.48 -0.75 4.29 4.05 3kexA1 GLU 906 HB2 0.07 0.07 0.14 -0.04 2.09 2.32 3kexA1 GLU 906 HB3 0.04 0.09 0.15 -0.04 1.99 2.22 3kexA1 GLU 906 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.31 3kexA1 GLU 906 HG3 0.09 -0.05 0.10 -0.04 2.34 2.44 3kexA1 LYS 907 H 0.03 0.47 -0.42 -0.55 8.42 7.95 3kexA1 LYS 907 HA 0.04 0.01 0.51 -0.75 4.32 4.12 3kexA1 LYS 907 HB2 0.03 0.14 0.15 -0.04 1.87 2.14 3kexA1 LYS 907 HB3 0.03 -0.09 0.14 -0.04 1.79 1.83 3kexA1 LYS 907 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.36 3kexA1 LYS 907 HG3 0.02 0.23 -0.03 -0.04 1.46 1.63 3kexA1 LYS 907 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 3kexA1 LYS 907 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 3kexA1 LYS 907 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3kexA1 LYS 907 HE3 0.00 -0.04 -0.22 -0.04 2.99 2.69 3kexA1 GLY 908 H 0.07 0.55 -0.58 -0.55 8.43 7.92 3kexA1 GLY 908 HA2 0.09 0.01 0.27 -0.51 4.01 3.87 3kexA1 GLY 908 HA3 0.06 0.04 0.52 -0.51 4.01 4.12 3kexA1 GLU 909 H 0.06 0.47 -0.07 -0.55 8.60 8.51 3kexA1 GLU 909 HA 0.07 0.06 0.77 -0.75 4.29 4.44 3kexA1 GLU 909 HB2 0.04 0.09 0.03 -0.04 2.09 2.21 3kexA1 GLU 909 HB3 0.06 -0.01 -0.11 -0.04 1.99 1.88 3kexA1 GLU 909 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.24 3kexA1 GLU 909 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 3kexA1 ARG 910 H 0.11 0.14 0.11 -0.55 8.46 8.27 3kexA1 ARG 910 HA 0.02 0.14 0.73 -0.75 4.34 4.48 3kexA1 ARG 910 HB2 0.28 0.06 0.03 -0.04 1.90 2.22 3kexA1 ARG 910 HB3 0.58 -0.10 0.13 -0.04 1.80 2.36 3kexA1 ARG 910 HG2 0.14 0.08 -0.06 -0.04 1.67 1.79 3kexA1 ARG 910 HG3 0.27 -0.01 -0.02 -0.04 1.67 1.85 3kexA1 ARG 910 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 3kexA1 ARG 910 HD3 0.11 0.06 -0.50 -0.04 3.22 2.85 3kexA1 LEU 911 H -0.33 0.08 0.08 -0.55 8.37 7.66 3kexA1 LEU 911 HA -0.33 0.00 0.53 -0.75 4.35 3.79 3kexA1 LEU 911 HB2 -0.54 -0.00 0.06 -0.04 1.64 1.12 3kexA1 LEU 911 HB3 -1.03 0.06 0.04 -0.04 1.64 0.67 3kexA1 LEU 911 HG -1.19 0.01 0.03 -0.04 1.64 0.46 3kexA1 LEU 911 HD13 -1.94 0.02 0.03 -0.04 0.93 -1.01 3kexA1 LEU 911 HD23 -1.76 0.01 0.05 -0.04 0.89 -0.86 3kexA1 ALA 912 H 0.12 0.01 0.10 -0.55 8.40 8.08 3kexA1 ALA 912 HA 0.18 0.14 0.43 -0.75 4.34 4.33 3kexA1 ALA 912 HB3 0.10 -0.01 0.06 -0.04 1.41 1.53 3kexA1 GLN 913 H -0.15 0.09 0.10 -0.55 8.47 7.97 3kexA1 GLN 913 HA -0.25 0.14 0.56 -0.75 4.36 4.05 3kexA1 GLN 913 HB2 -1.46 -0.03 0.06 -0.04 2.15 0.68 3kexA1 GLN 913 HB3 -0.39 -0.06 0.13 -0.04 2.02 1.66 3kexA1 GLN 913 HG2 -0.18 0.10 -0.25 -0.04 2.40 2.03 3kexA1 GLN 913 HG3 -0.23 -0.00 -0.02 -0.04 2.39 2.09 3kexA1 GLN 913 HE21 -0.06 -0.22 -0.13 -0.04 6.97 6.52 3kexA1 GLN 913 HE22 -0.08 0.29 0.04 -0.04 7.69 7.90 3kexA1 PRO 914 HA -0.14 0.07 0.42 -0.51 4.44 4.28 3kexA1 PRO 914 HB2 -0.14 -0.10 -0.08 -0.04 2.28 1.92 3kexA1 PRO 914 HB3 -0.32 0.10 -0.17 -0.04 2.02 1.59 3kexA1 PRO 914 HG2 -0.04 0.02 0.03 -0.04 2.03 1.99 3kexA1 PRO 914 HG3 -0.41 0.07 0.04 -0.04 2.03 1.69 3kexA1 PRO 914 HD2 0.16 0.05 0.18 -0.04 3.68 4.03 3kexA1 PRO 914 HD3 0.42 0.30 0.29 -0.04 3.65 4.61 3kexA1 GLN 915 H -0.08 0.17 0.14 -0.55 8.47 8.15 3kexA1 GLN 915 HA -0.05 0.16 0.29 -0.75 4.36 4.01 3kexA1 GLN 915 HB2 -0.01 0.01 0.17 -0.04 2.15 2.27 3kexA1 GLN 915 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 3kexA1 GLN 915 HG2 0.02 -0.01 0.04 -0.04 2.40 2.41 3kexA1 GLN 915 HG3 0.03 0.06 -0.18 -0.04 2.39 2.26 3kexA1 GLN 915 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 3kexA1 GLN 915 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 3kexA1 ILE 916 H -0.08 -0.00 -0.57 -0.55 8.25 7.04 3kexA1 ILE 916 HA -0.01 0.46 1.04 -0.75 4.18 4.93 3kexA1 ILE 916 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 3kexA1 ILE 916 HG12 -0.18 -0.04 -0.07 -0.04 1.49 1.15 3kexA1 ILE 916 HG13 -0.09 -0.05 -0.35 -0.04 1.21 0.69 3kexA1 ILE 916 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.88 3kexA1 ILE 916 HD13 -0.38 0.01 0.02 -0.04 0.88 0.48 3kexA1 CYS 917 H -0.05 0.32 -0.10 -0.55 8.50 8.13 3kexA1 CYS 917 HA -0.00 0.18 0.80 -0.75 4.58 4.79 3kexA1 CYS 917 HB2 0.02 0.05 0.08 -0.04 2.97 3.08 3kexA1 CYS 917 HB3 0.05 -0.07 -0.03 -0.04 2.97 2.88 3kexA1 THR 918 H 0.02 0.65 0.33 -0.55 8.28 8.73 3kexA1 THR 918 HA -0.01 0.15 0.58 -0.75 4.39 4.35 3kexA1 THR 918 HB -0.00 -0.09 0.22 -0.04 4.32 4.41 3kexA1 THR 918 HG23 -0.04 0.14 -0.06 -0.04 1.22 1.22 3kexA1 ILE 919 H 0.01 0.22 0.15 -0.55 8.25 8.08 3kexA1 ILE 919 HA 0.07 0.16 0.43 -0.75 4.18 4.08 3kexA1 ILE 919 HB 0.01 0.06 0.12 -0.04 1.89 2.04 3kexA1 ILE 919 HG12 0.09 -0.06 0.16 -0.04 1.49 1.63 3kexA1 ILE 919 HG13 0.05 0.05 0.04 -0.04 1.21 1.32 3kexA1 ILE 919 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 3kexA1 ILE 919 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 3kexA1 ASP 920 H 0.05 0.06 -0.54 -0.55 8.40 7.42 3kexA1 ASP 920 HA 0.00 0.18 0.76 -0.75 4.63 4.82 3kexA1 ASP 920 HB2 0.20 0.05 0.09 -0.04 2.71 3.01 3kexA1 ASP 920 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 3kexA1 VAL 921 H 0.02 0.22 -0.01 -0.55 8.24 7.91 3kexA1 VAL 921 HA -0.22 0.08 0.50 -0.75 4.13 3.74 3kexA1 VAL 921 HB -0.00 0.08 0.15 -0.04 2.12 2.31 3kexA1 VAL 921 HG13 -0.02 0.00 0.00 -0.04 0.97 0.91 3kexA1 VAL 921 HG23 -0.12 0.00 0.01 -0.04 0.95 0.80 3kexA1 TYR 922 H 0.09 0.18 -0.44 -0.55 8.29 7.57 3kexA1 TYR 922 HA -0.06 0.16 0.77 -0.75 4.56 4.67 3kexA1 TYR 922 HB2 -0.02 0.07 -0.01 -0.04 3.06 3.07 3kexA1 TYR 922 HB3 -0.03 0.04 -0.01 -0.04 2.98 2.93 3kexA1 TYR 922 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 3kexA1 TYR 922 HE2 0.13 0.12 -0.24 -0.04 6.85 6.82 3kexA1 MET 923 H -0.03 0.18 -0.44 -0.55 8.47 7.63 3kexA1 MET 923 HA -0.20 0.10 0.56 -0.75 4.52 4.23 3kexA1 MET 923 HB2 -0.06 0.08 0.20 -0.04 2.15 2.34 3kexA1 MET 923 HB3 -0.08 -0.05 0.02 -0.04 2.03 1.88 3kexA1 MET 923 HG2 0.03 0.68 0.25 -0.04 2.63 3.55 3kexA1 MET 923 HG3 -0.01 -0.07 0.08 -0.04 2.56 2.51 3kexA1 MET 923 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.05 3kexA1 VAL 924 H -0.15 0.28 -0.24 -0.55 8.24 7.59 3kexA1 VAL 924 HA -0.13 0.08 0.45 -0.75 4.13 3.77 3kexA1 VAL 924 HB -0.10 0.08 0.09 -0.04 2.12 2.16 3kexA1 VAL 924 HG13 0.15 0.05 -0.12 -0.04 0.97 1.01 3kexA1 VAL 924 HG23 0.10 -0.01 0.02 -0.04 0.95 1.01 3kexA1 MET 925 H -0.34 0.20 -0.40 -0.55 8.47 7.39 3kexA1 MET 925 HA -0.59 0.03 0.49 -0.75 4.52 3.69 3kexA1 MET 925 HB2 -0.80 0.18 0.06 -0.04 2.15 1.55 3kexA1 MET 925 HB3 -1.23 -0.01 -0.03 -0.04 2.03 0.72 3kexA1 MET 925 HG2 -0.11 -0.01 0.10 -0.04 2.63 2.57 3kexA1 MET 925 HG3 -0.11 0.02 0.07 -0.04 2.56 2.50 3kexA1 MET 925 HE3 0.45 0.02 -0.02 -0.04 2.10 2.51 3kexA1 VAL 926 H -0.72 0.31 -0.32 -0.55 8.24 6.96 3kexA1 VAL 926 HA -0.78 0.05 0.35 -0.75 4.13 2.99 3kexA1 VAL 926 HB -0.32 0.10 0.08 -0.04 2.12 1.94 3kexA1 VAL 926 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 3kexA1 VAL 926 HG23 -0.66 0.13 0.08 -0.04 0.95 0.45 3kexA1 LYS 927 H -0.37 0.32 -0.40 -0.55 8.42 7.42 3kexA1 LYS 927 HA -0.16 0.04 0.51 -0.75 4.32 3.96 3kexA1 LYS 927 HB2 -0.18 0.16 0.15 -0.04 1.87 1.96 3kexA1 LYS 927 HB3 -0.12 -0.01 0.03 -0.04 1.79 1.65 3kexA1 LYS 927 HG2 -0.10 -0.04 0.01 -0.04 1.46 1.29 3kexA1 LYS 927 HG3 -0.16 0.25 0.09 -0.04 1.46 1.60 3kexA1 LYS 927 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.53 3kexA1 LYS 927 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 3kexA1 LYS 927 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3kexA1 LYS 927 HE3 -0.09 0.01 -0.11 -0.04 2.99 2.76 3kexA1 CYS 928 H -0.45 0.34 -0.16 -0.55 8.50 7.67 3kexA1 CYS 928 HA -0.10 -0.01 0.35 -0.75 4.58 4.06 3kexA1 CYS 928 HB2 -0.82 0.22 0.22 -0.04 2.97 2.55 3kexA1 CYS 928 HB3 -0.00 0.03 0.13 -0.04 2.97 3.09 3kexA1 TRP 929 H -0.60 0.26 -0.61 -0.55 7.97 6.48 3kexA1 TRP 929 HA -1.82 0.07 0.63 -0.75 4.62 2.74 3kexA1 TRP 929 HB2 -0.60 0.07 0.01 -0.04 3.23 2.66 3kexA1 TRP 929 HB3 -1.50 -0.05 0.08 -0.04 3.23 1.72 3kexA1 TRP 929 HD1 -1.21 0.03 -0.50 -0.04 7.22 5.50 3kexA1 TRP 929 HE1 -0.30 -0.18 0.05 -0.04 10.20 9.72 3kexA1 TRP 929 HE3 -0.32 0.01 -0.02 -0.04 7.59 7.23 3kexA1 TRP 929 HZ2 -0.14 0.01 -0.57 -0.04 7.44 6.69 3kexA1 TRP 929 HZ3 -0.20 0.17 -0.01 -0.04 7.13 7.04 3kexA1 TRP 929 HH2 -0.24 0.02 -0.08 -0.04 7.19 6.85 3kexA1 MET 930 H -0.11 0.38 -0.45 -0.55 8.47 7.74 3kexA1 MET 930 HA 0.04 -0.02 0.49 -0.75 4.52 4.28 3kexA1 MET 930 HB2 -0.05 0.17 0.23 -0.04 2.15 2.47 3kexA1 MET 930 HB3 0.04 -0.03 0.07 -0.04 2.03 2.07 3kexA1 MET 930 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 3kexA1 MET 930 HG3 0.04 -0.17 -0.03 -0.04 2.56 2.36 3kexA1 MET 930 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 3kexA1 ILE 931 H 0.17 0.16 0.22 -0.55 8.25 8.25 3kexA1 ILE 931 HA 0.39 0.03 0.22 -0.75 4.18 4.07 3kexA1 ILE 931 HB 0.13 -0.03 0.14 -0.04 1.89 2.09 3kexA1 ILE 931 HG12 0.26 -0.05 0.10 -0.04 1.49 1.76 3kexA1 ILE 931 HG13 0.21 0.09 0.15 -0.04 1.21 1.62 3kexA1 ILE 931 HG23 0.12 -0.03 -0.11 -0.04 0.93 0.87 3kexA1 ILE 931 HD13 0.12 0.02 0.06 -0.04 0.88 1.04 3kexA1 ASP 932 H 0.11 0.06 -0.38 -0.55 8.40 7.64 3kexA1 ASP 932 HA 0.09 0.04 0.65 -0.75 4.63 4.66 3kexA1 ASP 932 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 3kexA1 ASP 932 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 3kexA1 GLU 933 H 0.09 0.19 0.25 -0.55 8.60 8.59 3kexA1 GLU 933 HA 0.13 0.16 0.36 -0.75 4.29 4.20 3kexA1 GLU 933 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 3kexA1 GLU 933 HB3 0.09 -0.08 0.01 -0.04 1.99 1.97 3kexA1 GLU 933 HG2 0.07 -0.05 0.02 -0.04 2.34 2.33 3kexA1 GLU 933 HG3 0.10 0.08 0.07 -0.04 2.34 2.55 3kexA1 ASN 934 H 0.06 0.05 -0.20 -0.55 8.53 7.88 3kexA1 ASN 934 HA 0.05 0.07 0.29 -0.75 4.76 4.41 3kexA1 ASN 934 HB2 0.03 0.03 -0.06 -0.04 2.88 2.84 3kexA1 ASN 934 HB3 0.03 0.03 0.10 -0.04 2.79 2.90 3kexA1 ASN 934 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3kexA1 ASN 934 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 3kexA1 ILE 935 H 0.05 0.43 -0.66 -0.55 8.25 7.52 3kexA1 ILE 935 HA 0.01 0.09 0.74 -0.75 4.18 4.27 3kexA1 ILE 935 HB 0.04 0.18 0.08 -0.04 1.89 2.15 3kexA1 ILE 935 HG12 0.04 -0.13 -0.07 -0.04 1.49 1.29 3kexA1 ILE 935 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.14 3kexA1 ILE 935 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 3kexA1 ILE 935 HD13 0.02 0.01 -0.28 -0.04 0.88 0.59 3kexA1 ARG 936 H 0.05 0.23 0.03 -0.55 8.46 8.21 3kexA1 ARG 936 HA -0.03 0.10 0.32 -0.75 4.34 3.98 3kexA1 ARG 936 HB2 0.06 -0.03 0.13 -0.04 1.90 2.01 3kexA1 ARG 936 HB3 0.01 -0.06 0.04 -0.04 1.80 1.74 3kexA1 ARG 936 HG2 0.08 0.14 0.03 -0.04 1.67 1.87 3kexA1 ARG 936 HG3 0.10 0.04 0.04 -0.04 1.67 1.82 3kexA1 ARG 936 HD2 0.17 -0.20 0.10 -0.04 3.22 3.25 3kexA1 ARG 936 HD3 0.27 0.00 0.13 -0.04 3.22 3.58 3kexA1 PRO 937 HA -0.06 0.04 0.45 -0.51 4.44 4.36 3kexA1 PRO 937 HB2 -0.14 -0.03 -0.05 -0.04 2.28 2.02 3kexA1 PRO 937 HB3 -0.07 -0.05 0.08 -0.04 2.02 1.94 3kexA1 PRO 937 HG2 -0.09 0.04 0.04 -0.04 2.03 1.98 3kexA1 PRO 937 HG3 -0.08 0.06 0.06 -0.04 2.03 2.04 3kexA1 PRO 937 HD2 -0.10 0.06 0.01 -0.04 3.68 3.60 3kexA1 PRO 937 HD3 -0.08 0.17 -0.02 -0.04 3.65 3.68 3kexA1 THR 938 H -0.05 0.11 0.20 -0.55 8.28 8.00 3kexA1 THR 938 HA -0.02 0.17 0.67 -0.75 4.39 4.46 3kexA1 THR 938 HB 0.08 0.00 0.16 -0.04 4.32 4.52 3kexA1 THR 938 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 3kexA1 PHE 939 H 0.27 0.22 0.12 -0.55 8.34 8.40 3kexA1 PHE 939 HA -0.20 0.10 0.39 -0.75 4.62 4.16 3kexA1 PHE 939 HB2 0.12 -0.03 0.04 -0.04 3.15 3.24 3kexA1 PHE 939 HB3 -0.06 0.21 0.08 -0.04 3.06 3.25 3kexA1 PHE 939 HD2 -0.15 -0.02 0.04 -0.04 7.28 7.10 3kexA1 PHE 939 HE2 0.05 0.05 -0.03 -0.04 7.38 7.40 3kexA1 PHE 939 HZ 0.12 -0.11 -0.22 -0.04 7.32 7.08 3kexA1 LYS 940 H -0.01 0.03 -0.35 -0.55 8.42 7.53 3kexA1 LYS 940 HA -0.41 0.14 0.43 -0.75 4.32 3.73 3kexA1 LYS 940 HB2 -0.48 0.03 0.07 -0.04 1.87 1.45 3kexA1 LYS 940 HB3 -0.14 -0.08 0.05 -0.04 1.79 1.58 3kexA1 LYS 940 HG2 -0.17 0.03 -0.04 -0.04 1.46 1.24 3kexA1 LYS 940 HG3 -0.18 0.01 -0.17 -0.04 1.46 1.07 3kexA1 LYS 940 HD2 -0.51 -0.00 0.01 -0.04 1.69 1.15 3kexA1 LYS 940 HD3 -0.93 0.01 -0.01 -0.04 1.68 0.72 3kexA1 LYS 940 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 3kexA1 LYS 940 HE3 -0.12 0.00 -0.03 -0.04 2.99 2.80 3kexA1 GLU 941 H -0.08 0.07 -0.13 -0.55 8.60 7.92 3kexA1 GLU 941 HA -0.05 0.06 0.46 -0.75 4.29 4.00 3kexA1 GLU 941 HB2 -0.07 0.11 0.20 -0.04 2.09 2.29 3kexA1 GLU 941 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 3kexA1 GLU 941 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 3kexA1 GLU 941 HG3 -0.05 -0.08 0.10 -0.04 2.34 2.27 3kexA1 LEU 942 H -0.10 0.60 -0.12 -0.55 8.37 8.20 3kexA1 LEU 942 HA 0.06 -0.01 0.33 -0.75 4.35 3.97 3kexA1 LEU 942 HB2 -0.25 0.02 0.07 -0.04 1.64 1.45 3kexA1 LEU 942 HB3 -0.16 0.01 -0.01 -0.04 1.64 1.44 3kexA1 LEU 942 HG -0.16 -0.02 -0.09 -0.04 1.64 1.33 3kexA1 LEU 942 HD13 -0.67 -0.01 -0.22 -0.04 0.93 -0.01 3kexA1 LEU 942 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 3kexA1 ALA 943 H -0.04 0.44 -0.53 -0.55 8.40 7.73 3kexA1 ALA 943 HA 0.05 0.04 0.44 -0.75 4.34 4.11 3kexA1 ALA 943 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 3kexA1 ASN 944 H -0.01 0.42 -0.19 -0.55 8.53 8.20 3kexA1 ASN 944 HA 0.00 0.05 0.50 -0.75 4.76 4.56 3kexA1 ASN 944 HB2 -0.02 0.09 0.21 -0.04 2.88 3.11 3kexA1 ASN 944 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.70 3kexA1 ASN 944 HD21 -0.07 -0.07 -0.12 -0.04 7.03 6.73 3kexA1 ASN 944 HD22 -0.05 -0.07 -0.03 -0.04 7.74 7.55 3kexA1 GLU 945 H 0.02 0.52 -0.00 -0.55 8.60 8.60 3kexA1 GLU 945 HA -0.08 0.03 0.40 -0.75 4.29 3.89 3kexA1 GLU 945 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 3kexA1 GLU 945 HB3 -0.14 -0.01 0.02 -0.04 1.99 1.82 3kexA1 GLU 945 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 3kexA1 GLU 945 HG3 0.00 0.26 0.02 -0.04 2.34 2.57 3kexA1 PHE 946 H 0.31 0.45 -0.12 -0.55 8.34 8.43 3kexA1 PHE 946 HA -0.10 0.00 0.29 -0.75 4.62 4.06 3kexA1 PHE 946 HB2 0.02 0.18 -0.01 -0.04 3.15 3.30 3kexA1 PHE 946 HB3 0.01 0.03 -0.07 -0.04 3.06 2.99 3kexA1 PHE 946 HD2 0.01 0.09 0.09 -0.04 7.28 7.43 3kexA1 PHE 946 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 3kexA1 PHE 946 HZ -0.03 0.02 0.03 -0.04 7.32 7.30 3kexA1 THR 947 H 0.07 0.26 -0.72 -0.55 8.28 7.34 3kexA1 THR 947 HA 0.05 0.07 0.56 -0.75 4.39 4.32 3kexA1 THR 947 HB 0.05 0.23 0.16 -0.04 4.32 4.71 3kexA1 THR 947 HG23 0.01 0.10 0.06 -0.04 1.22 1.35 3kexA1 ARG 948 H -0.04 0.50 0.02 -0.55 8.46 8.39 3kexA1 ARG 948 HA -0.02 0.10 0.67 -0.75 4.34 4.34 3kexA1 ARG 948 HB2 -0.04 -0.05 0.03 -0.04 1.90 1.81 3kexA1 ARG 948 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3kexA1 ARG 948 HG2 -0.05 0.39 0.18 -0.04 1.67 2.15 3kexA1 ARG 948 HG3 -0.12 0.20 0.25 -0.04 1.67 1.95 3kexA1 ARG 948 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3kexA1 ARG 948 HD3 -0.06 -0.07 -0.04 -0.04 3.22 3.01 3kexA1 MET 949 H -0.21 0.76 0.04 -0.55 8.47 8.51 3kexA1 MET 949 HA -0.78 0.05 0.50 -0.75 4.52 3.53 3kexA1 MET 949 HB2 -0.46 0.04 0.01 -0.04 2.15 1.71 3kexA1 MET 949 HB3 -0.60 -0.01 -0.08 -0.04 2.03 1.31 3kexA1 MET 949 HG2 -1.84 -0.02 -0.02 -0.04 2.63 0.72 3kexA1 MET 949 HG3 -0.61 0.03 -0.07 -0.04 2.56 1.88 3kexA1 MET 949 HE3 -0.69 -0.01 -0.22 -0.04 2.10 1.14 3kexA1 ALA 950 H -0.07 0.21 -0.79 -0.55 8.40 7.20 3kexA1 ALA 950 HA -0.01 0.06 0.43 -0.75 4.34 4.07 3kexA1 ALA 950 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 3kexA1 ARG 951 H 0.00 0.32 -0.72 -0.55 8.46 7.51 3kexA1 ARG 951 HA 0.02 0.08 0.57 -0.75 4.34 4.26 3kexA1 ARG 951 HB2 0.05 0.13 0.07 -0.04 1.90 2.10 3kexA1 ARG 951 HB3 0.03 -0.08 0.09 -0.04 1.80 1.80 3kexA1 ARG 951 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 3kexA1 ARG 951 HG3 0.00 0.03 0.20 -0.04 1.67 1.87 3kexA1 ARG 951 HD2 0.02 0.00 0.06 -0.04 3.22 3.26 3kexA1 ARG 951 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 3kexA1 ASP 952 H 0.13 0.27 -0.41 -0.55 8.40 7.83 3kexA1 ASP 952 HA 0.04 0.16 0.60 -0.75 4.63 4.68 3kexA1 ASP 952 HB2 0.13 0.00 0.08 -0.04 2.71 2.89 3kexA1 ASP 952 HB3 -0.00 -0.10 0.12 -0.04 2.70 2.67 3kexA1 PRO 953 HA 0.07 0.12 0.28 -0.51 4.44 4.39 3kexA1 PRO 953 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 3kexA1 PRO 953 HB3 0.00 0.02 -0.34 -0.04 2.02 1.66 3kexA1 PRO 953 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 3kexA1 PRO 953 HG3 0.01 0.13 0.01 -0.04 2.03 2.13 3kexA1 PRO 953 HD2 0.02 0.09 0.04 -0.04 3.68 3.78 3kexA1 PRO 953 HD3 0.03 0.25 -0.40 -0.04 3.65 3.49 3kexA1 PRO 954 HA -0.00 0.38 0.64 -0.51 4.44 4.95 3kexA1 PRO 954 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 3kexA1 PRO 954 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 3kexA1 PRO 954 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 3kexA1 PRO 954 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 3kexA1 PRO 954 HD2 -0.00 0.07 -0.07 -0.04 3.68 3.64 3kexA1 PRO 954 HD3 0.00 0.08 0.11 -0.04 3.65 3.80 3kexA1 ARG 955 H -0.04 0.26 -0.33 -0.55 8.46 7.80 3kexA1 ARG 955 HA -0.17 0.04 0.43 -0.75 4.34 3.88 3kexA1 ARG 955 HB2 -0.17 -0.07 0.09 -0.04 1.90 1.71 3kexA1 ARG 955 HB3 -0.26 0.27 0.14 -0.04 1.80 1.91 3kexA1 ARG 955 HG2 -1.12 -0.02 -0.12 -0.04 1.67 0.38 3kexA1 ARG 955 HG3 -0.36 -0.04 0.11 -0.04 1.67 1.34 3kexA1 ARG 955 HD2 -0.18 -0.03 0.02 -0.04 3.22 2.99 3kexA1 ARG 955 HD3 -0.23 0.04 0.01 -0.04 3.22 3.00 3kexA1 TYR 956 H 0.05 0.28 -0.34 -0.55 8.29 7.73 3kexA1 TYR 956 HA -0.05 0.06 0.98 -0.75 4.56 4.79 3kexA1 TYR 956 HB2 -0.08 0.17 0.04 -0.04 3.06 3.16 3kexA1 TYR 956 HB3 -0.10 -0.19 0.08 -0.04 2.98 2.73 3kexA1 TYR 956 HD2 -0.07 0.07 0.00 -0.04 7.15 7.11 3kexA1 TYR 956 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.71 3kexA1 LEU 957 H 0.05 0.43 0.24 -0.55 8.37 8.55 3kexA1 LEU 957 HA 0.01 0.26 1.08 -0.75 4.35 4.95 3kexA1 LEU 957 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 3kexA1 LEU 957 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 3kexA1 LEU 957 HG 0.02 -0.04 -0.13 -0.04 1.64 1.45 3kexA1 LEU 957 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.86 3kexA1 LEU 957 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 3kexA1 VAL 958 H -0.00 0.73 0.21 -0.55 8.24 8.63 3kexA1 VAL 958 HA 0.00 0.15 0.96 -0.75 4.13 4.48 3kexA1 VAL 958 HB -0.01 0.00 0.08 -0.04 2.12 2.15 3kexA1 VAL 958 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 3kexA1 VAL 958 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 3kexA1 ILE 959 H 0.02 0.18 0.04 -0.55 8.25 7.94 3kexA1 ILE 959 HA 0.08 0.12 0.87 -0.75 4.18 4.50 3kexA1 ILE 959 HB 0.08 0.05 -0.01 -0.04 1.89 1.96 3kexA1 ILE 959 HG12 0.03 -0.08 0.09 -0.04 1.49 1.48 3kexA1 ILE 959 HG13 0.02 -0.03 0.07 -0.04 1.21 1.22 3kexA1 ILE 959 HG23 0.17 0.01 -0.05 -0.04 0.93 1.02 3kexA1 ILE 959 HD13 0.02 0.02 0.00 -0.04 0.88 0.89 3kexA1 LYS 960 H 0.03 0.16 0.13 -0.55 8.42 8.18 3kexA1 LYS 960 HA 0.00 -0.03 0.37 -0.75 4.32 3.90 3kexA1 LYS 960 HB2 0.00 -0.12 0.15 -0.04 1.87 1.87 3kexA1 LYS 960 HB3 -0.01 0.56 0.12 -0.04 1.79 2.42 3kexA1 LYS 960 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 3kexA1 LYS 960 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 3kexA1 LYS 960 HD2 0.00 -0.12 0.03 -0.04 1.69 1.56 3kexA1 LYS 960 HD3 -0.00 0.26 -0.05 -0.04 1.68 1.85 3kexA1 LYS 960 HE2 -0.00 0.03 -0.26 -0.04 2.99 2.72 3kexA1 LYS 960 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 3kexA1 ARG 961 H -0.01 0.10 0.24 -0.55 8.46 8.24 3kexA1 ARG 961 HA -0.01 0.11 0.63 -0.75 4.34 4.31 3kexA1 ARG 961 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 3kexA1 ARG 961 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 3kexA1 ARG 961 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3kexA1 ARG 961 HG3 -0.01 0.01 0.11 -0.04 1.67 1.73 3kexA1 ARG 961 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 3kexA1 ARG 961 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3kexA1 GLU 962 H -0.01 0.10 -0.13 -0.55 8.60 8.01 3kexA1 GLU 962 HA -0.01 0.14 0.72 -0.75 4.29 4.38 3kexA1 GLU 962 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.09 3kexA1 GLU 962 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 3kexA1 GLU 962 HG2 -0.01 -0.11 -0.47 -0.04 2.34 1.71 3kexA1 GLU 962 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 3kexA1 SER 963 H -0.01 0.04 0.13 -0.55 8.46 8.08 3kexA1 SER 963 HA -0.01 0.10 0.61 -0.75 4.49 4.43 3kexA1 SER 963 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 3kexA1 SER 963 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 3kexA1 GLY 964 H -0.01 0.01 0.14 -0.55 8.43 8.03 3kexA1 GLY 964 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 3kexA1 GLY 964 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 3kexA1 PRO 965 HA -0.01 0.14 0.44 -0.51 4.44 4.50 3kexA1 PRO 965 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.26 3kexA1 PRO 965 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3kexA1 PRO 965 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 3kexA1 PRO 965 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3kexA1 PRO 965 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3kexA1 PRO 965 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 3kexA1 GLY 966 H -0.01 0.15 0.04 -0.55 8.43 8.06 3kexA1 GLY 966 HA2 -0.01 -0.07 0.28 -0.51 4.01 3.70 3kexA1 GLY 966 HA3 -0.01 0.21 0.56 -0.51 4.01 4.26 3kexA1 ILE 967 H -0.01 0.09 0.10 -0.55 8.25 7.88 3kexA1 ILE 967 HA -0.01 0.01 0.36 -0.75 4.18 3.79 3kexA1 ILE 967 HB -0.01 0.16 0.13 -0.04 1.89 2.12 3kexA1 ILE 967 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.43 3kexA1 ILE 967 HG13 -0.01 -0.10 -0.32 -0.04 1.21 0.73 3kexA1 ILE 967 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3kexA1 ILE 967 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3kexA1 ALA 968 H -0.01 -0.01 -0.02 -0.55 8.40 7.81 3kexA1 ALA 968 HA -0.01 0.20 0.70 -0.75 4.34 4.47 3kexA1 ALA 968 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 3kexA1 PRO 969 HA -0.01 0.01 0.51 -0.51 4.44 4.44 3kexA1 PRO 969 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 3kexA1 PRO 969 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3kexA1 PRO 969 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 3kexA1 PRO 969 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3kexA1 PRO 969 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 3kexA1 PRO 969 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 3kexA1 GLY 970 H -0.01 0.06 0.14 -0.55 8.43 8.07 3kexA1 GLY 970 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 3kexA1 GLY 970 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.84 3kexA1 PRO 971 HA -0.01 0.06 0.34 -0.51 4.44 4.32 3kexA1 PRO 971 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.15 3kexA1 PRO 971 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3kexA1 PRO 971 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.96 3kexA1 PRO 971 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 3kexA1 PRO 971 HD2 -0.01 -0.01 0.11 -0.04 3.68 3.73 3kexA1 PRO 971 HD3 -0.01 0.24 0.08 -0.04 3.65 3.92 3kexA1 GLU 972 H -0.01 0.16 0.08 -0.55 8.60 8.29 3kexA1 GLU 972 HA -0.02 0.11 0.73 -0.75 4.29 4.36 3kexA1 GLU 972 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 3kexA1 GLU 972 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 3kexA1 GLU 972 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.24 3kexA1 GLU 972 HG3 -0.01 0.33 -0.77 -0.04 2.34 1.85 3kexA1 PRO 973 HA -0.17 0.12 0.46 -0.51 4.44 4.33 3kexA1 PRO 973 HB2 -0.11 -0.06 0.03 -0.04 2.28 2.11 3kexA1 PRO 973 HB3 -0.19 0.05 0.11 -0.04 2.02 1.94 3kexA1 PRO 973 HG2 -0.06 0.03 0.03 -0.04 2.03 2.00 3kexA1 PRO 973 HG3 -0.07 0.05 0.00 -0.04 2.03 1.97 3kexA1 PRO 973 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 3kexA1 PRO 973 HD3 -0.03 0.19 0.06 -0.04 3.65 3.83 3kexA1 HIS 974 H -0.46 0.18 0.01 -0.55 8.41 7.60 3kexA1 HIS 974 HA -0.00 0.16 0.76 -0.75 4.63 4.79 3kexA1 HIS 974 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.36 3kexA1 HIS 974 HB3 -0.00 0.10 -0.08 -0.04 3.20 3.18 3kexA1 HIS 974 HD2 -0.00 0.07 -0.07 -0.04 6.97 6.92 3kexA1 HIS 974 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 3kexA1 GLY 975 H 0.01 0.10 -0.11 -0.55 8.43 7.88 3kexA1 GLY 975 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 3kexA1 GLY 975 HA3 0.05 0.19 0.40 -0.51 4.01 4.14