============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 1 0.900 34.476 22.292 42.469 -99.200 -91.000 PHE 19 1.000 19.613 8.393 67.781 -99.200 -91.000 HIS 26 0.900 12.393 4.555 66.678 -99.200 -91.000 PHE 31 1.000 15.900 -3.492 78.755 -99.200 -91.000 PHE 56 1.000 17.818 6.533 79.327 -99.200 -91.000 TYR 57 0.840 9.370 6.126 77.792 -99.200 -91.000 HIS 63 0.900 3.780 3.886 77.793 -99.200 -91.000 PHE 66 1.000 8.287 7.650 83.561 -99.200 -91.000 PHE 75 1.000 18.844 24.419 82.046 -99.200 -91.000 TYR 77 0.840 14.634 19.074 83.308 -99.200 -91.000 PHE 78 1.000 17.207 9.025 86.034 -99.200 -91.000 TYR 80 0.840 13.693 7.246 89.314 -99.200 -91.000 TRP 100 1.040 31.610 14.268 70.964 -99.200 -91.000 TRP6 100 1.020 29.890 12.721 70.498 -99.200 -91.000 HIS 101 0.900 28.605 18.730 77.341 -99.200 -91.000 TYR 115 0.840 26.861 9.924 88.840 -99.200 -91.000 TYR 139 0.840 11.118 1.961 72.151 -99.200 -91.000 TYR 147 0.840 6.526 3.806 72.697 -99.200 -91.000 TYR 157 0.840 10.315 17.610 70.791 -99.200 -91.000 HIS 167 0.900 29.435 1.162 76.515 -99.200 -91.000 PHE 182 1.000 10.883 5.901 60.616 -99.200 -91.000 HIS 183 0.900 12.901 8.552 58.194 -99.200 -91.000 PHE 188 1.000 27.928 15.287 57.921 -99.200 -91.000 TYR 196 0.840 26.729 18.059 52.971 -99.200 -91.000 PHE 197 1.000 20.282 21.620 50.694 -99.200 -91.000 PHE 202 1.000 14.458 17.270 44.097 -99.200 -91.000 PHE 209 1.000 5.370 29.872 49.693 -99.200 -91.000 PHE 219 1.000 18.818 31.706 51.135 -99.200 -91.000 PHE 221 1.000 24.910 31.270 49.728 -99.200 -91.000 PHE 252 1.000 13.693 37.979 44.774 -99.200 -91.000 HIS 253 0.900 16.731 34.878 37.677 -99.200 -91.000 PHE 261 1.000 9.956 41.305 37.864 -99.200 -91.000 TYR 265 0.840 26.384 40.580 46.551 -99.200 -91.000 HIS 272 0.900 33.397 37.793 49.768 -99.200 -91.000 TRP 278 1.040 27.635 29.416 58.291 -99.200 -91.000 TRP6 278 1.020 25.823 28.047 57.638 -99.200 -91.000 HIS 279 0.900 29.240 34.740 51.760 -99.200 -91.000 PHE 318 1.000 9.928 21.379 43.634 -99.200 -91.000 PHE 322 1.000 14.822 22.858 38.498 -99.200 -91.000 PHE 329 1.000 7.035 28.823 33.528 -99.200 -91.000 PHE 337 1.000 23.817 25.298 48.362 -99.200 -91.000 PHE 358 1.000 15.652 22.870 54.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okqA1 HIS 2744 HA 0.01 -0.16 0.20 -0.75 4.63 3.92 1okqA1 HIS 2744 HB2 -0.00 0.15 0.20 -0.04 3.26 3.57 1okqA1 HIS 2744 HB3 -0.00 0.05 0.31 -0.04 3.20 3.52 1okqA1 HIS 2744 HD2 -0.01 0.03 0.00 -0.04 6.97 6.95 1okqA1 HIS 2744 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 1okqA1 GLY 2745 H -0.02 0.08 0.11 -0.55 8.43 8.05 1okqA1 GLY 2745 HA2 -0.04 0.05 0.34 -0.51 4.01 3.86 1okqA1 GLY 2745 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1okqA1 PRO 2746 HA 0.02 0.13 0.45 -0.51 4.44 4.53 1okqA1 PRO 2746 HB2 0.04 -0.11 -0.15 -0.04 2.28 2.02 1okqA1 PRO 2746 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1okqA1 PRO 2746 HG2 0.05 0.03 -0.09 -0.04 2.03 1.97 1okqA1 PRO 2746 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1okqA1 PRO 2746 HD2 0.03 0.01 0.05 -0.04 3.68 3.73 1okqA1 PRO 2746 HD3 0.01 0.10 0.09 -0.04 3.65 3.81 1okqA1 CYS 2747 H 0.06 -0.00 -0.58 -0.55 8.50 7.43 1okqA1 CYS 2747 HA 0.04 -0.00 0.41 -0.75 4.58 4.28 1okqA1 CYS 2747 HB2 0.12 0.18 0.03 -0.04 2.97 3.26 1okqA1 CYS 2747 HB3 0.05 0.15 0.01 -0.04 2.97 3.14 1okqA1 VAL 2748 H 0.02 0.26 0.28 -0.55 8.24 8.25 1okqA1 VAL 2748 HA 0.02 -0.00 0.40 -0.75 4.13 3.78 1okqA1 VAL 2748 HB -0.00 -0.01 0.15 -0.04 2.12 2.21 1okqA1 VAL 2748 HG13 -0.03 0.06 -0.24 -0.04 0.97 0.72 1okqA1 VAL 2748 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 1okqA1 ALA 2749 H 0.01 0.00 0.16 -0.55 8.40 8.03 1okqA1 ALA 2749 HA 0.04 0.06 0.41 -0.75 4.34 4.10 1okqA1 ALA 2749 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1okqA1 GLU 2750 H 0.03 0.09 0.20 -0.55 8.60 8.37 1okqA1 GLU 2750 HA -0.04 0.22 0.89 -0.75 4.29 4.60 1okqA1 GLU 2750 HB2 -0.08 -0.07 0.12 -0.04 2.09 2.02 1okqA1 GLU 2750 HB3 -0.09 0.14 0.00 -0.04 1.99 2.00 1okqA1 GLU 2750 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1okqA1 GLU 2750 HG3 -0.03 -0.05 -0.30 -0.04 2.34 1.93 1okqA1 SER 2751 H -0.05 0.31 0.13 -0.55 8.46 8.31 1okqA1 SER 2751 HA -0.01 0.01 0.41 -0.75 4.49 4.14 1okqA1 SER 2751 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.90 1okqA1 SER 2751 HB3 -0.01 0.19 -0.01 -0.04 3.93 4.06 1okqA1 GLU 2752 H -0.01 0.09 0.10 -0.55 8.60 8.24 1okqA1 GLU 2752 HA -0.00 0.10 0.44 -0.75 4.29 4.07 1okqA1 GLU 2752 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 1okqA1 GLU 2752 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1okqA1 GLU 2752 HG2 0.02 -0.04 0.01 -0.04 2.34 2.28 1okqA1 GLU 2752 HG3 0.04 0.11 0.00 -0.04 2.34 2.45 1okqA1 PRO 2753 HA -0.12 0.04 0.43 -0.51 4.44 4.28 1okqA1 PRO 2753 HB2 -0.38 -0.00 -0.06 -0.04 2.28 1.79 1okqA1 PRO 2753 HB3 -0.55 0.06 0.10 -0.04 2.02 1.59 1okqA1 PRO 2753 HG2 0.10 -0.02 0.05 -0.04 2.03 2.12 1okqA1 PRO 2753 HG3 -0.28 0.03 0.04 -0.04 2.03 1.78 1okqA1 PRO 2753 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1okqA1 PRO 2753 HD3 -0.07 0.19 0.22 -0.04 3.65 3.95 1okqA1 ALA 2754 H -0.02 0.13 0.17 -0.55 8.40 8.13 1okqA1 ALA 2754 HA 0.04 0.10 0.58 -0.75 4.34 4.30 1okqA1 ALA 2754 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1okqA1 LEU 2755 H 0.05 0.15 0.20 -0.55 8.37 8.22 1okqA1 LEU 2755 HA 0.06 0.18 0.75 -0.75 4.35 4.58 1okqA1 LEU 2755 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1okqA1 LEU 2755 HB3 -0.04 0.03 -0.09 -0.04 1.64 1.50 1okqA1 LEU 2755 HG 0.06 0.08 -0.12 -0.04 1.64 1.62 1okqA1 LEU 2755 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1okqA1 LEU 2755 HD23 -0.23 -0.01 -0.29 -0.04 0.89 0.32 1okqA1 LEU 2756 H 0.01 0.73 0.12 -0.55 8.37 8.68 1okqA1 LEU 2756 HA 0.03 0.09 0.74 -0.75 4.35 4.46 1okqA1 LEU 2756 HB2 0.11 0.03 -0.28 -0.04 1.64 1.46 1okqA1 LEU 2756 HB3 0.08 -0.09 0.01 -0.04 1.64 1.61 1okqA1 LEU 2756 HG 0.02 0.08 -0.14 -0.04 1.64 1.57 1okqA1 LEU 2756 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1okqA1 LEU 2756 HD23 0.26 0.00 -0.11 -0.04 0.89 1.01 1okqA1 THR 2757 H -0.00 0.17 0.11 -0.55 8.28 8.01 1okqA1 THR 2757 HA -0.02 0.05 0.40 -0.75 4.39 4.07 1okqA1 THR 2757 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 1okqA1 THR 2757 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.10 1okqA1 GLY 2758 H -0.02 0.15 0.18 -0.55 8.43 8.19 1okqA1 GLY 2758 HA2 -0.02 0.01 0.38 -0.51 4.01 3.88 1okqA1 GLY 2758 HA3 -0.02 0.02 0.44 -0.51 4.01 3.94 1okqA1 SER 2759 H -0.00 0.31 -0.75 -0.55 8.46 7.48 1okqA1 SER 2759 HA 0.06 0.11 0.53 -0.75 4.49 4.44 1okqA1 SER 2759 HB2 0.18 -0.04 0.05 -0.04 3.95 4.10 1okqA1 SER 2759 HB3 0.10 0.01 -0.03 -0.04 3.93 3.97 1okqA1 LYS 2760 H 0.09 0.42 0.38 -0.55 8.42 8.76 1okqA1 LYS 2760 HA -0.17 0.31 0.99 -0.75 4.32 4.70 1okqA1 LYS 2760 HB2 0.09 -0.04 0.16 -0.04 1.87 2.04 1okqA1 LYS 2760 HB3 -0.47 0.01 -0.03 -0.04 1.79 1.26 1okqA1 LYS 2760 HG2 0.01 0.06 -0.27 -0.04 1.46 1.21 1okqA1 LYS 2760 HG3 0.04 -0.08 -0.07 -0.04 1.46 1.31 1okqA1 LYS 2760 HD2 -0.13 -0.05 -0.04 -0.04 1.69 1.44 1okqA1 LYS 2760 HD3 -0.12 0.20 0.13 -0.04 1.68 1.84 1okqA1 LYS 2760 HE2 -0.03 0.06 -0.23 -0.04 2.99 2.75 1okqA1 LYS 2760 HE3 -0.02 0.04 -0.16 -0.04 2.99 2.82 1okqA1 GLN 2761 H -0.26 0.79 0.13 -0.55 8.47 8.59 1okqA1 GLN 2761 HA -0.07 0.20 0.83 -0.75 4.36 4.56 1okqA1 GLN 2761 HB2 -0.16 -0.07 -0.50 -0.04 2.15 1.38 1okqA1 GLN 2761 HB3 -0.19 -0.18 -0.26 -0.04 2.02 1.35 1okqA1 GLN 2761 HG2 -0.14 -0.03 -0.20 -0.04 2.40 1.99 1okqA1 GLN 2761 HG3 -0.08 0.01 -0.33 -0.04 2.39 1.95 1okqA1 GLN 2761 HE21 -0.02 0.00 -0.18 -0.04 6.97 6.74 1okqA1 GLN 2761 HE22 -0.13 -0.05 -0.15 -0.04 7.69 7.32 1okqA1 PHE 2762 H 0.16 0.70 0.42 -0.55 8.34 9.07 1okqA1 PHE 2762 HA 0.05 0.12 1.01 -0.75 4.62 5.04 1okqA1 PHE 2762 HB2 0.06 0.18 0.21 -0.04 3.15 3.55 1okqA1 PHE 2762 HB3 0.08 0.02 0.21 -0.04 3.06 3.33 1okqA1 PHE 2762 HD2 0.08 0.07 -0.18 -0.04 7.28 7.21 1okqA1 PHE 2762 HE2 0.07 -0.05 -0.18 -0.04 7.38 7.18 1okqA1 PHE 2762 HZ 0.06 -0.04 -0.17 -0.04 7.32 7.12 1okqA1 GLY 2763 H 0.26 0.17 0.17 -0.55 8.43 8.48 1okqA1 GLY 2763 HA2 0.15 0.10 0.08 -0.51 4.01 3.84 1okqA1 GLY 2763 HA3 0.13 0.07 0.55 -0.51 4.01 4.25 1okqA1 LEU 2764 H 0.10 0.15 -0.13 -0.55 8.37 7.94 1okqA1 LEU 2764 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1okqA1 LEU 2764 HB2 0.07 0.12 0.16 -0.04 1.64 1.95 1okqA1 LEU 2764 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 1okqA1 LEU 2764 HG -0.02 0.09 -0.01 -0.04 1.64 1.66 1okqA1 LEU 2764 HD13 -0.10 -0.03 -0.25 -0.04 0.93 0.52 1okqA1 LEU 2764 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1okqA1 SER 2765 H 0.15 0.10 -0.03 -0.55 8.46 8.13 1okqA1 SER 2765 HA 0.13 0.41 0.81 -0.75 4.49 5.08 1okqA1 SER 2765 HB2 0.21 0.13 0.10 -0.04 3.95 4.35 1okqA1 SER 2765 HB3 0.26 -0.02 -0.07 -0.04 3.93 4.07 1okqA1 ARG 2766 H 0.10 0.26 0.19 -0.55 8.46 8.46 1okqA1 ARG 2766 HA 0.11 0.10 0.47 -0.75 4.34 4.27 1okqA1 ARG 2766 HB2 0.05 0.06 0.18 -0.04 1.90 2.15 1okqA1 ARG 2766 HB3 0.07 -0.01 0.13 -0.04 1.80 1.95 1okqA1 ARG 2766 HG2 0.10 -0.00 0.07 -0.04 1.67 1.80 1okqA1 ARG 2766 HG3 0.05 -0.01 0.13 -0.04 1.67 1.79 1okqA1 ARG 2766 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1okqA1 ARG 2766 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1okqA1 ASN 2767 H 0.17 -0.02 -0.36 -0.55 8.53 7.77 1okqA1 ASN 2767 HA 0.12 0.27 0.91 -0.75 4.76 5.29 1okqA1 ASN 2767 HB2 0.17 -0.12 -0.02 -0.04 2.88 2.87 1okqA1 ASN 2767 HB3 0.03 0.04 0.04 -0.04 2.79 2.86 1okqA1 ASN 2767 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1okqA1 ASN 2767 HD22 -0.02 0.20 -0.01 -0.04 7.74 7.87 1okqA1 SER 2768 H 0.23 0.34 -0.25 -0.55 8.46 8.24 1okqA1 SER 2768 HA 0.31 0.25 0.44 -0.75 4.49 4.74 1okqA1 SER 2768 HB2 0.27 -0.16 0.26 -0.04 3.95 4.28 1okqA1 SER 2768 HB3 0.25 0.16 0.21 -0.04 3.93 4.51 1okqA1 HIS 2769 H 0.23 0.35 0.32 -0.55 8.41 8.76 1okqA1 HIS 2769 HA 0.40 0.16 0.31 -0.75 4.63 4.75 1okqA1 HIS 2769 HB2 0.16 0.05 -0.23 -0.04 3.26 3.20 1okqA1 HIS 2769 HB3 0.14 0.15 -0.73 -0.04 3.20 2.72 1okqA1 HIS 2769 HD2 0.31 0.04 -0.51 -0.04 6.97 6.77 1okqA1 HIS 2769 HE1 -0.03 -0.11 -0.16 -0.04 7.75 7.40 1okqA1 ILE 2770 H 0.32 0.50 0.32 -0.55 8.25 8.83 1okqA1 ILE 2770 HA -0.00 0.22 0.96 -0.75 4.18 4.60 1okqA1 ILE 2770 HB 0.34 -0.03 0.08 -0.04 1.89 2.24 1okqA1 ILE 2770 HG12 0.05 0.06 0.14 -0.04 1.49 1.70 1okqA1 ILE 2770 HG13 0.21 -0.05 -0.29 -0.04 1.21 1.04 1okqA1 ILE 2770 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1okqA1 ILE 2770 HD13 0.07 0.01 -0.03 -0.04 0.88 0.89 1okqA1 ALA 2771 H 0.02 0.62 0.26 -0.55 8.40 8.76 1okqA1 ALA 2771 HA -0.14 0.31 0.92 -0.75 4.34 4.68 1okqA1 ALA 2771 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1okqA1 ILE 2772 H -0.10 0.47 0.16 -0.55 8.25 8.23 1okqA1 ILE 2772 HA 0.00 -0.06 1.01 -0.75 4.18 4.38 1okqA1 ILE 2772 HB 0.01 0.01 0.08 -0.04 1.89 1.95 1okqA1 ILE 2772 HG12 0.02 0.03 -0.08 -0.04 1.49 1.41 1okqA1 ILE 2772 HG13 0.02 -0.10 -0.68 -0.04 1.21 0.40 1okqA1 ILE 2772 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 1okqA1 ILE 2772 HD13 0.01 0.00 -0.32 -0.04 0.88 0.54 1okqA1 ALA 2773 H 0.01 0.11 0.19 -0.55 8.40 8.17 1okqA1 ALA 2773 HA 0.01 0.28 0.82 -0.75 4.34 4.69 1okqA1 ALA 2773 HB3 -0.02 -0.01 0.14 -0.04 1.41 1.48 1okqA1 PHE 2774 H -0.23 0.56 0.23 -0.55 8.34 8.34 1okqA1 PHE 2774 HA -0.02 0.17 0.62 -0.75 4.62 4.64 1okqA1 PHE 2774 HB2 -0.02 -0.01 -0.09 -0.04 3.15 2.98 1okqA1 PHE 2774 HB3 -0.03 0.14 -0.42 -0.04 3.06 2.72 1okqA1 PHE 2774 HD2 -0.03 0.13 -0.45 -0.04 7.28 6.89 1okqA1 PHE 2774 HE2 -0.00 0.02 -0.35 -0.04 7.38 7.00 1okqA1 PHE 2774 HZ 0.02 0.03 -0.21 -0.04 7.32 7.11 1okqA1 ASP 2775 H 0.16 0.24 0.09 -0.55 8.40 8.34 1okqA1 ASP 2775 HA -0.07 0.06 0.61 -0.75 4.63 4.48 1okqA1 ASP 2775 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 1okqA1 ASP 2775 HB3 0.07 0.08 0.24 -0.04 2.70 3.05 1okqA1 ASP 2776 H -0.24 0.26 0.34 -0.55 8.40 8.21 1okqA1 ASP 2776 HA -0.00 0.08 0.27 -0.75 4.63 4.23 1okqA1 ASP 2776 HB2 -0.07 0.13 0.10 -0.04 2.71 2.83 1okqA1 ASP 2776 HB3 -0.36 -0.03 -0.07 -0.04 2.70 2.20 1okqA1 THR 2777 H -0.00 0.07 -0.42 -0.55 8.28 7.38 1okqA1 THR 2777 HA 0.02 0.15 0.63 -0.75 4.39 4.44 1okqA1 THR 2777 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1okqA1 THR 2777 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18 1okqA1 LYS 2778 H 0.09 0.43 -0.25 -0.55 8.42 8.14 1okqA1 LYS 2778 HA 0.04 0.16 0.82 -0.75 4.32 4.59 1okqA1 LYS 2778 HB2 0.11 0.12 0.10 -0.04 1.87 2.16 1okqA1 LYS 2778 HB3 0.05 0.13 0.20 -0.04 1.79 2.13 1okqA1 LYS 2778 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1okqA1 LYS 2778 HG3 0.05 -0.20 -0.04 -0.04 1.46 1.23 1okqA1 LYS 2778 HD2 0.07 -0.12 0.15 -0.04 1.69 1.76 1okqA1 LYS 2778 HD3 0.04 0.35 0.22 -0.04 1.68 2.25 1okqA1 LYS 2778 HE2 0.02 0.00 0.06 -0.04 2.99 3.03 1okqA1 LYS 2778 HE3 0.03 -0.10 0.06 -0.04 2.99 2.94 1okqA1 VAL 2779 H 0.13 0.16 -0.18 -0.55 8.24 7.79 1okqA1 VAL 2779 HA 0.04 0.43 0.99 -0.75 4.13 4.83 1okqA1 VAL 2779 HB 0.04 -0.03 -0.03 -0.04 2.12 2.06 1okqA1 VAL 2779 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1okqA1 VAL 2779 HG23 0.26 0.01 -0.19 -0.04 0.95 0.99 1okqA1 LYS 2780 H 0.06 0.12 -0.19 -0.55 8.42 7.85 1okqA1 LYS 2780 HA 0.06 0.20 0.42 -0.75 4.32 4.24 1okqA1 LYS 2780 HB2 0.03 -0.11 -0.00 -0.04 1.87 1.75 1okqA1 LYS 2780 HB3 0.04 0.12 0.12 -0.04 1.79 2.03 1okqA1 LYS 2780 HG2 0.04 -0.03 -0.08 -0.04 1.46 1.34 1okqA1 LYS 2780 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.29 1okqA1 LYS 2780 HD2 0.03 -0.09 0.15 -0.04 1.69 1.74 1okqA1 LYS 2780 HD3 0.02 0.04 0.07 -0.04 1.68 1.77 1okqA1 LYS 2780 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1okqA1 LYS 2780 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1okqA1 ASN 2781 H 0.03 -0.01 -0.65 -0.55 8.53 7.36 1okqA1 ASN 2781 HA 0.03 0.26 1.06 -0.75 4.76 5.35 1okqA1 ASN 2781 HB2 0.02 -0.00 0.05 -0.04 2.88 2.90 1okqA1 ASN 2781 HB3 0.02 0.00 -0.03 -0.04 2.79 2.73 1okqA1 ASN 2781 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 1okqA1 ASN 2781 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1okqA1 ARG 2782 H 0.02 0.09 0.03 -0.55 8.46 8.05 1okqA1 ARG 2782 HA 0.00 0.34 1.09 -0.75 4.34 5.02 1okqA1 ARG 2782 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 1okqA1 ARG 2782 HB3 -0.00 0.05 0.04 -0.04 1.80 1.85 1okqA1 ARG 2782 HG2 0.01 0.09 -0.01 -0.04 1.67 1.72 1okqA1 ARG 2782 HG3 0.01 -0.12 -0.26 -0.04 1.67 1.26 1okqA1 ARG 2782 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1okqA1 ARG 2782 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1okqA1 LEU 2783 H -0.01 0.45 0.27 -0.55 8.37 8.54 1okqA1 LEU 2783 HA -0.05 0.10 0.96 -0.75 4.35 4.61 1okqA1 LEU 2783 HB2 0.00 0.09 -0.08 -0.04 1.64 1.62 1okqA1 LEU 2783 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1okqA1 LEU 2783 HG -0.05 -0.02 -0.26 -0.04 1.64 1.26 1okqA1 LEU 2783 HD13 -0.16 -0.06 -0.05 -0.04 0.93 0.62 1okqA1 LEU 2783 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 1okqA1 THR 2784 H -0.10 0.13 0.12 -0.55 8.28 7.89 1okqA1 THR 2784 HA -0.07 0.44 1.02 -0.75 4.39 5.02 1okqA1 THR 2784 HB -0.06 -0.22 0.22 -0.04 4.32 4.22 1okqA1 THR 2784 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.11 1okqA1 ILE 2785 H -0.13 0.43 0.31 -0.55 8.25 8.31 1okqA1 ILE 2785 HA -0.15 0.39 1.27 -0.75 4.18 4.94 1okqA1 ILE 2785 HB -0.36 -0.05 0.06 -0.04 1.89 1.50 1okqA1 ILE 2785 HG12 -0.34 0.07 -0.07 -0.04 1.49 1.11 1okqA1 ILE 2785 HG13 -0.28 -0.20 -0.33 -0.04 1.21 0.36 1okqA1 ILE 2785 HG23 -0.40 0.02 -0.11 -0.04 0.93 0.40 1okqA1 ILE 2785 HD13 -0.76 0.00 -0.13 -0.04 0.88 -0.05 1okqA1 GLU 2786 H -0.07 0.52 0.47 -0.55 8.60 8.98 1okqA1 GLU 2786 HA -0.00 0.37 1.14 -0.75 4.29 5.05 1okqA1 GLU 2786 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1okqA1 GLU 2786 HB3 -0.02 -0.06 -0.08 -0.04 1.99 1.79 1okqA1 GLU 2786 HG2 0.05 -0.04 0.03 -0.04 2.34 2.33 1okqA1 GLU 2786 HG3 0.06 0.09 -0.12 -0.04 2.34 2.33 1okqA1 LEU 2787 H 0.04 0.61 0.46 -0.55 8.37 8.93 1okqA1 LEU 2787 HA -0.03 0.30 0.53 -0.75 4.35 4.40 1okqA1 LEU 2787 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1okqA1 LEU 2787 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 1okqA1 LEU 2787 HG 0.10 -0.01 -0.10 -0.04 1.64 1.59 1okqA1 LEU 2787 HD13 0.14 -0.01 -0.44 -0.04 0.93 0.58 1okqA1 LEU 2787 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 1okqA1 GLU 2788 H 0.07 0.49 0.25 -0.55 8.60 8.87 1okqA1 GLU 2788 HA 0.20 0.26 0.99 -0.75 4.29 4.99 1okqA1 GLU 2788 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 1okqA1 GLU 2788 HB3 0.23 0.00 -0.08 -0.04 1.99 2.10 1okqA1 GLU 2788 HG2 0.09 0.01 -0.17 -0.04 2.34 2.24 1okqA1 GLU 2788 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.12 1okqA1 VAL 2789 H 0.35 0.59 0.38 -0.55 8.24 9.02 1okqA1 VAL 2789 HA 0.28 0.27 1.07 -0.75 4.13 5.00 1okqA1 VAL 2789 HB 0.15 -0.03 -0.14 -0.04 2.12 2.07 1okqA1 VAL 2789 HG13 0.15 0.03 -0.04 -0.04 0.97 1.07 1okqA1 VAL 2789 HG23 0.07 0.02 -0.11 -0.04 0.95 0.88 1okqA1 ARG 2790 H -0.17 0.71 0.29 -0.55 8.46 8.73 1okqA1 ARG 2790 HA -0.30 0.39 0.85 -0.75 4.34 4.53 1okqA1 ARG 2790 HB2 -2.33 -0.04 -0.25 -0.04 1.90 -0.77 1okqA1 ARG 2790 HB3 -1.13 -0.11 0.02 -0.04 1.80 0.54 1okqA1 ARG 2790 HG2 -0.41 -0.05 -0.30 -0.04 1.67 0.86 1okqA1 ARG 2790 HG3 -0.91 0.03 -0.30 -0.04 1.67 0.46 1okqA1 ARG 2790 HD2 -0.39 -0.15 -0.17 -0.04 3.22 2.47 1okqA1 ARG 2790 HD3 -0.25 -0.00 -0.17 -0.04 3.22 2.76 1okqA1 THR 2791 H -0.09 0.35 0.19 -0.55 8.28 8.19 1okqA1 THR 2791 HA -0.07 0.08 0.57 -0.75 4.39 4.22 1okqA1 THR 2791 HB -0.01 0.10 -0.09 -0.04 4.32 4.28 1okqA1 THR 2791 HG23 0.00 0.01 -0.23 -0.04 1.22 0.96 1okqA1 GLU 2792 H -0.01 0.23 0.21 -0.55 8.60 8.48 1okqA1 GLU 2792 HA -0.01 0.33 0.78 -0.75 4.29 4.64 1okqA1 GLU 2792 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 1okqA1 GLU 2792 HB3 -0.01 0.03 0.17 -0.04 1.99 2.14 1okqA1 GLU 2792 HG2 -0.01 0.06 -0.25 -0.04 2.34 2.09 1okqA1 GLU 2792 HG3 -0.02 -0.06 -0.23 -0.04 2.34 1.99 1okqA1 ALA 2793 H 0.00 0.06 0.09 -0.55 8.40 8.01 1okqA1 ALA 2793 HA 0.01 0.10 0.65 -0.75 4.34 4.35 1okqA1 ALA 2793 HB3 0.04 0.03 0.17 -0.04 1.41 1.61 1okqA1 GLU 2794 H 0.01 0.12 0.21 -0.55 8.60 8.40 1okqA1 GLU 2794 HA -0.05 0.15 0.58 -0.75 4.29 4.22 1okqA1 GLU 2794 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 1okqA1 GLU 2794 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.88 1okqA1 GLU 2794 HG2 -0.03 0.08 -0.02 -0.04 2.34 2.33 1okqA1 GLU 2794 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1okqA1 SER 2795 H 0.07 0.15 0.06 -0.55 8.46 8.19 1okqA1 SER 2795 HA 0.00 0.31 0.53 -0.75 4.49 4.58 1okqA1 SER 2795 HB2 0.21 -0.04 -0.02 -0.04 3.95 4.06 1okqA1 SER 2795 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 1okqA1 GLY 2796 H -0.13 0.34 0.20 -0.55 8.43 8.29 1okqA1 GLY 2796 HA2 -0.27 0.16 0.23 -0.51 4.01 3.62 1okqA1 GLY 2796 HA3 -0.02 0.08 0.58 -0.51 4.01 4.13 1okqA1 LEU 2797 H -0.17 0.55 -0.02 -0.55 8.37 8.18 1okqA1 LEU 2797 HA -0.13 0.07 0.68 -0.75 4.35 4.22 1okqA1 LEU 2797 HB2 -0.21 0.06 -0.21 -0.04 1.64 1.25 1okqA1 LEU 2797 HB3 -0.12 -0.00 -0.30 -0.04 1.64 1.18 1okqA1 LEU 2797 HG -0.07 -0.06 -0.15 -0.04 1.64 1.32 1okqA1 LEU 2797 HD13 -0.19 0.00 -0.10 -0.04 0.93 0.61 1okqA1 LEU 2797 HD23 -0.05 -0.03 -0.44 -0.04 0.89 0.33 1okqA1 LEU 2798 H -0.09 0.47 0.33 -0.55 8.37 8.53 1okqA1 LEU 2798 HA -0.07 0.11 0.84 -0.75 4.35 4.48 1okqA1 LEU 2798 HB2 -0.05 0.15 0.00 -0.04 1.64 1.70 1okqA1 LEU 2798 HB3 0.10 -0.02 -0.09 -0.04 1.64 1.58 1okqA1 LEU 2798 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 1okqA1 LEU 2798 HD13 0.07 -0.00 -0.19 -0.04 0.93 0.78 1okqA1 LEU 2798 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 1okqA1 PHE 2799 H -0.16 0.35 0.34 -0.55 8.34 8.32 1okqA1 PHE 2799 HA 0.08 0.37 0.65 -0.75 4.62 4.96 1okqA1 PHE 2799 HB2 0.05 0.09 0.14 -0.04 3.15 3.39 1okqA1 PHE 2799 HB3 0.02 0.03 -0.22 -0.04 3.06 2.85 1okqA1 PHE 2799 HD2 0.06 0.04 -0.32 -0.04 7.28 7.01 1okqA1 PHE 2799 HE2 0.04 0.02 -0.26 -0.04 7.38 7.14 1okqA1 PHE 2799 HZ -0.04 0.00 -0.21 -0.04 7.32 7.03 1okqA1 TYR 2800 H 0.48 0.47 0.27 -0.55 8.29 8.96 1okqA1 TYR 2800 HA 0.27 0.24 0.85 -0.75 4.56 5.17 1okqA1 TYR 2800 HB2 0.03 0.06 -0.25 -0.04 3.06 2.86 1okqA1 TYR 2800 HB3 0.11 -0.01 -0.01 -0.04 2.98 3.03 1okqA1 TYR 2800 HD2 0.06 0.01 -0.15 -0.04 7.15 7.04 1okqA1 TYR 2800 HE2 -0.09 -0.03 -0.21 -0.04 6.85 6.48 1okqA1 MET 2801 H -0.03 0.56 0.35 -0.55 8.47 8.80 1okqA1 MET 2801 HA 0.22 0.27 1.02 -0.75 4.52 5.28 1okqA1 MET 2801 HB2 0.31 0.06 0.06 -0.04 2.15 2.55 1okqA1 MET 2801 HB3 0.22 -0.03 -0.06 -0.04 2.03 2.12 1okqA1 MET 2801 HG2 0.22 0.04 0.02 -0.04 2.63 2.86 1okqA1 MET 2801 HG3 0.16 -0.08 -0.09 -0.04 2.56 2.51 1okqA1 MET 2801 HE3 -0.29 -0.00 -0.14 -0.04 2.10 1.62 1okqA1 ALA 2802 H 0.16 0.34 0.29 -0.55 8.40 8.65 1okqA1 ALA 2802 HA 0.11 0.13 0.61 -0.75 4.34 4.45 1okqA1 ALA 2802 HB3 0.17 0.02 0.05 -0.04 1.41 1.61 1okqA1 ARG 2803 H 0.13 0.35 0.27 -0.55 8.46 8.65 1okqA1 ARG 2803 HA 0.05 0.01 0.81 -0.75 4.34 4.45 1okqA1 ARG 2803 HB2 0.02 -0.10 0.19 -0.04 1.90 1.96 1okqA1 ARG 2803 HB3 0.05 0.64 0.33 -0.04 1.80 2.77 1okqA1 ARG 2803 HG2 0.08 0.01 0.15 -0.04 1.67 1.87 1okqA1 ARG 2803 HG3 0.01 -0.28 -0.02 -0.04 1.67 1.33 1okqA1 ARG 2803 HD2 0.06 0.21 0.12 -0.04 3.22 3.58 1okqA1 ARG 2803 HD3 0.05 -0.10 0.04 -0.04 3.22 3.18 1okqA1 ILE 2804 H -0.02 0.16 0.16 -0.55 8.25 8.00 1okqA1 ILE 2804 HA -0.07 0.14 0.38 -0.75 4.18 3.87 1okqA1 ILE 2804 HB -0.02 0.01 0.15 -0.04 1.89 1.98 1okqA1 ILE 2804 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 1okqA1 ILE 2804 HG13 -0.04 0.03 0.10 -0.04 1.21 1.26 1okqA1 ILE 2804 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 1okqA1 ILE 2804 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 1okqA1 ASN 2805 H -0.08 -0.02 -0.19 -0.55 8.53 7.70 1okqA1 ASN 2805 HA -0.16 0.31 0.85 -0.75 4.76 5.00 1okqA1 ASN 2805 HB2 -0.01 0.07 0.15 -0.04 2.88 3.05 1okqA1 ASN 2805 HB3 -0.04 0.03 0.00 -0.04 2.79 2.74 1okqA1 ASN 2805 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1okqA1 ASN 2805 HD22 0.02 0.08 0.01 -0.04 7.74 7.80 1okqA1 HIS 2806 H -0.21 0.35 -0.39 -0.55 8.41 7.62 1okqA1 HIS 2806 HA 0.15 0.06 0.31 -0.75 4.63 4.39 1okqA1 HIS 2806 HB2 0.04 0.20 -0.06 -0.04 3.26 3.40 1okqA1 HIS 2806 HB3 0.09 -0.08 0.09 -0.04 3.20 3.26 1okqA1 HIS 2806 HD2 -0.08 -0.00 -0.10 -0.04 6.97 6.75 1okqA1 HIS 2806 HE1 -0.03 -0.03 -0.13 -0.04 7.75 7.52 1okqA1 ALA 2807 H 0.08 -0.10 -0.60 -0.55 8.40 7.24 1okqA1 ALA 2807 HA 0.11 0.10 0.31 -0.75 4.34 4.10 1okqA1 ALA 2807 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1okqA1 ALA 2808 H 0.13 -0.05 -0.23 -0.55 8.40 7.70 1okqA1 ALA 2808 HA 0.03 0.08 0.47 -0.75 4.34 4.17 1okqA1 ALA 2808 HB3 0.05 0.09 -0.06 -0.04 1.41 1.44 1okqA1 PHE 2809 H -0.14 0.72 0.39 -0.55 8.34 8.76 1okqA1 PHE 2809 HA 0.01 0.11 0.55 -0.75 4.62 4.54 1okqA1 PHE 2809 HB2 -0.20 0.08 0.12 -0.04 3.15 3.11 1okqA1 PHE 2809 HB3 0.08 0.09 -0.25 -0.04 3.06 2.94 1okqA1 PHE 2809 HD2 0.10 0.11 -0.45 -0.04 7.28 6.99 1okqA1 PHE 2809 HE2 0.05 0.00 -0.29 -0.04 7.38 7.11 1okqA1 PHE 2809 HZ -0.00 0.09 -0.14 -0.04 7.32 7.23 1okqA1 ALA 2810 H 0.22 0.60 0.33 -0.55 8.40 9.01 1okqA1 ALA 2810 HA 0.30 0.16 0.92 -0.75 4.34 4.96 1okqA1 ALA 2810 HB3 0.29 -0.00 -0.03 -0.04 1.41 1.63 1okqA1 THR 2811 H 0.40 1.01 0.42 -0.55 8.28 9.56 1okqA1 THR 2811 HA -0.13 0.18 0.81 -0.75 4.39 4.49 1okqA1 THR 2811 HB 0.20 -0.08 -0.14 -0.04 4.32 4.26 1okqA1 THR 2811 HG23 0.07 0.05 0.12 -0.04 1.22 1.43 1okqA1 VAL 2812 H -0.59 0.43 0.32 -0.55 8.24 7.86 1okqA1 VAL 2812 HA 0.06 0.36 1.09 -0.75 4.13 4.88 1okqA1 VAL 2812 HB -0.77 -0.09 0.07 -0.04 2.12 1.29 1okqA1 VAL 2812 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1okqA1 VAL 2812 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 1okqA1 GLN 2813 H 0.08 0.78 0.39 -0.55 8.47 9.18 1okqA1 GLN 2813 HA -0.05 0.09 0.94 -0.75 4.36 4.59 1okqA1 GLN 2813 HB2 -0.00 -0.05 -0.09 -0.04 2.15 1.96 1okqA1 GLN 2813 HB3 -0.08 0.06 0.00 -0.04 2.02 1.96 1okqA1 GLN 2813 HG2 -0.12 0.06 -0.06 -0.04 2.40 2.24 1okqA1 GLN 2813 HG3 -0.04 -0.16 -0.57 -0.04 2.39 1.58 1okqA1 GLN 2813 HE21 -0.16 0.10 -0.18 -0.04 6.97 6.69 1okqA1 GLN 2813 HE22 -0.19 0.51 -0.02 -0.04 7.69 7.95 1okqA1 LEU 2814 H -0.02 0.63 0.25 -0.55 8.37 8.68 1okqA1 LEU 2814 HA 0.12 0.35 0.80 -0.75 4.35 4.87 1okqA1 LEU 2814 HB2 0.03 -0.01 -0.19 -0.04 1.64 1.43 1okqA1 LEU 2814 HB3 0.00 -0.07 -0.10 -0.04 1.64 1.43 1okqA1 LEU 2814 HG 0.01 -0.05 -0.41 -0.04 1.64 1.14 1okqA1 LEU 2814 HD13 0.03 0.04 -0.48 -0.04 0.93 0.48 1okqA1 LEU 2814 HD23 0.00 -0.00 -0.37 -0.04 0.89 0.48 1okqA1 ARG 2815 H 0.24 0.81 0.27 -0.55 8.46 9.22 1okqA1 ARG 2815 HA -0.01 0.06 0.89 -0.75 4.34 4.53 1okqA1 ARG 2815 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 1okqA1 ARG 2815 HB3 -0.09 -0.03 0.02 -0.04 1.80 1.66 1okqA1 ARG 2815 HG2 -0.16 -0.01 -0.11 -0.04 1.67 1.35 1okqA1 ARG 2815 HG3 -0.09 -0.04 -0.55 -0.04 1.67 0.94 1okqA1 ARG 2815 HD2 -1.63 0.01 -0.13 -0.04 3.22 1.43 1okqA1 ARG 2815 HD3 -0.47 -0.02 -0.09 -0.04 3.22 2.60 1okqA1 ASN 2816 H -0.03 0.13 0.11 -0.55 8.53 8.19 1okqA1 ASN 2816 HA -0.13 -0.01 0.37 -0.75 4.76 4.24 1okqA1 ASN 2816 HB2 -0.11 0.12 -0.12 -0.04 2.88 2.73 1okqA1 ASN 2816 HB3 -0.23 0.01 0.19 -0.04 2.79 2.72 1okqA1 ASN 2816 HD21 0.03 0.00 -0.07 -0.04 7.03 6.96 1okqA1 ASN 2816 HD22 0.13 0.05 -0.20 -0.04 7.74 7.68 1okqA1 GLY 2817 H -0.10 0.57 -0.31 -0.55 8.43 8.04 1okqA1 GLY 2817 HA2 -0.10 0.06 0.22 -0.51 4.01 3.67 1okqA1 GLY 2817 HA3 -0.26 0.01 0.41 -0.51 4.01 3.66 1okqA1 PHE 2818 H -0.09 0.86 -0.35 -0.55 8.34 8.20 1okqA1 PHE 2818 HA -0.02 0.32 0.87 -0.75 4.62 5.03 1okqA1 PHE 2818 HB2 0.16 -0.02 0.00 -0.04 3.15 3.26 1okqA1 PHE 2818 HB3 -0.16 0.04 -0.07 -0.04 3.06 2.84 1okqA1 PHE 2818 HD2 0.06 0.07 -0.29 -0.04 7.28 7.09 1okqA1 PHE 2818 HE2 0.02 -0.08 -0.17 -0.04 7.38 7.11 1okqA1 PHE 2818 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 1okqA1 PRO 2819 HA 0.12 0.18 0.72 -0.51 4.44 4.95 1okqA1 PRO 2819 HB2 0.05 0.02 -0.00 -0.04 2.28 2.30 1okqA1 PRO 2819 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 1okqA1 PRO 2819 HG2 -0.02 -0.19 0.28 -0.04 2.03 2.06 1okqA1 PRO 2819 HG3 0.02 0.04 0.12 -0.04 2.03 2.16 1okqA1 PRO 2819 HD2 0.11 0.34 0.44 -0.04 3.68 4.53 1okqA1 PRO 2819 HD3 0.08 0.20 0.28 -0.04 3.65 4.16 1okqA1 TYR 2820 H 0.27 0.90 0.47 -0.55 8.29 9.38 1okqA1 TYR 2820 HA 0.09 0.21 1.00 -0.75 4.56 5.11 1okqA1 TYR 2820 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 1okqA1 TYR 2820 HB3 0.06 -0.02 -0.14 -0.04 2.98 2.84 1okqA1 TYR 2820 HD2 0.07 0.08 -0.17 -0.04 7.15 7.09 1okqA1 TYR 2820 HE2 0.14 0.04 -0.13 -0.04 6.85 6.85 1okqA1 PHE 2821 H 0.24 0.76 0.35 -0.55 8.34 9.14 1okqA1 PHE 2821 HA 0.07 0.28 1.14 -0.75 4.62 5.35 1okqA1 PHE 2821 HB2 0.06 -0.00 -0.04 -0.04 3.15 3.13 1okqA1 PHE 2821 HB3 0.06 -0.04 0.14 -0.04 3.06 3.18 1okqA1 PHE 2821 HD2 0.06 0.23 -0.03 -0.04 7.28 7.50 1okqA1 PHE 2821 HE2 -0.02 -0.10 -0.15 -0.04 7.38 7.07 1okqA1 PHE 2821 HZ -0.37 -0.02 -0.20 -0.04 7.32 6.69 1okqA1 SER 2822 H 0.20 0.59 0.28 -0.55 8.46 8.99 1okqA1 SER 2822 HA -0.13 0.32 1.20 -0.75 4.49 5.12 1okqA1 SER 2822 HB2 0.35 -0.07 -0.08 -0.04 3.95 4.10 1okqA1 SER 2822 HB3 0.19 0.02 0.08 -0.04 3.93 4.19 1okqA1 TYR 2823 H -0.35 0.46 0.33 -0.55 8.29 8.17 1okqA1 TYR 2823 HA -0.68 0.03 0.31 -0.75 4.56 3.47 1okqA1 TYR 2823 HB2 -0.18 0.18 0.24 -0.04 3.06 3.26 1okqA1 TYR 2823 HB3 -0.14 0.03 0.04 -0.04 2.98 2.86 1okqA1 TYR 2823 HD2 -0.54 -0.01 -0.39 -0.04 7.15 6.16 1okqA1 TYR 2823 HE2 -0.20 0.03 -0.27 -0.04 6.85 6.37 1okqA1 ASP 2824 H -0.72 0.76 0.39 -0.55 8.40 8.28 1okqA1 ASP 2824 HA -0.41 0.25 0.80 -0.75 4.63 4.52 1okqA1 ASP 2824 HB2 -0.69 0.01 -0.16 -0.04 2.71 1.83 1okqA1 ASP 2824 HB3 -0.32 0.00 0.01 -0.04 2.70 2.35 1okqA1 LEU 2825 H -0.11 0.18 0.16 -0.55 8.37 8.05 1okqA1 LEU 2825 HA 0.01 0.16 0.88 -0.75 4.35 4.64 1okqA1 LEU 2825 HB2 -0.01 0.09 -0.13 -0.04 1.64 1.55 1okqA1 LEU 2825 HB3 0.02 -0.03 -0.26 -0.04 1.64 1.34 1okqA1 LEU 2825 HG 0.08 -0.12 -0.37 -0.04 1.64 1.20 1okqA1 LEU 2825 HD13 0.09 0.04 -0.14 -0.04 0.93 0.88 1okqA1 LEU 2825 HD23 0.08 -0.01 -0.43 -0.04 0.89 0.48 1okqA1 GLY 2826 H -0.04 -0.05 0.11 -0.55 8.43 7.90 1okqA1 GLY 2826 HA2 0.01 0.12 0.23 -0.51 4.01 3.86 1okqA1 GLY 2826 HA3 0.01 0.19 0.72 -0.51 4.01 4.41 1okqA1 SER 2827 H -0.03 0.16 0.08 -0.55 8.46 8.12 1okqA1 SER 2827 HA -0.01 0.25 0.94 -0.75 4.49 4.91 1okqA1 SER 2827 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 1okqA1 SER 2827 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1okqA1 GLY 2828 H -0.05 -0.10 -0.17 -0.55 8.43 7.57 1okqA1 GLY 2828 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.83 1okqA1 GLY 2828 HA3 -0.06 0.26 0.93 -0.51 4.01 4.63 1okqA1 ASP 2829 H -0.07 0.10 0.18 -0.55 8.40 8.06 1okqA1 ASP 2829 HA -0.35 0.25 1.04 -0.75 4.63 4.82 1okqA1 ASP 2829 HB2 -0.20 0.02 0.10 -0.04 2.71 2.58 1okqA1 ASP 2829 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.54 1okqA1 THR 2830 H -0.38 0.38 0.39 -0.55 8.28 8.12 1okqA1 THR 2830 HA -0.14 0.07 0.54 -0.75 4.39 4.10 1okqA1 THR 2830 HB -0.23 0.20 -0.18 -0.04 4.32 4.07 1okqA1 THR 2830 HG23 -0.64 -0.01 -0.37 -0.04 1.22 0.16 1okqA1 SER 2831 H -0.08 0.27 0.22 -0.55 8.46 8.33 1okqA1 SER 2831 HA -0.11 0.21 0.64 -0.75 4.49 4.47 1okqA1 SER 2831 HB2 0.12 0.04 -0.05 -0.04 3.95 4.02 1okqA1 SER 2831 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1okqA1 THR 2832 H 0.05 0.56 0.36 -0.55 8.28 8.71 1okqA1 THR 2832 HA 0.01 0.19 0.87 -0.75 4.39 4.70 1okqA1 THR 2832 HB 0.05 0.01 -0.14 -0.04 4.32 4.21 1okqA1 THR 2832 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1okqA1 MET 2833 H -0.10 0.33 0.23 -0.55 8.47 8.38 1okqA1 MET 2833 HA -0.19 0.39 0.85 -0.75 4.52 4.81 1okqA1 MET 2833 HB2 -1.01 0.07 -0.12 -0.04 2.15 1.05 1okqA1 MET 2833 HB3 -0.90 -0.04 -0.23 -0.04 2.03 0.82 1okqA1 MET 2833 HG2 -0.47 -0.01 -0.17 -0.04 2.63 1.94 1okqA1 MET 2833 HG3 -0.22 -0.07 -0.06 -0.04 2.56 2.17 1okqA1 MET 2833 HE3 -0.62 0.01 -0.26 -0.04 2.10 1.18 1okqA1 ILE 2834 H -0.18 0.47 0.19 -0.55 8.25 8.18 1okqA1 ILE 2834 HA -0.14 0.21 0.94 -0.75 4.18 4.43 1okqA1 ILE 2834 HB -0.05 0.04 0.17 -0.04 1.89 2.00 1okqA1 ILE 2834 HG12 -0.06 0.07 -0.22 -0.04 1.49 1.23 1okqA1 ILE 2834 HG13 -0.06 -0.04 -0.34 -0.04 1.21 0.74 1okqA1 ILE 2834 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1okqA1 ILE 2834 HD13 -0.01 0.02 -0.27 -0.04 0.88 0.57 1okqA1 PRO 2835 HA -1.07 0.09 0.36 -0.51 4.44 3.31 1okqA1 PRO 2835 HB2 -0.28 0.01 0.21 -0.04 2.28 2.18 1okqA1 PRO 2835 HB3 -0.39 0.01 0.09 -0.04 2.02 1.70 1okqA1 PRO 2835 HG2 -0.14 0.02 0.03 -0.04 2.03 1.90 1okqA1 PRO 2835 HG3 -0.15 0.03 0.09 -0.04 2.03 1.96 1okqA1 PRO 2835 HD2 -0.14 0.10 0.24 -0.04 3.68 3.84 1okqA1 PRO 2835 HD3 -0.22 0.18 0.08 -0.04 3.65 3.65 1okqA1 THR 2836 H -0.06 0.86 -0.09 -0.55 8.28 8.44 1okqA1 THR 2836 HA 0.08 0.10 0.84 -0.75 4.39 4.65 1okqA1 THR 2836 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1okqA1 THR 2836 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1okqA1 LYS 2837 H 0.17 0.09 0.09 -0.55 8.42 8.22 1okqA1 LYS 2837 HA 0.07 0.37 0.56 -0.75 4.32 4.57 1okqA1 LYS 2837 HB2 0.04 -0.04 0.14 -0.04 1.87 1.98 1okqA1 LYS 2837 HB3 -0.03 -0.08 -0.00 -0.04 1.79 1.64 1okqA1 LYS 2837 HG2 -0.32 0.12 0.01 -0.04 1.46 1.23 1okqA1 LYS 2837 HG3 0.14 -0.03 -0.03 -0.04 1.46 1.50 1okqA1 LYS 2837 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1okqA1 LYS 2837 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1okqA1 LYS 2837 HE2 -0.35 0.12 0.01 -0.04 2.99 2.73 1okqA1 LYS 2837 HE3 -0.09 -0.06 -0.02 -0.04 2.99 2.78 1okqA1 ILE 2838 H -0.05 0.58 0.31 -0.55 8.25 8.53 1okqA1 ILE 2838 HA -0.43 0.17 0.92 -0.75 4.18 4.10 1okqA1 ILE 2838 HB -0.59 -0.05 0.13 -0.04 1.89 1.34 1okqA1 ILE 2838 HG12 -0.03 0.18 -0.02 -0.04 1.49 1.57 1okqA1 ILE 2838 HG13 -0.06 -0.01 -0.36 -0.04 1.21 0.74 1okqA1 ILE 2838 HG23 -0.21 0.06 -0.11 -0.04 0.93 0.63 1okqA1 ILE 2838 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1okqA1 ASN 2839 H -0.05 0.12 -0.12 -0.55 8.53 7.93 1okqA1 ASN 2839 HA -0.00 0.34 0.84 -0.75 4.76 5.17 1okqA1 ASN 2839 HB2 -0.02 -0.11 -0.16 -0.04 2.88 2.55 1okqA1 ASN 2839 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.67 1okqA1 ASN 2839 HD21 -0.07 -0.07 -0.13 -0.04 7.03 6.72 1okqA1 ASN 2839 HD22 -0.04 0.15 -0.47 -0.04 7.74 7.33 1okqA1 ASP 2840 H 0.08 0.22 -0.45 -0.55 8.40 7.71 1okqA1 ASP 2840 HA 0.02 0.19 0.74 -0.75 4.63 4.82 1okqA1 ASP 2840 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 1okqA1 ASP 2840 HB3 0.06 0.03 -0.04 -0.04 2.70 2.71 1okqA1 GLY 2841 H 0.00 0.50 -0.18 -0.55 8.43 8.21 1okqA1 GLY 2841 HA2 -0.08 -0.07 0.13 -0.51 4.01 3.48 1okqA1 GLY 2841 HA3 -0.03 0.10 0.39 -0.51 4.01 3.95 1okqA1 GLN 2842 H 0.04 -0.04 -0.52 -0.55 8.47 7.40 1okqA1 GLN 2842 HA -0.11 0.17 0.76 -0.75 4.36 4.43 1okqA1 GLN 2842 HB2 -0.15 -0.01 -0.07 -0.04 2.15 1.87 1okqA1 GLN 2842 HB3 -0.11 -0.02 0.10 -0.04 2.02 1.95 1okqA1 GLN 2842 HG2 0.03 0.09 -0.12 -0.04 2.40 2.36 1okqA1 GLN 2842 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.33 1okqA1 GLN 2842 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1okqA1 GLN 2842 HE22 -0.00 0.17 -0.19 -0.04 7.69 7.62 1okqA1 TRP 2843 H 0.08 0.11 0.15 -0.55 7.97 7.75 1okqA1 TRP 2843 HA -0.02 0.27 0.68 -0.75 4.62 4.80 1okqA1 TRP 2843 HB2 -0.07 -0.04 0.13 -0.04 3.23 3.22 1okqA1 TRP 2843 HB3 -0.03 -0.02 -0.09 -0.04 3.23 3.04 1okqA1 TRP 2843 HD1 -0.02 -0.01 0.02 -0.04 7.22 7.17 1okqA1 TRP 2843 HE1 0.01 0.07 -0.04 -0.04 10.20 10.20 1okqA1 TRP 2843 HE3 0.03 0.00 -0.34 -0.04 7.59 7.24 1okqA1 TRP 2843 HZ2 0.01 0.03 -0.13 -0.04 7.44 7.31 1okqA1 TRP 2843 HZ3 0.04 0.09 -0.52 -0.04 7.13 6.70 1okqA1 TRP 2843 HH2 0.02 -0.05 -0.30 -0.04 7.19 6.83 1okqA1 HIS 2844 H 0.30 0.64 0.41 -0.55 8.41 9.22 1okqA1 HIS 2844 HA 0.14 0.10 0.94 -0.75 4.63 5.06 1okqA1 HIS 2844 HB2 0.10 0.05 0.10 -0.04 3.26 3.47 1okqA1 HIS 2844 HB3 0.09 -0.01 -0.01 -0.04 3.20 3.23 1okqA1 HIS 2844 HD2 0.02 0.24 0.00 -0.04 6.97 7.19 1okqA1 HIS 2844 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.71 1okqA1 LYS 2845 H 0.18 0.11 0.20 -0.55 8.42 8.36 1okqA1 LYS 2845 HA 0.13 0.24 0.87 -0.75 4.32 4.80 1okqA1 LYS 2845 HB2 0.07 0.00 0.07 -0.04 1.87 1.97 1okqA1 LYS 2845 HB3 0.08 -0.10 0.23 -0.04 1.79 1.96 1okqA1 LYS 2845 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1okqA1 LYS 2845 HG3 0.05 0.03 -0.31 -0.04 1.46 1.19 1okqA1 LYS 2845 HD2 0.05 0.10 -0.09 -0.04 1.69 1.71 1okqA1 LYS 2845 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1okqA1 LYS 2845 HE2 0.02 0.03 -0.10 -0.04 2.99 2.90 1okqA1 LYS 2845 HE3 0.03 0.01 -0.11 -0.04 2.99 2.88 1okqA1 ILE 2846 H 0.10 0.72 0.44 -0.55 8.25 8.96 1okqA1 ILE 2846 HA 0.10 0.36 1.12 -0.75 4.18 5.01 1okqA1 ILE 2846 HB 0.11 -0.02 0.11 -0.04 1.89 2.06 1okqA1 ILE 2846 HG12 0.10 0.07 -0.10 -0.04 1.49 1.52 1okqA1 ILE 2846 HG13 0.13 -0.02 -0.35 -0.04 1.21 0.94 1okqA1 ILE 2846 HG23 0.09 0.00 -0.16 -0.04 0.93 0.82 1okqA1 ILE 2846 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 1okqA1 LYS 2847 H 0.11 0.56 0.31 -0.55 8.42 8.85 1okqA1 LYS 2847 HA 0.02 0.34 1.19 -0.75 4.32 5.11 1okqA1 LYS 2847 HB2 -0.01 -0.05 -0.16 -0.04 1.87 1.60 1okqA1 LYS 2847 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 1okqA1 LYS 2847 HG2 -0.02 0.14 -0.06 -0.04 1.46 1.49 1okqA1 LYS 2847 HG3 -0.05 -0.06 -0.09 -0.04 1.46 1.23 1okqA1 LYS 2847 HD2 -0.18 -0.01 -0.21 -0.04 1.69 1.25 1okqA1 LYS 2847 HD3 -0.13 -0.02 -0.15 -0.04 1.68 1.34 1okqA1 LYS 2847 HE2 -0.18 -0.02 -0.09 -0.04 2.99 2.65 1okqA1 LYS 2847 HE3 -0.27 -0.01 -0.10 -0.04 2.99 2.57 1okqA1 ILE 2848 H -0.06 0.70 0.42 -0.55 8.25 8.77 1okqA1 ILE 2848 HA -0.16 0.35 1.19 -0.75 4.18 4.81 1okqA1 ILE 2848 HB -0.95 -0.01 -0.04 -0.04 1.89 0.86 1okqA1 ILE 2848 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1okqA1 ILE 2848 HG13 -0.14 -0.17 0.31 -0.04 1.21 1.17 1okqA1 ILE 2848 HG23 -0.62 -0.00 -0.14 -0.04 0.93 0.12 1okqA1 ILE 2848 HD13 -0.09 0.01 -0.21 -0.04 0.88 0.54 1okqA1 VAL 2849 H -0.03 0.54 0.30 -0.55 8.24 8.49 1okqA1 VAL 2849 HA -0.02 0.22 1.11 -0.75 4.13 4.69 1okqA1 VAL 2849 HB 0.12 -0.03 0.13 -0.04 2.12 2.30 1okqA1 VAL 2849 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 1okqA1 VAL 2849 HG23 0.14 0.01 -0.20 -0.04 0.95 0.86 1okqA1 ARG 2850 H -0.03 0.90 0.40 -0.55 8.46 9.18 1okqA1 ARG 2850 HA -0.02 0.43 1.15 -0.75 4.34 5.14 1okqA1 ARG 2850 HB2 -0.04 -0.08 -0.09 -0.04 1.90 1.65 1okqA1 ARG 2850 HB3 -0.04 -0.16 0.10 -0.04 1.80 1.67 1okqA1 ARG 2850 HG2 -0.32 0.09 -0.24 -0.04 1.67 1.16 1okqA1 ARG 2850 HG3 -0.46 -0.07 -0.18 -0.04 1.67 0.93 1okqA1 ARG 2850 HD2 -0.02 -0.07 -0.45 -0.04 3.22 2.65 1okqA1 ARG 2850 HD3 0.00 0.18 -0.25 -0.04 3.22 3.11 1okqA1 VAL 2851 H 0.01 0.71 0.20 -0.55 8.24 8.60 1okqA1 VAL 2851 HA 0.01 0.21 0.95 -0.75 4.13 4.54 1okqA1 VAL 2851 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 1okqA1 VAL 2851 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1okqA1 VAL 2851 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1okqA1 LYS 2852 H 0.02 0.75 0.27 -0.55 8.42 8.91 1okqA1 LYS 2852 HA 0.04 0.38 0.57 -0.75 4.32 4.55 1okqA1 LYS 2852 HB2 0.03 0.06 0.22 -0.04 1.87 2.14 1okqA1 LYS 2852 HB3 0.03 0.00 0.28 -0.04 1.79 2.06 1okqA1 LYS 2852 HG2 0.02 0.07 0.13 -0.04 1.46 1.64 1okqA1 LYS 2852 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.30 1okqA1 LYS 2852 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1okqA1 LYS 2852 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1okqA1 LYS 2852 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1okqA1 LYS 2852 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 1okqA1 GLN 2853 H 0.05 0.13 0.36 -0.55 8.47 8.46 1okqA1 GLN 2853 HA 0.13 0.17 0.82 -0.75 4.36 4.73 1okqA1 GLN 2853 HB2 0.04 -0.05 0.15 -0.04 2.15 2.24 1okqA1 GLN 2853 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 1okqA1 GLN 2853 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 1okqA1 GLN 2853 HG3 0.03 -0.14 -0.11 -0.04 2.39 2.13 1okqA1 GLN 2853 HE21 -0.00 0.50 -0.03 -0.04 6.97 7.40 1okqA1 GLN 2853 HE22 -0.01 0.36 -0.16 -0.04 7.69 7.84 1okqA1 GLU 2854 H 0.06 0.64 -0.03 -0.55 8.60 8.72 1okqA1 GLU 2854 HA 0.09 0.26 1.05 -0.75 4.29 4.94 1okqA1 GLU 2854 HB2 0.04 0.02 0.24 -0.04 2.09 2.35 1okqA1 GLU 2854 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1okqA1 GLU 2854 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1okqA1 GLU 2854 HG3 0.04 -0.07 0.03 -0.04 2.34 2.29 1okqA1 GLY 2855 H 0.14 0.59 0.31 -0.55 8.43 8.92 1okqA1 GLY 2855 HA2 0.04 0.23 1.03 -0.51 4.01 4.80 1okqA1 GLY 2855 HA3 0.08 -0.02 0.18 -0.51 4.01 3.74 1okqA1 ILE 2856 H 0.12 0.35 0.22 -0.55 8.25 8.39 1okqA1 ILE 2856 HA 0.01 0.33 1.14 -0.75 4.18 4.91 1okqA1 ILE 2856 HB -0.04 -0.06 0.13 -0.04 1.89 1.88 1okqA1 ILE 2856 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 1okqA1 ILE 2856 HG13 0.03 -0.09 -0.63 -0.04 1.21 0.48 1okqA1 ILE 2856 HG23 -0.39 -0.00 -0.15 -0.04 0.93 0.34 1okqA1 ILE 2856 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1okqA1 LEU 2857 H -0.02 0.57 0.29 -0.55 8.37 8.67 1okqA1 LEU 2857 HA -0.10 0.19 1.01 -0.75 4.35 4.70 1okqA1 LEU 2857 HB2 0.23 -0.02 -0.02 -0.04 1.64 1.79 1okqA1 LEU 2857 HB3 0.10 -0.04 0.07 -0.04 1.64 1.73 1okqA1 LEU 2857 HG 0.00 -0.04 -0.53 -0.04 1.64 1.04 1okqA1 LEU 2857 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1okqA1 LEU 2857 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 1okqA1 TYR 2858 H 0.11 0.82 0.44 -0.55 8.29 9.11 1okqA1 TYR 2858 HA 0.01 0.32 1.02 -0.75 4.56 5.15 1okqA1 TYR 2858 HB2 -0.01 -0.07 0.17 -0.04 3.06 3.11 1okqA1 TYR 2858 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1okqA1 TYR 2858 HD2 -0.01 0.11 -0.18 -0.04 7.15 7.02 1okqA1 TYR 2858 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.66 1okqA1 VAL 2859 H 0.13 0.60 0.04 -0.55 8.24 8.46 1okqA1 VAL 2859 HA 0.11 0.37 0.93 -0.75 4.13 4.78 1okqA1 VAL 2859 HB 0.04 -0.09 0.11 -0.04 2.12 2.15 1okqA1 VAL 2859 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 1okqA1 VAL 2859 HG23 0.04 0.00 -0.22 -0.04 0.95 0.73 1okqA1 ASP 2860 H 0.12 0.54 0.18 -0.55 8.40 8.69 1okqA1 ASP 2860 HA 0.09 -0.03 0.44 -0.75 4.63 4.38 1okqA1 ASP 2860 HB2 0.11 0.16 0.40 -0.04 2.71 3.34 1okqA1 ASP 2860 HB3 0.10 0.00 0.22 -0.04 2.70 2.98 1okqA1 ASP 2861 H 0.08 0.17 0.34 -0.55 8.40 8.44 1okqA1 ASP 2861 HA 0.08 0.23 0.94 -0.75 4.63 5.13 1okqA1 ASP 2861 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 1okqA1 ASP 2861 HB3 0.05 -0.00 0.15 -0.04 2.70 2.85 1okqA1 ALA 2862 H 0.08 0.43 0.10 -0.55 8.40 8.46 1okqA1 ALA 2862 HA 0.04 0.13 0.72 -0.75 4.34 4.47 1okqA1 ALA 2862 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1okqA1 SER 2863 H -0.03 0.26 0.25 -0.55 8.46 8.39 1okqA1 SER 2863 HA -0.15 0.47 0.77 -0.75 4.49 4.82 1okqA1 SER 2863 HB2 -0.72 0.00 -0.06 -0.04 3.95 3.13 1okqA1 SER 2863 HB3 -0.13 0.01 -0.38 -0.04 3.93 3.39 1okqA1 SER 2864 H -0.16 0.43 0.31 -0.55 8.46 8.49 1okqA1 SER 2864 HA -0.06 0.10 0.71 -0.75 4.49 4.48 1okqA1 SER 2864 HB2 -0.04 0.02 0.20 -0.04 3.95 4.09 1okqA1 SER 2864 HB3 -0.06 0.09 -0.10 -0.04 3.93 3.82 1okqA1 GLN 2865 H -0.03 0.17 0.24 -0.55 8.47 8.31 1okqA1 GLN 2865 HA 0.02 0.37 1.23 -0.75 4.36 5.23 1okqA1 GLN 2865 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 1okqA1 GLN 2865 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1okqA1 GLN 2865 HG2 -0.01 0.14 0.05 -0.04 2.40 2.54 1okqA1 GLN 2865 HG3 -0.06 -0.08 -0.17 -0.04 2.39 2.04 1okqA1 GLN 2865 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 1okqA1 GLN 2865 HE22 -0.03 -0.01 -0.09 -0.04 7.69 7.52 1okqA1 THR 2866 H 0.07 0.55 0.42 -0.55 8.28 8.77 1okqA1 THR 2866 HA 0.02 0.09 0.51 -0.75 4.39 4.25 1okqA1 THR 2866 HB 0.03 0.13 -0.25 -0.04 4.32 4.19 1okqA1 THR 2866 HG23 0.13 -0.01 -0.32 -0.04 1.22 0.98 1okqA1 ILE 2867 H -0.01 0.22 0.15 -0.55 8.25 8.06 1okqA1 ILE 2867 HA 0.09 0.37 0.95 -0.75 4.18 4.84 1okqA1 ILE 2867 HB 0.00 0.12 -0.09 -0.04 1.89 1.88 1okqA1 ILE 2867 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.39 1okqA1 ILE 2867 HG13 0.01 -0.14 -0.24 -0.04 1.21 0.79 1okqA1 ILE 2867 HG23 0.04 0.02 -0.04 -0.04 0.93 0.90 1okqA1 ILE 2867 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.87 1okqA1 SER 2868 H 0.04 0.40 0.20 -0.55 8.46 8.55 1okqA1 SER 2868 HA -0.28 0.04 0.37 -0.75 4.49 3.87 1okqA1 SER 2868 HB2 -0.13 0.02 0.01 -0.04 3.95 3.82 1okqA1 SER 2868 HB3 -0.32 -0.08 0.03 -0.04 3.93 3.52 1okqA1 PRO 2869 HA -0.05 0.02 0.35 -0.51 4.44 4.25 1okqA1 PRO 2869 HB2 -0.06 0.14 -0.02 -0.04 2.28 2.31 1okqA1 PRO 2869 HB3 -0.05 -0.08 0.18 -0.04 2.02 2.04 1okqA1 PRO 2869 HG2 -0.09 -0.02 0.02 -0.04 2.03 1.90 1okqA1 PRO 2869 HG3 -0.08 0.01 0.12 -0.04 2.03 2.04 1okqA1 PRO 2869 HD2 -0.16 0.42 -0.19 -0.04 3.68 3.70 1okqA1 PRO 2869 HD3 -0.19 0.11 -0.01 -0.04 3.65 3.51 1okqA1 LYS 2870 H -0.03 0.03 0.16 -0.55 8.42 8.04 1okqA1 LYS 2870 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 1okqA1 LYS 2870 HB2 -0.02 0.02 0.04 -0.04 1.87 1.88 1okqA1 LYS 2870 HB3 -0.01 -0.10 0.24 -0.04 1.79 1.88 1okqA1 LYS 2870 HG2 -0.01 -0.02 0.14 -0.04 1.46 1.53 1okqA1 LYS 2870 HG3 -0.02 0.05 0.10 -0.04 1.46 1.56 1okqA1 LYS 2870 HD2 -0.01 0.06 0.12 -0.04 1.69 1.81 1okqA1 LYS 2870 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.66 1okqA1 LYS 2870 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 1okqA1 LYS 2870 HE3 -0.01 0.05 0.07 -0.04 2.99 3.06 1okqA1 LYS 2871 H -0.01 -0.06 0.21 -0.55 8.42 8.01 1okqA1 LYS 2871 HA -0.00 0.39 1.20 -0.75 4.32 5.15 1okqA1 LYS 2871 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.81 1okqA1 LYS 2871 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.66 1okqA1 LYS 2871 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1okqA1 LYS 2871 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1okqA1 LYS 2871 HD2 -0.00 0.43 -0.25 -0.04 1.69 1.83 1okqA1 LYS 2871 HD3 -0.00 -0.11 -0.25 -0.04 1.68 1.28 1okqA1 LYS 2871 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.86 1okqA1 LYS 2871 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1okqA1 ALA 2872 H -0.01 -0.05 0.10 -0.55 8.40 7.90 1okqA1 ALA 2872 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 1okqA1 ALA 2872 HB3 -0.00 -0.00 -0.05 -0.04 1.41 1.32 1okqA1 ASP 2873 H 0.02 0.02 0.19 -0.55 8.40 8.08 1okqA1 ASP 2873 HA 0.04 0.27 0.72 -0.75 4.63 4.91 1okqA1 ASP 2873 HB2 0.03 -0.17 0.16 -0.04 2.71 2.69 1okqA1 ASP 2873 HB3 0.02 0.19 -0.08 -0.04 2.70 2.79 1okqA1 ILE 2874 H 0.02 0.04 0.07 -0.55 8.25 7.84 1okqA1 ILE 2874 HA 0.03 0.58 1.14 -0.75 4.18 5.17 1okqA1 ILE 2874 HB 0.02 -0.09 0.12 -0.04 1.89 1.90 1okqA1 ILE 2874 HG12 0.02 0.14 -0.06 -0.04 1.49 1.55 1okqA1 ILE 2874 HG13 0.02 -0.14 -0.22 -0.04 1.21 0.83 1okqA1 ILE 2874 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1okqA1 ILE 2874 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1okqA1 LEU 2875 H 0.05 0.57 0.19 -0.55 8.37 8.63 1okqA1 LEU 2875 HA 0.05 0.08 0.60 -0.75 4.35 4.33 1okqA1 LEU 2875 HB2 0.07 0.08 -0.09 -0.04 1.64 1.65 1okqA1 LEU 2875 HB3 0.07 0.04 -0.03 -0.04 1.64 1.68 1okqA1 LEU 2875 HG 0.10 -0.10 -0.43 -0.04 1.64 1.16 1okqA1 LEU 2875 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.76 1okqA1 LEU 2875 HD23 0.10 -0.00 -0.23 -0.04 0.89 0.71 1okqA1 ALA 2876 H 0.05 0.30 0.13 -0.55 8.40 8.33 1okqA1 ALA 2876 HA 0.04 0.14 0.74 -0.75 4.34 4.51 1okqA1 ALA 2876 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 1okqA1 VAL 2877 H 0.05 0.33 0.01 -0.55 8.24 8.09 1okqA1 VAL 2877 HA 0.06 0.04 0.58 -0.75 4.13 4.05 1okqA1 VAL 2877 HB 0.12 0.05 -0.27 -0.04 2.12 1.98 1okqA1 VAL 2877 HG13 0.11 0.00 -0.59 -0.04 0.97 0.45 1okqA1 VAL 2877 HG23 0.18 0.03 -0.36 -0.04 0.95 0.76 1okqA1 VAL 2878 H 0.06 0.68 0.18 -0.55 8.24 8.61 1okqA1 VAL 2878 HA -0.06 0.02 0.58 -0.75 4.13 3.93 1okqA1 VAL 2878 HB 0.09 0.12 0.19 -0.04 2.12 2.48 1okqA1 VAL 2878 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 1okqA1 VAL 2878 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 1okqA1 GLY 2879 H -0.23 0.11 0.19 -0.55 8.43 7.95 1okqA1 GLY 2879 HA2 -1.63 0.06 0.34 -0.51 4.01 2.27 1okqA1 GLY 2879 HA3 -0.62 0.20 0.61 -0.51 4.01 3.69 1okqA1 ILE 2880 H -0.11 0.87 0.21 -0.55 8.25 8.67 1okqA1 ILE 2880 HA 0.00 0.17 0.75 -0.75 4.18 4.36 1okqA1 ILE 2880 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 1okqA1 ILE 2880 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.29 1okqA1 ILE 2880 HG13 -0.09 -0.11 -0.82 -0.04 1.21 0.15 1okqA1 ILE 2880 HG23 -0.58 -0.01 -0.28 -0.04 0.93 0.02 1okqA1 ILE 2880 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1okqA1 LEU 2881 H 0.13 0.77 0.23 -0.55 8.37 8.96 1okqA1 LEU 2881 HA 0.17 0.17 0.86 -0.75 4.35 4.80 1okqA1 LEU 2881 HB2 -0.14 -0.05 -0.06 -0.04 1.64 1.36 1okqA1 LEU 2881 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 1okqA1 LEU 2881 HG -0.00 0.07 -0.41 -0.04 1.64 1.25 1okqA1 LEU 2881 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1okqA1 LEU 2881 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.46 1okqA1 TYR 2882 H 0.36 0.51 0.32 -0.55 8.29 8.92 1okqA1 TYR 2882 HA 0.13 0.28 0.94 -0.75 4.56 5.17 1okqA1 TYR 2882 HB2 0.12 -0.05 0.21 -0.04 3.06 3.30 1okqA1 TYR 2882 HB3 0.05 0.26 0.13 -0.04 2.98 3.38 1okqA1 TYR 2882 HD2 0.08 0.21 0.04 -0.04 7.15 7.44 1okqA1 TYR 2882 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1okqA1 VAL 2883 H 0.20 0.57 0.43 -0.55 8.24 8.90 1okqA1 VAL 2883 HA 0.07 0.34 1.12 -0.75 4.13 4.91 1okqA1 VAL 2883 HB 0.13 -0.08 0.06 -0.04 2.12 2.20 1okqA1 VAL 2883 HG13 -0.06 0.01 0.00 -0.04 0.97 0.89 1okqA1 VAL 2883 HG23 0.07 0.02 -0.27 -0.04 0.95 0.73 1okqA1 GLY 2884 H -0.28 0.66 0.18 -0.55 8.43 8.44 1okqA1 GLY 2884 HA2 -0.61 0.08 0.44 -0.51 4.01 3.41 1okqA1 GLY 2884 HA3 -1.94 0.01 0.42 -0.51 4.01 1.99 1okqA1 GLY 2885 H -0.02 0.10 -0.81 -0.55 8.43 7.16 1okqA1 GLY 2885 HA2 -0.04 -0.01 0.03 -0.51 4.01 3.49 1okqA1 GLY 2885 HA3 0.08 0.30 0.51 -0.51 4.01 4.38 1okqA1 LEU 2886 H -0.07 0.29 0.10 -0.55 8.37 8.14 1okqA1 LEU 2886 HA -0.49 0.10 0.76 -0.75 4.35 3.97 1okqA1 LEU 2886 HB2 -0.15 0.13 0.02 -0.04 1.64 1.59 1okqA1 LEU 2886 HB3 -0.32 -0.04 0.00 -0.04 1.64 1.25 1okqA1 LEU 2886 HG -0.19 -0.10 -0.60 -0.04 1.64 0.71 1okqA1 LEU 2886 HD13 -0.23 0.01 -0.13 -0.04 0.93 0.54 1okqA1 LEU 2886 HD23 -0.48 0.00 -0.09 -0.04 0.89 0.28 1okqA1 PRO 2887 HA -0.52 0.12 0.33 -0.51 4.44 3.86 1okqA1 PRO 2887 HB2 -0.10 -0.03 -0.14 -0.04 2.28 1.97 1okqA1 PRO 2887 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 1okqA1 PRO 2887 HG2 -0.19 0.02 -0.05 -0.04 2.03 1.77 1okqA1 PRO 2887 HG3 -0.11 0.04 -0.09 -0.04 2.03 1.83 1okqA1 PRO 2887 HD2 -1.10 0.08 0.06 -0.04 3.68 2.67 1okqA1 PRO 2887 HD3 -1.14 0.15 0.11 -0.04 3.65 2.73 1okqA1 ILE 2888 H -0.23 0.06 0.08 -0.55 8.25 7.62 1okqA1 ILE 2888 HA -0.12 0.13 0.35 -0.75 4.18 3.79 1okqA1 ILE 2888 HB -0.13 -0.15 0.20 -0.04 1.89 1.77 1okqA1 ILE 2888 HG12 -0.56 -0.02 0.10 -0.04 1.49 0.97 1okqA1 ILE 2888 HG13 -0.29 0.01 0.06 -0.04 1.21 0.94 1okqA1 ILE 2888 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 1okqA1 ILE 2888 HD13 -0.20 0.02 0.01 -0.04 0.88 0.66 1okqA1 ASN 2889 H -0.05 0.06 -0.01 -0.55 8.53 7.98 1okqA1 ASN 2889 HA -0.03 0.19 0.44 -0.75 4.76 4.60 1okqA1 ASN 2889 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 1okqA1 ASN 2889 HB3 -0.02 0.02 0.16 -0.04 2.79 2.91 1okqA1 ASN 2889 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 1okqA1 ASN 2889 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 1okqA1 TYR 2890 H 0.03 0.55 -1.02 -0.55 8.29 7.30 1okqA1 TYR 2890 HA -0.07 0.05 0.61 -0.75 4.56 4.39 1okqA1 TYR 2890 HB2 -0.18 -0.15 -0.17 -0.04 3.06 2.52 1okqA1 TYR 2890 HB3 -0.24 0.21 -0.08 -0.04 2.98 2.83 1okqA1 TYR 2890 HD2 -0.19 0.00 -0.17 -0.04 7.15 6.75 1okqA1 TYR 2890 HE2 -0.11 -0.02 -0.13 -0.04 6.85 6.54 1okqA1 THR 2891 H -0.47 0.18 0.08 -0.55 8.28 7.53 1okqA1 THR 2891 HA -0.25 0.22 0.93 -0.75 4.39 4.53 1okqA1 THR 2891 HB -0.14 -0.03 -0.04 -0.04 4.32 4.07 1okqA1 THR 2891 HG23 -0.14 -0.02 -0.25 -0.04 1.22 0.77 1okqA1 THR 2892 H -0.33 0.36 0.11 -0.55 8.28 7.87 1okqA1 THR 2892 HA -0.61 0.16 0.78 -0.75 4.39 3.97 1okqA1 THR 2892 HB -0.96 0.09 -0.15 -0.04 4.32 3.26 1okqA1 THR 2892 HG23 -0.62 0.03 -0.12 -0.04 1.22 0.47 1okqA1 ARG 2893 H -0.24 0.19 0.09 -0.55 8.46 7.94 1okqA1 ARG 2893 HA -0.16 0.25 0.81 -0.75 4.34 4.48 1okqA1 ARG 2893 HB2 -0.08 0.03 -0.02 -0.04 1.90 1.79 1okqA1 ARG 2893 HB3 -0.08 0.01 0.09 -0.04 1.80 1.79 1okqA1 ARG 2893 HG2 -0.09 0.06 -0.12 -0.04 1.67 1.47 1okqA1 ARG 2893 HG3 -0.12 -0.06 -0.40 -0.04 1.67 1.05 1okqA1 ARG 2893 HD2 -0.05 0.01 -0.09 -0.04 3.22 3.05 1okqA1 ARG 2893 HD3 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1okqA1 ARG 2894 H -0.27 0.07 -0.06 -0.55 8.46 7.65 1okqA1 ARG 2894 HA -0.06 0.16 0.49 -0.75 4.34 4.18 1okqA1 ARG 2894 HB2 -0.63 -0.00 -0.10 -0.04 1.90 1.13 1okqA1 ARG 2894 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1okqA1 ARG 2894 HG2 -0.04 -0.18 0.01 -0.04 1.67 1.41 1okqA1 ARG 2894 HG3 0.19 0.34 -0.00 -0.04 1.67 2.16 1okqA1 ARG 2894 HD2 0.03 -0.09 -0.17 -0.04 3.22 2.95 1okqA1 ARG 2894 HD3 0.13 0.08 -0.12 -0.04 3.22 3.27 1okqA1 ILE 2895 H -0.25 0.06 -0.49 -0.55 8.25 7.02 1okqA1 ILE 2895 HA -0.12 0.27 0.89 -0.75 4.18 4.47 1okqA1 ILE 2895 HB -0.14 0.01 -0.04 -0.04 1.89 1.68 1okqA1 ILE 2895 HG12 -0.35 -0.09 -0.27 -0.04 1.49 0.73 1okqA1 ILE 2895 HG13 -0.23 0.09 -0.53 -0.04 1.21 0.50 1okqA1 ILE 2895 HG23 -0.46 -0.02 -0.42 -0.04 0.93 -0.01 1okqA1 ILE 2895 HD13 -0.35 0.00 -0.20 -0.04 0.88 0.30 1okqA1 GLY 2896 H -0.13 0.10 -0.19 -0.55 8.43 7.66 1okqA1 GLY 2896 HA2 -0.08 0.04 0.22 -0.51 4.01 3.68 1okqA1 GLY 2896 HA3 -0.10 0.18 0.65 -0.51 4.01 4.23 1okqA1 PRO 2897 HA -0.03 0.13 0.48 -0.51 4.44 4.50 1okqA1 PRO 2897 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 1okqA1 PRO 2897 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1okqA1 PRO 2897 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1okqA1 PRO 2897 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 1okqA1 PRO 2897 HD2 -0.08 0.15 0.19 -0.04 3.68 3.90 1okqA1 PRO 2897 HD3 -0.05 0.12 0.13 -0.04 3.65 3.81 1okqA1 VAL 2898 H -0.14 0.16 -0.28 -0.55 8.24 7.44 1okqA1 VAL 2898 HA -0.60 0.04 0.49 -0.75 4.13 3.31 1okqA1 VAL 2898 HB -0.22 0.07 0.07 -0.04 2.12 2.00 1okqA1 VAL 2898 HG13 -0.40 0.05 -0.09 -0.04 0.97 0.49 1okqA1 VAL 2898 HG23 -0.12 -0.00 0.01 -0.04 0.95 0.80 1okqA1 THR 2899 H -0.24 0.59 0.19 -0.55 8.28 8.27 1okqA1 THR 2899 HA -0.26 0.15 0.71 -0.75 4.39 4.24 1okqA1 THR 2899 HB -0.18 -0.02 0.07 -0.04 4.32 4.15 1okqA1 THR 2899 HG23 -0.24 0.02 -0.28 -0.04 1.22 0.69 1okqA1 TYR 2900 H -0.84 -0.02 0.07 -0.55 8.29 6.95 1okqA1 TYR 2900 HA -0.03 0.26 0.87 -0.75 4.56 4.91 1okqA1 TYR 2900 HB2 0.00 0.10 0.16 -0.04 3.06 3.28 1okqA1 TYR 2900 HB3 -0.02 -0.02 0.14 -0.04 2.98 3.05 1okqA1 TYR 2900 HD2 -0.02 0.16 0.01 -0.04 7.15 7.25 1okqA1 TYR 2900 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.63 1okqA1 SER 2901 H 0.15 0.65 0.41 -0.55 8.46 9.13 1okqA1 SER 2901 HA 0.05 0.21 0.63 -0.75 4.49 4.62 1okqA1 SER 2901 HB2 0.18 0.07 0.16 -0.04 3.95 4.32 1okqA1 SER 2901 HB3 0.17 -0.05 0.16 -0.04 3.93 4.17 1okqA1 LEU 2902 H 0.02 0.56 0.31 -0.55 8.37 8.71 1okqA1 LEU 2902 HA 0.07 0.08 0.71 -0.75 4.35 4.45 1okqA1 LEU 2902 HB2 -0.03 0.02 -0.19 -0.04 1.64 1.41 1okqA1 LEU 2902 HB3 -0.02 0.01 0.10 -0.04 1.64 1.68 1okqA1 LEU 2902 HG 0.06 -0.04 -0.78 -0.04 1.64 0.84 1okqA1 LEU 2902 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.65 1okqA1 LEU 2902 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.58 1okqA1 ASP 2903 H 0.10 0.20 0.17 -0.55 8.40 8.31 1okqA1 ASP 2903 HA 0.11 0.18 0.55 -0.75 4.63 4.71 1okqA1 ASP 2903 HB2 0.08 0.06 0.17 -0.04 2.71 2.99 1okqA1 ASP 2903 HB3 0.07 -0.11 0.30 -0.04 2.70 2.92 1okqA1 GLY 2904 H 0.14 0.55 0.24 -0.55 8.43 8.81 1okqA1 GLY 2904 HA2 0.01 -0.03 0.47 -0.51 4.01 3.96 1okqA1 GLY 2904 HA3 0.04 0.04 0.38 -0.51 4.01 3.96 1okqA1 CYS 2905 H -0.07 0.87 0.44 -0.55 8.50 9.19 1okqA1 CYS 2905 HA 0.10 0.30 1.06 -0.75 4.58 5.28 1okqA1 CYS 2905 HB2 -0.08 -0.04 0.00 -0.04 2.97 2.81 1okqA1 CYS 2905 HB3 -0.35 -0.03 0.08 -0.04 2.97 2.63 1okqA1 VAL 2906 H 0.25 0.43 0.42 -0.55 8.24 8.78 1okqA1 VAL 2906 HA 0.36 0.29 0.96 -0.75 4.13 4.98 1okqA1 VAL 2906 HB 0.51 -0.02 0.07 -0.04 2.12 2.63 1okqA1 VAL 2906 HG13 0.17 0.01 0.01 -0.04 0.97 1.12 1okqA1 VAL 2906 HG23 0.19 -0.01 -0.23 -0.04 0.95 0.87 1okqA1 ARG 2907 H 0.22 0.59 0.36 -0.55 8.46 9.08 1okqA1 ARG 2907 HA 0.05 0.14 0.55 -0.75 4.34 4.33 1okqA1 ARG 2907 HB2 -0.08 -0.06 0.11 -0.04 1.90 1.83 1okqA1 ARG 2907 HB3 0.06 0.07 -0.17 -0.04 1.80 1.72 1okqA1 ARG 2907 HG2 -0.21 0.00 -0.18 -0.04 1.67 1.25 1okqA1 ARG 2907 HG3 -0.24 -0.00 -0.26 -0.04 1.67 1.13 1okqA1 ARG 2907 HD2 -0.40 0.01 -0.08 -0.04 3.22 2.71 1okqA1 ARG 2907 HD3 -0.60 0.01 -0.15 -0.04 3.22 2.45 1okqA1 ASN 2908 H -0.09 0.17 0.15 -0.55 8.53 8.22 1okqA1 ASN 2908 HA -0.23 0.03 0.37 -0.75 4.76 4.18 1okqA1 ASN 2908 HB2 -0.10 0.00 -0.14 -0.04 2.88 2.60 1okqA1 ASN 2908 HB3 -0.05 0.04 0.14 -0.04 2.79 2.89 1okqA1 ASN 2908 HD21 -0.17 0.03 -0.05 -0.04 7.03 6.80 1okqA1 ASN 2908 HD22 -0.19 -0.01 -0.12 -0.04 7.74 7.38 1okqA1 LEU 2909 H -0.20 -0.07 -0.09 -0.55 8.37 7.46 1okqA1 LEU 2909 HA -0.18 0.28 0.77 -0.75 4.35 4.47 1okqA1 LEU 2909 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.60 1okqA1 LEU 2909 HB3 -0.11 -0.21 0.15 -0.04 1.64 1.43 1okqA1 LEU 2909 HG -0.12 0.11 -0.22 -0.04 1.64 1.36 1okqA1 LEU 2909 HD13 -0.12 0.03 -0.01 -0.04 0.93 0.80 1okqA1 LEU 2909 HD23 -0.04 -0.03 -0.19 -0.04 0.89 0.60 1okqA1 HIS 2910 H -0.12 0.53 0.48 -0.55 8.41 8.76 1okqA1 HIS 2910 HA -0.06 0.17 0.84 -0.75 4.63 4.82 1okqA1 HIS 2910 HB2 -0.06 -0.03 0.05 -0.04 3.26 3.18 1okqA1 HIS 2910 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.04 1okqA1 HIS 2910 HD2 -0.05 -0.00 -0.11 -0.04 6.97 6.76 1okqA1 HIS 2910 HE1 -0.04 -0.09 -0.04 -0.04 7.75 7.54 1okqA1 MET 2911 H 0.01 0.23 0.21 -0.55 8.47 8.37 1okqA1 MET 2911 HA -0.10 0.39 1.11 -0.75 4.52 5.17 1okqA1 MET 2911 HB2 -0.19 -0.00 -0.06 -0.04 2.15 1.86 1okqA1 MET 2911 HB3 -0.13 0.28 0.18 -0.04 2.03 2.32 1okqA1 MET 2911 HG2 -0.16 -0.19 -0.01 -0.04 2.63 2.23 1okqA1 MET 2911 HG3 -0.24 0.02 -0.00 -0.04 2.56 2.30 1okqA1 MET 2911 HE3 -0.61 0.00 -0.13 -0.04 2.10 1.32 1okqA1 GLU 2912 H -0.06 0.40 0.24 -0.55 8.60 8.62 1okqA1 GLU 2912 HA -0.04 0.09 0.47 -0.75 4.29 4.06 1okqA1 GLU 2912 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.12 1okqA1 GLU 2912 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1okqA1 GLU 2912 HG2 -0.05 -0.00 -0.02 -0.04 2.34 2.22 1okqA1 GLU 2912 HG3 -0.05 0.05 0.03 -0.04 2.34 2.34 1okqA1 GLN 2913 H -0.06 0.05 0.01 -0.55 8.47 7.93 1okqA1 GLN 2913 HA -0.01 0.07 0.34 -0.75 4.36 4.01 1okqA1 GLN 2913 HB2 -0.02 -0.07 -0.15 -0.04 2.15 1.86 1okqA1 GLN 2913 HB3 0.00 0.26 0.11 -0.04 2.02 2.36 1okqA1 GLN 2913 HG2 -0.08 -0.18 0.17 -0.04 2.40 2.28 1okqA1 GLN 2913 HG3 -0.04 0.16 0.27 -0.04 2.39 2.74 1okqA1 GLN 2913 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1okqA1 GLN 2913 HE22 -0.01 0.07 0.10 -0.04 7.69 7.81 1okqA1 ALA 2914 H -0.05 0.22 -0.71 -0.55 8.40 7.31 1okqA1 ALA 2914 HA 0.01 0.11 0.50 -0.75 4.34 4.21 1okqA1 ALA 2914 HB3 0.06 0.01 -0.11 -0.04 1.41 1.33 1okqA1 PRO 2915 HA 0.00 0.03 0.49 -0.51 4.44 4.46 1okqA1 PRO 2915 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1okqA1 PRO 2915 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1okqA1 PRO 2915 HG2 0.02 0.03 0.19 -0.04 2.03 2.23 1okqA1 PRO 2915 HG3 0.01 0.03 0.13 -0.04 2.03 2.15 1okqA1 PRO 2915 HD2 0.03 0.04 0.23 -0.04 3.68 3.93 1okqA1 PRO 2915 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1okqA1 VAL 2916 H 0.00 0.15 0.22 -0.55 8.24 8.06 1okqA1 VAL 2916 HA 0.00 0.18 0.84 -0.75 4.13 4.40 1okqA1 VAL 2916 HB -0.10 -0.06 0.07 -0.04 2.12 1.99 1okqA1 VAL 2916 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1okqA1 VAL 2916 HG23 -0.07 0.05 -0.40 -0.04 0.95 0.50 1okqA1 ASP 2917 H 0.01 0.23 0.08 -0.55 8.40 8.17 1okqA1 ASP 2917 HA -0.03 0.35 1.03 -0.75 4.63 5.23 1okqA1 ASP 2917 HB2 0.01 -0.03 0.12 -0.04 2.71 2.76 1okqA1 ASP 2917 HB3 0.04 0.04 -0.05 -0.04 2.70 2.70 1okqA1 LEU 2918 H -0.03 0.14 0.15 -0.55 8.37 8.08 1okqA1 LEU 2918 HA 0.02 0.11 0.28 -0.75 4.35 4.01 1okqA1 LEU 2918 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 1okqA1 LEU 2918 HB3 0.03 0.11 -0.00 -0.04 1.64 1.74 1okqA1 LEU 2918 HG 0.00 -0.08 0.02 -0.04 1.64 1.55 1okqA1 LEU 2918 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 1okqA1 LEU 2918 HD23 0.14 0.02 -0.08 -0.04 0.89 0.92 1okqA1 ASP 2919 H -0.00 -0.04 -0.29 -0.55 8.40 7.52 1okqA1 ASP 2919 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1okqA1 ASP 2919 HB2 0.00 -0.07 0.05 -0.04 2.71 2.65 1okqA1 ASP 2919 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.65 1okqA1 GLN 2920 H 0.00 0.12 -0.25 -0.55 8.47 7.80 1okqA1 GLN 2920 HA 0.00 0.26 0.97 -0.75 4.36 4.84 1okqA1 GLN 2920 HB2 0.01 -0.06 0.15 -0.04 2.15 2.20 1okqA1 GLN 2920 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1okqA1 GLN 2920 HG2 0.00 0.08 -0.03 -0.04 2.40 2.40 1okqA1 GLN 2920 HG3 0.00 -0.10 -0.24 -0.04 2.39 2.00 1okqA1 GLN 2920 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1okqA1 GLN 2920 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 1okqA1 PRO 2921 HA 0.01 0.01 0.62 -0.51 4.44 4.57 1okqA1 PRO 2921 HB2 0.02 0.13 0.04 -0.04 2.28 2.42 1okqA1 PRO 2921 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1okqA1 PRO 2921 HG2 0.00 -0.04 -0.02 -0.04 2.03 1.93 1okqA1 PRO 2921 HG3 -0.00 0.03 -0.00 -0.04 2.03 2.02 1okqA1 PRO 2921 HD2 -0.00 0.13 0.09 -0.04 3.68 3.86 1okqA1 PRO 2921 HD3 0.00 0.39 -0.37 -0.04 3.65 3.63 1okqA1 THR 2922 H 0.01 0.23 0.52 -0.55 8.28 8.49 1okqA1 THR 2922 HA 0.01 0.05 0.51 -0.75 4.39 4.21 1okqA1 THR 2922 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 1okqA1 THR 2922 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1okqA1 SER 2923 H 0.01 0.48 0.20 -0.55 8.46 8.60 1okqA1 SER 2923 HA 0.03 0.21 0.73 -0.75 4.49 4.70 1okqA1 SER 2923 HB2 0.07 -0.09 -0.08 -0.04 3.95 3.81 1okqA1 SER 2923 HB3 0.07 0.01 0.05 -0.04 3.93 4.02 1okqA1 SER 2924 H 0.03 0.30 0.21 -0.55 8.46 8.45 1okqA1 SER 2924 HA -0.11 0.27 0.77 -0.75 4.49 4.66 1okqA1 SER 2924 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1okqA1 SER 2924 HB3 -0.01 0.09 -0.18 -0.04 3.93 3.80 1okqA1 PHE 2925 H -0.04 0.66 0.28 -0.55 8.34 8.68 1okqA1 PHE 2925 HA 0.04 0.09 0.88 -0.75 4.62 4.88 1okqA1 PHE 2925 HB2 0.01 -0.02 -0.17 -0.04 3.15 2.93 1okqA1 PHE 2925 HB3 0.03 0.12 0.09 -0.04 3.06 3.26 1okqA1 PHE 2925 HD2 0.01 0.11 -0.15 -0.04 7.28 7.21 1okqA1 PHE 2925 HE2 -0.16 -0.03 -0.04 -0.04 7.38 7.11 1okqA1 PHE 2925 HZ -0.21 0.01 -0.01 -0.04 7.32 7.07 1okqA1 HIS 2926 H -0.15 0.17 0.12 -0.55 8.41 8.00 1okqA1 HIS 2926 HA -0.25 0.05 0.33 -0.75 4.63 4.01 1okqA1 HIS 2926 HB2 -0.23 0.03 -0.09 -0.04 3.26 2.93 1okqA1 HIS 2926 HB3 -0.17 -0.02 0.16 -0.04 3.20 3.13 1okqA1 HIS 2926 HD2 -0.90 -0.03 0.10 -0.04 6.97 6.10 1okqA1 HIS 2926 HE1 -0.08 0.05 0.00 -0.04 7.75 7.68 1okqA1 VAL 2927 H -0.07 0.11 -0.12 -0.55 8.24 7.62 1okqA1 VAL 2927 HA -0.16 0.29 1.04 -0.75 4.13 4.55 1okqA1 VAL 2927 HB -0.12 -0.07 0.03 -0.04 2.12 1.92 1okqA1 VAL 2927 HG13 -0.46 0.05 -0.11 -0.04 0.97 0.41 1okqA1 VAL 2927 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1okqA1 GLY 2928 H -0.21 0.43 0.22 -0.55 8.43 8.33 1okqA1 GLY 2928 HA2 -0.14 0.22 0.93 -0.51 4.01 4.52 1okqA1 GLY 2928 HA3 -0.16 -0.00 0.33 -0.51 4.01 3.67 1okqA1 THR 2929 H -0.17 0.17 0.14 -0.55 8.28 7.86 1okqA1 THR 2929 HA -0.13 0.29 0.84 -0.75 4.39 4.64 1okqA1 THR 2929 HB -0.14 -0.05 0.05 -0.04 4.32 4.13 1okqA1 THR 2929 HG23 -0.07 0.06 -0.09 -0.04 1.22 1.08 1okqA1 CYS 2930 H -0.07 0.12 -0.09 -0.55 8.50 7.91 1okqA1 CYS 2930 HA -0.27 0.11 0.48 -0.75 4.58 4.14 1okqA1 CYS 2930 HB2 0.07 0.06 -0.15 -0.04 2.97 2.91 1okqA1 CYS 2930 HB3 -0.02 0.03 -0.02 -0.04 2.97 2.92 1okqA1 PHE 2931 H -0.10 0.10 -0.00 -0.55 8.34 7.78 1okqA1 PHE 2931 HA -0.03 0.18 0.57 -0.75 4.62 4.59 1okqA1 PHE 2931 HB2 -0.05 -0.05 -0.24 -0.04 3.15 2.76 1okqA1 PHE 2931 HB3 -0.07 0.05 -0.09 -0.04 3.06 2.91 1okqA1 PHE 2931 HD2 -0.10 -0.00 -0.31 -0.04 7.28 6.83 1okqA1 PHE 2931 HE2 -0.14 0.11 -0.17 -0.04 7.38 7.14 1okqA1 PHE 2931 HZ -0.18 -0.02 -0.05 -0.04 7.32 7.03 1okqA1 ALA 2932 H 0.15 0.83 0.16 -0.55 8.40 8.99 1okqA1 ALA 2932 HA 0.15 -0.00 0.26 -0.75 4.34 4.00 1okqA1 ALA 2932 HB3 0.08 -0.01 -0.05 -0.04 1.41 1.39 1okqA1 ASN 2933 H 0.08 0.15 -0.16 -0.55 8.53 8.05 1okqA1 ASN 2933 HA 0.06 0.20 0.82 -0.75 4.76 5.09 1okqA1 ASN 2933 HB2 0.00 0.01 0.12 -0.04 2.88 2.96 1okqA1 ASN 2933 HB3 0.02 0.04 0.02 -0.04 2.79 2.82 1okqA1 ASN 2933 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.93 1okqA1 ASN 2933 HD22 0.06 0.05 0.01 -0.04 7.74 7.81 1okqA1 ALA 2934 H 0.04 0.28 0.06 -0.55 8.40 8.23 1okqA1 ALA 2934 HA -0.02 0.17 0.77 -0.75 4.34 4.50 1okqA1 ALA 2934 HB3 0.16 -0.03 -0.23 -0.04 1.41 1.27 1okqA1 GLU 2935 H 0.07 0.65 0.26 -0.55 8.60 9.03 1okqA1 GLU 2935 HA 0.05 0.09 0.63 -0.75 4.29 4.31 1okqA1 GLU 2935 HB2 0.12 -0.03 0.06 -0.04 2.09 2.20 1okqA1 GLU 2935 HB3 0.11 0.02 -0.22 -0.04 1.99 1.86 1okqA1 GLU 2935 HG2 0.17 0.13 -0.16 -0.04 2.34 2.43 1okqA1 GLU 2935 HG3 0.33 0.10 -0.43 -0.04 2.34 2.30 1okqA1 SER 2936 H 0.05 0.11 0.11 -0.55 8.46 8.19 1okqA1 SER 2936 HA 0.08 0.20 0.53 -0.75 4.49 4.55 1okqA1 SER 2936 HB2 0.04 0.02 0.04 -0.04 3.95 4.00 1okqA1 SER 2936 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 1okqA1 GLY 2937 H 0.12 0.47 0.13 -0.55 8.43 8.60 1okqA1 GLY 2937 HA2 0.18 -0.04 0.32 -0.51 4.01 3.95 1okqA1 GLY 2937 HA3 0.33 0.09 0.37 -0.51 4.01 4.29 1okqA1 THR 2938 H 0.24 0.46 0.21 -0.55 8.28 8.63 1okqA1 THR 2938 HA -0.05 0.30 0.83 -0.75 4.39 4.73 1okqA1 THR 2938 HB -0.17 -0.09 0.19 -0.04 4.32 4.21 1okqA1 THR 2938 HG23 -1.02 -0.02 -0.19 -0.04 1.22 -0.05 1okqA1 TYR 2939 H 0.00 0.59 0.23 -0.55 8.29 8.55 1okqA1 TYR 2939 HA -0.02 0.32 0.99 -0.75 4.56 5.09 1okqA1 TYR 2939 HB2 -0.06 -0.01 0.19 -0.04 3.06 3.14 1okqA1 TYR 2939 HB3 -0.01 -0.01 0.29 -0.04 2.98 3.21 1okqA1 TYR 2939 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.00 1okqA1 TYR 2939 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 1okqA1 PHE 2940 H -0.27 0.86 0.47 -0.55 8.34 8.85 1okqA1 PHE 2940 HA -0.34 0.24 1.12 -0.75 4.62 4.89 1okqA1 PHE 2940 HB2 -0.26 -0.19 0.05 -0.04 3.15 2.71 1okqA1 PHE 2940 HB3 -0.14 0.12 0.10 -0.04 3.06 3.10 1okqA1 PHE 2940 HD2 0.05 0.11 -0.11 -0.04 7.28 7.29 1okqA1 PHE 2940 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.15 1okqA1 PHE 2940 HZ -0.46 -0.06 -0.12 -0.04 7.32 6.63 1okqA1 ASP 2941 H -0.30 0.48 0.29 -0.55 8.40 8.32 1okqA1 ASP 2941 HA -0.43 0.17 0.67 -0.75 4.63 4.28 1okqA1 ASP 2941 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 1okqA1 ASP 2941 HB3 -0.07 0.01 0.06 -0.04 2.70 2.65 1okqA1 GLY 2942 H -0.10 0.14 -0.12 -0.55 8.43 7.81 1okqA1 GLY 2942 HA2 -0.07 0.27 -0.17 -0.51 4.01 3.53 1okqA1 GLY 2942 HA3 -0.10 0.11 0.47 -0.51 4.01 3.97 1okqA1 THR 2943 H -0.05 -0.01 -0.05 -0.55 8.28 7.62 1okqA1 THR 2943 HA -0.03 0.27 1.00 -0.75 4.39 4.88 1okqA1 THR 2943 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1okqA1 THR 2943 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 1okqA1 GLY 2944 H 0.01 0.13 -0.01 -0.55 8.43 8.02 1okqA1 GLY 2944 HA2 -0.01 0.08 0.44 -0.51 4.01 4.01 1okqA1 GLY 2944 HA3 -0.13 0.10 0.26 -0.51 4.01 3.73 1okqA1 PHE 2945 H -0.43 0.36 0.27 -0.55 8.34 7.98 1okqA1 PHE 2945 HA 0.18 0.16 0.50 -0.75 4.62 4.71 1okqA1 PHE 2945 HB2 0.17 0.07 -0.19 -0.04 3.15 3.16 1okqA1 PHE 2945 HB3 0.04 0.01 -0.51 -0.04 3.06 2.56 1okqA1 PHE 2945 HD2 0.12 0.04 -0.55 -0.04 7.28 6.85 1okqA1 PHE 2945 HE2 0.10 0.00 -0.22 -0.04 7.38 7.22 1okqA1 PHE 2945 HZ 0.06 0.00 -0.13 -0.04 7.32 7.21 1okqA1 ALA 2946 H 0.49 0.55 0.35 -0.55 8.40 9.24 1okqA1 ALA 2946 HA 0.20 0.20 1.10 -0.75 4.34 5.09 1okqA1 ALA 2946 HB3 0.39 0.00 0.06 -0.04 1.41 1.82 1okqA1 LYS 2947 H 0.20 0.68 0.27 -0.55 8.42 9.01 1okqA1 LYS 2947 HA -0.01 0.21 0.91 -0.75 4.32 4.68 1okqA1 LYS 2947 HB2 0.33 0.02 0.03 -0.04 1.87 2.21 1okqA1 LYS 2947 HB3 0.11 -0.17 0.31 -0.04 1.79 1.99 1okqA1 LYS 2947 HG2 -0.09 0.01 -0.06 -0.04 1.46 1.28 1okqA1 LYS 2947 HG3 -0.36 0.01 -0.02 -0.04 1.46 1.05 1okqA1 LYS 2947 HD2 0.28 0.01 -0.04 -0.04 1.69 1.91 1okqA1 LYS 2947 HD3 0.12 -0.01 -0.04 -0.04 1.68 1.71 1okqA1 LYS 2947 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1okqA1 LYS 2947 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1okqA1 ALA 2948 H -0.00 0.40 0.07 -0.55 8.40 8.31 1okqA1 ALA 2948 HA -0.09 -0.03 0.37 -0.75 4.34 3.83 1okqA1 ALA 2948 HB3 -0.19 -0.01 0.11 -0.04 1.41 1.28 1okqA1 VAL 2949 H -0.16 0.07 0.15 -0.55 8.24 7.75 1okqA1 VAL 2949 HA -0.05 0.28 0.92 -0.75 4.13 4.52 1okqA1 VAL 2949 HB 0.01 0.02 0.16 -0.04 2.12 2.26 1okqA1 VAL 2949 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 1okqA1 VAL 2949 HG23 -0.07 -0.02 -0.10 -0.04 0.95 0.72 1okqA1 GLY 2950 H 0.00 0.27 0.16 -0.55 8.43 8.32 1okqA1 GLY 2950 HA2 -0.04 0.08 0.80 -0.51 4.01 4.35 1okqA1 GLY 2950 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 1okqA1 GLY 2951 H 0.02 0.11 -0.18 -0.55 8.43 7.84 1okqA1 GLY 2951 HA2 0.03 0.09 0.04 -0.51 4.01 3.66 1okqA1 GLY 2951 HA3 0.02 0.05 0.30 -0.51 4.01 3.88 1okqA1 PHE 2952 H 0.16 0.53 -0.30 -0.55 8.34 8.17 1okqA1 PHE 2952 HA -0.02 0.11 0.39 -0.75 4.62 4.34 1okqA1 PHE 2952 HB2 -0.05 -0.04 -0.15 -0.04 3.15 2.87 1okqA1 PHE 2952 HB3 -0.03 -0.03 -0.12 -0.04 3.06 2.85 1okqA1 PHE 2952 HD2 -0.01 -0.03 -0.23 -0.04 7.28 6.96 1okqA1 PHE 2952 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 1okqA1 PHE 2952 HZ 0.00 0.00 -0.18 -0.04 7.32 7.10 1okqA1 LYS 2953 H -0.74 0.22 0.05 -0.55 8.42 7.39 1okqA1 LYS 2953 HA -0.08 0.14 0.78 -0.75 4.32 4.41 1okqA1 LYS 2953 HB2 -0.22 -0.00 0.17 -0.04 1.87 1.77 1okqA1 LYS 2953 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 1okqA1 LYS 2953 HG2 -0.06 0.22 -0.03 -0.04 1.46 1.56 1okqA1 LYS 2953 HG3 -0.12 0.13 -0.09 -0.04 1.46 1.33 1okqA1 LYS 2953 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1okqA1 LYS 2953 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 1okqA1 LYS 2953 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1okqA1 LYS 2953 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 1okqA1 VAL 2954 H 0.04 0.12 0.02 -0.55 8.24 7.87 1okqA1 VAL 2954 HA 0.11 0.03 0.26 -0.75 4.13 3.77 1okqA1 VAL 2954 HB 0.08 0.15 0.19 -0.04 2.12 2.50 1okqA1 VAL 2954 HG13 0.12 0.03 -0.18 -0.04 0.97 0.90 1okqA1 VAL 2954 HG23 0.20 -0.02 -0.03 -0.04 0.95 1.06 1okqA1 GLY 2955 H 0.00 0.24 -0.08 -0.55 8.43 8.05 1okqA1 GLY 2955 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 1okqA1 GLY 2955 HA3 -0.02 0.10 0.41 -0.51 4.01 3.98 1okqA1 LEU 2956 H 0.00 0.09 0.22 -0.55 8.37 8.14 1okqA1 LEU 2956 HA 0.03 0.22 0.64 -0.75 4.35 4.49 1okqA1 LEU 2956 HB2 0.01 -0.06 0.27 -0.04 1.64 1.82 1okqA1 LEU 2956 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 1okqA1 LEU 2956 HG 0.00 -0.06 0.08 -0.04 1.64 1.62 1okqA1 LEU 2956 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1okqA1 LEU 2956 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1okqA1 ASP 2957 H 0.02 0.03 0.24 -0.55 8.40 8.15 1okqA1 ASP 2957 HA 0.07 0.49 1.13 -0.75 4.63 5.56 1okqA1 ASP 2957 HB2 0.03 -0.09 0.06 -0.04 2.71 2.67 1okqA1 ASP 2957 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 1okqA1 LEU 2958 H 0.10 0.52 0.37 -0.55 8.37 8.82 1okqA1 LEU 2958 HA 0.09 0.14 0.75 -0.75 4.35 4.58 1okqA1 LEU 2958 HB2 0.13 0.28 -0.03 -0.04 1.64 1.98 1okqA1 LEU 2958 HB3 0.16 -0.08 -0.04 -0.04 1.64 1.64 1okqA1 LEU 2958 HG 0.15 -0.04 -0.37 -0.04 1.64 1.34 1okqA1 LEU 2958 HD13 0.23 0.06 0.01 -0.04 0.93 1.20 1okqA1 LEU 2958 HD23 0.27 -0.03 -0.11 -0.04 0.89 0.98 1okqA1 LEU 2959 H 0.08 0.94 0.45 -0.55 8.37 9.30 1okqA1 LEU 2959 HA 0.03 0.24 1.17 -0.75 4.35 5.03 1okqA1 LEU 2959 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.58 1okqA1 LEU 2959 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1okqA1 LEU 2959 HG -0.00 0.01 -0.28 -0.04 1.64 1.32 1okqA1 LEU 2959 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1okqA1 LEU 2959 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1okqA1 VAL 2960 H -0.06 0.70 0.37 -0.55 8.24 8.71 1okqA1 VAL 2960 HA 0.03 0.28 1.09 -0.75 4.13 4.79 1okqA1 VAL 2960 HB -0.09 -0.04 0.16 -0.04 2.12 2.11 1okqA1 VAL 2960 HG13 0.14 -0.00 -0.14 -0.04 0.97 0.93 1okqA1 VAL 2960 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 1okqA1 GLU 2961 H 0.07 0.69 0.45 -0.55 8.60 9.26 1okqA1 GLU 2961 HA -0.09 0.26 1.17 -0.75 4.29 4.87 1okqA1 GLU 2961 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1okqA1 GLU 2961 HB3 -0.03 0.03 0.18 -0.04 1.99 2.12 1okqA1 GLU 2961 HG2 -0.03 0.00 -0.20 -0.04 2.34 2.07 1okqA1 GLU 2961 HG3 0.01 0.00 -0.17 -0.04 2.34 2.14 1okqA1 PHE 2962 H -0.20 0.61 0.47 -0.55 8.34 8.67 1okqA1 PHE 2962 HA 0.05 0.29 0.37 -0.75 4.62 4.58 1okqA1 PHE 2962 HB2 0.12 -0.04 0.08 -0.04 3.15 3.27 1okqA1 PHE 2962 HB3 0.05 0.20 0.32 -0.04 3.06 3.58 1okqA1 PHE 2962 HD2 0.09 0.05 -0.47 -0.04 7.28 6.92 1okqA1 PHE 2962 HE2 -0.04 -0.01 -0.22 -0.04 7.38 7.06 1okqA1 PHE 2962 HZ -0.17 -0.03 -0.18 -0.04 7.32 6.90 1okqA1 GLU 2963 H 0.36 0.54 0.35 -0.55 8.60 9.30 1okqA1 GLU 2963 HA 0.17 0.28 1.09 -0.75 4.29 5.07 1okqA1 GLU 2963 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 1okqA1 GLU 2963 HB3 0.20 0.00 -0.06 -0.04 1.99 2.09 1okqA1 GLU 2963 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1okqA1 GLU 2963 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 1okqA1 PHE 2964 H 0.27 0.55 0.42 -0.55 8.34 9.03 1okqA1 PHE 2964 HA 0.51 0.35 0.98 -0.75 4.62 5.71 1okqA1 PHE 2964 HB2 0.26 0.06 0.07 -0.04 3.15 3.49 1okqA1 PHE 2964 HB3 0.44 -0.08 -0.27 -0.04 3.06 3.11 1okqA1 PHE 2964 HD2 0.31 -0.02 -0.23 -0.04 7.28 7.30 1okqA1 PHE 2964 HE2 0.14 0.01 -0.13 -0.04 7.38 7.35 1okqA1 PHE 2964 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.23 1okqA1 ARG 2965 H 0.30 0.50 0.29 -0.55 8.46 8.99 1okqA1 ARG 2965 HA -0.18 0.23 0.51 -0.75 4.34 4.15 1okqA1 ARG 2965 HB2 -0.42 0.04 -0.54 -0.04 1.90 0.94 1okqA1 ARG 2965 HB3 -0.58 0.00 -0.80 -0.04 1.80 0.38 1okqA1 ARG 2965 HG2 -1.86 -0.05 -0.22 -0.04 1.67 -0.50 1okqA1 ARG 2965 HG3 -0.66 -0.09 -0.02 -0.04 1.67 0.86 1okqA1 ARG 2965 HD2 -1.27 -0.05 -0.17 -0.04 3.22 1.69 1okqA1 ARG 2965 HD3 -2.21 -0.04 -0.14 -0.04 3.22 0.79 1okqA1 THR 2966 H 0.08 0.33 0.21 -0.55 8.28 8.35 1okqA1 THR 2966 HA -0.09 0.16 0.90 -0.75 4.39 4.60 1okqA1 THR 2966 HB 0.26 -0.01 -0.20 -0.04 4.32 4.33 1okqA1 THR 2966 HG23 0.44 0.00 -0.10 -0.04 1.22 1.52 1okqA1 THR 2967 H -0.13 0.29 0.23 -0.55 8.28 8.13 1okqA1 THR 2967 HA -0.03 0.26 0.90 -0.75 4.39 4.77 1okqA1 THR 2967 HB -0.08 0.17 0.10 -0.04 4.32 4.46 1okqA1 THR 2967 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.93 1okqA1 ARG 2968 H -0.05 0.07 0.05 -0.55 8.46 7.98 1okqA1 ARG 2968 HA -0.01 0.26 0.90 -0.75 4.34 4.74 1okqA1 ARG 2968 HB2 -0.06 -0.03 0.04 -0.04 1.90 1.81 1okqA1 ARG 2968 HB3 -0.02 0.01 0.10 -0.04 1.80 1.85 1okqA1 ARG 2968 HG2 -0.22 -0.07 -0.03 -0.04 1.67 1.30 1okqA1 ARG 2968 HG3 -0.17 0.05 0.05 -0.04 1.67 1.56 1okqA1 ARG 2968 HD2 -0.24 -0.00 0.07 -0.04 3.22 3.00 1okqA1 ARG 2968 HD3 -0.53 0.21 -0.13 -0.04 3.22 2.73 1okqA1 PRO 2969 HA 0.08 0.13 0.55 -0.51 4.44 4.69 1okqA1 PRO 2969 HB2 0.05 -0.15 0.02 -0.04 2.28 2.16 1okqA1 PRO 2969 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 1okqA1 PRO 2969 HG2 0.07 -0.00 0.12 -0.04 2.03 2.17 1okqA1 PRO 2969 HG3 0.07 0.07 0.10 -0.04 2.03 2.23 1okqA1 PRO 2969 HD2 0.13 0.20 0.29 -0.04 3.68 4.25 1okqA1 PRO 2969 HD3 0.13 0.18 0.17 -0.04 3.65 4.09 1okqA1 THR 2970 H 0.06 0.26 -0.02 -0.55 8.28 8.03 1okqA1 THR 2970 HA 0.05 0.27 0.98 -0.75 4.39 4.94 1okqA1 THR 2970 HB 0.04 0.05 0.09 -0.04 4.32 4.45 1okqA1 THR 2970 HG23 0.03 0.05 -0.08 -0.04 1.22 1.18 1okqA1 GLY 2971 H 0.04 0.62 0.24 -0.55 8.43 8.78 1okqA1 GLY 2971 HA2 0.04 0.21 0.23 -0.51 4.01 3.98 1okqA1 GLY 2971 HA3 0.11 0.07 0.17 -0.51 4.01 3.85 1okqA1 VAL 2972 H 0.01 0.77 0.09 -0.55 8.24 8.57 1okqA1 VAL 2972 HA -0.01 -0.07 0.49 -0.75 4.13 3.78 1okqA1 VAL 2972 HB 0.02 0.04 -0.40 -0.04 2.12 1.74 1okqA1 VAL 2972 HG13 0.10 -0.03 -0.37 -0.04 0.97 0.64 1okqA1 VAL 2972 HG23 0.09 0.09 -0.29 -0.04 0.95 0.80 1okqA1 LEU 2973 H -0.14 0.27 0.41 -0.55 8.37 8.37 1okqA1 LEU 2973 HA -0.63 0.13 0.79 -0.75 4.35 3.88 1okqA1 LEU 2973 HB2 -0.22 0.14 -0.04 -0.04 1.64 1.48 1okqA1 LEU 2973 HB3 -0.52 -0.02 -0.09 -0.04 1.64 0.97 1okqA1 LEU 2973 HG -0.44 0.06 -0.22 -0.04 1.64 0.99 1okqA1 LEU 2973 HD13 -0.40 -0.00 -0.24 -0.04 0.93 0.25 1okqA1 LEU 2973 HD23 -1.25 0.00 -0.16 -0.04 0.89 -0.55 1okqA1 LEU 2974 H -0.11 0.70 0.42 -0.55 8.37 8.83 1okqA1 LEU 2974 HA -0.09 0.24 0.89 -0.75 4.35 4.64 1okqA1 LEU 2974 HB2 -0.27 0.04 -0.21 -0.04 1.64 1.16 1okqA1 LEU 2974 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 1okqA1 LEU 2974 HG -0.09 0.10 0.07 -0.04 1.64 1.67 1okqA1 LEU 2974 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1okqA1 LEU 2974 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 1okqA1 GLY 2975 H 0.01 0.57 0.25 -0.55 8.43 8.71 1okqA1 GLY 2975 HA2 0.01 0.12 0.66 -0.51 4.01 4.29 1okqA1 GLY 2975 HA3 -0.02 0.00 0.33 -0.51 4.01 3.82 1okqA1 VAL 2976 H 0.03 0.61 0.24 -0.55 8.24 8.57 1okqA1 VAL 2976 HA 0.08 0.29 1.05 -0.75 4.13 4.79 1okqA1 VAL 2976 HB -0.03 -0.01 -0.05 -0.04 2.12 1.99 1okqA1 VAL 2976 HG13 0.12 -0.03 0.04 -0.04 0.97 1.06 1okqA1 VAL 2976 HG23 0.19 0.03 -0.19 -0.04 0.95 0.94 1okqA1 SER 2977 H 0.06 0.32 0.16 -0.55 8.46 8.46 1okqA1 SER 2977 HA 0.05 0.10 1.07 -0.75 4.49 4.96 1okqA1 SER 2977 HB2 -0.12 -0.20 -0.14 -0.04 3.95 3.45 1okqA1 SER 2977 HB3 -0.20 0.23 0.10 -0.04 3.93 4.01 1okqA1 SER 2978 H 0.13 0.49 0.25 -0.55 8.46 8.79 1okqA1 SER 2978 HA 0.06 0.03 0.67 -0.75 4.49 4.50 1okqA1 SER 2978 HB2 0.08 -0.01 0.24 -0.04 3.95 4.22 1okqA1 SER 2978 HB3 0.15 0.48 0.30 -0.04 3.93 4.81 1okqA1 GLN 2979 H 0.07 0.10 0.19 -0.55 8.47 8.28 1okqA1 GLN 2979 HA -0.07 0.19 0.73 -0.75 4.36 4.46 1okqA1 GLN 2979 HB2 0.03 -0.02 0.08 -0.04 2.15 2.21 1okqA1 GLN 2979 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1okqA1 GLN 2979 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.35 1okqA1 GLN 2979 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 1okqA1 GLN 2979 HE21 -0.21 0.22 0.01 -0.04 6.97 6.95 1okqA1 GLN 2979 HE22 -0.07 0.05 -0.21 -0.04 7.69 7.42 1okqA1 LYS 2980 H 0.15 -0.02 0.01 -0.55 8.42 8.00 1okqA1 LYS 2980 HA 0.11 0.14 0.64 -0.75 4.32 4.45 1okqA1 LYS 2980 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1okqA1 LYS 2980 HB3 0.07 -0.02 0.19 -0.04 1.79 1.99 1okqA1 LYS 2980 HG2 0.00 0.02 -0.22 -0.04 1.46 1.21 1okqA1 LYS 2980 HG3 0.02 0.00 -0.00 -0.04 1.46 1.44 1okqA1 LYS 2980 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1okqA1 LYS 2980 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1okqA1 LYS 2980 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1okqA1 LYS 2980 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1okqA1 MET 2981 H 0.13 0.30 0.14 -0.55 8.47 8.50 1okqA1 MET 2981 HA -0.91 0.10 0.39 -0.75 4.52 3.35 1okqA1 MET 2981 HB2 -0.17 0.15 -0.26 -0.04 2.15 1.83 1okqA1 MET 2981 HB3 -0.09 -0.01 -0.12 -0.04 2.03 1.77 1okqA1 MET 2981 HG2 -0.14 0.07 0.02 -0.04 2.63 2.55 1okqA1 MET 2981 HG3 -0.22 -0.37 0.10 -0.04 2.56 2.03 1okqA1 MET 2981 HE3 -0.97 -0.04 -0.02 -0.04 2.10 1.03 1okqA1 ASP 2982 H -0.24 0.03 0.01 -0.55 8.40 7.65 1okqA1 ASP 2982 HA 0.00 0.27 0.44 -0.75 4.63 4.59 1okqA1 ASP 2982 HB2 0.05 0.27 -0.16 -0.04 2.71 2.84 1okqA1 ASP 2982 HB3 0.05 -0.10 -0.08 -0.04 2.70 2.53 1okqA1 GLY 2983 H 0.06 0.50 0.27 -0.55 8.43 8.71 1okqA1 GLY 2983 HA2 0.09 0.13 0.49 -0.51 4.01 4.21 1okqA1 GLY 2983 HA3 0.12 -0.08 0.30 -0.51 4.01 3.84 1okqA1 MET 2984 H 0.05 0.73 0.30 -0.55 8.47 9.00 1okqA1 MET 2984 HA 0.01 0.26 0.90 -0.75 4.52 4.93 1okqA1 MET 2984 HB2 0.08 -0.03 -0.08 -0.04 2.15 2.08 1okqA1 MET 2984 HB3 0.12 -0.05 0.08 -0.04 2.03 2.14 1okqA1 MET 2984 HG2 0.20 0.23 0.13 -0.04 2.63 3.15 1okqA1 MET 2984 HG3 0.25 -0.01 -0.06 -0.04 2.56 2.70 1okqA1 MET 2984 HE3 0.11 -0.01 -0.14 -0.04 2.10 2.02 1okqA1 GLY 2985 H 0.12 0.80 0.37 -0.55 8.43 9.17 1okqA1 GLY 2985 HA2 0.07 0.06 0.69 -0.51 4.01 4.32 1okqA1 GLY 2985 HA3 0.07 0.15 0.21 -0.51 4.01 3.93 1okqA1 ILE 2986 H 0.06 0.71 0.35 -0.55 8.25 8.81 1okqA1 ILE 2986 HA 0.15 0.36 1.09 -0.75 4.18 5.02 1okqA1 ILE 2986 HB 0.04 -0.12 0.11 -0.04 1.89 1.88 1okqA1 ILE 2986 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1okqA1 ILE 2986 HG13 0.13 -0.12 -0.49 -0.04 1.21 0.68 1okqA1 ILE 2986 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 1okqA1 ILE 2986 HD13 0.00 0.00 -0.12 -0.04 0.88 0.73 1okqA1 GLU 2987 H 0.07 0.60 0.39 -0.55 8.60 9.11 1okqA1 GLU 2987 HA -0.06 -0.01 0.85 -0.75 4.29 4.31 1okqA1 GLU 2987 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1okqA1 GLU 2987 HB3 0.07 0.02 -0.24 -0.04 1.99 1.79 1okqA1 GLU 2987 HG2 0.15 0.02 -0.17 -0.04 2.34 2.30 1okqA1 GLU 2987 HG3 0.08 0.03 -0.34 -0.04 2.34 2.07 1okqA1 MET 2988 H -0.00 0.44 0.19 -0.55 8.47 8.55 1okqA1 MET 2988 HA 0.04 0.40 0.86 -0.75 4.52 5.07 1okqA1 MET 2988 HB2 -0.04 0.01 -0.23 -0.04 2.15 1.84 1okqA1 MET 2988 HB3 0.00 -0.00 -0.02 -0.04 2.03 1.97 1okqA1 MET 2988 HG2 0.07 0.09 -0.21 -0.04 2.63 2.53 1okqA1 MET 2988 HG3 0.07 0.15 -0.51 -0.04 2.56 2.23 1okqA1 MET 2988 HE3 0.22 0.01 -0.20 -0.04 2.10 2.10 1okqA1 ILE 2989 H 0.05 0.59 0.11 -0.55 8.25 8.45 1okqA1 ILE 2989 HA 0.04 0.06 0.83 -0.75 4.18 4.36 1okqA1 ILE 2989 HB 0.05 0.03 0.06 -0.04 1.89 2.00 1okqA1 ILE 2989 HG12 0.05 0.09 -0.32 -0.04 1.49 1.26 1okqA1 ILE 2989 HG13 0.07 -0.05 -0.41 -0.04 1.21 0.79 1okqA1 ILE 2989 HG23 0.04 0.01 -0.07 -0.04 0.93 0.86 1okqA1 ILE 2989 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1okqA1 ASP 2990 H 0.04 0.17 -0.12 -0.55 8.40 7.94 1okqA1 ASP 2990 HA 0.04 0.01 0.26 -0.75 4.63 4.18 1okqA1 ASP 2990 HB2 0.02 0.19 -0.03 -0.04 2.71 2.86 1okqA1 ASP 2990 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 1okqA1 GLU 2991 H 0.06 0.56 -0.07 -0.55 8.60 8.61 1okqA1 GLU 2991 HA 0.09 0.09 0.23 -0.75 4.29 3.94 1okqA1 GLU 2991 HB2 0.03 0.28 -0.16 -0.04 2.09 2.21 1okqA1 GLU 2991 HB3 0.04 -0.10 0.10 -0.04 1.99 2.00 1okqA1 GLU 2991 HG2 0.08 0.07 -0.06 -0.04 2.34 2.38 1okqA1 GLU 2991 HG3 0.06 -0.01 -0.18 -0.04 2.34 2.16 1okqA1 LYS 2992 H 0.04 0.30 -0.87 -0.55 8.42 7.33 1okqA1 LYS 2992 HA -0.00 0.18 0.79 -0.75 4.32 4.54 1okqA1 LYS 2992 HB2 0.03 0.02 0.07 -0.04 1.87 1.94 1okqA1 LYS 2992 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.68 1okqA1 LYS 2992 HG2 -0.02 -0.08 -0.04 -0.04 1.46 1.28 1okqA1 LYS 2992 HG3 0.01 0.17 0.05 -0.04 1.46 1.65 1okqA1 LYS 2992 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1okqA1 LYS 2992 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1okqA1 LYS 2992 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1okqA1 LYS 2992 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1okqA1 LEU 2993 H 0.13 0.61 0.38 -0.55 8.37 8.94 1okqA1 LEU 2993 HA 0.08 0.22 0.90 -0.75 4.35 4.80 1okqA1 LEU 2993 HB2 0.34 0.04 0.20 -0.04 1.64 2.17 1okqA1 LEU 2993 HB3 0.16 -0.03 -0.02 -0.04 1.64 1.71 1okqA1 LEU 2993 HG 0.12 0.02 -0.05 -0.04 1.64 1.68 1okqA1 LEU 2993 HD13 0.32 -0.00 -0.06 -0.04 0.93 1.14 1okqA1 LEU 2993 HD23 0.06 0.01 -0.08 -0.04 0.89 0.83 1okqA1 MET 2994 H 0.04 0.61 0.36 -0.55 8.47 8.93 1okqA1 MET 2994 HA -0.02 0.37 1.12 -0.75 4.52 5.23 1okqA1 MET 2994 HB2 -0.01 -0.07 -0.04 -0.04 2.15 1.99 1okqA1 MET 2994 HB3 -0.50 -0.01 -0.19 -0.04 2.03 1.29 1okqA1 MET 2994 HG2 -0.04 0.02 -0.25 -0.04 2.63 2.32 1okqA1 MET 2994 HG3 0.02 -0.00 -0.58 -0.04 2.56 1.96 1okqA1 MET 2994 HE3 0.08 0.00 -0.14 -0.04 2.10 2.01 1okqA1 PHE 2995 H -0.01 0.51 0.24 -0.55 8.34 8.53 1okqA1 PHE 2995 HA -0.06 0.23 1.03 -0.75 4.62 5.07 1okqA1 PHE 2995 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.09 1okqA1 PHE 2995 HB3 -0.05 -0.05 0.23 -0.04 3.06 3.16 1okqA1 PHE 2995 HD2 -0.00 0.10 -0.03 -0.04 7.28 7.30 1okqA1 PHE 2995 HE2 0.02 0.10 -0.21 -0.04 7.38 7.25 1okqA1 PHE 2995 HZ 0.03 0.02 -0.34 -0.04 7.32 6.99 1okqA1 HIS 2996 H 0.15 0.66 0.27 -0.55 8.41 8.94 1okqA1 HIS 2996 HA -0.26 0.18 0.88 -0.75 4.63 4.68 1okqA1 HIS 2996 HB2 -0.04 0.31 0.12 -0.04 3.26 3.60 1okqA1 HIS 2996 HB3 -0.12 -0.02 -0.15 -0.04 3.20 2.87 1okqA1 HIS 2996 HD2 0.02 0.03 -0.19 -0.04 6.97 6.78 1okqA1 HIS 2996 HE1 -0.00 0.01 -0.22 -0.04 7.75 7.49 1okqA1 VAL 2997 H -0.51 0.53 0.35 -0.55 8.24 8.06 1okqA1 VAL 2997 HA -0.23 0.16 0.91 -0.75 4.13 4.22 1okqA1 VAL 2997 HB -1.09 0.02 0.02 -0.04 2.12 1.02 1okqA1 VAL 2997 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1okqA1 VAL 2997 HG23 -0.55 -0.01 -0.24 -0.04 0.95 0.12 1okqA1 ASP 2998 H -0.09 0.55 0.19 -0.55 8.40 8.49 1okqA1 ASP 2998 HA -0.00 0.33 0.85 -0.75 4.63 5.06 1okqA1 ASP 2998 HB2 -0.04 0.18 -0.18 -0.04 2.71 2.62 1okqA1 ASP 2998 HB3 0.01 -0.08 0.10 -0.04 2.70 2.68 1okqA1 ASN 2999 H 0.22 0.30 0.04 -0.55 8.53 8.54 1okqA1 ASN 2999 HA 0.05 0.14 0.54 -0.75 4.76 4.73 1okqA1 ASN 2999 HB2 0.10 0.10 -0.23 -0.04 2.88 2.81 1okqA1 ASN 2999 HB3 0.05 -0.07 -0.25 -0.04 2.79 2.48 1okqA1 ASN 2999 HD21 0.22 0.38 -0.15 -0.04 7.03 7.44 1okqA1 ASN 2999 HD22 0.13 0.15 -0.15 -0.04 7.74 7.83 1okqA1 GLY 3000 H 0.01 -0.02 -0.36 -0.55 8.43 7.52 1okqA1 GLY 3000 HA2 -0.07 -0.03 0.26 -0.51 4.01 3.66 1okqA1 GLY 3000 HA3 -0.03 0.30 0.86 -0.51 4.01 4.64 1okqA1 ALA 3001 H 0.04 0.03 -0.01 -0.55 8.40 7.91 1okqA1 ALA 3001 HA -0.01 0.21 0.77 -0.75 4.34 4.55 1okqA1 ALA 3001 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1okqA1 GLY 3002 H 0.03 -0.17 0.04 -0.55 8.43 7.78 1okqA1 GLY 3002 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 1okqA1 GLY 3002 HA3 0.04 0.27 0.80 -0.51 4.01 4.61 1okqA1 ARG 3003 H 0.04 0.16 0.12 -0.55 8.46 8.23 1okqA1 ARG 3003 HA -0.02 0.34 1.10 -0.75 4.34 5.00 1okqA1 ARG 3003 HB2 -0.03 0.03 -0.02 -0.04 1.90 1.84 1okqA1 ARG 3003 HB3 0.00 -0.05 0.10 -0.04 1.80 1.82 1okqA1 ARG 3003 HG2 0.05 -0.07 -0.34 -0.04 1.67 1.27 1okqA1 ARG 3003 HG3 -0.05 0.10 -0.14 -0.04 1.67 1.53 1okqA1 ARG 3003 HD2 -0.28 -0.07 -0.30 -0.04 3.22 2.53 1okqA1 ARG 3003 HD3 -0.10 0.21 -0.20 -0.04 3.22 3.09 1okqA1 PHE 3004 H -0.45 0.55 0.39 -0.55 8.34 8.28 1okqA1 PHE 3004 HA 0.00 0.13 0.86 -0.75 4.62 4.86 1okqA1 PHE 3004 HB2 -0.03 0.01 -0.04 -0.04 3.15 3.05 1okqA1 PHE 3004 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.95 1okqA1 PHE 3004 HD2 -0.05 -0.00 -0.14 -0.04 7.28 7.05 1okqA1 PHE 3004 HE2 -0.07 -0.09 -0.13 -0.04 7.38 7.05 1okqA1 PHE 3004 HZ -0.05 0.10 -0.05 -0.04 7.32 7.27 1okqA1 THR 3005 H 0.08 0.19 0.15 -0.55 8.28 8.15 1okqA1 THR 3005 HA -0.20 0.40 1.10 -0.75 4.39 4.94 1okqA1 THR 3005 HB -0.01 -0.02 -0.12 -0.04 4.32 4.13 1okqA1 THR 3005 HG23 -0.42 0.00 -0.37 -0.04 1.22 0.39 1okqA1 ALA 3006 H -0.10 0.43 0.19 -0.55 8.40 8.37 1okqA1 ALA 3006 HA 0.04 0.17 0.76 -0.75 4.34 4.55 1okqA1 ALA 3006 HB3 0.11 0.01 -0.06 -0.04 1.41 1.43 1okqA1 ILE 3007 H 0.04 0.20 0.08 -0.55 8.25 8.02 1okqA1 ILE 3007 HA 0.04 0.37 1.16 -0.75 4.18 4.99 1okqA1 ILE 3007 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 1okqA1 ILE 3007 HG12 -0.02 0.00 -0.24 -0.04 1.49 1.19 1okqA1 ILE 3007 HG13 -0.01 -0.10 -0.33 -0.04 1.21 0.72 1okqA1 ILE 3007 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 1okqA1 ILE 3007 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1okqA1 TYR 3008 H 0.15 0.91 0.37 -0.55 8.29 9.17 1okqA1 TYR 3008 HA 0.02 0.18 0.91 -0.75 4.56 4.92 1okqA1 TYR 3008 HB2 0.03 0.06 -0.02 -0.04 3.06 3.09 1okqA1 TYR 3008 HB3 0.03 -0.07 0.21 -0.04 2.98 3.11 1okqA1 TYR 3008 HD2 0.03 -0.00 -0.03 -0.04 7.15 7.11 1okqA1 TYR 3008 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1okqA1 ASP 3009 H -0.32 0.30 0.12 -0.55 8.40 7.95 1okqA1 ASP 3009 HA -0.28 0.14 0.91 -0.75 4.63 4.65 1okqA1 ASP 3009 HB2 -0.10 0.03 -0.07 -0.04 2.71 2.53 1okqA1 ASP 3009 HB3 -0.14 0.05 0.12 -0.04 2.70 2.69 1okqA1 ALA 3010 H -0.31 0.23 0.09 -0.55 8.40 7.86 1okqA1 ALA 3010 HA -0.31 0.19 0.59 -0.75 4.34 4.06 1okqA1 ALA 3010 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1okqA1 GLU 3011 H -0.13 0.01 -0.34 -0.55 8.60 7.60 1okqA1 GLU 3011 HA -0.06 -0.01 0.27 -0.75 4.29 3.75 1okqA1 GLU 3011 HB2 -0.07 0.22 0.08 -0.04 2.09 2.28 1okqA1 GLU 3011 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 1okqA1 GLU 3011 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.14 1okqA1 GLU 3011 HG3 -0.09 0.10 -0.29 -0.04 2.34 2.02 1okqA1 ILE 3012 H -0.08 0.63 -0.52 -0.55 8.25 7.73 1okqA1 ILE 3012 HA -0.01 0.15 0.59 -0.75 4.18 4.15 1okqA1 ILE 3012 HB -0.11 -0.06 0.11 -0.04 1.89 1.80 1okqA1 ILE 3012 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.42 1okqA1 ILE 3012 HG13 -0.09 0.08 0.10 -0.04 1.21 1.26 1okqA1 ILE 3012 HG23 0.04 0.02 -0.15 -0.04 0.93 0.79 1okqA1 ILE 3012 HD13 -0.12 -0.01 0.03 -0.04 0.88 0.74 1okqA1 PRO 3013 HA 0.03 -0.08 0.36 -0.51 4.44 4.24 1okqA1 PRO 3013 HB2 0.02 0.06 0.07 -0.04 2.28 2.40 1okqA1 PRO 3013 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1okqA1 PRO 3013 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1okqA1 PRO 3013 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1okqA1 PRO 3013 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1okqA1 PRO 3013 HD3 -0.00 0.50 0.48 -0.04 3.65 4.58 1okqA1 GLY 3014 H 0.05 0.05 0.05 -0.55 8.43 8.03 1okqA1 GLY 3014 HA2 0.05 -0.08 -0.03 -0.51 4.01 3.44 1okqA1 GLY 3014 HA3 0.05 0.44 0.27 -0.51 4.01 4.27 1okqA1 HIS 3015 H 0.14 0.27 -0.30 -0.55 8.41 7.97 1okqA1 HIS 3015 HA 0.06 0.17 0.47 -0.75 4.63 4.58 1okqA1 HIS 3015 HB2 0.03 0.11 -0.01 -0.04 3.26 3.35 1okqA1 HIS 3015 HB3 0.01 -0.10 0.09 -0.04 3.20 3.15 1okqA1 HIS 3015 HD2 0.04 -0.06 -0.11 -0.04 6.97 6.80 1okqA1 HIS 3015 HE1 0.10 -0.01 0.02 -0.04 7.75 7.82 1okqA1 MET 3016 H 0.05 0.05 -0.01 -0.55 8.47 8.02 1okqA1 MET 3016 HA -0.54 0.15 0.48 -0.75 4.52 3.86 1okqA1 MET 3016 HB2 0.07 -0.08 0.06 -0.04 2.15 2.16 1okqA1 MET 3016 HB3 0.13 0.02 0.02 -0.04 2.03 2.17 1okqA1 MET 3016 HG2 0.07 -0.12 0.09 -0.04 2.63 2.63 1okqA1 MET 3016 HG3 0.14 0.25 0.10 -0.04 2.56 3.00 1okqA1 MET 3016 HE3 -0.16 0.00 -0.00 -0.04 2.10 1.90 1okqA1 CYS 3017 H 0.04 -0.00 -0.65 -0.55 8.50 7.34 1okqA1 CYS 3017 HA 0.09 0.26 0.88 -0.75 4.58 5.06 1okqA1 CYS 3017 HB2 0.05 -0.02 -0.29 -0.04 2.97 2.67 1okqA1 CYS 3017 HB3 0.11 0.12 -0.33 -0.04 2.97 2.83 1okqA1 ASN 3018 H 0.04 0.27 -0.36 -0.55 8.53 7.94 1okqA1 ASN 3018 HA 0.00 0.08 0.73 -0.75 4.76 4.83 1okqA1 ASN 3018 HB2 -0.01 -0.07 0.23 -0.04 2.88 3.00 1okqA1 ASN 3018 HB3 -0.00 0.25 0.24 -0.04 2.79 3.23 1okqA1 ASN 3018 HD21 -0.14 -0.02 0.02 -0.04 7.03 6.85 1okqA1 ASN 3018 HD22 -0.04 -0.04 0.06 -0.04 7.74 7.67 1okqA1 GLY 3019 H -0.03 0.32 -0.43 -0.55 8.43 7.74 1okqA1 GLY 3019 HA2 -0.12 -0.00 0.11 -0.51 4.01 3.48 1okqA1 GLY 3019 HA3 -0.10 0.10 0.34 -0.51 4.01 3.85 1okqA1 GLN 3020 H -0.14 0.04 -0.51 -0.55 8.47 7.32 1okqA1 GLN 3020 HA -0.24 0.16 0.87 -0.75 4.36 4.40 1okqA1 GLN 3020 HB2 -0.24 0.01 -0.03 -0.04 2.15 1.84 1okqA1 GLN 3020 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.85 1okqA1 GLN 3020 HG2 -0.07 -0.02 -0.08 -0.04 2.40 2.20 1okqA1 GLN 3020 HG3 -0.09 0.19 -0.17 -0.04 2.39 2.29 1okqA1 GLN 3020 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 1okqA1 GLN 3020 HE22 -0.02 0.05 0.01 -0.04 7.69 7.69 1okqA1 TRP 3021 H -0.02 0.08 0.10 -0.55 7.97 7.58 1okqA1 TRP 3021 HA -0.21 0.24 0.31 -0.75 4.62 4.20 1okqA1 TRP 3021 HB2 -0.13 -0.04 0.05 -0.04 3.23 3.07 1okqA1 TRP 3021 HB3 -0.10 -0.03 -0.11 -0.04 3.23 2.96 1okqA1 TRP 3021 HD1 -0.06 -0.02 0.02 -0.04 7.22 7.12 1okqA1 TRP 3021 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.08 1okqA1 TRP 3021 HE3 0.06 -0.04 -0.41 -0.04 7.59 7.15 1okqA1 TRP 3021 HZ2 0.03 0.05 -0.17 -0.04 7.44 7.30 1okqA1 TRP 3021 HZ3 0.17 0.03 -0.42 -0.04 7.13 6.88 1okqA1 TRP 3021 HH2 0.10 -0.04 -0.25 -0.04 7.19 6.95 1okqA1 HIS 3022 H -0.12 0.75 0.50 -0.55 8.41 8.98 1okqA1 HIS 3022 HA -0.08 0.10 0.95 -0.75 4.63 4.85 1okqA1 HIS 3022 HB2 -0.85 0.01 0.17 -0.04 3.26 2.56 1okqA1 HIS 3022 HB3 -0.19 -0.06 0.04 -0.04 3.20 2.95 1okqA1 HIS 3022 HD2 -0.45 0.05 0.11 -0.04 6.97 6.64 1okqA1 HIS 3022 HE1 -0.46 -0.04 -0.03 -0.04 7.75 7.18 1okqA1 LYS 3023 H 0.01 0.11 0.24 -0.55 8.42 8.23 1okqA1 LYS 3023 HA -0.03 0.17 0.86 -0.75 4.32 4.57 1okqA1 LYS 3023 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 1okqA1 LYS 3023 HB3 -0.05 -0.14 0.14 -0.04 1.79 1.69 1okqA1 LYS 3023 HG2 -0.09 0.04 -0.12 -0.04 1.46 1.24 1okqA1 LYS 3023 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 1okqA1 LYS 3023 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1okqA1 LYS 3023 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.48 1okqA1 LYS 3023 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.83 1okqA1 LYS 3023 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 1okqA1 VAL 3024 H -0.23 0.70 0.50 -0.55 8.24 8.66 1okqA1 VAL 3024 HA -0.21 0.34 1.18 -0.75 4.13 4.69 1okqA1 VAL 3024 HB -1.07 0.08 0.06 -0.04 2.12 1.15 1okqA1 VAL 3024 HG13 -0.40 -0.02 -0.23 -0.04 0.97 0.28 1okqA1 VAL 3024 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.68 1okqA1 THR 3025 H -0.20 0.53 0.35 -0.55 8.28 8.42 1okqA1 THR 3025 HA -0.19 0.28 1.04 -0.75 4.39 4.77 1okqA1 THR 3025 HB -0.09 0.01 0.09 -0.04 4.32 4.30 1okqA1 THR 3025 HG23 -0.10 0.00 -0.13 -0.04 1.22 0.95 1okqA1 ALA 3026 H -0.21 0.93 0.39 -0.55 8.40 8.96 1okqA1 ALA 3026 HA -0.42 0.21 1.07 -0.75 4.34 4.45 1okqA1 ALA 3026 HB3 -1.17 -0.01 0.05 -0.04 1.41 0.24 1okqA1 LYS 3027 H -0.01 0.70 0.36 -0.55 8.42 8.92 1okqA1 LYS 3027 HA 0.06 0.30 1.29 -0.75 4.32 5.21 1okqA1 LYS 3027 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.78 1okqA1 LYS 3027 HB3 0.07 -0.03 0.12 -0.04 1.79 1.91 1okqA1 LYS 3027 HG2 0.08 -0.00 -0.28 -0.04 1.46 1.22 1okqA1 LYS 3027 HG3 0.06 0.01 -0.06 -0.04 1.46 1.43 1okqA1 LYS 3027 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1okqA1 LYS 3027 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.57 1okqA1 LYS 3027 HE2 0.04 -0.01 -0.12 -0.04 2.99 2.86 1okqA1 LYS 3027 HE3 0.03 0.00 -0.12 -0.04 2.99 2.86 1okqA1 LYS 3028 H 0.18 0.92 0.40 -0.55 8.42 9.36 1okqA1 LYS 3028 HA 0.21 0.25 0.96 -0.75 4.32 4.99 1okqA1 LYS 3028 HB2 0.41 -0.04 -0.06 -0.04 1.87 2.13 1okqA1 LYS 3028 HB3 0.19 -0.06 0.23 -0.04 1.79 2.11 1okqA1 LYS 3028 HG2 0.11 0.12 -0.13 -0.04 1.46 1.52 1okqA1 LYS 3028 HG3 0.04 -0.09 -0.08 -0.04 1.46 1.28 1okqA1 LYS 3028 HD2 0.11 -0.10 -0.16 -0.04 1.69 1.50 1okqA1 LYS 3028 HD3 0.10 0.24 0.01 -0.04 1.68 1.98 1okqA1 LYS 3028 HE2 0.12 0.11 -0.02 -0.04 2.99 3.16 1okqA1 LYS 3028 HE3 0.07 -0.20 -0.08 -0.04 2.99 2.73 1okqA1 ILE 3029 H 0.11 0.68 0.12 -0.55 8.25 8.61 1okqA1 ILE 3029 HA 0.06 0.08 0.89 -0.75 4.18 4.46 1okqA1 ILE 3029 HB 0.05 -0.02 0.21 -0.04 1.89 2.09 1okqA1 ILE 3029 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.42 1okqA1 ILE 3029 HG13 0.06 0.00 -0.29 -0.04 1.21 0.95 1okqA1 ILE 3029 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 1okqA1 ILE 3029 HD13 0.07 0.03 -0.17 -0.04 0.88 0.77 1okqA1 LYS 3030 H 0.06 0.50 0.01 -0.55 8.42 8.43 1okqA1 LYS 3030 HA 0.05 0.27 0.49 -0.75 4.32 4.37 1okqA1 LYS 3030 HB2 0.02 0.13 -0.00 -0.04 1.87 1.98 1okqA1 LYS 3030 HB3 0.00 -0.05 0.26 -0.04 1.79 1.97 1okqA1 LYS 3030 HG2 0.01 -0.01 0.00 -0.04 1.46 1.41 1okqA1 LYS 3030 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1okqA1 LYS 3030 HD2 0.03 0.05 -0.08 -0.04 1.69 1.65 1okqA1 LYS 3030 HD3 0.02 -0.02 -0.22 -0.04 1.68 1.41 1okqA1 LYS 3030 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1okqA1 LYS 3030 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1okqA1 ASN 3031 H -0.01 0.12 0.30 -0.55 8.53 8.39 1okqA1 ASN 3031 HA 0.01 0.21 0.86 -0.75 4.76 5.09 1okqA1 ASN 3031 HB2 -0.13 -0.00 0.11 -0.04 2.88 2.82 1okqA1 ASN 3031 HB3 -0.35 -0.18 0.23 -0.04 2.79 2.45 1okqA1 ASN 3031 HD21 -0.10 0.42 -0.13 -0.04 7.03 7.18 1okqA1 ASN 3031 HD22 -0.11 -0.10 -0.20 -0.04 7.74 7.29 1okqA1 ARG 3032 H 0.04 0.48 0.01 -0.55 8.46 8.44 1okqA1 ARG 3032 HA 0.04 0.22 0.98 -0.75 4.34 4.82 1okqA1 ARG 3032 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 1okqA1 ARG 3032 HB3 0.04 0.10 0.23 -0.04 1.80 2.13 1okqA1 ARG 3032 HG2 0.07 0.00 -0.28 -0.04 1.67 1.42 1okqA1 ARG 3032 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 1okqA1 ARG 3032 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1okqA1 ARG 3032 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1okqA1 LEU 3033 H 0.10 0.74 0.44 -0.55 8.37 9.11 1okqA1 LEU 3033 HA 0.18 0.32 1.10 -0.75 4.35 5.20 1okqA1 LEU 3033 HB2 0.07 -0.11 0.08 -0.04 1.64 1.64 1okqA1 LEU 3033 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 1okqA1 LEU 3033 HG 0.24 0.02 -0.32 -0.04 1.64 1.54 1okqA1 LEU 3033 HD13 -0.48 0.01 -0.16 -0.04 0.93 0.25 1okqA1 LEU 3033 HD23 -0.46 0.02 -0.19 -0.04 0.89 0.23 1okqA1 GLU 3034 H 0.30 0.64 0.32 -0.55 8.60 9.32 1okqA1 GLU 3034 HA 0.11 0.22 1.02 -0.75 4.29 4.88 1okqA1 GLU 3034 HB2 0.07 -0.07 0.18 -0.04 2.09 2.23 1okqA1 GLU 3034 HB3 0.05 -0.00 0.00 -0.04 1.99 2.00 1okqA1 GLU 3034 HG2 0.07 0.09 -0.24 -0.04 2.34 2.22 1okqA1 GLU 3034 HG3 0.09 0.01 -0.28 -0.04 2.34 2.12 1okqA1 LEU 3035 H 0.10 0.74 0.32 -0.55 8.37 8.98 1okqA1 LEU 3035 HA -0.05 0.30 1.21 -0.75 4.35 5.06 1okqA1 LEU 3035 HB2 0.20 -0.05 0.02 -0.04 1.64 1.77 1okqA1 LEU 3035 HB3 0.10 0.02 0.12 -0.04 1.64 1.83 1okqA1 LEU 3035 HG -0.03 -0.01 -0.34 -0.04 1.64 1.22 1okqA1 LEU 3035 HD13 -0.12 0.03 -0.09 -0.04 0.93 0.71 1okqA1 LEU 3035 HD23 0.11 -0.02 -0.21 -0.04 0.89 0.72 1okqA1 VAL 3036 H -0.10 0.74 0.35 -0.55 8.24 8.68 1okqA1 VAL 3036 HA -0.10 0.42 0.94 -0.75 4.13 4.64 1okqA1 VAL 3036 HB -0.09 -0.06 0.08 -0.04 2.12 2.01 1okqA1 VAL 3036 HG13 -0.07 -0.05 -0.47 -0.04 0.97 0.34 1okqA1 VAL 3036 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 1okqA1 VAL 3037 H -0.35 0.66 0.18 -0.55 8.24 8.18 1okqA1 VAL 3037 HA -0.21 0.39 1.15 -0.75 4.13 4.70 1okqA1 VAL 3037 HB -1.60 0.00 0.13 -0.04 2.12 0.61 1okqA1 VAL 3037 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 1okqA1 VAL 3037 HG23 -0.15 -0.00 -0.16 -0.04 0.95 0.60 1okqA1 ASP 3038 H -0.09 0.80 0.33 -0.55 8.40 8.89 1okqA1 ASP 3038 HA -0.01 -0.05 0.42 -0.75 4.63 4.24 1okqA1 ASP 3038 HB2 0.03 0.15 0.12 -0.04 2.71 2.98 1okqA1 ASP 3038 HB3 0.09 0.02 0.29 -0.04 2.70 3.05 1okqA1 GLY 3039 H -0.09 0.08 -0.55 -0.55 8.43 7.32 1okqA1 GLY 3039 HA2 -0.04 -0.03 0.18 -0.51 4.01 3.61 1okqA1 GLY 3039 HA3 -0.02 0.19 0.60 -0.51 4.01 4.26 1okqA1 ASN 3040 H -0.13 0.60 -0.39 -0.55 8.53 8.06 1okqA1 ASN 3040 HA 0.00 0.07 0.70 -0.75 4.76 4.77 1okqA1 ASN 3040 HB2 -0.18 0.00 0.20 -0.04 2.88 2.86 1okqA1 ASN 3040 HB3 0.14 0.02 0.04 -0.04 2.79 2.95 1okqA1 ASN 3040 HD21 0.06 0.00 -0.02 -0.04 7.03 7.03 1okqA1 ASN 3040 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 1okqA1 GLN 3041 H 0.01 0.14 0.22 -0.55 8.47 8.30 1okqA1 GLN 3041 HA -0.01 0.33 0.86 -0.75 4.36 4.78 1okqA1 GLN 3041 HB2 -0.00 -0.00 -0.03 -0.04 2.15 2.08 1okqA1 GLN 3041 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1okqA1 GLN 3041 HG2 0.03 -0.05 -0.23 -0.04 2.40 2.11 1okqA1 GLN 3041 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.29 1okqA1 GLN 3041 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 1okqA1 GLN 3041 HE22 0.04 0.01 -0.09 -0.04 7.69 7.61 1okqA1 VAL 3042 H 0.05 0.45 0.30 -0.55 8.24 8.48 1okqA1 VAL 3042 HA 0.07 0.09 0.76 -0.75 4.13 4.29 1okqA1 VAL 3042 HB 0.10 -0.08 0.02 -0.04 2.12 2.12 1okqA1 VAL 3042 HG13 0.08 0.09 0.06 -0.04 0.97 1.15 1okqA1 VAL 3042 HG23 0.18 0.04 -0.19 -0.04 0.95 0.93 1okqA1 ASP 3043 H 0.05 0.17 0.21 -0.55 8.40 8.28 1okqA1 ASP 3043 HA 0.08 0.36 1.20 -0.75 4.63 5.51 1okqA1 ASP 3043 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1okqA1 ASP 3043 HB3 0.05 0.06 0.15 -0.04 2.70 2.92 1okqA1 ALA 3044 H 0.08 0.54 0.40 -0.55 8.40 8.87 1okqA1 ALA 3044 HA 0.06 0.12 0.76 -0.75 4.34 4.52 1okqA1 ALA 3044 HB3 0.09 0.00 -0.12 -0.04 1.41 1.35 1okqA1 GLN 3045 H 0.02 0.24 0.16 -0.55 8.47 8.35 1okqA1 GLN 3045 HA -0.05 0.35 0.94 -0.75 4.36 4.85 1okqA1 GLN 3045 HB2 -0.01 0.01 -0.09 -0.04 2.15 2.02 1okqA1 GLN 3045 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1okqA1 GLN 3045 HG2 -0.04 -0.04 -0.11 -0.04 2.40 2.17 1okqA1 GLN 3045 HG3 -0.08 0.04 -0.43 -0.04 2.39 1.88 1okqA1 GLN 3045 HE21 -0.07 -0.15 -0.09 -0.04 6.97 6.62 1okqA1 GLN 3045 HE22 -0.13 0.38 -0.06 -0.04 7.69 7.84 1okqA1 SER 3046 H -0.39 0.49 0.20 -0.55 8.46 8.21 1okqA1 SER 3046 HA -0.25 0.16 0.75 -0.75 4.49 4.41 1okqA1 SER 3046 HB2 -1.43 0.02 0.05 -0.04 3.95 2.55 1okqA1 SER 3046 HB3 -1.14 0.08 0.19 -0.04 3.93 3.01 1okqA1 PRO 3047 HA -0.09 0.13 0.53 -0.51 4.44 4.51 1okqA1 PRO 3047 HB2 -0.05 0.00 0.12 -0.04 2.28 2.31 1okqA1 PRO 3047 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1okqA1 PRO 3047 HG2 -0.06 0.02 -0.05 -0.04 2.03 1.90 1okqA1 PRO 3047 HG3 -0.04 0.06 0.07 -0.04 2.03 2.07 1okqA1 PRO 3047 HD2 -0.11 0.07 0.22 -0.04 3.68 3.82 1okqA1 PRO 3047 HD3 -0.08 0.25 0.24 -0.04 3.65 4.02 1okqA1 ASN 3048 H -0.17 0.09 -0.45 -0.55 8.53 7.46 1okqA1 ASN 3048 HA -0.06 0.11 0.64 -0.75 4.76 4.70 1okqA1 ASN 3048 HB2 -0.11 0.03 0.15 -0.04 2.88 2.91 1okqA1 ASN 3048 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.76 1okqA1 ASN 3048 HD21 -0.03 0.06 -0.04 -0.04 7.03 6.97 1okqA1 ASN 3048 HD22 -0.06 -0.04 -0.09 -0.04 7.74 7.51 1okqA1 SER 3049 H -0.06 0.45 0.00 -0.55 8.46 8.31 1okqA1 SER 3049 HA -0.06 0.14 0.28 -0.75 4.49 4.10 1okqA1 SER 3049 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1okqA1 SER 3049 HB3 -0.05 0.03 0.03 -0.04 3.93 3.91 1okqA1 ALA 3050 H -0.04 0.05 -0.43 -0.55 8.40 7.44 1okqA1 ALA 3050 HA -0.02 0.10 0.43 -0.75 4.34 4.09 1okqA1 ALA 3050 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1okqA1 SER 3051 H -0.03 0.41 -0.48 -0.55 8.46 7.82 1okqA1 SER 3051 HA -0.00 0.12 0.82 -0.75 4.49 4.67 1okqA1 SER 3051 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.83 1okqA1 SER 3051 HB3 0.01 0.19 -0.21 -0.04 3.93 3.88 1okqA1 THR 3052 H 0.01 0.10 0.08 -0.55 8.28 7.92 1okqA1 THR 3052 HA 0.02 0.26 0.87 -0.75 4.39 4.79 1okqA1 THR 3052 HB 0.01 -0.08 0.12 -0.04 4.32 4.32 1okqA1 THR 3052 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.98 1okqA1 SER 3053 H 0.02 0.07 0.11 -0.55 8.46 8.12 1okqA1 SER 3053 HA 0.04 0.44 0.92 -0.75 4.49 5.14 1okqA1 SER 3053 HB2 0.01 -0.00 -0.16 -0.04 3.95 3.76 1okqA1 SER 3053 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 1okqA1 ALA 3054 H 0.04 0.73 0.07 -0.55 8.40 8.69 1okqA1 ALA 3054 HA 0.04 0.10 0.64 -0.75 4.34 4.36 1okqA1 ALA 3054 HB3 0.06 -0.00 0.00 -0.04 1.41 1.43 1okqA1 ASP 3055 H 0.03 0.35 0.02 -0.55 8.40 8.25 1okqA1 ASP 3055 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1okqA1 ASP 3055 HB2 0.02 -0.00 0.16 -0.04 2.71 2.84 1okqA1 ASP 3055 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1okqA1 THR 3056 H 0.02 0.19 0.38 -0.55 8.28 8.33 1okqA1 THR 3056 HA 0.06 0.20 0.95 -0.75 4.39 4.84 1okqA1 THR 3056 HB 0.08 -0.09 -0.02 -0.04 4.32 4.25 1okqA1 THR 3056 HG23 0.09 0.06 -0.29 -0.04 1.22 1.03 1okqA1 ASN 3057 H 0.05 0.08 -0.02 -0.55 8.53 8.10 1okqA1 ASN 3057 HA 0.01 0.19 0.04 -0.75 4.76 4.25 1okqA1 ASN 3057 HB2 0.01 0.05 -0.29 -0.04 2.88 2.62 1okqA1 ASN 3057 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 1okqA1 ASN 3057 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 1okqA1 ASN 3057 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1okqA1 ASP 3058 H 0.08 0.40 0.12 -0.55 8.40 8.46 1okqA1 ASP 3058 HA 0.05 0.17 0.94 -0.75 4.63 5.03 1okqA1 ASP 3058 HB2 0.09 -0.03 0.04 -0.04 2.71 2.77 1okqA1 ASP 3058 HB3 0.11 0.08 0.26 -0.04 2.70 3.11 1okqA1 PRO 3059 HA -0.14 0.12 0.65 -0.51 4.44 4.56 1okqA1 PRO 3059 HB2 -1.24 0.01 -0.00 -0.04 2.28 1.01 1okqA1 PRO 3059 HB3 -0.40 0.15 0.16 -0.04 2.02 1.89 1okqA1 PRO 3059 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1okqA1 PRO 3059 HG3 -0.05 -0.02 0.12 -0.04 2.03 2.04 1okqA1 PRO 3059 HD2 0.15 0.16 0.26 -0.04 3.68 4.21 1okqA1 PRO 3059 HD3 0.06 0.11 0.30 -0.04 3.65 4.07 1okqA1 VAL 3060 H -0.32 0.38 0.17 -0.55 8.24 7.91 1okqA1 VAL 3060 HA -0.20 0.22 0.88 -0.75 4.13 4.28 1okqA1 VAL 3060 HB -0.27 -0.21 0.20 -0.04 2.12 1.80 1okqA1 VAL 3060 HG13 -0.25 0.01 -0.14 -0.04 0.97 0.55 1okqA1 VAL 3060 HG23 -0.52 0.01 -0.16 -0.04 0.95 0.24 1okqA1 PHE 3061 H 0.04 0.56 0.26 -0.55 8.34 8.65 1okqA1 PHE 3061 HA 0.08 0.26 1.02 -0.75 4.62 5.22 1okqA1 PHE 3061 HB2 -0.03 -0.02 0.18 -0.04 3.15 3.24 1okqA1 PHE 3061 HB3 -0.03 0.26 0.22 -0.04 3.06 3.46 1okqA1 PHE 3061 HD2 -0.11 0.09 0.01 -0.04 7.28 7.23 1okqA1 PHE 3061 HE2 -0.04 0.01 0.00 -0.04 7.38 7.31 1okqA1 PHE 3061 HZ -0.02 -0.01 0.02 -0.04 7.32 7.26 1okqA1 VAL 3062 H 0.28 0.56 0.42 -0.55 8.24 8.95 1okqA1 VAL 3062 HA -0.02 0.22 1.05 -0.75 4.13 4.63 1okqA1 VAL 3062 HB 0.38 -0.09 0.17 -0.04 2.12 2.54 1okqA1 VAL 3062 HG13 -0.10 0.04 -0.03 -0.04 0.97 0.84 1okqA1 VAL 3062 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 1okqA1 GLY 3063 H -0.19 0.42 -0.11 -0.55 8.43 8.00 1okqA1 GLY 3063 HA2 -0.29 0.30 0.52 -0.51 4.01 4.03 1okqA1 GLY 3063 HA3 -0.30 0.05 0.66 -0.51 4.01 3.91 1okqA1 GLY 3064 H 0.13 0.21 -0.49 -0.55 8.43 7.74 1okqA1 GLY 3064 HA2 -0.02 0.04 0.14 -0.51 4.01 3.66 1okqA1 GLY 3064 HA3 0.06 0.20 0.36 -0.51 4.01 4.12 1okqA1 PHE 3065 H -0.61 0.36 0.03 -0.55 8.34 7.57 1okqA1 PHE 3065 HA -1.18 0.07 0.40 -0.75 4.62 3.16 1okqA1 PHE 3065 HB2 -0.95 0.05 -0.05 -0.04 3.15 2.17 1okqA1 PHE 3065 HB3 -0.48 0.07 -0.22 -0.04 3.06 2.39 1okqA1 PHE 3065 HD2 -0.27 0.12 -0.44 -0.04 7.28 6.65 1okqA1 PHE 3065 HE2 -0.14 0.12 -0.13 -0.04 7.38 7.19 1okqA1 PHE 3065 HZ -0.12 -0.05 -0.29 -0.04 7.32 6.83 1okqA1 PRO 3066 HA -0.16 -0.01 0.39 -0.51 4.44 4.14 1okqA1 PRO 3066 HB2 -0.21 -0.01 0.00 -0.04 2.28 2.02 1okqA1 PRO 3066 HB3 -0.06 0.06 0.05 -0.04 2.02 2.03 1okqA1 PRO 3066 HG2 -0.18 0.04 0.03 -0.04 2.03 1.87 1okqA1 PRO 3066 HG3 -0.15 0.04 0.01 -0.04 2.03 1.89 1okqA1 PRO 3066 HD2 -1.36 0.12 0.11 -0.04 3.68 2.51 1okqA1 PRO 3066 HD3 -1.42 0.11 0.09 -0.04 3.65 2.39 1okqA1 GLY 3067 H -0.05 0.07 0.17 -0.55 8.43 8.07 1okqA1 GLY 3067 HA2 -0.10 0.11 0.46 -0.51 4.01 3.97 1okqA1 GLY 3067 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 1okqA1 GLY 3068 H -0.01 0.15 0.08 -0.55 8.43 8.10 1okqA1 GLY 3068 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1okqA1 GLY 3068 HA3 -0.02 0.11 0.54 -0.51 4.01 4.13 1okqA1 LEU 3069 H -0.03 0.30 -0.83 -0.55 8.37 7.26 1okqA1 LEU 3069 HA -0.09 0.02 0.37 -0.75 4.35 3.88 1okqA1 LEU 3069 HB2 -0.12 0.24 -0.08 -0.04 1.64 1.64 1okqA1 LEU 3069 HB3 -0.25 0.08 -0.19 -0.04 1.64 1.24 1okqA1 LEU 3069 HG -0.09 -0.00 -0.08 -0.04 1.64 1.42 1okqA1 LEU 3069 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.59 1okqA1 LEU 3069 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.78 1okqA1 ASN 3070 H -0.22 0.10 0.10 -0.55 8.53 7.97 1okqA1 ASN 3070 HA -0.33 0.13 0.59 -0.75 4.76 4.39 1okqA1 ASN 3070 HB2 -0.44 0.01 0.10 -0.04 2.88 2.50 1okqA1 ASN 3070 HB3 -1.16 -0.05 -0.11 -0.04 2.79 1.44 1okqA1 ASN 3070 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 1okqA1 ASN 3070 HD22 -0.07 0.09 0.05 -0.04 7.74 7.77 1okqA1 GLN 3071 H -0.49 0.24 -0.14 -0.55 8.47 7.53 1okqA1 GLN 3071 HA -0.44 0.14 0.58 -0.75 4.36 3.89 1okqA1 GLN 3071 HB2 -0.81 0.07 -0.05 -0.04 2.15 1.31 1okqA1 GLN 3071 HB3 -0.52 -0.11 -0.07 -0.04 2.02 1.27 1okqA1 GLN 3071 HG2 -1.11 0.09 -0.64 -0.04 2.40 0.69 1okqA1 GLN 3071 HG3 -2.25 0.01 -0.26 -0.04 2.39 -0.16 1okqA1 GLN 3071 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 1okqA1 GLN 3071 HE22 -0.52 0.04 -0.16 -0.04 7.69 7.01 1okqA1 PHE 3072 H -0.47 0.31 -0.20 -0.55 8.34 7.43 1okqA1 PHE 3072 HA -0.11 0.13 0.22 -0.75 4.62 4.10 1okqA1 PHE 3072 HB2 -0.06 0.04 -0.46 -0.04 3.15 2.63 1okqA1 PHE 3072 HB3 -0.06 -0.06 -0.11 -0.04 3.06 2.79 1okqA1 PHE 3072 HD2 -0.05 0.19 -0.31 -0.04 7.28 7.07 1okqA1 PHE 3072 HE2 -0.03 -0.06 -0.53 -0.04 7.38 6.71 1okqA1 PHE 3072 HZ -0.03 0.18 -0.28 -0.04 7.32 7.15 1okqA1 GLY 3073 H -0.10 0.00 -1.05 -0.55 8.43 6.74 1okqA1 GLY 3073 HA2 -0.03 0.19 0.40 -0.51 4.01 4.06 1okqA1 GLY 3073 HA3 -0.01 -0.07 -0.48 -0.51 4.01 2.94 1okqA1 LEU 3074 H -0.17 0.63 -0.19 -0.55 8.37 8.11 1okqA1 LEU 3074 HA -0.10 0.13 0.77 -0.75 4.35 4.40 1okqA1 LEU 3074 HB2 -0.21 0.07 -0.09 -0.04 1.64 1.37 1okqA1 LEU 3074 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.52 1okqA1 LEU 3074 HG -0.10 -0.13 -0.45 -0.04 1.64 0.91 1okqA1 LEU 3074 HD13 -0.13 0.02 -0.22 -0.04 0.93 0.56 1okqA1 LEU 3074 HD23 0.04 0.09 -0.08 -0.04 0.89 0.91 1okqA1 THR 3075 H -0.08 0.08 0.01 -0.55 8.28 7.74 1okqA1 THR 3075 HA -0.09 0.30 0.92 -0.75 4.39 4.77 1okqA1 THR 3075 HB -0.04 0.02 0.03 -0.04 4.32 4.29 1okqA1 THR 3075 HG23 -0.32 0.01 -0.26 -0.04 1.22 0.61 1okqA1 THR 3076 H 0.04 0.06 -0.03 -0.55 8.28 7.80 1okqA1 THR 3076 HA 0.04 0.29 0.94 -0.75 4.39 4.91 1okqA1 THR 3076 HB 0.04 0.04 -0.15 -0.04 4.32 4.21 1okqA1 THR 3076 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 1okqA1 ASN 3077 H 0.01 0.14 0.08 -0.55 8.53 8.21 1okqA1 ASN 3077 HA -0.07 0.25 0.83 -0.75 4.76 5.00 1okqA1 ASN 3077 HB2 -0.54 0.05 0.05 -0.04 2.88 2.39 1okqA1 ASN 3077 HB3 0.02 0.04 -0.15 -0.04 2.79 2.66 1okqA1 ASN 3077 HD21 -0.06 0.00 -0.06 -0.04 7.03 6.87 1okqA1 ASN 3077 HD22 -0.11 0.01 -0.06 -0.04 7.74 7.54 1okqA1 ILE 3078 H -0.01 -0.06 -0.05 -0.55 8.25 7.57 1okqA1 ILE 3078 HA -0.05 0.06 0.42 -0.75 4.18 3.86 1okqA1 ILE 3078 HB 0.01 -0.12 -0.02 -0.04 1.89 1.72 1okqA1 ILE 3078 HG12 -0.01 0.08 0.03 -0.04 1.49 1.55 1okqA1 ILE 3078 HG13 -0.01 -0.18 0.07 -0.04 1.21 1.05 1okqA1 ILE 3078 HG23 0.00 0.06 -0.12 -0.04 0.93 0.83 1okqA1 ILE 3078 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1okqA1 ARG 3079 H -0.04 0.10 0.24 -0.55 8.46 8.20 1okqA1 ARG 3079 HA -0.01 0.17 0.65 -0.75 4.34 4.41 1okqA1 ARG 3079 HB2 -0.01 0.06 0.00 -0.04 1.90 1.91 1okqA1 ARG 3079 HB3 0.04 0.16 0.12 -0.04 1.80 2.08 1okqA1 ARG 3079 HG2 -0.04 -0.07 0.11 -0.04 1.67 1.64 1okqA1 ARG 3079 HG3 -0.09 0.00 0.13 -0.04 1.67 1.68 1okqA1 ARG 3079 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.94 1okqA1 ARG 3079 HD3 0.11 0.14 -0.11 -0.04 3.22 3.31 1okqA1 PHE 3080 H 0.07 0.76 0.43 -0.55 8.34 9.06 1okqA1 PHE 3080 HA -0.12 0.02 0.48 -0.75 4.62 4.25 1okqA1 PHE 3080 HB2 -0.28 0.35 0.11 -0.04 3.15 3.29 1okqA1 PHE 3080 HB3 -0.46 -0.08 0.17 -0.04 3.06 2.65 1okqA1 PHE 3080 HD2 -0.54 -0.01 -0.21 -0.04 7.28 6.48 1okqA1 PHE 3080 HE2 -0.02 -0.01 -0.38 -0.04 7.38 6.93 1okqA1 PHE 3080 HZ 0.19 0.02 -0.23 -0.04 7.32 7.25 1okqA1 ARG 3081 H -0.59 0.17 0.05 -0.55 8.46 7.54 1okqA1 ARG 3081 HA -0.38 0.24 0.67 -0.75 4.34 4.12 1okqA1 ARG 3081 HB2 -0.19 0.08 -0.18 -0.04 1.90 1.56 1okqA1 ARG 3081 HB3 -0.25 -0.06 0.15 -0.04 1.80 1.60 1okqA1 ARG 3081 HG2 -0.20 -0.01 -0.01 -0.04 1.67 1.40 1okqA1 ARG 3081 HG3 -0.24 -0.12 -0.07 -0.04 1.67 1.19 1okqA1 ARG 3081 HD2 -0.26 0.22 0.07 -0.04 3.22 3.21 1okqA1 ARG 3081 HD3 -0.15 0.36 -0.07 -0.04 3.22 3.32 1okqA1 GLY 3082 H -0.53 0.38 0.29 -0.55 8.43 8.03 1okqA1 GLY 3082 HA2 -0.19 0.04 0.40 -0.51 4.01 3.75 1okqA1 GLY 3082 HA3 -0.52 0.13 0.75 -0.51 4.01 3.85 1okqA1 CYS 3083 H 0.09 0.60 0.36 -0.55 8.50 9.00 1okqA1 CYS 3083 HA 0.38 0.44 1.28 -0.75 4.58 5.93 1okqA1 CYS 3083 HB2 -0.32 -0.03 0.01 -0.04 2.97 2.59 1okqA1 CYS 3083 HB3 0.27 -0.03 -0.10 -0.04 2.97 3.07 1okqA1 ILE 3084 H 0.44 0.60 0.39 -0.55 8.25 9.13 1okqA1 ILE 3084 HA 0.52 0.32 1.09 -0.75 4.18 5.36 1okqA1 ILE 3084 HB 0.24 -0.04 0.05 -0.04 1.89 2.11 1okqA1 ILE 3084 HG12 -0.11 0.04 -0.18 -0.04 1.49 1.20 1okqA1 ILE 3084 HG13 0.29 -0.03 -0.28 -0.04 1.21 1.15 1okqA1 ILE 3084 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.93 1okqA1 ILE 3084 HD13 -0.69 -0.01 -0.08 -0.04 0.88 0.06 1okqA1 ARG 3085 H 0.43 0.56 0.35 -0.55 8.46 9.25 1okqA1 ARG 3085 HA 0.23 0.06 0.77 -0.75 4.34 4.64 1okqA1 ARG 3085 HB2 0.03 0.06 0.06 -0.04 1.90 2.01 1okqA1 ARG 3085 HB3 0.13 0.02 -0.29 -0.04 1.80 1.61 1okqA1 ARG 3085 HG2 -0.08 -0.03 -0.54 -0.04 1.67 0.98 1okqA1 ARG 3085 HG3 -0.23 0.01 -0.14 -0.04 1.67 1.27 1okqA1 ARG 3085 HD2 -0.83 -0.02 -0.14 -0.04 3.22 2.19 1okqA1 ARG 3085 HD3 -0.59 -0.03 -0.11 -0.04 3.22 2.45 1okqA1 SER 3086 H 0.12 0.17 0.14 -0.55 8.46 8.35 1okqA1 SER 3086 HA 0.07 0.07 0.32 -0.75 4.49 4.19 1okqA1 SER 3086 HB2 0.03 0.10 0.09 -0.04 3.95 4.12 1okqA1 SER 3086 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 1okqA1 LEU 3087 H 0.18 0.07 -0.03 -0.55 8.37 8.04 1okqA1 LEU 3087 HA 0.22 0.37 0.83 -0.75 4.35 5.02 1okqA1 LEU 3087 HB2 0.19 -0.01 0.03 -0.04 1.64 1.81 1okqA1 LEU 3087 HB3 0.10 -0.07 0.16 -0.04 1.64 1.78 1okqA1 LEU 3087 HG -0.02 -0.03 -0.30 -0.04 1.64 1.25 1okqA1 LEU 3087 HD13 0.02 0.09 0.00 -0.04 0.93 1.00 1okqA1 LEU 3087 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1okqA1 LYS 3088 H 0.10 0.64 0.41 -0.55 8.42 9.01 1okqA1 LYS 3088 HA 0.01 0.29 1.09 -0.75 4.32 4.96 1okqA1 LYS 3088 HB2 0.03 -0.06 0.09 -0.04 1.87 1.88 1okqA1 LYS 3088 HB3 0.02 -0.03 -0.12 -0.04 1.79 1.62 1okqA1 LYS 3088 HG2 0.02 0.01 -0.31 -0.04 1.46 1.14 1okqA1 LYS 3088 HG3 0.02 0.08 -0.16 -0.04 1.46 1.36 1okqA1 LYS 3088 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 1okqA1 LYS 3088 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.52 1okqA1 LYS 3088 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.83 1okqA1 LYS 3088 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1okqA1 LEU 3089 H 0.01 0.59 0.32 -0.55 8.37 8.74 1okqA1 LEU 3089 HA 0.04 0.27 1.07 -0.75 4.35 4.98 1okqA1 LEU 3089 HB2 -0.01 0.00 0.20 -0.04 1.64 1.79 1okqA1 LEU 3089 HB3 0.11 0.02 -0.01 -0.04 1.64 1.72 1okqA1 LEU 3089 HG -0.17 0.04 -0.02 -0.04 1.64 1.45 1okqA1 LEU 3089 HD13 -0.07 0.05 -0.45 -0.04 0.93 0.42 1okqA1 LEU 3089 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.24 1okqA1 THR 3090 H 0.08 0.83 0.35 -0.55 8.28 8.99 1okqA1 THR 3090 HA 0.07 0.16 0.92 -0.75 4.39 4.78 1okqA1 THR 3090 HB 0.04 -0.03 0.03 -0.04 4.32 4.31 1okqA1 THR 3090 HG23 0.03 0.04 -0.04 -0.04 1.22 1.20 1okqA1 LYS 3091 H 0.04 0.14 -0.07 -0.55 8.42 7.98 1okqA1 LYS 3091 HA 0.05 0.17 0.81 -0.75 4.32 4.59 1okqA1 LYS 3091 HB2 -0.02 -0.16 0.26 -0.04 1.87 1.91 1okqA1 LYS 3091 HB3 0.02 0.11 0.10 -0.04 1.79 1.98 1okqA1 LYS 3091 HG2 0.02 -0.13 -0.17 -0.04 1.46 1.14 1okqA1 LYS 3091 HG3 -0.03 0.16 -0.20 -0.04 1.46 1.35 1okqA1 LYS 3091 HD2 -0.16 0.03 0.03 -0.04 1.69 1.56 1okqA1 LYS 3091 HD3 -0.31 0.04 -0.04 -0.04 1.68 1.33 1okqA1 LYS 3091 HE2 -0.41 -0.07 0.01 -0.04 2.99 2.47 1okqA1 LYS 3091 HE3 -0.21 -0.05 -0.07 -0.04 2.99 2.62 1okqA1 GLY 3092 H -0.00 0.27 0.16 -0.55 8.43 8.31 1okqA1 GLY 3092 HA2 0.01 0.03 0.65 -0.51 4.01 4.19 1okqA1 GLY 3092 HA3 0.00 -0.02 0.43 -0.51 4.01 3.91 1okqA1 THR 3093 H 0.00 0.16 0.13 -0.55 8.28 8.03 1okqA1 THR 3093 HA -0.00 -0.10 0.41 -0.75 4.39 3.95 1okqA1 THR 3093 HB -0.01 0.27 0.27 -0.04 4.32 4.81 1okqA1 THR 3093 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1okqA1 GLY 3094 H -0.00 -0.02 0.16 -0.55 8.43 8.02 1okqA1 GLY 3094 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1okqA1 GLY 3094 HA3 -0.01 0.25 0.79 -0.51 4.01 4.53 1okqA1 LYS 3095 H 0.00 -0.12 0.07 -0.55 8.42 7.82 1okqA1 LYS 3095 HA 0.00 -0.02 0.43 -0.75 4.32 3.98 1okqA1 LYS 3095 HB2 -0.00 -0.11 -0.05 -0.04 1.87 1.67 1okqA1 LYS 3095 HB3 0.00 0.27 -0.04 -0.04 1.79 1.98 1okqA1 LYS 3095 HG2 0.00 0.29 -0.18 -0.04 1.46 1.54 1okqA1 LYS 3095 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.37 1okqA1 LYS 3095 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.57 1okqA1 LYS 3095 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1okqA1 LYS 3095 HE2 -0.01 0.05 0.00 -0.04 2.99 3.00 1okqA1 LYS 3095 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1okqA1 PRO 3096 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1okqA1 PRO 3096 HB2 0.01 0.01 -0.06 -0.04 2.28 2.20 1okqA1 PRO 3096 HB3 0.02 0.01 -0.08 -0.04 2.02 1.93 1okqA1 PRO 3096 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1okqA1 PRO 3096 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 1okqA1 PRO 3096 HD2 0.00 0.11 0.15 -0.04 3.68 3.91 1okqA1 PRO 3096 HD3 0.01 0.02 0.19 -0.04 3.65 3.82 1okqA1 LEU 3097 H 0.04 0.61 0.31 -0.55 8.37 8.78 1okqA1 LEU 3097 HA 0.00 0.18 0.89 -0.75 4.35 4.67 1okqA1 LEU 3097 HB2 0.07 0.10 0.12 -0.04 1.64 1.89 1okqA1 LEU 3097 HB3 0.03 -0.13 0.22 -0.04 1.64 1.71 1okqA1 LEU 3097 HG 0.01 0.07 0.03 -0.04 1.64 1.71 1okqA1 LEU 3097 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1okqA1 LEU 3097 HD23 -0.05 -0.01 -0.30 -0.04 0.89 0.49 1okqA1 GLU 3098 H -0.02 0.24 0.07 -0.55 8.60 8.34 1okqA1 GLU 3098 HA -0.01 0.17 0.81 -0.75 4.29 4.50 1okqA1 GLU 3098 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 1okqA1 GLU 3098 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1okqA1 GLU 3098 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 1okqA1 GLU 3098 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.19 1okqA1 VAL 3099 H -0.07 0.58 0.24 -0.55 8.24 8.44 1okqA1 VAL 3099 HA -0.17 0.01 0.33 -0.75 4.13 3.54 1okqA1 VAL 3099 HB -0.26 -0.03 0.15 -0.04 2.12 1.94 1okqA1 VAL 3099 HG13 -0.81 -0.03 -0.17 -0.04 0.97 -0.08 1okqA1 VAL 3099 HG23 -0.17 0.04 -0.04 -0.04 0.95 0.74 1okqA1 ASN 3100 H -0.16 0.22 0.06 -0.55 8.53 8.10 1okqA1 ASN 3100 HA 0.00 0.19 0.88 -0.75 4.76 5.08 1okqA1 ASN 3100 HB2 -0.03 0.12 0.01 -0.04 2.88 2.93 1okqA1 ASN 3100 HB3 -0.04 0.03 0.20 -0.04 2.79 2.93 1okqA1 ASN 3100 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 1okqA1 ASN 3100 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1okqA1 PHE 3101 H 0.11 0.28 -0.04 -0.55 8.34 8.13 1okqA1 PHE 3101 HA 0.02 0.01 0.28 -0.75 4.62 4.18 1okqA1 PHE 3101 HB2 0.01 0.22 0.09 -0.04 3.15 3.43 1okqA1 PHE 3101 HB3 -0.00 -0.02 0.11 -0.04 3.06 3.11 1okqA1 PHE 3101 HD2 0.07 0.02 0.00 -0.04 7.28 7.33 1okqA1 PHE 3101 HE2 0.13 -0.03 -0.05 -0.04 7.38 7.39 1okqA1 PHE 3101 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 1okqA1 ALA 3102 H 0.10 -0.03 -1.06 -0.55 8.40 6.87 1okqA1 ALA 3102 HA 0.09 0.24 0.64 -0.75 4.34 4.55 1okqA1 ALA 3102 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1okqA1 LYS 3103 H 0.03 0.51 -0.14 -0.55 8.42 8.27 1okqA1 LYS 3103 HA 0.04 0.13 0.74 -0.75 4.32 4.48 1okqA1 LYS 3103 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 1okqA1 LYS 3103 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.87 1okqA1 LYS 3103 HG2 0.01 0.05 0.18 -0.04 1.46 1.66 1okqA1 LYS 3103 HG3 0.02 -0.03 0.13 -0.04 1.46 1.53 1okqA1 LYS 3103 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 1okqA1 LYS 3103 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.69 1okqA1 LYS 3103 HE2 0.00 0.02 0.05 -0.04 2.99 3.03 1okqA1 LYS 3103 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.98 1okqA1 ALA 3104 H 0.05 0.19 -0.14 -0.55 8.40 7.96 1okqA1 ALA 3104 HA -0.02 0.32 0.69 -0.75 4.34 4.58 1okqA1 ALA 3104 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.38 1okqA1 LEU 3105 H 0.01 0.64 0.33 -0.55 8.37 8.82 1okqA1 LEU 3105 HA 0.04 0.06 0.51 -0.75 4.35 4.20 1okqA1 LEU 3105 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 1okqA1 LEU 3105 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 1okqA1 LEU 3105 HG -0.02 0.21 -0.07 -0.04 1.64 1.72 1okqA1 LEU 3105 HD13 -0.01 -0.05 -0.16 -0.04 0.93 0.67 1okqA1 LEU 3105 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1okqA1 GLU 3106 H 0.07 0.21 0.07 -0.55 8.60 8.41 1okqA1 GLU 3106 HA 0.04 0.13 0.51 -0.75 4.29 4.21 1okqA1 GLU 3106 HB2 0.04 0.02 0.02 -0.04 2.09 2.14 1okqA1 GLU 3106 HB3 0.07 0.16 -0.08 -0.04 1.99 2.10 1okqA1 GLU 3106 HG2 0.14 -0.06 -0.07 -0.04 2.34 2.31 1okqA1 GLU 3106 HG3 0.19 -0.06 -0.07 -0.04 2.34 2.36 1okqA1 LEU 3107 H -0.02 0.25 0.18 -0.55 8.37 8.23 1okqA1 LEU 3107 HA -0.01 0.15 1.08 -0.75 4.35 4.81 1okqA1 LEU 3107 HB2 -0.06 0.01 0.12 -0.04 1.64 1.66 1okqA1 LEU 3107 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1okqA1 LEU 3107 HG 0.04 -0.04 -0.17 -0.04 1.64 1.42 1okqA1 LEU 3107 HD13 0.00 0.09 0.06 -0.04 0.93 1.04 1okqA1 LEU 3107 HD23 0.13 0.01 -0.02 -0.04 0.89 0.97 1okqA1 ARG 3108 H -0.16 0.51 0.20 -0.55 8.46 8.46 1okqA1 ARG 3108 HA -0.16 0.09 0.78 -0.75 4.34 4.31 1okqA1 ARG 3108 HB2 -0.62 -0.09 0.17 -0.04 1.90 1.31 1okqA1 ARG 3108 HB3 -0.26 0.03 0.06 -0.04 1.80 1.59 1okqA1 ARG 3108 HG2 -0.17 0.08 0.00 -0.04 1.67 1.54 1okqA1 ARG 3108 HG3 -0.27 -0.09 -0.76 -0.04 1.67 0.51 1okqA1 ARG 3108 HD2 -0.78 -0.03 -0.11 -0.04 3.22 2.25 1okqA1 ARG 3108 HD3 -0.21 0.01 -0.04 -0.04 3.22 2.95 1okqA1 GLY 3109 H -0.11 0.20 0.11 -0.55 8.43 8.08 1okqA1 GLY 3109 HA2 -0.08 0.07 0.29 -0.51 4.01 3.78 1okqA1 GLY 3109 HA3 -0.09 0.01 0.40 -0.51 4.01 3.82 1okqA1 VAL 3110 H -0.13 0.10 -0.15 -0.55 8.24 7.51 1okqA1 VAL 3110 HA -0.34 0.36 1.14 -0.75 4.13 4.53 1okqA1 VAL 3110 HB -0.19 -0.10 -0.07 -0.04 2.12 1.73 1okqA1 VAL 3110 HG13 -0.86 0.02 -0.30 -0.04 0.97 -0.21 1okqA1 VAL 3110 HG23 -0.07 0.03 -0.47 -0.04 0.95 0.41 1okqA1 GLN 3111 H -0.17 0.81 0.27 -0.55 8.47 8.83 1okqA1 GLN 3111 HA -0.03 0.13 0.80 -0.75 4.36 4.51 1okqA1 GLN 3111 HB2 0.33 -0.02 0.13 -0.04 2.15 2.55 1okqA1 GLN 3111 HB3 0.22 0.14 0.35 -0.04 2.02 2.68 1okqA1 GLN 3111 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.38 1okqA1 GLN 3111 HG3 0.12 0.02 0.01 -0.04 2.39 2.49 1okqA1 GLN 3111 HE21 -0.06 -0.02 -0.10 -0.04 6.97 6.75 1okqA1 GLN 3111 HE22 -0.27 0.05 -0.06 -0.04 7.69 7.37 1okqA1 PRO 3112 HA -0.06 -0.01 0.32 -0.51 4.44 4.18 1okqA1 PRO 3112 HB2 0.07 0.05 -0.16 -0.04 2.28 2.20 1okqA1 PRO 3112 HB3 0.05 0.13 -0.00 -0.04 2.02 2.16 1okqA1 PRO 3112 HG2 0.01 -0.07 0.09 -0.04 2.03 2.02 1okqA1 PRO 3112 HG3 -0.00 0.12 0.14 -0.04 2.03 2.25 1okqA1 PRO 3112 HD2 -0.04 0.03 0.31 -0.04 3.68 3.94 1okqA1 PRO 3112 HD3 -0.07 0.30 0.18 -0.04 3.65 4.02 1okqA1 VAL 3113 H 0.04 0.01 -0.12 -0.55 8.24 7.62 1okqA1 VAL 3113 HA 0.09 0.31 1.23 -0.75 4.13 5.00 1okqA1 VAL 3113 HB 0.07 -0.06 0.14 -0.04 2.12 2.22 1okqA1 VAL 3113 HG13 0.08 0.01 -0.20 -0.04 0.97 0.81 1okqA1 VAL 3113 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.76 1okqA1 SER 3114 H 0.09 0.11 -0.02 -0.55 8.46 8.09 1okqA1 SER 3114 HA 0.12 0.20 0.94 -0.75 4.49 5.01 1okqA1 SER 3114 HB2 0.06 -0.02 -0.27 -0.04 3.95 3.68 1okqA1 SER 3114 HB3 0.16 -0.04 -0.04 -0.04 3.93 3.98 1okqA1 CYS 3115 H 0.12 0.63 0.15 -0.55 8.50 8.85 1okqA1 CYS 3115 HA -0.06 0.15 0.79 -0.75 4.58 4.70 1okqA1 CYS 3115 HB2 0.18 -0.10 -0.42 -0.04 2.97 2.58 1okqA1 CYS 3115 HB3 0.19 0.13 -0.20 -0.04 2.97 3.05 1okqA1 PRO 3116 HA -0.45 0.14 0.53 -0.51 4.44 4.16 1okqA1 PRO 3116 HB2 -0.64 0.04 0.00 -0.04 2.28 1.64 1okqA1 PRO 3116 HB3 -0.73 -0.01 0.08 -0.04 2.02 1.32 1okqA1 PRO 3116 HG2 -1.81 0.04 0.04 -0.04 2.03 0.26 1okqA1 PRO 3116 HG3 -3.86 -0.00 -0.02 -0.04 2.03 -1.89 1okqA1 PRO 3116 HD2 -0.99 0.11 0.14 -0.04 3.68 2.89 1okqA1 PRO 3116 HD3 -0.97 0.19 0.13 -0.04 3.65 2.96 1okqA1 THR 3117 H -0.15 0.55 0.14 -0.55 8.28 8.27 1okqA1 THR 3117 HA -0.11 0.30 0.76 -0.75 4.39 4.59 1okqA1 THR 3117 HB -0.02 0.00 -0.06 -0.04 4.32 4.21 1okqA1 THR 3117 HG23 0.02 0.02 -0.35 -0.04 1.22 0.87