============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. TYR 22 0.840 30.400 14.135 52.220 -99.200 -91.000 HIS 41 0.900 65.463 9.572 44.935 -99.200 -91.000 HIS 43 0.900 66.503 4.797 54.089 -99.200 -91.000 PHE 73 1.000 52.924 14.225 61.778 -99.200 -91.000 TYR 83 0.840 61.154 16.172 62.244 -99.200 -91.000 TYR 92 0.840 56.210 7.879 53.078 -99.200 -91.000 TYR 119 0.840 65.494 13.920 47.112 -99.200 -91.000 TYR 125 0.840 67.333 -1.614 54.123 -99.200 -91.000 HIS 140 0.900 62.119 6.786 62.050 -99.200 -91.000 HIS 152 0.900 60.027 -11.277 72.424 -99.200 -91.000 PHE 155 1.000 49.520 -13.028 78.910 -99.200 -91.000 PHE 162 1.000 51.871 -25.493 72.988 -99.200 -91.000 TYR 173 0.840 47.374 -20.116 59.001 -99.200 -91.000 PHE 175 1.000 46.785 -13.448 57.798 -99.200 -91.000 HIS 180 0.900 42.991 2.825 56.195 -99.200 -91.000 HIS 182 0.900 39.700 7.595 53.186 -99.200 -91.000 TYR 192 0.840 47.637 32.948 60.044 -99.200 -91.000 TYR 209 0.840 42.080 15.740 72.476 -99.200 -91.000 TYR 210 0.840 43.891 11.318 69.030 -99.200 -91.000 HIS 212 0.900 42.059 22.619 68.697 -99.200 -91.000 PHE 232 1.000 26.825 15.889 56.541 -99.200 -91.000 PHE 237 1.000 35.308 2.688 55.936 -99.200 -91.000 HIS 245 0.900 51.217 13.243 54.779 -99.200 -91.000 PHE 246 1.000 45.536 14.824 54.496 -99.200 -91.000 PHE 271 1.000 44.879 3.219 46.882 -99.200 -91.000 HIS 274 0.900 48.905 1.709 53.897 -99.200 -91.000 TRP 279 1.040 53.490 -9.406 54.007 -99.200 -91.000 TRP6 279 1.020 55.091 -10.336 55.495 -99.200 -91.000 TYR 308 0.840 58.411 9.014 58.697 -99.200 -91.000 TYR 311 0.840 46.534 4.778 65.892 -99.200 -91.000 TYR 318 0.840 44.223 -3.150 69.618 -99.200 -91.000 HIS 324 0.900 45.209 -13.082 76.450 -99.200 -91.000 TYR 327 0.840 37.736 -19.679 70.416 -99.200 -91.000 HIS 328 0.900 39.798 -21.547 80.406 -99.200 -91.000 HIS 334 0.900 51.666 -11.556 71.043 -99.200 -91.000 TRP 337 1.040 60.439 -9.992 66.795 -99.200 -91.000 TRP6 337 1.020 59.443 -12.131 66.878 -99.200 -91.000 TYR 340 0.840 60.393 2.391 62.578 -99.200 -91.000 HIS 352 0.900 45.221 -0.339 65.514 -99.200 -91.000 PHE 361 1.000 42.873 -19.720 68.513 -99.200 -91.000 TYR 390 0.840 37.583 -16.349 81.184 -99.200 -91.000 TYR 394 0.840 46.476 -8.155 77.155 -99.200 -91.000 TYR 401 0.840 31.554 -15.722 75.734 -99.200 -91.000 TRP 416 1.040 27.691 -26.374 60.788 -99.200 -91.000 TRP6 416 1.020 29.402 -25.191 59.646 -99.200 -91.000 HIS 435 0.900 37.625 -11.321 70.841 -99.200 -91.000 PHE 436 1.000 38.911 -3.934 67.707 -99.200 -91.000 HIS 445 0.900 47.037 12.635 73.364 -99.200 -91.000 TRP 446 1.040 46.959 11.060 83.520 -99.200 -91.000 TRP6 446 1.020 44.809 10.070 83.755 -99.200 -91.000 HIS 451 0.900 38.054 7.299 80.473 -99.200 -91.000 PHE 460 1.000 12.248 31.014 73.207 -99.200 -91.000 TYR 513 0.840 40.675 6.377 69.837 -99.200 -91.000 PHE 519 1.000 30.610 0.597 77.471 -99.200 -91.000 PHE 558 1.000 8.201 16.316 81.925 -99.200 -91.000 PHE 570 1.000 10.246 18.650 76.587 -99.200 -91.000 TYR 590 0.840 31.341 5.407 80.905 -99.200 -91.000 PHE 596 1.000 34.943 -3.157 83.680 -99.200 -91.000 PHE 613 1.000 36.955 -8.064 74.869 -99.200 -91.000 TYR 615 0.840 32.641 -11.815 72.973 -99.200 -91.000 HIS 634 0.900 27.969 -18.537 45.376 -99.200 -91.000 TRP 637 1.040 22.804 -17.678 56.365 -99.200 -91.000 TRP6 637 1.020 24.030 -18.955 54.790 -99.200 -91.000 TRP 660 1.040 31.929 -5.557 50.551 -99.200 -91.000 TRP6 660 1.020 33.136 -3.521 50.499 -99.200 -91.000 TYR 673 0.840 54.041 -0.186 48.844 -99.200 -91.000 HIS 680 0.900 49.150 -0.160 46.590 -99.200 -91.000 TYR 686 0.840 43.541 -2.004 47.841 -99.200 -91.000 PHE 711 1.000 18.684 3.662 77.413 -99.200 -91.000 PHE 724 1.000 34.019 -13.352 53.750 -99.200 -91.000 HIS 729 0.900 42.024 -21.649 55.410 -99.200 -91.000 TYR 733 0.840 40.193 -29.200 53.732 -99.200 -91.000 PHE 743 1.000 43.601 -15.562 54.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb3D1 GLY 9 HA2 -0.08 -0.04 0.18 -0.51 4.01 3.56 1sb3D1 GLY 9 HA3 -0.09 0.01 0.14 -0.51 4.01 3.56 1sb3D1 THR 10 H -0.13 -0.00 0.13 -0.55 8.28 7.73 1sb3D1 THR 10 HA -0.08 0.22 0.93 -0.75 4.39 4.70 1sb3D1 THR 10 HB -0.08 -0.09 0.06 -0.04 4.32 4.18 1sb3D1 THR 10 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.03 1sb3D1 VAL 11 H -0.23 0.01 0.14 -0.55 8.24 7.61 1sb3D1 VAL 11 HA -0.16 0.05 0.53 -0.75 4.13 3.79 1sb3D1 VAL 11 HB -0.52 0.02 0.12 -0.04 2.12 1.70 1sb3D1 VAL 11 HG13 -0.32 -0.00 -0.17 -0.04 0.97 0.44 1sb3D1 VAL 11 HG23 -0.63 0.00 -0.06 -0.04 0.95 0.22 1sb3D1 GLY 12 H -0.09 0.53 0.37 -0.55 8.43 8.69 1sb3D1 GLY 12 HA2 -0.05 0.12 0.35 -0.51 4.01 3.91 1sb3D1 GLY 12 HA3 -0.07 0.10 0.61 -0.51 4.01 4.14 1sb3D1 VAL 13 H -0.07 0.37 -0.39 -0.55 8.24 7.60 1sb3D1 VAL 13 HA -0.04 0.09 0.65 -0.75 4.13 4.08 1sb3D1 VAL 13 HB -0.05 0.13 0.09 -0.04 2.12 2.25 1sb3D1 VAL 13 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 1sb3D1 VAL 13 HG23 -0.06 0.07 -0.22 -0.04 0.95 0.70 1sb3D1 ARG 14 H -0.02 0.20 0.14 -0.55 8.46 8.23 1sb3D1 ARG 14 HA -0.02 -0.29 0.48 -0.75 4.34 3.77 1sb3D1 ARG 14 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 1sb3D1 ARG 14 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1sb3D1 ARG 14 HG2 -0.01 -0.15 -0.01 -0.04 1.67 1.46 1sb3D1 ARG 14 HG3 -0.01 0.10 0.10 -0.04 1.67 1.82 1sb3D1 ARG 14 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 1sb3D1 ARG 14 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1sb3D1 THR 15 H -0.02 -0.04 0.20 -0.55 8.28 7.87 1sb3D1 THR 15 HA -0.02 0.35 1.13 -0.75 4.39 5.09 1sb3D1 THR 15 HB -0.02 -0.17 0.09 -0.04 4.32 4.17 1sb3D1 THR 15 HG23 -0.03 0.06 -0.10 -0.04 1.22 1.11 1sb3D1 PRO 16 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 1sb3D1 PRO 16 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 1sb3D1 PRO 16 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1sb3D1 PRO 16 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 1sb3D1 PRO 16 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1sb3D1 PRO 16 HD2 -0.02 0.11 0.19 -0.04 3.68 3.93 1sb3D1 PRO 16 HD3 -0.01 0.28 0.14 -0.04 3.65 4.01 1sb3D1 LEU 17 H 0.00 0.08 0.17 -0.55 8.37 8.08 1sb3D1 LEU 17 HA -0.00 0.07 0.41 -0.75 4.35 4.07 1sb3D1 LEU 17 HB2 0.02 0.00 0.08 -0.04 1.64 1.71 1sb3D1 LEU 17 HB3 0.01 -0.15 0.04 -0.04 1.64 1.51 1sb3D1 LEU 17 HG 0.01 0.07 0.11 -0.04 1.64 1.78 1sb3D1 LEU 17 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1sb3D1 LEU 17 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1sb3D1 VAL 18 H -0.01 0.07 0.14 -0.55 8.24 7.90 1sb3D1 VAL 18 HA -0.00 0.21 0.25 -0.75 4.13 3.83 1sb3D1 VAL 18 HB -0.01 0.12 0.10 -0.04 2.12 2.29 1sb3D1 VAL 18 HG13 -0.02 0.02 0.05 -0.04 0.97 0.98 1sb3D1 VAL 18 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 1sb3D1 ASP 19 H 0.04 -0.05 -0.53 -0.55 8.40 7.31 1sb3D1 ASP 19 HA 0.08 0.27 0.81 -0.75 4.63 5.04 1sb3D1 ASP 19 HB2 0.36 0.03 0.11 -0.04 2.71 3.18 1sb3D1 ASP 19 HB3 0.07 0.08 -0.04 -0.04 2.70 2.77 1sb3D1 GLY 20 H 0.03 0.64 -0.15 -0.55 8.43 8.41 1sb3D1 GLY 20 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 1sb3D1 GLY 20 HA3 0.02 0.14 0.28 -0.51 4.01 3.93 1sb3D1 VAL 21 H 0.01 0.18 -0.22 -0.55 8.24 7.66 1sb3D1 VAL 21 HA -0.01 0.11 0.36 -0.75 4.13 3.83 1sb3D1 VAL 21 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1sb3D1 VAL 21 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 1sb3D1 VAL 21 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.93 1sb3D1 GLU 22 H -0.01 0.15 -0.27 -0.55 8.60 7.93 1sb3D1 GLU 22 HA -0.08 0.08 0.35 -0.75 4.29 3.89 1sb3D1 GLU 22 HB2 -0.15 0.10 0.03 -0.04 2.09 2.03 1sb3D1 GLU 22 HB3 -0.31 -0.05 -0.09 -0.04 1.99 1.50 1sb3D1 GLU 22 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 1sb3D1 GLU 22 HG3 -0.04 0.05 -0.07 -0.04 2.34 2.24 1sb3D1 LYS 23 H -0.06 0.27 -0.35 -0.55 8.42 7.72 1sb3D1 LYS 23 HA -0.10 0.04 0.50 -0.75 4.32 4.00 1sb3D1 LYS 23 HB2 0.00 0.13 0.13 -0.04 1.87 2.09 1sb3D1 LYS 23 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1sb3D1 LYS 23 HG2 0.04 -0.02 -0.04 -0.04 1.46 1.40 1sb3D1 LYS 23 HG3 0.00 0.11 0.01 -0.04 1.46 1.55 1sb3D1 LYS 23 HD2 0.05 0.01 -0.03 -0.04 1.69 1.69 1sb3D1 LYS 23 HD3 0.09 0.02 -0.04 -0.04 1.68 1.72 1sb3D1 LYS 23 HE2 0.22 -0.03 -0.10 -0.04 2.99 3.04 1sb3D1 LYS 23 HE3 0.19 0.06 -0.32 -0.04 2.99 2.88 1sb3D1 VAL 24 H -0.03 0.45 -0.03 -0.55 8.24 8.08 1sb3D1 VAL 24 HA -0.02 0.13 0.52 -0.75 4.13 4.01 1sb3D1 VAL 24 HB -0.01 0.01 0.12 -0.04 2.12 2.20 1sb3D1 VAL 24 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 1sb3D1 VAL 24 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 1sb3D1 THR 25 H -0.04 0.13 -0.40 -0.55 8.28 7.42 1sb3D1 THR 25 HA -0.02 0.21 0.78 -0.75 4.39 4.61 1sb3D1 THR 25 HB -0.03 0.02 0.07 -0.04 4.32 4.34 1sb3D1 THR 25 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1sb3D1 GLY 26 H -0.04 0.21 -0.24 -0.55 8.43 7.82 1sb3D1 GLY 26 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1sb3D1 GLY 26 HA3 -0.02 0.12 0.52 -0.51 4.01 4.12 1sb3D1 LYS 27 H -0.07 0.05 -0.21 -0.55 8.42 7.63 1sb3D1 LYS 27 HA -0.05 0.17 0.51 -0.75 4.32 4.20 1sb3D1 LYS 27 HB2 -0.08 -0.09 0.06 -0.04 1.87 1.71 1sb3D1 LYS 27 HB3 -0.06 -0.04 -0.02 -0.04 1.79 1.63 1sb3D1 LYS 27 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.40 1sb3D1 LYS 27 HG3 -0.04 0.07 -0.13 -0.04 1.46 1.32 1sb3D1 LYS 27 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1sb3D1 LYS 27 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1sb3D1 LYS 27 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1sb3D1 LYS 27 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.94 1sb3D1 ALA 28 H -0.25 0.36 -0.11 -0.55 8.40 7.85 1sb3D1 ALA 28 HA -0.71 -0.02 0.35 -0.75 4.34 3.20 1sb3D1 ALA 28 HB3 -1.30 -0.04 -0.16 -0.04 1.41 -0.13 1sb3D1 LYS 29 H -0.13 0.10 0.16 -0.55 8.42 8.00 1sb3D1 LYS 29 HA 0.01 0.20 0.77 -0.75 4.32 4.54 1sb3D1 LYS 29 HB2 0.04 -0.09 0.15 -0.04 1.87 1.92 1sb3D1 LYS 29 HB3 0.03 0.04 -0.11 -0.04 1.79 1.72 1sb3D1 LYS 29 HG2 -0.02 0.17 -0.02 -0.04 1.46 1.56 1sb3D1 LYS 29 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1sb3D1 LYS 29 HD2 0.02 0.07 -0.13 -0.04 1.69 1.61 1sb3D1 LYS 29 HD3 0.01 0.05 -0.12 -0.04 1.68 1.58 1sb3D1 LYS 29 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1sb3D1 LYS 29 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1sb3D1 TYR 30 H 0.28 0.20 0.07 -0.55 8.29 8.29 1sb3D1 TYR 30 HA 0.11 0.31 0.69 -0.75 4.56 4.92 1sb3D1 TYR 30 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 1sb3D1 TYR 30 HB3 0.04 -0.05 0.06 -0.04 2.98 2.99 1sb3D1 TYR 30 HD2 0.02 0.03 -0.22 -0.04 7.15 6.93 1sb3D1 TYR 30 HE2 -0.01 0.05 -0.37 -0.04 6.85 6.48 1sb3D1 THR 31 H 0.16 0.23 0.07 -0.55 8.28 8.19 1sb3D1 THR 31 HA 0.06 0.10 0.22 -0.75 4.39 4.02 1sb3D1 THR 31 HB 0.07 -0.04 -0.00 -0.04 4.32 4.31 1sb3D1 THR 31 HG23 0.05 0.04 -0.37 -0.04 1.22 0.90 1sb3D1 ALA 32 H 0.08 0.06 -0.22 -0.55 8.40 7.77 1sb3D1 ALA 32 HA 0.04 0.14 0.35 -0.75 4.34 4.11 1sb3D1 ALA 32 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1sb3D1 ASP 33 H 0.09 0.46 -0.52 -0.55 8.40 7.88 1sb3D1 ASP 33 HA 0.04 0.15 0.66 -0.75 4.63 4.73 1sb3D1 ASP 33 HB2 0.08 -0.02 0.05 -0.04 2.71 2.79 1sb3D1 ASP 33 HB3 0.05 0.05 0.09 -0.04 2.70 2.85 1sb3D1 ILE 34 H 0.05 0.31 -0.24 -0.55 8.25 7.82 1sb3D1 ILE 34 HA 0.03 -0.03 0.37 -0.75 4.18 3.79 1sb3D1 ILE 34 HB 0.03 0.08 0.07 -0.04 1.89 2.03 1sb3D1 ILE 34 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 1sb3D1 ILE 34 HG13 0.05 0.09 -0.14 -0.04 1.21 1.17 1sb3D1 ILE 34 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 1sb3D1 ILE 34 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1sb3D1 ALA 35 H 0.02 0.06 0.18 -0.55 8.40 8.11 1sb3D1 ALA 35 HA 0.01 0.08 0.39 -0.75 4.34 4.07 1sb3D1 ALA 35 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1sb3D1 ALA 36 H 0.01 0.18 -0.06 -0.55 8.40 7.99 1sb3D1 ALA 36 HA 0.01 0.09 0.48 -0.75 4.34 4.17 1sb3D1 ALA 36 HB3 0.02 0.04 -0.06 -0.04 1.41 1.36 1sb3D1 PRO 37 HA 0.01 0.10 0.46 -0.51 4.44 4.50 1sb3D1 PRO 37 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 1sb3D1 PRO 37 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1sb3D1 PRO 37 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1sb3D1 PRO 37 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1sb3D1 PRO 37 HD2 0.01 0.11 0.10 -0.04 3.68 3.86 1sb3D1 PRO 37 HD3 0.01 0.14 -0.07 -0.04 3.65 3.69 1sb3D1 ASP 38 H 0.01 0.05 -0.26 -0.55 8.40 7.65 1sb3D1 ASP 38 HA 0.01 0.16 0.58 -0.75 4.63 4.63 1sb3D1 ASP 38 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 1sb3D1 ASP 38 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1sb3D1 ALA 39 H 0.01 0.37 -0.41 -0.55 8.40 7.83 1sb3D1 ALA 39 HA 0.02 0.07 0.34 -0.75 4.34 4.02 1sb3D1 ALA 39 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 1sb3D1 LEU 40 H 0.02 0.70 0.46 -0.55 8.37 9.01 1sb3D1 LEU 40 HA 0.02 0.17 0.71 -0.75 4.35 4.49 1sb3D1 LEU 40 HB2 0.02 -0.07 0.07 -0.04 1.64 1.62 1sb3D1 LEU 40 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1sb3D1 LEU 40 HG 0.02 0.14 0.09 -0.04 1.64 1.85 1sb3D1 LEU 40 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1sb3D1 LEU 40 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1sb3D1 VAL 41 H 0.02 0.77 0.30 -0.55 8.24 8.77 1sb3D1 VAL 41 HA 0.02 0.18 0.83 -0.75 4.13 4.41 1sb3D1 VAL 41 HB 0.02 -0.01 -0.06 -0.04 2.12 2.03 1sb3D1 VAL 41 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1sb3D1 VAL 41 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 1sb3D1 GLY 42 H 0.03 0.60 0.35 -0.55 8.43 8.86 1sb3D1 GLY 42 HA2 0.03 0.36 1.06 -0.51 4.01 4.95 1sb3D1 GLY 42 HA3 0.04 -0.05 0.27 -0.51 4.01 3.75 1sb3D1 ARG 43 H 0.04 0.60 0.37 -0.55 8.46 8.92 1sb3D1 ARG 43 HA 0.04 0.14 0.75 -0.75 4.34 4.51 1sb3D1 ARG 43 HB2 0.03 -0.01 -0.07 -0.04 1.90 1.81 1sb3D1 ARG 43 HB3 0.03 0.04 -0.08 -0.04 1.80 1.75 1sb3D1 ARG 43 HG2 0.02 0.02 -0.45 -0.04 1.67 1.22 1sb3D1 ARG 43 HG3 0.02 -0.06 -0.20 -0.04 1.67 1.39 1sb3D1 ARG 43 HD2 0.02 0.17 0.22 -0.04 3.22 3.59 1sb3D1 ARG 43 HD3 0.02 -0.07 0.01 -0.04 3.22 3.13 1sb3D1 ILE 44 H 0.06 0.17 0.16 -0.55 8.25 8.09 1sb3D1 ILE 44 HA 0.06 0.22 1.08 -0.75 4.18 4.79 1sb3D1 ILE 44 HB 0.11 -0.06 0.08 -0.04 1.89 1.98 1sb3D1 ILE 44 HG12 0.12 0.08 -0.11 -0.04 1.49 1.54 1sb3D1 ILE 44 HG13 0.11 -0.10 -0.24 -0.04 1.21 0.94 1sb3D1 ILE 44 HG23 0.09 0.04 -0.15 -0.04 0.93 0.87 1sb3D1 ILE 44 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.01 1sb3D1 LEU 45 H 0.04 0.61 0.17 -0.55 8.37 8.65 1sb3D1 LEU 45 HA 0.03 0.10 0.65 -0.75 4.35 4.38 1sb3D1 LEU 45 HB2 0.03 0.04 -0.01 -0.04 1.64 1.66 1sb3D1 LEU 45 HB3 0.03 -0.17 0.15 -0.04 1.64 1.60 1sb3D1 LEU 45 HG 0.05 0.00 -0.31 -0.04 1.64 1.34 1sb3D1 LEU 45 HD13 0.03 0.03 -0.00 -0.04 0.93 0.94 1sb3D1 LEU 45 HD23 0.03 0.00 -0.11 -0.04 0.89 0.76 1sb3D1 ARG 46 H 0.03 0.19 0.11 -0.55 8.46 8.23 1sb3D1 ARG 46 HA 0.00 0.17 0.73 -0.75 4.34 4.49 1sb3D1 ARG 46 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.84 1sb3D1 ARG 46 HB3 -0.01 -0.03 -0.14 -0.04 1.80 1.58 1sb3D1 ARG 46 HG2 0.04 0.08 -0.22 -0.04 1.67 1.53 1sb3D1 ARG 46 HG3 0.06 0.01 -0.28 -0.04 1.67 1.41 1sb3D1 ARG 46 HD2 0.08 -0.08 -0.01 -0.04 3.22 3.17 1sb3D1 ARG 46 HD3 0.09 0.10 0.04 -0.04 3.22 3.42 1sb3D1 SER 47 H -0.06 0.70 0.04 -0.55 8.46 8.60 1sb3D1 SER 47 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1sb3D1 SER 47 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 1sb3D1 SER 47 HB3 -0.15 -0.10 0.28 -0.04 3.93 3.92 1sb3D1 PRO 48 HA -0.17 0.11 0.57 -0.51 4.44 4.44 1sb3D1 PRO 48 HB2 -0.38 0.01 0.07 -0.04 2.28 1.94 1sb3D1 PRO 48 HB3 -0.17 0.04 0.10 -0.04 2.02 1.96 1sb3D1 PRO 48 HG2 -1.00 -0.00 -0.02 -0.04 2.03 0.97 1sb3D1 PRO 48 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 1sb3D1 PRO 48 HD2 -0.23 0.04 0.18 -0.04 3.68 3.62 1sb3D1 PRO 48 HD3 -0.03 0.30 0.19 -0.04 3.65 4.06 1sb3D1 HIS 49 H -0.36 0.07 -0.27 -0.55 8.41 7.30 1sb3D1 HIS 49 HA -0.11 0.24 0.91 -0.75 4.63 4.92 1sb3D1 HIS 49 HB2 -0.31 -0.02 -0.22 -0.04 3.26 2.67 1sb3D1 HIS 49 HB3 -0.15 0.02 -0.10 -0.04 3.20 2.93 1sb3D1 HIS 49 HD2 -1.48 -0.01 -0.11 -0.04 6.97 5.32 1sb3D1 HIS 49 HE1 -0.07 0.02 -0.05 -0.04 7.75 7.61 1sb3D1 ALA 50 H 0.04 0.20 0.07 -0.55 8.40 8.16 1sb3D1 ALA 50 HA 0.03 -0.08 0.23 -0.75 4.34 3.76 1sb3D1 ALA 50 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1sb3D1 HIS 51 H 0.07 0.11 -0.24 -0.55 8.41 7.80 1sb3D1 HIS 51 HA -0.04 0.30 0.57 -0.75 4.63 4.70 1sb3D1 HIS 51 HB2 -0.10 -0.07 -0.44 -0.04 3.26 2.61 1sb3D1 HIS 51 HB3 -0.12 0.04 -0.30 -0.04 3.20 2.78 1sb3D1 HIS 51 HD2 -0.05 0.20 0.23 -0.04 6.97 7.31 1sb3D1 HIS 51 HE1 0.04 0.05 -0.28 -0.04 7.75 7.52 1sb3D1 ALA 52 H 0.14 0.61 0.22 -0.55 8.40 8.82 1sb3D1 ALA 52 HA -0.14 0.15 0.54 -0.75 4.34 4.14 1sb3D1 ALA 52 HB3 -0.11 -0.00 -0.19 -0.04 1.41 1.06 1sb3D1 ARG 53 H -0.03 0.53 0.31 -0.55 8.46 8.72 1sb3D1 ARG 53 HA 0.02 0.26 0.96 -0.75 4.34 4.82 1sb3D1 ARG 53 HB2 -0.02 -0.12 0.13 -0.04 1.90 1.84 1sb3D1 ARG 53 HB3 -0.01 0.12 0.05 -0.04 1.80 1.92 1sb3D1 ARG 53 HG2 -0.04 0.05 0.00 -0.04 1.67 1.64 1sb3D1 ARG 53 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 1sb3D1 ARG 53 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.11 1sb3D1 ARG 53 HD3 -0.02 0.03 0.01 -0.04 3.22 3.19 1sb3D1 ILE 54 H 0.03 0.81 0.19 -0.55 8.25 8.73 1sb3D1 ILE 54 HA -0.03 0.11 0.77 -0.75 4.18 4.27 1sb3D1 ILE 54 HB -0.01 -0.06 -0.03 -0.04 1.89 1.74 1sb3D1 ILE 54 HG12 0.04 0.00 -0.20 -0.04 1.49 1.30 1sb3D1 ILE 54 HG13 0.13 -0.04 -0.37 -0.04 1.21 0.90 1sb3D1 ILE 54 HG23 -0.12 0.00 -0.25 -0.04 0.93 0.53 1sb3D1 ILE 54 HD13 0.04 -0.01 -0.30 -0.04 0.88 0.57 1sb3D1 LEU 55 H -0.08 0.79 0.37 -0.55 8.37 8.90 1sb3D1 LEU 55 HA -0.04 0.13 0.72 -0.75 4.35 4.41 1sb3D1 LEU 55 HB2 -0.05 -0.02 0.00 -0.04 1.64 1.53 1sb3D1 LEU 55 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1sb3D1 LEU 55 HG -0.02 -0.01 -0.24 -0.04 1.64 1.33 1sb3D1 LEU 55 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1sb3D1 LEU 55 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1sb3D1 ALA 56 H -0.11 0.35 0.31 -0.55 8.40 8.40 1sb3D1 ALA 56 HA -0.06 0.18 0.64 -0.75 4.34 4.34 1sb3D1 ALA 56 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1sb3D1 ILE 57 H -0.06 0.31 0.15 -0.55 8.25 8.10 1sb3D1 ILE 57 HA -0.09 0.27 0.87 -0.75 4.18 4.48 1sb3D1 ILE 57 HB -0.09 0.05 -0.16 -0.04 1.89 1.64 1sb3D1 ILE 57 HG12 -0.04 -0.08 -0.25 -0.04 1.49 1.08 1sb3D1 ILE 57 HG13 -0.06 0.10 -0.08 -0.04 1.21 1.13 1sb3D1 ILE 57 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.83 1sb3D1 ILE 57 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 1sb3D1 ASP 58 H -0.05 0.90 0.31 -0.55 8.40 9.02 1sb3D1 ASP 58 HA -0.02 0.14 1.05 -0.75 4.63 5.04 1sb3D1 ASP 58 HB2 -0.03 0.05 -0.02 -0.04 2.71 2.67 1sb3D1 ASP 58 HB3 -0.02 0.04 0.22 -0.04 2.70 2.90 1sb3D1 THR 59 H -0.02 0.22 0.12 -0.55 8.28 8.06 1sb3D1 THR 59 HA -0.01 0.22 0.84 -0.75 4.39 4.68 1sb3D1 THR 59 HB -0.01 0.01 0.05 -0.04 4.32 4.34 1sb3D1 THR 59 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.98 1sb3D1 SER 60 H -0.01 0.09 -0.03 -0.55 8.46 7.97 1sb3D1 SER 60 HA -0.00 0.12 0.29 -0.75 4.49 4.14 1sb3D1 SER 60 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1sb3D1 SER 60 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1sb3D1 ALA 61 H -0.00 0.14 -0.20 -0.55 8.40 7.79 1sb3D1 ALA 61 HA -0.00 0.09 0.41 -0.75 4.34 4.09 1sb3D1 ALA 61 HB3 -0.00 0.07 0.05 -0.04 1.41 1.49 1sb3D1 ALA 62 H -0.00 0.11 -0.35 -0.55 8.40 7.62 1sb3D1 ALA 62 HA 0.00 0.06 0.45 -0.75 4.34 4.10 1sb3D1 ALA 62 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1sb3D1 GLU 63 H -0.00 0.47 -0.12 -0.55 8.60 8.40 1sb3D1 GLU 63 HA 0.00 0.06 0.29 -0.75 4.29 3.89 1sb3D1 GLU 63 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 1sb3D1 GLU 63 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1sb3D1 GLU 63 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.22 1sb3D1 GLU 63 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.30 1sb3D1 ALA 64 H 0.00 0.22 -0.53 -0.55 8.40 7.55 1sb3D1 ALA 64 HA 0.00 0.11 0.55 -0.75 4.34 4.25 1sb3D1 ALA 64 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1sb3D1 LEU 65 H 0.00 0.29 -0.41 -0.55 8.37 7.71 1sb3D1 LEU 65 HA 0.00 -0.06 0.43 -0.75 4.35 3.97 1sb3D1 LEU 65 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 1sb3D1 LEU 65 HB3 0.01 0.13 0.10 -0.04 1.64 1.84 1sb3D1 LEU 65 HG 0.01 0.13 -0.24 -0.04 1.64 1.50 1sb3D1 LEU 65 HD13 0.00 -0.05 0.04 -0.04 0.93 0.88 1sb3D1 LEU 65 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 1sb3D1 GLU 66 H 0.00 0.06 0.20 -0.55 8.60 8.32 1sb3D1 GLU 66 HA 0.01 0.11 0.46 -0.75 4.29 4.11 1sb3D1 GLU 66 HB2 0.00 0.03 0.19 -0.04 2.09 2.27 1sb3D1 GLU 66 HB3 0.01 -0.05 0.12 -0.04 1.99 2.01 1sb3D1 GLU 66 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1sb3D1 GLU 66 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 1sb3D1 GLY 67 H 0.01 0.23 0.19 -0.55 8.43 8.31 1sb3D1 GLY 67 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1sb3D1 GLY 67 HA3 0.01 0.10 0.82 -0.51 4.01 4.42 1sb3D1 VAL 68 H 0.01 0.57 -0.12 -0.55 8.24 8.14 1sb3D1 VAL 68 HA 0.01 -0.01 0.88 -0.75 4.13 4.25 1sb3D1 VAL 68 HB 0.01 0.25 0.12 -0.04 2.12 2.45 1sb3D1 VAL 68 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1sb3D1 VAL 68 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1sb3D1 ILE 69 H 0.01 0.53 0.43 -0.55 8.25 8.68 1sb3D1 ILE 69 HA 0.01 0.16 0.78 -0.75 4.18 4.37 1sb3D1 ILE 69 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1sb3D1 ILE 69 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.36 1sb3D1 ILE 69 HG13 0.02 0.01 -0.08 -0.04 1.21 1.12 1sb3D1 ILE 69 HG23 0.02 0.01 0.01 -0.04 0.93 0.92 1sb3D1 ILE 69 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 1sb3D1 ALA 70 H 0.01 0.31 0.28 -0.55 8.40 8.45 1sb3D1 ALA 70 HA 0.00 0.18 0.53 -0.75 4.34 4.29 1sb3D1 ALA 70 HB3 -0.00 0.03 -0.18 -0.04 1.41 1.22 1sb3D1 VAL 71 H -0.00 0.33 0.14 -0.55 8.24 8.16 1sb3D1 VAL 71 HA 0.01 0.27 0.95 -0.75 4.13 4.60 1sb3D1 VAL 71 HB -0.00 -0.03 0.02 -0.04 2.12 2.06 1sb3D1 VAL 71 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1sb3D1 VAL 71 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 1sb3D1 CYS 72 H 0.01 0.61 0.34 -0.55 8.50 8.91 1sb3D1 CYS 72 HA -0.00 0.19 0.97 -0.75 4.58 4.99 1sb3D1 CYS 72 HB2 0.01 -0.06 -0.10 -0.04 2.97 2.77 1sb3D1 CYS 72 HB3 0.00 0.07 -0.05 -0.04 2.97 2.95 1sb3D1 THR 73 H -0.00 0.22 0.18 -0.55 8.28 8.14 1sb3D1 THR 73 HA 0.00 0.27 0.85 -0.75 4.39 4.77 1sb3D1 THR 73 HB -0.02 0.06 0.17 -0.04 4.32 4.50 1sb3D1 THR 73 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1sb3D1 GLY 74 H -0.01 0.35 0.10 -0.55 8.43 8.31 1sb3D1 GLY 74 HA2 0.00 0.07 0.22 -0.51 4.01 3.79 1sb3D1 GLY 74 HA3 -0.04 0.38 0.11 -0.51 4.01 3.95 1sb3D1 ALA 75 H -0.03 0.00 -0.40 -0.55 8.40 7.42 1sb3D1 ALA 75 HA -0.05 0.10 0.36 -0.75 4.34 3.99 1sb3D1 ALA 75 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1sb3D1 GLU 76 H -0.01 0.37 -0.35 -0.55 8.60 8.06 1sb3D1 GLU 76 HA -0.01 0.17 0.70 -0.75 4.29 4.39 1sb3D1 GLU 76 HB2 -0.00 0.04 0.04 -0.04 2.09 2.12 1sb3D1 GLU 76 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1sb3D1 GLU 76 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1sb3D1 GLU 76 HG3 -0.01 -0.15 -0.09 -0.04 2.34 2.06 1sb3D1 THR 77 H 0.00 0.43 -0.40 -0.55 8.28 7.76 1sb3D1 THR 77 HA 0.06 0.28 0.87 -0.75 4.39 4.85 1sb3D1 THR 77 HB 0.13 0.02 0.11 -0.04 4.32 4.55 1sb3D1 THR 77 HG23 0.05 -0.01 -0.29 -0.04 1.22 0.93 1sb3D1 PRO 78 HA 0.00 0.09 0.48 -0.51 4.44 4.50 1sb3D1 PRO 78 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 1sb3D1 PRO 78 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1sb3D1 PRO 78 HG2 0.05 0.04 -0.08 -0.04 2.03 2.00 1sb3D1 PRO 78 HG3 0.02 0.01 -0.01 -0.04 2.03 2.00 1sb3D1 PRO 78 HD2 0.04 0.24 0.01 -0.04 3.68 3.93 1sb3D1 PRO 78 HD3 0.02 0.10 -0.41 -0.04 3.65 3.32 1sb3D1 VAL 79 H 0.15 0.16 -0.36 -0.55 8.24 7.64 1sb3D1 VAL 79 HA 0.16 0.20 0.99 -0.75 4.13 4.72 1sb3D1 VAL 79 HB 0.09 0.00 0.10 -0.04 2.12 2.27 1sb3D1 VAL 79 HG13 0.05 0.03 -0.15 -0.04 0.97 0.86 1sb3D1 VAL 79 HG23 0.06 -0.00 -0.09 -0.04 0.95 0.88 1sb3D1 PRO 80 HA -0.35 0.17 0.53 -0.51 4.44 4.28 1sb3D1 PRO 80 HB2 -0.46 -0.10 -0.34 -0.04 2.28 1.34 1sb3D1 PRO 80 HB3 -1.25 -0.00 -0.18 -0.04 2.02 0.55 1sb3D1 PRO 80 HG2 -0.11 -0.03 -0.05 -0.04 2.03 1.80 1sb3D1 PRO 80 HG3 -0.13 0.03 0.03 -0.04 2.03 1.91 1sb3D1 PRO 80 HD2 0.04 0.05 0.22 -0.04 3.68 3.95 1sb3D1 PRO 80 HD3 0.17 0.22 0.11 -0.04 3.65 4.12 1sb3D1 PHE 81 H -0.58 0.64 0.28 -0.55 8.34 8.13 1sb3D1 PHE 81 HA -0.09 0.18 0.69 -0.75 4.62 4.65 1sb3D1 PHE 81 HB2 -0.08 -0.10 0.01 -0.04 3.15 2.94 1sb3D1 PHE 81 HB3 -0.07 0.15 -0.20 -0.04 3.06 2.90 1sb3D1 PHE 81 HD2 -0.07 0.03 -0.23 -0.04 7.28 6.97 1sb3D1 PHE 81 HE2 -0.02 -0.00 -0.32 -0.04 7.38 6.99 1sb3D1 PHE 81 HZ 0.03 -0.07 -0.13 -0.04 7.32 7.10 1sb3D1 GLY 82 H 0.05 0.45 0.14 -0.55 8.43 8.53 1sb3D1 GLY 82 HA2 -0.08 0.01 0.60 -0.51 4.01 4.02 1sb3D1 GLY 82 HA3 -0.11 0.21 0.40 -0.51 4.01 3.99 1sb3D1 VAL 83 H -0.15 0.09 0.13 -0.55 8.24 7.77 1sb3D1 VAL 83 HA -0.26 0.08 0.44 -0.75 4.13 3.64 1sb3D1 VAL 83 HB -0.30 -0.04 0.12 -0.04 2.12 1.87 1sb3D1 VAL 83 HG13 -0.85 -0.01 -0.15 -0.04 0.97 -0.08 1sb3D1 VAL 83 HG23 -0.53 0.01 0.10 -0.04 0.95 0.49 1sb3D1 LEU 84 H -0.20 0.11 -0.23 -0.55 8.37 7.50 1sb3D1 LEU 84 HA -0.24 0.22 0.75 -0.75 4.35 4.32 1sb3D1 LEU 84 HB2 -0.12 0.06 0.08 -0.04 1.64 1.63 1sb3D1 LEU 84 HB3 -0.10 -0.07 -0.05 -0.04 1.64 1.37 1sb3D1 LEU 84 HG -0.08 0.05 -0.00 -0.04 1.64 1.57 1sb3D1 LEU 84 HD13 -0.22 -0.00 -0.17 -0.04 0.93 0.49 1sb3D1 LEU 84 HD23 -0.03 0.07 0.03 -0.04 0.89 0.91 1sb3D1 PRO 85 HA -0.06 0.12 0.32 -0.51 4.44 4.31 1sb3D1 PRO 85 HB2 -0.05 0.02 0.05 -0.04 2.28 2.25 1sb3D1 PRO 85 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 1sb3D1 PRO 85 HG2 -0.21 0.12 0.09 -0.04 2.03 1.99 1sb3D1 PRO 85 HG3 -0.17 0.03 0.02 -0.04 2.03 1.87 1sb3D1 PRO 85 HD2 -0.20 0.10 0.22 -0.04 3.68 3.76 1sb3D1 PRO 85 HD3 -0.38 0.23 0.24 -0.04 3.65 3.69 1sb3D1 ILE 86 H -0.07 0.05 -0.32 -0.55 8.25 7.36 1sb3D1 ILE 86 HA -0.02 0.19 0.54 -0.75 4.18 4.12 1sb3D1 ILE 86 HB -0.02 0.04 0.10 -0.04 1.89 1.97 1sb3D1 ILE 86 HG12 -0.06 -0.12 -0.07 -0.04 1.49 1.20 1sb3D1 ILE 86 HG13 -0.04 0.04 -0.30 -0.04 1.21 0.87 1sb3D1 ILE 86 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.85 1sb3D1 ILE 86 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 1sb3D1 ALA 87 H -0.07 0.43 -0.52 -0.55 8.40 7.70 1sb3D1 ALA 87 HA -0.04 0.25 0.75 -0.75 4.34 4.55 1sb3D1 ALA 87 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.30 1sb3D1 GLU 88 H -0.06 0.32 -0.19 -0.55 8.60 8.12 1sb3D1 GLU 88 HA -0.14 -0.00 0.46 -0.75 4.29 3.86 1sb3D1 GLU 88 HB2 -0.08 0.09 0.01 -0.04 2.09 2.08 1sb3D1 GLU 88 HB3 -0.10 -0.07 -0.38 -0.04 1.99 1.40 1sb3D1 GLU 88 HG2 -0.07 0.01 -0.28 -0.04 2.34 1.96 1sb3D1 GLU 88 HG3 -0.05 0.16 -0.08 -0.04 2.34 2.34 1sb3D1 ASN 89 H -0.16 0.09 0.07 -0.55 8.53 7.99 1sb3D1 ASN 89 HA -0.18 0.31 0.91 -0.75 4.76 5.05 1sb3D1 ASN 89 HB2 0.09 0.05 0.17 -0.04 2.88 3.15 1sb3D1 ASN 89 HB3 -0.05 0.03 -0.19 -0.04 2.79 2.53 1sb3D1 ASN 89 HD21 -0.51 -0.07 0.01 -0.04 7.03 6.43 1sb3D1 ASN 89 HD22 -0.42 0.05 -0.03 -0.04 7.74 7.30 1sb3D1 GLU 90 H -0.51 0.37 0.19 -0.55 8.60 8.09 1sb3D1 GLU 90 HA -0.57 0.18 0.89 -0.75 4.29 4.04 1sb3D1 GLU 90 HB2 -0.58 -0.16 0.11 -0.04 2.09 1.42 1sb3D1 GLU 90 HB3 -1.48 0.06 0.16 -0.04 1.99 0.69 1sb3D1 GLU 90 HG2 -0.57 0.14 -0.15 -0.04 2.34 1.72 1sb3D1 GLU 90 HG3 -1.49 0.03 0.06 -0.04 2.34 0.90 1sb3D1 TYR 91 H -0.10 0.16 0.11 -0.55 8.29 7.90 1sb3D1 TYR 91 HA 0.01 0.24 0.77 -0.75 4.56 4.83 1sb3D1 TYR 91 HB2 0.01 -0.14 -0.02 -0.04 3.06 2.86 1sb3D1 TYR 91 HB3 0.04 0.23 -0.05 -0.04 2.98 3.16 1sb3D1 TYR 91 HD2 0.05 0.09 -0.12 -0.04 7.15 7.14 1sb3D1 TYR 91 HE2 0.04 0.08 -0.20 -0.04 6.85 6.73 1sb3D1 PRO 92 HA 0.35 -0.09 0.29 -0.51 4.44 4.48 1sb3D1 PRO 92 HB2 0.12 0.05 -0.07 -0.04 2.28 2.34 1sb3D1 PRO 92 HB3 0.08 -0.10 -0.07 -0.04 2.02 1.89 1sb3D1 PRO 92 HG2 0.14 0.13 0.01 -0.04 2.03 2.27 1sb3D1 PRO 92 HG3 0.22 -0.07 -0.02 -0.04 2.03 2.12 1sb3D1 PRO 92 HD2 0.28 0.23 0.16 -0.04 3.68 4.31 1sb3D1 PRO 92 HD3 0.33 0.26 0.24 -0.04 3.65 4.44 1sb3D1 LEU 93 H 0.15 0.32 -0.23 -0.55 8.37 8.06 1sb3D1 LEU 93 HA 0.07 0.12 0.47 -0.75 4.35 4.25 1sb3D1 LEU 93 HB2 0.05 -0.00 -0.35 -0.04 1.64 1.30 1sb3D1 LEU 93 HB3 0.04 0.06 -0.36 -0.04 1.64 1.33 1sb3D1 LEU 93 HG 0.07 -0.06 -0.59 -0.04 1.64 1.02 1sb3D1 LEU 93 HD13 0.03 0.02 -0.49 -0.04 0.93 0.46 1sb3D1 LEU 93 HD23 0.06 0.01 -0.36 -0.04 0.89 0.56 1sb3D1 ALA 94 H 0.05 0.64 0.18 -0.55 8.40 8.73 1sb3D1 ALA 94 HA 0.11 -0.00 0.32 -0.75 4.34 4.02 1sb3D1 ALA 94 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 1sb3D1 ARG 95 H 0.02 0.26 0.22 -0.55 8.46 8.40 1sb3D1 ARG 95 HA -0.10 0.08 0.81 -0.75 4.34 4.38 1sb3D1 ARG 95 HB2 -0.64 -0.00 0.14 -0.04 1.90 1.36 1sb3D1 ARG 95 HB3 -0.27 -0.01 0.00 -0.04 1.80 1.48 1sb3D1 ARG 95 HG2 -0.21 -0.09 -0.19 -0.04 1.67 1.15 1sb3D1 ARG 95 HG3 -0.27 0.09 -0.28 -0.04 1.67 1.17 1sb3D1 ARG 95 HD2 -0.34 0.29 -0.14 -0.04 3.22 2.98 1sb3D1 ARG 95 HD3 -1.57 -0.06 -0.03 -0.04 3.22 1.52 1sb3D1 ASP 96 H -0.04 0.16 0.05 -0.55 8.40 8.03 1sb3D1 ASP 96 HA -0.02 0.08 0.47 -0.75 4.63 4.40 1sb3D1 ASP 96 HB2 0.01 0.21 0.31 -0.04 2.71 3.19 1sb3D1 ASP 96 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 1sb3D1 LYS 97 H 0.05 0.56 -0.10 -0.55 8.42 8.37 1sb3D1 LYS 97 HA 0.07 0.01 0.72 -0.75 4.32 4.37 1sb3D1 LYS 97 HB2 0.07 0.16 0.13 -0.04 1.87 2.19 1sb3D1 LYS 97 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 1sb3D1 LYS 97 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.35 1sb3D1 LYS 97 HG3 0.03 0.02 -0.08 -0.04 1.46 1.38 1sb3D1 LYS 97 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 1sb3D1 LYS 97 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1sb3D1 LYS 97 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 1sb3D1 LYS 97 HE3 0.16 -0.05 -0.06 -0.04 2.99 3.00 1sb3D1 VAL 98 H 0.11 0.61 0.29 -0.55 8.24 8.70 1sb3D1 VAL 98 HA 0.11 0.11 0.80 -0.75 4.13 4.40 1sb3D1 VAL 98 HB -0.01 0.02 0.03 -0.04 2.12 2.12 1sb3D1 VAL 98 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 1sb3D1 VAL 98 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1sb3D1 ARG 99 H 0.09 0.06 0.16 -0.55 8.46 8.22 1sb3D1 ARG 99 HA -0.06 0.23 1.11 -0.75 4.34 4.87 1sb3D1 ARG 99 HB2 -0.22 -0.05 0.05 -0.04 1.90 1.64 1sb3D1 ARG 99 HB3 -0.30 0.01 0.19 -0.04 1.80 1.66 1sb3D1 ARG 99 HG2 -0.18 0.08 -0.15 -0.04 1.67 1.38 1sb3D1 ARG 99 HG3 -0.06 -0.09 -0.44 -0.04 1.67 1.04 1sb3D1 ARG 99 HD2 -0.88 -0.04 0.01 -0.04 3.22 2.26 1sb3D1 ARG 99 HD3 -0.76 -0.02 0.01 -0.04 3.22 2.42 1sb3D1 TYR 100 H -0.06 0.11 0.11 -0.55 8.29 7.90 1sb3D1 TYR 100 HA -0.03 0.22 0.40 -0.75 4.56 4.39 1sb3D1 TYR 100 HB2 0.00 -0.02 -0.22 -0.04 3.06 2.78 1sb3D1 TYR 100 HB3 -0.00 0.15 -0.32 -0.04 2.98 2.77 1sb3D1 TYR 100 HD2 0.16 0.13 -0.35 -0.04 7.15 7.04 1sb3D1 TYR 100 HE2 0.23 0.03 -0.15 -0.04 6.85 6.93 1sb3D1 ARG 101 H 0.13 0.22 0.06 -0.55 8.46 8.32 1sb3D1 ARG 101 HA -0.07 0.19 0.21 -0.75 4.34 3.92 1sb3D1 ARG 101 HB2 0.03 -0.06 -0.14 -0.04 1.90 1.70 1sb3D1 ARG 101 HB3 0.10 0.03 0.15 -0.04 1.80 2.04 1sb3D1 ARG 101 HG2 0.00 -0.05 -0.12 -0.04 1.67 1.46 1sb3D1 ARG 101 HG3 -0.07 -0.00 -0.33 -0.04 1.67 1.23 1sb3D1 ARG 101 HD2 -0.01 -0.02 -0.18 -0.04 3.22 2.97 1sb3D1 ARG 101 HD3 0.03 -0.13 -0.07 -0.04 3.22 3.01 1sb3D1 GLY 102 H -0.14 0.39 0.27 -0.55 8.43 8.40 1sb3D1 GLY 102 HA2 0.00 -0.05 0.22 -0.51 4.01 3.68 1sb3D1 GLY 102 HA3 0.13 0.16 0.77 -0.51 4.01 4.56 1sb3D1 ASP 103 H -0.67 0.50 0.07 -0.55 8.40 7.76 1sb3D1 ASP 103 HA -0.61 0.09 0.40 -0.75 4.63 3.75 1sb3D1 ASP 103 HB2 -0.81 0.13 0.25 -0.04 2.71 2.24 1sb3D1 ASP 103 HB3 -0.22 -0.06 0.18 -0.04 2.70 2.56 1sb3D1 PRO 104 HA -0.01 0.07 0.50 -0.51 4.44 4.49 1sb3D1 PRO 104 HB2 0.00 0.16 0.19 -0.04 2.28 2.60 1sb3D1 PRO 104 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1sb3D1 PRO 104 HG2 -0.43 -0.00 0.11 -0.04 2.03 1.66 1sb3D1 PRO 104 HG3 -0.22 0.02 0.11 -0.04 2.03 1.89 1sb3D1 PRO 104 HD2 -0.12 0.12 0.21 -0.04 3.68 3.84 1sb3D1 PRO 104 HD3 -0.20 0.12 0.28 -0.04 3.65 3.81 1sb3D1 VAL 105 H 0.03 0.69 0.48 -0.55 8.24 8.90 1sb3D1 VAL 105 HA 0.04 0.10 1.04 -0.75 4.13 4.56 1sb3D1 VAL 105 HB 0.06 0.06 -0.02 -0.04 2.12 2.18 1sb3D1 VAL 105 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 1sb3D1 VAL 105 HG23 0.14 0.03 -0.14 -0.04 0.95 0.94 1sb3D1 ALA 106 H 0.03 0.35 0.39 -0.55 8.40 8.63 1sb3D1 ALA 106 HA 0.02 0.18 0.69 -0.75 4.34 4.47 1sb3D1 ALA 106 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1sb3D1 ALA 107 H 0.02 0.57 0.39 -0.55 8.40 8.83 1sb3D1 ALA 107 HA 0.04 0.10 0.85 -0.75 4.34 4.57 1sb3D1 ALA 107 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 1sb3D1 VAL 108 H 0.03 0.61 0.41 -0.55 8.24 8.74 1sb3D1 VAL 108 HA 0.02 0.31 1.09 -0.75 4.13 4.79 1sb3D1 VAL 108 HB 0.02 -0.05 -0.22 -0.04 2.12 1.83 1sb3D1 VAL 108 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1sb3D1 VAL 108 HG23 0.01 0.02 -0.03 -0.04 0.95 0.92 1sb3D1 ALA 109 H 0.01 0.66 0.34 -0.55 8.40 8.87 1sb3D1 ALA 109 HA 0.02 0.31 0.87 -0.75 4.34 4.79 1sb3D1 ALA 109 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.33 1sb3D1 ALA 110 H 0.02 0.64 0.33 -0.55 8.40 8.83 1sb3D1 ALA 110 HA 0.01 0.21 1.10 -0.75 4.34 4.90 1sb3D1 ALA 110 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1sb3D1 ILE 111 H 0.01 0.56 0.35 -0.55 8.25 8.62 1sb3D1 ILE 111 HA 0.01 0.14 0.47 -0.75 4.18 4.05 1sb3D1 ILE 111 HB 0.01 0.02 0.14 -0.04 1.89 2.01 1sb3D1 ILE 111 HG12 0.01 0.05 0.24 -0.04 1.49 1.75 1sb3D1 ILE 111 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.03 1sb3D1 ILE 111 HG23 0.01 0.05 0.11 -0.04 0.93 1.07 1sb3D1 ILE 111 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1sb3D1 ASP 112 H 0.01 0.10 -0.11 -0.55 8.40 7.86 1sb3D1 ASP 112 HA 0.01 0.28 0.59 -0.75 4.63 4.76 1sb3D1 ASP 112 HB2 0.01 -0.13 0.21 -0.04 2.71 2.76 1sb3D1 ASP 112 HB3 0.01 0.25 -0.01 -0.04 2.70 2.91 1sb3D1 GLU 113 H 0.01 0.23 0.17 -0.55 8.60 8.46 1sb3D1 GLU 113 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1sb3D1 GLU 113 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1sb3D1 GLU 113 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1sb3D1 GLU 113 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1sb3D1 GLU 113 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1sb3D1 VAL 114 H 0.01 0.13 -0.03 -0.55 8.24 7.80 1sb3D1 VAL 114 HA 0.01 0.10 0.41 -0.75 4.13 3.89 1sb3D1 VAL 114 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 1sb3D1 VAL 114 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1sb3D1 VAL 114 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1sb3D1 THR 115 H 0.01 0.05 -0.32 -0.55 8.28 7.47 1sb3D1 THR 115 HA 0.01 0.10 0.36 -0.75 4.39 4.10 1sb3D1 THR 115 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1sb3D1 THR 115 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1sb3D1 ALA 116 H 0.01 0.42 -0.16 -0.55 8.40 8.12 1sb3D1 ALA 116 HA 0.01 0.05 0.32 -0.75 4.34 3.97 1sb3D1 ALA 116 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1sb3D1 GLU 117 H 0.01 0.55 -0.21 -0.55 8.60 8.40 1sb3D1 GLU 117 HA 0.01 0.00 0.39 -0.75 4.29 3.95 1sb3D1 GLU 117 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1sb3D1 GLU 117 HB3 0.01 0.13 0.18 -0.04 1.99 2.28 1sb3D1 GLU 117 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.27 1sb3D1 GLU 117 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 1sb3D1 LYS 118 H 0.01 0.51 -0.07 -0.55 8.42 8.31 1sb3D1 LYS 118 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 1sb3D1 LYS 118 HB2 0.01 0.10 0.07 -0.04 1.87 2.00 1sb3D1 LYS 118 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1sb3D1 LYS 118 HG2 0.01 0.24 0.05 -0.04 1.46 1.72 1sb3D1 LYS 118 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1sb3D1 LYS 118 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1sb3D1 LYS 118 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1sb3D1 LYS 118 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1sb3D1 LYS 118 HE3 0.01 -0.11 -0.18 -0.04 2.99 2.67 1sb3D1 ALA 119 H 0.01 0.56 -0.30 -0.55 8.40 8.13 1sb3D1 ALA 119 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1sb3D1 ALA 119 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1sb3D1 LEU 120 H 0.01 0.53 -0.18 -0.55 8.37 8.19 1sb3D1 LEU 120 HA 0.02 -0.03 0.34 -0.75 4.35 3.92 1sb3D1 LEU 120 HB2 0.02 0.12 0.09 -0.04 1.64 1.82 1sb3D1 LEU 120 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.52 1sb3D1 LEU 120 HG 0.02 0.30 -0.02 -0.04 1.64 1.90 1sb3D1 LEU 120 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1sb3D1 LEU 120 HD23 0.03 -0.04 -0.29 -0.04 0.89 0.55 1sb3D1 ALA 121 H 0.01 0.40 -0.20 -0.55 8.40 8.07 1sb3D1 ALA 121 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1sb3D1 ALA 121 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1sb3D1 LEU 122 H 0.01 0.36 -0.45 -0.55 8.37 7.74 1sb3D1 LEU 122 HA 0.01 0.06 0.48 -0.75 4.35 4.14 1sb3D1 LEU 122 HB2 0.00 0.16 0.01 -0.04 1.64 1.78 1sb3D1 LEU 122 HB3 0.00 -0.21 -0.11 -0.04 1.64 1.27 1sb3D1 LEU 122 HG 0.01 0.18 -0.04 -0.04 1.64 1.74 1sb3D1 LEU 122 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1sb3D1 LEU 122 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1sb3D1 ILE 123 H 0.01 0.42 -0.40 -0.55 8.25 7.73 1sb3D1 ILE 123 HA -0.01 0.04 0.73 -0.75 4.18 4.19 1sb3D1 ILE 123 HB 0.01 0.12 0.11 -0.04 1.89 2.09 1sb3D1 ILE 123 HG12 -0.00 -0.11 -0.01 -0.04 1.49 1.33 1sb3D1 ILE 123 HG13 0.01 0.23 0.02 -0.04 1.21 1.42 1sb3D1 ILE 123 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.56 1sb3D1 ILE 123 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1sb3D1 LYS 124 H -0.02 0.51 0.35 -0.55 8.42 8.70 1sb3D1 LYS 124 HA -0.01 0.22 0.90 -0.75 4.32 4.68 1sb3D1 LYS 124 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 1sb3D1 LYS 124 HB3 -0.02 -0.10 0.19 -0.04 1.79 1.81 1sb3D1 LYS 124 HG2 -0.03 -0.08 -0.38 -0.04 1.46 0.93 1sb3D1 LYS 124 HG3 -0.01 0.06 -0.04 -0.04 1.46 1.42 1sb3D1 LYS 124 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 1sb3D1 LYS 124 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1sb3D1 LYS 124 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.78 1sb3D1 LYS 124 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1sb3D1 VAL 125 H -0.04 0.28 0.15 -0.55 8.24 8.08 1sb3D1 VAL 125 HA -0.17 0.21 1.09 -0.75 4.13 4.50 1sb3D1 VAL 125 HB -0.29 -0.01 0.03 -0.04 2.12 1.81 1sb3D1 VAL 125 HG13 -0.72 0.00 -0.15 -0.04 0.97 0.06 1sb3D1 VAL 125 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.59 1sb3D1 ASP 126 H -0.20 0.60 0.26 -0.55 8.40 8.51 1sb3D1 ASP 126 HA -0.06 0.18 0.99 -0.75 4.63 4.98 1sb3D1 ASP 126 HB2 -0.08 -0.11 0.15 -0.04 2.71 2.63 1sb3D1 ASP 126 HB3 -0.04 0.07 0.03 -0.04 2.70 2.72 1sb3D1 TYR 127 H 0.11 0.21 0.20 -0.55 8.29 8.26 1sb3D1 TYR 127 HA -0.04 0.29 1.12 -0.75 4.56 5.18 1sb3D1 TYR 127 HB2 -0.15 -0.04 -0.02 -0.04 3.06 2.81 1sb3D1 TYR 127 HB3 -0.15 0.02 -0.12 -0.04 2.98 2.69 1sb3D1 TYR 127 HD2 0.09 0.07 -0.17 -0.04 7.15 7.10 1sb3D1 TYR 127 HE2 0.07 0.03 -0.11 -0.04 6.85 6.79 1sb3D1 GLU 128 H 0.05 0.61 0.23 -0.55 8.60 8.94 1sb3D1 GLU 128 HA -0.04 0.15 0.89 -0.75 4.29 4.54 1sb3D1 GLU 128 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.03 1sb3D1 GLU 128 HB3 -0.04 -0.08 0.22 -0.04 1.99 2.05 1sb3D1 GLU 128 HG2 -0.06 0.14 -0.08 -0.04 2.34 2.31 1sb3D1 GLU 128 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 1sb3D1 VAL 129 H -0.13 0.14 0.04 -0.55 8.24 7.74 1sb3D1 VAL 129 HA -0.23 0.05 0.55 -0.75 4.13 3.74 1sb3D1 VAL 129 HB -0.14 -0.02 0.11 -0.04 2.12 2.03 1sb3D1 VAL 129 HG13 -0.12 0.02 -0.03 -0.04 0.97 0.79 1sb3D1 VAL 129 HG23 -0.51 -0.01 0.00 -0.04 0.95 0.40 1sb3D1 LEU 130 H -0.16 0.67 0.36 -0.55 8.37 8.71 1sb3D1 LEU 130 HA -0.14 0.17 0.86 -0.75 4.35 4.48 1sb3D1 LEU 130 HB2 -0.56 -0.05 -0.25 -0.04 1.64 0.73 1sb3D1 LEU 130 HB3 -0.36 0.08 0.05 -0.04 1.64 1.36 1sb3D1 LEU 130 HG -0.22 0.00 -0.16 -0.04 1.64 1.22 1sb3D1 LEU 130 HD13 -0.49 -0.01 -0.13 -0.04 0.93 0.26 1sb3D1 LEU 130 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 1sb3D1 PRO 131 HA -0.14 0.00 0.49 -0.51 4.44 4.29 1sb3D1 PRO 131 HB2 -0.15 0.01 -0.01 -0.04 2.28 2.10 1sb3D1 PRO 131 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 1sb3D1 PRO 131 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 1sb3D1 PRO 131 HG3 -0.03 0.03 0.06 -0.04 2.03 2.04 1sb3D1 PRO 131 HD2 -0.08 0.11 0.19 -0.04 3.68 3.86 1sb3D1 PRO 131 HD3 -0.08 0.15 0.20 -0.04 3.65 3.87 1sb3D1 ALA 132 H -0.23 0.11 0.19 -0.55 8.40 7.92 1sb3D1 ALA 132 HA -0.32 0.22 0.73 -0.75 4.34 4.22 1sb3D1 ALA 132 HB3 -0.09 0.00 -0.05 -0.04 1.41 1.23 1sb3D1 TYR 133 H -0.18 0.23 0.10 -0.55 8.29 7.89 1sb3D1 TYR 133 HA -0.02 0.12 0.93 -0.75 4.56 4.84 1sb3D1 TYR 133 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 1sb3D1 TYR 133 HB3 -0.01 -0.07 -0.12 -0.04 2.98 2.73 1sb3D1 TYR 133 HD2 -0.00 -0.04 -0.12 -0.04 7.15 6.94 1sb3D1 TYR 133 HE2 0.06 0.10 -0.07 -0.04 6.85 6.90 1sb3D1 MET 134 H 0.03 0.16 0.13 -0.55 8.47 8.25 1sb3D1 MET 134 HA -0.05 0.16 0.64 -0.75 4.52 4.51 1sb3D1 MET 134 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 1sb3D1 MET 134 HB3 -0.04 0.03 0.03 -0.04 2.03 2.00 1sb3D1 MET 134 HG2 -0.02 0.06 -0.10 -0.04 2.63 2.54 1sb3D1 MET 134 HG3 0.01 -0.07 -0.02 -0.04 2.56 2.44 1sb3D1 MET 134 HE3 -0.05 0.08 -0.37 -0.04 2.10 1.72 1sb3D1 THR 135 H -0.01 0.04 0.04 -0.55 8.28 7.81 1sb3D1 THR 135 HA -0.22 0.32 0.96 -0.75 4.39 4.70 1sb3D1 THR 135 HB -0.25 0.04 0.08 -0.04 4.32 4.15 1sb3D1 THR 135 HG23 -0.22 0.02 -0.12 -0.04 1.22 0.86 1sb3D1 PRO 136 HA 0.03 0.20 0.37 -0.51 4.44 4.53 1sb3D1 PRO 136 HB2 0.08 -0.02 0.03 -0.04 2.28 2.33 1sb3D1 PRO 136 HB3 0.11 0.10 -0.01 -0.04 2.02 2.18 1sb3D1 PRO 136 HG2 0.34 0.07 -0.13 -0.04 2.03 2.27 1sb3D1 PRO 136 HG3 0.14 0.09 -0.06 -0.04 2.03 2.16 1sb3D1 PRO 136 HD2 -0.29 0.08 0.17 -0.04 3.68 3.61 1sb3D1 PRO 136 HD3 -0.23 0.18 0.20 -0.04 3.65 3.76 1sb3D1 LYS 137 H -0.04 0.12 -0.12 -0.55 8.42 7.83 1sb3D1 LYS 137 HA -0.05 0.12 0.29 -0.75 4.32 3.92 1sb3D1 LYS 137 HB2 -0.04 -0.07 0.03 -0.04 1.87 1.75 1sb3D1 LYS 137 HB3 -0.03 0.06 -0.07 -0.04 1.79 1.71 1sb3D1 LYS 137 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 1sb3D1 LYS 137 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1sb3D1 LYS 137 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1sb3D1 LYS 137 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1sb3D1 LYS 137 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1sb3D1 LYS 137 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1sb3D1 ALA 138 H -0.04 -0.02 -0.40 -0.55 8.40 7.39 1sb3D1 ALA 138 HA -0.02 0.11 0.48 -0.75 4.34 4.15 1sb3D1 ALA 138 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1sb3D1 ALA 139 H -0.04 0.42 -0.09 -0.55 8.40 8.15 1sb3D1 ALA 139 HA -0.63 0.03 0.41 -0.75 4.34 3.39 1sb3D1 ALA 139 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 1sb3D1 MET 140 H -0.09 0.32 -0.38 -0.55 8.47 7.77 1sb3D1 MET 140 HA -0.06 0.26 0.63 -0.75 4.52 4.59 1sb3D1 MET 140 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 1sb3D1 MET 140 HB3 -0.06 -0.09 0.04 -0.04 2.03 1.87 1sb3D1 MET 140 HG2 -0.00 0.17 -0.09 -0.04 2.63 2.67 1sb3D1 MET 140 HG3 -0.02 0.09 -0.07 -0.04 2.56 2.52 1sb3D1 MET 140 HE3 -0.10 -0.01 -0.26 -0.04 2.10 1.69 1sb3D1 LYS 141 H -0.13 0.24 -0.35 -0.55 8.42 7.62 1sb3D1 LYS 141 HA -0.06 -0.06 0.40 -0.75 4.32 3.85 1sb3D1 LYS 141 HB2 -0.06 0.02 0.15 -0.04 1.87 1.94 1sb3D1 LYS 141 HB3 -0.10 0.07 0.03 -0.04 1.79 1.74 1sb3D1 LYS 141 HG2 -0.03 0.22 -0.15 -0.04 1.46 1.46 1sb3D1 LYS 141 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.36 1sb3D1 LYS 141 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1sb3D1 LYS 141 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1sb3D1 LYS 141 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 1sb3D1 LYS 141 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1sb3D1 ALA 142 H -0.03 0.04 0.17 -0.55 8.40 8.02 1sb3D1 ALA 142 HA -0.03 0.06 0.40 -0.75 4.34 4.02 1sb3D1 ALA 142 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1sb3D1 GLY 143 H -0.02 0.15 0.16 -0.55 8.43 8.17 1sb3D1 GLY 143 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 1sb3D1 GLY 143 HA3 -0.00 0.09 0.60 -0.51 4.01 4.19 1sb3D1 ALA 144 H -0.08 0.59 -0.38 -0.55 8.40 7.99 1sb3D1 ALA 144 HA -0.06 -0.10 0.32 -0.75 4.34 3.74 1sb3D1 ALA 144 HB3 -0.50 0.01 -0.04 -0.04 1.41 0.84 1sb3D1 ILE 145 H 0.31 0.03 0.13 -0.55 8.25 8.17 1sb3D1 ILE 145 HA 0.08 0.03 0.48 -0.75 4.18 4.02 1sb3D1 ILE 145 HB 0.31 0.00 0.07 -0.04 1.89 2.23 1sb3D1 ILE 145 HG12 0.06 0.01 0.05 -0.04 1.49 1.57 1sb3D1 ILE 145 HG13 0.16 -0.01 0.12 -0.04 1.21 1.44 1sb3D1 ILE 145 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 1sb3D1 ILE 145 HD13 -0.02 -0.00 0.05 -0.04 0.88 0.87 1sb3D1 ALA 146 H 0.06 0.07 0.12 -0.55 8.40 8.11 1sb3D1 ALA 146 HA 0.06 0.08 0.43 -0.75 4.34 4.15 1sb3D1 ALA 146 HB3 0.05 0.06 -0.04 -0.04 1.41 1.44 1sb3D1 LEU 147 H 0.02 0.14 0.13 -0.55 8.37 8.11 1sb3D1 LEU 147 HA -0.10 0.10 0.44 -0.75 4.35 4.03 1sb3D1 LEU 147 HB2 -0.20 -0.08 0.11 -0.04 1.64 1.44 1sb3D1 LEU 147 HB3 -0.51 0.06 -0.03 -0.04 1.64 1.12 1sb3D1 LEU 147 HG -0.50 0.02 0.03 -0.04 1.64 1.15 1sb3D1 LEU 147 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 1sb3D1 LEU 147 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.48 1sb3D1 HIS 148 H -0.04 0.14 -0.12 -0.55 8.41 7.84 1sb3D1 HIS 148 HA -0.06 0.22 0.83 -0.75 4.63 4.86 1sb3D1 HIS 148 HB2 -0.15 -0.03 0.02 -0.04 3.26 3.06 1sb3D1 HIS 148 HB3 -0.05 -0.07 -0.01 -0.04 3.20 3.03 1sb3D1 HIS 148 HD2 -1.27 -0.08 -0.14 -0.04 6.97 5.44 1sb3D1 HIS 148 HE1 -0.12 0.07 0.08 -0.04 7.75 7.73 1sb3D1 ASP 149 H 0.05 0.22 0.06 -0.55 8.40 8.17 1sb3D1 ASP 149 HA 0.05 0.11 0.25 -0.75 4.63 4.29 1sb3D1 ASP 149 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 1sb3D1 ASP 149 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 1sb3D1 ASP 150 H 0.10 0.06 -0.29 -0.55 8.40 7.72 1sb3D1 ASP 150 HA 0.06 0.15 0.53 -0.75 4.63 4.62 1sb3D1 ASP 150 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 1sb3D1 ASP 150 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 1sb3D1 LYS 151 H 0.11 0.41 -0.61 -0.55 8.42 7.77 1sb3D1 LYS 151 HA 0.09 0.17 0.70 -0.75 4.32 4.53 1sb3D1 LYS 151 HB2 0.27 -0.06 0.07 -0.04 1.87 2.11 1sb3D1 LYS 151 HB3 0.17 -0.00 -0.02 -0.04 1.79 1.90 1sb3D1 LYS 151 HG2 0.16 -0.13 -0.42 -0.04 1.46 1.02 1sb3D1 LYS 151 HG3 0.25 -0.09 -0.11 -0.04 1.46 1.48 1sb3D1 LYS 151 HD2 0.07 0.24 0.13 -0.04 1.69 2.09 1sb3D1 LYS 151 HD3 0.08 0.16 0.12 -0.04 1.68 1.99 1sb3D1 LYS 151 HE2 0.06 -0.10 -0.04 -0.04 2.99 2.87 1sb3D1 LYS 151 HE3 0.03 0.08 0.12 -0.04 2.99 3.19 1sb3D1 PRO 152 HA 0.05 0.07 0.39 -0.51 4.44 4.44 1sb3D1 PRO 152 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1sb3D1 PRO 152 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1sb3D1 PRO 152 HG2 0.04 0.01 0.05 -0.04 2.03 2.08 1sb3D1 PRO 152 HG3 0.04 0.16 0.09 -0.04 2.03 2.28 1sb3D1 PRO 152 HD2 0.06 0.06 0.08 -0.04 3.68 3.83 1sb3D1 PRO 152 HD3 0.06 0.23 -0.39 -0.04 3.65 3.51 1sb3D1 ASN 153 H 0.06 0.05 -0.37 -0.55 8.53 7.73 1sb3D1 ASN 153 HA 0.02 0.28 0.67 -0.75 4.76 4.98 1sb3D1 ASN 153 HB2 0.03 0.06 0.13 -0.04 2.88 3.06 1sb3D1 ASN 153 HB3 0.04 -0.02 0.01 -0.04 2.79 2.78 1sb3D1 ASN 153 HD21 0.10 0.01 -0.04 -0.04 7.03 7.05 1sb3D1 ASN 153 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 1sb3D1 ASN 154 H 0.10 0.54 -0.30 -0.55 8.53 8.33 1sb3D1 ASN 154 HA 0.26 -0.02 0.29 -0.75 4.76 4.54 1sb3D1 ASN 154 HB2 0.02 0.36 -0.34 -0.04 2.88 2.87 1sb3D1 ASN 154 HB3 0.11 -0.10 0.21 -0.04 2.79 2.97 1sb3D1 ASN 154 HD21 -0.02 0.29 -0.06 -0.04 7.03 7.20 1sb3D1 ASN 154 HD22 -0.16 0.53 0.01 -0.04 7.74 8.08 1sb3D1 ILE 155 H 0.11 0.06 -0.47 -0.55 8.25 7.40 1sb3D1 ILE 155 HA 0.05 0.16 0.95 -0.75 4.18 4.59 1sb3D1 ILE 155 HB 0.11 -0.04 -0.00 -0.04 1.89 1.91 1sb3D1 ILE 155 HG12 0.13 -0.01 -0.15 -0.04 1.49 1.42 1sb3D1 ILE 155 HG13 0.08 0.27 -0.25 -0.04 1.21 1.27 1sb3D1 ILE 155 HG23 0.17 -0.03 -0.24 -0.04 0.93 0.79 1sb3D1 ILE 155 HD13 0.20 -0.02 -0.07 -0.04 0.88 0.95 1sb3D1 LEU 156 H -0.22 0.46 0.25 -0.55 8.37 8.31 1sb3D1 LEU 156 HA -0.13 0.06 0.44 -0.75 4.35 3.97 1sb3D1 LEU 156 HB2 -1.13 -0.01 -0.03 -0.04 1.64 0.44 1sb3D1 LEU 156 HB3 -0.34 0.04 0.05 -0.04 1.64 1.35 1sb3D1 LEU 156 HG -0.12 -0.01 -0.32 -0.04 1.64 1.14 1sb3D1 LEU 156 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1sb3D1 LEU 156 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 1sb3D1 ARG 157 H -0.05 0.30 0.10 -0.55 8.46 8.25 1sb3D1 ARG 157 HA -0.03 0.16 0.64 -0.75 4.34 4.36 1sb3D1 ARG 157 HB2 -0.05 0.08 -0.22 -0.04 1.90 1.67 1sb3D1 ARG 157 HB3 -0.05 -0.10 -0.11 -0.04 1.80 1.50 1sb3D1 ARG 157 HG2 -0.05 -0.06 -0.08 -0.04 1.67 1.44 1sb3D1 ARG 157 HG3 -0.09 0.03 -0.42 -0.04 1.67 1.15 1sb3D1 ARG 157 HD2 -0.06 0.23 0.10 -0.04 3.22 3.44 1sb3D1 ARG 157 HD3 -0.04 0.05 0.17 -0.04 3.22 3.36 1sb3D1 GLU 158 H -0.07 0.25 0.19 -0.55 8.60 8.43 1sb3D1 GLU 158 HA -0.38 0.32 1.09 -0.75 4.29 4.56 1sb3D1 GLU 158 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.05 1sb3D1 GLU 158 HB3 -0.42 0.05 0.05 -0.04 1.99 1.62 1sb3D1 GLU 158 HG2 0.18 0.02 0.01 -0.04 2.34 2.50 1sb3D1 GLU 158 HG3 0.11 -0.06 -0.17 -0.04 2.34 2.18 1sb3D1 VAL 159 H -0.79 0.58 0.37 -0.55 8.24 7.86 1sb3D1 VAL 159 HA -0.25 0.17 0.89 -0.75 4.13 4.18 1sb3D1 VAL 159 HB -0.49 -0.05 0.01 -0.04 2.12 1.55 1sb3D1 VAL 159 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1sb3D1 VAL 159 HG23 -0.12 0.01 -0.32 -0.04 0.95 0.47 1sb3D1 HIS 160 H -0.14 0.24 0.07 -0.55 8.41 8.04 1sb3D1 HIS 160 HA -0.21 0.26 0.99 -0.75 4.63 4.91 1sb3D1 HIS 160 HB2 -0.10 -0.02 0.16 -0.04 3.26 3.26 1sb3D1 HIS 160 HB3 -0.08 0.00 0.08 -0.04 3.20 3.16 1sb3D1 HIS 160 HD2 -0.11 0.00 -0.15 -0.04 6.97 6.67 1sb3D1 HIS 160 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 1sb3D1 ALA 161 H 0.00 0.78 0.37 -0.55 8.40 9.01 1sb3D1 ALA 161 HA -0.08 0.17 0.97 -0.75 4.34 4.65 1sb3D1 ALA 161 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1sb3D1 GLU 162 H -0.35 0.28 0.25 -0.55 8.60 8.23 1sb3D1 GLU 162 HA 0.03 0.29 1.06 -0.75 4.29 4.91 1sb3D1 GLU 162 HB2 -0.07 -0.05 0.02 -0.04 2.09 1.95 1sb3D1 GLU 162 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 1sb3D1 GLU 162 HG2 0.07 0.05 0.10 -0.04 2.34 2.51 1sb3D1 GLU 162 HG3 0.04 0.02 -0.00 -0.04 2.34 2.36 1sb3D1 PHE 163 H 0.21 0.74 0.34 -0.55 8.34 9.07 1sb3D1 PHE 163 HA 0.05 0.13 0.97 -0.75 4.62 5.02 1sb3D1 PHE 163 HB2 0.12 -0.08 0.23 -0.04 3.15 3.38 1sb3D1 PHE 163 HB3 0.12 0.01 0.07 -0.04 3.06 3.23 1sb3D1 PHE 163 HD2 0.12 0.10 -0.11 -0.04 7.28 7.36 1sb3D1 PHE 163 HE2 0.09 0.04 -0.14 -0.04 7.38 7.33 1sb3D1 PHE 163 HZ 0.12 0.01 -0.11 -0.04 7.32 7.31 1sb3D1 GLY 164 H 0.06 0.14 0.15 -0.55 8.43 8.24 1sb3D1 GLY 164 HA2 0.05 0.04 0.36 -0.51 4.01 3.95 1sb3D1 GLY 164 HA3 0.06 0.27 0.68 -0.51 4.01 4.51 1sb3D1 ASP 165 H 0.02 0.24 0.09 -0.55 8.40 8.21 1sb3D1 ASP 165 HA 0.03 0.14 0.71 -0.75 4.63 4.75 1sb3D1 ASP 165 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 1sb3D1 ASP 165 HB3 0.02 0.03 0.21 -0.04 2.70 2.92 1sb3D1 VAL 166 H 0.06 0.29 -0.01 -0.55 8.24 8.02 1sb3D1 VAL 166 HA 0.01 0.14 0.30 -0.75 4.13 3.82 1sb3D1 VAL 166 HB 0.13 -0.03 0.03 -0.04 2.12 2.21 1sb3D1 VAL 166 HG13 0.30 0.02 -0.23 -0.04 0.97 1.02 1sb3D1 VAL 166 HG23 0.09 0.04 -0.30 -0.04 0.95 0.74 1sb3D1 ALA 167 H 0.10 0.11 -0.07 -0.55 8.40 7.98 1sb3D1 ALA 167 HA 0.19 0.11 0.32 -0.75 4.34 4.20 1sb3D1 ALA 167 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1sb3D1 ALA 168 H 0.05 0.01 -0.39 -0.55 8.40 7.53 1sb3D1 ALA 168 HA 0.05 0.08 0.35 -0.75 4.34 4.06 1sb3D1 ALA 168 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1sb3D1 ALA 169 H 0.01 0.47 -0.15 -0.55 8.40 8.19 1sb3D1 ALA 169 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1sb3D1 ALA 169 HB3 -0.13 0.09 0.09 -0.04 1.41 1.42 1sb3D1 PHE 170 H 0.11 0.52 -0.27 -0.55 8.34 8.14 1sb3D1 PHE 170 HA 0.02 0.02 0.39 -0.75 4.62 4.29 1sb3D1 PHE 170 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 1sb3D1 PHE 170 HB3 0.02 -0.00 -0.12 -0.04 3.06 2.91 1sb3D1 PHE 170 HD2 0.02 0.01 -0.16 -0.04 7.28 7.11 1sb3D1 PHE 170 HE2 0.03 -0.02 -0.36 -0.04 7.38 6.99 1sb3D1 PHE 170 HZ 0.04 0.10 -0.31 -0.04 7.32 7.11 1sb3D1 ALA 171 H 0.13 0.40 -0.22 -0.55 8.40 8.16 1sb3D1 ALA 171 HA 0.08 0.02 0.41 -0.75 4.34 4.09 1sb3D1 ALA 171 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 1sb3D1 GLU 172 H 0.04 0.28 -0.54 -0.55 8.60 7.83 1sb3D1 GLU 172 HA 0.03 0.08 0.54 -0.75 4.29 4.18 1sb3D1 GLU 172 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1sb3D1 GLU 172 HB3 0.00 0.12 0.03 -0.04 1.99 2.10 1sb3D1 GLU 172 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 1sb3D1 GLU 172 HG3 0.01 -0.02 0.07 -0.04 2.34 2.37 1sb3D1 ALA 173 H 0.07 0.38 -0.57 -0.55 8.40 7.73 1sb3D1 ALA 173 HA 0.02 0.03 0.50 -0.75 4.34 4.14 1sb3D1 ALA 173 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 1sb3D1 ASP 174 H 0.02 0.42 0.33 -0.55 8.40 8.63 1sb3D1 ASP 174 HA 0.02 0.15 0.72 -0.75 4.63 4.77 1sb3D1 ASP 174 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1sb3D1 ASP 174 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 1sb3D1 LEU 175 H 0.03 0.41 0.16 -0.55 8.37 8.43 1sb3D1 LEU 175 HA 0.02 0.15 0.79 -0.75 4.35 4.56 1sb3D1 LEU 175 HB2 0.01 0.06 -0.20 -0.04 1.64 1.47 1sb3D1 LEU 175 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1sb3D1 LEU 175 HG 0.01 -0.03 -0.36 -0.04 1.64 1.22 1sb3D1 LEU 175 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1sb3D1 LEU 175 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 1sb3D1 ILE 176 H 0.03 0.27 0.13 -0.55 8.25 8.13 1sb3D1 ILE 176 HA 0.09 0.34 1.09 -0.75 4.18 4.94 1sb3D1 ILE 176 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1sb3D1 ILE 176 HG12 0.28 -0.03 -0.10 -0.04 1.49 1.60 1sb3D1 ILE 176 HG13 0.11 -0.06 -0.48 -0.04 1.21 0.74 1sb3D1 ILE 176 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1sb3D1 ILE 176 HD13 0.12 0.07 -0.09 -0.04 0.88 0.93 1sb3D1 ARG 177 H 0.04 0.51 0.33 -0.55 8.46 8.78 1sb3D1 ARG 177 HA -0.01 0.16 0.82 -0.75 4.34 4.56 1sb3D1 ARG 177 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.87 1sb3D1 ARG 177 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1sb3D1 ARG 177 HG2 -0.00 -0.07 -0.38 -0.04 1.67 1.18 1sb3D1 ARG 177 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 1sb3D1 ARG 177 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.21 1sb3D1 ARG 177 HD3 -0.01 0.24 0.22 -0.04 3.22 3.63 1sb3D1 GLU 178 H -0.02 0.29 0.23 -0.55 8.60 8.56 1sb3D1 GLU 178 HA 0.03 0.38 1.11 -0.75 4.29 5.05 1sb3D1 GLU 178 HB2 0.02 0.05 0.01 -0.04 2.09 2.12 1sb3D1 GLU 178 HB3 -0.02 -0.06 -0.15 -0.04 1.99 1.71 1sb3D1 GLU 178 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1sb3D1 GLU 178 HG3 -0.01 0.01 -0.26 -0.04 2.34 2.04 1sb3D1 LYS 179 H 0.05 0.66 0.43 -0.55 8.42 9.00 1sb3D1 LYS 179 HA -0.10 0.11 0.81 -0.75 4.32 4.39 1sb3D1 LYS 179 HB2 -0.09 0.02 -0.15 -0.04 1.87 1.61 1sb3D1 LYS 179 HB3 -0.13 -0.02 0.03 -0.04 1.79 1.63 1sb3D1 LYS 179 HG2 -0.86 0.08 -0.10 -0.04 1.46 0.54 1sb3D1 LYS 179 HG3 -0.27 -0.04 0.17 -0.04 1.46 1.27 1sb3D1 LYS 179 HD2 -0.20 -0.03 -0.06 -0.04 1.69 1.36 1sb3D1 LYS 179 HD3 -0.30 0.06 -0.03 -0.04 1.68 1.37 1sb3D1 LYS 179 HE2 -0.11 -0.00 0.04 -0.04 2.99 2.88 1sb3D1 LYS 179 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.81 1sb3D1 THR 180 H -0.18 0.19 0.22 -0.55 8.28 7.97 1sb3D1 THR 180 HA 0.05 0.33 1.22 -0.75 4.39 5.23 1sb3D1 THR 180 HB -0.05 -0.02 0.13 -0.04 4.32 4.35 1sb3D1 THR 180 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 1sb3D1 TYR 181 H 0.24 0.68 0.46 -0.55 8.29 9.12 1sb3D1 TYR 181 HA -0.07 0.31 1.07 -0.75 4.56 5.12 1sb3D1 TYR 181 HB2 0.21 -0.10 0.14 -0.04 3.06 3.26 1sb3D1 TYR 181 HB3 -0.16 0.08 0.06 -0.04 2.98 2.91 1sb3D1 TYR 181 HD2 0.04 0.07 -0.00 -0.04 7.15 7.22 1sb3D1 TYR 181 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.75 1sb3D1 THR 182 H -0.14 0.65 0.48 -0.55 8.28 8.72 1sb3D1 THR 182 HA -0.19 0.30 1.27 -0.75 4.39 5.02 1sb3D1 THR 182 HB -0.15 -0.01 0.07 -0.04 4.32 4.18 1sb3D1 THR 182 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1sb3D1 PHE 183 H -0.28 0.61 0.40 -0.55 8.34 8.52 1sb3D1 PHE 183 HA 0.08 0.12 1.05 -0.75 4.62 5.12 1sb3D1 PHE 183 HB2 -0.18 -0.08 0.21 -0.04 3.15 3.05 1sb3D1 PHE 183 HB3 -0.09 0.08 0.04 -0.04 3.06 3.05 1sb3D1 PHE 183 HD2 -0.26 0.13 -0.08 -0.04 7.28 7.03 1sb3D1 PHE 183 HE2 -0.44 -0.00 -0.15 -0.04 7.38 6.75 1sb3D1 PHE 183 HZ -0.22 -0.02 -0.10 -0.04 7.32 6.93 1sb3D1 ALA 184 H 0.15 0.55 0.22 -0.55 8.40 8.77 1sb3D1 ALA 184 HA 0.42 -0.07 0.53 -0.75 4.34 4.47 1sb3D1 ALA 184 HB3 0.16 0.04 0.25 -0.04 1.41 1.82 1sb3D1 GLU 185 H 0.33 0.04 0.27 -0.55 8.60 8.69 1sb3D1 GLU 185 HA 0.21 0.32 0.42 -0.75 4.29 4.49 1sb3D1 GLU 185 HB2 0.33 -0.15 0.21 -0.04 2.09 2.44 1sb3D1 GLU 185 HB3 0.24 -0.10 0.18 -0.04 1.99 2.26 1sb3D1 GLU 185 HG2 0.25 -0.03 -0.32 -0.04 2.34 2.19 1sb3D1 GLU 185 HG3 0.34 0.19 -0.08 -0.04 2.34 2.75 1sb3D1 VAL 186 H 0.14 0.38 0.25 -0.55 8.24 8.46 1sb3D1 VAL 186 HA 0.26 0.16 0.85 -0.75 4.13 4.64 1sb3D1 VAL 186 HB 0.13 0.02 -0.03 -0.04 2.12 2.20 1sb3D1 VAL 186 HG13 0.09 0.02 -0.34 -0.04 0.97 0.69 1sb3D1 VAL 186 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1sb3D1 ASN 187 H 0.20 0.23 0.06 -0.55 8.53 8.48 1sb3D1 ASN 187 HA -0.04 0.12 0.85 -0.75 4.76 4.93 1sb3D1 ASN 187 HB2 0.12 0.06 -0.09 -0.04 2.88 2.93 1sb3D1 ASN 187 HB3 -0.42 0.05 -0.02 -0.04 2.79 2.36 1sb3D1 ASN 187 HD21 0.25 0.10 0.07 -0.04 7.03 7.41 1sb3D1 ASN 187 HD22 0.70 0.04 0.04 -0.04 7.74 8.48 1sb3D1 HIS 188 H -0.02 0.18 0.08 -0.55 8.41 8.11 1sb3D1 HIS 188 HA 0.00 0.11 0.31 -0.75 4.63 4.30 1sb3D1 HIS 188 HB2 0.10 -0.08 -0.01 -0.04 3.26 3.23 1sb3D1 HIS 188 HB3 0.28 -0.01 0.02 -0.04 3.20 3.44 1sb3D1 HIS 188 HD2 0.11 0.05 -0.02 -0.04 6.97 7.07 1sb3D1 HIS 188 HE1 -0.10 0.10 -1.09 -0.04 7.75 6.62 1sb3D1 VAL 189 H -0.14 0.01 -0.21 -0.55 8.24 7.36 1sb3D1 VAL 189 HA -0.37 0.03 0.20 -0.75 4.13 3.24 1sb3D1 VAL 189 HB 0.05 0.10 0.01 -0.04 2.12 2.24 1sb3D1 VAL 189 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 1sb3D1 VAL 189 HG23 -0.08 0.03 -0.25 -0.04 0.95 0.61 1sb3D1 HIS 190 H -0.44 -0.03 -0.24 -0.55 8.41 7.15 1sb3D1 HIS 190 HA 0.46 0.04 0.52 -0.75 4.63 4.89 1sb3D1 HIS 190 HB2 0.10 0.24 -0.07 -0.04 3.26 3.49 1sb3D1 HIS 190 HB3 0.24 -0.21 -0.17 -0.04 3.20 3.02 1sb3D1 HIS 190 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 1sb3D1 HIS 190 HE1 -0.04 -0.08 -0.01 -0.04 7.75 7.58 1sb3D1 MET 191 H 0.21 0.09 0.13 -0.55 8.47 8.35 1sb3D1 MET 191 HA 0.04 0.12 0.30 -0.75 4.52 4.22 1sb3D1 MET 191 HB2 0.05 -0.05 0.07 -0.04 2.15 2.18 1sb3D1 MET 191 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1sb3D1 MET 191 HG2 0.10 -0.01 0.08 -0.04 2.63 2.76 1sb3D1 MET 191 HG3 0.04 -0.01 0.03 -0.04 2.56 2.58 1sb3D1 MET 191 HE3 0.03 -0.02 0.03 -0.04 2.10 2.10 1sb3D1 GLU 192 H 0.14 0.19 -0.23 -0.55 8.60 8.15 1sb3D1 GLU 192 HA -0.03 0.09 0.69 -0.75 4.29 4.29 1sb3D1 GLU 192 HB2 -0.09 -0.06 0.09 -0.04 2.09 1.99 1sb3D1 GLU 192 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 1sb3D1 GLU 192 HG2 0.01 0.31 -0.36 -0.04 2.34 2.26 1sb3D1 GLU 192 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.27 1sb3D1 LEU 193 H -0.01 0.09 0.13 -0.55 8.37 8.05 1sb3D1 LEU 193 HA 0.01 0.05 0.42 -0.75 4.35 4.07 1sb3D1 LEU 193 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.60 1sb3D1 LEU 193 HB3 -0.05 0.19 0.02 -0.04 1.64 1.77 1sb3D1 LEU 193 HG -0.01 0.03 0.07 -0.04 1.64 1.68 1sb3D1 LEU 193 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1sb3D1 LEU 193 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 1sb3D1 ASN 194 H -0.07 0.07 0.12 -0.55 8.53 8.10 1sb3D1 ASN 194 HA -0.11 0.05 0.42 -0.75 4.76 4.37 1sb3D1 ASN 194 HB2 -0.49 -0.04 0.07 -0.04 2.88 2.38 1sb3D1 ASN 194 HB3 -1.46 -0.02 0.01 -0.04 2.79 1.28 1sb3D1 ASN 194 HD21 0.19 0.08 0.04 -0.04 7.03 7.29 1sb3D1 ASN 194 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.66 1sb3D1 ALA 195 H -0.05 0.16 0.27 -0.55 8.40 8.23 1sb3D1 ALA 195 HA -0.10 0.30 0.65 -0.75 4.34 4.44 1sb3D1 ALA 195 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.28 1sb3D1 THR 196 H 0.07 0.64 0.26 -0.55 8.28 8.70 1sb3D1 THR 196 HA 0.09 0.14 0.91 -0.75 4.39 4.78 1sb3D1 THR 196 HB 0.15 0.04 0.06 -0.04 4.32 4.52 1sb3D1 THR 196 HG23 0.03 0.03 -0.18 -0.04 1.22 1.05 1sb3D1 LEU 197 H 0.04 0.82 0.38 -0.55 8.37 9.06 1sb3D1 LEU 197 HA 0.03 0.16 1.00 -0.75 4.35 4.79 1sb3D1 LEU 197 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 1sb3D1 LEU 197 HB3 0.03 -0.07 0.26 -0.04 1.64 1.81 1sb3D1 LEU 197 HG 0.02 -0.02 -0.28 -0.04 1.64 1.32 1sb3D1 LEU 197 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 1sb3D1 LEU 197 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1sb3D1 ALA 198 H 0.03 0.80 0.29 -0.55 8.40 8.97 1sb3D1 ALA 198 HA 0.02 0.26 1.11 -0.75 4.34 4.98 1sb3D1 ALA 198 HB3 0.03 -0.00 -0.15 -0.04 1.41 1.24 1sb3D1 GLU 199 H 0.03 0.75 0.29 -0.55 8.60 9.12 1sb3D1 GLU 199 HA 0.05 0.14 0.96 -0.75 4.29 4.69 1sb3D1 GLU 199 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.95 1sb3D1 GLU 199 HB3 0.01 -0.00 0.17 -0.04 1.99 2.12 1sb3D1 GLU 199 HG2 -0.01 0.06 -0.52 -0.04 2.34 1.83 1sb3D1 GLU 199 HG3 0.01 0.00 -0.15 -0.04 2.34 2.16 1sb3D1 TYR 200 H 0.14 0.69 0.12 -0.55 8.29 8.69 1sb3D1 TYR 200 HA -0.01 0.21 0.98 -0.75 4.56 4.99 1sb3D1 TYR 200 HB2 -0.00 -0.11 -0.21 -0.04 3.06 2.70 1sb3D1 TYR 200 HB3 -0.00 0.21 -0.11 -0.04 2.98 3.04 1sb3D1 TYR 200 HD2 -0.00 -0.04 -0.22 -0.04 7.15 6.85 1sb3D1 TYR 200 HE2 -0.00 0.02 -0.16 -0.04 6.85 6.67 1sb3D1 ASP 201 H -0.49 0.79 0.27 -0.55 8.40 8.42 1sb3D1 ASP 201 HA -0.19 0.19 0.73 -0.75 4.63 4.61 1sb3D1 ASP 201 HB2 -0.13 0.05 -0.02 -0.04 2.71 2.57 1sb3D1 ASP 201 HB3 -0.23 0.00 0.21 -0.04 2.70 2.65 1sb3D1 PRO 202 HA -0.22 0.09 0.45 -0.51 4.44 4.25 1sb3D1 PRO 202 HB2 0.07 0.03 0.05 -0.04 2.28 2.39 1sb3D1 PRO 202 HB3 0.23 0.08 0.09 -0.04 2.02 2.39 1sb3D1 PRO 202 HG2 -0.01 -0.07 0.07 -0.04 2.03 1.98 1sb3D1 PRO 202 HG3 0.05 0.30 0.16 -0.04 2.03 2.49 1sb3D1 PRO 202 HD2 -0.08 -0.02 0.24 -0.04 3.68 3.78 1sb3D1 PRO 202 HD3 -0.03 0.41 -0.03 -0.04 3.65 3.95 1sb3D1 VAL 203 H -0.10 0.08 -0.22 -0.55 8.24 7.46 1sb3D1 VAL 203 HA -0.03 0.12 0.40 -0.75 4.13 3.87 1sb3D1 VAL 203 HB -0.05 -0.06 0.02 -0.04 2.12 1.99 1sb3D1 VAL 203 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 1sb3D1 VAL 203 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1sb3D1 ARG 204 H -0.12 0.03 -0.22 -0.55 8.46 7.60 1sb3D1 ARG 204 HA -0.04 0.23 0.82 -0.75 4.34 4.60 1sb3D1 ARG 204 HB2 -0.09 -0.01 -0.07 -0.04 1.90 1.68 1sb3D1 ARG 204 HB3 -0.04 0.04 0.02 -0.04 1.80 1.77 1sb3D1 ARG 204 HG2 -0.03 0.05 -0.13 -0.04 1.67 1.51 1sb3D1 ARG 204 HG3 -0.06 -0.11 -0.11 -0.04 1.67 1.35 1sb3D1 ARG 204 HD2 -0.05 -0.01 -0.06 -0.04 3.22 3.05 1sb3D1 ARG 204 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.12 1sb3D1 ASP 205 H -0.19 0.18 -0.14 -0.55 8.40 7.70 1sb3D1 ASP 205 HA -0.18 0.02 0.29 -0.75 4.63 4.00 1sb3D1 ASP 205 HB2 0.07 0.02 -0.05 -0.04 2.71 2.71 1sb3D1 ASP 205 HB3 0.02 0.15 0.12 -0.04 2.70 2.95 1sb3D1 MET 206 H -0.35 0.25 0.15 -0.55 8.47 7.98 1sb3D1 MET 206 HA -0.01 0.32 0.91 -0.75 4.52 4.99 1sb3D1 MET 206 HB2 -0.10 -0.15 -0.04 -0.04 2.15 1.82 1sb3D1 MET 206 HB3 -0.04 0.05 -0.05 -0.04 2.03 1.95 1sb3D1 MET 206 HG2 -0.06 -0.00 -0.67 -0.04 2.63 1.85 1sb3D1 MET 206 HG3 -0.05 -0.09 -0.14 -0.04 2.56 2.24 1sb3D1 MET 206 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.95 1sb3D1 LEU 207 H 0.02 0.87 0.37 -0.55 8.37 9.08 1sb3D1 LEU 207 HA 0.06 0.28 1.12 -0.75 4.35 5.07 1sb3D1 LEU 207 HB2 0.24 0.03 -0.19 -0.04 1.64 1.68 1sb3D1 LEU 207 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 1sb3D1 LEU 207 HG 0.01 -0.07 -0.39 -0.04 1.64 1.15 1sb3D1 LEU 207 HD13 0.11 0.02 -0.25 -0.04 0.93 0.77 1sb3D1 LEU 207 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 1sb3D1 THR 208 H 0.01 0.64 0.28 -0.55 8.28 8.67 1sb3D1 THR 208 HA -0.04 0.23 1.10 -0.75 4.39 4.92 1sb3D1 THR 208 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1sb3D1 THR 208 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 1sb3D1 LEU 209 H -0.05 0.68 0.41 -0.55 8.37 8.86 1sb3D1 LEU 209 HA -0.01 0.42 1.32 -0.75 4.35 5.33 1sb3D1 LEU 209 HB2 -0.06 -0.11 0.08 -0.04 1.64 1.51 1sb3D1 LEU 209 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.50 1sb3D1 LEU 209 HG -0.05 0.02 -0.23 -0.04 1.64 1.33 1sb3D1 LEU 209 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1sb3D1 LEU 209 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1sb3D1 ASN 210 H 0.01 0.69 0.39 -0.55 8.53 9.07 1sb3D1 ASN 210 HA -0.00 0.41 0.93 -0.75 4.76 5.34 1sb3D1 ASN 210 HB2 0.02 0.02 0.22 -0.04 2.88 3.10 1sb3D1 ASN 210 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 1sb3D1 ASN 210 HD21 -0.00 -0.01 -0.13 -0.04 7.03 6.85 1sb3D1 ASN 210 HD22 0.00 0.02 -0.19 -0.04 7.74 7.54 1sb3D1 THR 211 H 0.00 0.45 0.35 -0.55 8.28 8.53 1sb3D1 THR 211 HA 0.06 0.21 1.02 -0.75 4.39 4.93 1sb3D1 THR 211 HB 0.01 0.05 -0.32 -0.04 4.32 4.01 1sb3D1 THR 211 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.98 1sb3D1 THR 212 H 0.13 0.50 0.29 -0.55 8.28 8.65 1sb3D1 THR 212 HA 0.02 0.11 0.64 -0.75 4.39 4.42 1sb3D1 THR 212 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1sb3D1 THR 212 HG23 0.05 0.08 0.09 -0.04 1.22 1.40 1sb3D1 THR 213 H -0.01 0.50 0.18 -0.55 8.28 8.40 1sb3D1 THR 213 HA -0.03 0.22 1.03 -0.75 4.39 4.86 1sb3D1 THR 213 HB -0.04 0.04 -0.27 -0.04 4.32 4.02 1sb3D1 THR 213 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 1sb3D1 GLN 214 H -0.03 0.70 0.28 -0.55 8.47 8.87 1sb3D1 GLN 214 HA -0.05 0.14 0.74 -0.75 4.36 4.43 1sb3D1 GLN 214 HB2 0.00 0.17 -0.18 -0.04 2.15 2.10 1sb3D1 GLN 214 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.05 1sb3D1 GLN 214 HG2 -0.10 -0.01 -0.09 -0.04 2.40 2.16 1sb3D1 GLN 214 HG3 -0.09 0.06 -0.14 -0.04 2.39 2.18 1sb3D1 GLN 214 HE21 -0.02 -0.14 0.01 -0.04 6.97 6.77 1sb3D1 GLN 214 HE22 -0.03 0.18 0.10 -0.04 7.69 7.90 1sb3D1 VAL 215 H -0.02 0.13 -0.11 -0.55 8.24 7.69 1sb3D1 VAL 215 HA -0.07 0.15 0.88 -0.75 4.13 4.33 1sb3D1 VAL 215 HB -0.42 -0.05 0.10 -0.04 2.12 1.71 1sb3D1 VAL 215 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1sb3D1 VAL 215 HG23 0.10 0.06 -0.26 -0.04 0.95 0.81 1sb3D1 PRO 216 HA 0.01 0.04 0.27 -0.51 4.44 4.26 1sb3D1 PRO 216 HB2 0.05 0.09 -0.13 -0.04 2.28 2.24 1sb3D1 PRO 216 HB3 0.00 0.08 -0.09 -0.04 2.02 1.97 1sb3D1 PRO 216 HG2 0.02 0.05 0.02 -0.04 2.03 2.07 1sb3D1 PRO 216 HG3 -0.01 0.12 -0.01 -0.04 2.03 2.09 1sb3D1 PRO 216 HD2 -0.02 0.12 -0.10 -0.04 3.68 3.64 1sb3D1 PRO 216 HD3 -0.02 0.19 -0.25 -0.04 3.65 3.53 1sb3D1 TYR 217 H 0.11 0.13 -0.34 -0.55 8.29 7.64 1sb3D1 TYR 217 HA 0.04 0.12 0.43 -0.75 4.56 4.39 1sb3D1 TYR 217 HB2 -0.02 0.04 0.09 -0.04 3.06 3.13 1sb3D1 TYR 217 HB3 -0.10 -0.02 0.06 -0.04 2.98 2.88 1sb3D1 TYR 217 HD2 0.00 0.02 0.00 -0.04 7.15 7.14 1sb3D1 TYR 217 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1sb3D1 TYR 218 H 0.01 0.12 -0.16 -0.55 8.29 7.71 1sb3D1 TYR 218 HA -0.33 0.10 0.37 -0.75 4.56 3.95 1sb3D1 TYR 218 HB2 -0.03 0.04 0.03 -0.04 3.06 3.06 1sb3D1 TYR 218 HB3 -0.07 -0.05 -0.01 -0.04 2.98 2.80 1sb3D1 TYR 218 HD2 -0.16 -0.03 -0.07 -0.04 7.15 6.86 1sb3D1 TYR 218 HE2 0.08 -0.01 0.07 -0.04 6.85 6.94 1sb3D1 VAL 219 H 0.05 0.41 -0.24 -0.55 8.24 7.92 1sb3D1 VAL 219 HA -0.07 -0.02 0.34 -0.75 4.13 3.63 1sb3D1 VAL 219 HB -0.01 0.10 0.02 -0.04 2.12 2.19 1sb3D1 VAL 219 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.64 1sb3D1 VAL 219 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1sb3D1 HIS 220 H 0.11 0.52 -0.27 -0.55 8.41 8.22 1sb3D1 HIS 220 HA -0.03 0.01 0.26 -0.75 4.63 4.12 1sb3D1 HIS 220 HB2 0.03 0.11 0.19 -0.04 3.26 3.55 1sb3D1 HIS 220 HB3 0.00 0.09 0.13 -0.04 3.20 3.38 1sb3D1 HIS 220 HD2 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1sb3D1 HIS 220 HE1 0.01 0.10 0.06 -0.04 7.75 7.88 1sb3D1 LEU 221 H -0.07 0.43 -0.17 -0.55 8.37 8.01 1sb3D1 LEU 221 HA -0.06 0.04 0.41 -0.75 4.35 3.99 1sb3D1 LEU 221 HB2 -0.24 0.06 0.16 -0.04 1.64 1.58 1sb3D1 LEU 221 HB3 -0.22 -0.00 -0.00 -0.04 1.64 1.38 1sb3D1 LEU 221 HG -0.59 0.16 0.03 -0.04 1.64 1.19 1sb3D1 LEU 221 HD13 -1.00 -0.03 -0.06 -0.04 0.93 -0.20 1sb3D1 LEU 221 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.61 1sb3D1 LYS 222 H -0.07 0.60 -0.05 -0.55 8.42 8.34 1sb3D1 LYS 222 HA -0.04 0.10 0.45 -0.75 4.32 4.07 1sb3D1 LYS 222 HB2 -0.16 -0.03 0.01 -0.04 1.87 1.65 1sb3D1 LYS 222 HB3 -0.17 0.01 -0.05 -0.04 1.79 1.54 1sb3D1 LYS 222 HG2 -0.08 0.13 0.01 -0.04 1.46 1.49 1sb3D1 LYS 222 HG3 -0.06 -0.09 -0.08 -0.04 1.46 1.19 1sb3D1 LYS 222 HD2 0.03 0.04 -0.01 -0.04 1.69 1.70 1sb3D1 LYS 222 HD3 -0.05 -0.03 -0.22 -0.04 1.68 1.34 1sb3D1 LYS 222 HE2 -0.12 -0.08 -0.03 -0.04 2.99 2.72 1sb3D1 LYS 222 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.83 1sb3D1 VAL 223 H -0.06 0.70 -0.15 -0.55 8.24 8.17 1sb3D1 VAL 223 HA -0.08 0.02 0.41 -0.75 4.13 3.73 1sb3D1 VAL 223 HB -0.06 0.11 0.03 -0.04 2.12 2.15 1sb3D1 VAL 223 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 1sb3D1 VAL 223 HG23 -0.11 -0.03 -0.12 -0.04 0.95 0.65 1sb3D1 ALA 224 H 0.01 0.45 -0.21 -0.55 8.40 8.11 1sb3D1 ALA 224 HA 0.02 0.06 0.31 -0.75 4.34 3.97 1sb3D1 ALA 224 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1sb3D1 ALA 225 H -0.00 0.50 -0.12 -0.55 8.40 8.23 1sb3D1 ALA 225 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1sb3D1 ALA 225 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1sb3D1 CYS 226 H -0.00 0.66 -0.11 -0.55 8.50 8.51 1sb3D1 CYS 226 HA 0.06 0.10 0.48 -0.75 4.58 4.46 1sb3D1 CYS 226 HB2 -0.03 0.02 0.09 -0.04 2.97 3.01 1sb3D1 CYS 226 HB3 0.05 -0.07 0.00 -0.04 2.97 2.91 1sb3D1 LEU 227 H -0.00 0.53 -0.25 -0.55 8.37 8.10 1sb3D1 LEU 227 HA -0.00 0.16 0.71 -0.75 4.35 4.47 1sb3D1 LEU 227 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 1sb3D1 LEU 227 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 1sb3D1 LEU 227 HG -0.03 0.04 -0.02 -0.04 1.64 1.58 1sb3D1 LEU 227 HD13 -0.04 -0.05 -0.24 -0.04 0.93 0.56 1sb3D1 LEU 227 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 1sb3D1 GLN 228 H 0.02 0.17 -0.63 -0.55 8.47 7.48 1sb3D1 GLN 228 HA 0.02 -0.00 0.30 -0.75 4.36 3.92 1sb3D1 GLN 228 HB2 0.01 0.16 -0.09 -0.04 2.15 2.20 1sb3D1 GLN 228 HB3 0.02 -0.12 0.18 -0.04 2.02 2.06 1sb3D1 GLN 228 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1sb3D1 GLN 228 HG3 0.03 0.10 -0.21 -0.04 2.39 2.27 1sb3D1 GLN 228 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1sb3D1 GLN 228 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1sb3D1 MET 229 H 0.02 0.61 -0.00 -0.55 8.47 8.55 1sb3D1 MET 229 HA 0.03 0.11 0.76 -0.75 4.52 4.67 1sb3D1 MET 229 HB2 0.02 0.10 -0.30 -0.04 2.15 1.92 1sb3D1 MET 229 HB3 0.03 -0.08 -0.12 -0.04 2.03 1.81 1sb3D1 MET 229 HG2 0.05 0.01 -0.15 -0.04 2.63 2.51 1sb3D1 MET 229 HG3 0.06 0.04 -0.05 -0.04 2.56 2.57 1sb3D1 MET 229 HE3 0.19 0.02 -0.26 -0.04 2.10 2.00 1sb3D1 ASP 230 H 0.03 0.17 0.08 -0.55 8.40 8.13 1sb3D1 ASP 230 HA 0.03 0.06 0.36 -0.75 4.63 4.31 1sb3D1 ASP 230 HB2 0.02 0.09 0.11 -0.04 2.71 2.90 1sb3D1 ASP 230 HB3 0.03 0.03 0.07 -0.04 2.70 2.78 1sb3D1 SER 231 H 0.04 0.14 0.18 -0.55 8.46 8.28 1sb3D1 SER 231 HA 0.15 0.13 0.38 -0.75 4.49 4.39 1sb3D1 SER 231 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1sb3D1 SER 231 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1sb3D1 ALA 232 H 0.05 0.04 -0.36 -0.55 8.40 7.58 1sb3D1 ALA 232 HA 0.06 0.14 0.48 -0.75 4.34 4.27 1sb3D1 ALA 232 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 1sb3D1 ARG 233 H 0.06 0.43 -0.51 -0.55 8.46 7.89 1sb3D1 ARG 233 HA 0.02 0.17 0.80 -0.75 4.34 4.57 1sb3D1 ARG 233 HB2 0.05 0.12 0.02 -0.04 1.90 2.04 1sb3D1 ARG 233 HB3 0.04 0.07 0.23 -0.04 1.80 2.10 1sb3D1 ARG 233 HG2 0.02 0.08 0.03 -0.04 1.67 1.76 1sb3D1 ARG 233 HG3 0.03 -0.19 -0.13 -0.04 1.67 1.34 1sb3D1 ARG 233 HD2 0.05 -0.17 0.06 -0.04 3.22 3.12 1sb3D1 ARG 233 HD3 0.05 0.30 0.14 -0.04 3.22 3.66 1sb3D1 ILE 234 H 0.08 0.34 -0.25 -0.55 8.25 7.87 1sb3D1 ILE 234 HA -0.04 0.31 1.03 -0.75 4.18 4.72 1sb3D1 ILE 234 HB -0.02 0.06 0.09 -0.04 1.89 1.97 1sb3D1 ILE 234 HG12 -0.00 0.01 -0.21 -0.04 1.49 1.25 1sb3D1 ILE 234 HG13 0.03 0.01 -0.38 -0.04 1.21 0.83 1sb3D1 ILE 234 HG23 -0.33 -0.04 -0.20 -0.04 0.93 0.32 1sb3D1 ILE 234 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 1sb3D1 ARG 235 H -0.10 0.66 0.37 -0.55 8.46 8.84 1sb3D1 ARG 235 HA -0.04 0.12 0.85 -0.75 4.34 4.51 1sb3D1 ARG 235 HB2 -0.01 0.11 -0.14 -0.04 1.90 1.82 1sb3D1 ARG 235 HB3 -0.03 0.02 0.11 -0.04 1.80 1.86 1sb3D1 ARG 235 HG2 -0.02 -0.04 -0.32 -0.04 1.67 1.26 1sb3D1 ARG 235 HG3 0.01 -0.12 -0.06 -0.04 1.67 1.46 1sb3D1 ARG 235 HD2 -0.00 0.08 -0.10 -0.04 3.22 3.16 1sb3D1 ARG 235 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1sb3D1 VAL 236 H -0.06 0.14 0.14 -0.55 8.24 7.91 1sb3D1 VAL 236 HA -0.08 0.28 1.14 -0.75 4.13 4.72 1sb3D1 VAL 236 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 1sb3D1 VAL 236 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1sb3D1 VAL 236 HG23 -0.29 0.01 -0.24 -0.04 0.95 0.39 1sb3D1 ILE 237 H -0.03 0.88 0.42 -0.55 8.25 8.97 1sb3D1 ILE 237 HA -0.02 0.22 1.15 -0.75 4.18 4.78 1sb3D1 ILE 237 HB -0.02 0.05 0.18 -0.04 1.89 2.06 1sb3D1 ILE 237 HG12 -0.01 -0.06 0.00 -0.04 1.49 1.38 1sb3D1 ILE 237 HG13 -0.02 -0.12 -0.43 -0.04 1.21 0.60 1sb3D1 ILE 237 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 1sb3D1 ILE 237 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1sb3D1 LYS 238 H -0.04 0.64 0.32 -0.55 8.42 8.79 1sb3D1 LYS 238 HA -0.03 0.13 1.06 -0.75 4.32 4.73 1sb3D1 LYS 238 HB2 -0.04 -0.14 0.12 -0.04 1.87 1.78 1sb3D1 LYS 238 HB3 -0.06 -0.03 0.27 -0.04 1.79 1.93 1sb3D1 LYS 238 HG2 -0.07 0.36 -0.16 -0.04 1.46 1.56 1sb3D1 LYS 238 HG3 -0.04 -0.03 0.19 -0.04 1.46 1.54 1sb3D1 LYS 238 HD2 -0.07 -0.10 0.00 -0.04 1.69 1.49 1sb3D1 LYS 238 HD3 -0.06 -0.07 0.08 -0.04 1.68 1.59 1sb3D1 LYS 238 HE2 -0.10 -0.39 0.03 -0.04 2.99 2.48 1sb3D1 LYS 238 HE3 -0.10 0.05 0.06 -0.04 2.99 2.96 1sb3D1 PRO 239 HA -0.09 0.11 0.53 -0.51 4.44 4.49 1sb3D1 PRO 239 HB2 0.02 0.18 0.20 -0.04 2.28 2.64 1sb3D1 PRO 239 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1sb3D1 PRO 239 HG2 0.03 0.14 -0.07 -0.04 2.03 2.09 1sb3D1 PRO 239 HG3 0.04 -0.03 -0.10 -0.04 2.03 1.90 1sb3D1 PRO 239 HD2 -0.00 0.15 0.18 -0.04 3.68 3.97 1sb3D1 PRO 239 HD3 -0.00 0.12 0.14 -0.04 3.65 3.87 1sb3D1 PHE 240 H 0.07 0.40 0.20 -0.55 8.34 8.45 1sb3D1 PHE 240 HA -0.21 0.01 0.46 -0.75 4.62 4.13 1sb3D1 PHE 240 HB2 -0.85 0.14 -0.30 -0.04 3.15 2.10 1sb3D1 PHE 240 HB3 -1.19 -0.03 -0.22 -0.04 3.06 1.58 1sb3D1 PHE 240 HD2 -0.22 0.05 0.00 -0.04 7.28 7.07 1sb3D1 PHE 240 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.25 1sb3D1 PHE 240 HZ -0.07 -0.00 0.01 -0.04 7.32 7.21 1sb3D1 LEU 241 H 0.02 0.14 0.16 -0.55 8.37 8.14 1sb3D1 LEU 241 HA 0.19 0.14 0.89 -0.75 4.35 4.81 1sb3D1 LEU 241 HB2 -0.02 0.19 -0.06 -0.04 1.64 1.70 1sb3D1 LEU 241 HB3 -0.02 -0.13 0.15 -0.04 1.64 1.60 1sb3D1 LEU 241 HG -0.04 0.10 -0.27 -0.04 1.64 1.39 1sb3D1 LEU 241 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.85 1sb3D1 LEU 241 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.49 1sb3D1 GLY 242 H 0.19 0.19 0.04 -0.55 8.43 8.30 1sb3D1 GLY 242 HA2 0.17 0.12 0.45 -0.51 4.01 4.24 1sb3D1 GLY 242 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1sb3D1 GLY 243 H -0.01 0.42 -0.21 -0.55 8.43 8.08 1sb3D1 GLY 243 HA2 -0.32 0.12 0.42 -0.51 4.01 3.72 1sb3D1 GLY 243 HA3 -0.21 0.09 0.52 -0.51 4.01 3.90 1sb3D1 GLY 244 H -1.13 0.04 0.15 -0.55 8.43 6.95 1sb3D1 GLY 244 HA2 -0.24 0.23 0.45 -0.51 4.01 3.94 1sb3D1 GLY 244 HA3 -0.24 -0.02 0.29 -0.51 4.01 3.53 1sb3D1 PHE 245 H -0.57 0.11 0.17 -0.55 8.34 7.50 1sb3D1 PHE 245 HA 0.04 0.01 0.37 -0.75 4.62 4.28 1sb3D1 PHE 245 HB2 0.20 0.20 0.03 -0.04 3.15 3.55 1sb3D1 PHE 245 HB3 0.09 0.00 0.24 -0.04 3.06 3.36 1sb3D1 PHE 245 HD2 0.12 0.04 -0.16 -0.04 7.28 7.24 1sb3D1 PHE 245 HE2 0.11 0.04 0.01 -0.04 7.38 7.50 1sb3D1 PHE 245 HZ 0.08 0.07 0.02 -0.04 7.32 7.46 1sb3D1 GLY 246 H -0.02 -0.03 -0.47 -0.55 8.43 7.36 1sb3D1 GLY 246 HA2 -0.01 -0.10 0.25 -0.51 4.01 3.64 1sb3D1 GLY 246 HA3 0.07 0.31 0.73 -0.51 4.01 4.61 1sb3D1 ALA 247 H -0.35 0.45 -0.14 -0.55 8.40 7.82 1sb3D1 ALA 247 HA -0.44 0.27 0.35 -0.75 4.34 3.77 1sb3D1 ALA 247 HB3 -0.59 -0.01 0.11 -0.04 1.41 0.88 1sb3D1 ARG 248 H -0.11 -0.09 -0.36 -0.55 8.46 7.34 1sb3D1 ARG 248 HA -0.01 0.36 0.90 -0.75 4.34 4.83 1sb3D1 ARG 248 HB2 -0.11 -0.12 0.06 -0.04 1.90 1.69 1sb3D1 ARG 248 HB3 -0.05 -0.04 0.32 -0.04 1.80 1.99 1sb3D1 ARG 248 HG2 -0.04 0.15 0.01 -0.04 1.67 1.75 1sb3D1 ARG 248 HG3 -0.16 -0.12 -0.22 -0.04 1.67 1.13 1sb3D1 ARG 248 HD2 -0.47 -0.03 0.06 -0.04 3.22 2.73 1sb3D1 ARG 248 HD3 -0.19 -0.07 -0.19 -0.04 3.22 2.72 1sb3D1 THR 249 H 0.05 0.62 -0.31 -0.55 8.28 8.10 1sb3D1 THR 249 HA 0.10 0.05 0.73 -0.75 4.39 4.52 1sb3D1 THR 249 HB 0.21 -0.03 0.12 -0.04 4.32 4.58 1sb3D1 THR 249 HG23 0.08 -0.07 -0.08 -0.04 1.22 1.10 1sb3D1 GLU 250 H 0.10 0.27 -0.28 -0.55 8.60 8.14 1sb3D1 GLU 250 HA 0.16 0.13 0.58 -0.75 4.29 4.41 1sb3D1 GLU 250 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1sb3D1 GLU 250 HB3 0.07 -0.01 -0.06 -0.04 1.99 1.95 1sb3D1 GLU 250 HG2 0.14 -0.00 -0.03 -0.04 2.34 2.41 1sb3D1 GLU 250 HG3 0.09 0.09 -0.27 -0.04 2.34 2.20 1sb3D1 ALA 251 H 0.02 0.15 -0.03 -0.55 8.40 7.99 1sb3D1 ALA 251 HA -0.12 -0.02 0.42 -0.75 4.34 3.87 1sb3D1 ALA 251 HB3 -0.16 0.03 -0.13 -0.04 1.41 1.10 1sb3D1 LEU 252 H -0.35 0.07 0.14 -0.55 8.37 7.68 1sb3D1 LEU 252 HA -0.15 0.23 0.67 -0.75 4.35 4.34 1sb3D1 LEU 252 HB2 -0.94 -0.08 0.08 -0.04 1.64 0.65 1sb3D1 LEU 252 HB3 -0.63 -0.04 0.03 -0.04 1.64 0.97 1sb3D1 LEU 252 HG -0.10 0.18 -0.09 -0.04 1.64 1.60 1sb3D1 LEU 252 HD13 0.13 0.03 0.03 -0.04 0.93 1.08 1sb3D1 LEU 252 HD23 0.08 0.05 -0.02 -0.04 0.89 0.96 1sb3D1 HIS 253 H -0.06 0.26 0.10 -0.55 8.41 8.17 1sb3D1 HIS 253 HA -0.30 0.09 0.27 -0.75 4.63 3.94 1sb3D1 HIS 253 HB2 0.12 0.20 0.06 -0.04 3.26 3.60 1sb3D1 HIS 253 HB3 0.27 0.09 0.08 -0.04 3.20 3.59 1sb3D1 HIS 253 HD2 0.20 0.01 -0.16 -0.04 6.97 6.97 1sb3D1 HIS 253 HE1 0.30 0.08 -0.01 -0.04 7.75 8.07 1sb3D1 PHE 254 H -0.72 0.12 -0.20 -0.55 8.34 6.99 1sb3D1 PHE 254 HA 0.06 0.13 0.25 -0.75 4.62 4.30 1sb3D1 PHE 254 HB2 -0.01 0.06 -0.09 -0.04 3.15 3.07 1sb3D1 PHE 254 HB3 -0.03 0.05 -0.02 -0.04 3.06 3.02 1sb3D1 PHE 254 HD2 -0.24 0.05 -0.24 -0.04 7.28 6.80 1sb3D1 PHE 254 HE2 -0.08 0.06 -0.07 -0.04 7.38 7.25 1sb3D1 PHE 254 HZ -0.06 0.09 0.03 -0.04 7.32 7.33 1sb3D1 GLU 255 H -0.87 0.26 -0.42 -0.55 8.60 7.03 1sb3D1 GLU 255 HA -0.07 0.06 0.36 -0.75 4.29 3.88 1sb3D1 GLU 255 HB2 -0.34 0.09 -0.01 -0.04 2.09 1.79 1sb3D1 GLU 255 HB3 -0.18 -0.01 -0.04 -0.04 1.99 1.72 1sb3D1 GLU 255 HG2 -0.37 0.01 -0.08 -0.04 2.34 1.86 1sb3D1 GLU 255 HG3 -1.19 -0.03 -0.00 -0.04 2.34 1.07 1sb3D1 ILE 256 H -0.28 0.30 -0.18 -0.55 8.25 7.54 1sb3D1 ILE 256 HA -0.12 0.05 0.35 -0.75 4.18 3.70 1sb3D1 ILE 256 HB -0.20 0.08 0.03 -0.04 1.89 1.76 1sb3D1 ILE 256 HG12 -0.25 0.02 -0.25 -0.04 1.49 0.97 1sb3D1 ILE 256 HG13 -0.36 -0.10 -0.15 -0.04 1.21 0.55 1sb3D1 ILE 256 HG23 -0.07 0.03 -0.18 -0.04 0.93 0.66 1sb3D1 ILE 256 HD13 -0.85 0.00 -0.26 -0.04 0.88 -0.28 1sb3D1 ILE 257 H -0.02 0.67 -0.11 -0.55 8.25 8.23 1sb3D1 ILE 257 HA 0.02 0.07 0.25 -0.75 4.18 3.77 1sb3D1 ILE 257 HB 0.11 -0.02 -0.03 -0.04 1.89 1.92 1sb3D1 ILE 257 HG12 0.08 -0.02 -0.24 -0.04 1.49 1.28 1sb3D1 ILE 257 HG13 0.09 0.07 -0.06 -0.04 1.21 1.28 1sb3D1 ILE 257 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.65 1sb3D1 ILE 257 HD13 0.21 0.04 -0.18 -0.04 0.88 0.91 1sb3D1 ALA 258 H 0.03 0.52 -0.35 -0.55 8.40 8.06 1sb3D1 ALA 258 HA 0.04 -0.01 0.31 -0.75 4.34 3.93 1sb3D1 ALA 258 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1sb3D1 GLY 259 H -0.02 0.40 -0.34 -0.55 8.43 7.93 1sb3D1 GLY 259 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 1sb3D1 GLY 259 HA3 -0.03 0.07 0.19 -0.51 4.01 3.74 1sb3D1 LEU 260 H -0.02 0.53 -0.23 -0.55 8.37 8.10 1sb3D1 LEU 260 HA -0.06 0.07 0.30 -0.75 4.35 3.91 1sb3D1 LEU 260 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.61 1sb3D1 LEU 260 HB3 -0.00 0.05 0.05 -0.04 1.64 1.70 1sb3D1 LEU 260 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 1sb3D1 LEU 260 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.83 1sb3D1 LEU 260 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.62 1sb3D1 LEU 261 H -0.01 0.65 -0.26 -0.55 8.37 8.21 1sb3D1 LEU 261 HA -0.02 0.00 0.22 -0.75 4.35 3.81 1sb3D1 LEU 261 HB2 0.02 0.11 0.02 -0.04 1.64 1.74 1sb3D1 LEU 261 HB3 0.01 -0.06 -0.22 -0.04 1.64 1.32 1sb3D1 LEU 261 HG 0.02 0.11 -0.16 -0.04 1.64 1.57 1sb3D1 LEU 261 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.69 1sb3D1 LEU 261 HD23 0.01 -0.03 -0.42 -0.04 0.89 0.42 1sb3D1 ALA 262 H -0.01 0.60 -0.21 -0.55 8.40 8.24 1sb3D1 ALA 262 HA 0.03 -0.04 0.17 -0.75 4.34 3.75 1sb3D1 ALA 262 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1sb3D1 ARG 263 H -0.16 0.57 -0.25 -0.55 8.46 8.07 1sb3D1 ARG 263 HA -1.18 -0.02 0.35 -0.75 4.34 2.74 1sb3D1 ARG 263 HB2 -0.51 -0.02 0.03 -0.04 1.90 1.36 1sb3D1 ARG 263 HB3 -0.28 0.12 0.09 -0.04 1.80 1.70 1sb3D1 ARG 263 HG2 -0.35 0.02 -0.23 -0.04 1.67 1.06 1sb3D1 ARG 263 HG3 -1.17 -0.07 -0.03 -0.04 1.67 0.36 1sb3D1 ARG 263 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1sb3D1 ARG 263 HD3 -0.25 -0.04 -0.09 -0.04 3.22 2.80 1sb3D1 LYS 264 H -0.12 0.59 -0.13 -0.55 8.42 8.20 1sb3D1 LYS 264 HA -0.08 0.02 0.35 -0.75 4.32 3.86 1sb3D1 LYS 264 HB2 -0.05 0.05 0.06 -0.04 1.87 1.88 1sb3D1 LYS 264 HB3 -0.03 0.00 0.04 -0.04 1.79 1.76 1sb3D1 LYS 264 HG2 -0.02 -0.11 -0.08 -0.04 1.46 1.21 1sb3D1 LYS 264 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.40 1sb3D1 LYS 264 HD2 -0.03 0.03 0.05 -0.04 1.69 1.70 1sb3D1 LYS 264 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 1sb3D1 LYS 264 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.99 1sb3D1 LYS 264 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 1sb3D1 ALA 265 H -0.03 0.61 -0.28 -0.55 8.40 8.16 1sb3D1 ALA 265 HA 0.01 0.14 0.42 -0.75 4.34 4.16 1sb3D1 ALA 265 HB3 0.02 -0.06 -0.08 -0.04 1.41 1.25 1sb3D1 LYS 266 H 0.01 0.34 -0.61 -0.55 8.42 7.61 1sb3D1 LYS 266 HA 0.33 -0.01 0.31 -0.75 4.32 4.20 1sb3D1 LYS 266 HB2 0.07 0.16 -0.01 -0.04 1.87 2.04 1sb3D1 LYS 266 HB3 0.12 -0.15 0.24 -0.04 1.79 1.95 1sb3D1 LYS 266 HG2 0.13 -0.00 0.04 -0.04 1.46 1.59 1sb3D1 LYS 266 HG3 0.04 0.18 -0.20 -0.04 1.46 1.43 1sb3D1 LYS 266 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1sb3D1 LYS 266 HD3 0.07 -0.09 0.03 -0.04 1.68 1.64 1sb3D1 LYS 266 HE2 0.04 -0.08 0.01 -0.04 2.99 2.92 1sb3D1 LYS 266 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 1sb3D1 GLY 267 H 0.13 0.42 -0.14 -0.55 8.43 8.30 1sb3D1 GLY 267 HA2 0.07 0.16 0.60 -0.51 4.01 4.33 1sb3D1 GLY 267 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 1sb3D1 THR 268 H 0.04 0.25 0.16 -0.55 8.28 8.17 1sb3D1 THR 268 HA 0.05 0.32 1.16 -0.75 4.39 5.17 1sb3D1 THR 268 HB 0.03 0.02 -0.07 -0.04 4.32 4.26 1sb3D1 THR 268 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.92 1sb3D1 VAL 269 H 0.04 0.74 0.38 -0.55 8.24 8.85 1sb3D1 VAL 269 HA 0.03 0.17 1.01 -0.75 4.13 4.59 1sb3D1 VAL 269 HB 0.03 0.04 0.07 -0.04 2.12 2.22 1sb3D1 VAL 269 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 1sb3D1 VAL 269 HG23 0.03 -0.01 -0.43 -0.04 0.95 0.49 1sb3D1 ARG 270 H 0.03 0.83 0.28 -0.55 8.46 9.05 1sb3D1 ARG 270 HA 0.03 0.13 0.99 -0.75 4.34 4.74 1sb3D1 ARG 270 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 1sb3D1 ARG 270 HB3 0.02 0.07 0.20 -0.04 1.80 2.05 1sb3D1 ARG 270 HG2 0.02 -0.11 -0.25 -0.04 1.67 1.29 1sb3D1 ARG 270 HG3 0.03 0.01 -0.04 -0.04 1.67 1.62 1sb3D1 ARG 270 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1sb3D1 ARG 270 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1sb3D1 LEU 271 H 0.05 0.74 0.28 -0.55 8.37 8.90 1sb3D1 LEU 271 HA 0.03 0.20 1.06 -0.75 4.35 4.88 1sb3D1 LEU 271 HB2 0.06 -0.00 -0.07 -0.04 1.64 1.59 1sb3D1 LEU 271 HB3 0.09 -0.03 0.19 -0.04 1.64 1.86 1sb3D1 LEU 271 HG 0.12 -0.10 -0.18 -0.04 1.64 1.43 1sb3D1 LEU 271 HD13 0.05 -0.00 -0.27 -0.04 0.93 0.67 1sb3D1 LEU 271 HD23 0.11 0.02 -0.15 -0.04 0.89 0.83 1sb3D1 LEU 272 H 0.01 0.25 0.15 -0.55 8.37 8.23 1sb3D1 LEU 272 HA -0.05 0.10 0.81 -0.75 4.35 4.45 1sb3D1 LEU 272 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1sb3D1 LEU 272 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1sb3D1 LEU 272 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 1sb3D1 LEU 272 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1sb3D1 LEU 272 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1sb3D1 GLN 273 H -0.11 0.53 0.26 -0.55 8.47 8.61 1sb3D1 GLN 273 HA -0.06 0.13 0.88 -0.75 4.36 4.55 1sb3D1 GLN 273 HB2 -0.25 0.07 0.09 -0.04 2.15 2.02 1sb3D1 GLN 273 HB3 -0.14 -0.06 -0.01 -0.04 2.02 1.77 1sb3D1 GLN 273 HG2 -0.43 0.04 -0.47 -0.04 2.40 1.50 1sb3D1 GLN 273 HG3 -0.88 -0.10 -0.18 -0.04 2.39 1.19 1sb3D1 GLN 273 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1sb3D1 GLN 273 HE22 -0.04 0.27 -0.29 -0.04 7.69 7.59 1sb3D1 THR 274 H -0.00 0.10 0.15 -0.55 8.28 7.98 1sb3D1 THR 274 HA -0.00 0.23 0.66 -0.75 4.39 4.52 1sb3D1 THR 274 HB 0.03 -0.03 0.22 -0.04 4.32 4.50 1sb3D1 THR 274 HG23 0.01 0.06 0.06 -0.04 1.22 1.31 1sb3D1 ARG 275 H 0.03 0.22 0.20 -0.55 8.46 8.35 1sb3D1 ARG 275 HA -0.02 0.12 0.43 -0.75 4.34 4.12 1sb3D1 ARG 275 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 1sb3D1 ARG 275 HB3 0.08 0.00 0.17 -0.04 1.80 2.02 1sb3D1 ARG 275 HG2 0.16 -0.02 -0.02 -0.04 1.67 1.75 1sb3D1 ARG 275 HG3 0.34 0.03 -0.28 -0.04 1.67 1.72 1sb3D1 ARG 275 HD2 -0.27 0.03 -0.09 -0.04 3.22 2.85 1sb3D1 ARG 275 HD3 -0.24 -0.11 0.06 -0.04 3.22 2.89 1sb3D1 GLU 276 H 0.09 0.09 -0.03 -0.55 8.60 8.20 1sb3D1 GLU 276 HA 0.24 0.14 0.44 -0.75 4.29 4.35 1sb3D1 GLU 276 HB2 0.05 0.15 0.17 -0.04 2.09 2.41 1sb3D1 GLU 276 HB3 0.06 -0.09 0.10 -0.04 1.99 2.02 1sb3D1 GLU 276 HG2 0.07 -0.01 -0.26 -0.04 2.34 2.11 1sb3D1 GLU 276 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 1sb3D1 GLU 277 H 0.07 0.01 -0.28 -0.55 8.60 7.84 1sb3D1 GLU 277 HA 0.13 0.14 0.43 -0.75 4.29 4.24 1sb3D1 GLU 277 HB2 0.02 -0.06 0.15 -0.04 2.09 2.16 1sb3D1 GLU 277 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1sb3D1 GLU 277 HG2 0.09 0.11 0.06 -0.04 2.34 2.56 1sb3D1 GLU 277 HG3 0.06 -0.07 0.08 -0.04 2.34 2.37 1sb3D1 THR 278 H 0.02 0.39 -0.35 -0.55 8.28 7.79 1sb3D1 THR 278 HA 0.02 0.01 0.52 -0.75 4.39 4.18 1sb3D1 THR 278 HB -0.15 0.15 0.16 -0.04 4.32 4.44 1sb3D1 THR 278 HG23 -0.14 0.01 -0.04 -0.04 1.22 1.01 1sb3D1 PHE 279 H 0.11 0.54 -0.07 -0.55 8.34 8.37 1sb3D1 PHE 279 HA 0.09 -0.04 0.47 -0.75 4.62 4.39 1sb3D1 PHE 279 HB2 -0.01 0.12 0.16 -0.04 3.15 3.39 1sb3D1 PHE 279 HB3 0.02 -0.03 -0.07 -0.04 3.06 2.93 1sb3D1 PHE 279 HD2 0.00 0.01 -0.15 -0.04 7.28 7.11 1sb3D1 PHE 279 HE2 -0.41 -0.10 -0.20 -0.04 7.38 6.64 1sb3D1 PHE 279 HZ -0.04 0.06 -0.11 -0.04 7.32 7.19 1sb3D1 ILE 280 H 0.23 0.30 -0.38 -0.55 8.25 7.84 1sb3D1 ILE 280 HA 0.28 0.06 0.45 -0.75 4.18 4.22 1sb3D1 ILE 280 HB 0.24 0.02 0.18 -0.04 1.89 2.29 1sb3D1 ILE 280 HG12 0.21 0.04 0.03 -0.04 1.49 1.73 1sb3D1 ILE 280 HG13 0.18 0.12 0.02 -0.04 1.21 1.48 1sb3D1 ILE 280 HG23 0.39 0.01 -0.08 -0.04 0.93 1.20 1sb3D1 ILE 280 HD13 0.13 -0.05 -0.06 -0.04 0.88 0.86 1sb3D1 ALA 281 H 0.25 0.38 -0.12 -0.55 8.40 8.37 1sb3D1 ALA 281 HA 0.44 -0.04 0.39 -0.75 4.34 4.38 1sb3D1 ALA 281 HB3 0.25 -0.00 0.10 -0.04 1.41 1.72 1sb3D1 HIS 282 H 0.29 0.26 -0.41 -0.55 8.41 8.00 1sb3D1 HIS 282 HA 0.21 -0.11 0.31 -0.75 4.63 4.28 1sb3D1 HIS 282 HB2 0.23 0.29 -0.11 -0.04 3.26 3.63 1sb3D1 HIS 282 HB3 0.16 0.19 -0.19 -0.04 3.20 3.32 1sb3D1 HIS 282 HD2 0.13 0.34 -0.46 -0.04 6.97 6.93 1sb3D1 HIS 282 HE1 0.08 0.19 -0.21 -0.04 7.75 7.76 1sb3D1 ARG 283 H 0.04 0.61 0.26 -0.55 8.46 8.82 1sb3D1 ARG 283 HA 0.02 0.10 -0.08 -0.75 4.34 3.63 1sb3D1 ARG 283 HB2 0.11 0.11 0.30 -0.04 1.90 2.37 1sb3D1 ARG 283 HB3 0.12 -0.25 0.12 -0.04 1.80 1.75 1sb3D1 ARG 283 HG2 0.16 0.23 -0.56 -0.04 1.67 1.46 1sb3D1 ARG 283 HG3 0.13 -0.10 -0.06 -0.04 1.67 1.60 1sb3D1 ARG 283 HD2 0.16 -0.21 -0.03 -0.04 3.22 3.09 1sb3D1 ARG 283 HD3 0.14 0.18 -0.14 -0.04 3.22 3.36 1sb3D1 GLY 284 H -1.76 0.11 -0.17 -0.55 8.43 6.06 1sb3D1 GLY 284 HA2 -0.51 0.09 0.37 -0.51 4.01 3.44 1sb3D1 GLY 284 HA3 -0.44 0.16 0.33 -0.51 4.01 3.56 1sb3D1 ARG 285 H -0.11 0.26 0.10 -0.55 8.46 8.16 1sb3D1 ARG 285 HA 0.01 0.12 0.54 -0.75 4.34 4.25 1sb3D1 ARG 285 HB2 -0.07 -0.07 0.04 -0.04 1.90 1.77 1sb3D1 ARG 285 HB3 0.01 -0.03 0.11 -0.04 1.80 1.86 1sb3D1 ARG 285 HG2 -0.01 0.19 -0.06 -0.04 1.67 1.75 1sb3D1 ARG 285 HG3 -0.03 -0.14 0.01 -0.04 1.67 1.47 1sb3D1 ARG 285 HD2 -0.06 0.14 -0.08 -0.04 3.22 3.18 1sb3D1 ARG 285 HD3 -0.11 -0.18 -0.06 -0.04 3.22 2.83 1sb3D1 PRO 286 HA 0.25 0.03 0.52 -0.51 4.44 4.73 1sb3D1 PRO 286 HB2 0.21 0.05 -0.02 -0.04 2.28 2.48 1sb3D1 PRO 286 HB3 0.17 0.02 0.10 -0.04 2.02 2.28 1sb3D1 PRO 286 HG2 0.10 0.01 -0.02 -0.04 2.03 2.08 1sb3D1 PRO 286 HG3 0.12 -0.02 -0.01 -0.04 2.03 2.09 1sb3D1 PRO 286 HD2 0.07 -0.05 0.21 -0.04 3.68 3.86 1sb3D1 PRO 286 HD3 0.10 0.25 0.28 -0.04 3.65 4.24 1sb3D1 TRP 287 H 0.41 0.11 0.28 -0.55 7.97 8.22 1sb3D1 TRP 287 HA 0.15 0.31 0.45 -0.75 4.62 4.77 1sb3D1 TRP 287 HB2 0.12 -0.08 0.25 -0.04 3.23 3.49 1sb3D1 TRP 287 HB3 0.11 -0.09 0.27 -0.04 3.23 3.48 1sb3D1 TRP 287 HD1 0.11 -0.07 0.07 -0.04 7.22 7.28 1sb3D1 TRP 287 HE1 0.08 0.01 -0.07 -0.04 10.20 10.17 1sb3D1 TRP 287 HE3 0.11 -0.14 -0.15 -0.04 7.59 7.37 1sb3D1 TRP 287 HZ2 0.07 0.02 -0.06 -0.04 7.44 7.43 1sb3D1 TRP 287 HZ3 0.09 -0.03 -0.08 -0.04 7.13 7.07 1sb3D1 TRP 287 HH2 0.07 -0.01 -0.04 -0.04 7.19 7.17 1sb3D1 THR 288 H -0.50 0.56 0.41 -0.55 8.28 8.20 1sb3D1 THR 288 HA -0.21 0.35 1.28 -0.75 4.39 5.06 1sb3D1 THR 288 HB -0.12 -0.07 0.06 -0.04 4.32 4.14 1sb3D1 THR 288 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1sb3D1 GLU 289 H -0.23 0.55 0.40 -0.55 8.60 8.78 1sb3D1 GLU 289 HA -0.24 0.25 1.12 -0.75 4.29 4.67 1sb3D1 GLU 289 HB2 -0.15 -0.03 0.07 -0.04 2.09 1.94 1sb3D1 GLU 289 HB3 0.08 -0.07 0.22 -0.04 1.99 2.19 1sb3D1 GLU 289 HG2 0.09 -0.01 -0.26 -0.04 2.34 2.11 1sb3D1 GLU 289 HG3 0.05 0.08 -0.03 -0.04 2.34 2.40 1sb3D1 VAL 290 H 0.16 0.98 0.42 -0.55 8.24 9.25 1sb3D1 VAL 290 HA 0.15 0.36 1.37 -0.75 4.13 5.26 1sb3D1 VAL 290 HB 0.35 -0.01 0.14 -0.04 2.12 2.56 1sb3D1 VAL 290 HG13 0.15 0.00 -0.15 -0.04 0.97 0.93 1sb3D1 VAL 290 HG23 0.03 -0.03 -0.28 -0.04 0.95 0.63 1sb3D1 LYS 291 H 0.17 0.57 0.38 -0.55 8.42 8.99 1sb3D1 LYS 291 HA 0.13 0.18 1.03 -0.75 4.32 4.91 1sb3D1 LYS 291 HB2 0.12 -0.03 0.05 -0.04 1.87 1.97 1sb3D1 LYS 291 HB3 0.14 -0.08 0.17 -0.04 1.79 1.98 1sb3D1 LYS 291 HG2 0.08 0.08 -0.21 -0.04 1.46 1.37 1sb3D1 LYS 291 HG3 0.06 -0.01 -0.10 -0.04 1.46 1.37 1sb3D1 LYS 291 HD2 0.09 -0.03 -0.12 -0.04 1.69 1.59 1sb3D1 LYS 291 HD3 0.04 0.02 -0.14 -0.04 1.68 1.56 1sb3D1 LYS 291 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1sb3D1 LYS 291 HE3 0.07 -0.02 -0.07 -0.04 2.99 2.93 1sb3D1 MET 292 H 0.17 0.82 0.40 -0.55 8.47 9.31 1sb3D1 MET 292 HA 0.16 0.14 1.05 -0.75 4.52 5.11 1sb3D1 MET 292 HB2 0.22 -0.05 -0.09 -0.04 2.15 2.19 1sb3D1 MET 292 HB3 0.28 0.03 0.17 -0.04 2.03 2.47 1sb3D1 MET 292 HG2 0.04 0.02 -0.32 -0.04 2.63 2.33 1sb3D1 MET 292 HG3 0.03 -0.01 -0.17 -0.04 2.56 2.38 1sb3D1 MET 292 HE3 0.16 -0.02 -0.02 -0.04 2.10 2.17 1sb3D1 LYS 293 H 0.14 0.54 0.37 -0.55 8.42 8.91 1sb3D1 LYS 293 HA 0.06 0.29 1.14 -0.75 4.32 5.06 1sb3D1 LYS 293 HB2 0.02 -0.05 -0.06 -0.04 1.87 1.75 1sb3D1 LYS 293 HB3 0.10 0.04 0.23 -0.04 1.79 2.12 1sb3D1 LYS 293 HG2 -0.07 -0.04 -0.31 -0.04 1.46 1.00 1sb3D1 LYS 293 HG3 -0.10 0.06 -0.15 -0.04 1.46 1.23 1sb3D1 LYS 293 HD2 -0.18 -0.01 -0.11 -0.04 1.69 1.35 1sb3D1 LYS 293 HD3 -0.27 -0.06 -0.09 -0.04 1.68 1.22 1sb3D1 LYS 293 HE2 -1.69 -0.01 -0.17 -0.04 2.99 1.08 1sb3D1 LYS 293 HE3 -0.45 0.04 -0.15 -0.04 2.99 2.39 1sb3D1 ILE 294 H 0.07 0.59 0.34 -0.55 8.25 8.70 1sb3D1 ILE 294 HA 0.15 0.26 1.26 -0.75 4.18 5.09 1sb3D1 ILE 294 HB -0.08 -0.01 0.07 -0.04 1.89 1.84 1sb3D1 ILE 294 HG12 -0.13 0.05 -0.04 -0.04 1.49 1.33 1sb3D1 ILE 294 HG13 -0.10 -0.11 -0.30 -0.04 1.21 0.66 1sb3D1 ILE 294 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.61 1sb3D1 ILE 294 HD13 -0.82 -0.01 -0.06 -0.04 0.88 -0.05 1sb3D1 GLY 295 H 0.03 0.70 0.40 -0.55 8.43 9.01 1sb3D1 GLY 295 HA2 0.15 0.33 1.18 -0.51 4.01 5.16 1sb3D1 GLY 295 HA3 0.12 -0.03 0.37 -0.51 4.01 3.96 1sb3D1 LEU 296 H 0.03 0.80 0.41 -0.55 8.37 9.06 1sb3D1 LEU 296 HA -0.02 0.18 1.16 -0.75 4.35 4.91 1sb3D1 LEU 296 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1sb3D1 LEU 296 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.64 1sb3D1 LEU 296 HG -0.04 -0.08 -0.28 -0.04 1.64 1.19 1sb3D1 LEU 296 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.72 1sb3D1 LEU 296 HD23 -0.08 0.05 -0.17 -0.04 0.89 0.65 1sb3D1 LYS 297 H -0.01 0.69 0.19 -0.55 8.42 8.75 1sb3D1 LYS 297 HA 0.01 0.07 0.72 -0.75 4.32 4.37 1sb3D1 LYS 297 HB2 0.00 -0.13 0.09 -0.04 1.87 1.79 1sb3D1 LYS 297 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 1sb3D1 LYS 297 HG2 -0.00 0.10 -0.12 -0.04 1.46 1.40 1sb3D1 LYS 297 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.40 1sb3D1 LYS 297 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 1sb3D1 LYS 297 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1sb3D1 LYS 297 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 1sb3D1 LYS 297 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1sb3D1 LYS 298 H 0.01 0.18 0.19 -0.55 8.42 8.24 1sb3D1 LYS 298 HA 0.01 0.16 0.37 -0.75 4.32 4.11 1sb3D1 LYS 298 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 1sb3D1 LYS 298 HB3 0.01 0.08 0.06 -0.04 1.79 1.90 1sb3D1 LYS 298 HG2 0.01 0.08 0.05 -0.04 1.46 1.57 1sb3D1 LYS 298 HG3 0.01 -0.06 0.12 -0.04 1.46 1.49 1sb3D1 LYS 298 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1sb3D1 LYS 298 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1sb3D1 LYS 298 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1sb3D1 LYS 298 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 1sb3D1 ASP 299 H 0.01 -0.02 -0.24 -0.55 8.40 7.60 1sb3D1 ASP 299 HA 0.01 0.20 0.51 -0.75 4.63 4.60 1sb3D1 ASP 299 HB2 0.01 0.05 0.12 -0.04 2.71 2.84 1sb3D1 ASP 299 HB3 0.01 -0.00 0.06 -0.04 2.70 2.72 1sb3D1 GLY 300 H -0.00 0.45 -0.57 -0.55 8.43 7.77 1sb3D1 GLY 300 HA2 -0.01 0.07 0.23 -0.51 4.01 3.78 1sb3D1 GLY 300 HA3 -0.00 0.15 0.66 -0.51 4.01 4.31 1sb3D1 LYS 301 H 0.00 -0.05 -0.29 -0.55 8.42 7.53 1sb3D1 LYS 301 HA 0.00 0.13 0.38 -0.75 4.32 4.07 1sb3D1 LYS 301 HB2 0.01 -0.16 0.04 -0.04 1.87 1.72 1sb3D1 LYS 301 HB3 0.02 0.14 -0.02 -0.04 1.79 1.89 1sb3D1 LYS 301 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 1sb3D1 LYS 301 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.37 1sb3D1 LYS 301 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1sb3D1 LYS 301 HD3 0.03 0.09 0.00 -0.04 1.68 1.76 1sb3D1 LYS 301 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1sb3D1 LYS 301 HE3 0.02 -0.10 0.00 -0.04 2.99 2.87 1sb3D1 ILE 302 H -0.01 0.17 0.22 -0.55 8.25 8.08 1sb3D1 ILE 302 HA -0.05 0.11 0.69 -0.75 4.18 4.18 1sb3D1 ILE 302 HB -0.03 0.13 0.22 -0.04 1.89 2.17 1sb3D1 ILE 302 HG12 -0.08 -0.00 0.02 -0.04 1.49 1.39 1sb3D1 ILE 302 HG13 -0.07 0.04 0.10 -0.04 1.21 1.23 1sb3D1 ILE 302 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1sb3D1 ILE 302 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.77 1sb3D1 ALA 303 H -0.07 0.90 0.55 -0.55 8.40 9.23 1sb3D1 ALA 303 HA -0.06 0.14 0.94 -0.75 4.34 4.61 1sb3D1 ALA 303 HB3 -0.07 0.00 -0.14 -0.04 1.41 1.17 1sb3D1 ALA 304 H -0.20 0.38 0.39 -0.55 8.40 8.43 1sb3D1 ALA 304 HA -0.26 0.13 0.63 -0.75 4.34 4.09 1sb3D1 ALA 304 HB3 -1.09 0.00 -0.20 -0.04 1.41 0.08 1sb3D1 LEU 305 H -0.14 0.52 0.34 -0.55 8.37 8.54 1sb3D1 LEU 305 HA 0.16 0.32 1.07 -0.75 4.35 5.14 1sb3D1 LEU 305 HB2 0.18 0.03 -0.01 -0.04 1.64 1.80 1sb3D1 LEU 305 HB3 0.05 0.00 0.15 -0.04 1.64 1.80 1sb3D1 LEU 305 HG 0.15 -0.03 -0.24 -0.04 1.64 1.48 1sb3D1 LEU 305 HD13 0.31 0.04 0.01 -0.04 0.93 1.25 1sb3D1 LEU 305 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1sb3D1 ALA 306 H 0.31 0.79 0.40 -0.55 8.40 9.35 1sb3D1 ALA 306 HA 0.22 0.15 0.97 -0.75 4.34 4.93 1sb3D1 ALA 306 HB3 0.26 -0.02 0.04 -0.04 1.41 1.65 1sb3D1 LEU 307 H 0.20 0.62 0.38 -0.55 8.37 9.01 1sb3D1 LEU 307 HA 0.17 0.35 1.14 -0.75 4.35 5.26 1sb3D1 LEU 307 HB2 0.17 0.07 0.21 -0.04 1.64 2.04 1sb3D1 LEU 307 HB3 0.17 -0.06 -0.00 -0.04 1.64 1.70 1sb3D1 LEU 307 HG 0.29 -0.06 -0.21 -0.04 1.64 1.62 1sb3D1 LEU 307 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1sb3D1 LEU 307 HD23 0.12 0.05 0.09 -0.04 0.89 1.11 1sb3D1 GLU 308 H 0.18 0.62 0.46 -0.55 8.60 9.31 1sb3D1 GLU 308 HA 0.17 0.48 1.08 -0.75 4.29 5.27 1sb3D1 GLU 308 HB2 0.24 -0.10 0.17 -0.04 2.09 2.35 1sb3D1 GLU 308 HB3 0.51 0.00 0.05 -0.04 1.99 2.51 1sb3D1 GLU 308 HG2 0.29 0.03 -0.03 -0.04 2.34 2.60 1sb3D1 GLU 308 HG3 0.20 -0.04 -0.34 -0.04 2.34 2.13 1sb3D1 ALA 309 H 0.17 0.52 0.48 -0.55 8.40 9.02 1sb3D1 ALA 309 HA 0.17 0.36 1.09 -0.75 4.34 5.21 1sb3D1 ALA 309 HB3 0.12 -0.01 0.02 -0.04 1.41 1.50 1sb3D1 THR 310 H 0.17 0.59 0.39 -0.55 8.28 8.87 1sb3D1 THR 310 HA 0.36 0.23 1.15 -0.75 4.39 5.37 1sb3D1 THR 310 HB 0.27 -0.07 0.20 -0.04 4.32 4.68 1sb3D1 THR 310 HG23 0.24 -0.00 -0.03 -0.04 1.22 1.39 1sb3D1 GLN 311 H 0.22 0.66 0.44 -0.55 8.47 9.25 1sb3D1 GLN 311 HA 0.25 0.40 1.14 -0.75 4.36 5.40 1sb3D1 GLN 311 HB2 0.13 -0.06 0.14 -0.04 2.15 2.32 1sb3D1 GLN 311 HB3 0.16 0.03 -0.10 -0.04 2.02 2.06 1sb3D1 GLN 311 HG2 0.09 0.10 -0.13 -0.04 2.40 2.42 1sb3D1 GLN 311 HG3 0.10 -0.07 -0.30 -0.04 2.39 2.08 1sb3D1 GLN 311 HE21 0.06 0.03 -0.17 -0.04 6.97 6.85 1sb3D1 GLN 311 HE22 0.03 -0.00 -0.09 -0.04 7.69 7.58 1sb3D1 ALA 312 H 0.44 0.58 0.26 -0.55 8.40 9.13 1sb3D1 ALA 312 HA 0.17 0.17 0.73 -0.75 4.34 4.65 1sb3D1 ALA 312 HB3 0.19 -0.03 0.20 -0.04 1.41 1.73 1sb3D1 GLY 313 H 0.11 0.83 0.22 -0.55 8.43 9.05 1sb3D1 GLY 313 HA2 0.14 0.06 0.64 -0.51 4.01 4.34 1sb3D1 GLY 313 HA3 0.09 -0.00 0.28 -0.51 4.01 3.87 1sb3D1 GLY 314 H 0.10 0.02 -0.13 -0.55 8.43 7.87 1sb3D1 GLY 314 HA2 0.01 -0.01 0.29 -0.51 4.01 3.80 1sb3D1 GLY 314 HA3 0.08 0.11 0.41 -0.51 4.01 4.09 1sb3D1 ALA 315 H -0.03 0.38 0.23 -0.55 8.40 8.43 1sb3D1 ALA 315 HA -0.03 0.12 0.45 -0.75 4.34 4.13 1sb3D1 ALA 315 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1sb3D1 TYR 316 H 0.21 0.16 0.02 -0.55 8.29 8.13 1sb3D1 TYR 316 HA 0.04 0.23 0.83 -0.75 4.56 4.91 1sb3D1 TYR 316 HB2 0.05 -0.02 0.05 -0.04 3.06 3.09 1sb3D1 TYR 316 HB3 -0.03 -0.13 0.06 -0.04 2.98 2.83 1sb3D1 TYR 316 HD2 0.10 -0.04 -0.15 -0.04 7.15 7.02 1sb3D1 TYR 316 HE2 0.30 0.04 0.06 -0.04 6.85 7.21 1sb3D1 ALA 317 H 0.09 0.14 0.10 -0.55 8.40 8.17 1sb3D1 ALA 317 HA 0.12 0.07 0.32 -0.75 4.34 4.09 1sb3D1 ALA 317 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1sb3D1 GLY 318 H 0.02 0.07 0.08 -0.55 8.43 8.06 1sb3D1 GLY 318 HA2 -0.03 -0.10 0.43 -0.51 4.01 3.80 1sb3D1 GLY 318 HA3 0.09 0.17 0.43 -0.51 4.01 4.18 1sb3D1 TYR 319 H 0.22 0.27 0.27 -0.55 8.29 8.49 1sb3D1 TYR 319 HA 0.07 0.09 0.59 -0.75 4.56 4.55 1sb3D1 TYR 319 HB2 0.07 0.07 0.13 -0.04 3.06 3.28 1sb3D1 TYR 319 HB3 0.27 -0.05 0.00 -0.04 2.98 3.16 1sb3D1 TYR 319 HD2 0.11 0.00 0.06 -0.04 7.15 7.28 1sb3D1 TYR 319 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 1sb3D1 GLY 320 H 0.13 0.63 -0.11 -0.55 8.43 8.54 1sb3D1 GLY 320 HA2 0.13 0.01 0.28 -0.51 4.01 3.91 1sb3D1 GLY 320 HA3 0.04 0.21 0.28 -0.51 4.01 4.03 1sb3D1 ILE 321 H 0.03 0.20 -0.25 -0.55 8.25 7.68 1sb3D1 ILE 321 HA -0.01 0.09 0.34 -0.75 4.18 3.85 1sb3D1 ILE 321 HB 0.00 -0.05 0.01 -0.04 1.89 1.82 1sb3D1 ILE 321 HG12 -0.03 0.07 -0.07 -0.04 1.49 1.42 1sb3D1 ILE 321 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.04 1sb3D1 ILE 321 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1sb3D1 ILE 321 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 1sb3D1 ILE 322 H 0.12 0.19 -0.16 -0.55 8.25 7.85 1sb3D1 ILE 322 HA -0.02 0.07 0.41 -0.75 4.18 3.89 1sb3D1 ILE 322 HB 0.40 0.10 0.15 -0.04 1.89 2.50 1sb3D1 ILE 322 HG12 0.03 0.03 -0.00 -0.04 1.49 1.51 1sb3D1 ILE 322 HG13 0.09 -0.02 0.02 -0.04 1.21 1.25 1sb3D1 ILE 322 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 1sb3D1 ILE 322 HD13 0.21 -0.01 -0.01 -0.04 0.88 1.03 1sb3D1 THR 323 H 0.22 0.60 -0.15 -0.55 8.28 8.39 1sb3D1 THR 323 HA -0.07 -0.05 0.14 -0.75 4.39 3.66 1sb3D1 THR 323 HB 0.15 0.12 -0.02 -0.04 4.32 4.53 1sb3D1 THR 323 HG23 0.17 -0.02 -0.08 -0.04 1.22 1.26 1sb3D1 ILE 324 H 0.06 0.64 -0.21 -0.55 8.25 8.18 1sb3D1 ILE 324 HA 0.06 0.02 0.33 -0.75 4.18 3.83 1sb3D1 ILE 324 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1sb3D1 ILE 324 HG12 -0.06 0.03 -0.32 -0.04 1.49 1.11 1sb3D1 ILE 324 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.95 1sb3D1 ILE 324 HG23 -0.03 0.05 -0.15 -0.04 0.93 0.75 1sb3D1 ILE 324 HD13 0.06 0.00 -0.17 -0.04 0.88 0.74 1sb3D1 LEU 325 H -0.00 0.44 -0.23 -0.55 8.37 8.03 1sb3D1 LEU 325 HA 0.06 0.02 0.39 -0.75 4.35 4.06 1sb3D1 LEU 325 HB2 -0.11 0.10 0.19 -0.04 1.64 1.78 1sb3D1 LEU 325 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 1sb3D1 LEU 325 HG -0.02 0.07 0.04 -0.04 1.64 1.68 1sb3D1 LEU 325 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1sb3D1 LEU 325 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1sb3D1 TYR 326 H 0.02 0.49 -0.31 -0.55 8.29 7.94 1sb3D1 TYR 326 HA -0.14 -0.05 0.31 -0.75 4.56 3.93 1sb3D1 TYR 326 HB2 -0.20 0.15 0.08 -0.04 3.06 3.05 1sb3D1 TYR 326 HB3 -0.11 -0.07 -0.15 -0.04 2.98 2.60 1sb3D1 TYR 326 HD2 -0.39 -0.02 -0.16 -0.04 7.15 6.53 1sb3D1 TYR 326 HE2 -0.19 -0.08 -0.08 -0.04 6.85 6.46 1sb3D1 THR 327 H 0.07 0.34 -0.42 -0.55 8.28 7.72 1sb3D1 THR 327 HA -0.02 0.13 0.40 -0.75 4.39 4.15 1sb3D1 THR 327 HB 0.08 -0.10 0.05 -0.04 4.32 4.30 1sb3D1 THR 327 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1sb3D1 GLY 328 H -0.14 0.33 -0.49 -0.55 8.43 7.58 1sb3D1 GLY 328 HA2 -0.56 0.19 0.87 -0.51 4.01 4.00 1sb3D1 GLY 328 HA3 -1.24 0.01 0.17 -0.51 4.01 2.44 1sb3D1 ALA 329 H -0.22 0.47 0.10 -0.55 8.40 8.20 1sb3D1 ALA 329 HA -1.07 0.02 0.30 -0.75 4.34 2.84 1sb3D1 ALA 329 HB3 -0.38 0.01 0.04 -0.04 1.41 1.04 1sb3D1 LEU 330 H -0.15 0.30 -0.37 -0.55 8.37 7.61 1sb3D1 LEU 330 HA -0.12 0.27 0.94 -0.75 4.35 4.69 1sb3D1 LEU 330 HB2 -0.13 0.02 0.03 -0.04 1.64 1.53 1sb3D1 LEU 330 HB3 -0.20 0.01 0.13 -0.04 1.64 1.54 1sb3D1 LEU 330 HG -0.33 0.14 -0.03 -0.04 1.64 1.37 1sb3D1 LEU 330 HD13 -0.05 0.01 -0.29 -0.04 0.93 0.55 1sb3D1 LEU 330 HD23 -0.55 -0.03 -0.12 -0.04 0.89 0.15 1sb3D1 MET 331 H -0.17 0.61 -0.38 -0.55 8.47 7.98 1sb3D1 MET 331 HA -0.26 0.07 0.57 -0.75 4.52 4.15 1sb3D1 MET 331 HB2 -0.32 0.18 0.05 -0.04 2.15 2.02 1sb3D1 MET 331 HB3 -0.32 -0.06 0.01 -0.04 2.03 1.61 1sb3D1 MET 331 HG2 -0.19 0.07 -0.01 -0.04 2.63 2.46 1sb3D1 MET 331 HG3 -0.13 -0.03 0.02 -0.04 2.56 2.37 1sb3D1 MET 331 HE3 -0.13 -0.04 -0.28 -0.04 2.10 1.62 1sb3D1 HIS 332 H -0.05 0.18 -0.25 -0.55 8.41 7.75 1sb3D1 HIS 332 HA -0.16 0.18 0.70 -0.75 4.63 4.60 1sb3D1 HIS 332 HB2 -0.18 0.19 0.02 -0.04 3.26 3.25 1sb3D1 HIS 332 HB3 -0.08 -0.18 0.09 -0.04 3.20 2.99 1sb3D1 HIS 332 HD2 -0.19 -0.16 0.03 -0.04 6.97 6.61 1sb3D1 HIS 332 HE1 -0.50 0.03 -0.17 -0.04 7.75 7.07 1sb3D1 GLY 333 H 0.01 0.15 0.09 -0.55 8.43 8.13 1sb3D1 GLY 333 HA2 -0.10 0.01 0.27 -0.51 4.01 3.67 1sb3D1 GLY 333 HA3 -0.34 0.10 0.42 -0.51 4.01 3.68 1sb3D1 LEU 334 H -0.33 0.09 -0.46 -0.55 8.37 7.13 1sb3D1 LEU 334 HA -0.30 0.13 0.85 -0.75 4.35 4.28 1sb3D1 LEU 334 HB2 -1.20 0.02 -0.20 -0.04 1.64 0.21 1sb3D1 LEU 334 HB3 -0.66 0.05 -0.08 -0.04 1.64 0.91 1sb3D1 LEU 334 HG -1.21 0.04 -0.31 -0.04 1.64 0.12 1sb3D1 LEU 334 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.44 1sb3D1 LEU 334 HD23 -0.43 -0.01 -0.19 -0.04 0.89 0.21 1sb3D1 TYR 335 H -0.27 0.10 0.02 -0.55 8.29 7.59 1sb3D1 TYR 335 HA -0.11 0.26 0.69 -0.75 4.56 4.65 1sb3D1 TYR 335 HB2 -0.16 -0.05 -0.10 -0.04 3.06 2.72 1sb3D1 TYR 335 HB3 -0.04 0.19 -0.02 -0.04 2.98 3.07 1sb3D1 TYR 335 HD2 -0.22 0.07 -0.16 -0.04 7.15 6.80 1sb3D1 TYR 335 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1sb3D1 HIS 336 H 0.10 0.78 0.11 -0.55 8.41 8.85 1sb3D1 HIS 336 HA -0.06 -0.03 0.62 -0.75 4.63 4.40 1sb3D1 HIS 336 HB2 -0.11 -0.05 0.05 -0.04 3.26 3.10 1sb3D1 HIS 336 HB3 -0.02 0.13 0.11 -0.04 3.20 3.37 1sb3D1 HIS 336 HD2 0.02 0.03 -0.08 -0.04 6.97 6.90 1sb3D1 HIS 336 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.72 1sb3D1 ILE 337 H -0.27 0.17 0.06 -0.55 8.25 7.67 1sb3D1 ILE 337 HA -0.18 0.25 0.73 -0.75 4.18 4.22 1sb3D1 ILE 337 HB -0.15 -0.08 -0.04 -0.04 1.89 1.58 1sb3D1 ILE 337 HG12 0.00 0.09 -0.25 -0.04 1.49 1.30 1sb3D1 ILE 337 HG13 -0.05 -0.02 -0.59 -0.04 1.21 0.51 1sb3D1 ILE 337 HG23 -0.07 -0.03 -0.24 -0.04 0.93 0.56 1sb3D1 ILE 337 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1sb3D1 PRO 338 HA -0.10 -0.00 0.43 -0.51 4.44 4.26 1sb3D1 PRO 338 HB2 -0.08 0.29 0.17 -0.04 2.28 2.61 1sb3D1 PRO 338 HB3 -0.02 -0.07 0.11 -0.04 2.02 2.00 1sb3D1 PRO 338 HG2 -0.04 0.12 0.21 -0.04 2.03 2.27 1sb3D1 PRO 338 HG3 -0.02 -0.04 0.04 -0.04 2.03 1.97 1sb3D1 PRO 338 HD2 -0.12 0.00 -0.27 -0.04 3.68 3.25 1sb3D1 PRO 338 HD3 -0.18 0.24 0.02 -0.04 3.65 3.69 1sb3D1 ALA 339 H -0.10 0.24 -0.06 -0.55 8.40 7.94 1sb3D1 ALA 339 HA 0.05 0.31 0.80 -0.75 4.34 4.74 1sb3D1 ALA 339 HB3 -0.02 -0.04 -0.16 -0.04 1.41 1.15 1sb3D1 ILE 340 H 0.18 0.51 0.32 -0.55 8.25 8.70 1sb3D1 ILE 340 HA 0.07 0.35 1.13 -0.75 4.18 4.98 1sb3D1 ILE 340 HB 0.15 -0.09 0.02 -0.04 1.89 1.93 1sb3D1 ILE 340 HG12 -0.08 0.06 -0.09 -0.04 1.49 1.34 1sb3D1 ILE 340 HG13 -0.07 -0.06 -0.72 -0.04 1.21 0.31 1sb3D1 ILE 340 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.65 1sb3D1 ILE 340 HD13 -0.52 -0.01 -0.18 -0.04 0.88 0.13 1sb3D1 LYS 341 H 0.17 0.76 0.48 -0.55 8.42 9.28 1sb3D1 LYS 341 HA 0.17 0.21 1.12 -0.75 4.32 5.07 1sb3D1 LYS 341 HB2 0.17 -0.09 0.08 -0.04 1.87 2.00 1sb3D1 LYS 341 HB3 0.20 -0.05 0.29 -0.04 1.79 2.19 1sb3D1 LYS 341 HG2 0.14 0.01 -0.11 -0.04 1.46 1.46 1sb3D1 LYS 341 HG3 0.11 0.08 0.10 -0.04 1.46 1.72 1sb3D1 LYS 341 HD2 0.11 -0.07 -0.02 -0.04 1.69 1.67 1sb3D1 LYS 341 HD3 0.14 -0.01 -0.03 -0.04 1.68 1.74 1sb3D1 LYS 341 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1sb3D1 LYS 341 HE3 0.11 0.01 -0.07 -0.04 2.99 3.01 1sb3D1 HIS 342 H 0.20 0.76 0.34 -0.55 8.41 9.16 1sb3D1 HIS 342 HA 0.07 0.25 0.99 -0.75 4.63 5.19 1sb3D1 HIS 342 HB2 0.14 0.03 -0.19 -0.04 3.26 3.21 1sb3D1 HIS 342 HB3 0.19 -0.06 0.01 -0.04 3.20 3.30 1sb3D1 HIS 342 HD2 0.09 -0.03 -0.15 -0.04 6.97 6.84 1sb3D1 HIS 342 HE1 -0.03 -0.01 -0.32 -0.04 7.75 7.35 1sb3D1 ASP 343 H -0.06 0.68 0.40 -0.55 8.40 8.87 1sb3D1 ASP 343 HA -0.63 0.39 1.10 -0.75 4.63 4.73 1sb3D1 ASP 343 HB2 0.04 -0.01 0.20 -0.04 2.71 2.89 1sb3D1 ASP 343 HB3 -0.37 0.00 0.12 -0.04 2.70 2.42 1sb3D1 ALA 344 H -1.24 0.57 0.44 -0.55 8.40 7.62 1sb3D1 ALA 344 HA -0.34 0.21 0.97 -0.75 4.34 4.42 1sb3D1 ALA 344 HB3 -0.25 -0.01 -0.03 -0.04 1.41 1.08 1sb3D1 TRP 345 H 0.29 0.65 0.50 -0.55 7.97 8.87 1sb3D1 TRP 345 HA -0.04 0.23 1.10 -0.75 4.62 5.16 1sb3D1 TRP 345 HB2 0.04 -0.06 0.18 -0.04 3.23 3.35 1sb3D1 TRP 345 HB3 0.02 0.04 -0.01 -0.04 3.23 3.23 1sb3D1 TRP 345 HD1 0.04 0.02 -0.04 -0.04 7.22 7.19 1sb3D1 TRP 345 HE1 0.16 0.01 -0.05 -0.04 10.20 10.27 1sb3D1 TRP 345 HE3 0.03 0.09 -0.07 -0.04 7.59 7.60 1sb3D1 TRP 345 HZ2 0.22 0.01 -0.05 -0.04 7.44 7.58 1sb3D1 TRP 345 HZ3 0.05 -0.02 -0.12 -0.04 7.13 6.99 1sb3D1 TRP 345 HH2 0.09 0.01 -0.07 -0.04 7.19 7.19 1sb3D1 ARG 346 H 0.06 0.71 0.31 -0.55 8.46 8.99 1sb3D1 ARG 346 HA 0.09 0.09 0.89 -0.75 4.34 4.66 1sb3D1 ARG 346 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1sb3D1 ARG 346 HB3 -0.03 -0.03 0.22 -0.04 1.80 1.91 1sb3D1 ARG 346 HG2 -0.04 -0.08 -0.15 -0.04 1.67 1.35 1sb3D1 ARG 346 HG3 -0.11 -0.01 -0.21 -0.04 1.67 1.29 1sb3D1 ARG 346 HD2 0.06 0.07 -0.02 -0.04 3.22 3.29 1sb3D1 ARG 346 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.23 1sb3D1 VAL 347 H 0.11 0.68 0.34 -0.55 8.24 8.82 1sb3D1 VAL 347 HA 0.01 0.17 1.17 -0.75 4.13 4.73 1sb3D1 VAL 347 HB 0.11 -0.06 0.15 -0.04 2.12 2.28 1sb3D1 VAL 347 HG13 0.06 0.10 -0.04 -0.04 0.97 1.06 1sb3D1 VAL 347 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 1sb3D1 TYR 348 H 0.10 0.56 0.28 -0.55 8.29 8.68 1sb3D1 TYR 348 HA 0.04 0.18 0.50 -0.75 4.56 4.52 1sb3D1 TYR 348 HB2 0.05 0.00 0.17 -0.04 3.06 3.24 1sb3D1 TYR 348 HB3 0.03 0.06 -0.03 -0.04 2.98 3.00 1sb3D1 TYR 348 HD2 0.04 0.16 -0.15 -0.04 7.15 7.16 1sb3D1 TYR 348 HE2 -0.05 -0.06 -0.40 -0.04 6.85 6.29 1sb3D1 THR 349 H 0.15 0.46 0.13 -0.55 8.28 8.47 1sb3D1 THR 349 HA 0.09 0.20 0.65 -0.75 4.39 4.58 1sb3D1 THR 349 HB -0.01 0.11 -0.02 -0.04 4.32 4.36 1sb3D1 THR 349 HG23 0.04 0.03 -0.46 -0.04 1.22 0.79 1sb3D1 ASN 350 H -0.01 0.53 0.20 -0.55 8.53 8.70 1sb3D1 ASN 350 HA -0.07 0.39 0.75 -0.75 4.76 5.08 1sb3D1 ASN 350 HB2 -0.08 -0.20 0.13 -0.04 2.88 2.69 1sb3D1 ASN 350 HB3 -0.07 0.12 0.12 -0.04 2.79 2.92 1sb3D1 ASN 350 HD21 -1.14 -0.03 0.03 -0.04 7.03 5.84 1sb3D1 ASN 350 HD22 -0.35 0.49 0.17 -0.04 7.74 8.01 1sb3D1 THR 351 H -0.07 0.47 -0.11 -0.55 8.28 8.03 1sb3D1 THR 351 HA -0.19 0.14 0.74 -0.75 4.39 4.33 1sb3D1 THR 351 HB -0.92 0.04 0.06 -0.04 4.32 3.46 1sb3D1 THR 351 HG23 -0.44 -0.02 -0.24 -0.04 1.22 0.48 1sb3D1 PRO 352 HA -0.86 0.07 0.44 -0.51 4.44 3.59 1sb3D1 PRO 352 HB2 0.09 -0.11 0.01 -0.04 2.28 2.24 1sb3D1 PRO 352 HB3 0.06 0.48 0.11 -0.04 2.02 2.63 1sb3D1 PRO 352 HG2 0.27 -0.02 0.08 -0.04 2.03 2.31 1sb3D1 PRO 352 HG3 0.23 0.11 0.10 -0.04 2.03 2.43 1sb3D1 PRO 352 HD2 -0.21 0.02 0.14 -0.04 3.68 3.58 1sb3D1 PRO 352 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1sb3D1 PRO 353 HA 0.11 0.12 0.64 -0.51 4.44 4.81 1sb3D1 PRO 353 HB2 0.14 -0.00 0.12 -0.04 2.28 2.50 1sb3D1 PRO 353 HB3 0.18 0.14 0.16 -0.04 2.02 2.46 1sb3D1 PRO 353 HG2 0.23 0.02 0.11 -0.04 2.03 2.35 1sb3D1 PRO 353 HG3 0.23 -0.13 0.19 -0.04 2.03 2.27 1sb3D1 PRO 353 HD2 -0.15 0.20 0.23 -0.04 3.68 3.92 1sb3D1 PRO 353 HD3 -0.88 0.10 0.23 -0.04 3.65 3.06 1sb3D1 CYS 354 H 0.16 0.54 0.19 -0.55 8.50 8.85 1sb3D1 CYS 354 HA 0.02 -0.08 0.60 -0.75 4.58 4.37 1sb3D1 CYS 354 HB2 0.16 -0.02 0.14 -0.04 2.97 3.20 1sb3D1 CYS 354 HB3 0.12 0.14 0.10 -0.04 2.97 3.29 1sb3D1 GLY 355 H -0.01 0.74 -0.29 -0.55 8.43 8.33 1sb3D1 GLY 355 HA2 0.17 -0.09 0.46 -0.51 4.01 4.04 1sb3D1 GLY 355 HA3 0.12 0.01 0.41 -0.51 4.01 4.04 1sb3D1 ALA 356 H -0.16 0.13 0.15 -0.55 8.40 7.97 1sb3D1 ALA 356 HA -1.00 0.03 0.65 -0.75 4.34 3.27 1sb3D1 ALA 356 HB3 -0.92 -0.01 0.09 -0.04 1.41 0.53 1sb3D1 MET 357 H -0.16 0.16 0.18 -0.55 8.47 8.11 1sb3D1 MET 357 HA 0.12 0.29 0.83 -0.75 4.52 5.01 1sb3D1 MET 357 HB2 -0.25 0.08 -0.21 -0.04 2.15 1.73 1sb3D1 MET 357 HB3 -0.11 -0.03 -0.07 -0.04 2.03 1.78 1sb3D1 MET 357 HG2 -0.10 0.06 -0.20 -0.04 2.63 2.35 1sb3D1 MET 357 HG3 -0.04 0.02 0.08 -0.04 2.56 2.58 1sb3D1 MET 357 HE3 -0.10 0.06 -0.22 -0.04 2.10 1.80 1sb3D1 ARG 358 H 0.08 0.56 0.22 -0.55 8.46 8.77 1sb3D1 ARG 358 HA -0.12 -0.20 0.35 -0.75 4.34 3.62 1sb3D1 ARG 358 HB2 0.09 0.05 0.20 -0.04 1.90 2.21 1sb3D1 ARG 358 HB3 -0.05 0.10 0.11 -0.04 1.80 1.92 1sb3D1 ARG 358 HG2 -0.09 0.02 -0.02 -0.04 1.67 1.54 1sb3D1 ARG 358 HG3 -0.00 -0.17 0.03 -0.04 1.67 1.49 1sb3D1 ARG 358 HD2 0.22 -0.06 0.04 -0.04 3.22 3.37 1sb3D1 ARG 358 HD3 0.02 0.10 0.03 -0.04 3.22 3.32 1sb3D1 GLY 359 H -0.53 -0.05 0.15 -0.55 8.43 7.46 1sb3D1 GLY 359 HA2 -1.06 -0.03 0.29 -0.51 4.01 2.70 1sb3D1 GLY 359 HA3 -0.33 0.20 0.76 -0.51 4.01 4.12 1sb3D1 HIS 360 H -0.22 -0.11 -0.03 -0.55 8.41 7.50 1sb3D1 HIS 360 HA -0.15 0.03 0.42 -0.75 4.63 4.18 1sb3D1 HIS 360 HB2 -0.16 -0.12 0.08 -0.04 3.26 3.02 1sb3D1 HIS 360 HB3 -0.20 -0.03 0.07 -0.04 3.20 3.00 1sb3D1 HIS 360 HD2 -0.05 0.04 0.00 -0.04 6.97 6.92 1sb3D1 HIS 360 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 1sb3D1 GLY 361 H 0.08 0.14 0.10 -0.55 8.43 8.19 1sb3D1 GLY 361 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1sb3D1 GLY 361 HA3 -0.04 0.16 0.35 -0.51 4.01 3.96 1sb3D1 THR 362 H -0.09 0.54 -0.32 -0.55 8.28 7.87 1sb3D1 THR 362 HA -0.06 0.28 0.70 -0.75 4.39 4.54 1sb3D1 THR 362 HB -0.05 0.02 0.07 -0.04 4.32 4.33 1sb3D1 THR 362 HG23 -0.09 0.09 -0.04 -0.04 1.22 1.15 1sb3D1 VAL 363 H -0.12 0.12 -0.08 -0.55 8.24 7.60 1sb3D1 VAL 363 HA -0.13 0.05 0.43 -0.75 4.13 3.72 1sb3D1 VAL 363 HB -0.17 -0.02 0.04 -0.04 2.12 1.92 1sb3D1 VAL 363 HG13 -0.18 0.02 -0.17 -0.04 0.97 0.60 1sb3D1 VAL 363 HG23 -0.13 0.03 0.03 -0.04 0.95 0.83 1sb3D1 ASP 364 H -0.33 0.11 -0.15 -0.55 8.40 7.49 1sb3D1 ASP 364 HA -1.18 0.10 0.34 -0.75 4.63 3.15 1sb3D1 ASP 364 HB2 -0.49 0.00 -0.00 -0.04 2.71 2.18 1sb3D1 ASP 364 HB3 -1.58 0.07 -0.07 -0.04 2.70 1.09 1sb3D1 THR 365 H -0.23 0.15 -0.20 -0.55 8.28 7.45 1sb3D1 THR 365 HA -0.09 0.06 0.42 -0.75 4.39 4.02 1sb3D1 THR 365 HB -0.02 0.01 0.04 -0.04 4.32 4.32 1sb3D1 THR 365 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1sb3D1 ARG 366 H -0.14 0.35 -0.36 -0.55 8.46 7.76 1sb3D1 ARG 366 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1sb3D1 ARG 366 HB2 -0.04 0.04 0.12 -0.04 1.90 1.98 1sb3D1 ARG 366 HB3 -0.08 0.10 0.19 -0.04 1.80 1.97 1sb3D1 ARG 366 HG2 0.01 -0.17 0.02 -0.04 1.67 1.49 1sb3D1 ARG 366 HG3 -0.00 0.01 -0.32 -0.04 1.67 1.32 1sb3D1 ARG 366 HD2 0.05 0.25 0.08 -0.04 3.22 3.56 1sb3D1 ARG 366 HD3 0.08 -0.10 0.10 -0.04 3.22 3.26 1sb3D1 ALA 367 H -0.20 0.53 -0.09 -0.55 8.40 8.09 1sb3D1 ALA 367 HA -0.06 0.01 0.39 -0.75 4.34 3.92 1sb3D1 ALA 367 HB3 -0.20 0.02 0.06 -0.04 1.41 1.24 1sb3D1 ALA 368 H -0.13 0.53 -0.18 -0.55 8.40 8.08 1sb3D1 ALA 368 HA -0.86 0.03 0.35 -0.75 4.34 3.10 1sb3D1 ALA 368 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1sb3D1 PHE 369 H 0.09 0.64 -0.07 -0.55 8.34 8.45 1sb3D1 PHE 369 HA -0.02 -0.02 0.41 -0.75 4.62 4.23 1sb3D1 PHE 369 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 1sb3D1 PHE 369 HB3 -0.01 0.08 0.16 -0.04 3.06 3.24 1sb3D1 PHE 369 HD2 0.02 0.01 -0.20 -0.04 7.28 7.06 1sb3D1 PHE 369 HE2 -0.26 -0.01 -0.06 -0.04 7.38 7.01 1sb3D1 PHE 369 HZ -0.20 0.02 -0.06 -0.04 7.32 7.04 1sb3D1 GLU 370 H 0.16 0.68 -0.08 -0.55 8.60 8.81 1sb3D1 GLU 370 HA 0.17 -0.01 0.42 -0.75 4.29 4.12 1sb3D1 GLU 370 HB2 0.04 0.09 0.16 -0.04 2.09 2.35 1sb3D1 GLU 370 HB3 0.09 -0.06 0.06 -0.04 1.99 2.03 1sb3D1 GLU 370 HG2 0.17 0.21 0.14 -0.04 2.34 2.82 1sb3D1 GLU 370 HG3 0.09 -0.02 0.08 -0.04 2.34 2.45 1sb3D1 ALA 371 H -0.12 0.60 -0.15 -0.55 8.40 8.19 1sb3D1 ALA 371 HA 0.00 0.01 0.50 -0.75 4.34 4.10 1sb3D1 ALA 371 HB3 -0.34 0.02 0.10 -0.04 1.41 1.16 1sb3D1 LEU 372 H -0.10 0.60 -0.05 -0.55 8.37 8.29 1sb3D1 LEU 372 HA 0.05 0.02 0.40 -0.75 4.35 4.07 1sb3D1 LEU 372 HB2 0.15 0.05 0.09 -0.04 1.64 1.88 1sb3D1 LEU 372 HB3 -0.13 0.07 0.09 -0.04 1.64 1.62 1sb3D1 LEU 372 HG -0.06 -0.03 -0.15 -0.04 1.64 1.36 1sb3D1 LEU 372 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.83 1sb3D1 LEU 372 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 1sb3D1 LEU 373 H -0.24 0.60 -0.15 -0.55 8.37 8.03 1sb3D1 LEU 373 HA -0.23 0.01 0.33 -0.75 4.35 3.71 1sb3D1 LEU 373 HB2 -0.55 0.03 0.08 -0.04 1.64 1.16 1sb3D1 LEU 373 HB3 -0.15 0.08 0.11 -0.04 1.64 1.65 1sb3D1 LEU 373 HG -0.12 -0.03 -0.25 -0.04 1.64 1.20 1sb3D1 LEU 373 HD13 -0.24 0.01 -0.02 -0.04 0.93 0.63 1sb3D1 LEU 373 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.53 1sb3D1 THR 374 H -0.04 0.48 -0.27 -0.55 8.28 7.91 1sb3D1 THR 374 HA 0.02 -0.02 0.46 -0.75 4.39 4.10 1sb3D1 THR 374 HB 0.06 0.18 0.24 -0.04 4.32 4.76 1sb3D1 THR 374 HG23 0.11 -0.04 -0.04 -0.04 1.22 1.21 1sb3D1 GLU 375 H -0.00 0.60 -0.03 -0.55 8.60 8.61 1sb3D1 GLU 375 HA -0.06 0.01 0.38 -0.75 4.29 3.87 1sb3D1 GLU 375 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 1sb3D1 GLU 375 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 1sb3D1 GLU 375 HG2 -0.05 -0.02 -0.16 -0.04 2.34 2.08 1sb3D1 GLU 375 HG3 -0.13 -0.01 0.04 -0.04 2.34 2.20 1sb3D1 MET 376 H -0.04 0.70 -0.15 -0.55 8.47 8.43 1sb3D1 MET 376 HA -0.02 0.01 0.45 -0.75 4.52 4.21 1sb3D1 MET 376 HB2 -0.06 0.12 0.09 -0.04 2.15 2.26 1sb3D1 MET 376 HB3 -0.03 -0.05 -0.04 -0.04 2.03 1.87 1sb3D1 MET 376 HG2 -0.02 -0.06 -0.04 -0.04 2.63 2.47 1sb3D1 MET 376 HG3 -0.04 0.13 0.02 -0.04 2.56 2.63 1sb3D1 MET 376 HE3 0.00 -0.05 -0.14 -0.04 2.10 1.88 1sb3D1 GLY 377 H -0.02 0.55 -0.20 -0.55 8.43 8.21 1sb3D1 GLY 377 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1sb3D1 GLY 377 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1sb3D1 GLU 378 H 0.01 0.38 -0.41 -0.55 8.60 8.03 1sb3D1 GLU 378 HA 0.05 0.05 0.47 -0.75 4.29 4.11 1sb3D1 GLU 378 HB2 0.06 -0.04 0.09 -0.04 2.09 2.15 1sb3D1 GLU 378 HB3 0.01 0.18 0.17 -0.04 1.99 2.31 1sb3D1 GLU 378 HG2 0.05 0.01 -0.30 -0.04 2.34 2.07 1sb3D1 GLU 378 HG3 0.09 -0.05 0.02 -0.04 2.34 2.36 1sb3D1 GLU 379 H 0.00 0.39 -0.08 -0.55 8.60 8.36 1sb3D1 GLU 379 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1sb3D1 GLU 379 HB2 -0.00 0.04 0.17 -0.04 2.09 2.25 1sb3D1 GLU 379 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 1sb3D1 GLU 379 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1sb3D1 GLU 379 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 1sb3D1 LEU 380 H 0.01 0.31 -0.47 -0.55 8.37 7.68 1sb3D1 LEU 380 HA 0.01 0.10 0.66 -0.75 4.35 4.36 1sb3D1 LEU 380 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 1sb3D1 LEU 380 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 1sb3D1 LEU 380 HG -0.00 0.11 -0.07 -0.04 1.64 1.64 1sb3D1 LEU 380 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1sb3D1 LEU 380 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1sb3D1 GLY 381 H 0.02 0.44 -0.47 -0.55 8.43 7.88 1sb3D1 GLY 381 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 1sb3D1 GLY 381 HA3 0.02 0.01 0.47 -0.51 4.01 3.99 1sb3D1 ILE 382 H 0.03 0.56 -0.11 -0.55 8.25 8.18 1sb3D1 ILE 382 HA 0.04 0.09 0.85 -0.75 4.18 4.41 1sb3D1 ILE 382 HB 0.02 -0.02 0.04 -0.04 1.89 1.89 1sb3D1 ILE 382 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 1sb3D1 ILE 382 HG13 0.02 0.12 -0.33 -0.04 1.21 0.97 1sb3D1 ILE 382 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1sb3D1 ILE 382 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 1sb3D1 ASP 383 H 0.07 0.12 0.12 -0.55 8.40 8.16 1sb3D1 ASP 383 HA 0.14 0.14 0.41 -0.75 4.63 4.57 1sb3D1 ASP 383 HB2 0.13 0.18 0.11 -0.04 2.71 3.09 1sb3D1 ASP 383 HB3 0.13 -0.09 0.14 -0.04 2.70 2.84 1sb3D1 SER 384 H 0.25 0.21 0.15 -0.55 8.46 8.52 1sb3D1 SER 384 HA 0.08 0.17 0.36 -0.75 4.49 4.35 1sb3D1 SER 384 HB2 0.14 0.03 0.06 -0.04 3.95 4.14 1sb3D1 SER 384 HB3 0.17 0.13 0.14 -0.04 3.93 4.33 1sb3D1 LEU 385 H 0.18 0.09 -0.19 -0.55 8.37 7.90 1sb3D1 LEU 385 HA -0.24 0.12 0.44 -0.75 4.35 3.91 1sb3D1 LEU 385 HB2 -1.19 0.02 0.01 -0.04 1.64 0.44 1sb3D1 LEU 385 HB3 -0.29 0.01 -0.03 -0.04 1.64 1.29 1sb3D1 LEU 385 HG -0.42 -0.01 -0.00 -0.04 1.64 1.16 1sb3D1 LEU 385 HD13 -0.95 0.03 -0.06 -0.04 0.93 -0.10 1sb3D1 LEU 385 HD23 -0.19 -0.00 -0.24 -0.04 0.89 0.42 1sb3D1 LYS 386 H 0.06 0.04 -0.32 -0.55 8.42 7.65 1sb3D1 LYS 386 HA -0.00 0.03 0.35 -0.75 4.32 3.95 1sb3D1 LYS 386 HB2 0.06 -0.05 0.07 -0.04 1.87 1.91 1sb3D1 LYS 386 HB3 0.05 0.13 0.09 -0.04 1.79 2.02 1sb3D1 LYS 386 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 1sb3D1 LYS 386 HG3 0.02 0.06 -0.18 -0.04 1.46 1.32 1sb3D1 LYS 386 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1sb3D1 LYS 386 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1sb3D1 LYS 386 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1sb3D1 LYS 386 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1sb3D1 ILE 387 H 0.03 0.70 -0.17 -0.55 8.25 8.26 1sb3D1 ILE 387 HA 0.00 0.06 0.25 -0.75 4.18 3.74 1sb3D1 ILE 387 HB 0.01 0.06 -0.05 -0.04 1.89 1.88 1sb3D1 ILE 387 HG12 -0.07 -0.04 -0.03 -0.04 1.49 1.32 1sb3D1 ILE 387 HG13 -0.02 -0.00 0.07 -0.04 1.21 1.21 1sb3D1 ILE 387 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 1sb3D1 ILE 387 HD13 -0.04 0.03 -0.01 -0.04 0.88 0.82 1sb3D1 ARG 388 H 0.00 0.24 -0.70 -0.55 8.46 7.45 1sb3D1 ARG 388 HA 0.09 0.10 0.55 -0.75 4.34 4.33 1sb3D1 ARG 388 HB2 0.01 0.12 0.08 -0.04 1.90 2.07 1sb3D1 ARG 388 HB3 0.14 -0.09 -0.07 -0.04 1.80 1.75 1sb3D1 ARG 388 HG2 0.21 -0.04 -0.06 -0.04 1.67 1.74 1sb3D1 ARG 388 HG3 0.03 0.09 -0.10 -0.04 1.67 1.65 1sb3D1 ARG 388 HD2 -0.01 0.07 -0.12 -0.04 3.22 3.11 1sb3D1 ARG 388 HD3 0.06 -0.11 -0.14 -0.04 3.22 2.99 1sb3D1 GLN 389 H -0.01 0.43 -0.01 -0.55 8.47 8.34 1sb3D1 GLN 389 HA 0.01 -0.05 0.32 -0.75 4.36 3.88 1sb3D1 GLN 389 HB2 -0.01 0.14 0.15 -0.04 2.15 2.39 1sb3D1 GLN 389 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1sb3D1 GLN 389 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.25 1sb3D1 GLN 389 HG3 -0.06 0.15 0.04 -0.04 2.39 2.49 1sb3D1 GLN 389 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.79 1sb3D1 GLN 389 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.50 1sb3D1 ILE 390 H 0.02 0.41 -0.49 -0.55 8.25 7.64 1sb3D1 ILE 390 HA 0.02 0.01 0.34 -0.75 4.18 3.79 1sb3D1 ILE 390 HB 0.01 0.11 -0.02 -0.04 1.89 1.95 1sb3D1 ILE 390 HG12 0.01 -0.05 -0.03 -0.04 1.49 1.38 1sb3D1 ILE 390 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 1sb3D1 ILE 390 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.61 1sb3D1 ILE 390 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1sb3D1 ASN 391 H 0.06 0.33 -0.36 -0.55 8.53 8.02 1sb3D1 ASN 391 HA 0.07 0.20 0.87 -0.75 4.76 5.15 1sb3D1 ASN 391 HB2 0.01 0.07 0.14 -0.04 2.88 3.06 1sb3D1 ASN 391 HB3 0.07 -0.11 0.20 -0.04 2.79 2.91 1sb3D1 ASN 391 HD21 -0.05 0.25 0.02 -0.04 7.03 7.21 1sb3D1 ASN 391 HD22 -0.07 0.57 0.16 -0.04 7.74 8.36 1sb3D1 MET 392 H 0.08 0.28 -0.34 -0.55 8.47 7.94 1sb3D1 MET 392 HA 0.07 0.04 0.35 -0.75 4.52 4.23 1sb3D1 MET 392 HB2 0.04 0.10 -0.05 -0.04 2.15 2.20 1sb3D1 MET 392 HB3 0.18 -0.09 0.01 -0.04 2.03 2.09 1sb3D1 MET 392 HG2 0.04 -0.07 -0.07 -0.04 2.63 2.49 1sb3D1 MET 392 HG3 0.06 0.23 0.04 -0.04 2.56 2.84 1sb3D1 MET 392 HE3 0.01 0.01 0.04 -0.04 2.10 2.12 1sb3D1 LEU 393 H -0.36 0.08 0.04 -0.55 8.37 7.59 1sb3D1 LEU 393 HA -0.40 0.05 0.34 -0.75 4.35 3.59 1sb3D1 LEU 393 HB2 -1.05 -0.05 -0.06 -0.04 1.64 0.44 1sb3D1 LEU 393 HB3 -0.89 0.05 -0.06 -0.04 1.64 0.70 1sb3D1 LEU 393 HG -0.82 0.09 -0.13 -0.04 1.64 0.74 1sb3D1 LEU 393 HD13 -0.84 0.00 -0.15 -0.04 0.93 -0.09 1sb3D1 LEU 393 HD23 -0.85 -0.04 -0.51 -0.04 0.89 -0.54 1sb3D1 PRO 394 HA -0.07 0.10 0.40 -0.51 4.44 4.36 1sb3D1 PRO 394 HB2 -0.07 -0.01 -0.01 -0.04 2.28 2.15 1sb3D1 PRO 394 HB3 -0.11 0.05 0.11 -0.04 2.02 2.03 1sb3D1 PRO 394 HG2 0.01 -0.07 0.11 -0.04 2.03 2.05 1sb3D1 PRO 394 HG3 -0.22 0.02 0.07 -0.04 2.03 1.87 1sb3D1 PRO 394 HD2 -0.19 -0.00 0.20 -0.04 3.68 3.64 1sb3D1 PRO 394 HD3 -0.15 0.21 0.20 -0.04 3.65 3.87 1sb3D1 GLN 395 H -0.01 0.17 -0.09 -0.55 8.47 8.00 1sb3D1 GLN 395 HA -0.03 0.17 0.67 -0.75 4.36 4.42 1sb3D1 GLN 395 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1sb3D1 GLN 395 HB3 -0.01 0.03 -0.18 -0.04 2.02 1.82 1sb3D1 GLN 395 HG2 0.04 0.12 -0.22 -0.04 2.40 2.29 1sb3D1 GLN 395 HG3 -0.00 -0.01 -0.10 -0.04 2.39 2.24 1sb3D1 GLN 395 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.82 1sb3D1 GLN 395 HE22 -0.02 0.08 -0.21 -0.04 7.69 7.49 1sb3D1 ILE 396 H 0.01 0.25 0.09 -0.55 8.25 8.04 1sb3D1 ILE 396 HA 0.04 0.05 0.52 -0.75 4.18 4.04 1sb3D1 ILE 396 HB 0.04 0.01 -0.00 -0.04 1.89 1.89 1sb3D1 ILE 396 HG12 -0.08 -0.00 -0.48 -0.04 1.49 0.88 1sb3D1 ILE 396 HG13 0.04 -0.06 -0.18 -0.04 1.21 0.97 1sb3D1 ILE 396 HG23 0.09 0.01 -0.31 -0.04 0.93 0.68 1sb3D1 ILE 396 HD13 -0.28 0.05 -0.23 -0.04 0.88 0.39 1sb3D1 PRO 397 HA 0.09 0.23 0.46 -0.51 4.44 4.71 1sb3D1 PRO 397 HB2 0.05 -0.02 -0.11 -0.04 2.28 2.15 1sb3D1 PRO 397 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 1sb3D1 PRO 397 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 1sb3D1 PRO 397 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 1sb3D1 PRO 397 HD2 0.04 0.13 0.53 -0.04 3.68 4.34 1sb3D1 PRO 397 HD3 0.06 0.09 0.13 -0.04 3.65 3.89 1sb3D1 TYR 398 H 0.15 0.48 0.24 -0.55 8.29 8.61 1sb3D1 TYR 398 HA -0.03 0.15 0.82 -0.75 4.56 4.74 1sb3D1 TYR 398 HB2 -0.12 0.41 0.01 -0.04 3.06 3.32 1sb3D1 TYR 398 HB3 -0.08 -0.12 0.15 -0.04 2.98 2.89 1sb3D1 TYR 398 HD2 -0.06 -0.02 -0.16 -0.04 7.15 6.87 1sb3D1 TYR 398 HE2 -0.00 -0.09 -0.05 -0.04 6.85 6.67 1sb3D1 VAL 399 H -0.32 0.22 0.09 -0.55 8.24 7.68 1sb3D1 VAL 399 HA -0.04 0.29 0.89 -0.75 4.13 4.52 1sb3D1 VAL 399 HB -0.17 -0.02 0.13 -0.04 2.12 2.02 1sb3D1 VAL 399 HG13 -0.09 0.05 -0.14 -0.04 0.97 0.75 1sb3D1 VAL 399 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.72 1sb3D1 THR 400 H 0.06 0.50 0.23 -0.55 8.28 8.52 1sb3D1 THR 400 HA 0.11 0.16 0.44 -0.75 4.39 4.35 1sb3D1 THR 400 HB 0.18 -0.04 0.18 -0.04 4.32 4.61 1sb3D1 THR 400 HG23 0.24 0.09 0.02 -0.04 1.22 1.52 1sb3D1 MET 401 H 0.13 0.20 0.18 -0.55 8.47 8.42 1sb3D1 MET 401 HA 0.04 0.17 0.48 -0.75 4.52 4.45 1sb3D1 MET 401 HB2 0.08 -0.01 0.05 -0.04 2.15 2.23 1sb3D1 MET 401 HB3 0.29 -0.01 0.11 -0.04 2.03 2.39 1sb3D1 MET 401 HG2 0.09 0.03 0.04 -0.04 2.63 2.75 1sb3D1 MET 401 HG3 0.11 -0.03 0.10 -0.04 2.56 2.70 1sb3D1 MET 401 HE3 0.05 -0.04 -0.16 -0.04 2.10 1.91 1sb3D1 TYR 402 H -0.23 -0.05 -0.33 -0.55 8.29 7.14 1sb3D1 TYR 402 HA -0.35 0.18 0.51 -0.75 4.56 4.14 1sb3D1 TYR 402 HB2 -2.03 -0.02 0.01 -0.04 3.06 0.98 1sb3D1 TYR 402 HB3 -0.52 -0.06 -0.05 -0.04 2.98 2.30 1sb3D1 TYR 402 HD2 -0.41 -0.04 -0.15 -0.04 7.15 6.51 1sb3D1 TYR 402 HE2 -0.03 0.06 -0.15 -0.04 6.85 6.69 1sb3D1 ALA 403 H -0.06 0.34 -0.64 -0.55 8.40 7.49 1sb3D1 ALA 403 HA -0.06 0.13 0.14 -0.75 4.34 3.80 1sb3D1 ALA 403 HB3 -0.11 0.08 -0.04 -0.04 1.41 1.30 1sb3D1 GLN 404 H 0.06 -0.10 -0.19 -0.55 8.47 7.70 1sb3D1 GLN 404 HA 0.08 0.16 0.62 -0.75 4.36 4.47 1sb3D1 GLN 404 HB2 0.21 -0.15 0.02 -0.04 2.15 2.19 1sb3D1 GLN 404 HB3 0.39 0.02 -0.05 -0.04 2.02 2.34 1sb3D1 GLN 404 HG2 0.23 0.18 -0.06 -0.04 2.40 2.72 1sb3D1 GLN 404 HG3 0.24 0.02 -0.31 -0.04 2.39 2.30 1sb3D1 GLN 404 HE21 -0.15 0.32 -0.01 -0.04 6.97 7.09 1sb3D1 GLN 404 HE22 0.04 0.15 -0.13 -0.04 7.69 7.72 1sb3D1 ARG 405 H 0.08 0.24 0.15 -0.55 8.46 8.39 1sb3D1 ARG 405 HA 0.05 0.22 1.01 -0.75 4.34 4.86 1sb3D1 ARG 405 HB2 -0.32 -0.00 0.18 -0.04 1.90 1.72 1sb3D1 ARG 405 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.56 1sb3D1 ARG 405 HG2 -0.19 -0.01 -0.20 -0.04 1.67 1.24 1sb3D1 ARG 405 HG3 -0.28 0.11 -0.03 -0.04 1.67 1.43 1sb3D1 ARG 405 HD2 -0.47 0.16 -0.07 -0.04 3.22 2.80 1sb3D1 ARG 405 HD3 -1.40 -0.09 -0.14 -0.04 3.22 1.55 1sb3D1 VAL 406 H 0.22 0.66 0.21 -0.55 8.24 8.78 1sb3D1 VAL 406 HA 0.37 -0.01 0.65 -0.75 4.13 4.39 1sb3D1 VAL 406 HB 0.19 -0.00 0.28 -0.04 2.12 2.55 1sb3D1 VAL 406 HG13 0.30 -0.02 -0.04 -0.04 0.97 1.17 1sb3D1 VAL 406 HG23 0.28 0.02 0.01 -0.04 0.95 1.22 1sb3D1 MET 407 H 0.27 0.19 0.31 -0.55 8.47 8.69 1sb3D1 MET 407 HA 0.16 0.15 0.82 -0.75 4.52 4.89 1sb3D1 MET 407 HB2 0.20 -0.04 0.12 -0.04 2.15 2.39 1sb3D1 MET 407 HB3 0.18 0.02 0.17 -0.04 2.03 2.36 1sb3D1 MET 407 HG2 0.44 0.23 -0.01 -0.04 2.63 3.25 1sb3D1 MET 407 HG3 0.43 -0.02 0.04 -0.04 2.56 2.97 1sb3D1 MET 407 HE3 0.15 0.00 0.03 -0.04 2.10 2.24 1sb3D1 SER 408 H 0.25 0.19 0.11 -0.55 8.46 8.46 1sb3D1 SER 408 HA 0.15 0.23 0.54 -0.75 4.49 4.66 1sb3D1 SER 408 HB2 0.14 -0.01 -0.20 -0.04 3.95 3.83 1sb3D1 SER 408 HB3 0.13 0.21 -0.21 -0.04 3.93 4.03 1sb3D1 TYR 409 H 0.16 0.30 -0.00 -0.55 8.29 8.19 1sb3D1 TYR 409 HA -0.07 0.04 0.75 -0.75 4.56 4.53 1sb3D1 TYR 409 HB2 -0.04 0.08 -0.43 -0.04 3.06 2.63 1sb3D1 TYR 409 HB3 -0.08 0.07 -0.01 -0.04 2.98 2.92 1sb3D1 TYR 409 HD2 -0.39 0.04 -0.01 -0.04 7.15 6.75 1sb3D1 TYR 409 HE2 -0.43 0.13 0.01 -0.04 6.85 6.52 1sb3D1 GLY 410 H -0.18 0.16 0.10 -0.55 8.43 7.97 1sb3D1 GLY 410 HA2 -0.11 0.29 0.77 -0.51 4.01 4.45 1sb3D1 GLY 410 HA3 -0.08 -0.06 0.30 -0.51 4.01 3.66 1sb3D1 VAL 411 H -1.10 0.16 -0.21 -0.55 8.24 6.54 1sb3D1 VAL 411 HA -0.34 -0.02 0.28 -0.75 4.13 3.30 1sb3D1 VAL 411 HB -0.99 0.12 0.01 -0.04 2.12 1.23 1sb3D1 VAL 411 HG13 -0.25 0.03 -0.17 -0.04 0.97 0.54 1sb3D1 VAL 411 HG23 -1.20 0.00 0.02 -0.04 0.95 -0.27 1sb3D1 PRO 412 HA -0.07 0.11 0.39 -0.51 4.44 4.35 1sb3D1 PRO 412 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 1sb3D1 PRO 412 HB3 -0.02 0.10 0.03 -0.04 2.02 2.08 1sb3D1 PRO 412 HG2 0.04 0.13 -0.00 -0.04 2.03 2.16 1sb3D1 PRO 412 HG3 0.04 0.13 -0.01 -0.04 2.03 2.15 1sb3D1 PRO 412 HD2 -0.17 0.09 -0.20 -0.04 3.68 3.36 1sb3D1 PRO 412 HD3 -0.38 0.06 -0.04 -0.04 3.65 3.24 1sb3D1 GLU 413 H -0.08 0.17 -0.22 -0.55 8.60 7.93 1sb3D1 GLU 413 HA -0.04 0.06 0.37 -0.75 4.29 3.94 1sb3D1 GLU 413 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1sb3D1 GLU 413 HB3 -0.04 0.03 0.07 -0.04 1.99 2.00 1sb3D1 GLU 413 HG2 -0.01 -0.03 -0.18 -0.04 2.34 2.08 1sb3D1 GLU 413 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1sb3D1 CYS 414 H -0.10 0.55 -0.15 -0.55 8.50 8.26 1sb3D1 CYS 414 HA -0.03 -0.04 0.27 -0.75 4.58 4.03 1sb3D1 CYS 414 HB2 -0.11 0.10 0.07 -0.04 2.97 2.98 1sb3D1 CYS 414 HB3 -0.04 -0.02 -0.03 -0.04 2.97 2.84 1sb3D1 LEU 415 H -0.10 0.72 -0.12 -0.55 8.37 8.33 1sb3D1 LEU 415 HA -0.11 -0.03 0.36 -0.75 4.35 3.81 1sb3D1 LEU 415 HB2 -0.09 0.17 0.13 -0.04 1.64 1.81 1sb3D1 LEU 415 HB3 -0.12 -0.03 -0.06 -0.04 1.64 1.39 1sb3D1 LEU 415 HG -0.11 -0.02 -0.01 -0.04 1.64 1.47 1sb3D1 LEU 415 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1sb3D1 LEU 415 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 1sb3D1 GLU 416 H -0.06 0.57 -0.09 -0.55 8.60 8.48 1sb3D1 GLU 416 HA -0.06 0.00 0.39 -0.75 4.29 3.87 1sb3D1 GLU 416 HB2 -0.04 0.09 0.15 -0.04 2.09 2.26 1sb3D1 GLU 416 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 1sb3D1 GLU 416 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 1sb3D1 GLU 416 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 1sb3D1 LYS 417 H -0.04 0.70 -0.20 -0.55 8.42 8.33 1sb3D1 LYS 417 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1sb3D1 LYS 417 HB2 -0.01 0.29 0.11 -0.04 1.87 2.22 1sb3D1 LYS 417 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.67 1sb3D1 LYS 417 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 1sb3D1 LYS 417 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 1sb3D1 LYS 417 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1sb3D1 LYS 417 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 1sb3D1 LYS 417 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1sb3D1 LYS 417 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1sb3D1 VAL 418 H -0.03 0.64 -0.05 -0.55 8.24 8.24 1sb3D1 VAL 418 HA 0.03 0.02 0.43 -0.75 4.13 3.86 1sb3D1 VAL 418 HB 0.04 -0.04 -0.06 -0.04 2.12 2.02 1sb3D1 VAL 418 HG13 0.08 0.04 -0.15 -0.04 0.97 0.89 1sb3D1 VAL 418 HG23 -0.10 0.08 -0.09 -0.04 0.95 0.81 1sb3D1 LYS 419 H -0.10 0.53 -0.33 -0.55 8.42 7.96 1sb3D1 LYS 419 HA -0.13 -0.02 0.44 -0.75 4.32 3.85 1sb3D1 LYS 419 HB2 -0.20 0.06 0.07 -0.04 1.87 1.75 1sb3D1 LYS 419 HB3 -0.08 0.16 0.20 -0.04 1.79 2.03 1sb3D1 LYS 419 HG2 0.03 -0.04 -0.23 -0.04 1.46 1.17 1sb3D1 LYS 419 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.32 1sb3D1 LYS 419 HD2 -0.07 0.00 -0.07 -0.04 1.69 1.51 1sb3D1 LYS 419 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 1sb3D1 LYS 419 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.95 1sb3D1 LYS 419 HE3 0.12 -0.04 -0.05 -0.04 2.99 2.98 1sb3D1 ALA 420 H -0.04 0.60 -0.07 -0.55 8.40 8.34 1sb3D1 ALA 420 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 1sb3D1 ALA 420 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1sb3D1 ALA 421 H -0.06 0.66 -0.00 -0.55 8.40 8.45 1sb3D1 ALA 421 HA -0.07 0.04 0.33 -0.75 4.34 3.88 1sb3D1 ALA 421 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1sb3D1 SER 422 H -0.36 0.40 -0.39 -0.55 8.46 7.55 1sb3D1 SER 422 HA -2.00 0.14 0.61 -0.75 4.49 2.48 1sb3D1 SER 422 HB2 -0.79 -0.03 0.02 -0.04 3.95 3.11 1sb3D1 SER 422 HB3 -0.76 -0.07 0.06 -0.04 3.93 3.12 1sb3D1 GLY 423 H -0.20 0.37 -0.40 -0.55 8.43 7.66 1sb3D1 GLY 423 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1sb3D1 GLY 423 HA3 -0.12 0.08 0.38 -0.51 4.01 3.84 1sb3D1 TRP 424 H 0.10 0.47 -0.06 -0.55 7.97 7.93 1sb3D1 TRP 424 HA -0.11 0.06 0.26 -0.75 4.62 4.08 1sb3D1 TRP 424 HB2 -0.12 0.07 0.10 -0.04 3.23 3.25 1sb3D1 TRP 424 HB3 -0.08 -0.06 0.15 -0.04 3.23 3.20 1sb3D1 TRP 424 HD1 -0.03 0.02 -0.19 -0.04 7.22 6.98 1sb3D1 TRP 424 HE1 -0.00 -0.09 -0.05 -0.04 10.20 10.02 1sb3D1 TRP 424 HE3 -0.05 0.06 -0.09 -0.04 7.59 7.47 1sb3D1 TRP 424 HZ2 0.02 -0.15 -0.01 -0.04 7.44 7.26 1sb3D1 TRP 424 HZ3 0.04 0.05 -0.36 -0.04 7.13 6.82 1sb3D1 TRP 424 HH2 0.04 0.00 -0.18 -0.04 7.19 7.01 1sb3D1 GLU 425 H 0.19 0.11 -0.12 -0.55 8.60 8.23 1sb3D1 GLU 425 HA 0.06 0.06 0.35 -0.75 4.29 4.00 1sb3D1 GLU 425 HB2 0.05 -0.06 0.05 -0.04 2.09 2.09 1sb3D1 GLU 425 HB3 0.03 0.08 -0.07 -0.04 1.99 1.98 1sb3D1 GLU 425 HG2 0.19 -0.06 0.01 -0.04 2.34 2.43 1sb3D1 GLU 425 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.36 1sb3D1 GLU 426 H -0.03 0.04 -0.22 -0.55 8.60 7.84 1sb3D1 GLU 426 HA -0.05 0.06 0.40 -0.75 4.29 3.95 1sb3D1 GLU 426 HB2 -0.05 0.07 0.03 -0.04 2.09 2.11 1sb3D1 GLU 426 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 1sb3D1 GLU 426 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.28 1sb3D1 GLU 426 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1sb3D1 ARG 427 H -0.14 0.30 -0.27 -0.55 8.46 7.79 1sb3D1 ARG 427 HA -0.12 0.26 1.01 -0.75 4.34 4.74 1sb3D1 ARG 427 HB2 -0.15 0.03 -0.05 -0.04 1.90 1.69 1sb3D1 ARG 427 HB3 -0.10 -0.08 -0.05 -0.04 1.80 1.52 1sb3D1 ARG 427 HG2 -0.07 0.01 -0.24 -0.04 1.67 1.33 1sb3D1 ARG 427 HG3 -0.08 0.10 -0.03 -0.04 1.67 1.62 1sb3D1 ARG 427 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1sb3D1 ARG 427 HD3 -0.04 -0.07 -0.05 -0.04 3.22 3.02 1sb3D1 LYS 428 H -0.46 0.81 0.17 -0.55 8.42 8.39 1sb3D1 LYS 428 HA -0.53 -0.08 0.41 -0.75 4.32 3.37 1sb3D1 LYS 428 HB2 -2.04 -0.10 0.10 -0.04 1.87 -0.21 1sb3D1 LYS 428 HB3 -0.90 0.08 0.11 -0.04 1.79 1.04 1sb3D1 LYS 428 HG2 -0.96 -0.16 -0.03 -0.04 1.46 0.27 1sb3D1 LYS 428 HG3 -0.44 0.07 -0.25 -0.04 1.46 0.80 1sb3D1 LYS 428 HD2 -0.47 -0.07 0.12 -0.04 1.69 1.23 1sb3D1 LYS 428 HD3 -1.18 -0.05 -0.01 -0.04 1.68 0.40 1sb3D1 LYS 428 HE2 -0.02 -0.15 0.01 -0.04 2.99 2.79 1sb3D1 LYS 428 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.85 1sb3D1 GLY 429 H -0.24 0.08 0.26 -0.55 8.43 7.98 1sb3D1 GLY 429 HA2 -0.13 0.00 0.41 -0.51 4.01 3.78 1sb3D1 GLY 429 HA3 -0.13 0.11 0.61 -0.51 4.01 4.08 1sb3D1 LYS 430 H -0.14 0.61 -0.21 -0.55 8.42 8.12 1sb3D1 LYS 430 HA -0.07 0.15 0.83 -0.75 4.32 4.48 1sb3D1 LYS 430 HB2 -0.09 0.12 0.07 -0.04 1.87 1.92 1sb3D1 LYS 430 HB3 -0.06 -0.10 0.17 -0.04 1.79 1.76 1sb3D1 LYS 430 HG2 -0.06 -0.03 -0.11 -0.04 1.46 1.22 1sb3D1 LYS 430 HG3 -0.09 0.01 -0.63 -0.04 1.46 0.70 1sb3D1 LYS 430 HD2 -0.07 0.23 -0.01 -0.04 1.69 1.80 1sb3D1 LYS 430 HD3 -0.05 -0.12 -0.02 -0.04 1.68 1.44 1sb3D1 LYS 430 HE2 -0.06 -0.09 -0.07 -0.04 2.99 2.73 1sb3D1 LYS 430 HE3 -0.10 0.18 -0.17 -0.04 2.99 2.85 1sb3D1 LEU 431 H -0.08 0.10 -0.02 -0.55 8.37 7.83 1sb3D1 LEU 431 HA -0.05 0.17 0.88 -0.75 4.35 4.61 1sb3D1 LEU 431 HB2 -0.05 0.07 -0.02 -0.04 1.64 1.60 1sb3D1 LEU 431 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1sb3D1 LEU 431 HG -0.10 0.10 -0.15 -0.04 1.64 1.46 1sb3D1 LEU 431 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1sb3D1 LEU 431 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.77 1sb3D1 PRO 432 HA -0.03 0.02 0.43 -0.51 4.44 4.36 1sb3D1 PRO 432 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 1sb3D1 PRO 432 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.07 1sb3D1 PRO 432 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1sb3D1 PRO 432 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1sb3D1 PRO 432 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1sb3D1 PRO 432 HD3 -0.03 0.17 0.22 -0.04 3.65 3.98 1sb3D1 LYS 433 H -0.02 0.03 0.19 -0.55 8.42 8.06 1sb3D1 LYS 433 HA -0.03 0.13 0.51 -0.75 4.32 4.17 1sb3D1 LYS 433 HB2 -0.03 0.00 0.19 -0.04 1.87 1.99 1sb3D1 LYS 433 HB3 -0.02 -0.08 0.19 -0.04 1.79 1.85 1sb3D1 LYS 433 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 1sb3D1 LYS 433 HG3 -0.02 0.08 -0.14 -0.04 1.46 1.35 1sb3D1 LYS 433 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.64 1sb3D1 LYS 433 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 1sb3D1 LYS 433 HE2 -0.04 0.13 0.19 -0.04 2.99 3.22 1sb3D1 LYS 433 HE3 -0.04 -0.01 0.18 -0.04 2.99 3.08 1sb3D1 GLY 434 H -0.03 0.35 0.36 -0.55 8.43 8.56 1sb3D1 GLY 434 HA2 -0.01 0.12 0.47 -0.51 4.01 4.07 1sb3D1 GLY 434 HA3 -0.00 0.06 0.73 -0.51 4.01 4.29 1sb3D1 ARG 435 H -0.01 0.49 -0.03 -0.55 8.46 8.36 1sb3D1 ARG 435 HA 0.05 0.20 1.21 -0.75 4.34 5.05 1sb3D1 ARG 435 HB2 0.00 0.04 -0.00 -0.04 1.90 1.90 1sb3D1 ARG 435 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 1sb3D1 ARG 435 HG2 0.05 -0.02 -0.09 -0.04 1.67 1.58 1sb3D1 ARG 435 HG3 0.01 0.03 -0.26 -0.04 1.67 1.42 1sb3D1 ARG 435 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1sb3D1 ARG 435 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1sb3D1 GLY 436 H 0.06 0.59 0.42 -0.55 8.43 8.96 1sb3D1 GLY 436 HA2 -0.02 0.09 0.71 -0.51 4.01 4.28 1sb3D1 GLY 436 HA3 0.01 0.24 0.40 -0.51 4.01 4.15 1sb3D1 LEU 437 H -0.02 0.24 0.26 -0.55 8.37 8.31 1sb3D1 LEU 437 HA 0.16 0.41 1.07 -0.75 4.35 5.25 1sb3D1 LEU 437 HB2 -0.26 -0.08 0.08 -0.04 1.64 1.33 1sb3D1 LEU 437 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 1sb3D1 LEU 437 HG 0.01 0.01 -0.27 -0.04 1.64 1.35 1sb3D1 LEU 437 HD13 -0.19 -0.00 -0.20 -0.04 0.93 0.49 1sb3D1 LEU 437 HD23 0.25 0.02 -0.08 -0.04 0.89 1.05 1sb3D1 GLY 438 H 0.27 0.46 0.39 -0.55 8.43 9.01 1sb3D1 GLY 438 HA2 0.34 0.12 0.88 -0.51 4.01 4.84 1sb3D1 GLY 438 HA3 0.18 0.38 0.51 -0.51 4.01 4.57 1sb3D1 ILE 439 H 0.21 0.25 0.23 -0.55 8.25 8.39 1sb3D1 ILE 439 HA 0.00 0.34 1.11 -0.75 4.18 4.88 1sb3D1 ILE 439 HB -0.76 -0.02 -0.11 -0.04 1.89 0.96 1sb3D1 ILE 439 HG12 -0.38 -0.06 -0.13 -0.04 1.49 0.88 1sb3D1 ILE 439 HG13 -0.13 0.05 -0.26 -0.04 1.21 0.83 1sb3D1 ILE 439 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1sb3D1 ILE 439 HD13 -0.26 0.06 -0.07 -0.04 0.88 0.57 1sb3D1 ALA 440 H -0.00 0.45 0.35 -0.55 8.40 8.65 1sb3D1 ALA 440 HA 0.05 0.12 0.51 -0.75 4.34 4.26 1sb3D1 ALA 440 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1sb3D1 LEU 441 H 0.09 0.25 0.22 -0.55 8.37 8.37 1sb3D1 LEU 441 HA 0.01 0.34 1.12 -0.75 4.35 5.07 1sb3D1 LEU 441 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 1sb3D1 LEU 441 HB3 -0.11 0.01 0.03 -0.04 1.64 1.54 1sb3D1 LEU 441 HG -0.00 -0.04 -0.14 -0.04 1.64 1.41 1sb3D1 LEU 441 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 1sb3D1 LEU 441 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 1sb3D1 SER 442 H 0.03 0.58 0.42 -0.55 8.46 8.94 1sb3D1 SER 442 HA 0.08 0.12 0.43 -0.75 4.49 4.37 1sb3D1 SER 442 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 1sb3D1 SER 442 HB3 0.04 0.09 -0.09 -0.04 3.93 3.94 1sb3D1 HIS 443 H 0.24 0.31 0.25 -0.55 8.41 8.66 1sb3D1 HIS 443 HA -0.05 0.14 0.73 -0.75 4.63 4.70 1sb3D1 HIS 443 HB2 -0.53 0.06 0.15 -0.04 3.26 2.91 1sb3D1 HIS 443 HB3 -0.10 -0.02 -0.07 -0.04 3.20 2.98 1sb3D1 HIS 443 HD2 -1.10 -0.04 -0.18 -0.04 6.97 5.61 1sb3D1 HIS 443 HE1 -0.22 0.41 -0.02 -0.04 7.75 7.88 1sb3D1 PHE 444 H 0.05 0.47 0.38 -0.55 8.34 8.69 1sb3D1 PHE 444 HA -0.19 0.22 0.55 -0.75 4.62 4.44 1sb3D1 PHE 444 HB2 -0.10 0.06 -0.45 -0.04 3.15 2.62 1sb3D1 PHE 444 HB3 -0.07 -0.18 -0.09 -0.04 3.06 2.67 1sb3D1 PHE 444 HD2 -0.14 0.20 0.00 -0.04 7.28 7.29 1sb3D1 PHE 444 HE2 -0.28 0.08 -0.13 -0.04 7.38 7.01 1sb3D1 PHE 444 HZ -0.44 0.03 -0.06 -0.04 7.32 6.81 1sb3D1 VAL 445 H -1.28 0.12 0.10 -0.55 8.24 6.63 1sb3D1 VAL 445 HA -0.59 0.21 0.46 -0.75 4.13 3.45 1sb3D1 VAL 445 HB -0.37 0.12 -0.12 -0.04 2.12 1.71 1sb3D1 VAL 445 HG13 -0.42 0.03 -0.14 -0.04 0.97 0.40 1sb3D1 VAL 445 HG23 -0.51 -0.04 -0.10 -0.04 0.95 0.26 1sb3D1 SER 446 H -0.35 0.37 0.20 -0.55 8.46 8.13 1sb3D1 SER 446 HA -0.03 0.02 0.92 -0.75 4.49 4.65 1sb3D1 SER 446 HB2 -0.31 0.06 0.29 -0.04 3.95 3.95 1sb3D1 SER 446 HB3 0.00 -0.07 0.27 -0.04 3.93 4.10 1sb3D1 GLY 447 H -0.07 0.24 -0.47 -0.55 8.43 7.58 1sb3D1 GLY 447 HA2 -0.08 -0.06 0.17 -0.51 4.01 3.52 1sb3D1 GLY 447 HA3 -0.11 0.13 0.68 -0.51 4.01 4.20 1sb3D1 THR 448 H 0.01 0.05 0.09 -0.55 8.28 7.88 1sb3D1 THR 448 HA -0.03 0.25 0.63 -0.75 4.39 4.50 1sb3D1 THR 448 HB 0.21 -0.04 0.16 -0.04 4.32 4.60 1sb3D1 THR 448 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 1sb3D1 SER 449 H -0.05 0.61 0.30 -0.55 8.46 8.78 1sb3D1 SER 449 HA -0.04 -0.01 0.30 -0.75 4.49 3.98 1sb3D1 SER 449 HB2 0.07 -0.05 -0.07 -0.04 3.95 3.85 1sb3D1 SER 449 HB3 -0.03 -0.13 -0.04 -0.04 3.93 3.69 1sb3D1 THR 450 H 0.00 0.07 -0.54 -0.55 8.28 7.26 1sb3D1 THR 450 HA -0.01 0.25 0.96 -0.75 4.39 4.83 1sb3D1 THR 450 HB 0.02 -0.09 -0.01 -0.04 4.32 4.20 1sb3D1 THR 450 HG23 0.04 0.06 -0.10 -0.04 1.22 1.18 1sb3D1 PRO 451 HA 0.19 -0.01 0.44 -0.51 4.44 4.55 1sb3D1 PRO 451 HB2 0.24 0.19 0.00 -0.04 2.28 2.67 1sb3D1 PRO 451 HB3 0.20 -0.04 0.13 -0.04 2.02 2.27 1sb3D1 PRO 451 HG2 0.18 0.07 0.06 -0.04 2.03 2.31 1sb3D1 PRO 451 HG3 -0.15 0.02 0.05 -0.04 2.03 1.90 1sb3D1 PRO 451 HD2 0.30 0.08 0.13 -0.04 3.68 4.15 1sb3D1 PRO 451 HD3 -0.14 0.23 0.19 -0.04 3.65 3.89 1sb3D1 LYS 452 H 0.23 0.07 0.18 -0.55 8.42 8.35 1sb3D1 LYS 452 HA -0.01 0.10 0.43 -0.75 4.32 4.08 1sb3D1 LYS 452 HB2 -0.12 -0.04 0.14 -0.04 1.87 1.81 1sb3D1 LYS 452 HB3 -0.38 0.05 0.10 -0.04 1.79 1.52 1sb3D1 LYS 452 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1sb3D1 LYS 452 HG3 0.08 -0.04 0.09 -0.04 1.46 1.55 1sb3D1 LYS 452 HD2 -0.30 0.01 0.07 -0.04 1.69 1.43 1sb3D1 LYS 452 HD3 -0.31 0.11 -0.01 -0.04 1.68 1.43 1sb3D1 LYS 452 HE2 -0.14 -0.00 0.00 -0.04 2.99 2.81 1sb3D1 LYS 452 HE3 0.14 -0.04 -0.01 -0.04 2.99 3.04 1sb3D1 HIS 453 H 0.25 0.02 -0.17 -0.55 8.41 7.97 1sb3D1 HIS 453 HA 0.10 0.20 0.87 -0.75 4.63 5.05 1sb3D1 HIS 453 HB2 0.18 -0.06 0.04 -0.04 3.26 3.38 1sb3D1 HIS 453 HB3 0.08 0.08 -0.09 -0.04 3.20 3.22 1sb3D1 HIS 453 HD2 -0.04 0.06 -0.03 -0.04 6.97 6.90 1sb3D1 HIS 453 HE1 -0.72 -0.02 0.02 -0.04 7.75 6.98 1sb3D1 TRP 454 H 0.31 0.21 0.06 -0.55 7.97 8.00 1sb3D1 TRP 454 HA 0.08 0.09 0.72 -0.75 4.62 4.76 1sb3D1 TRP 454 HB2 0.03 0.06 0.04 -0.04 3.23 3.32 1sb3D1 TRP 454 HB3 0.04 0.02 0.18 -0.04 3.23 3.43 1sb3D1 TRP 454 HD1 0.03 0.02 -0.04 -0.04 7.22 7.19 1sb3D1 TRP 454 HE1 0.02 0.03 -0.08 -0.04 10.20 10.13 1sb3D1 TRP 454 HE3 0.07 0.08 0.02 -0.04 7.59 7.72 1sb3D1 TRP 454 HZ2 0.02 0.05 -0.02 -0.04 7.44 7.45 1sb3D1 TRP 454 HZ3 0.13 0.07 0.02 -0.04 7.13 7.31 1sb3D1 TRP 454 HH2 0.04 0.06 -0.01 -0.04 7.19 7.24 1sb3D1 THR 455 H -0.49 0.18 0.21 -0.55 8.28 7.63 1sb3D1 THR 455 HA -0.38 0.27 0.89 -0.75 4.39 4.42 1sb3D1 THR 455 HB -0.17 0.04 0.08 -0.04 4.32 4.23 1sb3D1 THR 455 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.92 1sb3D1 GLY 456 H -2.13 0.02 0.07 -0.55 8.43 5.86 1sb3D1 GLY 456 HA2 -1.23 0.02 0.28 -0.51 4.01 2.58 1sb3D1 GLY 456 HA3 -0.58 0.10 0.39 -0.51 4.01 3.41 1sb3D1 GLU 457 H -0.34 -0.10 -0.29 -0.55 8.60 7.33 1sb3D1 GLU 457 HA -0.13 0.19 0.61 -0.75 4.29 4.21 1sb3D1 GLU 457 HB2 -0.09 -0.07 -0.02 -0.04 2.09 1.86 1sb3D1 GLU 457 HB3 -0.08 0.07 0.05 -0.04 1.99 1.99 1sb3D1 GLU 457 HG2 -0.11 0.04 -0.05 -0.04 2.34 2.18 1sb3D1 GLU 457 HG3 -0.17 0.05 -0.18 -0.04 2.34 2.00 1sb3D1 PRO 458 HA -0.16 0.06 0.44 -0.51 4.44 4.27 1sb3D1 PRO 458 HB2 -0.03 0.01 0.08 -0.04 2.28 2.29 1sb3D1 PRO 458 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 1sb3D1 PRO 458 HG2 -0.04 -0.01 -0.02 -0.04 2.03 1.91 1sb3D1 PRO 458 HG3 -0.05 0.07 0.04 -0.04 2.03 2.05 1sb3D1 PRO 458 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 1sb3D1 PRO 458 HD3 -0.07 0.19 0.12 -0.04 3.65 3.85 1sb3D1 HIS 459 H -0.11 0.45 0.48 -0.55 8.41 8.69 1sb3D1 HIS 459 HA 0.03 0.11 0.62 -0.75 4.63 4.65 1sb3D1 HIS 459 HB2 0.08 0.04 0.09 -0.04 3.26 3.43 1sb3D1 HIS 459 HB3 0.09 -0.07 0.12 -0.04 3.20 3.29 1sb3D1 HIS 459 HD2 0.06 0.15 -0.18 -0.04 6.97 6.96 1sb3D1 HIS 459 HE1 0.06 0.23 0.13 -0.04 7.75 8.13 1sb3D1 ALA 460 H 0.08 0.31 -0.01 -0.55 8.40 8.22 1sb3D1 ALA 460 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1sb3D1 ALA 460 HB3 0.10 0.01 -0.18 -0.04 1.41 1.30 1sb3D1 THR 461 H -0.01 0.22 0.15 -0.55 8.28 8.10 1sb3D1 THR 461 HA -0.00 0.34 1.09 -0.75 4.39 5.06 1sb3D1 THR 461 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 1sb3D1 THR 461 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 1sb3D1 VAL 462 H -0.00 0.73 0.34 -0.55 8.24 8.76 1sb3D1 VAL 462 HA -0.02 0.21 1.06 -0.75 4.13 4.63 1sb3D1 VAL 462 HB -0.01 0.04 -0.17 -0.04 2.12 1.94 1sb3D1 VAL 462 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1sb3D1 VAL 462 HG23 -0.01 -0.04 -0.21 -0.04 0.95 0.65 1sb3D1 ASN 463 H -0.01 0.54 0.41 -0.55 8.53 8.92 1sb3D1 ASN 463 HA -0.01 0.35 1.29 -0.75 4.76 5.63 1sb3D1 ASN 463 HB2 -0.01 -0.04 0.21 -0.04 2.88 2.99 1sb3D1 ASN 463 HB3 -0.01 0.08 0.12 -0.04 2.79 2.93 1sb3D1 ASN 463 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1sb3D1 ASN 463 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1sb3D1 LEU 464 H 0.00 0.59 0.40 -0.55 8.37 8.81 1sb3D1 LEU 464 HA 0.00 0.33 1.03 -0.75 4.35 4.95 1sb3D1 LEU 464 HB2 0.01 -0.05 0.01 -0.04 1.64 1.58 1sb3D1 LEU 464 HB3 0.02 0.04 -0.03 -0.04 1.64 1.62 1sb3D1 LEU 464 HG 0.01 -0.07 -0.37 -0.04 1.64 1.17 1sb3D1 LEU 464 HD13 0.02 0.03 -0.28 -0.04 0.93 0.66 1sb3D1 LEU 464 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1sb3D1 LYS 465 H 0.00 0.50 0.37 -0.55 8.42 8.74 1sb3D1 LYS 465 HA 0.01 0.39 1.13 -0.75 4.32 5.09 1sb3D1 LYS 465 HB2 0.00 0.00 -0.04 -0.04 1.87 1.80 1sb3D1 LYS 465 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.81 1sb3D1 LYS 465 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 1sb3D1 LYS 465 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 1sb3D1 LYS 465 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.53 1sb3D1 LYS 465 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 1sb3D1 LYS 465 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1sb3D1 LYS 465 HE3 -0.01 0.00 -0.35 -0.04 2.99 2.59 1sb3D1 LEU 466 H 0.01 0.82 0.31 -0.55 8.37 8.96 1sb3D1 LEU 466 HA 0.01 0.22 0.84 -0.75 4.35 4.66 1sb3D1 LEU 466 HB2 0.06 -0.00 -0.12 -0.04 1.64 1.53 1sb3D1 LEU 466 HB3 0.03 -0.00 0.05 -0.04 1.64 1.68 1sb3D1 LEU 466 HG 0.00 0.01 -0.30 -0.04 1.64 1.31 1sb3D1 LEU 466 HD13 0.11 -0.03 -0.19 -0.04 0.93 0.78 1sb3D1 LEU 466 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1sb3D1 ASP 467 H -0.05 0.21 0.12 -0.55 8.40 8.13 1sb3D1 ASP 467 HA 0.03 0.26 0.89 -0.75 4.63 5.06 1sb3D1 ASP 467 HB2 0.00 0.06 -0.07 -0.04 2.71 2.66 1sb3D1 ASP 467 HB3 -0.10 -0.07 0.05 -0.04 2.70 2.53 1sb3D1 PHE 468 H 0.26 0.15 0.11 -0.55 8.34 8.31 1sb3D1 PHE 468 HA -0.01 0.14 0.21 -0.75 4.62 4.20 1sb3D1 PHE 468 HB2 -0.01 0.06 0.05 -0.04 3.15 3.21 1sb3D1 PHE 468 HB3 -0.01 0.00 0.13 -0.04 3.06 3.14 1sb3D1 PHE 468 HD2 0.00 0.00 -0.11 -0.04 7.28 7.13 1sb3D1 PHE 468 HE2 0.00 0.02 -0.04 -0.04 7.38 7.33 1sb3D1 PHE 468 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1sb3D1 ASP 469 H -1.14 -0.01 -0.39 -0.55 8.40 6.32 1sb3D1 ASP 469 HA -0.43 0.12 0.46 -0.75 4.63 4.03 1sb3D1 ASP 469 HB2 -0.30 0.04 0.05 -0.04 2.71 2.46 1sb3D1 ASP 469 HB3 -1.01 0.00 0.05 -0.04 2.70 1.70 1sb3D1 GLY 470 H -0.15 0.44 -0.18 -0.55 8.43 7.99 1sb3D1 GLY 470 HA2 0.12 0.04 0.22 -0.51 4.01 3.89 1sb3D1 GLY 470 HA3 0.08 0.13 0.58 -0.51 4.01 4.29 1sb3D1 GLY 471 H -0.09 -0.04 -0.28 -0.55 8.43 7.46 1sb3D1 GLY 471 HA2 -0.03 0.18 0.60 -0.51 4.01 4.24 1sb3D1 GLY 471 HA3 -0.05 -0.03 0.23 -0.51 4.01 3.66 1sb3D1 ILE 472 H -0.03 0.64 0.37 -0.55 8.25 8.68 1sb3D1 ILE 472 HA 0.02 0.28 0.98 -0.75 4.18 4.70 1sb3D1 ILE 472 HB -0.02 0.00 0.08 -0.04 1.89 1.91 1sb3D1 ILE 472 HG12 0.12 -0.00 -0.10 -0.04 1.49 1.47 1sb3D1 ILE 472 HG13 0.07 0.06 -0.12 -0.04 1.21 1.18 1sb3D1 ILE 472 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 1sb3D1 ILE 472 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1sb3D1 THR 473 H -0.00 0.61 0.38 -0.55 8.28 8.72 1sb3D1 THR 473 HA -0.02 0.22 1.09 -0.75 4.39 4.93 1sb3D1 THR 473 HB -0.01 -0.04 0.16 -0.04 4.32 4.38 1sb3D1 THR 473 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 1sb3D1 LEU 474 H -0.02 0.73 0.32 -0.55 8.37 8.86 1sb3D1 LEU 474 HA -0.01 0.28 1.02 -0.75 4.35 4.89 1sb3D1 LEU 474 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.52 1sb3D1 LEU 474 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 1sb3D1 LEU 474 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 1sb3D1 LEU 474 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1sb3D1 LEU 474 HD23 -0.02 -0.04 -0.36 -0.04 0.89 0.43 1sb3D1 LEU 475 H -0.01 0.77 0.32 -0.55 8.37 8.91 1sb3D1 LEU 475 HA -0.03 0.28 1.16 -0.75 4.35 5.01 1sb3D1 LEU 475 HB2 -0.02 -0.04 0.20 -0.04 1.64 1.75 1sb3D1 LEU 475 HB3 -0.02 0.01 0.03 -0.04 1.64 1.61 1sb3D1 LEU 475 HG -0.02 -0.05 -0.33 -0.04 1.64 1.21 1sb3D1 LEU 475 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.74 1sb3D1 LEU 475 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1sb3D1 THR 476 H -0.03 0.59 0.38 -0.55 8.28 8.66 1sb3D1 THR 476 HA -0.03 0.31 1.02 -0.75 4.39 4.94 1sb3D1 THR 476 HB -0.03 0.10 -0.05 -0.04 4.32 4.30 1sb3D1 THR 476 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 1sb3D1 GLY 477 H -0.04 0.35 0.15 -0.55 8.43 8.35 1sb3D1 GLY 477 HA2 -0.03 -0.04 0.62 -0.51 4.01 4.05 1sb3D1 GLY 477 HA3 -0.04 0.23 0.31 -0.51 4.01 4.00 1sb3D1 ALA 478 H -0.04 0.03 -0.32 -0.55 8.40 7.52 1sb3D1 ALA 478 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 1sb3D1 ALA 478 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.24 1sb3D1 ALA 479 H -0.05 0.06 0.11 -0.55 8.40 7.98 1sb3D1 ALA 479 HA -0.07 0.26 0.64 -0.75 4.34 4.42 1sb3D1 ALA 479 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1sb3D1 ASP 480 H -0.11 0.41 0.16 -0.55 8.40 8.32 1sb3D1 ASP 480 HA -0.07 -0.17 0.71 -0.75 4.63 4.35 1sb3D1 ASP 480 HB2 -0.10 0.12 0.08 -0.04 2.71 2.76 1sb3D1 ASP 480 HB3 -0.15 0.22 0.15 -0.04 2.70 2.88 1sb3D1 ILE 481 H -0.06 -0.05 0.22 -0.55 8.25 7.81 1sb3D1 ILE 481 HA -0.06 0.36 0.81 -0.75 4.18 4.53 1sb3D1 ILE 481 HB -0.15 0.00 0.07 -0.04 1.89 1.77 1sb3D1 ILE 481 HG12 -0.08 -0.15 0.10 -0.04 1.49 1.32 1sb3D1 ILE 481 HG13 -0.14 0.02 -0.12 -0.04 1.21 0.93 1sb3D1 ILE 481 HG23 -0.08 0.08 -0.19 -0.04 0.93 0.70 1sb3D1 ILE 481 HD13 -0.12 -0.01 0.03 -0.04 0.88 0.74 1sb3D1 GLY 482 H -0.03 -0.09 -0.05 -0.55 8.43 7.71 1sb3D1 GLY 482 HA2 0.04 0.09 0.30 -0.51 4.01 3.93 1sb3D1 GLY 482 HA3 0.02 0.33 0.88 -0.51 4.01 4.73 1sb3D1 GLN 483 H -0.03 -0.13 -0.00 -0.55 8.47 7.76 1sb3D1 GLN 483 HA 0.01 0.31 0.51 -0.75 4.36 4.43 1sb3D1 GLN 483 HB2 0.00 0.11 0.07 -0.04 2.15 2.28 1sb3D1 GLN 483 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1sb3D1 GLN 483 HG2 -0.02 0.02 -0.34 -0.04 2.40 2.02 1sb3D1 GLN 483 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 1sb3D1 GLN 483 HE21 -0.05 0.40 0.20 -0.04 6.97 7.48 1sb3D1 GLN 483 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.63 1sb3D1 GLY 484 H -0.02 -0.17 -0.03 -0.55 8.43 7.67 1sb3D1 GLY 484 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 1sb3D1 GLY 484 HA3 -0.01 0.35 0.77 -0.51 4.01 4.61 1sb3D1 SER 485 H -0.03 0.00 0.07 -0.55 8.46 7.95 1sb3D1 SER 485 HA -0.03 0.10 0.25 -0.75 4.49 4.06 1sb3D1 SER 485 HB2 -0.04 0.10 -0.13 -0.04 3.95 3.84 1sb3D1 SER 485 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81 1sb3D1 ASN 486 H -0.05 -0.02 -0.27 -0.55 8.53 7.65 1sb3D1 ASN 486 HA -0.05 0.17 0.31 -0.75 4.76 4.44 1sb3D1 ASN 486 HB2 -0.05 -0.15 -0.02 -0.04 2.88 2.63 1sb3D1 ASN 486 HB3 -0.05 0.14 -0.07 -0.04 2.79 2.76 1sb3D1 ASN 486 HD21 -0.18 0.13 -0.03 -0.04 7.03 6.91 1sb3D1 ASN 486 HD22 -0.14 -0.03 -0.04 -0.04 7.74 7.49 1sb3D1 THR 487 H -0.03 0.07 -0.31 -0.55 8.28 7.46 1sb3D1 THR 487 HA -0.02 0.16 0.53 -0.75 4.39 4.30 1sb3D1 THR 487 HB -0.02 0.11 0.18 -0.04 4.32 4.55 1sb3D1 THR 487 HG23 -0.02 0.07 -0.07 -0.04 1.22 1.15 1sb3D1 MET 488 H -0.02 0.52 0.04 -0.55 8.47 8.46 1sb3D1 MET 488 HA -0.02 0.05 0.32 -0.75 4.52 4.12 1sb3D1 MET 488 HB2 -0.02 -0.02 0.00 -0.04 2.15 2.08 1sb3D1 MET 488 HB3 -0.02 -0.00 0.09 -0.04 2.03 2.05 1sb3D1 MET 488 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.59 1sb3D1 MET 488 HG3 -0.02 -0.11 -0.06 -0.04 2.56 2.33 1sb3D1 MET 488 HE3 -0.03 -0.02 -0.21 -0.04 2.10 1.81 1sb3D1 ALA 489 H -0.03 0.58 -0.22 -0.55 8.40 8.19 1sb3D1 ALA 489 HA -0.02 0.02 0.25 -0.75 4.34 3.84 1sb3D1 ALA 489 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1sb3D1 SER 490 H -0.03 0.27 -0.41 -0.55 8.46 7.74 1sb3D1 SER 490 HA -0.02 0.05 0.38 -0.75 4.49 4.15 1sb3D1 SER 490 HB2 -0.03 0.04 0.20 -0.04 3.95 4.12 1sb3D1 SER 490 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 1sb3D1 GLN 491 H -0.03 0.65 -0.05 -0.55 8.47 8.50 1sb3D1 GLN 491 HA -0.05 0.02 0.36 -0.75 4.36 3.93 1sb3D1 GLN 491 HB2 -0.04 0.08 0.13 -0.04 2.15 2.29 1sb3D1 GLN 491 HB3 -0.08 -0.04 -0.14 -0.04 2.02 1.73 1sb3D1 GLN 491 HG2 -0.05 0.01 -0.03 -0.04 2.40 2.29 1sb3D1 GLN 491 HG3 -0.04 0.09 -0.05 -0.04 2.39 2.35 1sb3D1 GLN 491 HE21 -0.05 0.15 0.13 -0.04 6.97 7.17 1sb3D1 GLN 491 HE22 -0.06 0.18 0.03 -0.04 7.69 7.80 1sb3D1 VAL 492 H 0.01 0.48 -0.12 -0.55 8.24 8.06 1sb3D1 VAL 492 HA 0.08 0.03 0.39 -0.75 4.13 3.88 1sb3D1 VAL 492 HB 0.28 0.01 0.01 -0.04 2.12 2.38 1sb3D1 VAL 492 HG13 0.11 0.01 -0.02 -0.04 0.97 1.04 1sb3D1 VAL 492 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1sb3D1 ALA 493 H 0.02 0.43 -0.26 -0.55 8.40 8.03 1sb3D1 ALA 493 HA 0.04 0.07 0.41 -0.75 4.34 4.11 1sb3D1 ALA 493 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 1sb3D1 ALA 494 H -0.02 0.68 -0.13 -0.55 8.40 8.39 1sb3D1 ALA 494 HA -0.03 0.00 0.34 -0.75 4.34 3.89 1sb3D1 ALA 494 HB3 -0.06 0.06 -0.12 -0.04 1.41 1.25 1sb3D1 GLU 495 H -0.04 0.48 -0.20 -0.55 8.60 8.29 1sb3D1 GLU 495 HA -0.09 -0.01 0.44 -0.75 4.29 3.88 1sb3D1 GLU 495 HB2 -0.25 -0.07 0.20 -0.04 2.09 1.93 1sb3D1 GLU 495 HB3 -0.10 0.12 0.18 -0.04 1.99 2.16 1sb3D1 GLU 495 HG2 -1.05 -0.03 0.03 -0.04 2.34 1.26 1sb3D1 GLU 495 HG3 -0.15 0.10 -0.14 -0.04 2.34 2.11 1sb3D1 VAL 496 H 0.13 0.43 -0.12 -0.55 8.24 8.13 1sb3D1 VAL 496 HA 0.13 0.03 0.40 -0.75 4.13 3.94 1sb3D1 VAL 496 HB 0.07 0.07 0.13 -0.04 2.12 2.35 1sb3D1 VAL 496 HG13 0.04 0.00 -0.23 -0.04 0.97 0.74 1sb3D1 VAL 496 HG23 0.13 0.02 0.10 -0.04 0.95 1.15 1sb3D1 LEU 497 H 0.03 0.37 -0.30 -0.55 8.37 7.93 1sb3D1 LEU 497 HA 0.05 0.10 0.48 -0.75 4.35 4.23 1sb3D1 LEU 497 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 1sb3D1 LEU 497 HB3 0.11 -0.07 0.03 -0.04 1.64 1.67 1sb3D1 LEU 497 HG 0.06 -0.01 -0.05 -0.04 1.64 1.61 1sb3D1 LEU 497 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1sb3D1 LEU 497 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.93 1sb3D1 GLY 498 H -0.02 0.38 -0.39 -0.55 8.43 7.85 1sb3D1 GLY 498 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 1sb3D1 GLY 498 HA3 -0.08 0.05 0.38 -0.51 4.01 3.85 1sb3D1 VAL 499 H -0.07 0.29 -0.17 -0.55 8.24 7.74 1sb3D1 VAL 499 HA -0.14 0.14 0.88 -0.75 4.13 4.26 1sb3D1 VAL 499 HB -0.31 -0.09 0.09 -0.04 2.12 1.77 1sb3D1 VAL 499 HG13 -0.46 0.04 -0.16 -0.04 0.97 0.35 1sb3D1 VAL 499 HG23 -0.12 0.01 -0.17 -0.04 0.95 0.63 1sb3D1 ARG 500 H -0.15 0.11 0.09 -0.55 8.46 7.97 1sb3D1 ARG 500 HA -0.07 0.19 0.62 -0.75 4.34 4.33 1sb3D1 ARG 500 HB2 -0.09 0.00 0.08 -0.04 1.90 1.86 1sb3D1 ARG 500 HB3 -0.06 -0.09 0.06 -0.04 1.80 1.67 1sb3D1 ARG 500 HG2 -0.05 0.06 -0.01 -0.04 1.67 1.63 1sb3D1 ARG 500 HG3 -0.07 0.02 -0.13 -0.04 1.67 1.46 1sb3D1 ARG 500 HD2 -0.04 0.08 -0.04 -0.04 3.22 3.19 1sb3D1 ARG 500 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.10 1sb3D1 LEU 501 H -0.06 0.21 0.11 -0.55 8.37 8.09 1sb3D1 LEU 501 HA -0.06 0.10 0.33 -0.75 4.35 3.97 1sb3D1 LEU 501 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 1sb3D1 LEU 501 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 1sb3D1 LEU 501 HG -0.04 0.02 -0.08 -0.04 1.64 1.50 1sb3D1 LEU 501 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1sb3D1 LEU 501 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1sb3D1 SER 502 H -0.05 0.06 -0.23 -0.55 8.46 7.70 1sb3D1 SER 502 HA -0.04 0.10 0.32 -0.75 4.49 4.11 1sb3D1 SER 502 HB2 -0.03 0.04 0.06 -0.04 3.95 3.97 1sb3D1 SER 502 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.89 1sb3D1 ARG 503 H -0.09 0.50 -0.52 -0.55 8.46 7.80 1sb3D1 ARG 503 HA -0.08 0.10 0.60 -0.75 4.34 4.21 1sb3D1 ARG 503 HB2 -0.18 -0.11 0.08 -0.04 1.90 1.65 1sb3D1 ARG 503 HB3 -0.17 0.09 0.03 -0.04 1.80 1.70 1sb3D1 ARG 503 HG2 -0.13 -0.14 0.20 -0.04 1.67 1.56 1sb3D1 ARG 503 HG3 -0.13 0.01 0.15 -0.04 1.67 1.67 1sb3D1 ARG 503 HD2 -0.66 -0.05 0.01 -0.04 3.22 2.48 1sb3D1 ARG 503 HD3 -0.56 0.19 0.08 -0.04 3.22 2.88 1sb3D1 ILE 504 H -0.06 0.47 -0.22 -0.55 8.25 7.90 1sb3D1 ILE 504 HA -0.04 0.37 1.11 -0.75 4.18 4.87 1sb3D1 ILE 504 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1sb3D1 ILE 504 HG12 -0.03 0.04 -0.17 -0.04 1.49 1.28 1sb3D1 ILE 504 HG13 -0.06 -0.06 -0.28 -0.04 1.21 0.76 1sb3D1 ILE 504 HG23 -0.03 -0.04 -0.25 -0.04 0.93 0.57 1sb3D1 ILE 504 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1sb3D1 ARG 505 H -0.03 0.75 0.38 -0.55 8.46 9.01 1sb3D1 ARG 505 HA -0.02 0.12 0.84 -0.75 4.34 4.52 1sb3D1 ARG 505 HB2 -0.02 0.02 0.14 -0.04 1.90 1.99 1sb3D1 ARG 505 HB3 -0.02 -0.01 -0.08 -0.04 1.80 1.65 1sb3D1 ARG 505 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 1sb3D1 ARG 505 HG3 -0.03 0.05 -0.12 -0.04 1.67 1.54 1sb3D1 ARG 505 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1sb3D1 ARG 505 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.09 1sb3D1 VAL 506 H -0.03 0.15 0.11 -0.55 8.24 7.91 1sb3D1 VAL 506 HA -0.03 0.32 1.01 -0.75 4.13 4.67 1sb3D1 VAL 506 HB -0.04 -0.09 0.10 -0.04 2.12 2.05 1sb3D1 VAL 506 HG13 -0.05 -0.04 -0.22 -0.04 0.97 0.62 1sb3D1 VAL 506 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.87 1sb3D1 ILE 507 H -0.03 0.76 0.37 -0.55 8.25 8.80 1sb3D1 ILE 507 HA -0.04 0.13 0.81 -0.75 4.18 4.31 1sb3D1 ILE 507 HB -0.03 -0.01 0.09 -0.04 1.89 1.90 1sb3D1 ILE 507 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.21 1sb3D1 ILE 507 HG13 -0.02 0.02 -0.10 -0.04 1.21 1.07 1sb3D1 ILE 507 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1sb3D1 ILE 507 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1sb3D1 SER 508 H -0.07 0.23 0.11 -0.55 8.46 8.18 1sb3D1 SER 508 HA -0.05 0.34 1.04 -0.75 4.49 5.07 1sb3D1 SER 508 HB2 -0.07 0.17 0.04 -0.04 3.95 4.05 1sb3D1 SER 508 HB3 -0.07 -0.08 -0.26 -0.04 3.93 3.48 1sb3D1 ALA 509 H -0.05 0.42 0.25 -0.55 8.40 8.47 1sb3D1 ALA 509 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1sb3D1 ALA 509 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.32 1sb3D1 ASP 510 H -0.02 0.16 -0.16 -0.55 8.40 7.84 1sb3D1 ASP 510 HA -0.01 0.23 0.78 -0.75 4.63 4.88 1sb3D1 ASP 510 HB2 -0.03 0.15 -0.02 -0.04 2.71 2.78 1sb3D1 ASP 510 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 1sb3D1 SER 511 H 0.03 0.65 0.20 -0.55 8.46 8.80 1sb3D1 SER 511 HA 0.04 0.10 0.29 -0.75 4.49 4.17 1sb3D1 SER 511 HB2 0.20 0.09 0.12 -0.04 3.95 4.32 1sb3D1 SER 511 HB3 0.19 -0.01 0.18 -0.04 3.93 4.24 1sb3D1 ALA 512 H 0.02 0.00 -0.42 -0.55 8.40 7.46 1sb3D1 ALA 512 HA 0.03 0.21 0.59 -0.75 4.34 4.41 1sb3D1 ALA 512 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 1sb3D1 LEU 513 H 0.00 0.32 -0.13 -0.55 8.37 8.02 1sb3D1 LEU 513 HA -0.00 0.27 0.97 -0.75 4.35 4.83 1sb3D1 LEU 513 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1sb3D1 LEU 513 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1sb3D1 LEU 513 HG -0.00 -0.10 -0.22 -0.04 1.64 1.27 1sb3D1 LEU 513 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1sb3D1 LEU 513 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.76 1sb3D1 THR 514 H -0.01 0.46 0.08 -0.55 8.28 8.27 1sb3D1 THR 514 HA -0.02 0.27 0.77 -0.75 4.39 4.65 1sb3D1 THR 514 HB -0.03 -0.04 -0.53 -0.04 4.32 3.68 1sb3D1 THR 514 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 1sb3D1 PRO 515 HA -0.04 0.09 0.42 -0.51 4.44 4.40 1sb3D1 PRO 515 HB2 -0.04 0.07 -0.04 -0.04 2.28 2.24 1sb3D1 PRO 515 HB3 -0.03 0.05 0.00 -0.04 2.02 2.01 1sb3D1 PRO 515 HG2 -0.03 -0.14 0.17 -0.04 2.03 1.99 1sb3D1 PRO 515 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.98 1sb3D1 PRO 515 HD2 -0.02 -0.07 -0.21 -0.04 3.68 3.33 1sb3D1 PRO 515 HD3 -0.02 0.22 0.09 -0.04 3.65 3.90 1sb3D1 LYS 516 H -0.08 0.14 0.13 -0.55 8.42 8.06 1sb3D1 LYS 516 HA -0.09 -0.00 0.38 -0.75 4.32 3.85 1sb3D1 LYS 516 HB2 -0.15 0.08 0.11 -0.04 1.87 1.87 1sb3D1 LYS 516 HB3 -0.21 0.01 0.05 -0.04 1.79 1.61 1sb3D1 LYS 516 HG2 -0.43 -0.07 -0.00 -0.04 1.46 0.92 1sb3D1 LYS 516 HG3 -0.65 0.04 -0.05 -0.04 1.46 0.75 1sb3D1 LYS 516 HD2 -0.38 -0.06 -0.78 -0.04 1.69 0.43 1sb3D1 LYS 516 HD3 -1.18 -0.03 -0.42 -0.04 1.68 0.00 1sb3D1 LYS 516 HE2 -0.73 0.02 -0.11 -0.04 2.99 2.13 1sb3D1 LYS 516 HE3 -0.31 0.04 -0.12 -0.04 2.99 2.56 1sb3D1 ASP 517 H -0.11 0.22 0.20 -0.55 8.40 8.15 1sb3D1 ASP 517 HA -0.09 0.25 0.82 -0.75 4.63 4.86 1sb3D1 ASP 517 HB2 -0.05 -0.05 -0.17 -0.04 2.71 2.40 1sb3D1 ASP 517 HB3 -0.05 0.06 -0.25 -0.04 2.70 2.43 1sb3D1 ASN 518 H -0.03 0.27 0.12 -0.55 8.53 8.34 1sb3D1 ASN 518 HA 0.05 0.10 0.39 -0.75 4.76 4.55 1sb3D1 ASN 518 HB2 0.09 0.05 0.15 -0.04 2.88 3.13 1sb3D1 ASN 518 HB3 0.35 -0.03 0.12 -0.04 2.79 3.19 1sb3D1 ASN 518 HD21 0.10 0.10 0.04 -0.04 7.03 7.22 1sb3D1 ASN 518 HD22 0.09 0.03 0.09 -0.04 7.74 7.91 1sb3D1 GLY 519 H -0.01 -0.02 -0.32 -0.55 8.43 7.53 1sb3D1 GLY 519 HA2 -0.01 0.06 0.40 -0.51 4.01 3.94 1sb3D1 GLY 519 HA3 0.05 0.24 0.92 -0.51 4.01 4.72 1sb3D1 SER 520 H 0.02 0.68 0.25 -0.55 8.46 8.87 1sb3D1 SER 520 HA -0.06 0.04 0.89 -0.75 4.49 4.60 1sb3D1 SER 520 HB2 -0.02 0.08 0.32 -0.04 3.95 4.28 1sb3D1 SER 520 HB3 -0.03 -0.13 0.18 -0.04 3.93 3.90 1sb3D1 TYR 521 H -0.27 0.49 0.07 -0.55 8.29 8.03 1sb3D1 TYR 521 HA 0.02 0.07 0.67 -0.75 4.56 4.56 1sb3D1 TYR 521 HB2 0.09 0.00 0.05 -0.04 3.06 3.16 1sb3D1 TYR 521 HB3 0.07 0.07 -0.25 -0.04 2.98 2.84 1sb3D1 TYR 521 HD2 0.09 -0.10 -0.29 -0.04 7.15 6.82 1sb3D1 TYR 521 HE2 0.11 0.13 -0.15 -0.04 6.85 6.90 1sb3D1 SER 522 H 0.21 0.20 0.10 -0.55 8.46 8.41 1sb3D1 SER 522 HA 0.34 0.07 0.29 -0.75 4.49 4.43 1sb3D1 SER 522 HB2 0.22 0.05 0.13 -0.04 3.95 4.30 1sb3D1 SER 522 HB3 0.43 0.10 -0.03 -0.04 3.93 4.38 1sb3D1 SER 523 H 0.02 0.01 -0.53 -0.55 8.46 7.40 1sb3D1 SER 523 HA -0.00 -0.08 0.23 -0.75 4.49 3.88 1sb3D1 SER 523 HB2 0.14 0.41 -0.17 -0.04 3.95 4.29 1sb3D1 SER 523 HB3 0.05 -0.09 0.26 -0.04 3.93 4.11 1sb3D1 ARG 524 H -0.14 0.28 -0.16 -0.55 8.46 7.89 1sb3D1 ARG 524 HA -0.05 0.36 0.51 -0.75 4.34 4.41 1sb3D1 ARG 524 HB2 -0.10 0.07 0.08 -0.04 1.90 1.91 1sb3D1 ARG 524 HB3 -0.21 -0.02 0.06 -0.04 1.80 1.58 1sb3D1 ARG 524 HG2 -0.46 0.17 0.21 -0.04 1.67 1.54 1sb3D1 ARG 524 HG3 -0.19 -0.11 -0.09 -0.04 1.67 1.24 1sb3D1 ARG 524 HD2 -0.56 0.04 0.01 -0.04 3.22 2.67 1sb3D1 ARG 524 HD3 -0.62 0.09 0.01 -0.04 3.22 2.66 1sb3D1 VAL 525 H -0.05 -0.03 -0.13 -0.55 8.24 7.47 1sb3D1 VAL 525 HA -0.03 0.14 0.24 -0.75 4.13 3.73 1sb3D1 VAL 525 HB -0.03 -0.08 0.05 -0.04 2.12 2.02 1sb3D1 VAL 525 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 1sb3D1 VAL 525 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 1sb3D1 THR 526 H 0.00 0.05 -0.14 -0.55 8.28 7.64 1sb3D1 THR 526 HA -0.02 0.04 0.26 -0.75 4.39 3.92 1sb3D1 THR 526 HB 0.03 0.01 -0.08 -0.04 4.32 4.24 1sb3D1 THR 526 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.06 1sb3D1 PHE 527 H 0.12 0.05 -0.38 -0.55 8.34 7.57 1sb3D1 PHE 527 HA -0.14 0.13 0.23 -0.75 4.62 4.08 1sb3D1 PHE 527 HB2 -0.09 -0.10 0.08 -0.04 3.15 3.01 1sb3D1 PHE 527 HB3 -0.09 0.08 0.09 -0.04 3.06 3.10 1sb3D1 PHE 527 HD2 -0.16 -0.06 -0.13 -0.04 7.28 6.88 1sb3D1 PHE 527 HE2 -0.12 0.01 -0.11 -0.04 7.38 7.13 1sb3D1 PHE 527 HZ -0.17 -0.04 -0.33 -0.04 7.32 6.75 1sb3D1 MET 528 H 0.11 0.49 -0.04 -0.55 8.47 8.49 1sb3D1 MET 528 HA -0.04 0.15 0.59 -0.75 4.52 4.46 1sb3D1 MET 528 HB2 0.08 -0.01 0.09 -0.04 2.15 2.28 1sb3D1 MET 528 HB3 0.23 0.02 -0.13 -0.04 2.03 2.11 1sb3D1 MET 528 HG2 0.39 0.01 -0.09 -0.04 2.63 2.90 1sb3D1 MET 528 HG3 0.15 0.04 0.09 -0.04 2.56 2.79 1sb3D1 MET 528 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.91 1sb3D1 VAL 529 H -0.00 0.41 0.09 -0.55 8.24 8.18 1sb3D1 VAL 529 HA 0.00 0.06 0.39 -0.75 4.13 3.83 1sb3D1 VAL 529 HB -0.03 0.11 0.05 -0.04 2.12 2.21 1sb3D1 VAL 529 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1sb3D1 VAL 529 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1sb3D1 GLY 530 H -0.08 0.45 -0.30 -0.55 8.43 7.95 1sb3D1 GLY 530 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.79 1sb3D1 GLY 530 HA3 -0.10 0.21 0.30 -0.51 4.01 3.91 1sb3D1 ASN 531 H -0.27 0.37 -0.33 -0.55 8.53 7.75 1sb3D1 ASN 531 HA -0.26 0.02 0.40 -0.75 4.76 4.16 1sb3D1 ASN 531 HB2 -0.74 0.11 0.23 -0.04 2.88 2.44 1sb3D1 ASN 531 HB3 -0.40 -0.02 -0.00 -0.04 2.79 2.33 1sb3D1 ASN 531 HD21 -0.87 0.40 0.15 -0.04 7.03 6.67 1sb3D1 ASN 531 HD22 -1.83 -0.12 0.04 -0.04 7.74 5.79 1sb3D1 ALA 532 H -0.04 0.45 -0.31 -0.55 8.40 7.95 1sb3D1 ALA 532 HA 0.04 0.13 0.06 -0.75 4.34 3.83 1sb3D1 ALA 532 HB3 0.04 0.02 -0.24 -0.04 1.41 1.18 1sb3D1 SER 533 H -0.04 0.49 -0.41 -0.55 8.46 7.96 1sb3D1 SER 533 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1sb3D1 SER 533 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 1sb3D1 SER 533 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1sb3D1 ILE 534 H -0.06 0.58 -0.16 -0.55 8.25 8.06 1sb3D1 ILE 534 HA -0.01 0.03 0.34 -0.75 4.18 3.78 1sb3D1 ILE 534 HB -0.15 0.13 0.19 -0.04 1.89 2.03 1sb3D1 ILE 534 HG12 -0.11 0.03 0.02 -0.04 1.49 1.40 1sb3D1 ILE 534 HG13 -0.05 0.01 0.02 -0.04 1.21 1.15 1sb3D1 ILE 534 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.57 1sb3D1 ILE 534 HD13 -0.47 -0.01 -0.02 -0.04 0.88 0.34 1sb3D1 SER 535 H -0.04 0.57 -0.24 -0.55 8.46 8.21 1sb3D1 SER 535 HA -0.02 0.02 0.36 -0.75 4.49 4.10 1sb3D1 SER 535 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1sb3D1 SER 535 HB3 0.01 0.05 0.24 -0.04 3.93 4.19 1sb3D1 ALA 536 H -0.00 0.49 -0.19 -0.55 8.40 8.14 1sb3D1 ALA 536 HA 0.00 0.06 0.21 -0.75 4.34 3.85 1sb3D1 ALA 536 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1sb3D1 ALA 537 H 0.01 0.66 -0.12 -0.55 8.40 8.40 1sb3D1 ALA 537 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 1sb3D1 ALA 537 HB3 0.03 0.02 0.13 -0.04 1.41 1.56 1sb3D1 GLU 538 H 0.00 0.56 -0.25 -0.55 8.60 8.37 1sb3D1 GLU 538 HA 0.02 0.03 0.43 -0.75 4.29 4.01 1sb3D1 GLU 538 HB2 -0.00 0.10 0.08 -0.04 2.09 2.22 1sb3D1 GLU 538 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1sb3D1 GLU 538 HG2 -0.01 0.10 0.10 -0.04 2.34 2.48 1sb3D1 GLU 538 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.18 1sb3D1 GLU 539 H 0.01 0.46 -0.14 -0.55 8.60 8.39 1sb3D1 GLU 539 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1sb3D1 GLU 539 HB2 0.01 0.19 0.21 -0.04 2.09 2.46 1sb3D1 GLU 539 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 1sb3D1 GLU 539 HG2 0.00 0.10 0.14 -0.04 2.34 2.55 1sb3D1 GLU 539 HG3 0.00 0.11 0.13 -0.04 2.34 2.54 1sb3D1 LEU 540 H 0.03 0.54 -0.14 -0.55 8.37 8.25 1sb3D1 LEU 540 HA 0.03 0.01 0.32 -0.75 4.35 3.96 1sb3D1 LEU 540 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 1sb3D1 LEU 540 HB3 0.06 0.11 0.07 -0.04 1.64 1.84 1sb3D1 LEU 540 HG 0.11 0.01 -0.24 -0.04 1.64 1.48 1sb3D1 LEU 540 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1sb3D1 LEU 540 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 1sb3D1 LYS 541 H 0.06 0.69 -0.14 -0.55 8.42 8.48 1sb3D1 LYS 541 HA 0.15 -0.02 0.38 -0.75 4.32 4.07 1sb3D1 LYS 541 HB2 0.07 0.13 0.09 -0.04 1.87 2.11 1sb3D1 LYS 541 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 1sb3D1 LYS 541 HG2 0.10 -0.12 -0.02 -0.04 1.46 1.38 1sb3D1 LYS 541 HG3 0.08 0.02 0.04 -0.04 1.46 1.55 1sb3D1 LYS 541 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1sb3D1 LYS 541 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1sb3D1 LYS 541 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1sb3D1 LYS 541 HE3 -0.02 0.14 0.05 -0.04 2.99 3.12 1sb3D1 GLY 542 H 0.04 0.63 -0.22 -0.55 8.43 8.34 1sb3D1 GLY 542 HA2 0.04 -0.03 0.41 -0.51 4.01 3.93 1sb3D1 GLY 542 HA3 0.03 0.08 0.32 -0.51 4.01 3.92 1sb3D1 VAL 543 H 0.03 0.41 -0.21 -0.55 8.24 7.91 1sb3D1 VAL 543 HA -0.00 0.03 0.50 -0.75 4.13 3.91 1sb3D1 VAL 543 HB 0.01 0.11 0.14 -0.04 2.12 2.33 1sb3D1 VAL 543 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1sb3D1 VAL 543 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1sb3D1 LEU 544 H 0.03 0.49 -0.16 -0.55 8.37 8.18 1sb3D1 LEU 544 HA -0.14 0.06 0.42 -0.75 4.35 3.94 1sb3D1 LEU 544 HB2 0.16 0.11 0.12 -0.04 1.64 1.99 1sb3D1 LEU 544 HB3 -0.26 -0.08 -0.05 -0.04 1.64 1.21 1sb3D1 LEU 544 HG 0.01 0.19 -0.01 -0.04 1.64 1.78 1sb3D1 LEU 544 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.84 1sb3D1 LEU 544 HD23 -0.21 -0.02 -0.15 -0.04 0.89 0.47 1sb3D1 VAL 545 H 0.12 0.78 0.03 -0.55 8.24 8.61 1sb3D1 VAL 545 HA 0.22 -0.01 0.37 -0.75 4.13 3.95 1sb3D1 VAL 545 HB 0.09 0.10 0.13 -0.04 2.12 2.40 1sb3D1 VAL 545 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1sb3D1 VAL 545 HG23 0.19 0.01 -0.02 -0.04 0.95 1.09 1sb3D1 LYS 546 H 0.02 0.50 -0.33 -0.55 8.42 8.05 1sb3D1 LYS 546 HA 0.01 -0.04 0.40 -0.75 4.32 3.94 1sb3D1 LYS 546 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1sb3D1 LYS 546 HB3 -0.01 0.21 0.14 -0.04 1.79 2.09 1sb3D1 LYS 546 HG2 -0.02 0.06 -0.26 -0.04 1.46 1.20 1sb3D1 LYS 546 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 1sb3D1 LYS 546 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 1sb3D1 LYS 546 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1sb3D1 LYS 546 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 1sb3D1 LYS 546 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1sb3D1 ALA 547 H -0.06 0.39 -0.23 -0.55 8.40 7.95 1sb3D1 ALA 547 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1sb3D1 ALA 547 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 1sb3D1 ALA 548 H -0.14 0.72 -0.09 -0.55 8.40 8.35 1sb3D1 ALA 548 HA -0.13 -0.01 0.39 -0.75 4.34 3.83 1sb3D1 ALA 548 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 1sb3D1 ALA 549 H 0.00 0.72 -0.20 -0.55 8.40 8.38 1sb3D1 ALA 549 HA 0.02 -0.06 0.21 -0.75 4.34 3.75 1sb3D1 ALA 549 HB3 0.02 0.07 -0.10 -0.04 1.41 1.35 1sb3D1 LYS 550 H -0.02 0.52 -0.23 -0.55 8.42 8.14 1sb3D1 LYS 550 HA -0.01 0.01 0.44 -0.75 4.32 4.01 1sb3D1 LYS 550 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 1sb3D1 LYS 550 HB3 -0.03 0.13 0.16 -0.04 1.79 2.01 1sb3D1 LYS 550 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1sb3D1 LYS 550 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 1sb3D1 LYS 550 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1sb3D1 LYS 550 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.66 1sb3D1 LYS 550 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1sb3D1 LYS 550 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1sb3D1 LYS 551 H -0.04 0.47 -0.23 -0.55 8.42 8.07 1sb3D1 LYS 551 HA -0.02 0.07 0.53 -0.75 4.32 4.15 1sb3D1 LYS 551 HB2 -0.05 0.04 0.09 -0.04 1.87 1.92 1sb3D1 LYS 551 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1sb3D1 LYS 551 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 1sb3D1 LYS 551 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 1sb3D1 LYS 551 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.60 1sb3D1 LYS 551 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 1sb3D1 LYS 551 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1sb3D1 LYS 551 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1sb3D1 LEU 552 H -0.01 0.58 -0.14 -0.55 8.37 8.25 1sb3D1 LEU 552 HA 0.00 0.06 0.56 -0.75 4.35 4.23 1sb3D1 LEU 552 HB2 0.02 0.06 -0.02 -0.04 1.64 1.66 1sb3D1 LEU 552 HB3 0.02 -0.09 0.00 -0.04 1.64 1.53 1sb3D1 LEU 552 HG 0.01 0.04 -0.06 -0.04 1.64 1.59 1sb3D1 LEU 552 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.76 1sb3D1 LEU 552 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1sb3D1 ASP 553 H -0.00 0.24 -0.60 -0.55 8.40 7.49 1sb3D1 ASP 553 HA -0.00 0.05 0.30 -0.75 4.63 4.22 1sb3D1 ASP 553 HB2 0.00 0.01 -0.46 -0.04 2.71 2.22 1sb3D1 ASP 553 HB3 0.00 -0.06 0.28 -0.04 2.70 2.89 1sb3D1 ALA 554 H 0.01 0.53 -0.04 -0.55 8.40 8.36 1sb3D1 ALA 554 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1sb3D1 ALA 554 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1sb3D1 ARG 555 H 0.01 0.11 0.12 -0.55 8.46 8.15 1sb3D1 ARG 555 HA 0.01 0.18 0.63 -0.75 4.34 4.40 1sb3D1 ARG 555 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1sb3D1 ARG 555 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 1sb3D1 ARG 555 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 1sb3D1 ARG 555 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1sb3D1 ARG 555 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1sb3D1 ARG 555 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 1sb3D1 GLU 556 H 0.01 0.18 0.14 -0.55 8.60 8.38 1sb3D1 GLU 556 HA 0.03 0.15 0.34 -0.75 4.29 4.05 1sb3D1 GLU 556 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 1sb3D1 GLU 556 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1sb3D1 GLU 556 HG2 0.02 0.07 -0.15 -0.04 2.34 2.24 1sb3D1 GLU 556 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1sb3D1 GLU 557 H 0.01 0.03 -0.14 -0.55 8.60 7.96 1sb3D1 GLU 557 HA 0.01 0.13 0.32 -0.75 4.29 4.00 1sb3D1 GLU 557 HB2 0.01 0.01 -0.08 -0.04 2.09 1.98 1sb3D1 GLU 557 HB3 0.01 0.05 0.07 -0.04 1.99 2.07 1sb3D1 GLU 557 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1sb3D1 GLU 557 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1sb3D1 ASP 558 H 0.02 0.09 -0.56 -0.55 8.40 7.40 1sb3D1 ASP 558 HA 0.01 0.08 0.47 -0.75 4.63 4.44 1sb3D1 ASP 558 HB2 0.02 0.17 0.09 -0.04 2.71 2.95 1sb3D1 ASP 558 HB3 0.02 -0.05 0.08 -0.04 2.70 2.70 1sb3D1 ILE 559 H 0.03 0.29 -0.25 -0.55 8.25 7.78 1sb3D1 ILE 559 HA 0.04 0.18 0.48 -0.75 4.18 4.13 1sb3D1 ILE 559 HB 0.08 0.07 0.08 -0.04 1.89 2.08 1sb3D1 ILE 559 HG12 0.05 0.10 -0.02 -0.04 1.49 1.58 1sb3D1 ILE 559 HG13 0.09 -0.01 -0.11 -0.04 1.21 1.14 1sb3D1 ILE 559 HG23 0.19 -0.03 -0.21 -0.04 0.93 0.83 1sb3D1 ILE 559 HD13 0.06 -0.03 -0.33 -0.04 0.88 0.54 1sb3D1 GLU 560 H 0.01 0.75 0.41 -0.55 8.60 9.22 1sb3D1 GLU 560 HA -0.04 0.17 0.90 -0.75 4.29 4.57 1sb3D1 GLU 560 HB2 -0.02 0.01 0.02 -0.04 2.09 2.07 1sb3D1 GLU 560 HB3 -0.04 -0.02 -0.12 -0.04 1.99 1.76 1sb3D1 GLU 560 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 1sb3D1 GLU 560 HG3 -0.01 0.08 -0.13 -0.04 2.34 2.24 1sb3D1 VAL 561 H -0.13 0.21 0.12 -0.55 8.24 7.90 1sb3D1 VAL 561 HA -0.38 0.39 1.13 -0.75 4.13 4.52 1sb3D1 VAL 561 HB -0.22 0.02 0.09 -0.04 2.12 1.97 1sb3D1 VAL 561 HG13 -0.50 0.03 -0.13 -0.04 0.97 0.33 1sb3D1 VAL 561 HG23 -0.65 -0.01 -0.14 -0.04 0.95 0.11 1sb3D1 ILE 562 H -0.12 0.62 0.24 -0.55 8.25 8.44 1sb3D1 ILE 562 HA -0.07 0.17 1.02 -0.75 4.18 4.55 1sb3D1 ILE 562 HB -0.03 0.02 0.04 -0.04 1.89 1.88 1sb3D1 ILE 562 HG12 -0.05 0.06 -0.33 -0.04 1.49 1.13 1sb3D1 ILE 562 HG13 -0.06 -0.00 -0.40 -0.04 1.21 0.71 1sb3D1 ILE 562 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.85 1sb3D1 ILE 562 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 1sb3D1 ASP 563 H -0.05 0.20 0.15 -0.55 8.40 8.15 1sb3D1 ASP 563 HA -0.04 0.07 0.35 -0.75 4.63 4.26 1sb3D1 ASP 563 HB2 -0.01 0.09 -0.06 -0.04 2.71 2.69 1sb3D1 ASP 563 HB3 -0.02 -0.04 0.17 -0.04 2.70 2.78 1sb3D1 GLU 564 H -0.04 0.48 -0.05 -0.55 8.60 8.45 1sb3D1 GLU 564 HA 0.12 0.06 0.22 -0.75 4.29 3.94 1sb3D1 GLU 564 HB2 0.05 0.15 0.16 -0.04 2.09 2.41 1sb3D1 GLU 564 HB3 0.09 -0.15 0.22 -0.04 1.99 2.11 1sb3D1 GLU 564 HG2 -0.12 0.08 0.07 -0.04 2.34 2.33 1sb3D1 GLU 564 HG3 -0.05 0.03 -0.33 -0.04 2.34 1.95 1sb3D1 MET 565 H -0.00 0.24 -0.35 -0.55 8.47 7.81 1sb3D1 MET 565 HA 0.18 0.17 0.94 -0.75 4.52 5.05 1sb3D1 MET 565 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 1sb3D1 MET 565 HB3 0.06 0.04 -0.08 -0.04 2.03 2.01 1sb3D1 MET 565 HG2 0.05 0.12 -0.22 -0.04 2.63 2.54 1sb3D1 MET 565 HG3 0.03 -0.02 -0.05 -0.04 2.56 2.48 1sb3D1 MET 565 HE3 0.05 0.01 -0.34 -0.04 2.10 1.78 1sb3D1 PHE 566 H 0.36 0.76 0.25 -0.55 8.34 9.16 1sb3D1 PHE 566 HA 0.03 0.29 0.96 -0.75 4.62 5.15 1sb3D1 PHE 566 HB2 -0.00 -0.07 0.14 -0.04 3.15 3.18 1sb3D1 PHE 566 HB3 0.00 0.00 -0.04 -0.04 3.06 2.98 1sb3D1 PHE 566 HD2 0.02 0.00 -0.26 -0.04 7.28 7.01 1sb3D1 PHE 566 HE2 0.11 -0.04 -0.19 -0.04 7.38 7.23 1sb3D1 PHE 566 HZ 0.06 0.01 -0.10 -0.04 7.32 7.25 1sb3D1 MET 567 H 0.03 0.67 0.32 -0.55 8.47 8.94 1sb3D1 MET 567 HA 0.07 0.08 0.85 -0.75 4.52 4.76 1sb3D1 MET 567 HB2 0.03 0.07 -0.05 -0.04 2.15 2.15 1sb3D1 MET 567 HB3 0.04 0.12 -0.22 -0.04 2.03 1.93 1sb3D1 MET 567 HG2 -0.00 0.09 -0.04 -0.04 2.63 2.63 1sb3D1 MET 567 HG3 0.00 -0.06 -0.25 -0.04 2.56 2.22 1sb3D1 MET 567 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 1sb3D1 VAL 568 H 0.03 0.16 0.03 -0.55 8.24 7.90 1sb3D1 VAL 568 HA 0.03 0.14 0.50 -0.75 4.13 4.04 1sb3D1 VAL 568 HB 0.02 -0.06 0.01 -0.04 2.12 2.04 1sb3D1 VAL 568 HG13 0.01 0.04 -0.18 -0.04 0.97 0.81 1sb3D1 VAL 568 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1sb3D1 SER 569 H 0.01 0.66 0.24 -0.55 8.46 8.83 1sb3D1 SER 569 HA 0.00 -0.06 0.34 -0.75 4.49 4.02 1sb3D1 SER 569 HB2 0.01 0.17 0.16 -0.04 3.95 4.24 1sb3D1 SER 569 HB3 0.01 -0.08 0.17 -0.04 3.93 3.98 1sb3D1 GLY 570 H 0.00 0.06 0.16 -0.55 8.43 8.11 1sb3D1 GLY 570 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1sb3D1 GLY 570 HA3 0.00 -0.03 0.37 -0.51 4.01 3.85 1sb3D1 SER 571 H 0.01 0.28 0.07 -0.55 8.46 8.28 1sb3D1 SER 571 HA 0.01 0.10 0.75 -0.75 4.49 4.59 1sb3D1 SER 571 HB2 0.01 0.12 -0.29 -0.04 3.95 3.74 1sb3D1 SER 571 HB3 0.01 0.09 -0.05 -0.04 3.93 3.94 1sb3D1 GLN 572 H 0.01 0.10 0.14 -0.55 8.47 8.17 1sb3D1 GLN 572 HA 0.01 0.10 0.48 -0.75 4.36 4.19 1sb3D1 GLN 572 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 1sb3D1 GLN 572 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1sb3D1 GLN 572 HG2 0.01 -0.01 0.16 -0.04 2.40 2.52 1sb3D1 GLN 572 HG3 0.01 -0.03 0.07 -0.04 2.39 2.39 1sb3D1 GLN 572 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1sb3D1 GLN 572 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1sb3D1 ASP 573 H 0.01 -0.03 -0.04 -0.55 8.40 7.79 1sb3D1 ASP 573 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1sb3D1 ASP 573 HB2 0.01 -0.02 0.11 -0.04 2.71 2.78 1sb3D1 ASP 573 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.64 1sb3D1 PRO 574 HA 0.02 0.11 0.48 -0.51 4.44 4.54 1sb3D1 PRO 574 HB2 0.02 0.09 0.06 -0.04 2.28 2.41 1sb3D1 PRO 574 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 1sb3D1 PRO 574 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1sb3D1 PRO 574 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1sb3D1 PRO 574 HD2 0.01 0.06 0.23 -0.04 3.68 3.95 1sb3D1 PRO 574 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 1sb3D1 GLY 575 H 0.03 0.00 -0.14 -0.55 8.43 7.77 1sb3D1 GLY 575 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 1sb3D1 GLY 575 HA3 0.06 0.22 0.67 -0.51 4.01 4.45 1sb3D1 LEU 576 H 0.11 0.73 0.34 -0.55 8.37 9.00 1sb3D1 LEU 576 HA 0.04 0.12 0.92 -0.75 4.35 4.67 1sb3D1 LEU 576 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1sb3D1 LEU 576 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 1sb3D1 LEU 576 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1sb3D1 LEU 576 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1sb3D1 LEU 576 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1sb3D1 SER 577 H 0.04 0.07 0.19 -0.55 8.46 8.22 1sb3D1 SER 577 HA 0.13 0.31 0.66 -0.75 4.49 4.83 1sb3D1 SER 577 HB2 0.09 0.03 0.20 -0.04 3.95 4.23 1sb3D1 SER 577 HB3 0.06 0.11 0.16 -0.04 3.93 4.21 1sb3D1 PHE 578 H 0.29 0.44 0.32 -0.55 8.34 8.83 1sb3D1 PHE 578 HA 0.18 0.09 0.32 -0.75 4.62 4.46 1sb3D1 PHE 578 HB2 0.14 0.11 0.18 -0.04 3.15 3.54 1sb3D1 PHE 578 HB3 0.06 -0.06 0.17 -0.04 3.06 3.20 1sb3D1 PHE 578 HD2 0.20 0.00 -0.12 -0.04 7.28 7.32 1sb3D1 PHE 578 HE2 0.10 0.09 -0.05 -0.04 7.38 7.48 1sb3D1 PHE 578 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.24 1sb3D1 GLN 579 H 0.17 0.11 -0.08 -0.55 8.47 8.12 1sb3D1 GLN 579 HA 0.03 0.12 0.34 -0.75 4.36 4.09 1sb3D1 GLN 579 HB2 0.10 0.04 0.09 -0.04 2.15 2.34 1sb3D1 GLN 579 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 1sb3D1 GLN 579 HG2 0.05 0.02 -0.01 -0.04 2.40 2.41 1sb3D1 GLN 579 HG3 0.03 -0.02 -0.13 -0.04 2.39 2.22 1sb3D1 GLN 579 HE21 0.02 0.34 -0.03 -0.04 6.97 7.26 1sb3D1 GLN 579 HE22 0.05 -0.08 0.02 -0.04 7.69 7.63 1sb3D1 GLU 580 H -0.01 0.06 -0.30 -0.55 8.60 7.81 1sb3D1 GLU 580 HA -0.04 0.06 0.44 -0.75 4.29 4.00 1sb3D1 GLU 580 HB2 -0.03 0.08 0.12 -0.04 2.09 2.21 1sb3D1 GLU 580 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1sb3D1 GLU 580 HG2 -0.01 0.04 0.05 -0.04 2.34 2.39 1sb3D1 GLU 580 HG3 0.01 -0.09 0.08 -0.04 2.34 2.29 1sb3D1 VAL 581 H -0.22 0.47 -0.25 -0.55 8.24 7.70 1sb3D1 VAL 581 HA -0.28 0.04 0.37 -0.75 4.13 3.51 1sb3D1 VAL 581 HB -0.79 0.12 0.07 -0.04 2.12 1.48 1sb3D1 VAL 581 HG13 -0.83 -0.02 -0.12 -0.04 0.97 -0.04 1sb3D1 VAL 581 HG23 -0.71 0.04 -0.07 -0.04 0.95 0.16 1sb3D1 VAL 582 H -0.35 0.54 -0.14 -0.55 8.24 7.74 1sb3D1 VAL 582 HA -0.26 0.02 0.29 -0.75 4.13 3.44 1sb3D1 VAL 582 HB -0.12 0.09 0.13 -0.04 2.12 2.18 1sb3D1 VAL 582 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.60 1sb3D1 VAL 582 HG23 -0.41 0.04 -0.05 -0.04 0.95 0.49 1sb3D1 LYS 583 H -0.10 0.57 -0.20 -0.55 8.42 8.14 1sb3D1 LYS 583 HA -0.01 -0.04 0.33 -0.75 4.32 3.85 1sb3D1 LYS 583 HB2 -0.02 0.10 0.16 -0.04 1.87 2.06 1sb3D1 LYS 583 HB3 -0.04 0.11 0.13 -0.04 1.79 1.94 1sb3D1 LYS 583 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1sb3D1 LYS 583 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1sb3D1 LYS 583 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1sb3D1 LYS 583 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1sb3D1 LYS 583 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1sb3D1 LYS 583 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1sb3D1 ALA 584 H -0.11 0.51 -0.18 -0.55 8.40 8.08 1sb3D1 ALA 584 HA -0.06 -0.03 0.40 -0.75 4.34 3.91 1sb3D1 ALA 584 HB3 -0.10 0.01 0.07 -0.04 1.41 1.34 1sb3D1 ALA 585 H -0.14 0.75 -0.12 -0.55 8.40 8.34 1sb3D1 ALA 585 HA -0.08 0.02 0.37 -0.75 4.34 3.91 1sb3D1 ALA 585 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.26 1sb3D1 MET 586 H -0.05 0.42 -0.40 -0.55 8.47 7.90 1sb3D1 MET 586 HA -0.01 0.08 0.44 -0.75 4.52 4.27 1sb3D1 MET 586 HB2 0.00 0.21 0.11 -0.04 2.15 2.43 1sb3D1 MET 586 HB3 0.02 -0.19 0.05 -0.04 2.03 1.87 1sb3D1 MET 586 HG2 -0.00 0.41 -0.09 -0.04 2.63 2.92 1sb3D1 MET 586 HG3 0.08 -0.14 -0.05 -0.04 2.56 2.41 1sb3D1 MET 586 HE3 -0.01 0.12 -0.25 -0.04 2.10 1.92 1sb3D1 VAL 587 H -0.03 0.45 -0.21 -0.55 8.24 7.89 1sb3D1 VAL 587 HA -0.02 -0.11 0.40 -0.75 4.13 3.65 1sb3D1 VAL 587 HB -0.03 0.19 0.17 -0.04 2.12 2.41 1sb3D1 VAL 587 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.84 1sb3D1 VAL 587 HG23 -0.02 0.02 0.11 -0.04 0.95 1.01 1sb3D1 ASP 588 H -0.01 0.05 0.22 -0.55 8.40 8.11 1sb3D1 ASP 588 HA -0.01 -0.06 0.34 -0.75 4.63 4.15 1sb3D1 ASP 588 HB2 -0.01 0.29 -0.10 -0.04 2.71 2.84 1sb3D1 ASP 588 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.82 1sb3D1 SER 589 H -0.01 0.41 -0.39 -0.55 8.46 7.92 1sb3D1 SER 589 HA -0.01 0.11 1.01 -0.75 4.49 4.85 1sb3D1 SER 589 HB2 -0.01 -0.04 -0.14 -0.04 3.95 3.72 1sb3D1 SER 589 HB3 -0.01 0.17 0.04 -0.04 3.93 4.09 1sb3D1 GLY 590 H 0.00 0.56 0.30 -0.55 8.43 8.75 1sb3D1 GLY 590 HA2 0.02 -0.09 0.40 -0.51 4.01 3.83 1sb3D1 GLY 590 HA3 0.01 0.06 0.64 -0.51 4.01 4.22 1sb3D1 THR 591 H 0.04 -0.00 0.15 -0.55 8.28 7.92 1sb3D1 THR 591 HA 0.03 -0.04 0.38 -0.75 4.39 4.01 1sb3D1 THR 591 HB 0.02 0.04 0.04 -0.04 4.32 4.38 1sb3D1 THR 591 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1sb3D1 ILE 592 H 0.01 0.69 0.36 -0.55 8.25 8.76 1sb3D1 ILE 592 HA 0.00 0.24 0.90 -0.75 4.18 4.57 1sb3D1 ILE 592 HB 0.01 -0.12 0.18 -0.04 1.89 1.91 1sb3D1 ILE 592 HG12 -0.01 0.08 -0.04 -0.04 1.49 1.48 1sb3D1 ILE 592 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.21 1sb3D1 ILE 592 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1sb3D1 ILE 592 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1sb3D1 THR 593 H 0.00 0.34 0.21 -0.55 8.28 8.28 1sb3D1 THR 593 HA 0.01 0.32 1.07 -0.75 4.39 5.03 1sb3D1 THR 593 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1sb3D1 THR 593 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1sb3D1 VAL 594 H 0.01 0.52 0.37 -0.55 8.24 8.58 1sb3D1 VAL 594 HA 0.00 0.21 0.97 -0.75 4.13 4.55 1sb3D1 VAL 594 HB 0.01 0.02 0.06 -0.04 2.12 2.17 1sb3D1 VAL 594 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 1sb3D1 VAL 594 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1sb3D1 LYS 595 H -0.00 0.26 0.24 -0.55 8.42 8.36 1sb3D1 LYS 595 HA -0.01 0.26 1.07 -0.75 4.32 4.89 1sb3D1 LYS 595 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.78 1sb3D1 LYS 595 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 1sb3D1 LYS 595 HG2 -0.01 -0.02 -0.32 -0.04 1.46 1.06 1sb3D1 LYS 595 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 1sb3D1 LYS 595 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1sb3D1 LYS 595 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1sb3D1 LYS 595 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1sb3D1 LYS 595 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1sb3D1 GLY 596 H -0.00 0.74 0.46 -0.55 8.43 9.08 1sb3D1 GLY 596 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 1sb3D1 GLY 596 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 1sb3D1 THR 597 H 0.01 0.27 0.26 -0.55 8.28 8.27 1sb3D1 THR 597 HA 0.02 0.26 1.04 -0.75 4.39 4.95 1sb3D1 THR 597 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 1sb3D1 THR 597 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1sb3D1 TYR 598 H 0.06 0.46 0.36 -0.55 8.29 8.62 1sb3D1 TYR 598 HA -0.03 0.20 0.75 -0.75 4.56 4.73 1sb3D1 TYR 598 HB2 -0.02 0.01 -0.25 -0.04 3.06 2.75 1sb3D1 TYR 598 HB3 0.02 -0.06 0.02 -0.04 2.98 2.92 1sb3D1 TYR 598 HD2 0.04 -0.03 -0.07 -0.04 7.15 7.06 1sb3D1 TYR 598 HE2 0.10 -0.00 -0.07 -0.04 6.85 6.84 1sb3D1 THR 599 H -0.98 0.37 0.15 -0.55 8.28 7.26 1sb3D1 THR 599 HA -0.70 -0.01 0.84 -0.75 4.39 3.78 1sb3D1 THR 599 HB -0.35 0.03 0.02 -0.04 4.32 3.98 1sb3D1 THR 599 HG23 -0.64 0.07 -0.07 -0.04 1.22 0.54 1sb3D1 CYS 600 H 0.16 0.13 0.12 -0.55 8.50 8.35 1sb3D1 CYS 600 HA -0.03 0.09 0.52 -0.75 4.58 4.40 1sb3D1 CYS 600 HB2 0.33 0.15 0.14 -0.04 2.97 3.55 1sb3D1 CYS 600 HB3 0.13 0.07 -0.04 -0.04 2.97 3.09 1sb3D1 PRO 601 HA 0.04 0.07 0.45 -0.51 4.44 4.49 1sb3D1 PRO 601 HB2 0.39 -0.08 0.06 -0.04 2.28 2.61 1sb3D1 PRO 601 HB3 0.13 0.04 0.12 -0.04 2.02 2.27 1sb3D1 PRO 601 HG2 0.14 0.05 0.11 -0.04 2.03 2.29 1sb3D1 PRO 601 HG3 0.04 0.10 0.12 -0.04 2.03 2.25 1sb3D1 PRO 601 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1sb3D1 PRO 601 HD3 -0.02 0.20 0.32 -0.04 3.65 4.11 1sb3D1 THR 602 H 0.05 0.16 0.16 -0.55 8.28 8.10 1sb3D1 THR 602 HA 0.05 0.14 0.30 -0.75 4.39 4.12 1sb3D1 THR 602 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1sb3D1 THR 602 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 1sb3D1 GLU 603 H 0.05 0.04 -0.32 -0.55 8.60 7.82 1sb3D1 GLU 603 HA -0.09 0.11 0.35 -0.75 4.29 3.91 1sb3D1 GLU 603 HB2 -0.37 0.06 -0.09 -0.04 2.09 1.65 1sb3D1 GLU 603 HB3 -0.13 0.02 0.07 -0.04 1.99 1.91 1sb3D1 GLU 603 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1sb3D1 GLU 603 HG3 0.09 -0.16 -0.06 -0.04 2.34 2.17 1sb3D1 PHE 604 H 0.24 0.50 -0.39 -0.55 8.34 8.14 1sb3D1 PHE 604 HA -0.01 0.15 0.80 -0.75 4.62 4.81 1sb3D1 PHE 604 HB2 0.00 0.09 -0.00 -0.04 3.15 3.20 1sb3D1 PHE 604 HB3 -0.05 -0.02 -0.00 -0.04 3.06 2.95 1sb3D1 PHE 604 HD2 -0.00 0.06 0.12 -0.04 7.28 7.42 1sb3D1 PHE 604 HE2 0.05 0.06 0.07 -0.04 7.38 7.52 1sb3D1 PHE 604 HZ 0.06 -0.01 0.01 -0.04 7.32 7.33 1sb3D1 GLN 605 H 0.04 0.56 -0.42 -0.55 8.47 8.10 1sb3D1 GLN 605 HA 0.03 0.09 0.67 -0.75 4.36 4.40 1sb3D1 GLN 605 HB2 0.00 0.14 0.06 -0.04 2.15 2.32 1sb3D1 GLN 605 HB3 -0.00 -0.10 0.06 -0.04 2.02 1.94 1sb3D1 GLN 605 HG2 0.09 0.01 -0.31 -0.04 2.40 2.14 1sb3D1 GLN 605 HG3 0.11 0.07 -0.28 -0.04 2.39 2.25 1sb3D1 GLN 605 HE21 0.25 -0.11 0.04 -0.04 6.97 7.10 1sb3D1 GLN 605 HE22 0.14 0.53 0.08 -0.04 7.69 8.41 1sb3D1 GLY 606 H -0.02 0.16 -0.45 -0.55 8.43 7.57 1sb3D1 GLY 606 HA2 -0.07 0.13 0.15 -0.51 4.01 3.71 1sb3D1 GLY 606 HA3 -0.08 0.06 0.30 -0.51 4.01 3.78 1sb3D1 ASP 607 H -0.14 0.19 0.05 -0.55 8.40 7.96 1sb3D1 ASP 607 HA -0.08 0.17 0.86 -0.75 4.63 4.82 1sb3D1 ASP 607 HB2 -0.10 0.10 -0.10 -0.04 2.71 2.57 1sb3D1 ASP 607 HB3 -0.12 -0.01 0.09 -0.04 2.70 2.61 1sb3D1 LYS 608 H -0.08 0.21 0.07 -0.55 8.42 8.07 1sb3D1 LYS 608 HA -0.08 0.09 0.33 -0.75 4.32 3.90 1sb3D1 LYS 608 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 1sb3D1 LYS 608 HB3 -0.08 0.02 0.04 -0.04 1.79 1.73 1sb3D1 LYS 608 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.35 1sb3D1 LYS 608 HG3 -0.08 0.02 0.03 -0.04 1.46 1.39 1sb3D1 LYS 608 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 1sb3D1 LYS 608 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.56 1sb3D1 LYS 608 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 1sb3D1 LYS 608 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.89 1sb3D1 LYS 609 H -0.07 0.04 -0.29 -0.55 8.42 7.54 1sb3D1 LYS 609 HA -0.06 0.19 0.64 -0.75 4.32 4.34 1sb3D1 LYS 609 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 1sb3D1 LYS 609 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 1sb3D1 LYS 609 HG2 -0.06 -0.09 -0.02 -0.04 1.46 1.25 1sb3D1 LYS 609 HG3 -0.05 0.04 -0.10 -0.04 1.46 1.31 1sb3D1 LYS 609 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.61 1sb3D1 LYS 609 HD3 -0.04 0.02 0.00 -0.04 1.68 1.61 1sb3D1 LYS 609 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1sb3D1 LYS 609 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.86 1sb3D1 ILE 610 H -0.09 0.54 -0.39 -0.55 8.25 7.76 1sb3D1 ILE 610 HA -0.08 0.15 0.91 -0.75 4.18 4.41 1sb3D1 ILE 610 HB -0.16 0.00 0.12 -0.04 1.89 1.81 1sb3D1 ILE 610 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.38 1sb3D1 ILE 610 HG13 -0.08 -0.14 -0.24 -0.04 1.21 0.71 1sb3D1 ILE 610 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.63 1sb3D1 ILE 610 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1sb3D1 ARG 611 H -0.07 0.17 0.11 -0.55 8.46 8.13 1sb3D1 ARG 611 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1sb3D1 ARG 611 HB2 -0.04 0.02 0.21 -0.04 1.90 2.03 1sb3D1 ARG 611 HB3 -0.03 0.02 0.09 -0.04 1.80 1.83 1sb3D1 ARG 611 HG2 -0.04 0.01 0.05 -0.04 1.67 1.64 1sb3D1 ARG 611 HG3 -0.04 0.03 0.06 -0.04 1.67 1.68 1sb3D1 ARG 611 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1sb3D1 ARG 611 HD3 -0.03 0.00 0.01 -0.04 3.22 3.17 1sb3D1 GLY 612 H -0.06 0.18 0.25 -0.55 8.43 8.26 1sb3D1 GLY 612 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.81 1sb3D1 GLY 612 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 1sb3D1 SER 613 H -0.13 0.44 -0.33 -0.55 8.46 7.90 1sb3D1 SER 613 HA -0.23 0.15 0.26 -0.75 4.49 3.91 1sb3D1 SER 613 HB2 -0.55 0.14 0.11 -0.04 3.95 3.61 1sb3D1 SER 613 HB3 -0.42 -0.00 -0.01 -0.04 3.93 3.46 1sb3D1 ALA 614 H -0.06 -0.02 -0.73 -0.55 8.40 7.05 1sb3D1 ALA 614 HA -0.03 0.16 0.26 -0.75 4.34 3.98 1sb3D1 ALA 614 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 1sb3D1 ILE 615 H -0.04 0.57 -0.16 -0.55 8.25 8.07 1sb3D1 ILE 615 HA -0.20 -0.03 0.55 -0.75 4.18 3.75 1sb3D1 ILE 615 HB -0.17 0.15 0.15 -0.04 1.89 1.98 1sb3D1 ILE 615 HG12 -0.08 0.02 0.05 -0.04 1.49 1.43 1sb3D1 ILE 615 HG13 -0.13 -0.02 0.03 -0.04 1.21 1.05 1sb3D1 ILE 615 HG23 -0.89 -0.01 -0.14 -0.04 0.93 -0.14 1sb3D1 ILE 615 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.67 1sb3D1 GLY 616 H -0.16 0.14 0.12 -0.55 8.43 7.98 1sb3D1 GLY 616 HA2 -0.07 -0.11 0.21 -0.51 4.01 3.53 1sb3D1 GLY 616 HA3 -0.14 0.23 0.70 -0.51 4.01 4.30 1sb3D1 ALA 617 H 0.00 0.33 -0.41 -0.55 8.40 7.77 1sb3D1 ALA 617 HA 0.04 0.02 0.56 -0.75 4.34 4.20 1sb3D1 ALA 617 HB3 0.01 0.11 -0.04 -0.04 1.41 1.45 1sb3D1 THR 618 H -0.09 0.25 0.26 -0.55 8.28 8.15 1sb3D1 THR 618 HA -0.16 0.16 0.85 -0.75 4.39 4.48 1sb3D1 THR 618 HB -0.35 -0.00 -0.29 -0.04 4.32 3.63 1sb3D1 THR 618 HG23 -0.94 0.01 -0.22 -0.04 1.22 0.03 1sb3D1 MET 619 H -0.44 0.19 0.18 -0.55 8.47 7.86 1sb3D1 MET 619 HA -0.36 0.16 0.64 -0.75 4.52 4.20 1sb3D1 MET 619 HB2 -1.52 -0.02 0.14 -0.04 2.15 0.70 1sb3D1 MET 619 HB3 -0.78 -0.01 0.06 -0.04 2.03 1.26 1sb3D1 MET 619 HG2 -0.37 -0.01 0.05 -0.04 2.63 2.26 1sb3D1 MET 619 HG3 -0.34 0.01 0.01 -0.04 2.56 2.19 1sb3D1 MET 619 HE3 -0.68 0.01 0.07 -0.04 2.10 1.45 1sb3D1 GLY 620 H -0.45 0.11 0.05 -0.55 8.43 7.59 1sb3D1 GLY 620 HA2 -0.02 0.15 0.46 -0.51 4.01 4.09 1sb3D1 GLY 620 HA3 -0.03 0.05 0.33 -0.51 4.01 3.84 1sb3D1 PHE 621 H 0.25 0.24 0.18 -0.55 8.34 8.46 1sb3D1 PHE 621 HA -0.16 0.18 1.08 -0.75 4.62 4.98 1sb3D1 PHE 621 HB2 -0.62 0.01 0.01 -0.04 3.15 2.52 1sb3D1 PHE 621 HB3 -0.48 0.06 -0.03 -0.04 3.06 2.56 1sb3D1 PHE 621 HD2 -0.12 -0.08 -0.23 -0.04 7.28 6.81 1sb3D1 PHE 621 HE2 -0.08 0.00 -0.17 -0.04 7.38 7.09 1sb3D1 PHE 621 HZ -0.02 0.10 -0.09 -0.04 7.32 7.26 1sb3D1 CYS 622 H -0.00 0.45 0.31 -0.55 8.50 8.71 1sb3D1 CYS 622 HA 0.05 0.32 0.82 -0.75 4.58 5.01 1sb3D1 CYS 622 HB2 0.05 0.07 -0.05 -0.04 2.97 3.00 1sb3D1 CYS 622 HB3 0.06 -0.22 0.10 -0.04 2.97 2.87 1sb3D1 TYR 623 H 0.15 0.33 0.33 -0.55 8.29 8.54 1sb3D1 TYR 623 HA 0.06 0.31 1.15 -0.75 4.56 5.33 1sb3D1 TYR 623 HB2 -0.10 -0.20 0.11 -0.04 3.06 2.82 1sb3D1 TYR 623 HB3 -0.16 0.09 0.01 -0.04 2.98 2.89 1sb3D1 TYR 623 HD2 -0.12 -0.03 0.01 -0.04 7.15 6.97 1sb3D1 TYR 623 HE2 -0.09 0.17 0.09 -0.04 6.85 6.97 1sb3D1 ALA 624 H 0.10 0.77 0.38 -0.55 8.40 9.11 1sb3D1 ALA 624 HA 0.05 0.29 1.08 -0.75 4.34 5.00 1sb3D1 ALA 624 HB3 0.06 -0.00 -0.24 -0.04 1.41 1.19 1sb3D1 ALA 625 H 0.02 0.60 0.36 -0.55 8.40 8.83 1sb3D1 ALA 625 HA -0.00 0.33 1.03 -0.75 4.34 4.94 1sb3D1 ALA 625 HB3 -0.05 -0.01 -0.06 -0.04 1.41 1.25 1sb3D1 GLN 626 H 0.03 0.59 0.33 -0.55 8.47 8.86 1sb3D1 GLN 626 HA 0.11 0.26 1.03 -0.75 4.36 5.01 1sb3D1 GLN 626 HB2 0.15 0.08 -0.04 -0.04 2.15 2.30 1sb3D1 GLN 626 HB3 0.11 -0.08 -0.21 -0.04 2.02 1.80 1sb3D1 GLN 626 HG2 0.08 0.00 -0.15 -0.04 2.40 2.29 1sb3D1 GLN 626 HG3 0.09 0.02 -0.35 -0.04 2.39 2.11 1sb3D1 GLN 626 HE21 0.14 0.29 -0.12 -0.04 6.97 7.24 1sb3D1 GLN 626 HE22 0.10 -0.08 -0.27 -0.04 7.69 7.39 1sb3D1 VAL 627 H 0.26 0.63 0.40 -0.55 8.24 8.98 1sb3D1 VAL 627 HA 0.17 0.38 1.19 -0.75 4.13 5.11 1sb3D1 VAL 627 HB 0.35 -0.05 0.17 -0.04 2.12 2.56 1sb3D1 VAL 627 HG13 0.47 0.01 -0.15 -0.04 0.97 1.27 1sb3D1 VAL 627 HG23 -0.09 -0.02 -0.15 -0.04 0.95 0.66 1sb3D1 VAL 628 H 0.21 0.53 0.31 -0.55 8.24 8.74 1sb3D1 VAL 628 HA 0.18 0.31 1.23 -0.75 4.13 5.09 1sb3D1 VAL 628 HB -0.08 -0.04 -0.15 -0.04 2.12 1.81 1sb3D1 VAL 628 HG13 -0.16 0.01 -0.22 -0.04 0.97 0.57 1sb3D1 VAL 628 HG23 -0.25 -0.00 -0.25 -0.04 0.95 0.41 1sb3D1 GLU 629 H 0.19 0.69 0.38 -0.55 8.60 9.32 1sb3D1 GLU 629 HA 0.22 0.40 1.21 -0.75 4.29 5.36 1sb3D1 GLU 629 HB2 0.57 -0.01 0.06 -0.04 2.09 2.67 1sb3D1 GLU 629 HB3 0.29 -0.12 0.23 -0.04 1.99 2.36 1sb3D1 GLU 629 HG2 0.24 -0.06 -0.18 -0.04 2.34 2.30 1sb3D1 GLU 629 HG3 0.19 0.18 0.11 -0.04 2.34 2.78 1sb3D1 ALA 630 H 0.13 0.53 0.36 -0.55 8.40 8.87 1sb3D1 ALA 630 HA 0.08 0.12 1.14 -0.75 4.34 4.92 1sb3D1 ALA 630 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 1sb3D1 SER 631 H 0.01 0.54 0.43 -0.55 8.46 8.89 1sb3D1 SER 631 HA 0.08 0.34 1.01 -0.75 4.49 5.17 1sb3D1 SER 631 HB2 0.12 0.09 0.08 -0.04 3.95 4.20 1sb3D1 SER 631 HB3 0.21 -0.03 -0.05 -0.04 3.93 4.03 1sb3D1 VAL 632 H 0.03 0.64 0.32 -0.55 8.24 8.68 1sb3D1 VAL 632 HA 0.01 0.28 1.01 -0.75 4.13 4.68 1sb3D1 VAL 632 HB -0.00 0.01 -0.05 -0.04 2.12 2.04 1sb3D1 VAL 632 HG13 -0.01 -0.00 -0.43 -0.04 0.97 0.49 1sb3D1 VAL 632 HG23 -0.00 -0.00 -0.21 -0.04 0.95 0.69 1sb3D1 ASP 633 H 0.01 0.58 0.10 -0.55 8.40 8.54 1sb3D1 ASP 633 HA 0.01 0.15 0.73 -0.75 4.63 4.77 1sb3D1 ASP 633 HB2 0.02 0.13 0.09 -0.04 2.71 2.90 1sb3D1 ASP 633 HB3 0.01 -0.13 0.23 -0.04 2.70 2.77 1sb3D1 GLU 634 H -0.00 0.26 0.13 -0.55 8.60 8.44 1sb3D1 GLU 634 HA -0.01 0.14 0.37 -0.75 4.29 4.05 1sb3D1 GLU 634 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1sb3D1 GLU 634 HB3 -0.01 0.06 0.05 -0.04 1.99 2.04 1sb3D1 GLU 634 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.21 1sb3D1 GLU 634 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1sb3D1 ILE 635 H -0.00 0.01 -0.19 -0.55 8.25 7.51 1sb3D1 ILE 635 HA -0.00 0.14 0.44 -0.75 4.18 4.00 1sb3D1 ILE 635 HB 0.00 -0.10 0.09 -0.04 1.89 1.84 1sb3D1 ILE 635 HG12 -0.00 0.06 0.02 -0.04 1.49 1.53 1sb3D1 ILE 635 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.16 1sb3D1 ILE 635 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.78 1sb3D1 ILE 635 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1sb3D1 THR 636 H 0.00 -0.02 -0.12 -0.55 8.28 7.60 1sb3D1 THR 636 HA -0.00 0.22 0.69 -0.75 4.39 4.54 1sb3D1 THR 636 HB -0.00 0.03 0.09 -0.04 4.32 4.39 1sb3D1 THR 636 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1sb3D1 GLY 637 H -0.00 0.52 -0.04 -0.55 8.43 8.36 1sb3D1 GLY 637 HA2 -0.01 0.06 0.23 -0.51 4.01 3.77 1sb3D1 GLY 637 HA3 -0.01 0.14 0.63 -0.51 4.01 4.25 1sb3D1 LYS 638 H -0.00 -0.08 -0.27 -0.55 8.42 7.52 1sb3D1 LYS 638 HA -0.01 0.10 0.45 -0.75 4.32 4.11 1sb3D1 LYS 638 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1sb3D1 LYS 638 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 1sb3D1 LYS 638 HG2 -0.00 0.01 -0.28 -0.04 1.46 1.15 1sb3D1 LYS 638 HG3 -0.01 0.08 0.05 -0.04 1.46 1.55 1sb3D1 LYS 638 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1sb3D1 LYS 638 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1sb3D1 LYS 638 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1sb3D1 LYS 638 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1sb3D1 VAL 639 H -0.00 0.19 0.24 -0.55 8.24 8.12 1sb3D1 VAL 639 HA -0.00 0.20 0.87 -0.75 4.13 4.44 1sb3D1 VAL 639 HB 0.01 0.01 0.14 -0.04 2.12 2.24 1sb3D1 VAL 639 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1sb3D1 VAL 639 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1sb3D1 THR 640 H -0.04 0.73 0.36 -0.55 8.28 8.78 1sb3D1 THR 640 HA -0.07 0.18 0.97 -0.75 4.39 4.72 1sb3D1 THR 640 HB -0.18 -0.04 0.11 -0.04 4.32 4.17 1sb3D1 THR 640 HG23 -0.31 0.01 -0.22 -0.04 1.22 0.66 1sb3D1 ALA 641 H -0.04 0.25 0.11 -0.55 8.40 8.18 1sb3D1 ALA 641 HA -0.02 0.06 0.75 -0.75 4.34 4.39 1sb3D1 ALA 641 HB3 0.22 0.01 0.04 -0.04 1.41 1.64 1sb3D1 HIS 642 H 0.01 0.61 0.48 -0.55 8.41 8.97 1sb3D1 HIS 642 HA 0.02 0.15 0.72 -0.75 4.63 4.77 1sb3D1 HIS 642 HB2 0.04 0.08 0.15 -0.04 3.26 3.49 1sb3D1 HIS 642 HB3 0.02 -0.06 0.02 -0.04 3.20 3.14 1sb3D1 HIS 642 HD2 0.05 -0.02 -0.20 -0.04 6.97 6.76 1sb3D1 HIS 642 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.62 1sb3D1 LYS 643 H 0.05 0.40 0.36 -0.55 8.42 8.68 1sb3D1 LYS 643 HA -0.15 0.31 0.78 -0.75 4.32 4.50 1sb3D1 LYS 643 HB2 -0.21 0.07 -0.21 -0.04 1.87 1.48 1sb3D1 LYS 643 HB3 -0.54 -0.04 -0.03 -0.04 1.79 1.14 1sb3D1 LYS 643 HG2 -1.78 -0.03 -0.22 -0.04 1.46 -0.61 1sb3D1 LYS 643 HG3 -0.56 0.05 0.01 -0.04 1.46 0.92 1sb3D1 LYS 643 HD2 -0.25 -0.00 -0.04 -0.04 1.69 1.36 1sb3D1 LYS 643 HD3 -0.44 0.01 -0.08 -0.04 1.68 1.13 1sb3D1 LYS 643 HE2 -1.04 0.00 -0.10 -0.04 2.99 1.81 1sb3D1 LYS 643 HE3 -0.40 -0.06 -0.12 -0.04 2.99 2.37 1sb3D1 VAL 644 H -0.35 0.50 0.31 -0.55 8.24 8.15 1sb3D1 VAL 644 HA 0.02 0.35 1.02 -0.75 4.13 4.77 1sb3D1 VAL 644 HB 0.03 -0.07 0.05 -0.04 2.12 2.10 1sb3D1 VAL 644 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.81 1sb3D1 VAL 644 HG23 0.29 0.00 -0.23 -0.04 0.95 0.97 1sb3D1 TRP 645 H 0.42 0.63 0.36 -0.55 7.97 8.83 1sb3D1 TRP 645 HA 0.06 0.17 0.91 -0.75 4.62 5.01 1sb3D1 TRP 645 HB2 0.07 -0.05 0.20 -0.04 3.23 3.41 1sb3D1 TRP 645 HB3 0.05 -0.02 0.02 -0.04 3.23 3.24 1sb3D1 TRP 645 HD1 0.05 -0.05 -0.09 -0.04 7.22 7.10 1sb3D1 TRP 645 HE1 0.05 0.02 -0.07 -0.04 10.20 10.16 1sb3D1 TRP 645 HE3 0.11 0.10 -0.07 -0.04 7.59 7.69 1sb3D1 TRP 645 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.42 1sb3D1 TRP 645 HZ3 0.11 -0.02 -0.18 -0.04 7.13 7.00 1sb3D1 TRP 645 HH2 0.07 0.02 -0.06 -0.04 7.19 7.18 1sb3D1 VAL 646 H 0.15 0.73 0.28 -0.55 8.24 8.85 1sb3D1 VAL 646 HA 0.13 0.29 1.17 -0.75 4.13 4.97 1sb3D1 VAL 646 HB 0.12 0.02 -0.22 -0.04 2.12 2.00 1sb3D1 VAL 646 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1sb3D1 VAL 646 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.68 1sb3D1 ALA 647 H 0.07 0.71 0.37 -0.55 8.40 8.99 1sb3D1 ALA 647 HA 0.06 0.34 1.16 -0.75 4.34 5.13 1sb3D1 ALA 647 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1sb3D1 VAL 648 H 0.04 0.53 0.33 -0.55 8.24 8.59 1sb3D1 VAL 648 HA 0.05 0.35 1.26 -0.75 4.13 5.04 1sb3D1 VAL 648 HB 0.05 -0.03 -0.20 -0.04 2.12 1.91 1sb3D1 VAL 648 HG13 0.05 -0.00 -0.31 -0.04 0.97 0.68 1sb3D1 VAL 648 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 1sb3D1 ASP 649 H 0.08 0.76 0.32 -0.55 8.40 9.01 1sb3D1 ASP 649 HA 0.05 0.22 0.72 -0.75 4.63 4.87 1sb3D1 ASP 649 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 1sb3D1 ASP 649 HB3 0.18 -0.05 0.32 -0.04 2.70 3.11 1sb3D1 VAL 650 H 0.05 0.56 0.24 -0.55 8.24 8.55 1sb3D1 VAL 650 HA 0.07 0.29 0.85 -0.75 4.13 4.58 1sb3D1 VAL 650 HB 0.04 0.07 0.06 -0.04 2.12 2.24 1sb3D1 VAL 650 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1sb3D1 VAL 650 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.69 1sb3D1 GLY 651 H 0.07 0.04 -0.08 -0.55 8.43 7.91 1sb3D1 GLY 651 HA2 0.08 -0.11 0.35 -0.51 4.01 3.81 1sb3D1 GLY 651 HA3 0.07 0.25 0.51 -0.51 4.01 4.33 1sb3D1 LYS 652 H 0.04 0.61 -0.36 -0.55 8.42 8.15 1sb3D1 LYS 652 HA 0.03 0.04 0.38 -0.75 4.32 4.01 1sb3D1 LYS 652 HB2 0.04 0.18 -0.16 -0.04 1.87 1.88 1sb3D1 LYS 652 HB3 0.04 -0.11 -0.49 -0.04 1.79 1.19 1sb3D1 LYS 652 HG2 0.07 0.32 -0.08 -0.04 1.46 1.73 1sb3D1 LYS 652 HG3 0.02 -0.16 -0.51 -0.04 1.46 0.77 1sb3D1 LYS 652 HD2 0.01 -0.13 -0.06 -0.04 1.69 1.47 1sb3D1 LYS 652 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 1sb3D1 LYS 652 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.85 1sb3D1 LYS 652 HE3 -0.04 -0.02 -0.21 -0.04 2.99 2.68 1sb3D1 ALA 653 H 0.01 0.20 -0.06 -0.55 8.40 8.00 1sb3D1 ALA 653 HA 0.01 0.02 0.50 -0.75 4.34 4.12 1sb3D1 ALA 653 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1sb3D1 LEU 654 H -0.00 0.19 0.17 -0.55 8.37 8.18 1sb3D1 LEU 654 HA -0.05 0.11 0.41 -0.75 4.35 4.07 1sb3D1 LEU 654 HB2 -0.01 -0.12 0.09 -0.04 1.64 1.56 1sb3D1 LEU 654 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 1sb3D1 LEU 654 HG 0.01 0.10 0.09 -0.04 1.64 1.80 1sb3D1 LEU 654 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1sb3D1 LEU 654 HD23 0.04 0.06 -0.10 -0.04 0.89 0.85 1sb3D1 ASN 655 H -0.01 0.04 -0.21 -0.55 8.53 7.80 1sb3D1 ASN 655 HA -0.03 0.50 0.73 -0.75 4.76 5.21 1sb3D1 ASN 655 HB2 -0.02 0.14 -0.08 -0.04 2.88 2.88 1sb3D1 ASN 655 HB3 -0.01 -0.12 0.15 -0.04 2.79 2.78 1sb3D1 ASN 655 HD21 -0.01 0.51 0.14 -0.04 7.03 7.63 1sb3D1 ASN 655 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.65 1sb3D1 PRO 656 HA 0.00 -0.01 0.33 -0.51 4.44 4.26 1sb3D1 PRO 656 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.22 1sb3D1 PRO 656 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1sb3D1 PRO 656 HG2 -0.01 0.28 -0.03 -0.04 2.03 2.22 1sb3D1 PRO 656 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.97 1sb3D1 PRO 656 HD2 -0.02 0.13 -0.45 -0.04 3.68 3.29 1sb3D1 PRO 656 HD3 -0.02 0.28 -0.49 -0.04 3.65 3.38 1sb3D1 LEU 657 H -0.01 0.12 -0.29 -0.55 8.37 7.65 1sb3D1 LEU 657 HA -0.00 0.16 0.43 -0.75 4.35 4.18 1sb3D1 LEU 657 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 1sb3D1 LEU 657 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 1sb3D1 LEU 657 HG -0.00 -0.03 -0.28 -0.04 1.64 1.29 1sb3D1 LEU 657 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1sb3D1 LEU 657 HD23 -0.01 0.03 -0.26 -0.04 0.89 0.62 1sb3D1 ALA 658 H -0.00 0.14 -0.14 -0.55 8.40 7.85 1sb3D1 ALA 658 HA 0.00 0.07 0.46 -0.75 4.34 4.12 1sb3D1 ALA 658 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1sb3D1 VAL 659 H 0.01 0.52 -0.05 -0.55 8.24 8.16 1sb3D1 VAL 659 HA 0.02 0.01 0.41 -0.75 4.13 3.81 1sb3D1 VAL 659 HB 0.01 0.07 0.08 -0.04 2.12 2.24 1sb3D1 VAL 659 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1sb3D1 VAL 659 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1sb3D1 GLU 660 H 0.01 0.54 -0.27 -0.55 8.60 8.34 1sb3D1 GLU 660 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1sb3D1 GLU 660 HB2 0.01 0.15 0.19 -0.04 2.09 2.39 1sb3D1 GLU 660 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 1sb3D1 GLU 660 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1sb3D1 GLU 660 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1sb3D1 GLY 661 H 0.01 0.40 -0.13 -0.55 8.43 8.17 1sb3D1 GLY 661 HA2 -0.00 0.07 0.42 -0.51 4.01 3.99 1sb3D1 GLY 661 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 1sb3D1 GLN 662 H 0.02 0.73 -0.04 -0.55 8.47 8.64 1sb3D1 GLN 662 HA 0.05 -0.03 0.47 -0.75 4.36 4.09 1sb3D1 GLN 662 HB2 0.03 0.13 0.21 -0.04 2.15 2.48 1sb3D1 GLN 662 HB3 0.04 -0.07 0.06 -0.04 2.02 2.01 1sb3D1 GLN 662 HG2 0.02 0.12 0.10 -0.04 2.40 2.60 1sb3D1 GLN 662 HG3 0.02 -0.11 -0.03 -0.04 2.39 2.23 1sb3D1 GLN 662 HE21 0.05 -0.11 -0.05 -0.04 6.97 6.82 1sb3D1 GLN 662 HE22 0.04 0.13 0.00 -0.04 7.69 7.82 1sb3D1 THR 663 H 0.03 0.61 -0.16 -0.55 8.28 8.22 1sb3D1 THR 663 HA 0.04 -0.09 0.30 -0.75 4.39 3.89 1sb3D1 THR 663 HB 0.04 0.15 0.08 -0.04 4.32 4.54 1sb3D1 THR 663 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.98 1sb3D1 GLN 664 H 0.03 0.55 -0.19 -0.55 8.47 8.32 1sb3D1 GLN 664 HA 0.05 0.03 0.40 -0.75 4.36 4.08 1sb3D1 GLN 664 HB2 -0.00 0.05 0.16 -0.04 2.15 2.32 1sb3D1 GLN 664 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1sb3D1 GLN 664 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1sb3D1 GLN 664 HG3 0.02 0.09 0.06 -0.04 2.39 2.52 1sb3D1 GLN 664 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.90 1sb3D1 GLN 664 HE22 -0.01 0.24 0.09 -0.04 7.69 7.97 1sb3D1 GLY 665 H 0.04 0.53 -0.19 -0.55 8.43 8.28 1sb3D1 GLY 665 HA2 0.10 0.06 0.40 -0.51 4.01 4.07 1sb3D1 GLY 665 HA3 0.09 0.00 0.30 -0.51 4.01 3.90 1sb3D1 GLY 666 H 0.07 0.54 -0.17 -0.55 8.43 8.32 1sb3D1 GLY 666 HA2 0.04 -0.02 0.39 -0.51 4.01 3.90 1sb3D1 GLY 666 HA3 0.03 -0.01 0.21 -0.51 4.01 3.74 1sb3D1 VAL 667 H 0.06 0.66 -0.17 -0.55 8.24 8.24 1sb3D1 VAL 667 HA 0.03 0.07 0.26 -0.75 4.13 3.74 1sb3D1 VAL 667 HB 0.08 0.09 0.05 -0.04 2.12 2.30 1sb3D1 VAL 667 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 1sb3D1 VAL 667 HG23 0.09 0.03 -0.12 -0.04 0.95 0.91 1sb3D1 TRP 668 H 0.19 0.59 -0.28 -0.55 7.97 7.91 1sb3D1 TRP 668 HA -0.27 0.02 0.31 -0.75 4.62 3.92 1sb3D1 TRP 668 HB2 -0.10 0.05 0.06 -0.04 3.23 3.19 1sb3D1 TRP 668 HB3 -0.10 0.07 0.13 -0.04 3.23 3.29 1sb3D1 TRP 668 HD1 -0.11 0.05 -0.03 -0.04 7.22 7.09 1sb3D1 TRP 668 HE1 -0.07 0.05 -0.13 -0.04 10.20 10.01 1sb3D1 TRP 668 HE3 -0.13 0.08 -0.09 -0.04 7.59 7.40 1sb3D1 TRP 668 HZ2 -0.04 0.31 -0.03 -0.04 7.44 7.63 1sb3D1 TRP 668 HZ3 -0.18 -0.04 -0.03 -0.04 7.13 6.84 1sb3D1 TRP 668 HH2 -0.06 0.00 -0.03 -0.04 7.19 7.07 1sb3D1 MET 669 H 0.08 0.58 -0.16 -0.55 8.47 8.42 1sb3D1 MET 669 HA -0.69 0.04 0.49 -0.75 4.52 3.61 1sb3D1 MET 669 HB2 -0.06 0.01 0.13 -0.04 2.15 2.19 1sb3D1 MET 669 HB3 -0.10 0.06 0.13 -0.04 2.03 2.08 1sb3D1 MET 669 HG2 -0.17 -0.02 -0.14 -0.04 2.63 2.26 1sb3D1 MET 669 HG3 -0.25 0.03 0.07 -0.04 2.56 2.37 1sb3D1 MET 669 HE3 -0.58 0.01 0.03 -0.04 2.10 1.52 1sb3D1 GLY 670 H -0.18 0.49 -0.29 -0.55 8.43 7.91 1sb3D1 GLY 670 HA2 -0.14 -0.03 0.43 -0.51 4.01 3.76 1sb3D1 GLY 670 HA3 -0.11 0.19 0.32 -0.51 4.01 3.90 1sb3D1 MET 671 H -0.66 0.51 -0.07 -0.55 8.47 7.70 1sb3D1 MET 671 HA -0.81 0.00 0.36 -0.75 4.52 3.31 1sb3D1 MET 671 HB2 -1.78 -0.01 0.02 -0.04 2.15 0.33 1sb3D1 MET 671 HB3 -0.74 0.15 0.15 -0.04 2.03 1.55 1sb3D1 MET 671 HG2 -0.23 -0.07 -0.01 -0.04 2.63 2.28 1sb3D1 MET 671 HG3 -0.26 0.03 -0.02 -0.04 2.56 2.27 1sb3D1 MET 671 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.90 1sb3D1 GLY 672 H -0.69 0.45 -0.30 -0.55 8.43 7.34 1sb3D1 GLY 672 HA2 -0.38 0.03 0.45 -0.51 4.01 3.60 1sb3D1 GLY 672 HA3 -0.57 0.07 0.33 -0.51 4.01 3.34 1sb3D1 GLN 673 H -0.23 0.47 -0.13 -0.55 8.47 8.03 1sb3D1 GLN 673 HA -0.06 0.05 0.50 -0.75 4.36 4.10 1sb3D1 GLN 673 HB2 -0.08 -0.06 0.06 -0.04 2.15 2.03 1sb3D1 GLN 673 HB3 -0.08 0.09 0.11 -0.04 2.02 2.10 1sb3D1 GLN 673 HG2 0.04 0.01 -0.27 -0.04 2.40 2.14 1sb3D1 GLN 673 HG3 0.04 0.05 -0.03 -0.04 2.39 2.41 1sb3D1 GLN 673 HE21 -0.08 -0.12 -0.10 -0.04 6.97 6.62 1sb3D1 GLN 673 HE22 0.10 0.06 -0.09 -0.04 7.69 7.71 1sb3D1 ALA 674 H -0.02 0.50 -0.27 -0.55 8.40 8.06 1sb3D1 ALA 674 HA 0.37 -0.00 0.43 -0.75 4.34 4.39 1sb3D1 ALA 674 HB3 0.36 -0.01 0.01 -0.04 1.41 1.73 1sb3D1 LEU 675 H -0.00 0.50 -0.10 -0.55 8.37 8.22 1sb3D1 LEU 675 HA 0.05 0.12 1.08 -0.75 4.35 4.84 1sb3D1 LEU 675 HB2 -0.02 0.05 0.05 -0.04 1.64 1.69 1sb3D1 LEU 675 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 1sb3D1 LEU 675 HG 0.20 -0.04 -0.12 -0.04 1.64 1.64 1sb3D1 LEU 675 HD13 0.08 0.02 -0.08 -0.04 0.93 0.91 1sb3D1 LEU 675 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 1sb3D1 SER 676 H -0.09 0.39 0.19 -0.55 8.46 8.40 1sb3D1 SER 676 HA -0.06 0.16 0.92 -0.75 4.49 4.76 1sb3D1 SER 676 HB2 -0.09 -0.07 0.13 -0.04 3.95 3.89 1sb3D1 SER 676 HB3 -0.06 -0.01 -0.17 -0.04 3.93 3.66 1sb3D1 GLU 677 H -0.14 0.53 0.25 -0.55 8.60 8.69 1sb3D1 GLU 677 HA -0.47 0.07 0.84 -0.75 4.29 3.97 1sb3D1 GLU 677 HB2 -0.13 0.01 -0.09 -0.04 2.09 1.84 1sb3D1 GLU 677 HB3 -0.29 -0.12 -0.11 -0.04 1.99 1.43 1sb3D1 GLU 677 HG2 -0.38 -0.04 -0.41 -0.04 2.34 1.47 1sb3D1 GLU 677 HG3 -0.24 0.10 -0.10 -0.04 2.34 2.06 1sb3D1 GLU 678 H -0.47 0.20 0.22 -0.55 8.60 8.00 1sb3D1 GLU 678 HA 0.05 0.20 0.46 -0.75 4.29 4.23 1sb3D1 GLU 678 HB2 0.05 -0.03 0.19 -0.04 2.09 2.26 1sb3D1 GLU 678 HB3 0.00 0.20 -0.05 -0.04 1.99 2.10 1sb3D1 GLU 678 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 1sb3D1 GLU 678 HG3 -0.03 -0.01 -0.22 -0.04 2.34 2.04 1sb3D1 THR 679 H 0.04 0.45 0.26 -0.55 8.28 8.48 1sb3D1 THR 679 HA -0.64 0.08 0.72 -0.75 4.39 3.80 1sb3D1 THR 679 HB -0.89 -0.07 0.02 -0.04 4.32 3.34 1sb3D1 THR 679 HG23 -0.28 0.04 -0.18 -0.04 1.22 0.76 1sb3D1 VAL 680 H -0.03 0.05 0.18 -0.55 8.24 7.89 1sb3D1 VAL 680 HA -0.01 0.20 0.90 -0.75 4.13 4.47 1sb3D1 VAL 680 HB -0.01 -0.13 0.08 -0.04 2.12 2.02 1sb3D1 VAL 680 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1sb3D1 VAL 680 HG23 -0.01 0.05 -0.26 -0.04 0.95 0.69 1sb3D1 TYR 681 H 0.13 0.22 0.16 -0.55 8.29 8.25 1sb3D1 TYR 681 HA 0.05 0.36 1.04 -0.75 4.56 5.25 1sb3D1 TYR 681 HB2 0.01 -0.01 0.03 -0.04 3.06 3.06 1sb3D1 TYR 681 HB3 0.02 -0.11 -0.12 -0.04 2.98 2.73 1sb3D1 TYR 681 HD2 0.04 0.05 -0.31 -0.04 7.15 6.89 1sb3D1 TYR 681 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1sb3D1 ASP 682 H 0.12 0.69 0.10 -0.55 8.40 8.77 1sb3D1 ASP 682 HA 0.05 0.13 0.83 -0.75 4.63 4.88 1sb3D1 ASP 682 HB2 0.02 0.04 -0.11 -0.04 2.71 2.62 1sb3D1 ASP 682 HB3 0.02 0.04 0.10 -0.04 2.70 2.82 1sb3D1 ASN 683 H 0.04 0.19 0.04 -0.55 8.53 8.25 1sb3D1 ASN 683 HA 0.01 0.04 0.31 -0.75 4.76 4.36 1sb3D1 ASN 683 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.83 1sb3D1 ASN 683 HB3 0.01 0.14 0.11 -0.04 2.79 3.01 1sb3D1 ASN 683 HD21 -0.01 0.01 0.07 -0.04 7.03 7.06 1sb3D1 ASN 683 HD22 0.00 0.02 0.08 -0.04 7.74 7.79 1sb3D1 GLY 684 H 0.08 0.03 -0.31 -0.55 8.43 7.68 1sb3D1 GLY 684 HA2 0.02 0.09 0.31 -0.51 4.01 3.92 1sb3D1 GLY 684 HA3 0.03 0.15 0.65 -0.51 4.01 4.33 1sb3D1 ARG 685 H 0.08 0.52 -0.51 -0.55 8.46 8.00 1sb3D1 ARG 685 HA 0.08 0.10 0.64 -0.75 4.34 4.40 1sb3D1 ARG 685 HB2 0.03 0.03 0.12 -0.04 1.90 2.03 1sb3D1 ARG 685 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 1sb3D1 ARG 685 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 1sb3D1 ARG 685 HG3 0.02 0.09 0.04 -0.04 1.67 1.78 1sb3D1 ARG 685 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1sb3D1 ARG 685 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1sb3D1 MET 686 H 0.06 0.17 0.20 -0.55 8.47 8.36 1sb3D1 MET 686 HA -0.33 0.07 0.62 -0.75 4.52 4.13 1sb3D1 MET 686 HB2 0.07 0.11 0.10 -0.04 2.15 2.40 1sb3D1 MET 686 HB3 -0.09 0.01 0.15 -0.04 2.03 2.06 1sb3D1 MET 686 HG2 -0.68 -0.18 -0.24 -0.04 2.63 1.48 1sb3D1 MET 686 HG3 -1.06 -0.02 -0.00 -0.04 2.56 1.43 1sb3D1 MET 686 HE3 0.19 0.05 -0.21 -0.04 2.10 2.09 1sb3D1 VAL 687 H -0.24 0.53 0.43 -0.55 8.24 8.41 1sb3D1 VAL 687 HA -0.11 0.20 0.89 -0.75 4.13 4.36 1sb3D1 VAL 687 HB -0.05 0.03 0.06 -0.04 2.12 2.12 1sb3D1 VAL 687 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 1sb3D1 VAL 687 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.71 1sb3D1 HIS 688 H -0.33 0.03 0.18 -0.55 8.41 7.75 1sb3D1 HIS 688 HA -0.15 0.21 0.55 -0.75 4.63 4.48 1sb3D1 HIS 688 HB2 -0.06 0.07 0.19 -0.04 3.26 3.43 1sb3D1 HIS 688 HB3 -0.11 0.08 0.19 -0.04 3.20 3.31 1sb3D1 HIS 688 HD2 -0.84 -0.00 -0.08 -0.04 6.97 6.00 1sb3D1 HIS 688 HE1 -0.82 0.08 -0.05 -0.04 7.75 6.92 1sb3D1 GLY 689 H -0.43 0.21 -0.55 -0.55 8.43 7.11 1sb3D1 GLY 689 HA2 -0.86 0.07 0.21 -0.51 4.01 2.92 1sb3D1 GLY 689 HA3 -0.30 0.02 0.30 -0.51 4.01 3.53 1sb3D1 ASN 690 H -0.35 0.80 -0.00 -0.55 8.53 8.43 1sb3D1 ASN 690 HA 0.17 0.06 0.47 -0.75 4.76 4.71 1sb3D1 ASN 690 HB2 0.05 -0.03 0.15 -0.04 2.88 3.00 1sb3D1 ASN 690 HB3 0.01 0.17 -0.08 -0.04 2.79 2.85 1sb3D1 ASN 690 HD21 -0.04 0.09 -0.08 -0.04 7.03 6.97 1sb3D1 ASN 690 HD22 -0.04 0.08 -0.22 -0.04 7.74 7.52 1sb3D1 ILE 691 H 0.16 0.16 0.11 -0.55 8.25 8.14 1sb3D1 ILE 691 HA 0.30 0.33 0.91 -0.75 4.18 4.96 1sb3D1 ILE 691 HB 0.13 0.01 0.13 -0.04 1.89 2.11 1sb3D1 ILE 691 HG12 0.28 -0.00 -0.09 -0.04 1.49 1.64 1sb3D1 ILE 691 HG13 0.16 -0.10 0.08 -0.04 1.21 1.32 1sb3D1 ILE 691 HG23 0.21 0.03 0.15 -0.04 0.93 1.28 1sb3D1 ILE 691 HD13 0.08 0.02 0.00 -0.04 0.88 0.94 1sb3D1 LEU 692 H 0.07 -0.11 -0.45 -0.55 8.37 7.33 1sb3D1 LEU 692 HA 0.05 0.23 0.78 -0.75 4.35 4.66 1sb3D1 LEU 692 HB2 0.03 -0.02 0.02 -0.04 1.64 1.63 1sb3D1 LEU 692 HB3 0.02 -0.10 0.07 -0.04 1.64 1.59 1sb3D1 LEU 692 HG 0.01 0.04 -0.22 -0.04 1.64 1.44 1sb3D1 LEU 692 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 1sb3D1 LEU 692 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1sb3D1 ASP 693 H 0.02 -0.06 -0.05 -0.55 8.40 7.77 1sb3D1 ASP 693 HA -0.00 0.21 0.62 -0.75 4.63 4.70 1sb3D1 ASP 693 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.64 1sb3D1 ASP 693 HB3 -0.01 0.04 0.08 -0.04 2.70 2.76 1sb3D1 TYR 694 H 0.13 0.19 -0.20 -0.55 8.29 7.85 1sb3D1 TYR 694 HA -0.01 0.17 0.84 -0.75 4.56 4.80 1sb3D1 TYR 694 HB2 -0.15 0.17 0.24 -0.04 3.06 3.27 1sb3D1 TYR 694 HB3 0.14 -0.01 0.27 -0.04 2.98 3.34 1sb3D1 TYR 694 HD2 0.03 0.01 -0.11 -0.04 7.15 7.04 1sb3D1 TYR 694 HE2 -0.01 0.04 -0.19 -0.04 6.85 6.65 1sb3D1 ARG 695 H -0.33 0.26 -0.10 -0.55 8.46 7.74 1sb3D1 ARG 695 HA -0.01 0.21 0.49 -0.75 4.34 4.28 1sb3D1 ARG 695 HB2 -0.14 0.13 0.08 -0.04 1.90 1.94 1sb3D1 ARG 695 HB3 -0.05 -0.03 -0.05 -0.04 1.80 1.62 1sb3D1 ARG 695 HG2 -0.04 0.18 -0.19 -0.04 1.67 1.58 1sb3D1 ARG 695 HG3 -0.10 0.05 -0.05 -0.04 1.67 1.53 1sb3D1 ARG 695 HD2 -0.06 0.02 0.06 -0.04 3.22 3.20 1sb3D1 ARG 695 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 1sb3D1 VAL 696 H 0.12 0.34 0.17 -0.55 8.24 8.32 1sb3D1 VAL 696 HA -0.01 0.03 0.41 -0.75 4.13 3.80 1sb3D1 VAL 696 HB 0.18 -0.01 0.13 -0.04 2.12 2.38 1sb3D1 VAL 696 HG13 0.30 0.03 -0.08 -0.04 0.97 1.18 1sb3D1 VAL 696 HG23 0.29 0.01 -0.02 -0.04 0.95 1.19 1sb3D1 PRO 697 HA 0.06 -0.00 0.35 -0.51 4.44 4.34 1sb3D1 PRO 697 HB2 0.42 0.01 -0.05 -0.04 2.28 2.62 1sb3D1 PRO 697 HB3 0.06 0.03 0.00 -0.04 2.02 2.08 1sb3D1 PRO 697 HG2 -0.65 0.01 0.02 -0.04 2.03 1.38 1sb3D1 PRO 697 HG3 -0.22 0.07 0.07 -0.04 2.03 1.92 1sb3D1 PRO 697 HD2 -0.45 0.05 0.16 -0.04 3.68 3.40 1sb3D1 PRO 697 HD3 -0.29 0.12 0.28 -0.04 3.65 3.73 1sb3D1 THR 698 H 0.09 0.05 0.17 -0.55 8.28 8.05 1sb3D1 THR 698 HA 0.11 0.21 0.68 -0.75 4.39 4.63 1sb3D1 THR 698 HB 0.04 -0.03 0.19 -0.04 4.32 4.48 1sb3D1 THR 698 HG23 0.05 0.04 0.07 -0.04 1.22 1.34 1sb3D1 ILE 699 H 0.02 0.14 0.15 -0.55 8.25 8.02 1sb3D1 ILE 699 HA 0.00 0.15 0.34 -0.75 4.18 3.91 1sb3D1 ILE 699 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 1sb3D1 ILE 699 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 1sb3D1 ILE 699 HG13 -0.06 0.04 0.07 -0.04 1.21 1.21 1sb3D1 ILE 699 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1sb3D1 ILE 699 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1sb3D1 VAL 700 H 0.03 -0.04 -0.30 -0.55 8.24 7.38 1sb3D1 VAL 700 HA 0.02 0.13 0.39 -0.75 4.13 3.92 1sb3D1 VAL 700 HB 0.03 -0.06 0.06 -0.04 2.12 2.11 1sb3D1 VAL 700 HG13 0.02 0.02 -0.10 -0.04 0.97 0.88 1sb3D1 VAL 700 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1sb3D1 GLU 701 H 0.05 0.01 -0.10 -0.55 8.60 8.02 1sb3D1 GLU 701 HA 0.03 0.20 0.65 -0.75 4.29 4.40 1sb3D1 GLU 701 HB2 0.01 0.03 0.12 -0.04 2.09 2.22 1sb3D1 GLU 701 HB3 0.02 -0.08 0.04 -0.04 1.99 1.94 1sb3D1 GLU 701 HG2 0.06 0.12 -0.26 -0.04 2.34 2.22 1sb3D1 GLU 701 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1sb3D1 SER 702 H 0.09 0.06 -0.50 -0.55 8.46 7.56 1sb3D1 SER 702 HA 0.14 0.03 0.39 -0.75 4.49 4.30 1sb3D1 SER 702 HB2 0.08 -0.01 0.02 -0.04 3.95 4.01 1sb3D1 SER 702 HB3 0.24 0.00 -0.05 -0.04 3.93 4.08 1sb3D1 PRO 703 HA 0.03 0.23 0.41 -0.51 4.44 4.60 1sb3D1 PRO 703 HB2 0.05 0.05 -0.33 -0.04 2.28 2.00 1sb3D1 PRO 703 HB3 0.09 0.02 -0.38 -0.04 2.02 1.71 1sb3D1 PRO 703 HG2 0.09 -0.05 -0.16 -0.04 2.03 1.87 1sb3D1 PRO 703 HG3 0.12 -0.06 -0.11 -0.04 2.03 1.94 1sb3D1 PRO 703 HD2 0.17 -0.03 0.13 -0.04 3.68 3.90 1sb3D1 PRO 703 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1sb3D1 ASP 704 H -0.02 0.54 0.32 -0.55 8.40 8.69 1sb3D1 ASP 704 HA -0.04 0.07 0.63 -0.75 4.63 4.55 1sb3D1 ASP 704 HB2 -0.04 0.06 0.17 -0.04 2.71 2.86 1sb3D1 ASP 704 HB3 -0.12 -0.02 0.17 -0.04 2.70 2.68 1sb3D1 ILE 705 H -0.06 0.19 0.12 -0.55 8.25 7.96 1sb3D1 ILE 705 HA -0.11 0.23 1.01 -0.75 4.18 4.55 1sb3D1 ILE 705 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 1sb3D1 ILE 705 HG12 0.04 0.02 -0.28 -0.04 1.49 1.24 1sb3D1 ILE 705 HG13 0.01 0.14 -0.69 -0.04 1.21 0.64 1sb3D1 ILE 705 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 1sb3D1 ILE 705 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 1sb3D1 GLU 706 H -0.18 0.76 0.32 -0.55 8.60 8.96 1sb3D1 GLU 706 HA -0.01 0.10 0.88 -0.75 4.29 4.50 1sb3D1 GLU 706 HB2 -0.12 0.02 0.03 -0.04 2.09 1.99 1sb3D1 GLU 706 HB3 -0.03 -0.02 0.21 -0.04 1.99 2.10 1sb3D1 GLU 706 HG2 0.11 0.01 -0.22 -0.04 2.34 2.20 1sb3D1 GLU 706 HG3 0.06 -0.00 0.03 -0.04 2.34 2.38 1sb3D1 VAL 707 H 0.03 0.17 0.19 -0.55 8.24 8.08 1sb3D1 VAL 707 HA 0.06 0.33 1.01 -0.75 4.13 4.78 1sb3D1 VAL 707 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1sb3D1 VAL 707 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.74 1sb3D1 VAL 707 HG23 0.03 0.05 -0.15 -0.04 0.95 0.84 1sb3D1 ILE 708 H 0.07 0.76 0.41 -0.55 8.25 8.94 1sb3D1 ILE 708 HA 0.05 0.16 0.90 -0.75 4.18 4.54 1sb3D1 ILE 708 HB 0.06 -0.08 0.05 -0.04 1.89 1.88 1sb3D1 ILE 708 HG12 0.09 0.06 -0.14 -0.04 1.49 1.45 1sb3D1 ILE 708 HG13 0.12 -0.03 -0.42 -0.04 1.21 0.84 1sb3D1 ILE 708 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 1sb3D1 ILE 708 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 1sb3D1 ILE 709 H 0.03 0.21 0.11 -0.55 8.25 8.05 1sb3D1 ILE 709 HA 0.03 0.12 0.82 -0.75 4.18 4.40 1sb3D1 ILE 709 HB 0.02 0.05 0.12 -0.04 1.89 2.04 1sb3D1 ILE 709 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.37 1sb3D1 ILE 709 HG13 0.03 0.02 -0.13 -0.04 1.21 1.09 1sb3D1 ILE 709 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1sb3D1 ILE 709 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1sb3D1 VAL 710 H 0.03 0.75 0.35 -0.55 8.24 8.82 1sb3D1 VAL 710 HA 0.02 0.20 0.78 -0.75 4.13 4.37 1sb3D1 VAL 710 HB 0.02 -0.04 -0.30 -0.04 2.12 1.75 1sb3D1 VAL 710 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1sb3D1 VAL 710 HG23 0.00 0.02 -0.34 -0.04 0.95 0.60 1sb3D1 GLU 711 H 0.02 0.30 0.03 -0.55 8.60 8.40 1sb3D1 GLU 711 HA 0.04 -0.10 0.80 -0.75 4.29 4.28 1sb3D1 GLU 711 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 1sb3D1 GLU 711 HB3 0.03 0.23 0.02 -0.04 1.99 2.23 1sb3D1 GLU 711 HG2 0.02 -0.10 -0.46 -0.04 2.34 1.76 1sb3D1 GLU 711 HG3 0.02 0.05 -0.36 -0.04 2.34 2.01 1sb3D1 SER 712 H 0.05 -0.06 0.01 -0.55 8.46 7.92 1sb3D1 SER 712 HA 0.04 0.17 0.39 -0.75 4.49 4.34 1sb3D1 SER 712 HB2 0.08 0.02 -0.02 -0.04 3.95 3.99 1sb3D1 SER 712 HB3 0.05 -0.11 -0.10 -0.04 3.93 3.73 1sb3D1 MET 713 H 0.05 0.34 -0.28 -0.55 8.47 8.03 1sb3D1 MET 713 HA 0.05 0.11 0.32 -0.75 4.52 4.24 1sb3D1 MET 713 HB2 0.04 0.10 -0.12 -0.04 2.15 2.14 1sb3D1 MET 713 HB3 0.04 -0.00 0.01 -0.04 2.03 2.04 1sb3D1 MET 713 HG2 0.03 0.07 -0.10 -0.04 2.63 2.59 1sb3D1 MET 713 HG3 0.03 -0.03 -0.05 -0.04 2.56 2.48 1sb3D1 MET 713 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.97 1sb3D1 ASP 714 H 0.07 0.45 0.10 -0.55 8.40 8.47 1sb3D1 ASP 714 HA 0.10 0.18 0.37 -0.75 4.63 4.53 1sb3D1 ASP 714 HB2 0.14 -0.07 -0.06 -0.04 2.71 2.68 1sb3D1 ASP 714 HB3 0.11 -0.05 -0.11 -0.04 2.70 2.62 1sb3D1 PRO 715 HA 0.02 0.12 0.42 -0.51 4.44 4.49 1sb3D1 PRO 715 HB2 0.06 0.00 0.04 -0.04 2.28 2.35 1sb3D1 PRO 715 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 1sb3D1 PRO 715 HG2 0.11 -0.06 0.08 -0.04 2.03 2.13 1sb3D1 PRO 715 HG3 0.11 0.10 0.13 -0.04 2.03 2.33 1sb3D1 PRO 715 HD2 0.12 -0.07 0.12 -0.04 3.68 3.80 1sb3D1 PRO 715 HD3 0.09 0.34 0.25 -0.04 3.65 4.28 1sb3D1 ASN 716 H 0.07 -0.01 -0.32 -0.55 8.53 7.73 1sb3D1 ASN 716 HA -0.02 0.31 1.07 -0.75 4.76 5.37 1sb3D1 ASN 716 HB2 0.15 -0.02 0.00 -0.04 2.88 2.96 1sb3D1 ASN 716 HB3 0.13 -0.02 0.10 -0.04 2.79 2.95 1sb3D1 ASN 716 HD21 0.07 -0.01 -0.03 -0.04 7.03 7.02 1sb3D1 ASN 716 HD22 0.05 0.03 0.04 -0.04 7.74 7.82 1sb3D1 GLY 717 H -0.07 0.09 -0.26 -0.55 8.43 7.64 1sb3D1 GLY 717 HA2 -1.53 0.09 0.46 -0.51 4.01 2.51 1sb3D1 GLY 717 HA3 -0.42 0.27 0.14 -0.51 4.01 3.49 1sb3D1 PRO 718 HA -0.37 0.10 0.41 -0.51 4.44 4.07 1sb3D1 PRO 718 HB2 -0.08 0.00 -0.06 -0.04 2.28 2.10 1sb3D1 PRO 718 HB3 -0.27 0.03 -0.24 -0.04 2.02 1.50 1sb3D1 PRO 718 HG2 -0.17 -0.08 0.03 -0.04 2.03 1.77 1sb3D1 PRO 718 HG3 -0.24 0.16 -0.02 -0.04 2.03 1.89 1sb3D1 PRO 718 HD2 -0.78 0.16 0.16 -0.04 3.68 3.19 1sb3D1 PRO 718 HD3 -0.85 0.31 0.23 -0.04 3.65 3.30 1sb3D1 PHE 719 H -0.51 0.23 0.18 -0.55 8.34 7.69 1sb3D1 PHE 719 HA -0.06 0.09 0.28 -0.75 4.62 4.17 1sb3D1 PHE 719 HB2 -0.07 0.07 -0.19 -0.04 3.15 2.91 1sb3D1 PHE 719 HB3 -0.05 0.02 0.14 -0.04 3.06 3.12 1sb3D1 PHE 719 HD2 -0.06 -0.01 -0.09 -0.04 7.28 7.08 1sb3D1 PHE 719 HE2 -0.05 0.05 0.03 -0.04 7.38 7.37 1sb3D1 PHE 719 HZ -0.04 0.04 -0.03 -0.04 7.32 7.25 1sb3D1 GLY 720 H -0.11 0.59 -0.68 -0.55 8.43 7.68 1sb3D1 GLY 720 HA2 -0.02 0.43 0.15 -0.51 4.01 4.06 1sb3D1 GLY 720 HA3 0.02 0.10 0.45 -0.51 4.01 4.07 1sb3D1 ALA 721 H -0.05 0.51 -0.57 -0.55 8.40 7.74 1sb3D1 ALA 721 HA 0.02 -0.04 0.56 -0.75 4.34 4.14 1sb3D1 ALA 721 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1sb3D1 LYS 722 H 0.06 0.72 0.30 -0.55 8.42 8.95 1sb3D1 LYS 722 HA 0.27 0.10 0.60 -0.75 4.32 4.54 1sb3D1 LYS 722 HB2 0.10 -0.05 -0.32 -0.04 1.87 1.57 1sb3D1 LYS 722 HB3 0.09 -0.08 -0.16 -0.04 1.79 1.60 1sb3D1 LYS 722 HG2 0.22 0.04 -0.16 -0.04 1.46 1.52 1sb3D1 LYS 722 HG3 0.14 -0.01 -0.35 -0.04 1.46 1.20 1sb3D1 LYS 722 HD2 0.12 0.04 -0.22 -0.04 1.69 1.59 1sb3D1 LYS 722 HD3 0.17 -0.01 -0.07 -0.04 1.68 1.72 1sb3D1 LYS 722 HE2 0.15 -0.13 -0.17 -0.04 2.99 2.80 1sb3D1 LYS 722 HE3 0.15 0.01 -0.17 -0.04 2.99 2.93 1sb3D1 GLU 723 H 0.07 0.13 0.07 -0.55 8.60 8.33 1sb3D1 GLU 723 HA 0.05 -0.01 0.39 -0.75 4.29 3.98 1sb3D1 GLU 723 HB2 0.05 -0.24 0.22 -0.04 2.09 2.07 1sb3D1 GLU 723 HB3 0.04 0.19 0.27 -0.04 1.99 2.46 1sb3D1 GLU 723 HG2 0.07 0.36 -0.12 -0.04 2.34 2.61 1sb3D1 GLU 723 HG3 0.05 0.03 -0.11 -0.04 2.34 2.27 1sb3D1 ALA 724 H 0.03 -0.01 0.15 -0.55 8.40 8.02 1sb3D1 ALA 724 HA 0.04 0.19 0.57 -0.75 4.34 4.39 1sb3D1 ALA 724 HB3 0.03 0.06 0.00 -0.04 1.41 1.46 1sb3D1 SER 725 H 0.03 -0.10 0.10 -0.55 8.46 7.95 1sb3D1 SER 725 HA 0.03 0.39 0.87 -0.75 4.49 5.02 1sb3D1 SER 725 HB2 0.03 0.09 0.03 -0.04 3.95 4.06 1sb3D1 SER 725 HB3 0.03 0.05 -0.17 -0.04 3.93 3.79 1sb3D1 GLU 726 H 0.00 -0.09 0.08 -0.55 8.60 8.05 1sb3D1 GLU 726 HA -0.12 0.35 1.03 -0.75 4.29 4.80 1sb3D1 GLU 726 HB2 -0.17 0.05 0.03 -0.04 2.09 1.96 1sb3D1 GLU 726 HB3 -0.80 0.06 -0.03 -0.04 1.99 1.18 1sb3D1 GLU 726 HG2 -0.24 0.09 -0.07 -0.04 2.34 2.08 1sb3D1 GLU 726 HG3 -0.11 -0.10 -0.25 -0.04 2.34 1.84 1sb3D1 GLY 727 H 0.05 -0.03 -0.06 -0.55 8.43 7.85 1sb3D1 GLY 727 HA2 0.10 0.13 -0.14 -0.51 4.01 3.59 1sb3D1 GLY 727 HA3 0.07 0.12 0.06 -0.51 4.01 3.76 1sb3D1 MET 728 H 0.02 -0.02 -0.87 -0.55 8.47 7.05 1sb3D1 MET 728 HA 0.05 0.26 0.65 -0.75 4.52 4.72 1sb3D1 MET 728 HB2 0.06 0.08 -0.14 -0.04 2.15 2.11 1sb3D1 MET 728 HB3 0.05 -0.05 -0.31 -0.04 2.03 1.69 1sb3D1 MET 728 HG2 0.04 0.04 -0.48 -0.04 2.63 2.19 1sb3D1 MET 728 HG3 0.05 0.08 -0.14 -0.04 2.56 2.50 1sb3D1 MET 728 HE3 0.04 -0.05 -0.53 -0.04 2.10 1.52 1sb3D1 LEU 729 H -0.02 0.36 -0.22 -0.55 8.37 7.94 1sb3D1 LEU 729 HA 0.00 0.17 0.15 -0.75 4.35 3.92 1sb3D1 LEU 729 HB2 -0.06 -0.08 0.00 -0.04 1.64 1.46 1sb3D1 LEU 729 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 1sb3D1 LEU 729 HG -0.08 0.06 -0.02 -0.04 1.64 1.56 1sb3D1 LEU 729 HD13 -0.09 0.03 -0.06 -0.04 0.93 0.77 1sb3D1 LEU 729 HD23 -0.09 0.01 -0.38 -0.04 0.89 0.39 1sb3D1 ALA 730 H -0.03 0.11 -0.15 -0.55 8.40 7.78 1sb3D1 ALA 730 HA -0.05 0.07 0.32 -0.75 4.34 3.93 1sb3D1 ALA 730 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 1sb3D1 GLY 731 H 0.04 0.07 -0.50 -0.55 8.43 7.49 1sb3D1 GLY 731 HA2 0.05 0.10 0.10 -0.51 4.01 3.75 1sb3D1 GLY 731 HA3 0.07 0.05 -0.06 -0.51 4.01 3.55 1sb3D1 PHE 732 H 0.20 0.34 -0.50 -0.55 8.34 7.82 1sb3D1 PHE 732 HA 0.06 0.01 0.23 -0.75 4.62 4.17 1sb3D1 PHE 732 HB2 0.02 0.02 0.00 -0.04 3.15 3.15 1sb3D1 PHE 732 HB3 -0.01 0.04 -0.13 -0.04 3.06 2.91 1sb3D1 PHE 732 HD2 0.04 0.02 -0.33 -0.04 7.28 6.96 1sb3D1 PHE 732 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 1sb3D1 PHE 732 HZ 0.01 0.03 -0.08 -0.04 7.32 7.25 1sb3D1 LEU 733 H 0.13 0.34 -0.19 -0.55 8.37 8.10 1sb3D1 LEU 733 HA 0.27 0.03 0.33 -0.75 4.35 4.22 1sb3D1 LEU 733 HB2 -0.13 0.13 0.12 -0.04 1.64 1.72 1sb3D1 LEU 733 HB3 -0.45 -0.01 -0.07 -0.04 1.64 1.06 1sb3D1 LEU 733 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 1sb3D1 LEU 733 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 1sb3D1 LEU 733 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.29 1sb3D1 PRO 734 HA 0.15 0.07 0.49 -0.51 4.44 4.64 1sb3D1 PRO 734 HB2 0.06 0.05 -0.09 -0.04 2.28 2.25 1sb3D1 PRO 734 HB3 -0.01 0.16 0.14 -0.04 2.02 2.28 1sb3D1 PRO 734 HG2 0.05 0.11 0.06 -0.04 2.03 2.21 1sb3D1 PRO 734 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 1sb3D1 PRO 734 HD2 0.03 0.20 -0.11 -0.04 3.68 3.76 1sb3D1 PRO 734 HD3 -0.04 0.02 0.09 -0.04 3.65 3.68 1sb3D1 ALA 735 H 0.03 0.53 -0.28 -0.55 8.40 8.13 1sb3D1 ALA 735 HA 0.08 -0.01 0.17 -0.75 4.34 3.83 1sb3D1 ALA 735 HB3 -0.04 0.01 -0.17 -0.04 1.41 1.17 1sb3D1 ILE 736 H -0.19 0.67 -0.20 -0.55 8.25 7.98 1sb3D1 ILE 736 HA -0.07 0.01 0.42 -0.75 4.18 3.78 1sb3D1 ILE 736 HB -0.67 -0.02 -0.02 -0.04 1.89 1.14 1sb3D1 ILE 736 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 1sb3D1 ILE 736 HG13 -0.04 -0.06 -0.06 -0.04 1.21 1.01 1sb3D1 ILE 736 HG23 0.11 0.06 -0.12 -0.04 0.93 0.94 1sb3D1 ILE 736 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.77 1sb3D1 HIS 737 H 0.21 0.36 -0.41 -0.55 8.41 8.02 1sb3D1 HIS 737 HA 0.06 0.01 0.46 -0.75 4.63 4.40 1sb3D1 HIS 737 HB2 0.27 0.05 0.09 -0.04 3.26 3.64 1sb3D1 HIS 737 HB3 0.15 0.16 0.28 -0.04 3.20 3.74 1sb3D1 HIS 737 HD2 -0.08 -0.06 -0.04 -0.04 6.97 6.75 1sb3D1 HIS 737 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1sb3D1 GLU 738 H 0.21 0.61 -0.06 -0.55 8.60 8.82 1sb3D1 GLU 738 HA 0.15 0.04 0.45 -0.75 4.29 4.19 1sb3D1 GLU 738 HB2 0.20 0.03 0.18 -0.04 2.09 2.45 1sb3D1 GLU 738 HB3 0.18 0.03 0.28 -0.04 1.99 2.44 1sb3D1 GLU 738 HG2 0.18 0.14 -0.08 -0.04 2.34 2.54 1sb3D1 GLU 738 HG3 0.20 -0.01 0.10 -0.04 2.34 2.59 1sb3D1 ALA 739 H 0.09 0.44 -0.24 -0.55 8.40 8.14 1sb3D1 ALA 739 HA 0.06 -0.01 0.12 -0.75 4.34 3.75 1sb3D1 ALA 739 HB3 0.06 0.03 -0.15 -0.04 1.41 1.31 1sb3D1 VAL 740 H 0.02 0.51 -0.44 -0.55 8.24 7.78 1sb3D1 VAL 740 HA -0.01 0.01 0.37 -0.75 4.13 3.74 1sb3D1 VAL 740 HB -0.07 0.18 0.14 -0.04 2.12 2.33 1sb3D1 VAL 740 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 1sb3D1 VAL 740 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.89 1sb3D1 TYR 741 H 0.06 0.42 -0.16 -0.55 8.29 8.06 1sb3D1 TYR 741 HA -0.08 0.08 0.56 -0.75 4.56 4.36 1sb3D1 TYR 741 HB2 -0.14 0.04 0.13 -0.04 3.06 3.05 1sb3D1 TYR 741 HB3 -0.04 0.11 0.23 -0.04 2.98 3.23 1sb3D1 TYR 741 HD2 -0.02 0.01 -0.27 -0.04 7.15 6.83 1sb3D1 TYR 741 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 1sb3D1 GLU 742 H 0.03 0.55 -0.04 -0.55 8.60 8.60 1sb3D1 GLU 742 HA -0.26 0.05 0.48 -0.75 4.29 3.80 1sb3D1 GLU 742 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.15 1sb3D1 GLU 742 HB3 -0.02 0.01 0.22 -0.04 1.99 2.16 1sb3D1 GLU 742 HG2 -0.07 0.31 -0.02 -0.04 2.34 2.52 1sb3D1 GLU 742 HG3 -0.10 0.01 0.15 -0.04 2.34 2.36 1sb3D1 ALA 743 H -0.05 0.26 -0.47 -0.55 8.40 7.60 1sb3D1 ALA 743 HA -0.05 0.19 0.43 -0.75 4.34 4.15 1sb3D1 ALA 743 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.11 1sb3D1 VAL 744 H -0.09 0.42 -0.07 -0.55 8.24 7.96 1sb3D1 VAL 744 HA -0.07 0.19 0.92 -0.75 4.13 4.41 1sb3D1 VAL 744 HB -0.03 -0.04 0.11 -0.04 2.12 2.12 1sb3D1 VAL 744 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.61 1sb3D1 VAL 744 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 1sb3D1 GLY 745 H -0.21 0.47 0.10 -0.55 8.43 8.24 1sb3D1 GLY 745 HA2 -0.44 0.11 0.38 -0.51 4.01 3.56 1sb3D1 GLY 745 HA3 -0.12 0.03 0.37 -0.51 4.01 3.78 1sb3D1 VAL 746 H 0.01 0.14 -0.12 -0.55 8.24 7.73 1sb3D1 VAL 746 HA 0.08 0.24 1.01 -0.75 4.13 4.71 1sb3D1 VAL 746 HB -0.00 -0.05 -0.06 -0.04 2.12 1.97 1sb3D1 VAL 746 HG13 -0.01 0.04 -0.31 -0.04 0.97 0.65 1sb3D1 VAL 746 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.68 1sb3D1 ARG 747 H 0.02 0.21 0.06 -0.55 8.46 8.19 1sb3D1 ARG 747 HA -0.17 0.18 0.91 -0.75 4.34 4.51 1sb3D1 ARG 747 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 1sb3D1 ARG 747 HB3 0.05 0.05 -0.00 -0.04 1.80 1.85 1sb3D1 ARG 747 HG2 -0.31 0.06 -0.14 -0.04 1.67 1.24 1sb3D1 ARG 747 HG3 -0.18 0.02 -0.12 -0.04 1.67 1.35 1sb3D1 ARG 747 HD2 -0.15 -0.01 -0.02 -0.04 3.22 2.99 1sb3D1 ARG 747 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1sb3D1 ALA 748 H -0.19 0.18 0.01 -0.55 8.40 7.85 1sb3D1 ALA 748 HA -0.05 0.03 0.45 -0.75 4.34 4.01 1sb3D1 ALA 748 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 1sb3D1 THR 749 H -0.08 0.02 0.26 -0.55 8.28 7.92 1sb3D1 THR 749 HA 0.08 0.24 0.96 -0.75 4.39 4.91 1sb3D1 THR 749 HB -0.17 0.09 0.29 -0.04 4.32 4.50 1sb3D1 THR 749 HG23 -0.23 0.02 -0.06 -0.04 1.22 0.91 1sb3D1 ASP 750 H -0.17 0.01 0.19 -0.55 8.40 7.88 1sb3D1 ASP 750 HA -0.15 0.35 1.14 -0.75 4.63 5.21 1sb3D1 ASP 750 HB2 -0.06 0.00 0.08 -0.04 2.71 2.70 1sb3D1 ASP 750 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 1sb3D1 PHE 751 H -0.02 0.59 0.39 -0.55 8.34 8.74 1sb3D1 PHE 751 HA -0.03 0.09 0.66 -0.75 4.62 4.59 1sb3D1 PHE 751 HB2 -0.11 -0.09 0.20 -0.04 3.15 3.12 1sb3D1 PHE 751 HB3 0.04 0.16 0.06 -0.04 3.06 3.28 1sb3D1 PHE 751 HD2 -0.38 0.11 -0.02 -0.04 7.28 6.94 1sb3D1 PHE 751 HE2 -0.03 0.05 -0.14 -0.04 7.38 7.22 1sb3D1 PHE 751 HZ -0.01 0.01 -0.23 -0.04 7.32 7.06 1sb3D1 PRO 752 HA 0.21 0.15 0.40 -0.51 4.44 4.70 1sb3D1 PRO 752 HB2 0.02 0.03 -0.57 -0.04 2.28 1.72 1sb3D1 PRO 752 HB3 0.05 0.24 -0.20 -0.04 2.02 2.06 1sb3D1 PRO 752 HG2 0.00 -0.13 -0.11 -0.04 2.03 1.75 1sb3D1 PRO 752 HG3 -0.02 0.05 -0.35 -0.04 2.03 1.68 1sb3D1 PRO 752 HD2 0.06 -0.00 0.18 -0.04 3.68 3.87 1sb3D1 PRO 752 HD3 0.07 0.21 0.32 -0.04 3.65 4.21 1sb3D1 LEU 753 H 0.05 0.94 0.34 -0.55 8.37 9.16 1sb3D1 LEU 753 HA -0.12 0.08 0.66 -0.75 4.35 4.22 1sb3D1 LEU 753 HB2 0.01 0.01 0.23 -0.04 1.64 1.84 1sb3D1 LEU 753 HB3 -0.07 -0.05 0.18 -0.04 1.64 1.67 1sb3D1 LEU 753 HG -0.02 0.13 0.11 -0.04 1.64 1.81 1sb3D1 LEU 753 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1sb3D1 LEU 753 HD23 -0.62 -0.01 -0.11 -0.04 0.89 0.11 1sb3D1 SER 754 H -0.03 0.33 -0.52 -0.55 8.46 7.70 1sb3D1 SER 754 HA -0.02 0.28 0.55 -0.75 4.49 4.55 1sb3D1 SER 754 HB2 -0.02 -0.10 0.13 -0.04 3.95 3.92 1sb3D1 SER 754 HB3 -0.03 0.16 0.09 -0.04 3.93 4.12 1sb3D1 PRO 755 HA -0.01 0.23 0.26 -0.51 4.44 4.40 1sb3D1 PRO 755 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1sb3D1 PRO 755 HB3 -0.01 0.21 -0.02 -0.04 2.02 2.16 1sb3D1 PRO 755 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1sb3D1 PRO 755 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1sb3D1 PRO 755 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1sb3D1 PRO 755 HD3 -0.02 0.24 0.29 -0.04 3.65 4.12 1sb3D1 ASP 756 H -0.01 0.13 -0.15 -0.55 8.40 7.81 1sb3D1 ASP 756 HA -0.01 0.10 0.44 -0.75 4.63 4.40 1sb3D1 ASP 756 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 1sb3D1 ASP 756 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 1sb3D1 ARG 757 H -0.02 0.22 -0.23 -0.55 8.46 7.87 1sb3D1 ARG 757 HA -0.02 0.05 0.48 -0.75 4.34 4.10 1sb3D1 ARG 757 HB2 -0.05 0.14 0.14 -0.04 1.90 2.09 1sb3D1 ARG 757 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.74 1sb3D1 ARG 757 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.53 1sb3D1 ARG 757 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 1sb3D1 ARG 757 HD2 -0.05 0.55 0.08 -0.04 3.22 3.77 1sb3D1 ARG 757 HD3 -0.05 -0.09 0.00 -0.04 3.22 3.04 1sb3D1 ILE 758 H -0.03 0.47 -0.14 -0.55 8.25 8.00 1sb3D1 ILE 758 HA -0.04 0.00 0.42 -0.75 4.18 3.81 1sb3D1 ILE 758 HB -0.02 0.14 0.18 -0.04 1.89 2.15 1sb3D1 ILE 758 HG12 -0.04 0.13 -0.11 -0.04 1.49 1.43 1sb3D1 ILE 758 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.22 1sb3D1 ILE 758 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1sb3D1 ILE 758 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.71 1sb3D1 THR 759 H -0.02 0.72 -0.00 -0.55 8.28 8.43 1sb3D1 THR 759 HA -0.01 0.05 0.39 -0.75 4.39 4.06 1sb3D1 THR 759 HB -0.01 -0.04 0.01 -0.04 4.32 4.23 1sb3D1 THR 759 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 1sb3D1 GLU 760 H -0.02 0.33 -0.45 -0.55 8.60 7.92 1sb3D1 GLU 760 HA -0.01 0.02 0.46 -0.75 4.29 4.00 1sb3D1 GLU 760 HB2 -0.01 0.19 0.23 -0.04 2.09 2.46 1sb3D1 GLU 760 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.92 1sb3D1 GLU 760 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 1sb3D1 GLU 760 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 1sb3D1 LEU 761 H -0.02 0.47 -0.14 -0.55 8.37 8.14 1sb3D1 LEU 761 HA -0.02 -0.01 0.44 -0.75 4.35 4.02 1sb3D1 LEU 761 HB2 -0.03 0.16 0.16 -0.04 1.64 1.90 1sb3D1 LEU 761 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.49 1sb3D1 LEU 761 HG -0.03 0.16 0.09 -0.04 1.64 1.81 1sb3D1 LEU 761 HD13 -0.05 -0.06 -0.16 -0.04 0.93 0.62 1sb3D1 LEU 761 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.80 1sb3D1 LEU 762 H -0.02 0.56 -0.16 -0.55 8.37 8.21 1sb3D1 LEU 762 HA -0.01 0.07 0.44 -0.75 4.35 4.09 1sb3D1 LEU 762 HB2 -0.01 0.08 0.16 -0.04 1.64 1.83 1sb3D1 LEU 762 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.55 1sb3D1 LEU 762 HG -0.02 0.08 -0.02 -0.04 1.64 1.64 1sb3D1 LEU 762 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1sb3D1 LEU 762 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1sb3D1 ASP 763 H -0.01 0.51 -0.23 -0.55 8.40 8.12 1sb3D1 ASP 763 HA -0.01 0.05 0.46 -0.75 4.63 4.38 1sb3D1 ASP 763 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1sb3D1 ASP 763 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.61 1sb3D1 ALA 764 H -0.01 0.40 -0.23 -0.55 8.40 8.02 1sb3D1 ALA 764 HA -0.01 0.06 0.59 -0.75 4.34 4.23 1sb3D1 ALA 764 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1sb3D1 LYS 765 H -0.01 0.56 -0.00 -0.55 8.42 8.42 1sb3D1 LYS 765 HA 0.00 0.02 0.46 -0.75 4.32 4.04 1sb3D1 LYS 765 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 1sb3D1 LYS 765 HB3 -0.00 0.14 0.18 -0.04 1.79 2.06 1sb3D1 LYS 765 HG2 -0.00 -0.05 -0.18 -0.04 1.46 1.19 1sb3D1 LYS 765 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 1sb3D1 LYS 765 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1sb3D1 LYS 765 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1sb3D1 LYS 765 HE2 -0.03 0.08 0.01 -0.04 2.99 3.01 1sb3D1 LYS 765 HE3 -0.02 -0.08 -0.04 -0.04 2.99 2.80 1sb3D1 GLU 766 H -0.01 0.21 -0.64 -0.55 8.60 7.62 1sb3D1 GLU 766 HA -0.01 0.11 0.63 -0.75 4.29 4.27 1sb3D1 GLU 766 HB2 -0.01 0.15 0.09 -0.04 2.09 2.28 1sb3D1 GLU 766 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 1sb3D1 GLU 766 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 1sb3D1 GLU 766 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1sb3D1 ALA 767 H -0.00 0.27 -0.38 -0.55 8.40 7.74 1sb3D1 ALA 767 HA -0.00 0.02 0.53 -0.75 4.34 4.13 1sb3D1 ALA 767 HB3 -0.00 0.04 0.17 -0.04 1.41 1.57 1sb3D1 ALA 768 H -0.00 0.25 -0.46 -0.55 8.40 7.64 1sb3D1 ALA 768 HA -0.00 0.13 0.55 -0.75 4.34 4.27 1sb3D1 ALA 768 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41