============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 13 1.000 33.870 63.919 -11.831 -99.200 -91.000 HIS 19 0.900 38.139 52.178 -6.896 -99.200 -91.000 PHE 22 1.000 35.296 37.745 -8.694 -99.200 -91.000 PHE 30 1.000 36.896 41.060 -4.856 -99.200 -91.000 PHE 33 1.000 41.854 45.720 1.411 -99.200 -91.000 HIS 35 0.900 37.296 35.039 1.802 -99.200 -91.000 PHE 43 1.000 26.764 33.042 5.763 -99.200 -91.000 TRP 75 1.040 27.476 46.605 -10.563 -99.200 -91.000 TRP6 75 1.020 27.940 48.660 -11.620 -99.200 -91.000 HIS 84 0.900 31.463 40.246 14.356 -99.200 -91.000 TYR 86 0.840 24.375 36.422 15.028 -99.200 -91.000 TYR 91 0.840 29.972 38.397 4.675 -99.200 -91.000 PHE 97 1.000 27.751 41.370 -3.260 -99.200 -91.000 TRP 118 1.040 28.478 64.001 15.727 -99.200 -91.000 TRP6 118 1.020 26.755 63.220 14.325 -99.200 -91.000 TYR 129 0.840 31.843 48.894 23.818 -99.200 -91.000 TYR 130 0.840 42.029 52.290 23.046 -99.200 -91.000 PHE 141 1.000 26.431 53.854 23.047 -99.200 -91.000 TRP 145 1.040 29.113 39.337 23.982 -99.200 -91.000 TRP6 145 1.020 30.943 38.106 23.130 -99.200 -91.000 HIS 154 0.900 25.563 46.064 18.489 -99.200 -91.000 PHE 160 1.000 20.207 42.641 25.839 -99.200 -91.000 TYR 167 0.840 23.313 53.932 31.418 -99.200 -91.000 PHE 197 1.000 17.420 60.196 15.213 -99.200 -91.000 TRP 198 1.040 10.731 54.849 15.782 -99.200 -91.000 TRP6 198 1.020 9.723 53.287 14.335 -99.200 -91.000 TRP 208 1.040 16.252 51.522 7.941 -99.200 -91.000 TRP6 208 1.020 13.926 51.231 7.711 -99.200 -91.000 TYR 212 0.840 30.104 60.347 8.148 -99.200 -91.000 TRP 214 1.040 25.512 54.502 14.104 -99.200 -91.000 TRP6 214 1.020 23.224 54.268 13.581 -99.200 -91.000 PHE 228 1.000 29.499 37.371 38.777 -99.200 -91.000 HIS 244 0.900 12.581 27.166 37.623 -99.200 -91.000 TRP 246 1.040 20.552 33.715 34.799 -99.200 -91.000 TRP6 246 1.020 19.266 33.874 32.829 -99.200 -91.000 PHE 248 1.000 11.478 32.420 38.230 -99.200 -91.000 PHE 257 1.000 23.545 44.460 41.642 -99.200 -91.000 TRP 271 1.040 30.360 24.051 28.763 -99.200 -91.000 TRP6 271 1.020 30.239 26.306 28.078 -99.200 -91.000 PHE 277 1.000 28.781 46.316 34.054 -99.200 -91.000 HIS 278 0.900 27.011 46.604 41.564 -99.200 -91.000 PHE 279 1.000 26.285 52.315 36.320 -99.200 -91.000 PHE 289 1.000 25.180 38.693 41.378 -99.200 -91.000 PHE 293 1.000 21.681 32.079 40.945 -99.200 -91.000 TYR 303 0.840 31.314 38.470 43.481 -99.200 -91.000 TRP 308 1.040 31.745 50.659 30.545 -99.200 -91.000 TRP6 308 1.020 32.584 51.481 28.502 -99.200 -91.000 PHE 312 1.000 30.519 47.041 28.347 -99.200 -91.000 TYR 314 0.840 37.502 39.403 33.582 -99.200 -91.000 PHE 328 1.000 40.958 44.461 10.274 -99.200 -91.000 PHE 331 1.000 36.487 39.245 20.388 -99.200 -91.000 PHE 336 1.000 28.356 32.822 14.143 -99.200 -91.000 PHE 352 1.000 16.246 27.733 31.974 -99.200 -91.000 TYR 353 0.840 16.731 16.865 32.955 -99.200 -91.000 PHE 366 1.000 28.192 28.796 22.109 -99.200 -91.000 PHE 372 1.000 15.198 41.545 26.468 -99.200 -91.000 PHE 383 1.000 13.225 56.066 23.035 -99.200 -91.000 PHE 386 1.000 14.707 44.846 21.098 -99.200 -91.000 HIS 388 0.900 11.133 41.742 20.502 -99.200 -91.000 TYR 398 0.840 17.362 28.473 21.538 -99.200 -91.000 TRP 402 1.040 30.873 24.070 11.249 -99.200 -91.000 TRP6 402 1.020 28.748 25.059 11.523 -99.200 -91.000 PHE 413 1.000 28.831 20.473 14.179 -99.200 -91.000 TRP 416 1.040 22.075 20.297 19.269 -99.200 -91.000 TRP6 416 1.020 22.378 22.579 19.795 -99.200 -91.000 TYR 421 0.840 13.659 29.027 16.848 -99.200 -91.000 PHE 423 1.000 13.266 21.116 24.730 -99.200 -91.000 PHE 427 1.000 9.321 24.094 27.014 -99.200 -91.000 TYR 436 0.840 18.567 42.188 18.684 -99.200 -91.000 HIS 439 0.900 21.003 37.955 18.337 -99.200 -91.000 TRP 449 1.040 13.976 42.563 -1.867 -99.200 -91.000 TRP6 449 1.020 11.937 43.711 -1.582 -99.200 -91.000 TRP 465 1.040 11.250 38.760 7.190 -99.200 -91.000 TRP6 465 1.020 10.404 37.387 5.471 -99.200 -91.000 TYR 469 0.840 13.797 39.638 12.315 -99.200 -91.000 PHE 470 1.000 12.188 45.283 12.697 -99.200 -91.000 TYR 474 0.840 6.544 44.563 8.653 -99.200 -91.000 PHE 490 1.000 20.931 52.293 0.386 -99.200 -91.000 HIS 492 0.900 18.299 42.759 4.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2dA1 ALA 21 HA -0.01 -0.15 0.26 -0.75 4.34 3.69 3d2dA1 ALA 21 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.28 3d2dA1 GLU 22 H 0.06 0.01 0.10 -0.55 8.60 8.22 3d2dA1 GLU 22 HA 0.09 0.14 0.44 -0.75 4.29 4.20 3d2dA1 GLU 22 HB2 0.07 -0.01 0.09 -0.04 2.09 2.19 3d2dA1 GLU 22 HB3 0.05 0.04 0.11 -0.04 1.99 2.15 3d2dA1 GLU 22 HG2 0.13 -0.11 -0.29 -0.04 2.34 2.03 3d2dA1 GLU 22 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.29 3d2dA1 ALA 23 H 0.08 0.19 0.12 -0.55 8.40 8.25 3d2dA1 ALA 23 HA 0.23 0.14 0.85 -0.75 4.34 4.81 3d2dA1 ALA 23 HB3 -0.13 0.01 0.07 -0.04 1.41 1.31 3d2dA1 GLY 24 H 0.30 0.19 -0.08 -0.55 8.43 8.29 3d2dA1 GLY 24 HA2 0.08 0.15 0.19 -0.51 4.01 3.91 3d2dA1 GLY 24 HA3 0.11 0.00 0.33 -0.51 4.01 3.94 3d2dA1 ASN 25 H 0.05 0.18 0.15 -0.55 8.53 8.37 3d2dA1 ASN 25 HA 0.03 0.15 0.48 -0.75 4.76 4.67 3d2dA1 ASN 25 HB2 0.03 0.01 0.08 -0.04 2.88 2.96 3d2dA1 ASN 25 HB3 0.03 0.05 0.07 -0.04 2.79 2.90 3d2dA1 ASN 25 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 3d2dA1 ASN 25 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 3d2dA1 ASP 26 H 0.07 0.05 -0.17 -0.55 8.40 7.80 3d2dA1 ASP 26 HA 0.03 0.13 0.45 -0.75 4.63 4.49 3d2dA1 ASP 26 HB2 0.12 -0.08 0.06 -0.04 2.71 2.77 3d2dA1 ASP 26 HB3 0.08 0.14 -0.08 -0.04 2.70 2.79 3d2dA1 LEU 27 H 0.14 0.06 -0.22 -0.55 8.37 7.81 3d2dA1 LEU 27 HA 0.01 0.15 0.27 -0.75 4.35 4.03 3d2dA1 LEU 27 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.59 3d2dA1 LEU 27 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 3d2dA1 LEU 27 HG -0.33 0.01 -0.38 -0.04 1.64 0.91 3d2dA1 LEU 27 HD13 -0.29 0.02 -0.18 -0.04 0.93 0.44 3d2dA1 LEU 27 HD23 -1.10 0.00 -0.11 -0.04 0.89 -0.36 3d2dA1 LEU 28 H -0.03 0.36 -0.28 -0.55 8.37 7.87 3d2dA1 LEU 28 HA -0.17 0.06 0.31 -0.75 4.35 3.80 3d2dA1 LEU 28 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 3d2dA1 LEU 28 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.64 3d2dA1 LEU 28 HG -0.02 0.32 0.01 -0.04 1.64 1.91 3d2dA1 LEU 28 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.89 3d2dA1 LEU 28 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.60 3d2dA1 SER 29 H 0.02 0.56 -0.26 -0.55 8.46 8.23 3d2dA1 SER 29 HA 0.05 -0.02 0.37 -0.75 4.49 4.14 3d2dA1 SER 29 HB2 0.01 0.08 0.18 -0.04 3.95 4.18 3d2dA1 SER 29 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3d2dA1 CYS 30 H 0.01 0.63 -0.25 -0.55 8.50 8.34 3d2dA1 CYS 30 HA 0.04 -0.01 0.41 -0.75 4.58 4.27 3d2dA1 CYS 30 HB2 0.00 0.04 0.08 -0.04 2.97 3.05 3d2dA1 CYS 30 HB3 -0.01 0.14 0.14 -0.04 2.97 3.21 3d2dA1 LEU 31 H -0.05 0.57 -0.14 -0.55 8.37 8.20 3d2dA1 LEU 31 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 3d2dA1 LEU 31 HB2 -0.25 0.07 0.09 -0.04 1.64 1.51 3d2dA1 LEU 31 HB3 -0.17 0.12 -0.03 -0.04 1.64 1.52 3d2dA1 LEU 31 HG -0.20 0.29 -0.01 -0.04 1.64 1.67 3d2dA1 LEU 31 HD13 -0.59 -0.03 -0.16 -0.04 0.93 0.11 3d2dA1 LEU 31 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 3d2dA1 THR 32 H 0.05 0.79 -0.05 -0.55 8.28 8.52 3d2dA1 THR 32 HA 0.08 -0.02 0.26 -0.75 4.39 3.96 3d2dA1 THR 32 HB 0.09 0.06 0.12 -0.04 4.32 4.55 3d2dA1 THR 32 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 3d2dA1 PHE 33 H 0.20 0.77 -0.17 -0.55 8.34 8.58 3d2dA1 PHE 33 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 3d2dA1 PHE 33 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 3d2dA1 PHE 33 HB3 -0.00 0.13 0.17 -0.04 3.06 3.32 3d2dA1 PHE 33 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.18 3d2dA1 PHE 33 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.26 3d2dA1 PHE 33 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 3d2dA1 ASN 34 H 0.15 0.48 -0.29 -0.55 8.53 8.32 3d2dA1 ASN 34 HA -0.14 0.07 0.46 -0.75 4.76 4.40 3d2dA1 ASN 34 HB2 0.07 0.11 0.11 -0.04 2.88 3.14 3d2dA1 ASN 34 HB3 0.03 -0.12 0.12 -0.04 2.79 2.77 3d2dA1 ASN 34 HD21 0.20 -0.08 -0.02 -0.04 7.03 7.09 3d2dA1 ASN 34 HD22 0.16 0.35 0.02 -0.04 7.74 8.23 3d2dA1 GLY 35 H -0.03 0.41 -0.66 -0.55 8.43 7.60 3d2dA1 GLY 35 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 3d2dA1 GLY 35 HA3 -0.06 0.01 0.36 -0.51 4.01 3.82 3d2dA1 VAL 36 H 0.02 0.51 -0.29 -0.55 8.24 7.93 3d2dA1 VAL 36 HA 0.02 0.01 0.72 -0.75 4.13 4.12 3d2dA1 VAL 36 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 3d2dA1 VAL 36 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 3d2dA1 VAL 36 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 3d2dA1 ARG 37 H 0.02 0.30 -0.07 -0.55 8.46 8.16 3d2dA1 ARG 37 HA 0.07 0.12 0.15 -0.75 4.34 3.93 3d2dA1 ARG 37 HB2 -0.02 0.00 0.03 -0.04 1.90 1.88 3d2dA1 ARG 37 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 3d2dA1 ARG 37 HG2 0.01 0.01 -0.07 -0.04 1.67 1.57 3d2dA1 ARG 37 HG3 0.01 0.01 -0.20 -0.04 1.67 1.45 3d2dA1 ARG 37 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3d2dA1 ARG 37 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3d2dA1 ASN 38 H 0.02 0.06 -0.30 -0.55 8.53 7.76 3d2dA1 ASN 38 HA -0.14 0.15 0.80 -0.75 4.76 4.82 3d2dA1 ASN 38 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.78 3d2dA1 ASN 38 HB3 -0.05 0.21 0.20 -0.04 2.79 3.11 3d2dA1 ASN 38 HD21 -0.10 -0.02 -0.03 -0.04 7.03 6.84 3d2dA1 ASN 38 HD22 -0.05 0.00 -0.00 -0.04 7.74 7.65 3d2dA1 HIS 39 H -0.33 0.38 0.18 -0.55 8.41 8.09 3d2dA1 HIS 39 HA -0.10 0.20 0.77 -0.75 4.63 4.74 3d2dA1 HIS 39 HB2 -0.06 0.03 -0.09 -0.04 3.26 3.10 3d2dA1 HIS 39 HB3 -0.06 0.02 -0.23 -0.04 3.20 2.89 3d2dA1 HIS 39 HD2 -0.04 -0.05 -0.36 -0.04 6.97 6.48 3d2dA1 HIS 39 HE1 -0.02 -0.02 -0.13 -0.04 7.75 7.55 3d2dA1 THR 40 H 0.07 0.65 0.37 -0.55 8.28 8.82 3d2dA1 THR 40 HA 0.05 0.18 0.99 -0.75 4.39 4.86 3d2dA1 THR 40 HB 0.21 -0.01 0.08 -0.04 4.32 4.56 3d2dA1 THR 40 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 3d2dA1 VAL 41 H 0.05 0.11 0.19 -0.55 8.24 8.05 3d2dA1 VAL 41 HA 0.01 0.17 1.00 -0.75 4.13 4.56 3d2dA1 VAL 41 HB -0.03 0.09 0.22 -0.04 2.12 2.35 3d2dA1 VAL 41 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 3d2dA1 VAL 41 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 3d2dA1 PHE 42 H -0.14 0.80 0.26 -0.55 8.34 8.70 3d2dA1 PHE 42 HA -2.72 -0.01 0.22 -0.75 4.62 1.36 3d2dA1 PHE 42 HB2 -0.37 0.28 0.24 -0.04 3.15 3.26 3d2dA1 PHE 42 HB3 -0.28 -0.10 0.18 -0.04 3.06 2.81 3d2dA1 PHE 42 HD2 -0.09 0.03 -0.14 -0.04 7.28 7.05 3d2dA1 PHE 42 HE2 0.07 -0.02 -0.11 -0.04 7.38 7.28 3d2dA1 PHE 42 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 3d2dA1 SER 43 H -1.67 0.26 0.12 -0.55 8.46 6.63 3d2dA1 SER 43 HA -0.47 0.12 0.85 -0.75 4.49 4.23 3d2dA1 SER 43 HB2 -0.21 0.14 -0.04 -0.04 3.95 3.80 3d2dA1 SER 43 HB3 -0.12 -0.09 0.09 -0.04 3.93 3.76 3d2dA1 ALA 44 H -0.29 0.14 0.13 -0.55 8.40 7.84 3d2dA1 ALA 44 HA -0.19 0.19 0.55 -0.75 4.34 4.14 3d2dA1 ALA 44 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3d2dA1 ASP 45 H -0.13 -0.09 -0.23 -0.55 8.40 7.41 3d2dA1 ASP 45 HA -0.03 0.08 0.39 -0.75 4.63 4.32 3d2dA1 ASP 45 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.62 3d2dA1 ASP 45 HB3 -0.03 -0.18 0.02 -0.04 2.70 2.47 3d2dA1 SER 46 H -0.02 -0.02 0.22 -0.55 8.46 8.09 3d2dA1 SER 46 HA -0.01 0.31 0.91 -0.75 4.49 4.95 3d2dA1 SER 46 HB2 -0.02 0.10 0.01 -0.04 3.95 4.00 3d2dA1 SER 46 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.88 3d2dA1 ASP 47 H -0.02 -0.07 0.14 -0.55 8.40 7.90 3d2dA1 ASP 47 HA -0.04 0.22 0.58 -0.75 4.63 4.63 3d2dA1 ASP 47 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.64 3d2dA1 ASP 47 HB3 -0.03 0.06 0.14 -0.04 2.70 2.83 3d2dA1 SER 48 H -0.01 0.02 -0.75 -0.55 8.46 7.17 3d2dA1 SER 48 HA 0.00 0.15 0.41 -0.75 4.49 4.30 3d2dA1 SER 48 HB2 0.04 -0.00 0.06 -0.04 3.95 4.00 3d2dA1 SER 48 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.79 3d2dA1 ASP 49 H 0.06 0.16 0.14 -0.55 8.40 8.22 3d2dA1 ASP 49 HA -0.07 0.16 0.44 -0.75 4.63 4.40 3d2dA1 ASP 49 HB2 0.18 -0.03 0.12 -0.04 2.71 2.93 3d2dA1 ASP 49 HB3 0.44 0.05 -0.00 -0.04 2.70 3.15 3d2dA1 PHE 50 H 0.24 0.07 -0.11 -0.55 8.34 7.99 3d2dA1 PHE 50 HA 0.14 0.07 0.29 -0.75 4.62 4.37 3d2dA1 PHE 50 HB2 0.01 0.11 -0.03 -0.04 3.15 3.20 3d2dA1 PHE 50 HB3 -0.04 -0.12 0.03 -0.04 3.06 2.89 3d2dA1 PHE 50 HD2 -0.04 0.01 -0.32 -0.04 7.28 6.89 3d2dA1 PHE 50 HE2 0.06 0.02 -0.30 -0.04 7.38 7.12 3d2dA1 PHE 50 HZ 0.25 0.24 -0.13 -0.04 7.32 7.64 3d2dA1 ASN 51 H 0.23 0.04 -0.29 -0.55 8.53 7.97 3d2dA1 ASN 51 HA -0.00 0.09 0.33 -0.75 4.76 4.43 3d2dA1 ASN 51 HB2 0.15 0.06 0.05 -0.04 2.88 3.10 3d2dA1 ASN 51 HB3 0.05 0.08 -0.06 -0.04 2.79 2.81 3d2dA1 ASN 51 HD21 -0.12 0.00 0.03 -0.04 7.03 6.91 3d2dA1 ASN 51 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 3d2dA1 ARG 52 H -0.03 0.24 -0.57 -0.55 8.46 7.55 3d2dA1 ARG 52 HA -0.09 0.07 0.40 -0.75 4.34 3.96 3d2dA1 ARG 52 HB2 -0.16 0.07 0.00 -0.04 1.90 1.77 3d2dA1 ARG 52 HB3 -0.31 0.01 0.15 -0.04 1.80 1.60 3d2dA1 ARG 52 HG2 -0.50 -0.01 -0.29 -0.04 1.67 0.84 3d2dA1 ARG 52 HG3 -0.24 -0.00 -0.03 -0.04 1.67 1.35 3d2dA1 ARG 52 HD2 -0.32 -0.02 -0.07 -0.04 3.22 2.77 3d2dA1 ARG 52 HD3 -0.21 0.01 -0.07 -0.04 3.22 2.91 3d2dA1 PHE 53 H -0.05 0.77 0.04 -0.55 8.34 8.54 3d2dA1 PHE 53 HA -0.08 0.03 0.43 -0.75 4.62 4.25 3d2dA1 PHE 53 HB2 -0.12 0.08 0.06 -0.04 3.15 3.13 3d2dA1 PHE 53 HB3 -0.07 -0.04 -0.05 -0.04 3.06 2.86 3d2dA1 PHE 53 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.08 3d2dA1 PHE 53 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.21 3d2dA1 PHE 53 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 3d2dA1 LEU 54 H -0.14 0.47 -0.33 -0.55 8.37 7.83 3d2dA1 LEU 54 HA -0.17 0.02 0.44 -0.75 4.35 3.89 3d2dA1 LEU 54 HB2 -0.59 -0.03 0.02 -0.04 1.64 1.01 3d2dA1 LEU 54 HB3 -0.23 0.09 0.14 -0.04 1.64 1.60 3d2dA1 LEU 54 HG -0.44 0.00 -0.31 -0.04 1.64 0.86 3d2dA1 LEU 54 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 3d2dA1 LEU 54 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 3d2dA1 HIS 55 H 0.03 0.57 -0.10 -0.55 8.41 8.36 3d2dA1 HIS 55 HA -0.12 0.05 0.49 -0.75 4.63 4.29 3d2dA1 HIS 55 HB2 -0.08 0.11 0.12 -0.04 3.26 3.37 3d2dA1 HIS 55 HB3 -0.06 -0.06 0.15 -0.04 3.20 3.18 3d2dA1 HIS 55 HD2 -0.04 0.20 0.14 -0.04 6.97 7.22 3d2dA1 HIS 55 HE1 0.05 0.23 0.06 -0.04 7.75 8.05 3d2dA1 LEU 56 H -0.04 0.15 -0.97 -0.55 8.37 6.96 3d2dA1 LEU 56 HA -0.05 0.05 0.44 -0.75 4.35 4.04 3d2dA1 LEU 56 HB2 -0.09 0.24 0.19 -0.04 1.64 1.94 3d2dA1 LEU 56 HB3 0.08 0.07 0.01 -0.04 1.64 1.76 3d2dA1 LEU 56 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 3d2dA1 LEU 56 HD13 -0.43 -0.01 0.04 -0.04 0.93 0.49 3d2dA1 LEU 56 HD23 -0.27 -0.03 -0.08 -0.04 0.89 0.47 3d2dA1 SER 57 H -0.07 0.27 -0.29 -0.55 8.46 7.83 3d2dA1 SER 57 HA 0.03 0.26 0.79 -0.75 4.49 4.81 3d2dA1 SER 57 HB2 -0.02 -0.00 -0.09 -0.04 3.95 3.80 3d2dA1 SER 57 HB3 0.01 -0.01 -0.14 -0.04 3.93 3.74 3d2dA1 ILE 58 H -0.18 0.20 -0.39 -0.55 8.25 7.33 3d2dA1 ILE 58 HA -0.66 0.07 0.75 -0.75 4.18 3.58 3d2dA1 ILE 58 HB -0.13 0.06 0.10 -0.04 1.89 1.88 3d2dA1 ILE 58 HG12 -1.20 -0.03 -0.03 -0.04 1.49 0.19 3d2dA1 ILE 58 HG13 -0.44 0.19 0.14 -0.04 1.21 1.06 3d2dA1 ILE 58 HG23 -0.04 -0.04 -0.28 -0.04 0.93 0.52 3d2dA1 ILE 58 HD13 -0.42 0.01 -0.11 -0.04 0.88 0.31 3d2dA1 GLN 59 H -0.12 0.58 0.08 -0.55 8.47 8.47 3d2dA1 GLN 59 HA -0.08 0.08 0.26 -0.75 4.36 3.87 3d2dA1 GLN 59 HB2 -0.36 -0.02 -0.03 -0.04 2.15 1.70 3d2dA1 GLN 59 HB3 -0.62 -0.11 0.03 -0.04 2.02 1.28 3d2dA1 GLN 59 HG2 -0.26 0.30 -0.17 -0.04 2.40 2.23 3d2dA1 GLN 59 HG3 -1.10 -0.22 -0.42 -0.04 2.39 0.60 3d2dA1 GLN 59 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 3d2dA1 GLN 59 HE22 -0.01 0.44 0.13 -0.04 7.69 8.21 3d2dA1 ASN 60 H 0.10 0.10 -0.48 -0.55 8.53 7.71 3d2dA1 ASN 60 HA 0.09 0.29 0.88 -0.75 4.76 5.26 3d2dA1 ASN 60 HB2 0.01 0.07 -0.11 -0.04 2.88 2.81 3d2dA1 ASN 60 HB3 0.31 -0.03 0.11 -0.04 2.79 3.15 3d2dA1 ASN 60 HD21 -0.79 0.52 0.27 -0.04 7.03 7.00 3d2dA1 ASN 60 HD22 -0.24 0.07 0.10 -0.04 7.74 7.62 3d2dA1 PRO 61 HA 0.04 0.12 0.29 -0.51 4.44 4.39 3d2dA1 PRO 61 HB2 -0.12 -0.09 -0.11 -0.04 2.28 1.93 3d2dA1 PRO 61 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 3d2dA1 PRO 61 HG2 -0.04 -0.00 -0.69 -0.04 2.03 1.25 3d2dA1 PRO 61 HG3 0.01 0.11 -0.18 -0.04 2.03 1.93 3d2dA1 PRO 61 HD2 0.01 0.20 -0.15 -0.04 3.68 3.71 3d2dA1 PRO 61 HD3 0.07 0.30 -0.34 -0.04 3.65 3.63 3d2dA1 LEU 62 H -0.19 0.05 -0.70 -0.55 8.37 6.98 3d2dA1 LEU 62 HA -0.12 0.02 0.40 -0.75 4.35 3.89 3d2dA1 LEU 62 HB2 -0.40 -0.15 0.12 -0.04 1.64 1.17 3d2dA1 LEU 62 HB3 -0.60 0.12 0.03 -0.04 1.64 1.15 3d2dA1 LEU 62 HG -0.87 0.02 -0.06 -0.04 1.64 0.69 3d2dA1 LEU 62 HD13 0.18 -0.02 0.04 -0.04 0.93 1.09 3d2dA1 LEU 62 HD23 -0.22 0.03 -0.01 -0.04 0.89 0.64 3d2dA1 PHE 63 H 0.13 0.54 -0.35 -0.55 8.34 8.11 3d2dA1 PHE 63 HA 0.09 0.14 0.87 -0.75 4.62 4.96 3d2dA1 PHE 63 HB2 0.27 0.05 0.01 -0.04 3.15 3.44 3d2dA1 PHE 63 HB3 0.19 0.03 0.13 -0.04 3.06 3.37 3d2dA1 PHE 63 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 3d2dA1 PHE 63 HE2 -0.08 0.10 -0.08 -0.04 7.38 7.28 3d2dA1 PHE 63 HZ -0.05 -0.02 0.03 -0.04 7.32 7.24 3d2dA1 GLN 64 H 0.12 0.47 -0.14 -0.55 8.47 8.37 3d2dA1 GLN 64 HA 0.22 0.18 0.60 -0.75 4.36 4.61 3d2dA1 GLN 64 HB2 0.23 0.01 0.13 -0.04 2.15 2.47 3d2dA1 GLN 64 HB3 0.13 -0.06 0.10 -0.04 2.02 2.15 3d2dA1 GLN 64 HG2 0.08 0.31 0.09 -0.04 2.40 2.84 3d2dA1 GLN 64 HG3 0.09 -0.07 -0.24 -0.04 2.39 2.12 3d2dA1 GLN 64 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 3d2dA1 GLN 64 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 3d2dA1 ASN 65 H 0.13 0.05 -0.42 -0.55 8.53 7.75 3d2dA1 ASN 65 HA 0.11 0.01 0.33 -0.75 4.76 4.45 3d2dA1 ASN 65 HB2 0.11 -0.01 0.01 -0.04 2.88 2.95 3d2dA1 ASN 65 HB3 0.09 -0.07 0.07 -0.04 2.79 2.84 3d2dA1 ASN 65 HD21 0.03 0.06 0.07 -0.04 7.03 7.15 3d2dA1 ASN 65 HD22 0.05 -0.05 0.03 -0.04 7.74 7.72 3d2dA1 SER 66 H 0.10 0.09 0.17 -0.55 8.46 8.26 3d2dA1 SER 66 HA 0.16 0.24 0.47 -0.75 4.49 4.60 3d2dA1 SER 66 HB2 0.09 0.01 0.13 -0.04 3.95 4.14 3d2dA1 SER 66 HB3 0.08 -0.06 0.09 -0.04 3.93 3.99 3d2dA1 LEU 67 H 0.11 -0.09 -0.51 -0.55 8.37 7.33 3d2dA1 LEU 67 HA 0.10 0.22 0.79 -0.75 4.35 4.70 3d2dA1 LEU 67 HB2 0.08 -0.06 -0.02 -0.04 1.64 1.60 3d2dA1 LEU 67 HB3 0.07 0.02 0.04 -0.04 1.64 1.73 3d2dA1 LEU 67 HG 0.07 0.07 -0.05 -0.04 1.64 1.68 3d2dA1 LEU 67 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.76 3d2dA1 LEU 67 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3d2dA1 ILE 68 H 0.14 0.15 -0.28 -0.55 8.25 7.72 3d2dA1 ILE 68 HA 0.13 -0.01 0.38 -0.75 4.18 3.92 3d2dA1 ILE 68 HB 0.20 0.22 -0.04 -0.04 1.89 2.22 3d2dA1 ILE 68 HG12 0.16 -0.09 -0.04 -0.04 1.49 1.47 3d2dA1 ILE 68 HG13 0.22 0.09 -0.06 -0.04 1.21 1.42 3d2dA1 ILE 68 HG23 0.22 -0.05 0.13 -0.04 0.93 1.19 3d2dA1 ILE 68 HD13 0.14 -0.02 -0.02 -0.04 0.88 0.94 3d2dA1 SER 69 H 0.13 0.00 0.14 -0.55 8.46 8.19 3d2dA1 SER 69 HA 0.17 0.10 0.51 -0.75 4.49 4.51 3d2dA1 SER 69 HB2 0.10 -0.15 0.14 -0.04 3.95 4.00 3d2dA1 SER 69 HB3 0.23 0.24 0.05 -0.04 3.93 4.41 3d2dA1 LYS 70 H 0.21 0.20 0.15 -0.55 8.42 8.43 3d2dA1 LYS 70 HA 0.33 0.24 0.83 -0.75 4.32 4.96 3d2dA1 LYS 70 HB2 0.29 -0.06 0.02 -0.04 1.87 2.08 3d2dA1 LYS 70 HB3 0.58 -0.02 -0.03 -0.04 1.79 2.28 3d2dA1 LYS 70 HG2 0.27 0.02 -0.11 -0.04 1.46 1.60 3d2dA1 LYS 70 HG3 0.26 0.10 -0.66 -0.04 1.46 1.12 3d2dA1 LYS 70 HD2 0.37 0.00 -0.09 -0.04 1.69 1.93 3d2dA1 LYS 70 HD3 0.55 -0.08 -0.06 -0.04 1.68 2.04 3d2dA1 LYS 70 HE2 0.24 0.10 -0.13 -0.04 2.99 3.15 3d2dA1 LYS 70 HE3 0.26 -0.06 -0.02 -0.04 2.99 3.13 3d2dA1 PRO 71 HA -1.11 0.13 0.35 -0.51 4.44 3.30 3d2dA1 PRO 71 HB2 0.02 -0.06 -0.14 -0.04 2.28 2.06 3d2dA1 PRO 71 HB3 -0.61 -0.01 0.03 -0.04 2.02 1.39 3d2dA1 PRO 71 HG2 -0.02 -0.00 -0.02 -0.04 2.03 1.95 3d2dA1 PRO 71 HG3 -0.05 0.09 -0.06 -0.04 2.03 1.96 3d2dA1 PRO 71 HD2 0.32 0.03 0.08 -0.04 3.68 4.06 3d2dA1 PRO 71 HD3 0.25 0.29 0.19 -0.04 3.65 4.35 3d2dA1 SER 72 H -0.27 0.62 0.40 -0.55 8.46 8.66 3d2dA1 SER 72 HA -0.09 0.09 0.69 -0.75 4.49 4.41 3d2dA1 SER 72 HB2 -0.20 -0.03 0.05 -0.04 3.95 3.73 3d2dA1 SER 72 HB3 -0.00 -0.18 0.06 -0.04 3.93 3.78 3d2dA1 ALA 73 H -0.12 0.25 0.16 -0.55 8.40 8.14 3d2dA1 ALA 73 HA 0.14 0.09 0.63 -0.75 4.34 4.45 3d2dA1 ALA 73 HB3 -0.13 0.02 -0.05 -0.04 1.41 1.20 3d2dA1 ILE 74 H 0.18 0.79 0.31 -0.55 8.25 8.98 3d2dA1 ILE 74 HA 0.00 0.34 1.07 -0.75 4.18 4.83 3d2dA1 ILE 74 HB -0.01 -0.13 0.11 -0.04 1.89 1.83 3d2dA1 ILE 74 HG12 -0.06 0.08 -0.09 -0.04 1.49 1.38 3d2dA1 ILE 74 HG13 0.07 -0.10 -0.37 -0.04 1.21 0.77 3d2dA1 ILE 74 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 3d2dA1 ILE 74 HD13 -0.50 0.02 -0.12 -0.04 0.88 0.24 3d2dA1 ILE 75 H -0.02 0.74 0.38 -0.55 8.25 8.80 3d2dA1 ILE 75 HA 0.03 0.15 1.07 -0.75 4.18 4.68 3d2dA1 ILE 75 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 3d2dA1 ILE 75 HG12 -0.10 0.03 -0.20 -0.04 1.49 1.18 3d2dA1 ILE 75 HG13 -0.08 -0.10 -0.36 -0.04 1.21 0.64 3d2dA1 ILE 75 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 3d2dA1 ILE 75 HD13 -0.17 -0.00 -0.14 -0.04 0.88 0.52 3d2dA1 LEU 76 H -0.03 0.89 0.27 -0.55 8.37 8.96 3d2dA1 LEU 76 HA -0.02 0.47 1.09 -0.75 4.35 5.13 3d2dA1 LEU 76 HB2 -0.14 -0.02 0.12 -0.04 1.64 1.56 3d2dA1 LEU 76 HB3 -0.07 -0.07 0.09 -0.04 1.64 1.55 3d2dA1 LEU 76 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 3d2dA1 LEU 76 HD13 -0.24 -0.04 -0.44 -0.04 0.93 0.16 3d2dA1 LEU 76 HD23 -0.30 -0.02 -0.08 -0.04 0.89 0.45 3d2dA1 PRO 77 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 3d2dA1 PRO 77 HB2 0.02 -0.06 -0.14 -0.04 2.28 2.06 3d2dA1 PRO 77 HB3 0.01 0.10 -0.23 -0.04 2.02 1.85 3d2dA1 PRO 77 HG2 0.03 -0.00 -0.02 -0.04 2.03 2.00 3d2dA1 PRO 77 HG3 0.03 0.04 -0.06 -0.04 2.03 2.00 3d2dA1 PRO 77 HD2 0.01 0.49 0.15 -0.04 3.68 4.28 3d2dA1 PRO 77 HD3 0.00 0.06 -0.24 -0.04 3.65 3.43 3d2dA1 GLY 78 H -0.00 0.04 0.18 -0.55 8.43 8.10 3d2dA1 GLY 78 HA2 0.03 0.24 0.72 -0.51 4.01 4.49 3d2dA1 GLY 78 HA3 0.01 0.05 0.30 -0.51 4.01 3.87 3d2dA1 SER 79 H -0.00 0.12 0.12 -0.55 8.46 8.15 3d2dA1 SER 79 HA 0.00 0.24 0.59 -0.75 4.49 4.56 3d2dA1 SER 79 HB2 -0.10 -0.02 0.17 -0.04 3.95 3.97 3d2dA1 SER 79 HB3 -0.04 0.22 -0.11 -0.04 3.93 3.97 3d2dA1 LYS 80 H -0.41 0.24 0.15 -0.55 8.42 7.85 3d2dA1 LYS 80 HA -0.38 0.14 0.45 -0.75 4.32 3.78 3d2dA1 LYS 80 HB2 -0.79 0.06 0.05 -0.04 1.87 1.15 3d2dA1 LYS 80 HB3 -2.16 0.05 0.10 -0.04 1.79 -0.27 3d2dA1 LYS 80 HG2 -0.43 -0.04 0.09 -0.04 1.46 1.04 3d2dA1 LYS 80 HG3 -0.31 0.05 -0.18 -0.04 1.46 0.98 3d2dA1 LYS 80 HD2 -0.31 0.02 -0.07 -0.04 1.69 1.28 3d2dA1 LYS 80 HD3 -0.50 0.01 -0.03 -0.04 1.68 1.12 3d2dA1 LYS 80 HE2 -0.18 0.01 -0.03 -0.04 2.99 2.75 3d2dA1 LYS 80 HE3 -0.17 0.03 -0.04 -0.04 2.99 2.76 3d2dA1 GLU 81 H -0.19 0.10 -0.09 -0.55 8.60 7.88 3d2dA1 GLU 81 HA -0.09 0.17 0.58 -0.75 4.29 4.19 3d2dA1 GLU 81 HB2 -0.06 0.11 0.02 -0.04 2.09 2.11 3d2dA1 GLU 81 HB3 -0.09 0.05 0.08 -0.04 1.99 1.99 3d2dA1 GLU 81 HG2 -0.09 -0.10 0.00 -0.04 2.34 2.12 3d2dA1 GLU 81 HG3 -0.07 0.12 -0.01 -0.04 2.34 2.34 3d2dA1 GLU 82 H -0.07 -0.00 -0.29 -0.55 8.60 7.68 3d2dA1 GLU 82 HA -0.02 0.22 0.51 -0.75 4.29 4.24 3d2dA1 GLU 82 HB2 -0.03 -0.18 0.18 -0.04 2.09 2.02 3d2dA1 GLU 82 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 3d2dA1 GLU 82 HG2 -0.02 0.21 -0.08 -0.04 2.34 2.40 3d2dA1 GLU 82 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.21 3d2dA1 LEU 83 H -0.05 0.39 -0.21 -0.55 8.37 7.96 3d2dA1 LEU 83 HA 0.01 0.06 0.46 -0.75 4.35 4.14 3d2dA1 LEU 83 HB2 0.03 -0.00 0.06 -0.04 1.64 1.68 3d2dA1 LEU 83 HB3 -0.03 0.11 0.18 -0.04 1.64 1.87 3d2dA1 LEU 83 HG 0.04 0.03 -0.22 -0.04 1.64 1.44 3d2dA1 LEU 83 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 3d2dA1 LEU 83 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.80 3d2dA1 SER 84 H -0.04 0.55 -0.04 -0.55 8.46 8.38 3d2dA1 SER 84 HA 0.02 0.02 0.43 -0.75 4.49 4.21 3d2dA1 SER 84 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.01 3d2dA1 SER 84 HB3 -0.04 -0.04 0.24 -0.04 3.93 4.04 3d2dA1 ASN 85 H -0.01 0.58 -0.17 -0.55 8.53 8.38 3d2dA1 ASN 85 HA 0.02 0.04 0.39 -0.75 4.76 4.46 3d2dA1 ASN 85 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 3d2dA1 ASN 85 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 3d2dA1 ASN 85 HD21 -0.02 -0.10 -0.01 -0.04 7.03 6.86 3d2dA1 ASN 85 HD22 -0.01 0.08 0.02 -0.04 7.74 7.78 3d2dA1 THR 86 H 0.00 0.48 -0.35 -0.55 8.28 7.86 3d2dA1 THR 86 HA -0.03 -0.01 0.41 -0.75 4.39 4.01 3d2dA1 THR 86 HB 0.01 0.12 0.16 -0.04 4.32 4.58 3d2dA1 THR 86 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 3d2dA1 ILE 87 H 0.04 0.55 -0.13 -0.55 8.25 8.16 3d2dA1 ILE 87 HA 0.04 -0.01 0.36 -0.75 4.18 3.82 3d2dA1 ILE 87 HB 0.08 0.12 0.07 -0.04 1.89 2.12 3d2dA1 ILE 87 HG12 0.19 -0.06 -0.04 -0.04 1.49 1.54 3d2dA1 ILE 87 HG13 0.10 0.10 0.04 -0.04 1.21 1.41 3d2dA1 ILE 87 HG23 0.09 0.03 -0.14 -0.04 0.93 0.87 3d2dA1 ILE 87 HD13 0.25 -0.03 -0.06 -0.04 0.88 1.00 3d2dA1 ARG 88 H 0.03 0.39 -0.34 -0.55 8.46 7.98 3d2dA1 ARG 88 HA 0.03 0.08 0.34 -0.75 4.34 4.03 3d2dA1 ARG 88 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 3d2dA1 ARG 88 HB3 0.03 -0.06 -0.05 -0.04 1.80 1.68 3d2dA1 ARG 88 HG2 0.03 0.04 -0.18 -0.04 1.67 1.51 3d2dA1 ARG 88 HG3 0.03 0.24 -0.11 -0.04 1.67 1.78 3d2dA1 ARG 88 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 3d2dA1 ARG 88 HD3 0.03 -0.09 -0.14 -0.04 3.22 2.98 3d2dA1 CYS 89 H 0.02 0.67 -0.13 -0.55 8.50 8.50 3d2dA1 CYS 89 HA 0.03 0.01 0.36 -0.75 4.58 4.23 3d2dA1 CYS 89 HB2 -0.03 0.10 0.10 -0.04 2.97 3.10 3d2dA1 CYS 89 HB3 -0.02 -0.10 -0.04 -0.04 2.97 2.77 3d2dA1 ILE 90 H 0.01 0.59 -0.15 -0.55 8.25 8.15 3d2dA1 ILE 90 HA 0.15 -0.09 0.35 -0.75 4.18 3.83 3d2dA1 ILE 90 HB 0.03 0.15 0.03 -0.04 1.89 2.05 3d2dA1 ILE 90 HG12 -0.21 -0.12 -0.06 -0.04 1.49 1.06 3d2dA1 ILE 90 HG13 -0.08 0.15 0.01 -0.04 1.21 1.25 3d2dA1 ILE 90 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.82 3d2dA1 ILE 90 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.62 3d2dA1 ARG 91 H 0.06 0.34 -0.55 -0.55 8.46 7.75 3d2dA1 ARG 91 HA 0.04 0.11 0.41 -0.75 4.34 4.15 3d2dA1 ARG 91 HB2 0.02 0.14 0.15 -0.04 1.90 2.18 3d2dA1 ARG 91 HB3 0.00 -0.10 0.05 -0.04 1.80 1.71 3d2dA1 ARG 91 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 3d2dA1 ARG 91 HG3 -0.02 0.17 0.07 -0.04 1.67 1.85 3d2dA1 ARG 91 HD2 -0.04 0.05 0.07 -0.04 3.22 3.26 3d2dA1 ARG 91 HD3 -0.12 -0.08 0.01 -0.04 3.22 2.98 3d2dA1 LYS 92 H 0.11 0.33 -0.44 -0.55 8.42 7.86 3d2dA1 LYS 92 HA 0.02 0.04 0.53 -0.75 4.32 4.16 3d2dA1 LYS 92 HB2 0.11 0.21 0.10 -0.04 1.87 2.25 3d2dA1 LYS 92 HB3 0.05 -0.15 0.04 -0.04 1.79 1.69 3d2dA1 LYS 92 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3d2dA1 LYS 92 HG3 0.03 0.19 0.04 -0.04 1.46 1.68 3d2dA1 LYS 92 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3d2dA1 LYS 92 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 3d2dA1 LYS 92 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 3d2dA1 LYS 92 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3d2dA1 GLY 93 H 0.23 0.32 -0.43 -0.55 8.43 8.01 3d2dA1 GLY 93 HA2 -0.29 0.11 0.80 -0.51 4.01 4.12 3d2dA1 GLY 93 HA3 -0.69 -0.14 0.32 -0.51 4.01 2.99 3d2dA1 SER 94 H -0.91 0.02 0.13 -0.55 8.46 7.16 3d2dA1 SER 94 HA -0.16 0.28 0.76 -0.75 4.49 4.62 3d2dA1 SER 94 HB2 -0.17 0.02 0.12 -0.04 3.95 3.88 3d2dA1 SER 94 HB3 -0.24 -0.03 0.02 -0.04 3.93 3.64 3d2dA1 TRP 95 H -0.30 -0.07 -0.12 -0.55 7.97 6.93 3d2dA1 TRP 95 HA 0.02 0.14 0.24 -0.75 4.62 4.27 3d2dA1 TRP 95 HB2 -0.01 0.02 -0.08 -0.04 3.23 3.12 3d2dA1 TRP 95 HB3 0.02 -0.03 -0.09 -0.04 3.23 3.09 3d2dA1 TRP 95 HD1 -0.02 0.05 -0.25 -0.04 7.22 6.96 3d2dA1 TRP 95 HE1 -0.03 0.30 -0.23 -0.04 10.20 10.20 3d2dA1 TRP 95 HE3 -0.02 0.29 0.04 -0.04 7.59 7.86 3d2dA1 TRP 95 HZ2 -0.02 0.02 0.16 -0.04 7.44 7.55 3d2dA1 TRP 95 HZ3 -0.03 0.09 -0.02 -0.04 7.13 7.14 3d2dA1 TRP 95 HH2 -0.03 -0.18 -0.01 -0.04 7.19 6.93 3d2dA1 THR 96 H 0.28 0.58 0.38 -0.55 8.28 8.97 3d2dA1 THR 96 HA 0.07 0.19 0.80 -0.75 4.39 4.69 3d2dA1 THR 96 HB 0.22 -0.02 -0.06 -0.04 4.32 4.42 3d2dA1 THR 96 HG23 0.04 0.00 -0.12 -0.04 1.22 1.11 3d2dA1 ILE 97 H 0.00 0.28 0.19 -0.55 8.25 8.17 3d2dA1 ILE 97 HA 0.12 0.09 0.78 -0.75 4.18 4.41 3d2dA1 ILE 97 HB -0.10 0.03 0.08 -0.04 1.89 1.86 3d2dA1 ILE 97 HG12 0.01 -0.03 -0.15 -0.04 1.49 1.28 3d2dA1 ILE 97 HG13 -0.08 0.12 -0.07 -0.04 1.21 1.15 3d2dA1 ILE 97 HG23 0.16 -0.04 -0.18 -0.04 0.93 0.83 3d2dA1 ILE 97 HD13 -0.33 -0.01 -0.10 -0.04 0.88 0.40 3d2dA1 ARG 98 H 0.19 0.51 0.29 -0.55 8.46 8.90 3d2dA1 ARG 98 HA 0.09 0.17 0.89 -0.75 4.34 4.73 3d2dA1 ARG 98 HB2 0.50 0.02 -0.05 -0.04 1.90 2.32 3d2dA1 ARG 98 HB3 0.15 0.15 -0.19 -0.04 1.80 1.88 3d2dA1 ARG 98 HG2 -0.06 0.00 -0.44 -0.04 1.67 1.14 3d2dA1 ARG 98 HG3 -0.62 -0.07 -0.38 -0.04 1.67 0.56 3d2dA1 ARG 98 HD2 -0.16 -0.16 -0.18 -0.04 3.22 2.68 3d2dA1 ARG 98 HD3 -0.04 0.00 0.21 -0.04 3.22 3.36 3d2dA1 LEU 99 H 0.08 0.17 0.15 -0.55 8.37 8.23 3d2dA1 LEU 99 HA 0.09 0.27 0.93 -0.75 4.35 4.89 3d2dA1 LEU 99 HB2 0.05 -0.09 0.07 -0.04 1.64 1.63 3d2dA1 LEU 99 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 3d2dA1 LEU 99 HG 0.17 0.03 -0.10 -0.04 1.64 1.71 3d2dA1 LEU 99 HD13 -0.04 -0.05 -0.10 -0.04 0.93 0.70 3d2dA1 LEU 99 HD23 0.16 0.02 -0.13 -0.04 0.89 0.90 3d2dA1 ARG 100 H 0.07 0.63 0.33 -0.55 8.46 8.93 3d2dA1 ARG 100 HA 0.06 -0.04 0.82 -0.75 4.34 4.43 3d2dA1 ARG 100 HB2 0.12 0.31 -0.25 -0.04 1.90 2.04 3d2dA1 ARG 100 HB3 0.08 -0.03 0.01 -0.04 1.80 1.82 3d2dA1 ARG 100 HG2 0.07 0.00 -0.36 -0.04 1.67 1.35 3d2dA1 ARG 100 HG3 0.12 -0.23 0.02 -0.04 1.67 1.53 3d2dA1 ARG 100 HD2 0.06 0.08 -0.15 -0.04 3.22 3.18 3d2dA1 ARG 100 HD3 0.21 0.10 -0.25 -0.04 3.22 3.24 3d2dA1 SER 101 H 0.06 -0.06 0.13 -0.55 8.46 8.04 3d2dA1 SER 101 HA 0.05 0.23 0.90 -0.75 4.49 4.91 3d2dA1 SER 101 HB2 0.08 0.13 0.09 -0.04 3.95 4.20 3d2dA1 SER 101 HB3 0.07 -0.31 0.28 -0.04 3.93 3.93 3d2dA1 GLY 102 H 0.06 -0.13 0.30 -0.55 8.43 8.11 3d2dA1 GLY 102 HA2 0.04 0.38 0.85 -0.51 4.01 4.78 3d2dA1 GLY 102 HA3 0.11 -0.12 0.50 -0.51 4.01 3.99 3d2dA1 GLY 103 H 0.08 -0.21 0.13 -0.55 8.43 7.88 3d2dA1 GLY 103 HA2 0.14 -0.09 0.35 -0.51 4.01 3.90 3d2dA1 GLY 103 HA3 0.03 0.60 0.57 -0.51 4.01 4.70 3d2dA1 HIS 104 H 0.14 -0.10 -0.06 -0.55 8.41 7.84 3d2dA1 HIS 104 HA 0.09 0.26 0.60 -0.75 4.63 4.82 3d2dA1 HIS 104 HB2 -0.08 -0.17 0.05 -0.04 3.26 3.02 3d2dA1 HIS 104 HB3 -0.09 0.06 0.11 -0.04 3.20 3.24 3d2dA1 HIS 104 HD2 -0.05 0.01 -0.23 -0.04 6.97 6.65 3d2dA1 HIS 104 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 3d2dA1 SER 105 H 0.03 -0.02 -0.37 -0.55 8.46 7.56 3d2dA1 SER 105 HA -0.16 0.13 0.45 -0.75 4.49 4.16 3d2dA1 SER 105 HB2 -0.13 0.08 0.07 -0.04 3.95 3.92 3d2dA1 SER 105 HB3 -0.20 -0.03 0.13 -0.04 3.93 3.78 3d2dA1 TYR 106 H -0.18 0.24 0.25 -0.55 8.29 8.05 3d2dA1 TYR 106 HA 0.04 0.12 0.38 -0.75 4.56 4.34 3d2dA1 TYR 106 HB2 0.03 0.09 0.11 -0.04 3.06 3.24 3d2dA1 TYR 106 HB3 0.09 -0.01 0.15 -0.04 2.98 3.17 3d2dA1 TYR 106 HD2 0.22 0.02 0.02 -0.04 7.15 7.38 3d2dA1 TYR 106 HE2 -0.50 -0.04 0.00 -0.04 6.85 6.27 3d2dA1 GLU 107 H -0.07 -0.11 -0.45 -0.55 8.60 7.42 3d2dA1 GLU 107 HA 0.12 0.28 0.85 -0.75 4.29 4.78 3d2dA1 GLU 107 HB2 -0.13 -0.08 -0.04 -0.04 2.09 1.80 3d2dA1 GLU 107 HB3 -0.08 0.03 0.09 -0.04 1.99 1.99 3d2dA1 GLU 107 HG2 0.08 0.12 -0.22 -0.04 2.34 2.29 3d2dA1 GLU 107 HG3 0.01 -0.06 -0.15 -0.04 2.34 2.09 3d2dA1 GLY 108 H -0.37 0.49 -0.31 -0.55 8.43 7.69 3d2dA1 GLY 108 HA2 -0.80 -0.00 0.30 -0.51 4.01 3.00 3d2dA1 GLY 108 HA3 -1.45 0.16 0.31 -0.51 4.01 2.52 3d2dA1 LEU 109 H -0.40 -0.03 -0.25 -0.55 8.37 7.14 3d2dA1 LEU 109 HA -0.37 0.24 0.44 -0.75 4.35 3.91 3d2dA1 LEU 109 HB2 -0.32 -0.07 -0.01 -0.04 1.64 1.21 3d2dA1 LEU 109 HB3 -0.30 0.10 0.16 -0.04 1.64 1.55 3d2dA1 LEU 109 HG -0.23 -0.19 -0.16 -0.04 1.64 1.02 3d2dA1 LEU 109 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 3d2dA1 LEU 109 HD23 -0.18 0.05 -0.10 -0.04 0.89 0.62 3d2dA1 SER 110 H -0.50 -0.03 -0.68 -0.55 8.46 6.71 3d2dA1 SER 110 HA -0.09 0.30 0.89 -0.75 4.49 4.83 3d2dA1 SER 110 HB2 0.05 0.22 0.27 -0.04 3.95 4.45 3d2dA1 SER 110 HB3 -0.05 -0.15 0.02 -0.04 3.93 3.71 3d2dA1 TYR 111 H -0.60 0.19 -0.09 -0.55 8.29 7.24 3d2dA1 TYR 111 HA 0.16 0.15 0.55 -0.75 4.56 4.66 3d2dA1 TYR 111 HB2 0.05 0.07 0.14 -0.04 3.06 3.28 3d2dA1 TYR 111 HB3 0.02 0.01 -0.16 -0.04 2.98 2.82 3d2dA1 TYR 111 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.93 3d2dA1 TYR 111 HE2 -0.05 0.03 0.02 -0.04 6.85 6.81 3d2dA1 THR 112 H -0.44 0.11 0.04 -0.55 8.28 7.44 3d2dA1 THR 112 HA -0.20 0.23 0.55 -0.75 4.39 4.21 3d2dA1 THR 112 HB -0.13 -0.12 0.11 -0.04 4.32 4.14 3d2dA1 THR 112 HG23 -0.25 0.02 -0.09 -0.04 1.22 0.87 3d2dA1 SER 113 H -0.23 0.26 0.04 -0.55 8.46 7.98 3d2dA1 SER 113 HA -0.17 -0.04 0.26 -0.75 4.49 3.79 3d2dA1 SER 113 HB2 -0.14 -0.09 0.10 -0.04 3.95 3.79 3d2dA1 SER 113 HB3 -0.55 0.25 -0.05 -0.04 3.93 3.54 3d2dA1 ASP 114 H -0.01 0.10 0.11 -0.55 8.40 8.05 3d2dA1 ASP 114 HA 0.03 0.06 0.41 -0.75 4.63 4.37 3d2dA1 ASP 114 HB2 0.04 -0.05 0.12 -0.04 2.71 2.77 3d2dA1 ASP 114 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 3d2dA1 THR 115 H 0.06 -0.02 -0.16 -0.55 8.28 7.60 3d2dA1 THR 115 HA 0.08 0.14 0.59 -0.75 4.39 4.45 3d2dA1 THR 115 HB 0.07 0.11 0.06 -0.04 4.32 4.53 3d2dA1 THR 115 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 3d2dA1 PRO 116 HA 0.21 0.06 0.48 -0.51 4.44 4.68 3d2dA1 PRO 116 HB2 0.14 -0.08 0.06 -0.04 2.28 2.36 3d2dA1 PRO 116 HB3 0.15 0.17 0.13 -0.04 2.02 2.43 3d2dA1 PRO 116 HG2 0.02 0.01 0.11 -0.04 2.03 2.12 3d2dA1 PRO 116 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 3d2dA1 PRO 116 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 3d2dA1 PRO 116 HD3 0.06 0.14 0.22 -0.04 3.65 4.04 3d2dA1 PHE 117 H 0.15 0.18 0.22 -0.55 8.34 8.34 3d2dA1 PHE 117 HA 0.20 0.07 0.98 -0.75 4.62 5.12 3d2dA1 PHE 117 HB2 0.08 0.20 -0.12 -0.04 3.15 3.26 3d2dA1 PHE 117 HB3 0.08 0.06 -0.34 -0.04 3.06 2.83 3d2dA1 PHE 117 HD2 0.06 0.15 -0.30 -0.04 7.28 7.15 3d2dA1 PHE 117 HE2 0.07 -0.01 -0.42 -0.04 7.38 6.98 3d2dA1 PHE 117 HZ 0.10 0.27 -0.44 -0.04 7.32 7.21 3d2dA1 ILE 118 H 0.18 0.76 0.28 -0.55 8.25 8.92 3d2dA1 ILE 118 HA -0.26 0.02 1.00 -0.75 4.18 4.19 3d2dA1 ILE 118 HB -0.06 0.04 0.06 -0.04 1.89 1.89 3d2dA1 ILE 118 HG12 -0.34 -0.00 -0.16 -0.04 1.49 0.95 3d2dA1 ILE 118 HG13 -0.65 0.00 -0.08 -0.04 1.21 0.44 3d2dA1 ILE 118 HG23 -0.18 -0.01 -0.24 -0.04 0.93 0.46 3d2dA1 ILE 118 HD13 -1.04 -0.01 -0.08 -0.04 0.88 -0.28 3d2dA1 LEU 119 H -0.10 0.63 0.34 -0.55 8.37 8.70 3d2dA1 LEU 119 HA 0.19 0.28 0.93 -0.75 4.35 4.99 3d2dA1 LEU 119 HB2 0.14 0.02 0.01 -0.04 1.64 1.77 3d2dA1 LEU 119 HB3 0.00 -0.03 0.27 -0.04 1.64 1.84 3d2dA1 LEU 119 HG 0.05 -0.15 -0.22 -0.04 1.64 1.28 3d2dA1 LEU 119 HD13 0.18 0.05 -0.11 -0.04 0.93 1.00 3d2dA1 LEU 119 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 3d2dA1 ILE 120 H 0.10 0.96 0.38 -0.55 8.25 9.14 3d2dA1 ILE 120 HA 0.02 0.17 1.01 -0.75 4.18 4.62 3d2dA1 ILE 120 HB 0.08 -0.08 0.21 -0.04 1.89 2.06 3d2dA1 ILE 120 HG12 0.01 -0.02 -0.17 -0.04 1.49 1.28 3d2dA1 ILE 120 HG13 0.07 0.09 -0.10 -0.04 1.21 1.22 3d2dA1 ILE 120 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3d2dA1 ILE 120 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.78 3d2dA1 ASP 121 H 0.01 0.45 0.24 -0.55 8.40 8.55 3d2dA1 ASP 121 HA 0.05 0.12 0.79 -0.75 4.63 4.83 3d2dA1 ASP 121 HB2 0.01 0.03 0.01 -0.04 2.71 2.73 3d2dA1 ASP 121 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.66 3d2dA1 LEU 122 H 0.05 0.73 0.40 -0.55 8.37 9.01 3d2dA1 LEU 122 HA 0.04 0.18 0.73 -0.75 4.35 4.54 3d2dA1 LEU 122 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 3d2dA1 LEU 122 HB3 0.04 -0.10 0.13 -0.04 1.64 1.67 3d2dA1 LEU 122 HG 0.05 0.14 -0.01 -0.04 1.64 1.78 3d2dA1 LEU 122 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.78 3d2dA1 LEU 122 HD23 0.05 0.01 -0.16 -0.04 0.89 0.74 3d2dA1 MET 123 H 0.05 0.15 -0.28 -0.55 8.47 7.84 3d2dA1 MET 123 HA 0.03 0.15 0.27 -0.75 4.52 4.22 3d2dA1 MET 123 HB2 0.10 0.01 -0.01 -0.04 2.15 2.21 3d2dA1 MET 123 HB3 0.09 0.10 0.05 -0.04 2.03 2.23 3d2dA1 MET 123 HG2 0.07 -0.03 -0.06 -0.04 2.63 2.57 3d2dA1 MET 123 HG3 0.08 -0.00 -0.15 -0.04 2.56 2.45 3d2dA1 MET 123 HE3 0.40 -0.00 -0.10 -0.04 2.10 2.35 3d2dA1 ASN 124 H 0.03 0.17 -0.30 -0.55 8.53 7.89 3d2dA1 ASN 124 HA 0.04 0.08 0.51 -0.75 4.76 4.64 3d2dA1 ASN 124 HB2 0.02 0.28 -0.07 -0.04 2.88 3.06 3d2dA1 ASN 124 HB3 0.02 -0.08 0.04 -0.04 2.79 2.74 3d2dA1 ASN 124 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 3d2dA1 ASN 124 HD22 -0.02 0.18 -0.08 -0.04 7.74 7.79 3d2dA1 LEU 125 H 0.04 0.37 -0.54 -0.55 8.37 7.69 3d2dA1 LEU 125 HA 0.06 0.11 0.74 -0.75 4.35 4.50 3d2dA1 LEU 125 HB2 0.04 0.14 0.22 -0.04 1.64 2.00 3d2dA1 LEU 125 HB3 0.04 -0.09 0.14 -0.04 1.64 1.69 3d2dA1 LEU 125 HG 0.06 0.16 -0.18 -0.04 1.64 1.64 3d2dA1 LEU 125 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 3d2dA1 LEU 125 HD23 0.15 -0.02 -0.40 -0.04 0.89 0.58 3d2dA1 ASN 126 H 0.03 0.36 -0.37 -0.55 8.53 8.00 3d2dA1 ASN 126 HA 0.01 0.09 0.82 -0.75 4.76 4.92 3d2dA1 ASN 126 HB2 -0.00 -0.09 0.08 -0.04 2.88 2.83 3d2dA1 ASN 126 HB3 0.01 0.21 -0.19 -0.04 2.79 2.77 3d2dA1 ASN 126 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 3d2dA1 ASN 126 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.69 3d2dA1 ARG 127 H 0.02 0.08 -0.13 -0.55 8.46 7.88 3d2dA1 ARG 127 HA 0.04 0.18 0.75 -0.75 4.34 4.55 3d2dA1 ARG 127 HB2 0.04 -0.05 0.09 -0.04 1.90 1.93 3d2dA1 ARG 127 HB3 0.04 0.04 -0.04 -0.04 1.80 1.80 3d2dA1 ARG 127 HG2 0.04 0.06 -0.00 -0.04 1.67 1.72 3d2dA1 ARG 127 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 3d2dA1 ARG 127 HD2 0.05 -0.05 0.03 -0.04 3.22 3.20 3d2dA1 ARG 127 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 3d2dA1 VAL 128 H 0.04 0.25 0.17 -0.55 8.24 8.16 3d2dA1 VAL 128 HA 0.05 0.24 1.00 -0.75 4.13 4.67 3d2dA1 VAL 128 HB 0.05 0.02 0.13 -0.04 2.12 2.27 3d2dA1 VAL 128 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.64 3d2dA1 VAL 128 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 3d2dA1 SER 129 H 0.12 0.64 0.13 -0.55 8.46 8.81 3d2dA1 SER 129 HA 0.06 0.19 0.95 -0.75 4.49 4.94 3d2dA1 SER 129 HB2 0.20 -0.04 0.22 -0.04 3.95 4.28 3d2dA1 SER 129 HB3 0.11 0.02 0.00 -0.04 3.93 4.02 3d2dA1 ILE 130 H 0.04 0.25 0.07 -0.55 8.25 8.06 3d2dA1 ILE 130 HA 0.01 0.15 0.78 -0.75 4.18 4.36 3d2dA1 ILE 130 HB 0.01 0.01 0.05 -0.04 1.89 1.92 3d2dA1 ILE 130 HG12 -0.02 0.01 -0.25 -0.04 1.49 1.19 3d2dA1 ILE 130 HG13 0.02 -0.06 -0.29 -0.04 1.21 0.83 3d2dA1 ILE 130 HG23 -0.02 0.01 -0.28 -0.04 0.93 0.59 3d2dA1 ILE 130 HD13 0.01 0.01 -0.34 -0.04 0.88 0.51 3d2dA1 ASP 131 H 0.01 0.76 0.31 -0.55 8.40 8.93 3d2dA1 ASP 131 HA 0.03 0.14 0.90 -0.75 4.63 4.94 3d2dA1 ASP 131 HB2 0.07 0.08 -0.01 -0.04 2.71 2.80 3d2dA1 ASP 131 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 3d2dA1 LEU 132 H 0.01 0.25 0.10 -0.55 8.37 8.18 3d2dA1 LEU 132 HA -0.02 0.16 0.47 -0.75 4.35 4.21 3d2dA1 LEU 132 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 3d2dA1 LEU 132 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 3d2dA1 LEU 132 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 3d2dA1 LEU 132 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 3d2dA1 LEU 132 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 3d2dA1 GLU 133 H 0.01 -0.03 -0.26 -0.55 8.60 7.77 3d2dA1 GLU 133 HA -0.00 0.20 0.62 -0.75 4.29 4.35 3d2dA1 GLU 133 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 3d2dA1 GLU 133 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 3d2dA1 GLU 133 HG2 0.01 -0.09 0.05 -0.04 2.34 2.26 3d2dA1 GLU 133 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3d2dA1 SER 134 H 0.00 -0.01 -0.05 -0.55 8.46 7.85 3d2dA1 SER 134 HA -0.01 0.21 0.66 -0.75 4.49 4.59 3d2dA1 SER 134 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 3d2dA1 SER 134 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 3d2dA1 GLU 135 H -0.02 0.02 -0.38 -0.55 8.60 7.67 3d2dA1 GLU 135 HA -0.04 0.04 0.31 -0.75 4.29 3.84 3d2dA1 GLU 135 HB2 -0.04 0.18 -0.10 -0.04 2.09 2.09 3d2dA1 GLU 135 HB3 -0.06 0.03 0.21 -0.04 1.99 2.13 3d2dA1 GLU 135 HG2 -0.04 -0.06 -0.04 -0.04 2.34 2.16 3d2dA1 GLU 135 HG3 -0.03 0.09 -0.21 -0.04 2.34 2.15 3d2dA1 THR 136 H -0.04 0.10 0.04 -0.55 8.28 7.83 3d2dA1 THR 136 HA -0.10 0.15 0.98 -0.75 4.39 4.67 3d2dA1 THR 136 HB -0.18 0.08 0.04 -0.04 4.32 4.22 3d2dA1 THR 136 HG23 -0.07 0.03 -0.23 -0.04 1.22 0.91 3d2dA1 ALA 137 H -0.21 0.63 0.28 -0.55 8.40 8.55 3d2dA1 ALA 137 HA -0.03 0.20 0.85 -0.75 4.34 4.60 3d2dA1 ALA 137 HB3 -0.11 0.00 -0.23 -0.04 1.41 1.03 3d2dA1 TRP 138 H 0.19 0.63 0.24 -0.55 7.97 8.48 3d2dA1 TRP 138 HA -0.01 0.33 1.04 -0.75 4.62 5.23 3d2dA1 TRP 138 HB2 -0.01 0.01 0.22 -0.04 3.23 3.41 3d2dA1 TRP 138 HB3 -0.03 -0.03 0.01 -0.04 3.23 3.15 3d2dA1 TRP 138 HD1 0.00 0.01 -0.07 -0.04 7.22 7.13 3d2dA1 TRP 138 HE1 0.01 0.00 -0.09 -0.04 10.20 10.08 3d2dA1 TRP 138 HE3 -0.06 0.07 -0.38 -0.04 7.59 7.18 3d2dA1 TRP 138 HZ2 0.01 -0.00 -0.11 -0.04 7.44 7.30 3d2dA1 TRP 138 HZ3 -0.02 -0.03 -0.38 -0.04 7.13 6.65 3d2dA1 TRP 138 HH2 0.02 -0.08 -0.26 -0.04 7.19 6.83 3d2dA1 VAL 139 H 0.09 0.77 0.24 -0.55 8.24 8.79 3d2dA1 VAL 139 HA 0.06 0.12 0.78 -0.75 4.13 4.33 3d2dA1 VAL 139 HB 0.12 -0.05 0.08 -0.04 2.12 2.22 3d2dA1 VAL 139 HG13 0.05 0.02 -0.29 -0.04 0.97 0.71 3d2dA1 VAL 139 HG23 -0.12 0.01 -0.20 -0.04 0.95 0.59 3d2dA1 GLU 140 H 0.01 0.60 0.25 -0.55 8.60 8.91 3d2dA1 GLU 140 HA -0.29 0.10 0.78 -0.75 4.29 4.13 3d2dA1 GLU 140 HB2 -0.03 -0.10 -0.02 -0.04 2.09 1.90 3d2dA1 GLU 140 HB3 -0.11 0.05 0.08 -0.04 1.99 1.97 3d2dA1 GLU 140 HG2 -0.40 -0.00 0.02 -0.04 2.34 1.92 3d2dA1 GLU 140 HG3 -0.06 0.21 0.10 -0.04 2.34 2.55 3d2dA1 SER 141 H -0.21 0.54 0.07 -0.55 8.46 8.31 3d2dA1 SER 141 HA 0.19 -0.00 0.05 -0.75 4.49 3.97 3d2dA1 SER 141 HB2 0.04 -0.17 0.02 -0.04 3.95 3.80 3d2dA1 SER 141 HB3 -0.23 -0.05 -0.28 -0.04 3.93 3.33 3d2dA1 GLY 142 H -0.00 0.21 -0.36 -0.55 8.43 7.73 3d2dA1 GLY 142 HA2 0.03 -0.14 0.50 -0.51 4.01 3.89 3d2dA1 GLY 142 HA3 0.02 0.31 0.20 -0.51 4.01 4.03 3d2dA1 SER 143 H 0.02 0.42 0.01 -0.55 8.46 8.36 3d2dA1 SER 143 HA -0.01 -0.01 0.33 -0.75 4.49 4.05 3d2dA1 SER 143 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 3d2dA1 SER 143 HB3 -0.01 -0.01 -0.16 -0.04 3.93 3.71 3d2dA1 THR 144 H -0.05 0.11 0.15 -0.55 8.28 7.94 3d2dA1 THR 144 HA -0.08 -0.09 0.80 -0.75 4.39 4.28 3d2dA1 THR 144 HB -0.12 0.09 -0.28 -0.04 4.32 3.97 3d2dA1 THR 144 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 3d2dA1 LEU 145 H -0.22 0.77 0.13 -0.55 8.37 8.50 3d2dA1 LEU 145 HA -0.45 0.00 0.29 -0.75 4.35 3.44 3d2dA1 LEU 145 HB2 -0.28 0.06 -0.03 -0.04 1.64 1.35 3d2dA1 LEU 145 HB3 -0.52 0.05 -0.17 -0.04 1.64 0.95 3d2dA1 LEU 145 HG -0.37 0.28 -0.04 -0.04 1.64 1.47 3d2dA1 LEU 145 HD13 -0.62 0.08 -0.13 -0.04 0.93 0.22 3d2dA1 LEU 145 HD23 -0.14 -0.04 -0.16 -0.04 0.89 0.51 3d2dA1 GLY 146 H -0.15 0.37 -0.06 -0.55 8.43 8.04 3d2dA1 GLY 146 HA2 0.15 -0.06 0.36 -0.51 4.01 3.95 3d2dA1 GLY 146 HA3 0.03 0.34 0.44 -0.51 4.01 4.31 3d2dA1 GLU 147 H -0.05 0.09 -0.21 -0.55 8.60 7.88 3d2dA1 GLU 147 HA 0.06 0.01 0.29 -0.75 4.29 3.89 3d2dA1 GLU 147 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.02 3d2dA1 GLU 147 HB3 0.01 0.02 0.02 -0.04 1.99 2.01 3d2dA1 GLU 147 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 3d2dA1 GLU 147 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.25 3d2dA1 LEU 148 H -0.10 0.56 -0.43 -0.55 8.37 7.87 3d2dA1 LEU 148 HA 0.01 -0.00 0.47 -0.75 4.35 4.08 3d2dA1 LEU 148 HB2 -0.10 -0.03 -0.13 -0.04 1.64 1.33 3d2dA1 LEU 148 HB3 -0.27 0.17 0.08 -0.04 1.64 1.58 3d2dA1 LEU 148 HG 0.03 0.01 -0.47 -0.04 1.64 1.17 3d2dA1 LEU 148 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.59 3d2dA1 LEU 148 HD23 -0.27 -0.01 -0.20 -0.04 0.89 0.38 3d2dA1 TYR 149 H -0.15 0.92 0.05 -0.55 8.29 8.55 3d2dA1 TYR 149 HA 0.42 -0.03 0.26 -0.75 4.56 4.45 3d2dA1 TYR 149 HB2 0.10 0.12 0.07 -0.04 3.06 3.30 3d2dA1 TYR 149 HB3 -0.10 -0.09 -0.04 -0.04 2.98 2.71 3d2dA1 TYR 149 HD2 0.34 -0.06 -0.18 -0.04 7.15 7.21 3d2dA1 TYR 149 HE2 0.31 0.05 -0.28 -0.04 6.85 6.88 3d2dA1 TYR 150 H 0.30 0.66 -0.40 -0.55 8.29 8.31 3d2dA1 TYR 150 HA 0.12 -0.04 0.34 -0.75 4.56 4.22 3d2dA1 TYR 150 HB2 0.08 0.05 -0.12 -0.04 3.06 3.02 3d2dA1 TYR 150 HB3 0.06 0.14 -0.01 -0.04 2.98 3.14 3d2dA1 TYR 150 HD2 0.05 0.07 -0.13 -0.04 7.15 7.10 3d2dA1 TYR 150 HE2 0.04 -0.06 -0.12 -0.04 6.85 6.67 3d2dA1 ALA 151 H 0.19 0.45 -0.26 -0.55 8.40 8.24 3d2dA1 ALA 151 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 3d2dA1 ALA 151 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 3d2dA1 ILE 152 H 0.16 0.51 -0.33 -0.55 8.25 8.04 3d2dA1 ILE 152 HA 0.02 -0.00 0.27 -0.75 4.18 3.72 3d2dA1 ILE 152 HB 0.33 0.09 -0.01 -0.04 1.89 2.26 3d2dA1 ILE 152 HG12 -0.01 -0.05 -0.21 -0.04 1.49 1.17 3d2dA1 ILE 152 HG13 0.09 0.16 -0.15 -0.04 1.21 1.28 3d2dA1 ILE 152 HG23 -0.14 0.01 -0.39 -0.04 0.93 0.37 3d2dA1 ILE 152 HD13 0.12 -0.01 -0.37 -0.04 0.88 0.58 3d2dA1 THR 153 H 0.20 0.51 -0.07 -0.55 8.28 8.37 3d2dA1 THR 153 HA 0.12 0.35 0.62 -0.75 4.39 4.73 3d2dA1 THR 153 HB 0.10 -0.14 0.13 -0.04 4.32 4.38 3d2dA1 THR 153 HG23 0.38 0.08 0.10 -0.04 1.22 1.74 3d2dA1 GLU 154 H -0.13 0.54 -0.28 -0.55 8.60 8.19 3d2dA1 GLU 154 HA -0.15 -0.02 0.51 -0.75 4.29 3.88 3d2dA1 GLU 154 HB2 -0.19 0.15 0.14 -0.04 2.09 2.15 3d2dA1 GLU 154 HB3 -0.11 -0.07 0.00 -0.04 1.99 1.77 3d2dA1 GLU 154 HG2 -0.92 -0.02 -0.02 -0.04 2.34 1.34 3d2dA1 GLU 154 HG3 -0.66 -0.05 -0.08 -0.04 2.34 1.50 3d2dA1 SER 155 H -0.02 0.28 -0.53 -0.55 8.46 7.65 3d2dA1 SER 155 HA -0.02 0.12 0.82 -0.75 4.49 4.67 3d2dA1 SER 155 HB2 -0.01 -0.12 0.04 -0.04 3.95 3.82 3d2dA1 SER 155 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.93 3d2dA1 SER 156 H 0.00 0.44 0.10 -0.55 8.46 8.45 3d2dA1 SER 156 HA -0.01 0.06 0.68 -0.75 4.49 4.46 3d2dA1 SER 156 HB2 -0.02 0.13 -0.25 -0.04 3.95 3.77 3d2dA1 SER 156 HB3 -0.04 0.07 -0.05 -0.04 3.93 3.87 3d2dA1 SER 157 H -0.00 0.15 0.19 -0.55 8.46 8.25 3d2dA1 SER 157 HA 0.05 0.19 0.91 -0.75 4.49 4.89 3d2dA1 SER 157 HB2 0.02 -0.01 0.23 -0.04 3.95 4.14 3d2dA1 SER 157 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 3d2dA1 LYS 158 H -0.03 0.01 -0.04 -0.55 8.42 7.81 3d2dA1 LYS 158 HA -0.05 0.48 0.84 -0.75 4.32 4.84 3d2dA1 LYS 158 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.82 3d2dA1 LYS 158 HB3 -0.04 0.02 0.15 -0.04 1.79 1.87 3d2dA1 LYS 158 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 3d2dA1 LYS 158 HG3 -0.03 -0.09 -0.17 -0.04 1.46 1.14 3d2dA1 LYS 158 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3d2dA1 LYS 158 HD3 -0.02 0.04 0.01 -0.04 1.68 1.68 3d2dA1 LYS 158 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3d2dA1 LYS 158 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3d2dA1 LEU 159 H -0.08 0.12 -0.30 -0.55 8.37 7.56 3d2dA1 LEU 159 HA -0.20 0.37 0.85 -0.75 4.35 4.62 3d2dA1 LEU 159 HB2 -0.10 -0.05 -0.09 -0.04 1.64 1.36 3d2dA1 LEU 159 HB3 -0.16 0.05 -0.12 -0.04 1.64 1.36 3d2dA1 LEU 159 HG -0.07 -0.14 -0.40 -0.04 1.64 0.99 3d2dA1 LEU 159 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 3d2dA1 LEU 159 HD23 -0.10 0.04 -0.29 -0.04 0.89 0.50 3d2dA1 GLY 160 H -0.46 0.69 0.21 -0.55 8.43 8.33 3d2dA1 GLY 160 HA2 -1.78 0.06 0.42 -0.51 4.01 2.20 3d2dA1 GLY 160 HA3 -2.15 0.01 0.21 -0.51 4.01 1.57 3d2dA1 PHE 161 H -0.71 0.26 0.07 -0.55 8.34 7.40 3d2dA1 PHE 161 HA -0.26 0.15 0.44 -0.75 4.62 4.20 3d2dA1 PHE 161 HB2 -0.10 0.07 -0.24 -0.04 3.15 2.84 3d2dA1 PHE 161 HB3 0.21 -0.08 -0.19 -0.04 3.06 2.97 3d2dA1 PHE 161 HD2 0.00 0.02 -0.14 -0.04 7.28 7.12 3d2dA1 PHE 161 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.25 3d2dA1 PHE 161 HZ -0.14 0.07 -0.02 -0.04 7.32 7.18 3d2dA1 THR 162 H -1.08 0.28 0.02 -0.55 8.28 6.95 3d2dA1 THR 162 HA 0.02 0.04 0.64 -0.75 4.39 4.34 3d2dA1 THR 162 HB -0.11 0.01 -0.17 -0.04 4.32 4.01 3d2dA1 THR 162 HG23 -0.46 0.03 -0.28 -0.04 1.22 0.47 3d2dA1 ALA 163 H 0.22 0.27 0.12 -0.55 8.40 8.47 3d2dA1 ALA 163 HA 0.14 0.08 0.03 -0.75 4.34 3.83 3d2dA1 ALA 163 HB3 0.41 0.04 -0.11 -0.04 1.41 1.71 3d2dA1 GLY 164 H 0.37 0.03 -0.07 -0.55 8.43 8.21 3d2dA1 GLY 164 HA2 0.09 0.26 0.30 -0.51 4.01 4.15 3d2dA1 GLY 164 HA3 -0.18 -0.03 0.30 -0.51 4.01 3.59 3d2dA1 TRP 165 H -0.18 0.15 0.17 -0.55 7.97 7.56 3d2dA1 TRP 165 HA -0.22 0.19 0.64 -0.75 4.62 4.48 3d2dA1 TRP 165 HB2 -0.23 0.09 0.00 -0.04 3.23 3.05 3d2dA1 TRP 165 HB3 -0.26 -0.05 0.04 -0.04 3.23 2.93 3d2dA1 TRP 165 HD1 -0.02 -0.02 0.02 -0.04 7.22 7.16 3d2dA1 TRP 165 HE1 0.05 0.02 -0.04 -0.04 10.20 10.19 3d2dA1 TRP 165 HE3 -0.23 -0.02 -0.19 -0.04 7.59 7.10 3d2dA1 TRP 165 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.33 3d2dA1 TRP 165 HZ3 -0.25 0.16 0.02 -0.04 7.13 7.02 3d2dA1 TRP 165 HH2 -0.07 0.03 -0.04 -0.04 7.19 7.07 3d2dA1 CYS 166 H -0.96 -0.05 -0.10 -0.55 8.50 6.85 3d2dA1 CYS 166 HA -1.08 0.28 0.55 -0.75 4.58 3.58 3d2dA1 CYS 166 HB2 -0.89 -0.08 0.17 -0.04 2.97 2.13 3d2dA1 CYS 166 HB3 -0.96 -0.05 0.06 -0.04 2.97 1.98 3d2dA1 PRO 167 HA -0.06 -0.07 0.33 -0.51 4.44 4.12 3d2dA1 PRO 167 HB2 0.24 0.14 0.00 -0.04 2.28 2.62 3d2dA1 PRO 167 HB3 0.15 -0.04 0.15 -0.04 2.02 2.24 3d2dA1 PRO 167 HG2 0.42 0.07 0.07 -0.04 2.03 2.55 3d2dA1 PRO 167 HG3 0.14 0.12 0.09 -0.04 2.03 2.34 3d2dA1 PRO 167 HD2 -1.40 0.09 0.23 -0.04 3.68 2.56 3d2dA1 PRO 167 HD3 -0.37 0.53 0.59 -0.04 3.65 4.36 3d2dA1 THR 168 H -0.32 0.06 -0.37 -0.55 8.28 7.11 3d2dA1 THR 168 HA -0.02 0.20 0.85 -0.75 4.39 4.67 3d2dA1 THR 168 HB 0.28 0.07 0.05 -0.04 4.32 4.68 3d2dA1 THR 168 HG23 0.26 0.03 -0.15 -0.04 1.22 1.32 3d2dA1 VAL 169 H -0.51 0.21 -0.20 -0.55 8.24 7.19 3d2dA1 VAL 169 HA -0.36 -0.02 0.52 -0.75 4.13 3.51 3d2dA1 VAL 169 HB -0.56 0.24 0.15 -0.04 2.12 1.91 3d2dA1 VAL 169 HG13 -0.37 -0.04 -0.18 -0.04 0.97 0.34 3d2dA1 VAL 169 HG23 -0.80 -0.01 0.04 -0.04 0.95 0.13 3d2dA1 GLY 170 H -0.00 -0.08 0.27 -0.55 8.43 8.06 3d2dA1 GLY 170 HA2 -0.04 0.22 0.49 -0.51 4.01 4.17 3d2dA1 GLY 170 HA3 0.02 -0.08 0.31 -0.51 4.01 3.75 3d2dA1 THR 171 H 0.02 0.96 0.24 -0.55 8.28 8.95 3d2dA1 THR 171 HA 0.04 -0.06 0.43 -0.75 4.39 4.05 3d2dA1 THR 171 HB -0.03 -0.06 -0.04 -0.04 4.32 4.15 3d2dA1 THR 171 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.86 3d2dA1 GLY 172 H 0.14 0.20 -0.33 -0.55 8.43 7.89 3d2dA1 GLY 172 HA2 0.40 0.08 0.37 -0.51 4.01 4.36 3d2dA1 GLY 172 HA3 0.16 0.04 0.30 -0.51 4.01 4.01 3d2dA1 GLY 173 H 0.10 0.03 -0.05 -0.55 8.43 7.96 3d2dA1 GLY 173 HA2 0.11 0.20 0.58 -0.51 4.01 4.38 3d2dA1 GLY 173 HA3 0.04 -0.03 0.26 -0.51 4.01 3.78 3d2dA1 HIS 174 H 0.12 0.25 -0.29 -0.55 8.41 7.94 3d2dA1 HIS 174 HA -0.08 0.09 0.43 -0.75 4.63 4.31 3d2dA1 HIS 174 HB2 -0.10 0.03 -0.01 -0.04 3.26 3.14 3d2dA1 HIS 174 HB3 -0.10 -0.00 0.07 -0.04 3.20 3.12 3d2dA1 HIS 174 HD2 -0.06 0.11 -0.13 -0.04 6.97 6.85 3d2dA1 HIS 174 HE1 0.04 0.09 0.05 -0.04 7.75 7.88 3d2dA1 ILE 175 H -0.15 0.35 -0.06 -0.55 8.25 7.85 3d2dA1 ILE 175 HA -0.46 0.15 0.31 -0.75 4.18 3.43 3d2dA1 ILE 175 HB -1.69 0.17 -0.01 -0.04 1.89 0.32 3d2dA1 ILE 175 HG12 -0.24 -0.01 -0.03 -0.04 1.49 1.17 3d2dA1 ILE 175 HG13 -0.27 -0.12 0.07 -0.04 1.21 0.85 3d2dA1 ILE 175 HG23 -1.13 0.01 -0.12 -0.04 0.93 -0.35 3d2dA1 ILE 175 HD13 -0.62 0.01 -0.09 -0.04 0.88 0.13 3d2dA1 SER 176 H -0.01 0.05 -0.70 -0.55 8.46 7.26 3d2dA1 SER 176 HA 0.19 0.39 0.51 -0.75 4.49 4.82 3d2dA1 SER 176 HB2 0.18 -0.13 -0.01 -0.04 3.95 3.94 3d2dA1 SER 176 HB3 0.24 0.08 -0.33 -0.04 3.93 3.88 3d2dA1 GLY 177 H -0.08 0.26 -0.59 -0.55 8.43 7.47 3d2dA1 GLY 177 HA2 0.09 0.14 0.55 -0.51 4.01 4.28 3d2dA1 GLY 177 HA3 -0.07 -0.05 0.18 -0.51 4.01 3.57 3d2dA1 GLY 178 H -0.17 0.23 -0.43 -0.55 8.43 7.51 3d2dA1 GLY 178 HA2 -0.10 0.14 0.22 -0.51 4.01 3.76 3d2dA1 GLY 178 HA3 0.01 0.12 0.75 -0.51 4.01 4.38 3d2dA1 GLY 179 H -0.02 0.13 -0.04 -0.55 8.43 7.95 3d2dA1 GLY 179 HA2 -0.92 -0.01 0.30 -0.51 4.01 2.87 3d2dA1 GLY 179 HA3 -0.45 0.13 0.84 -0.51 4.01 4.03 3d2dA1 PHE 180 H 0.24 0.14 0.09 -0.55 8.34 8.26 3d2dA1 PHE 180 HA -0.16 0.19 0.77 -0.75 4.62 4.67 3d2dA1 PHE 180 HB2 -0.43 0.04 -0.05 -0.04 3.15 2.67 3d2dA1 PHE 180 HB3 -0.08 -0.03 0.05 -0.04 3.06 2.96 3d2dA1 PHE 180 HD2 -0.21 -0.05 -0.21 -0.04 7.28 6.77 3d2dA1 PHE 180 HE2 -0.32 0.01 -0.14 -0.04 7.38 6.88 3d2dA1 PHE 180 HZ -0.10 0.23 -0.12 -0.04 7.32 7.28 3d2dA1 GLY 181 H -0.72 0.16 -0.00 -0.55 8.43 7.32 3d2dA1 GLY 181 HA2 -0.06 0.14 0.63 -0.51 4.01 4.22 3d2dA1 GLY 181 HA3 -0.11 0.40 0.10 -0.51 4.01 3.89 3d2dA1 MET 182 H -0.28 0.27 0.09 -0.55 8.47 8.01 3d2dA1 MET 182 HA -0.19 0.17 0.45 -0.75 4.52 4.20 3d2dA1 MET 182 HB2 -0.62 0.01 0.01 -0.04 2.15 1.51 3d2dA1 MET 182 HB3 -0.34 0.06 0.03 -0.04 2.03 1.73 3d2dA1 MET 182 HG2 -0.22 -0.09 -0.04 -0.04 2.63 2.24 3d2dA1 MET 182 HG3 -0.33 0.06 -0.06 -0.04 2.56 2.19 3d2dA1 MET 182 HE3 0.00 0.05 -0.19 -0.04 2.10 1.92 3d2dA1 MET 183 H -0.14 0.01 -0.30 -0.55 8.47 7.49 3d2dA1 MET 183 HA -0.13 0.34 0.88 -0.75 4.52 4.85 3d2dA1 MET 183 HB2 0.09 -0.04 -0.07 -0.04 2.15 2.09 3d2dA1 MET 183 HB3 0.06 0.05 0.02 -0.04 2.03 2.11 3d2dA1 MET 183 HG2 -0.26 0.11 -0.21 -0.04 2.63 2.23 3d2dA1 MET 183 HG3 0.22 -0.06 -0.21 -0.04 2.56 2.47 3d2dA1 MET 183 HE3 -0.03 -0.03 -0.31 -0.04 2.10 1.69 3d2dA1 SER 184 H -0.38 0.24 -0.31 -0.55 8.46 7.47 3d2dA1 SER 184 HA -0.20 0.38 0.41 -0.75 4.49 4.33 3d2dA1 SER 184 HB2 -1.01 0.18 0.00 -0.04 3.95 3.08 3d2dA1 SER 184 HB3 -0.33 0.01 -0.15 -0.04 3.93 3.42 3d2dA1 ARG 185 H -0.18 0.18 -0.35 -0.55 8.46 7.56 3d2dA1 ARG 185 HA -0.06 0.09 0.56 -0.75 4.34 4.17 3d2dA1 ARG 185 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.89 3d2dA1 ARG 185 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 3d2dA1 ARG 185 HG2 0.05 0.12 -0.09 -0.04 1.67 1.70 3d2dA1 ARG 185 HG3 0.00 -0.14 0.00 -0.04 1.67 1.50 3d2dA1 ARG 185 HD2 0.13 -0.11 0.06 -0.04 3.22 3.26 3d2dA1 ARG 185 HD3 0.11 0.13 0.15 -0.04 3.22 3.57 3d2dA1 LYS 186 H -0.20 0.26 -0.56 -0.55 8.42 7.37 3d2dA1 LYS 186 HA -0.32 0.07 0.87 -0.75 4.32 4.18 3d2dA1 LYS 186 HB2 -0.38 0.33 0.02 -0.04 1.87 1.80 3d2dA1 LYS 186 HB3 -0.46 0.04 0.09 -0.04 1.79 1.42 3d2dA1 LYS 186 HG2 -1.42 -0.04 -0.04 -0.04 1.46 -0.09 3d2dA1 LYS 186 HG3 -2.01 0.02 -0.20 -0.04 1.46 -0.77 3d2dA1 LYS 186 HD2 -0.60 -0.02 0.09 -0.04 1.69 1.12 3d2dA1 LYS 186 HD3 -0.55 -0.02 -0.21 -0.04 1.68 0.85 3d2dA1 LYS 186 HE2 -1.70 0.01 -0.02 -0.04 2.99 1.24 3d2dA1 LYS 186 HE3 -0.81 0.03 -0.01 -0.04 2.99 2.16 3d2dA1 TYR 187 H -0.15 0.05 0.10 -0.55 8.29 7.74 3d2dA1 TYR 187 HA -0.15 0.17 0.84 -0.75 4.56 4.67 3d2dA1 TYR 187 HB2 -0.22 -0.02 -0.10 -0.04 3.06 2.68 3d2dA1 TYR 187 HB3 -0.20 0.02 0.00 -0.04 2.98 2.75 3d2dA1 TYR 187 HD2 -0.18 -0.03 -0.06 -0.04 7.15 6.84 3d2dA1 TYR 187 HE2 -0.15 -0.00 -0.06 -0.04 6.85 6.59 3d2dA1 GLY 188 H -0.10 0.23 0.09 -0.55 8.43 8.11 3d2dA1 GLY 188 HA2 -0.07 0.08 0.30 -0.51 4.01 3.81 3d2dA1 GLY 188 HA3 -0.04 0.13 0.56 -0.51 4.01 4.15 3d2dA1 LEU 189 H -0.07 0.12 0.07 -0.55 8.37 7.94 3d2dA1 LEU 189 HA -0.18 0.15 0.41 -0.75 4.35 3.97 3d2dA1 LEU 189 HB2 -0.13 -0.04 -0.08 -0.04 1.64 1.35 3d2dA1 LEU 189 HB3 -0.20 -0.12 -0.32 -0.04 1.64 0.96 3d2dA1 LEU 189 HG -0.20 0.06 -0.01 -0.04 1.64 1.45 3d2dA1 LEU 189 HD13 -0.87 0.00 -0.05 -0.04 0.93 -0.03 3d2dA1 LEU 189 HD23 -0.26 -0.04 -0.25 -0.04 0.89 0.30 3d2dA1 ALA 190 H -0.18 0.33 0.21 -0.55 8.40 8.22 3d2dA1 ALA 190 HA -0.35 0.19 0.55 -0.75 4.34 3.96 3d2dA1 ALA 190 HB3 -0.04 0.01 0.23 -0.04 1.41 1.58 3d2dA1 ALA 191 H -0.20 0.53 0.11 -0.55 8.40 8.29 3d2dA1 ALA 191 HA -0.24 -0.01 0.38 -0.75 4.34 3.71 3d2dA1 ALA 191 HB3 -0.24 0.05 0.08 -0.04 1.41 1.26 3d2dA1 ASP 192 H -0.06 0.07 -0.76 -0.55 8.40 7.10 3d2dA1 ASP 192 HA 0.23 0.11 0.53 -0.75 4.63 4.74 3d2dA1 ASP 192 HB2 0.02 0.30 -0.01 -0.04 2.71 2.98 3d2dA1 ASP 192 HB3 0.19 0.00 0.09 -0.04 2.70 2.94 3d2dA1 ASN 193 H -0.01 0.54 -0.43 -0.55 8.53 8.09 3d2dA1 ASN 193 HA 0.08 0.20 0.92 -0.75 4.76 5.21 3d2dA1 ASN 193 HB2 -0.04 0.09 0.16 -0.04 2.88 3.05 3d2dA1 ASN 193 HB3 0.11 -0.09 0.29 -0.04 2.79 3.06 3d2dA1 ASN 193 HD21 -0.10 0.23 -0.03 -0.04 7.03 7.09 3d2dA1 ASN 193 HD22 -0.23 0.08 -0.10 -0.04 7.74 7.44 3d2dA1 VAL 194 H 0.01 0.39 -0.21 -0.55 8.24 7.88 3d2dA1 VAL 194 HA 0.04 0.07 0.91 -0.75 4.13 4.41 3d2dA1 VAL 194 HB -0.09 0.18 0.16 -0.04 2.12 2.33 3d2dA1 VAL 194 HG13 0.29 -0.03 -0.14 -0.04 0.97 1.05 3d2dA1 VAL 194 HG23 -0.15 -0.01 -0.08 -0.04 0.95 0.67 3d2dA1 VAL 195 H 0.02 0.56 0.39 -0.55 8.24 8.66 3d2dA1 VAL 195 HA 0.18 0.22 0.79 -0.75 4.13 4.57 3d2dA1 VAL 195 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 3d2dA1 VAL 195 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 3d2dA1 VAL 195 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.64 3d2dA1 ASP 196 H 0.03 0.44 0.30 -0.55 8.40 8.63 3d2dA1 ASP 196 HA -0.21 0.09 0.48 -0.75 4.63 4.23 3d2dA1 ASP 196 HB2 -0.09 0.16 -0.17 -0.04 2.71 2.56 3d2dA1 ASP 196 HB3 -0.28 -0.03 -0.04 -0.04 2.70 2.30 3d2dA1 ALA 197 H 0.19 0.16 0.26 -0.55 8.40 8.46 3d2dA1 ALA 197 HA 0.30 0.06 0.44 -0.75 4.34 4.39 3d2dA1 ALA 197 HB3 0.17 0.07 0.01 -0.04 1.41 1.62 3d2dA1 ILE 198 H 0.13 0.59 0.27 -0.55 8.25 8.70 3d2dA1 ILE 198 HA 0.11 0.38 1.11 -0.75 4.18 5.02 3d2dA1 ILE 198 HB 0.27 -0.15 0.19 -0.04 1.89 2.16 3d2dA1 ILE 198 HG12 0.06 0.04 -0.19 -0.04 1.49 1.36 3d2dA1 ILE 198 HG13 0.16 -0.04 -0.23 -0.04 1.21 1.05 3d2dA1 ILE 198 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 3d2dA1 ILE 198 HD13 -0.15 0.00 -0.11 -0.04 0.88 0.58 3d2dA1 LEU 199 H 0.03 0.73 0.27 -0.55 8.37 8.86 3d2dA1 LEU 199 HA -0.07 0.11 0.87 -0.75 4.35 4.51 3d2dA1 LEU 199 HB2 -0.04 -0.01 -0.17 -0.04 1.64 1.37 3d2dA1 LEU 199 HB3 0.02 0.03 -0.00 -0.04 1.64 1.65 3d2dA1 LEU 199 HG -0.00 0.00 -0.52 -0.04 1.64 1.08 3d2dA1 LEU 199 HD13 -0.06 -0.02 -0.60 -0.04 0.93 0.21 3d2dA1 LEU 199 HD23 0.06 0.05 -0.21 -0.04 0.89 0.74 3d2dA1 ILE 200 H -0.04 0.56 0.10 -0.55 8.25 8.32 3d2dA1 ILE 200 HA 0.02 0.40 0.95 -0.75 4.18 4.79 3d2dA1 ILE 200 HB 0.02 -0.01 0.17 -0.04 1.89 2.02 3d2dA1 ILE 200 HG12 -0.02 -0.01 -0.20 -0.04 1.49 1.22 3d2dA1 ILE 200 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.97 3d2dA1 ILE 200 HG23 0.04 0.04 -0.25 -0.04 0.93 0.73 3d2dA1 ILE 200 HD13 -0.04 -0.04 -0.04 -0.04 0.88 0.72 3d2dA1 ASP 201 H 0.06 0.40 0.13 -0.55 8.40 8.44 3d2dA1 ASP 201 HA 0.12 0.21 0.43 -0.75 4.63 4.64 3d2dA1 ASP 201 HB2 0.13 0.18 0.31 -0.04 2.71 3.29 3d2dA1 ASP 201 HB3 0.08 0.08 0.14 -0.04 2.70 2.96 3d2dA1 ALA 202 H 0.22 0.35 0.23 -0.55 8.40 8.64 3d2dA1 ALA 202 HA 0.14 0.11 0.32 -0.75 4.34 4.16 3d2dA1 ALA 202 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3d2dA1 ASN 203 H 0.08 -0.00 -0.32 -0.55 8.53 7.75 3d2dA1 ASN 203 HA 0.03 0.28 0.70 -0.75 4.76 5.02 3d2dA1 ASN 203 HB2 0.04 -0.09 0.02 -0.04 2.88 2.81 3d2dA1 ASN 203 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 3d2dA1 ASN 203 HD21 0.02 0.04 -0.02 -0.04 7.03 7.04 3d2dA1 ASN 203 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 3d2dA1 GLY 204 H 0.09 0.54 -0.48 -0.55 8.43 8.03 3d2dA1 GLY 204 HA2 0.06 0.06 0.20 -0.51 4.01 3.81 3d2dA1 GLY 204 HA3 0.03 0.14 0.38 -0.51 4.01 4.05 3d2dA1 ALA 205 H 0.04 -0.07 -0.47 -0.55 8.40 7.36 3d2dA1 ALA 205 HA 0.01 0.07 0.42 -0.75 4.34 4.09 3d2dA1 ALA 205 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 3d2dA1 ILE 206 H -0.01 0.15 0.19 -0.55 8.25 8.02 3d2dA1 ILE 206 HA -0.02 0.14 0.65 -0.75 4.18 4.20 3d2dA1 ILE 206 HB -0.05 -0.03 0.17 -0.04 1.89 1.93 3d2dA1 ILE 206 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.35 3d2dA1 ILE 206 HG13 -0.04 0.14 0.12 -0.04 1.21 1.38 3d2dA1 ILE 206 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3d2dA1 ILE 206 HD13 -0.11 -0.04 -0.06 -0.04 0.88 0.63 3d2dA1 LEU 207 H 0.01 0.79 0.32 -0.55 8.37 8.94 3d2dA1 LEU 207 HA 0.01 0.09 0.94 -0.75 4.35 4.63 3d2dA1 LEU 207 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 3d2dA1 LEU 207 HB3 0.03 -0.03 -0.11 -0.04 1.64 1.48 3d2dA1 LEU 207 HG 0.02 0.02 -0.46 -0.04 1.64 1.19 3d2dA1 LEU 207 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 3d2dA1 LEU 207 HD23 0.02 0.03 -0.23 -0.04 0.89 0.68 3d2dA1 ASP 208 H 0.02 0.09 0.20 -0.55 8.40 8.16 3d2dA1 ASP 208 HA 0.09 0.48 1.04 -0.75 4.63 5.49 3d2dA1 ASP 208 HB2 0.09 -0.07 0.25 -0.04 2.71 2.94 3d2dA1 ASP 208 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 3d2dA1 ARG 209 H -0.01 0.14 0.26 -0.55 8.46 8.30 3d2dA1 ARG 209 HA -0.10 0.14 0.37 -0.75 4.34 4.00 3d2dA1 ARG 209 HB2 -0.74 -0.03 0.18 -0.04 1.90 1.27 3d2dA1 ARG 209 HB3 -0.32 -0.03 0.19 -0.04 1.80 1.60 3d2dA1 ARG 209 HG2 -0.39 -0.05 -0.26 -0.04 1.67 0.93 3d2dA1 ARG 209 HG3 -1.26 0.02 -0.03 -0.04 1.67 0.36 3d2dA1 ARG 209 HD2 -1.51 0.14 -0.03 -0.04 3.22 1.77 3d2dA1 ARG 209 HD3 -0.45 -0.03 0.04 -0.04 3.22 2.74 3d2dA1 GLN 210 H -0.05 0.03 -0.14 -0.55 8.47 7.77 3d2dA1 GLN 210 HA -0.05 0.14 0.45 -0.75 4.36 4.15 3d2dA1 GLN 210 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 3d2dA1 GLN 210 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 3d2dA1 GLN 210 HG2 -0.01 0.04 -0.22 -0.04 2.40 2.18 3d2dA1 GLN 210 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 3d2dA1 GLN 210 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 3d2dA1 GLN 210 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 3d2dA1 ALA 211 H -0.00 -0.04 -0.26 -0.55 8.40 7.55 3d2dA1 ALA 211 HA 0.01 0.14 0.53 -0.75 4.34 4.26 3d2dA1 ALA 211 HB3 0.01 -0.03 0.13 -0.04 1.41 1.48 3d2dA1 MET 212 H 0.02 0.52 -0.12 -0.55 8.47 8.34 3d2dA1 MET 212 HA 0.04 0.11 0.48 -0.75 4.52 4.40 3d2dA1 MET 212 HB2 0.06 -0.03 0.01 -0.04 2.15 2.16 3d2dA1 MET 212 HB3 0.05 -0.04 -0.06 -0.04 2.03 1.94 3d2dA1 MET 212 HG2 0.07 0.04 0.01 -0.04 2.63 2.71 3d2dA1 MET 212 HG3 0.12 0.12 -0.21 -0.04 2.56 2.55 3d2dA1 MET 212 HE3 0.11 -0.03 -0.36 -0.04 2.10 1.78 3d2dA1 GLY 213 H 0.02 0.18 -0.43 -0.55 8.43 7.65 3d2dA1 GLY 213 HA2 0.02 0.07 0.34 -0.51 4.01 3.92 3d2dA1 GLY 213 HA3 0.03 0.11 0.52 -0.51 4.01 4.17 3d2dA1 GLU 214 H 0.03 0.16 0.16 -0.55 8.60 8.41 3d2dA1 GLU 214 HA 0.17 0.11 0.28 -0.75 4.29 4.09 3d2dA1 GLU 214 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 3d2dA1 GLU 214 HB3 0.06 0.09 0.01 -0.04 1.99 2.11 3d2dA1 GLU 214 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 3d2dA1 GLU 214 HG3 0.03 0.04 0.02 -0.04 2.34 2.40 3d2dA1 ASP 215 H 0.03 0.08 -0.09 -0.55 8.40 7.88 3d2dA1 ASP 215 HA 0.00 0.13 0.42 -0.75 4.63 4.43 3d2dA1 ASP 215 HB2 0.01 -0.02 0.07 -0.04 2.71 2.74 3d2dA1 ASP 215 HB3 0.02 0.05 -0.06 -0.04 2.70 2.67 3d2dA1 VAL 216 H 0.07 0.21 -0.35 -0.55 8.24 7.63 3d2dA1 VAL 216 HA -0.09 0.12 0.59 -0.75 4.13 3.99 3d2dA1 VAL 216 HB 0.06 0.23 0.02 -0.04 2.12 2.39 3d2dA1 VAL 216 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.71 3d2dA1 VAL 216 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 3d2dA1 PHE 217 H 0.19 0.55 -0.06 -0.55 8.34 8.47 3d2dA1 PHE 217 HA -0.04 -0.02 0.32 -0.75 4.62 4.12 3d2dA1 PHE 217 HB2 0.01 -0.06 0.02 -0.04 3.15 3.09 3d2dA1 PHE 217 HB3 0.03 0.05 0.00 -0.04 3.06 3.10 3d2dA1 PHE 217 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.10 3d2dA1 PHE 217 HE2 0.03 -0.04 -0.27 -0.04 7.38 7.07 3d2dA1 PHE 217 HZ 0.01 0.06 -0.65 -0.04 7.32 6.70 3d2dA1 TRP 218 H 0.21 0.33 -0.55 -0.55 7.97 7.42 3d2dA1 TRP 218 HA -0.33 0.12 0.55 -0.75 4.62 4.21 3d2dA1 TRP 218 HB2 -0.10 0.00 0.08 -0.04 3.23 3.17 3d2dA1 TRP 218 HB3 -0.14 0.06 0.09 -0.04 3.23 3.19 3d2dA1 TRP 218 HD1 -0.22 0.18 0.05 -0.04 7.22 7.19 3d2dA1 TRP 218 HE1 -0.07 0.14 -0.83 -0.04 10.20 9.40 3d2dA1 TRP 218 HE3 -0.21 0.16 -0.07 -0.04 7.59 7.42 3d2dA1 TRP 218 HZ2 -0.00 0.06 -0.29 -0.04 7.44 7.16 3d2dA1 TRP 218 HZ3 -0.13 -0.08 -0.40 -0.04 7.13 6.48 3d2dA1 TRP 218 HH2 -0.03 0.10 -0.00 -0.04 7.19 7.21 3d2dA1 ALA 219 H -0.09 0.24 -0.22 -0.55 8.40 7.78 3d2dA1 ALA 219 HA -1.08 0.03 0.25 -0.75 4.34 2.79 3d2dA1 ALA 219 HB3 -1.21 0.03 0.11 -0.04 1.41 0.29 3d2dA1 ILE 220 H -0.56 0.54 -0.20 -0.55 8.25 7.48 3d2dA1 ILE 220 HA -0.53 0.03 0.26 -0.75 4.18 3.18 3d2dA1 ILE 220 HB 0.07 -0.10 0.02 -0.04 1.89 1.84 3d2dA1 ILE 220 HG12 -0.24 0.12 -0.01 -0.04 1.49 1.32 3d2dA1 ILE 220 HG13 -0.14 0.14 -0.26 -0.04 1.21 0.90 3d2dA1 ILE 220 HG23 -0.19 0.01 -0.10 -0.04 0.93 0.62 3d2dA1 ILE 220 HD13 0.05 -0.06 -0.16 -0.04 0.88 0.67 3d2dA1 ARG 221 H -0.49 0.46 -0.75 -0.55 8.46 7.13 3d2dA1 ARG 221 HA -0.21 0.14 0.69 -0.75 4.34 4.20 3d2dA1 ARG 221 HB2 -0.49 0.18 0.20 -0.04 1.90 1.75 3d2dA1 ARG 221 HB3 -0.32 -0.04 0.24 -0.04 1.80 1.64 3d2dA1 ARG 221 HG2 -0.23 -0.13 -0.02 -0.04 1.67 1.25 3d2dA1 ARG 221 HG3 -0.48 0.02 -0.07 -0.04 1.67 1.10 3d2dA1 ARG 221 HD2 -0.34 0.24 0.16 -0.04 3.22 3.24 3d2dA1 ARG 221 HD3 -0.63 -0.14 -0.02 -0.04 3.22 2.39 3d2dA1 GLY 222 H -0.09 0.39 -0.32 -0.55 8.43 7.86 3d2dA1 GLY 222 HA2 0.04 -0.24 -0.44 -0.51 4.01 2.86 3d2dA1 GLY 222 HA3 -0.00 0.08 0.67 -0.51 4.01 4.25 3d2dA1 GLY 223 H -0.19 0.42 0.09 -0.55 8.43 8.20 3d2dA1 GLY 223 HA2 -0.36 0.01 0.48 -0.51 4.01 3.64 3d2dA1 GLY 223 HA3 -0.01 0.07 0.34 -0.51 4.01 3.91 3d2dA1 GLY 224 H 0.28 0.44 -0.23 -0.55 8.43 8.37 3d2dA1 GLY 224 HA2 0.20 -0.10 0.09 -0.51 4.01 3.70 3d2dA1 GLY 224 HA3 0.31 0.23 0.76 -0.51 4.01 4.79 3d2dA1 GLY 225 H 0.06 0.13 0.03 -0.55 8.43 8.11 3d2dA1 GLY 225 HA2 0.14 0.16 0.83 -0.51 4.01 4.63 3d2dA1 GLY 225 HA3 0.04 -0.05 0.27 -0.51 4.01 3.76 3d2dA1 GLY 226 H 0.00 0.12 0.13 -0.55 8.43 8.13 3d2dA1 GLY 226 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 3d2dA1 GLY 226 HA3 0.01 0.12 0.31 -0.51 4.01 3.94 3d2dA1 VAL 227 H -0.22 -0.20 -0.16 -0.55 8.24 7.10 3d2dA1 VAL 227 HA -0.26 0.43 0.79 -0.75 4.13 4.35 3d2dA1 VAL 227 HB -1.25 -0.02 -0.30 -0.04 2.12 0.51 3d2dA1 VAL 227 HG13 -1.60 0.04 -0.16 -0.04 0.97 -0.79 3d2dA1 VAL 227 HG23 -0.08 0.09 -0.31 -0.04 0.95 0.62 3d2dA1 TRP 228 H -0.27 -0.09 0.08 -0.55 7.97 7.14 3d2dA1 TRP 228 HA -0.01 0.27 0.60 -0.75 4.62 4.72 3d2dA1 TRP 228 HB2 -0.08 -0.04 -0.11 -0.04 3.23 2.96 3d2dA1 TRP 228 HB3 -0.03 0.02 -0.03 -0.04 3.23 3.15 3d2dA1 TRP 228 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.15 3d2dA1 TRP 228 HE1 -0.02 0.13 -0.37 -0.04 10.20 9.90 3d2dA1 TRP 228 HE3 0.01 0.01 -0.20 -0.04 7.59 7.37 3d2dA1 TRP 228 HZ2 -0.18 0.14 -0.05 -0.04 7.44 7.31 3d2dA1 TRP 228 HZ3 0.01 0.05 -0.08 -0.04 7.13 7.07 3d2dA1 TRP 228 HH2 -0.07 -0.00 0.00 -0.04 7.19 7.08 3d2dA1 GLY 229 H -0.43 -0.03 -0.01 -0.55 8.43 7.42 3d2dA1 GLY 229 HA2 -2.47 0.07 0.19 -0.51 4.01 1.29 3d2dA1 GLY 229 HA3 -0.41 0.21 0.50 -0.51 4.01 3.80 3d2dA1 ALA 230 H -0.29 0.72 0.18 -0.55 8.40 8.46 3d2dA1 ALA 230 HA -0.15 0.08 0.75 -0.75 4.34 4.26 3d2dA1 ALA 230 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 3d2dA1 ILE 231 H -0.13 0.19 0.12 -0.55 8.25 7.89 3d2dA1 ILE 231 HA -0.26 0.11 0.65 -0.75 4.18 3.92 3d2dA1 ILE 231 HB -0.30 -0.03 0.13 -0.04 1.89 1.64 3d2dA1 ILE 231 HG12 -0.13 -0.02 0.03 -0.04 1.49 1.34 3d2dA1 ILE 231 HG13 -0.49 0.10 -0.01 -0.04 1.21 0.78 3d2dA1 ILE 231 HG23 -1.56 -0.01 -0.27 -0.04 0.93 -0.94 3d2dA1 ILE 231 HD13 -0.40 -0.00 -0.15 -0.04 0.88 0.29 3d2dA1 TYR 232 H -0.04 0.76 0.45 -0.55 8.29 8.92 3d2dA1 TYR 232 HA -0.09 0.12 0.80 -0.75 4.56 4.63 3d2dA1 TYR 232 HB2 -0.07 -0.00 0.07 -0.04 3.06 3.02 3d2dA1 TYR 232 HB3 -0.09 0.09 0.13 -0.04 2.98 3.06 3d2dA1 TYR 232 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.01 3d2dA1 TYR 232 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.59 3d2dA1 ALA 233 H -0.25 0.30 0.24 -0.55 8.40 8.16 3d2dA1 ALA 233 HA -0.35 0.12 0.74 -0.75 4.34 4.10 3d2dA1 ALA 233 HB3 -0.38 0.01 -0.22 -0.04 1.41 0.78 3d2dA1 TRP 234 H 0.13 1.02 0.31 -0.55 7.97 8.88 3d2dA1 TRP 234 HA 0.01 0.14 1.03 -0.75 4.62 5.05 3d2dA1 TRP 234 HB2 -0.10 -0.05 0.06 -0.04 3.23 3.10 3d2dA1 TRP 234 HB3 -0.10 0.08 -0.01 -0.04 3.23 3.16 3d2dA1 TRP 234 HD1 -0.05 0.02 -0.26 -0.04 7.22 6.89 3d2dA1 TRP 234 HE1 -0.01 0.05 -0.30 -0.04 10.20 9.91 3d2dA1 TRP 234 HE3 -0.03 0.03 -0.04 -0.04 7.59 7.51 3d2dA1 TRP 234 HZ2 -0.00 0.12 -0.01 -0.04 7.44 7.51 3d2dA1 TRP 234 HZ3 -0.13 0.06 -0.22 -0.04 7.13 6.80 3d2dA1 TRP 234 HH2 -0.05 0.23 -0.08 -0.04 7.19 7.25 3d2dA1 LYS 235 H -0.14 0.80 0.32 -0.55 8.42 8.85 3d2dA1 LYS 235 HA -0.79 0.37 1.13 -0.75 4.32 4.27 3d2dA1 LYS 235 HB2 -3.00 -0.10 -0.14 -0.04 1.87 -1.40 3d2dA1 LYS 235 HB3 -0.71 -0.12 0.16 -0.04 1.79 1.08 3d2dA1 LYS 235 HG2 -0.58 0.07 -0.24 -0.04 1.46 0.67 3d2dA1 LYS 235 HG3 -1.52 -0.01 -0.17 -0.04 1.46 -0.29 3d2dA1 LYS 235 HD2 -0.44 -0.05 -0.12 -0.04 1.69 1.04 3d2dA1 LYS 235 HD3 -0.32 -0.00 -0.15 -0.04 1.68 1.17 3d2dA1 LYS 235 HE2 -0.20 0.05 -0.14 -0.04 2.99 2.66 3d2dA1 LYS 235 HE3 -0.14 -0.03 -0.14 -0.04 2.99 2.64 3d2dA1 ILE 236 H -0.29 0.52 0.22 -0.55 8.25 8.16 3d2dA1 ILE 236 HA -0.07 0.25 1.00 -0.75 4.18 4.61 3d2dA1 ILE 236 HB -0.26 0.22 -0.00 -0.04 1.89 1.81 3d2dA1 ILE 236 HG12 -0.34 0.00 0.04 -0.04 1.49 1.15 3d2dA1 ILE 236 HG13 -0.32 -0.03 -0.37 -0.04 1.21 0.45 3d2dA1 ILE 236 HG23 -0.36 -0.02 -0.15 -0.04 0.93 0.35 3d2dA1 ILE 236 HD13 -1.13 -0.01 -0.19 -0.04 0.88 -0.49 3d2dA1 LYS 237 H 0.03 0.74 0.36 -0.55 8.42 9.00 3d2dA1 LYS 237 HA -0.07 0.03 0.93 -0.75 4.32 4.46 3d2dA1 LYS 237 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 3d2dA1 LYS 237 HB3 -0.00 0.03 0.20 -0.04 1.79 1.97 3d2dA1 LYS 237 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.33 3d2dA1 LYS 237 HG3 -0.07 0.17 -0.14 -0.04 1.46 1.38 3d2dA1 LYS 237 HD2 -0.06 0.29 0.24 -0.04 1.69 2.13 3d2dA1 LYS 237 HD3 -0.04 -0.17 0.04 -0.04 1.68 1.47 3d2dA1 LYS 237 HE2 -0.03 0.12 0.09 -0.04 2.99 3.13 3d2dA1 LYS 237 HE3 -0.03 -0.14 0.04 -0.04 2.99 2.82 3d2dA1 LEU 238 H -0.08 0.50 0.37 -0.55 8.37 8.62 3d2dA1 LEU 238 HA -0.02 0.05 0.60 -0.75 4.35 4.23 3d2dA1 LEU 238 HB2 -0.08 0.13 -0.06 -0.04 1.64 1.58 3d2dA1 LEU 238 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.36 3d2dA1 LEU 238 HG -0.10 -0.09 -0.44 -0.04 1.64 0.96 3d2dA1 LEU 238 HD13 -0.07 -0.04 -0.26 -0.04 0.93 0.53 3d2dA1 LEU 238 HD23 -0.13 -0.00 -0.24 -0.04 0.89 0.48 3d2dA1 LEU 239 H -0.22 0.55 0.25 -0.55 8.37 8.40 3d2dA1 LEU 239 HA -0.31 0.24 0.79 -0.75 4.35 4.32 3d2dA1 LEU 239 HB2 -0.59 -0.16 -0.20 -0.04 1.64 0.66 3d2dA1 LEU 239 HB3 -1.42 0.09 -0.06 -0.04 1.64 0.20 3d2dA1 LEU 239 HG -0.26 0.06 -0.05 -0.04 1.64 1.34 3d2dA1 LEU 239 HD13 -0.77 -0.04 -0.07 -0.04 0.93 0.00 3d2dA1 LEU 239 HD23 -0.49 0.04 -0.16 -0.04 0.89 0.25 3d2dA1 PRO 240 HA -0.04 0.29 0.58 -0.51 4.44 4.76 3d2dA1 PRO 240 HB2 0.20 -0.02 0.00 -0.04 2.28 2.42 3d2dA1 PRO 240 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 3d2dA1 PRO 240 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 3d2dA1 PRO 240 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 3d2dA1 PRO 240 HD2 -0.06 0.09 0.18 -0.04 3.68 3.85 3d2dA1 PRO 240 HD3 -0.13 0.24 0.27 -0.04 3.65 3.99 3d2dA1 VAL 241 H -0.06 0.63 0.03 -0.55 8.24 8.29 3d2dA1 VAL 241 HA -0.02 0.15 0.47 -0.75 4.13 3.97 3d2dA1 VAL 241 HB -0.02 0.01 -0.10 -0.04 2.12 1.96 3d2dA1 VAL 241 HG13 -0.22 0.01 -0.39 -0.04 0.97 0.32 3d2dA1 VAL 241 HG23 -0.20 -0.01 -0.55 -0.04 0.95 0.14 3d2dA1 PRO 242 HA -0.16 0.02 0.45 -0.51 4.44 4.24 3d2dA1 PRO 242 HB2 -0.23 -0.04 -0.04 -0.04 2.28 1.92 3d2dA1 PRO 242 HB3 -0.30 0.02 0.09 -0.04 2.02 1.80 3d2dA1 PRO 242 HG2 -0.46 -0.00 -0.21 -0.04 2.03 1.32 3d2dA1 PRO 242 HG3 -0.75 0.16 -0.27 -0.04 2.03 1.13 3d2dA1 PRO 242 HD2 -1.41 0.10 0.12 -0.04 3.68 2.45 3d2dA1 PRO 242 HD3 -1.29 0.17 0.05 -0.04 3.65 2.53 3d2dA1 GLU 243 H -0.08 0.08 0.18 -0.55 8.60 8.24 3d2dA1 GLU 243 HA -0.01 0.35 0.53 -0.75 4.29 4.41 3d2dA1 GLU 243 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.06 3d2dA1 GLU 243 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 3d2dA1 GLU 243 HG2 -0.01 0.08 -0.07 -0.04 2.34 2.29 3d2dA1 GLU 243 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 3d2dA1 LYS 244 H -0.09 0.04 -0.50 -0.55 8.42 7.31 3d2dA1 LYS 244 HA -0.03 0.22 0.66 -0.75 4.32 4.42 3d2dA1 LYS 244 HB2 -0.06 -0.09 0.01 -0.04 1.87 1.69 3d2dA1 LYS 244 HB3 -0.04 -0.01 -0.08 -0.04 1.79 1.61 3d2dA1 LYS 244 HG2 -0.03 -0.06 -0.39 -0.04 1.46 0.94 3d2dA1 LYS 244 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.25 3d2dA1 LYS 244 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 3d2dA1 LYS 244 HD3 -0.01 0.27 0.02 -0.04 1.68 1.91 3d2dA1 LYS 244 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 3d2dA1 LYS 244 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3d2dA1 VAL 245 H -0.04 0.68 0.19 -0.55 8.24 8.52 3d2dA1 VAL 245 HA -0.27 0.21 0.94 -0.75 4.13 4.26 3d2dA1 VAL 245 HB -0.52 0.18 0.19 -0.04 2.12 1.92 3d2dA1 VAL 245 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 3d2dA1 VAL 245 HG23 0.10 -0.01 -0.26 -0.04 0.95 0.74 3d2dA1 THR 246 H -0.29 0.51 0.41 -0.55 8.28 8.37 3d2dA1 THR 246 HA -0.02 0.36 1.21 -0.75 4.39 5.18 3d2dA1 THR 246 HB 0.20 -0.05 0.01 -0.04 4.32 4.43 3d2dA1 THR 246 HG23 0.28 -0.00 -0.23 -0.04 1.22 1.23 3d2dA1 VAL 247 H -0.00 0.61 0.39 -0.55 8.24 8.69 3d2dA1 VAL 247 HA -0.07 0.26 0.83 -0.75 4.13 4.39 3d2dA1 VAL 247 HB 0.04 0.10 0.17 -0.04 2.12 2.39 3d2dA1 VAL 247 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.92 3d2dA1 VAL 247 HG23 -0.15 -0.01 -0.07 -0.04 0.95 0.68 3d2dA1 PHE 248 H -0.49 0.41 0.38 -0.55 8.34 8.08 3d2dA1 PHE 248 HA -0.02 0.21 0.61 -0.75 4.62 4.66 3d2dA1 PHE 248 HB2 -0.23 -0.01 -0.02 -0.04 3.15 2.86 3d2dA1 PHE 248 HB3 -0.32 0.04 -0.14 -0.04 3.06 2.60 3d2dA1 PHE 248 HD2 -0.24 0.04 -0.29 -0.04 7.28 6.75 3d2dA1 PHE 248 HE2 -0.12 0.01 -0.19 -0.04 7.38 7.03 3d2dA1 PHE 248 HZ -1.00 0.03 -0.10 -0.04 7.32 6.21 3d2dA1 ARG 249 H 0.22 0.24 0.08 -0.55 8.46 8.45 3d2dA1 ARG 249 HA 0.04 0.43 0.96 -0.75 4.34 5.01 3d2dA1 ARG 249 HB2 0.03 0.02 -0.06 -0.04 1.90 1.85 3d2dA1 ARG 249 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 3d2dA1 ARG 249 HG2 -0.08 -0.08 -0.12 -0.04 1.67 1.35 3d2dA1 ARG 249 HG3 -0.10 0.02 -0.07 -0.04 1.67 1.48 3d2dA1 ARG 249 HD2 -0.20 -0.02 -0.04 -0.04 3.22 2.92 3d2dA1 ARG 249 HD3 -0.26 0.10 -0.01 -0.04 3.22 3.01 3d2dA1 VAL 250 H 0.10 0.52 0.16 -0.55 8.24 8.47 3d2dA1 VAL 250 HA -0.00 0.17 0.96 -0.75 4.13 4.50 3d2dA1 VAL 250 HB -0.06 -0.01 0.13 -0.04 2.12 2.13 3d2dA1 VAL 250 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.67 3d2dA1 VAL 250 HG23 -0.07 -0.02 -0.10 -0.04 0.95 0.72 3d2dA1 THR 251 H -0.02 0.20 0.15 -0.55 8.28 8.07 3d2dA1 THR 251 HA 0.05 0.18 0.82 -0.75 4.39 4.69 3d2dA1 THR 251 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 3d2dA1 THR 251 HG23 0.09 -0.01 -0.32 -0.04 1.22 0.94 3d2dA1 LYS 252 H 0.03 0.68 0.29 -0.55 8.42 8.87 3d2dA1 LYS 252 HA -0.00 0.13 0.85 -0.75 4.32 4.55 3d2dA1 LYS 252 HB2 -0.03 -0.05 0.20 -0.04 1.87 1.96 3d2dA1 LYS 252 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.69 3d2dA1 LYS 252 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.28 3d2dA1 LYS 252 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.33 3d2dA1 LYS 252 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 3d2dA1 LYS 252 HD3 -0.09 0.09 -0.06 -0.04 1.68 1.58 3d2dA1 LYS 252 HE2 -0.03 -0.10 -0.04 -0.04 2.99 2.78 3d2dA1 LYS 252 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 3d2dA1 ASN 253 H 0.02 0.20 0.12 -0.55 8.53 8.32 3d2dA1 ASN 253 HA 0.09 0.27 1.01 -0.75 4.76 5.38 3d2dA1 ASN 253 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 3d2dA1 ASN 253 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 3d2dA1 ASN 253 HD21 0.01 0.01 -0.19 -0.04 7.03 6.82 3d2dA1 ASN 253 HD22 0.03 -0.04 -0.34 -0.04 7.74 7.36 3d2dA1 VAL 254 H 0.04 0.78 0.31 -0.55 8.24 8.82 3d2dA1 VAL 254 HA 0.02 0.18 0.94 -0.75 4.13 4.51 3d2dA1 VAL 254 HB 0.01 -0.18 0.13 -0.04 2.12 2.04 3d2dA1 VAL 254 HG13 0.00 0.01 -0.30 -0.04 0.97 0.65 3d2dA1 VAL 254 HG23 -0.01 0.07 -0.16 -0.04 0.95 0.81 3d2dA1 ALA 255 H 0.02 0.07 0.20 -0.55 8.40 8.14 3d2dA1 ALA 255 HA 0.01 0.31 0.83 -0.75 4.34 4.74 3d2dA1 ALA 255 HB3 0.02 -0.00 0.16 -0.04 1.41 1.55 3d2dA1 ILE 256 H -0.02 0.28 0.17 -0.55 8.25 8.14 3d2dA1 ILE 256 HA -0.07 0.12 0.26 -0.75 4.18 3.74 3d2dA1 ILE 256 HB -0.14 0.14 0.06 -0.04 1.89 1.91 3d2dA1 ILE 256 HG12 -0.58 -0.05 -0.12 -0.04 1.49 0.69 3d2dA1 ILE 256 HG13 -0.26 -0.02 0.04 -0.04 1.21 0.93 3d2dA1 ILE 256 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 3d2dA1 ILE 256 HD13 -0.68 0.08 -0.09 -0.04 0.88 0.15 3d2dA1 ASP 257 H 0.05 0.07 -0.23 -0.55 8.40 7.74 3d2dA1 ASP 257 HA 0.16 0.11 0.38 -0.75 4.63 4.52 3d2dA1 ASP 257 HB2 0.06 -0.06 0.09 -0.04 2.71 2.76 3d2dA1 ASP 257 HB3 0.07 0.07 -0.03 -0.04 2.70 2.77 3d2dA1 GLU 258 H 0.04 0.07 -0.13 -0.55 8.60 8.03 3d2dA1 GLU 258 HA 0.06 0.09 0.45 -0.75 4.29 4.13 3d2dA1 GLU 258 HB2 0.03 -0.02 0.10 -0.04 2.09 2.17 3d2dA1 GLU 258 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 3d2dA1 GLU 258 HG2 0.02 0.03 -0.22 -0.04 2.34 2.13 3d2dA1 GLU 258 HG3 0.05 0.01 0.02 -0.04 2.34 2.37 3d2dA1 ALA 259 H 0.01 0.49 -0.23 -0.55 8.40 8.12 3d2dA1 ALA 259 HA -0.02 0.05 0.30 -0.75 4.34 3.90 3d2dA1 ALA 259 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.29 3d2dA1 THR 260 H 0.05 0.61 -0.22 -0.55 8.28 8.18 3d2dA1 THR 260 HA 0.11 0.01 0.37 -0.75 4.39 4.12 3d2dA1 THR 260 HB 0.17 0.10 0.13 -0.04 4.32 4.68 3d2dA1 THR 260 HG23 0.22 -0.03 -0.08 -0.04 1.22 1.30 3d2dA1 SER 261 H 0.10 0.50 -0.10 -0.55 8.46 8.41 3d2dA1 SER 261 HA 0.15 -0.02 0.38 -0.75 4.49 4.24 3d2dA1 SER 261 HB2 0.09 0.14 0.18 -0.04 3.95 4.33 3d2dA1 SER 261 HB3 0.12 -0.02 -0.01 -0.04 3.93 3.97 3d2dA1 LEU 262 H 0.09 0.59 -0.26 -0.55 8.37 8.24 3d2dA1 LEU 262 HA 0.33 0.01 0.34 -0.75 4.35 4.29 3d2dA1 LEU 262 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 3d2dA1 LEU 262 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 3d2dA1 LEU 262 HG 0.08 0.17 -0.03 -0.04 1.64 1.82 3d2dA1 LEU 262 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 3d2dA1 LEU 262 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 3d2dA1 LEU 263 H -0.06 0.65 -0.05 -0.55 8.37 8.37 3d2dA1 LEU 263 HA -0.20 0.03 0.44 -0.75 4.35 3.86 3d2dA1 LEU 263 HB2 -0.51 0.06 0.15 -0.04 1.64 1.29 3d2dA1 LEU 263 HB3 -1.88 -0.05 -0.02 -0.04 1.64 -0.35 3d2dA1 LEU 263 HG -0.23 0.18 0.02 -0.04 1.64 1.56 3d2dA1 LEU 263 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.62 3d2dA1 LEU 263 HD23 -0.46 -0.02 -0.09 -0.04 0.89 0.29 3d2dA1 HIS 264 H 0.10 0.75 -0.10 -0.55 8.41 8.62 3d2dA1 HIS 264 HA 0.32 0.04 0.36 -0.75 4.63 4.59 3d2dA1 HIS 264 HB2 0.28 -0.08 0.08 -0.04 3.26 3.50 3d2dA1 HIS 264 HB3 0.16 0.09 0.10 -0.04 3.20 3.51 3d2dA1 HIS 264 HD2 0.19 0.03 -0.14 -0.04 6.97 7.01 3d2dA1 HIS 264 HE1 0.24 0.01 0.02 -0.04 7.75 7.98 3d2dA1 LYS 265 H 0.18 0.47 -0.21 -0.55 8.42 8.30 3d2dA1 LYS 265 HA 0.15 0.07 0.65 -0.75 4.32 4.43 3d2dA1 LYS 265 HB2 0.06 -0.02 0.11 -0.04 1.87 1.97 3d2dA1 LYS 265 HB3 0.00 0.11 0.13 -0.04 1.79 1.99 3d2dA1 LYS 265 HG2 -0.84 -0.01 -0.19 -0.04 1.46 0.38 3d2dA1 LYS 265 HG3 -0.19 -0.05 0.10 -0.04 1.46 1.28 3d2dA1 LYS 265 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 3d2dA1 LYS 265 HD3 -0.21 -0.06 0.00 -0.04 1.68 1.37 3d2dA1 LYS 265 HE2 -0.44 0.07 0.13 -0.04 2.99 2.70 3d2dA1 LYS 265 HE3 -0.18 -0.04 0.08 -0.04 2.99 2.81 3d2dA1 TRP 266 H 0.27 0.42 -0.27 -0.55 7.97 7.84 3d2dA1 TRP 266 HA 0.11 -0.02 0.37 -0.75 4.62 4.32 3d2dA1 TRP 266 HB2 0.29 0.04 0.07 -0.04 3.23 3.59 3d2dA1 TRP 266 HB3 -0.05 0.12 0.22 -0.04 3.23 3.47 3d2dA1 TRP 266 HD1 0.26 -0.04 -0.10 -0.04 7.22 7.30 3d2dA1 TRP 266 HE1 0.11 0.30 -0.28 -0.04 10.20 10.29 3d2dA1 TRP 266 HE3 -0.07 0.11 -0.06 -0.04 7.59 7.52 3d2dA1 TRP 266 HZ2 0.10 0.08 -0.10 -0.04 7.44 7.48 3d2dA1 TRP 266 HZ3 0.12 -0.02 -0.12 -0.04 7.13 7.06 3d2dA1 TRP 266 HH2 0.09 -0.03 -0.49 -0.04 7.19 6.72 3d2dA1 GLN 267 H 0.14 0.45 -0.21 -0.55 8.47 8.29 3d2dA1 GLN 267 HA -1.05 0.02 0.20 -0.75 4.36 2.78 3d2dA1 GLN 267 HB2 -0.25 -0.02 -0.01 -0.04 2.15 1.82 3d2dA1 GLN 267 HB3 0.32 0.00 0.06 -0.04 2.02 2.35 3d2dA1 GLN 267 HG2 -0.24 0.19 0.09 -0.04 2.40 2.40 3d2dA1 GLN 267 HG3 -1.32 -0.03 -0.05 -0.04 2.39 0.95 3d2dA1 GLN 267 HE21 -0.09 0.27 0.15 -0.04 6.97 7.26 3d2dA1 GLN 267 HE22 -0.54 0.11 0.14 -0.04 7.69 7.36 3d2dA1 PHE 268 H -0.33 0.22 -0.46 -0.55 8.34 7.21 3d2dA1 PHE 268 HA -0.15 0.08 0.53 -0.75 4.62 4.32 3d2dA1 PHE 268 HB2 -0.18 0.08 0.14 -0.04 3.15 3.16 3d2dA1 PHE 268 HB3 -0.13 -0.02 0.01 -0.04 3.06 2.88 3d2dA1 PHE 268 HD2 -0.16 0.03 0.07 -0.04 7.28 7.18 3d2dA1 PHE 268 HE2 -0.41 -0.02 0.00 -0.04 7.38 6.92 3d2dA1 PHE 268 HZ -0.06 -0.04 -0.02 -0.04 7.32 7.16 3d2dA1 VAL 269 H -0.10 0.50 0.05 -0.55 8.24 8.13 3d2dA1 VAL 269 HA -0.07 0.00 0.35 -0.75 4.13 3.66 3d2dA1 VAL 269 HB -0.12 0.03 0.15 -0.04 2.12 2.13 3d2dA1 VAL 269 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.90 3d2dA1 VAL 269 HG23 -0.37 0.04 -0.01 -0.04 0.95 0.57 3d2dA1 ALA 270 H -0.55 0.93 -0.01 -0.55 8.40 8.23 3d2dA1 ALA 270 HA -0.10 -0.07 0.32 -0.75 4.34 3.74 3d2dA1 ALA 270 HB3 -1.14 -0.02 0.05 -0.04 1.41 0.25 3d2dA1 GLU 271 H -0.33 0.39 -0.29 -0.55 8.60 7.83 3d2dA1 GLU 271 HA -0.04 0.17 0.39 -0.75 4.29 4.05 3d2dA1 GLU 271 HB2 -0.20 0.03 0.15 -0.04 2.09 2.03 3d2dA1 GLU 271 HB3 -0.09 -0.00 0.10 -0.04 1.99 1.95 3d2dA1 GLU 271 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 3d2dA1 GLU 271 HG3 -0.02 -0.11 0.11 -0.04 2.34 2.28 3d2dA1 GLU 272 H -0.07 0.47 -0.25 -0.55 8.60 8.20 3d2dA1 GLU 272 HA -0.00 0.10 0.80 -0.75 4.29 4.44 3d2dA1 GLU 272 HB2 -0.02 0.09 0.04 -0.04 2.09 2.16 3d2dA1 GLU 272 HB3 -0.01 -0.13 0.14 -0.04 1.99 1.95 3d2dA1 GLU 272 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 3d2dA1 GLU 272 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 3d2dA1 LEU 273 H -0.01 0.29 -0.27 -0.55 8.37 7.83 3d2dA1 LEU 273 HA -0.06 -0.07 0.51 -0.75 4.35 3.97 3d2dA1 LEU 273 HB2 0.08 0.23 0.05 -0.04 1.64 1.95 3d2dA1 LEU 273 HB3 0.13 -0.00 -0.01 -0.04 1.64 1.71 3d2dA1 LEU 273 HG 0.00 0.26 -0.08 -0.04 1.64 1.78 3d2dA1 LEU 273 HD13 0.31 -0.04 -0.17 -0.04 0.93 0.99 3d2dA1 LEU 273 HD23 -0.39 -0.05 -0.03 -0.04 0.89 0.38 3d2dA1 GLU 274 H 0.03 0.01 0.15 -0.55 8.60 8.24 3d2dA1 GLU 274 HA 0.07 0.13 0.61 -0.75 4.29 4.35 3d2dA1 GLU 274 HB2 0.33 -0.02 0.13 -0.04 2.09 2.49 3d2dA1 GLU 274 HB3 0.18 -0.12 0.07 -0.04 1.99 2.07 3d2dA1 GLU 274 HG2 0.03 0.06 0.07 -0.04 2.34 2.47 3d2dA1 GLU 274 HG3 0.10 -0.02 0.05 -0.04 2.34 2.42 3d2dA1 GLU 275 H 0.04 0.12 0.19 -0.55 8.60 8.41 3d2dA1 GLU 275 HA 0.01 0.21 0.30 -0.75 4.29 4.06 3d2dA1 GLU 275 HB2 -0.15 0.11 0.25 -0.04 2.09 2.25 3d2dA1 GLU 275 HB3 -0.05 -0.05 0.26 -0.04 1.99 2.10 3d2dA1 GLU 275 HG2 -0.03 -0.11 0.13 -0.04 2.34 2.28 3d2dA1 GLU 275 HG3 -0.13 0.00 -0.09 -0.04 2.34 2.08 3d2dA1 ASP 276 H 0.10 -0.04 -0.55 -0.55 8.40 7.36 3d2dA1 ASP 276 HA -0.07 0.13 0.54 -0.75 4.63 4.48 3d2dA1 ASP 276 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.66 3d2dA1 ASP 276 HB3 -0.13 -0.09 0.09 -0.04 2.70 2.52 3d2dA1 PHE 277 H 0.25 0.69 -0.38 -0.55 8.34 8.35 3d2dA1 PHE 277 HA 0.29 0.20 1.13 -0.75 4.62 5.48 3d2dA1 PHE 277 HB2 0.08 0.10 0.05 -0.04 3.15 3.33 3d2dA1 PHE 277 HB3 0.17 -0.02 -0.05 -0.04 3.06 3.12 3d2dA1 PHE 277 HD2 0.04 0.00 -0.08 -0.04 7.28 7.21 3d2dA1 PHE 277 HE2 -0.25 -0.03 -0.07 -0.04 7.38 6.98 3d2dA1 PHE 277 HZ -0.41 -0.02 -0.18 -0.04 7.32 6.67 3d2dA1 THR 278 H 0.42 0.65 0.38 -0.55 8.28 9.17 3d2dA1 THR 278 HA 0.24 0.20 0.68 -0.75 4.39 4.75 3d2dA1 THR 278 HB 0.23 -0.05 0.20 -0.04 4.32 4.65 3d2dA1 THR 278 HG23 0.11 -0.04 -0.07 -0.04 1.22 1.18 3d2dA1 LEU 279 H 0.28 0.29 0.12 -0.55 8.37 8.51 3d2dA1 LEU 279 HA 0.20 0.24 1.03 -0.75 4.35 5.06 3d2dA1 LEU 279 HB2 0.49 -0.03 -0.09 -0.04 1.64 1.97 3d2dA1 LEU 279 HB3 0.38 -0.01 0.13 -0.04 1.64 2.10 3d2dA1 LEU 279 HG 0.71 0.01 -0.24 -0.04 1.64 2.09 3d2dA1 LEU 279 HD13 0.13 0.02 -0.09 -0.04 0.93 0.95 3d2dA1 LEU 279 HD23 0.51 -0.02 -0.08 -0.04 0.89 1.26 3d2dA1 SER 280 H 0.12 0.78 0.37 -0.55 8.46 9.18 3d2dA1 SER 280 HA 0.42 0.25 1.10 -0.75 4.49 5.51 3d2dA1 SER 280 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 3d2dA1 SER 280 HB3 0.10 0.06 0.13 -0.04 3.93 4.18 3d2dA1 VAL 281 H -0.18 0.59 0.41 -0.55 8.24 8.51 3d2dA1 VAL 281 HA -0.20 0.38 1.18 -0.75 4.13 4.74 3d2dA1 VAL 281 HB -0.85 -0.07 0.07 -0.04 2.12 1.23 3d2dA1 VAL 281 HG13 -0.36 -0.01 -0.23 -0.04 0.97 0.33 3d2dA1 VAL 281 HG23 -0.87 0.01 -0.27 -0.04 0.95 -0.23 3d2dA1 LEU 282 H -0.13 0.63 0.32 -0.55 8.37 8.65 3d2dA1 LEU 282 HA -0.05 0.31 1.13 -0.75 4.35 4.98 3d2dA1 LEU 282 HB2 0.05 -0.06 0.24 -0.04 1.64 1.83 3d2dA1 LEU 282 HB3 0.11 0.04 0.05 -0.04 1.64 1.80 3d2dA1 LEU 282 HG -0.09 -0.05 -0.22 -0.04 1.64 1.24 3d2dA1 LEU 282 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.64 3d2dA1 LEU 282 HD23 0.08 0.02 0.01 -0.04 0.89 0.95 3d2dA1 GLY 283 H -0.18 0.66 0.31 -0.55 8.43 8.67 3d2dA1 GLY 283 HA2 -0.71 0.27 1.06 -0.51 4.01 4.12 3d2dA1 GLY 283 HA3 -0.35 -0.07 0.33 -0.51 4.01 3.41 3d2dA1 GLY 284 H -1.54 0.67 0.47 -0.55 8.43 7.47 3d2dA1 GLY 284 HA2 -0.30 0.13 0.66 -0.51 4.01 3.99 3d2dA1 GLY 284 HA3 -0.76 0.11 0.47 -0.51 4.01 3.32 3d2dA1 ALA 285 H 0.03 0.49 0.20 -0.55 8.40 8.57 3d2dA1 ALA 285 HA 0.07 0.08 0.77 -0.75 4.34 4.52 3d2dA1 ALA 285 HB3 -0.03 -0.02 -0.19 -0.04 1.41 1.13 3d2dA1 ASP 286 H 0.08 0.48 -0.03 -0.55 8.40 8.38 3d2dA1 ASP 286 HA 0.06 0.20 0.55 -0.75 4.63 4.68 3d2dA1 ASP 286 HB2 0.13 0.10 -0.20 -0.04 2.71 2.70 3d2dA1 ASP 286 HB3 0.08 -0.09 0.15 -0.04 2.70 2.80 3d2dA1 GLU 287 H 0.03 0.41 0.12 -0.55 8.60 8.62 3d2dA1 GLU 287 HA 0.02 0.06 0.37 -0.75 4.29 3.98 3d2dA1 GLU 287 HB2 0.02 -0.07 0.25 -0.04 2.09 2.25 3d2dA1 GLU 287 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 3d2dA1 GLU 287 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3d2dA1 GLU 287 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.11 3d2dA1 LYS 288 H 0.02 0.18 0.36 -0.55 8.42 8.44 3d2dA1 LYS 288 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 3d2dA1 LYS 288 HB2 0.03 0.04 0.27 -0.04 1.87 2.16 3d2dA1 LYS 288 HB3 0.02 -0.02 0.06 -0.04 1.79 1.82 3d2dA1 LYS 288 HG2 0.02 -0.02 0.08 -0.04 1.46 1.49 3d2dA1 LYS 288 HG3 0.02 0.00 0.14 -0.04 1.46 1.58 3d2dA1 LYS 288 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 3d2dA1 LYS 288 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3d2dA1 LYS 288 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 3d2dA1 LYS 288 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 3d2dA1 GLN 289 H 0.04 0.16 0.01 -0.55 8.47 8.14 3d2dA1 GLN 289 HA 0.03 0.14 0.53 -0.75 4.36 4.31 3d2dA1 GLN 289 HB2 0.09 -0.00 -0.12 -0.04 2.15 2.08 3d2dA1 GLN 289 HB3 0.05 0.05 -0.05 -0.04 2.02 2.03 3d2dA1 GLN 289 HG2 0.03 0.03 -0.05 -0.04 2.40 2.36 3d2dA1 GLN 289 HG3 0.03 -0.05 -0.11 -0.04 2.39 2.22 3d2dA1 GLN 289 HE21 0.02 0.02 0.05 -0.04 6.97 7.01 3d2dA1 GLN 289 HE22 0.02 0.00 0.01 -0.04 7.69 7.67 3d2dA1 VAL 290 H 0.03 0.82 0.38 -0.55 8.24 8.91 3d2dA1 VAL 290 HA -0.01 0.16 1.00 -0.75 4.13 4.53 3d2dA1 VAL 290 HB -0.03 -0.04 -0.10 -0.04 2.12 1.91 3d2dA1 VAL 290 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.59 3d2dA1 VAL 290 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.71 3d2dA1 TRP 291 H -0.19 0.67 0.26 -0.55 7.97 8.16 3d2dA1 TRP 291 HA -0.04 0.37 1.16 -0.75 4.62 5.35 3d2dA1 TRP 291 HB2 -0.06 -0.01 -0.08 -0.04 3.23 3.03 3d2dA1 TRP 291 HB3 -0.04 -0.05 -0.11 -0.04 3.23 2.98 3d2dA1 TRP 291 HD1 -0.03 -0.03 -0.25 -0.04 7.22 6.87 3d2dA1 TRP 291 HE1 -0.02 0.13 -0.08 -0.04 10.20 10.18 3d2dA1 TRP 291 HE3 -0.09 -0.05 -0.29 -0.04 7.59 7.12 3d2dA1 TRP 291 HZ2 -0.11 0.12 -0.08 -0.04 7.44 7.32 3d2dA1 TRP 291 HZ3 -0.15 -0.02 -0.05 -0.04 7.13 6.87 3d2dA1 TRP 291 HH2 -0.33 0.01 -0.16 -0.04 7.19 6.66 3d2dA1 LEU 292 H 0.07 0.57 0.29 -0.55 8.37 8.75 3d2dA1 LEU 292 HA -0.23 0.26 1.04 -0.75 4.35 4.66 3d2dA1 LEU 292 HB2 -0.08 -0.02 0.17 -0.04 1.64 1.67 3d2dA1 LEU 292 HB3 -0.15 0.02 -0.06 -0.04 1.64 1.40 3d2dA1 LEU 292 HG -0.15 -0.03 -0.27 -0.04 1.64 1.15 3d2dA1 LEU 292 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.71 3d2dA1 LEU 292 HD23 -0.28 0.02 -0.07 -0.04 0.89 0.52 3d2dA1 THR 293 H 0.04 0.88 0.30 -0.55 8.28 8.96 3d2dA1 THR 293 HA 0.07 0.12 0.78 -0.75 4.39 4.60 3d2dA1 THR 293 HB 0.16 0.01 0.23 -0.04 4.32 4.68 3d2dA1 THR 293 HG23 -0.04 -0.01 -0.32 -0.04 1.22 0.82 3d2dA1 MET 294 H -0.01 0.79 0.32 -0.55 8.47 9.03 3d2dA1 MET 294 HA -0.05 0.22 0.88 -0.75 4.52 4.82 3d2dA1 MET 294 HB2 0.08 -0.12 0.20 -0.04 2.15 2.27 3d2dA1 MET 294 HB3 0.11 -0.00 0.00 -0.04 2.03 2.09 3d2dA1 MET 294 HG2 -0.07 0.19 0.11 -0.04 2.63 2.82 3d2dA1 MET 294 HG3 -0.15 -0.05 0.01 -0.04 2.56 2.33 3d2dA1 MET 294 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.95 3d2dA1 LEU 295 H -0.05 0.80 0.35 -0.55 8.37 8.91 3d2dA1 LEU 295 HA -0.15 0.31 1.11 -0.75 4.35 4.87 3d2dA1 LEU 295 HB2 -0.10 -0.10 0.17 -0.04 1.64 1.57 3d2dA1 LEU 295 HB3 -0.16 0.01 0.03 -0.04 1.64 1.48 3d2dA1 LEU 295 HG -0.14 0.01 -0.21 -0.04 1.64 1.26 3d2dA1 LEU 295 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.47 3d2dA1 LEU 295 HD23 -0.16 0.03 -0.09 -0.04 0.89 0.63 3d2dA1 GLY 296 H -0.73 0.72 0.42 -0.55 8.43 8.29 3d2dA1 GLY 296 HA2 -0.34 0.33 1.14 -0.51 4.01 4.63 3d2dA1 GLY 296 HA3 -2.10 -0.07 0.35 -0.51 4.01 1.67 3d2dA1 PHE 297 H 0.17 0.76 0.43 -0.55 8.34 9.15 3d2dA1 PHE 297 HA 0.02 0.26 0.96 -0.75 4.62 5.10 3d2dA1 PHE 297 HB2 -0.02 -0.01 -0.06 -0.04 3.15 3.02 3d2dA1 PHE 297 HB3 0.05 0.02 0.14 -0.04 3.06 3.24 3d2dA1 PHE 297 HD2 0.11 0.01 -0.21 -0.04 7.28 7.15 3d2dA1 PHE 297 HE2 0.32 -0.03 -0.17 -0.04 7.38 7.46 3d2dA1 PHE 297 HZ 0.47 -0.03 -0.13 -0.04 7.32 7.60 3d2dA1 HIS 298 H -0.32 0.93 0.41 -0.55 8.41 8.88 3d2dA1 HIS 298 HA -0.25 0.35 1.19 -0.75 4.63 5.17 3d2dA1 HIS 298 HB2 0.08 -0.01 -0.00 -0.04 3.26 3.29 3d2dA1 HIS 298 HB3 -0.05 -0.03 0.14 -0.04 3.20 3.21 3d2dA1 HIS 298 HD2 -0.07 0.33 -0.50 -0.04 6.97 6.69 3d2dA1 HIS 298 HE1 -0.41 -0.00 -0.19 -0.04 7.75 7.11 3d2dA1 PHE 299 H -0.26 0.99 0.30 -0.55 8.34 8.82 3d2dA1 PHE 299 HA -0.32 0.06 0.55 -0.75 4.62 4.16 3d2dA1 PHE 299 HB2 -0.04 0.09 0.16 -0.04 3.15 3.32 3d2dA1 PHE 299 HB3 -0.25 -0.09 0.28 -0.04 3.06 2.96 3d2dA1 PHE 299 HD2 0.08 -0.05 0.06 -0.04 7.28 7.33 3d2dA1 PHE 299 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 3d2dA1 PHE 299 HZ 0.08 0.29 -0.14 -0.04 7.32 7.51 3d2dA1 GLY 300 H -0.88 0.60 -0.42 -0.55 8.43 7.18 3d2dA1 GLY 300 HA2 -0.38 0.10 0.44 -0.51 4.01 3.66 3d2dA1 GLY 300 HA3 -0.50 -0.03 0.36 -0.51 4.01 3.33 3d2dA1 LEU 301 H 0.02 0.07 0.11 -0.55 8.37 8.02 3d2dA1 LEU 301 HA -0.00 0.23 0.21 -0.75 4.35 4.03 3d2dA1 LEU 301 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 3d2dA1 LEU 301 HB3 0.01 -0.15 0.14 -0.04 1.64 1.60 3d2dA1 LEU 301 HG -0.03 0.03 0.07 -0.04 1.64 1.67 3d2dA1 LEU 301 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 3d2dA1 LEU 301 HD23 -0.04 0.05 -0.08 -0.04 0.89 0.78 3d2dA1 LYS 302 H 0.03 0.17 0.11 -0.55 8.42 8.17 3d2dA1 LYS 302 HA 0.11 0.16 0.25 -0.75 4.32 4.09 3d2dA1 LYS 302 HB2 0.05 0.07 0.01 -0.04 1.87 1.95 3d2dA1 LYS 302 HB3 0.01 -0.06 0.11 -0.04 1.79 1.80 3d2dA1 LYS 302 HG2 -0.06 -0.05 -0.25 -0.04 1.46 1.06 3d2dA1 LYS 302 HG3 0.07 0.02 -0.10 -0.04 1.46 1.41 3d2dA1 LYS 302 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.61 3d2dA1 LYS 302 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 3d2dA1 LYS 302 HE2 0.02 -0.18 0.02 -0.04 2.99 2.80 3d2dA1 LYS 302 HE3 0.15 0.15 0.10 -0.04 2.99 3.35 3d2dA1 THR 303 H -0.01 0.10 -0.03 -0.55 8.28 7.79 3d2dA1 THR 303 HA -0.09 0.11 0.32 -0.75 4.39 3.98 3d2dA1 THR 303 HB -0.03 0.07 -0.01 -0.04 4.32 4.31 3d2dA1 THR 303 HG23 -0.03 0.01 0.03 -0.04 1.22 1.20 3d2dA1 VAL 304 H 0.02 0.05 -0.35 -0.55 8.24 7.40 3d2dA1 VAL 304 HA -0.02 0.09 0.41 -0.75 4.13 3.86 3d2dA1 VAL 304 HB 0.11 0.07 -0.04 -0.04 2.12 2.21 3d2dA1 VAL 304 HG13 0.04 0.02 -0.18 -0.04 0.97 0.82 3d2dA1 VAL 304 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 3d2dA1 ALA 305 H -0.01 0.35 -0.31 -0.55 8.40 7.89 3d2dA1 ALA 305 HA 0.06 0.04 0.30 -0.75 4.34 3.99 3d2dA1 ALA 305 HB3 0.33 0.04 -0.01 -0.04 1.41 1.74 3d2dA1 LYS 306 H -0.20 0.64 -0.13 -0.55 8.42 8.17 3d2dA1 LYS 306 HA -0.28 0.04 0.29 -0.75 4.32 3.62 3d2dA1 LYS 306 HB2 -1.17 0.03 -0.01 -0.04 1.87 0.68 3d2dA1 LYS 306 HB3 -0.34 0.02 0.03 -0.04 1.79 1.46 3d2dA1 LYS 306 HG2 -0.18 0.01 -0.23 -0.04 1.46 1.02 3d2dA1 LYS 306 HG3 -0.42 0.02 -0.15 -0.04 1.46 0.87 3d2dA1 LYS 306 HD2 -0.36 0.01 -0.19 -0.04 1.69 1.12 3d2dA1 LYS 306 HD3 -0.20 -0.01 -0.09 -0.04 1.68 1.34 3d2dA1 LYS 306 HE2 0.03 0.09 -0.21 -0.04 2.99 2.86 3d2dA1 LYS 306 HE3 -0.02 -0.18 -0.04 -0.04 2.99 2.71 3d2dA1 SER 307 H -0.10 0.62 -0.15 -0.55 8.46 8.29 3d2dA1 SER 307 HA -0.05 -0.00 0.37 -0.75 4.49 4.05 3d2dA1 SER 307 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 3d2dA1 SER 307 HB3 -0.05 0.08 0.17 -0.04 3.93 4.09 3d2dA1 THR 308 H -0.12 0.48 -0.43 -0.55 8.28 7.66 3d2dA1 THR 308 HA -0.22 0.01 0.31 -0.75 4.39 3.73 3d2dA1 THR 308 HB -0.65 0.17 0.13 -0.04 4.32 3.93 3d2dA1 THR 308 HG23 -1.10 -0.02 -0.12 -0.04 1.22 -0.06 3d2dA1 PHE 309 H -0.03 0.45 -0.09 -0.55 8.34 8.12 3d2dA1 PHE 309 HA 0.09 -0.04 0.45 -0.75 4.62 4.37 3d2dA1 PHE 309 HB2 0.18 0.06 0.00 -0.04 3.15 3.36 3d2dA1 PHE 309 HB3 0.11 0.01 -0.05 -0.04 3.06 3.09 3d2dA1 PHE 309 HD2 0.38 0.01 -0.08 -0.04 7.28 7.54 3d2dA1 PHE 309 HE2 0.47 -0.01 -0.13 -0.04 7.38 7.67 3d2dA1 PHE 309 HZ 0.42 0.04 -0.14 -0.04 7.32 7.59 3d2dA1 ASP 310 H 0.11 0.67 -0.23 -0.55 8.40 8.41 3d2dA1 ASP 310 HA 0.09 -0.01 0.34 -0.75 4.63 4.30 3d2dA1 ASP 310 HB2 0.01 0.13 0.11 -0.04 2.71 2.92 3d2dA1 ASP 310 HB3 0.02 -0.06 -0.07 -0.04 2.70 2.54 3d2dA1 LEU 311 H 0.01 0.29 -0.53 -0.55 8.37 7.59 3d2dA1 LEU 311 HA 0.01 0.06 0.59 -0.75 4.35 4.26 3d2dA1 LEU 311 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 3d2dA1 LEU 311 HB3 -0.06 0.04 0.19 -0.04 1.64 1.77 3d2dA1 LEU 311 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 3d2dA1 LEU 311 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 3d2dA1 LEU 311 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 3d2dA1 LEU 312 H -0.02 0.75 0.21 -0.55 8.37 8.77 3d2dA1 LEU 312 HA -0.02 0.03 0.36 -0.75 4.35 3.97 3d2dA1 LEU 312 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 3d2dA1 LEU 312 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 3d2dA1 LEU 312 HG -0.18 0.18 0.13 -0.04 1.64 1.73 3d2dA1 LEU 312 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.64 3d2dA1 LEU 312 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 3d2dA1 PHE 313 H 0.29 0.31 -0.06 -0.55 8.34 8.33 3d2dA1 PHE 313 HA 0.10 0.18 0.96 -0.75 4.62 5.10 3d2dA1 PHE 313 HB2 0.28 -0.02 -0.08 -0.04 3.15 3.29 3d2dA1 PHE 313 HB3 0.21 -0.05 0.18 -0.04 3.06 3.37 3d2dA1 PHE 313 HD2 0.16 -0.09 -0.08 -0.04 7.28 7.24 3d2dA1 PHE 313 HE2 0.23 -0.02 -0.06 -0.04 7.38 7.49 3d2dA1 PHE 313 HZ 0.15 0.21 0.04 -0.04 7.32 7.68 3d2dA1 PRO 314 HA 0.12 0.05 0.42 -0.51 4.44 4.51 3d2dA1 PRO 314 HB2 0.08 -0.08 -0.02 -0.04 2.28 2.22 3d2dA1 PRO 314 HB3 0.08 0.26 0.14 -0.04 2.02 2.46 3d2dA1 PRO 314 HG2 0.11 -0.11 -0.00 -0.04 2.03 1.99 3d2dA1 PRO 314 HG3 0.07 0.08 0.02 -0.04 2.03 2.15 3d2dA1 PRO 314 HD2 0.14 0.25 -0.36 -0.04 3.68 3.67 3d2dA1 PRO 314 HD3 0.11 0.33 -0.64 -0.04 3.65 3.42 3d2dA1 GLU 315 H 0.36 0.14 -0.44 -0.55 8.60 8.12 3d2dA1 GLU 315 HA 0.11 0.09 0.32 -0.75 4.29 4.05 3d2dA1 GLU 315 HB2 0.53 0.02 -0.03 -0.04 2.09 2.57 3d2dA1 GLU 315 HB3 0.22 -0.01 -0.04 -0.04 1.99 2.11 3d2dA1 GLU 315 HG2 0.16 -0.01 -0.03 -0.04 2.34 2.41 3d2dA1 GLU 315 HG3 0.12 -0.00 -0.02 -0.04 2.34 2.39 3d2dA1 LEU 316 H -0.06 0.40 -0.36 -0.55 8.37 7.80 3d2dA1 LEU 316 HA -0.26 0.05 0.36 -0.75 4.35 3.74 3d2dA1 LEU 316 HB2 -0.31 0.14 0.05 -0.04 1.64 1.48 3d2dA1 LEU 316 HB3 -0.36 -0.05 -0.04 -0.04 1.64 1.15 3d2dA1 LEU 316 HG -1.90 0.01 0.00 -0.04 1.64 -0.29 3d2dA1 LEU 316 HD13 -0.50 -0.00 -0.04 -0.04 0.93 0.35 3d2dA1 LEU 316 HD23 -0.55 -0.00 -0.06 -0.04 0.89 0.24 3d2dA1 GLY 317 H -0.03 0.36 -0.44 -0.55 8.43 7.78 3d2dA1 GLY 317 HA2 -0.01 0.07 0.23 -0.51 4.01 3.79 3d2dA1 GLY 317 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 3d2dA1 LEU 318 H -0.12 0.02 -0.39 -0.55 8.37 7.33 3d2dA1 LEU 318 HA -0.17 0.05 0.43 -0.75 4.35 3.91 3d2dA1 LEU 318 HB2 -0.15 -0.01 -0.08 -0.04 1.64 1.35 3d2dA1 LEU 318 HB3 -0.55 -0.00 -0.08 -0.04 1.64 0.97 3d2dA1 LEU 318 HG -0.38 -0.05 -0.14 -0.04 1.64 1.03 3d2dA1 LEU 318 HD13 -1.34 -0.00 -0.11 -0.04 0.93 -0.56 3d2dA1 LEU 318 HD23 -0.38 0.03 -0.12 -0.04 0.89 0.38 3d2dA1 VAL 319 H -0.03 0.09 0.15 -0.55 8.24 7.90 3d2dA1 VAL 319 HA 0.07 0.28 0.85 -0.75 4.13 4.57 3d2dA1 VAL 319 HB 0.03 -0.12 0.14 -0.04 2.12 2.13 3d2dA1 VAL 319 HG13 0.00 0.09 -0.10 -0.04 0.97 0.92 3d2dA1 VAL 319 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 3d2dA1 GLU 320 H 0.05 0.19 0.13 -0.55 8.60 8.43 3d2dA1 GLU 320 HA 0.06 0.08 0.33 -0.75 4.29 4.01 3d2dA1 GLU 320 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 3d2dA1 GLU 320 HB3 0.02 -0.03 0.13 -0.04 1.99 2.08 3d2dA1 GLU 320 HG2 0.03 0.05 -0.22 -0.04 2.34 2.16 3d2dA1 GLU 320 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 3d2dA1 GLU 321 H 0.05 0.04 -0.17 -0.55 8.60 7.98 3d2dA1 GLU 321 HA 0.05 0.11 0.33 -0.75 4.29 4.04 3d2dA1 GLU 321 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 3d2dA1 GLU 321 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 3d2dA1 GLU 321 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3d2dA1 GLU 321 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 3d2dA1 ASP 322 H 0.08 0.21 -0.53 -0.55 8.40 7.61 3d2dA1 ASP 322 HA -0.00 0.08 0.43 -0.75 4.63 4.38 3d2dA1 ASP 322 HB2 -0.20 0.19 0.10 -0.04 2.71 2.77 3d2dA1 ASP 322 HB3 -0.29 -0.03 -0.03 -0.04 2.70 2.31 3d2dA1 TYR 323 H 0.36 0.25 -0.15 -0.55 8.29 8.21 3d2dA1 TYR 323 HA 0.18 0.15 0.58 -0.75 4.56 4.72 3d2dA1 TYR 323 HB2 0.05 0.04 0.10 -0.04 3.06 3.20 3d2dA1 TYR 323 HB3 0.12 -0.07 -0.09 -0.04 2.98 2.89 3d2dA1 TYR 323 HD2 0.15 0.10 -0.10 -0.04 7.15 7.26 3d2dA1 TYR 323 HE2 0.19 0.03 -0.44 -0.04 6.85 6.59 3d2dA1 LEU 324 H 0.06 0.76 0.41 -0.55 8.37 9.05 3d2dA1 LEU 324 HA 0.00 0.13 1.00 -0.75 4.35 4.73 3d2dA1 LEU 324 HB2 -0.31 0.04 0.16 -0.04 1.64 1.49 3d2dA1 LEU 324 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.36 3d2dA1 LEU 324 HG -0.07 -0.02 -0.00 -0.04 1.64 1.51 3d2dA1 LEU 324 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.55 3d2dA1 LEU 324 HD23 -0.39 -0.02 -0.02 -0.04 0.89 0.42 3d2dA1 GLU 325 H -0.00 0.14 0.17 -0.55 8.60 8.36 3d2dA1 GLU 325 HA -0.01 0.33 1.00 -0.75 4.29 4.85 3d2dA1 GLU 325 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 3d2dA1 GLU 325 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 3d2dA1 GLU 325 HG2 0.00 0.14 -0.10 -0.04 2.34 2.34 3d2dA1 GLU 325 HG3 0.03 -0.05 -0.05 -0.04 2.34 2.24 3d2dA1 MET 326 H -0.03 0.78 0.38 -0.55 8.47 9.05 3d2dA1 MET 326 HA -0.01 0.03 0.54 -0.75 4.52 4.32 3d2dA1 MET 326 HB2 -0.01 -0.17 0.10 -0.04 2.15 2.03 3d2dA1 MET 326 HB3 -0.05 0.16 -0.20 -0.04 2.03 1.89 3d2dA1 MET 326 HG2 -0.06 0.07 -0.28 -0.04 2.63 2.32 3d2dA1 MET 326 HG3 -0.00 0.13 -0.34 -0.04 2.56 2.30 3d2dA1 MET 326 HE3 -0.43 0.01 -0.20 -0.04 2.10 1.43 3d2dA1 SER 327 H 0.02 0.06 0.19 -0.55 8.46 8.18 3d2dA1 SER 327 HA 0.05 0.38 0.55 -0.75 4.49 4.72 3d2dA1 SER 327 HB2 0.09 0.08 0.23 -0.04 3.95 4.31 3d2dA1 SER 327 HB3 0.04 0.10 0.23 -0.04 3.93 4.26 3d2dA1 TRP 328 H 0.26 0.35 0.13 -0.55 7.97 8.16 3d2dA1 TRP 328 HA 0.11 0.10 0.34 -0.75 4.62 4.42 3d2dA1 TRP 328 HB2 0.01 0.12 -0.01 -0.04 3.23 3.30 3d2dA1 TRP 328 HB3 -0.04 0.07 0.04 -0.04 3.23 3.25 3d2dA1 TRP 328 HD1 0.16 0.03 -0.08 -0.04 7.22 7.29 3d2dA1 TRP 328 HE1 -1.31 0.03 -0.09 -0.04 10.20 8.79 3d2dA1 TRP 328 HE3 -0.09 -0.01 -0.07 -0.04 7.59 7.39 3d2dA1 TRP 328 HZ2 -1.01 0.27 0.04 -0.04 7.44 6.70 3d2dA1 TRP 328 HZ3 -0.02 0.10 0.02 -0.04 7.13 7.19 3d2dA1 TRP 328 HH2 0.12 -0.00 -0.04 -0.04 7.19 7.23 3d2dA1 GLY 329 H 0.20 0.15 -0.15 -0.55 8.43 8.08 3d2dA1 GLY 329 HA2 -0.68 0.12 0.38 -0.51 4.01 3.32 3d2dA1 GLY 329 HA3 -0.04 0.07 0.26 -0.51 4.01 3.79 3d2dA1 GLU 330 H -0.00 0.06 -0.20 -0.55 8.60 7.92 3d2dA1 GLU 330 HA 0.03 -0.02 0.33 -0.75 4.29 3.87 3d2dA1 GLU 330 HB2 0.01 0.06 0.08 -0.04 2.09 2.21 3d2dA1 GLU 330 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 3d2dA1 GLU 330 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 3d2dA1 GLU 330 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 3d2dA1 SER 331 H -0.04 0.40 -0.66 -0.55 8.46 7.60 3d2dA1 SER 331 HA 0.09 0.04 0.30 -0.75 4.49 4.17 3d2dA1 SER 331 HB2 0.25 -0.02 -0.09 -0.04 3.95 4.05 3d2dA1 SER 331 HB3 0.10 0.08 -0.14 -0.04 3.93 3.94 3d2dA1 PHE 332 H -0.18 0.51 -0.03 -0.55 8.34 8.09 3d2dA1 PHE 332 HA -0.20 0.06 0.54 -0.75 4.62 4.26 3d2dA1 PHE 332 HB2 -1.01 0.08 0.12 -0.04 3.15 2.30 3d2dA1 PHE 332 HB3 -0.55 -0.00 -0.03 -0.04 3.06 2.43 3d2dA1 PHE 332 HD2 -0.85 -0.01 -0.11 -0.04 7.28 6.27 3d2dA1 PHE 332 HE2 -0.32 0.02 -0.07 -0.04 7.38 6.97 3d2dA1 PHE 332 HZ -0.08 -0.14 -0.06 -0.04 7.32 7.00 3d2dA1 ALA 333 H -0.00 0.40 -0.31 -0.55 8.40 7.94 3d2dA1 ALA 333 HA 0.11 0.09 0.51 -0.75 4.34 4.29 3d2dA1 ALA 333 HB3 0.08 0.01 -0.14 -0.04 1.41 1.31 3d2dA1 TYR 334 H 0.17 0.66 -0.07 -0.55 8.29 8.50 3d2dA1 TYR 334 HA 0.01 0.13 0.36 -0.75 4.56 4.30 3d2dA1 TYR 334 HB2 0.01 0.04 0.09 -0.04 3.06 3.15 3d2dA1 TYR 334 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 3d2dA1 TYR 334 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.96 3d2dA1 TYR 334 HE2 -0.01 -0.06 -0.10 -0.04 6.85 6.65 3d2dA1 LEU 335 H 0.10 0.63 -0.21 -0.55 8.37 8.34 3d2dA1 LEU 335 HA -0.09 0.03 0.34 -0.75 4.35 3.87 3d2dA1 LEU 335 HB2 -0.16 0.03 0.13 -0.04 1.64 1.60 3d2dA1 LEU 335 HB3 -0.21 -0.08 -0.03 -0.04 1.64 1.28 3d2dA1 LEU 335 HG 0.11 0.12 0.06 -0.04 1.64 1.89 3d2dA1 LEU 335 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.65 3d2dA1 LEU 335 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 3d2dA1 ALA 336 H 0.03 0.33 -0.42 -0.55 8.40 7.80 3d2dA1 ALA 336 HA 0.23 -0.01 0.44 -0.75 4.34 4.25 3d2dA1 ALA 336 HB3 0.25 0.01 0.19 -0.04 1.41 1.82 3d2dA1 GLY 337 H -0.08 0.37 -0.80 -0.55 8.43 7.37 3d2dA1 GLY 337 HA2 -0.17 0.06 0.25 -0.51 4.01 3.64 3d2dA1 GLY 337 HA3 -0.02 0.02 0.44 -0.51 4.01 3.95 3d2dA1 LEU 338 H 0.07 0.58 -0.11 -0.55 8.37 8.37 3d2dA1 LEU 338 HA 0.01 0.10 0.55 -0.75 4.35 4.26 3d2dA1 LEU 338 HB2 0.11 0.03 -0.08 -0.04 1.64 1.66 3d2dA1 LEU 338 HB3 0.06 -0.18 -0.04 -0.04 1.64 1.44 3d2dA1 LEU 338 HG 0.36 0.10 -0.16 -0.04 1.64 1.89 3d2dA1 LEU 338 HD13 0.22 -0.06 -0.23 -0.04 0.93 0.82 3d2dA1 LEU 338 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 3d2dA1 GLU 339 H -0.01 0.10 0.12 -0.55 8.60 8.25 3d2dA1 GLU 339 HA -0.00 0.16 0.46 -0.75 4.29 4.15 3d2dA1 GLU 339 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.04 3d2dA1 GLU 339 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 3d2dA1 GLU 339 HG2 -0.04 0.05 0.07 -0.04 2.34 2.37 3d2dA1 GLU 339 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 3d2dA1 THR 340 H 0.03 0.13 -0.04 -0.55 8.28 7.86 3d2dA1 THR 340 HA 0.06 0.28 0.76 -0.75 4.39 4.73 3d2dA1 THR 340 HB 0.05 -0.09 0.08 -0.04 4.32 4.32 3d2dA1 THR 340 HG23 0.03 0.04 -0.26 -0.04 1.22 0.98 3d2dA1 VAL 341 H 0.08 0.22 0.10 -0.55 8.24 8.09 3d2dA1 VAL 341 HA 0.11 0.15 0.38 -0.75 4.13 4.01 3d2dA1 VAL 341 HB 0.13 0.01 0.05 -0.04 2.12 2.27 3d2dA1 VAL 341 HG13 0.22 0.03 -0.16 -0.04 0.97 1.01 3d2dA1 VAL 341 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 3d2dA1 SER 342 H 0.10 0.09 -0.20 -0.55 8.46 7.90 3d2dA1 SER 342 HA -0.03 0.12 0.33 -0.75 4.49 4.16 3d2dA1 SER 342 HB2 0.03 -0.04 -0.01 -0.04 3.95 3.90 3d2dA1 SER 342 HB3 -0.03 0.06 -0.07 -0.04 3.93 3.85 3d2dA1 GLN 343 H 0.03 0.23 -0.58 -0.55 8.47 7.60 3d2dA1 GLN 343 HA -0.03 0.09 0.39 -0.75 4.36 4.05 3d2dA1 GLN 343 HB2 0.02 0.11 0.08 -0.04 2.15 2.32 3d2dA1 GLN 343 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 3d2dA1 GLN 343 HG2 -0.03 0.05 -0.02 -0.04 2.40 2.37 3d2dA1 GLN 343 HG3 -0.01 -0.09 -0.05 -0.04 2.39 2.21 3d2dA1 GLN 343 HE21 -0.05 0.06 0.01 -0.04 6.97 6.95 3d2dA1 GLN 343 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.61 3d2dA1 LEU 344 H 0.06 0.45 -0.39 -0.55 8.37 7.94 3d2dA1 LEU 344 HA 0.12 0.07 0.50 -0.75 4.35 4.29 3d2dA1 LEU 344 HB2 0.20 0.15 0.05 -0.04 1.64 2.00 3d2dA1 LEU 344 HB3 0.20 0.08 0.02 -0.04 1.64 1.90 3d2dA1 LEU 344 HG 0.13 -0.03 0.03 -0.04 1.64 1.73 3d2dA1 LEU 344 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.92 3d2dA1 LEU 344 HD23 0.20 -0.00 -0.10 -0.04 0.89 0.95 3d2dA1 ASN 345 H -0.20 0.36 -0.44 -0.55 8.53 7.70 3d2dA1 ASN 345 HA -0.11 0.06 0.32 -0.75 4.76 4.27 3d2dA1 ASN 345 HB2 -1.23 -0.04 0.03 -0.04 2.88 1.60 3d2dA1 ASN 345 HB3 -0.46 0.05 0.02 -0.04 2.79 2.36 3d2dA1 ASN 345 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 3d2dA1 ASN 345 HD22 -0.42 -0.01 0.01 -0.04 7.74 7.27 3d2dA1 ASN 346 H -0.05 0.34 -0.74 -0.55 8.53 7.53 3d2dA1 ASN 346 HA -0.05 0.10 0.85 -0.75 4.76 4.91 3d2dA1 ASN 346 HB2 -0.04 -0.00 -0.01 -0.04 2.88 2.78 3d2dA1 ASN 346 HB3 -0.02 0.14 0.15 -0.04 2.79 3.02 3d2dA1 ASN 346 HD21 0.02 0.03 -0.10 -0.04 7.03 6.93 3d2dA1 ASN 346 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.64 3d2dA1 ARG 347 H -0.16 0.20 0.07 -0.55 8.46 8.02 3d2dA1 ARG 347 HA -0.11 0.18 0.42 -0.75 4.34 4.08 3d2dA1 ARG 347 HB2 -0.34 0.05 0.14 -0.04 1.90 1.71 3d2dA1 ARG 347 HB3 -0.23 -0.03 0.04 -0.04 1.80 1.55 3d2dA1 ARG 347 HG2 -0.43 -0.00 0.04 -0.04 1.67 1.23 3d2dA1 ARG 347 HG3 -1.67 0.02 -0.18 -0.04 1.67 -0.21 3d2dA1 ARG 347 HD2 -0.60 -0.02 -0.05 -0.04 3.22 2.51 3d2dA1 ARG 347 HD3 -0.79 0.05 -0.05 -0.04 3.22 2.39 3d2dA1 PHE 348 H -0.00 0.01 -0.34 -0.55 8.34 7.46 3d2dA1 PHE 348 HA 0.02 0.33 0.83 -0.75 4.62 5.05 3d2dA1 PHE 348 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 3d2dA1 PHE 348 HB3 -0.01 0.04 0.16 -0.04 3.06 3.20 3d2dA1 PHE 348 HD2 0.00 0.07 -0.02 -0.04 7.28 7.30 3d2dA1 PHE 348 HE2 0.02 0.01 -0.09 -0.04 7.38 7.29 3d2dA1 PHE 348 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.23 3d2dA1 LEU 349 H 0.05 0.25 -0.41 -0.55 8.37 7.71 3d2dA1 LEU 349 HA -0.02 0.10 0.72 -0.75 4.35 4.39 3d2dA1 LEU 349 HB2 -0.06 0.14 0.09 -0.04 1.64 1.76 3d2dA1 LEU 349 HB3 -0.33 0.06 -0.03 -0.04 1.64 1.30 3d2dA1 LEU 349 HG -0.03 -0.10 -0.07 -0.04 1.64 1.39 3d2dA1 LEU 349 HD13 -0.10 0.03 0.02 -0.04 0.93 0.83 3d2dA1 LEU 349 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 3d2dA1 LYS 350 H 0.02 0.23 0.03 -0.55 8.42 8.13 3d2dA1 LYS 350 HA 0.14 0.04 0.42 -0.75 4.32 4.17 3d2dA1 LYS 350 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 3d2dA1 LYS 350 HB3 0.06 -0.20 0.06 -0.04 1.79 1.66 3d2dA1 LYS 350 HG2 0.04 0.09 0.06 -0.04 1.46 1.61 3d2dA1 LYS 350 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 3d2dA1 LYS 350 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 3d2dA1 LYS 350 HD3 0.09 -0.01 -0.12 -0.04 1.68 1.60 3d2dA1 LYS 350 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 3d2dA1 LYS 350 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3d2dA1 PHE 351 H 0.33 0.09 0.17 -0.55 8.34 8.38 3d2dA1 PHE 351 HA 0.05 0.26 0.67 -0.75 4.62 4.84 3d2dA1 PHE 351 HB2 0.08 -0.09 0.11 -0.04 3.15 3.21 3d2dA1 PHE 351 HB3 0.15 0.05 0.12 -0.04 3.06 3.33 3d2dA1 PHE 351 HD2 0.13 0.03 0.05 -0.04 7.28 7.45 3d2dA1 PHE 351 HE2 0.07 0.09 -0.05 -0.04 7.38 7.45 3d2dA1 PHE 351 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 3d2dA1 ASP 352 H 0.11 -0.16 -0.10 -0.55 8.40 7.70 3d2dA1 ASP 352 HA 0.04 0.22 0.49 -0.75 4.63 4.62 3d2dA1 ASP 352 HB2 0.09 -0.02 -0.11 -0.04 2.71 2.64 3d2dA1 ASP 352 HB3 0.04 -0.21 0.00 -0.04 2.70 2.49 3d2dA1 GLU 353 H 0.06 0.05 0.11 -0.55 8.60 8.28 3d2dA1 GLU 353 HA 0.02 0.06 0.30 -0.75 4.29 3.92 3d2dA1 GLU 353 HB2 -0.00 -0.01 -0.33 -0.04 2.09 1.70 3d2dA1 GLU 353 HB3 -0.01 0.10 0.27 -0.04 1.99 2.31 3d2dA1 GLU 353 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 3d2dA1 GLU 353 HG3 -0.00 -0.02 0.16 -0.04 2.34 2.44 3d2dA1 ARG 354 H 0.02 -0.01 -0.34 -0.55 8.46 7.58 3d2dA1 ARG 354 HA -0.10 0.13 0.93 -0.75 4.34 4.54 3d2dA1 ARG 354 HB2 -0.02 -0.06 -0.02 -0.04 1.90 1.75 3d2dA1 ARG 354 HB3 -0.15 0.11 -0.00 -0.04 1.80 1.71 3d2dA1 ARG 354 HG2 -0.04 -0.03 -0.16 -0.04 1.67 1.39 3d2dA1 ARG 354 HG3 -0.02 0.08 -0.24 -0.04 1.67 1.45 3d2dA1 ARG 354 HD2 -0.02 -0.05 -0.37 -0.04 3.22 2.73 3d2dA1 ARG 354 HD3 -0.01 -0.04 -0.16 -0.04 3.22 2.96 3d2dA1 ALA 355 H -0.40 0.16 0.14 -0.55 8.40 7.76 3d2dA1 ALA 355 HA -0.28 -0.04 0.54 -0.75 4.34 3.81 3d2dA1 ALA 355 HB3 -0.78 -0.00 -0.08 -0.04 1.41 0.50 3d2dA1 PHE 356 H -0.63 0.18 0.24 -0.55 8.34 7.57 3d2dA1 PHE 356 HA -0.58 0.26 0.76 -0.75 4.62 4.30 3d2dA1 PHE 356 HB2 -0.11 0.01 -0.02 -0.04 3.15 2.99 3d2dA1 PHE 356 HB3 -0.20 0.10 -0.33 -0.04 3.06 2.59 3d2dA1 PHE 356 HD2 -0.12 0.08 -0.21 -0.04 7.28 6.99 3d2dA1 PHE 356 HE2 -0.21 0.08 -0.01 -0.04 7.38 7.20 3d2dA1 PHE 356 HZ 0.37 0.01 -0.09 -0.04 7.32 7.57 3d2dA1 LYS 357 H 0.27 0.52 0.32 -0.55 8.42 8.98 3d2dA1 LYS 357 HA 0.00 0.16 0.76 -0.75 4.32 4.50 3d2dA1 LYS 357 HB2 0.18 0.02 0.00 -0.04 1.87 2.03 3d2dA1 LYS 357 HB3 0.29 -0.03 0.11 -0.04 1.79 2.13 3d2dA1 LYS 357 HG2 0.13 -0.04 -0.05 -0.04 1.46 1.45 3d2dA1 LYS 357 HG3 0.11 0.05 -0.27 -0.04 1.46 1.31 3d2dA1 LYS 357 HD2 0.07 0.07 0.11 -0.04 1.69 1.90 3d2dA1 LYS 357 HD3 0.08 -0.01 0.04 -0.04 1.68 1.74 3d2dA1 LYS 357 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3d2dA1 LYS 357 HE3 0.05 0.06 -0.04 -0.04 2.99 3.02 3d2dA1 THR 358 H 0.02 0.23 0.16 -0.55 8.28 8.15 3d2dA1 THR 358 HA 0.10 0.36 1.30 -0.75 4.39 5.39 3d2dA1 THR 358 HB -0.09 -0.05 -0.05 -0.04 4.32 4.08 3d2dA1 THR 358 HG23 -0.78 -0.01 0.04 -0.04 1.22 0.42 3d2dA1 LYS 359 H 0.17 0.52 0.37 -0.55 8.42 8.93 3d2dA1 LYS 359 HA 0.08 0.17 0.95 -0.75 4.32 4.77 3d2dA1 LYS 359 HB2 0.16 -0.01 0.13 -0.04 1.87 2.12 3d2dA1 LYS 359 HB3 -0.21 0.07 0.06 -0.04 1.79 1.68 3d2dA1 LYS 359 HG2 -0.24 0.01 0.04 -0.04 1.46 1.22 3d2dA1 LYS 359 HG3 -0.04 -0.06 -0.19 -0.04 1.46 1.12 3d2dA1 LYS 359 HD2 -0.13 0.03 -0.12 -0.04 1.69 1.44 3d2dA1 LYS 359 HD3 -0.89 0.02 -0.01 -0.04 1.68 0.77 3d2dA1 LYS 359 HE2 -0.10 -0.05 -0.07 -0.04 2.99 2.72 3d2dA1 LYS 359 HE3 -0.16 0.01 -0.04 -0.04 2.99 2.75 3d2dA1 VAL 360 H 0.20 0.23 0.25 -0.55 8.24 8.38 3d2dA1 VAL 360 HA 0.03 0.16 1.19 -0.75 4.13 4.76 3d2dA1 VAL 360 HB 0.24 -0.04 -0.08 -0.04 2.12 2.20 3d2dA1 VAL 360 HG13 0.20 0.00 0.03 -0.04 0.97 1.16 3d2dA1 VAL 360 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 3d2dA1 ASP 361 H -0.05 1.03 0.45 -0.55 8.40 9.29 3d2dA1 ASP 361 HA 0.10 0.28 0.86 -0.75 4.63 5.12 3d2dA1 ASP 361 HB2 0.12 -0.07 0.00 -0.04 2.71 2.73 3d2dA1 ASP 361 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.61 3d2dA1 LEU 362 H -0.09 0.28 0.21 -0.55 8.37 8.23 3d2dA1 LEU 362 HA -0.24 0.33 1.07 -0.75 4.35 4.75 3d2dA1 LEU 362 HB2 -0.34 -0.04 0.07 -0.04 1.64 1.29 3d2dA1 LEU 362 HB3 -0.44 0.04 0.06 -0.04 1.64 1.27 3d2dA1 LEU 362 HG -0.19 -0.10 -0.55 -0.04 1.64 0.76 3d2dA1 LEU 362 HD13 -0.70 -0.01 -0.20 -0.04 0.93 -0.02 3d2dA1 LEU 362 HD23 -0.30 0.03 0.00 -0.04 0.89 0.58 3d2dA1 THR 363 H -0.22 0.46 0.36 -0.55 8.28 8.33 3d2dA1 THR 363 HA -0.09 0.11 1.00 -0.75 4.39 4.66 3d2dA1 THR 363 HB -0.06 0.30 0.12 -0.04 4.32 4.64 3d2dA1 THR 363 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 3d2dA1 LYS 364 H -0.06 0.10 0.22 -0.55 8.42 8.13 3d2dA1 LYS 364 HA -0.05 0.30 0.91 -0.75 4.32 4.72 3d2dA1 LYS 364 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 3d2dA1 LYS 364 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 3d2dA1 LYS 364 HG2 -0.06 -0.05 -0.17 -0.04 1.46 1.13 3d2dA1 LYS 364 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 3d2dA1 LYS 364 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 3d2dA1 LYS 364 HD3 -0.03 0.09 -0.21 -0.04 1.68 1.50 3d2dA1 LYS 364 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 3d2dA1 LYS 364 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3d2dA1 GLU 365 H -0.03 0.01 0.17 -0.55 8.60 8.21 3d2dA1 GLU 365 HA 0.01 0.19 0.87 -0.75 4.29 4.60 3d2dA1 GLU 365 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 3d2dA1 GLU 365 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 3d2dA1 GLU 365 HG2 -0.01 -0.12 -0.09 -0.04 2.34 2.08 3d2dA1 GLU 365 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3d2dA1 PRO 366 HA -0.09 0.04 0.52 -0.51 4.44 4.40 3d2dA1 PRO 366 HB2 0.14 -0.02 -0.08 -0.04 2.28 2.28 3d2dA1 PRO 366 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 3d2dA1 PRO 366 HG2 0.19 0.00 0.05 -0.04 2.03 2.23 3d2dA1 PRO 366 HG3 0.14 0.08 0.03 -0.04 2.03 2.23 3d2dA1 PRO 366 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 3d2dA1 PRO 366 HD3 0.04 0.19 0.20 -0.04 3.65 4.05 3d2dA1 LEU 367 H -0.10 0.09 0.12 -0.55 8.37 7.93 3d2dA1 LEU 367 HA -0.10 0.28 0.80 -0.75 4.35 4.57 3d2dA1 LEU 367 HB2 -0.36 -0.07 0.05 -0.04 1.64 1.22 3d2dA1 LEU 367 HB3 -0.53 -0.02 -0.01 -0.04 1.64 1.04 3d2dA1 LEU 367 HG -0.10 -0.03 -0.02 -0.04 1.64 1.45 3d2dA1 LEU 367 HD13 -0.32 -0.02 -0.10 -0.04 0.93 0.45 3d2dA1 LEU 367 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.68 3d2dA1 PRO 368 HA 0.08 0.11 0.50 -0.51 4.44 4.62 3d2dA1 PRO 368 HB2 -0.21 -0.19 0.01 -0.04 2.28 1.86 3d2dA1 PRO 368 HB3 -0.03 0.06 0.11 -0.04 2.02 2.11 3d2dA1 PRO 368 HG2 -0.04 0.07 0.07 -0.04 2.03 2.09 3d2dA1 PRO 368 HG3 0.02 0.13 0.07 -0.04 2.03 2.21 3d2dA1 PRO 368 HD2 -0.46 0.04 0.22 -0.04 3.68 3.43 3d2dA1 PRO 368 HD3 -0.04 0.42 0.30 -0.04 3.65 4.29 3d2dA1 SER 369 H -0.10 0.22 0.17 -0.55 8.46 8.19 3d2dA1 SER 369 HA 0.20 0.11 0.39 -0.75 4.49 4.44 3d2dA1 SER 369 HB2 -0.11 -0.01 0.12 -0.04 3.95 3.91 3d2dA1 SER 369 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.85 3d2dA1 LYS 370 H -0.07 0.11 -0.34 -0.55 8.42 7.57 3d2dA1 LYS 370 HA 0.03 0.01 0.24 -0.75 4.32 3.85 3d2dA1 LYS 370 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 3d2dA1 LYS 370 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.75 3d2dA1 LYS 370 HG2 -0.29 -0.06 -0.08 -0.04 1.46 0.99 3d2dA1 LYS 370 HG3 -0.18 0.06 -0.41 -0.04 1.46 0.89 3d2dA1 LYS 370 HD2 0.26 0.08 -0.06 -0.04 1.69 1.93 3d2dA1 LYS 370 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 3d2dA1 LYS 370 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 3d2dA1 LYS 370 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3d2dA1 ALA 371 H -0.36 0.53 -0.47 -0.55 8.40 7.56 3d2dA1 ALA 371 HA -0.45 0.09 0.42 -0.75 4.34 3.65 3d2dA1 ALA 371 HB3 -1.04 0.04 0.03 -0.04 1.41 0.40 3d2dA1 PHE 372 H -0.08 0.32 -0.06 -0.55 8.34 7.96 3d2dA1 PHE 372 HA 0.08 0.08 0.48 -0.75 4.62 4.51 3d2dA1 PHE 372 HB2 0.10 0.06 0.13 -0.04 3.15 3.40 3d2dA1 PHE 372 HB3 0.06 -0.03 -0.03 -0.04 3.06 3.03 3d2dA1 PHE 372 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.23 3d2dA1 PHE 372 HE2 0.06 0.03 -0.11 -0.04 7.38 7.32 3d2dA1 PHE 372 HZ 0.22 0.00 -0.08 -0.04 7.32 7.43 3d2dA1 TYR 373 H 0.28 0.69 -0.09 -0.55 8.29 8.62 3d2dA1 TYR 373 HA 0.08 0.01 0.40 -0.75 4.56 4.30 3d2dA1 TYR 373 HB2 0.06 -0.00 -0.01 -0.04 3.06 3.07 3d2dA1 TYR 373 HB3 0.05 0.07 0.05 -0.04 2.98 3.11 3d2dA1 TYR 373 HD2 0.03 0.04 -0.22 -0.04 7.15 6.97 3d2dA1 TYR 373 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.71 3d2dA1 GLY 374 H 0.30 0.75 -0.10 -0.55 8.43 8.83 3d2dA1 GLY 374 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 3d2dA1 GLY 374 HA3 0.11 0.15 0.30 -0.51 4.01 4.06 3d2dA1 LEU 375 H 0.25 0.58 -0.27 -0.55 8.37 8.38 3d2dA1 LEU 375 HA 0.07 0.02 0.38 -0.75 4.35 4.07 3d2dA1 LEU 375 HB2 0.24 0.07 0.19 -0.04 1.64 2.10 3d2dA1 LEU 375 HB3 0.20 -0.06 -0.10 -0.04 1.64 1.65 3d2dA1 LEU 375 HG 0.36 0.16 0.01 -0.04 1.64 2.13 3d2dA1 LEU 375 HD13 0.25 -0.03 -0.11 -0.04 0.93 0.99 3d2dA1 LEU 375 HD23 0.26 -0.01 -0.06 -0.04 0.89 1.04 3d2dA1 LEU 376 H 0.05 0.67 -0.19 -0.55 8.37 8.34 3d2dA1 LEU 376 HA -0.01 0.02 0.34 -0.75 4.35 3.95 3d2dA1 LEU 376 HB2 -0.17 0.08 0.13 -0.04 1.64 1.64 3d2dA1 LEU 376 HB3 -0.11 -0.10 -0.03 -0.04 1.64 1.36 3d2dA1 LEU 376 HG 0.06 0.28 0.02 -0.04 1.64 1.96 3d2dA1 LEU 376 HD13 -0.01 -0.05 -0.27 -0.04 0.93 0.56 3d2dA1 LEU 376 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 3d2dA1 GLU 377 H -0.14 0.68 -0.13 -0.55 8.60 8.47 3d2dA1 GLU 377 HA -0.10 -0.00 0.46 -0.75 4.29 3.89 3d2dA1 GLU 377 HB2 -0.19 -0.00 0.07 -0.04 2.09 1.93 3d2dA1 GLU 377 HB3 -0.08 0.12 0.13 -0.04 1.99 2.11 3d2dA1 GLU 377 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 3d2dA1 GLU 377 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 3d2dA1 ARG 378 H -0.08 0.73 -0.09 -0.55 8.46 8.47 3d2dA1 ARG 378 HA 0.08 -0.00 0.41 -0.75 4.34 4.08 3d2dA1 ARG 378 HB2 -0.13 0.13 0.14 -0.04 1.90 2.00 3d2dA1 ARG 378 HB3 -0.03 -0.04 -0.04 -0.04 1.80 1.65 3d2dA1 ARG 378 HG2 -0.16 -0.05 -0.01 -0.04 1.67 1.41 3d2dA1 ARG 378 HG3 -0.26 -0.03 0.00 -0.04 1.67 1.34 3d2dA1 ARG 378 HD2 -0.87 0.03 -0.13 -0.04 3.22 2.21 3d2dA1 ARG 378 HD3 -0.39 -0.03 -0.12 -0.04 3.22 2.64 3d2dA1 LEU 379 H 0.14 0.49 -0.34 -0.55 8.37 8.12 3d2dA1 LEU 379 HA 0.38 0.07 0.45 -0.75 4.35 4.49 3d2dA1 LEU 379 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 3d2dA1 LEU 379 HB3 0.04 -0.11 -0.08 -0.04 1.64 1.46 3d2dA1 LEU 379 HG 0.36 0.06 -0.04 -0.04 1.64 1.99 3d2dA1 LEU 379 HD13 0.06 -0.05 -0.30 -0.04 0.93 0.60 3d2dA1 LEU 379 HD23 0.27 -0.00 -0.13 -0.04 0.89 0.98 3d2dA1 SER 380 H 0.04 0.50 -0.27 -0.55 8.46 8.19 3d2dA1 SER 380 HA 0.03 -0.07 -0.00 -0.75 4.49 3.70 3d2dA1 SER 380 HB2 0.01 -0.16 0.09 -0.04 3.95 3.85 3d2dA1 SER 380 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 3d2dA1 LYS 381 H 0.11 0.29 -0.71 -0.55 8.42 7.56 3d2dA1 LYS 381 HA 0.04 0.01 0.62 -0.75 4.32 4.23 3d2dA1 LYS 381 HB2 0.22 0.23 0.10 -0.04 1.87 2.37 3d2dA1 LYS 381 HB3 0.10 -0.10 0.06 -0.04 1.79 1.81 3d2dA1 LYS 381 HG2 0.05 -0.09 -0.00 -0.04 1.46 1.38 3d2dA1 LYS 381 HG3 0.06 0.28 0.02 -0.04 1.46 1.78 3d2dA1 LYS 381 HD2 0.09 0.02 0.01 -0.04 1.69 1.78 3d2dA1 LYS 381 HD3 0.07 -0.06 -0.01 -0.04 1.68 1.64 3d2dA1 LYS 381 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 3d2dA1 LYS 381 HE3 0.01 0.02 -0.20 -0.04 2.99 2.78 3d2dA1 GLU 382 H -0.01 0.44 -0.23 -0.55 8.60 8.26 3d2dA1 GLU 382 HA -0.09 0.13 0.95 -0.75 4.29 4.54 3d2dA1 GLU 382 HB2 -0.35 0.00 -0.09 -0.04 2.09 1.62 3d2dA1 GLU 382 HB3 -1.29 0.05 0.19 -0.04 1.99 0.90 3d2dA1 GLU 382 HG2 -0.43 0.00 0.00 -0.04 2.34 1.87 3d2dA1 GLU 382 HG3 -0.37 -0.18 -0.10 -0.04 2.34 1.65 3d2dA1 PRO 383 HA 0.07 0.38 0.65 -0.51 4.44 5.03 3d2dA1 PRO 383 HB2 0.05 -0.06 0.06 -0.04 2.28 2.29 3d2dA1 PRO 383 HB3 0.07 0.02 0.16 -0.04 2.02 2.22 3d2dA1 PRO 383 HG2 0.04 -0.04 0.10 -0.04 2.03 2.08 3d2dA1 PRO 383 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 3d2dA1 PRO 383 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 3d2dA1 PRO 383 HD3 -0.00 0.27 -0.12 -0.04 3.65 3.76 3d2dA1 ASN 384 H -0.00 0.03 -0.17 -0.55 8.53 7.85 3d2dA1 ASN 384 HA 0.03 0.11 0.53 -0.75 4.76 4.67 3d2dA1 ASN 384 HB2 -0.01 -0.07 0.06 -0.04 2.88 2.81 3d2dA1 ASN 384 HB3 -0.31 0.22 0.21 -0.04 2.79 2.87 3d2dA1 ASN 384 HD21 0.11 -0.14 0.09 -0.04 7.03 7.05 3d2dA1 ASN 384 HD22 -0.25 0.15 0.23 -0.04 7.74 7.83 3d2dA1 GLY 385 H -0.30 0.38 -0.44 -0.55 8.43 7.52 3d2dA1 GLY 385 HA2 -0.29 0.18 1.06 -0.51 4.01 4.44 3d2dA1 GLY 385 HA3 -1.17 -0.03 0.41 -0.51 4.01 2.71 3d2dA1 PHE 386 H -0.14 0.53 0.39 -0.55 8.34 8.57 3d2dA1 PHE 386 HA 0.01 0.10 0.68 -0.75 4.62 4.65 3d2dA1 PHE 386 HB2 -0.03 0.11 0.07 -0.04 3.15 3.26 3d2dA1 PHE 386 HB3 0.18 0.13 -0.04 -0.04 3.06 3.29 3d2dA1 PHE 386 HD2 0.09 0.10 -0.36 -0.04 7.28 7.06 3d2dA1 PHE 386 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 3d2dA1 PHE 386 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.15 3d2dA1 ILE 387 H 0.08 0.65 0.43 -0.55 8.25 8.86 3d2dA1 ILE 387 HA 0.08 0.34 1.32 -0.75 4.18 5.16 3d2dA1 ILE 387 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 3d2dA1 ILE 387 HG12 -0.01 0.10 0.12 -0.04 1.49 1.66 3d2dA1 ILE 387 HG13 -0.05 -0.11 -0.06 -0.04 1.21 0.95 3d2dA1 ILE 387 HG23 0.31 -0.01 -0.09 -0.04 0.93 1.10 3d2dA1 ILE 387 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 3d2dA1 ALA 388 H 0.01 0.69 0.47 -0.55 8.40 9.02 3d2dA1 ALA 388 HA 0.03 0.29 1.15 -0.75 4.34 5.05 3d2dA1 ALA 388 HB3 0.16 -0.01 0.08 -0.04 1.41 1.59 3d2dA1 LEU 389 H -0.14 0.81 0.40 -0.55 8.37 8.90 3d2dA1 LEU 389 HA 0.04 0.24 1.09 -0.75 4.35 4.96 3d2dA1 LEU 389 HB2 -0.86 -0.06 0.19 -0.04 1.64 0.87 3d2dA1 LEU 389 HB3 -0.92 0.03 -0.03 -0.04 1.64 0.68 3d2dA1 LEU 389 HG -0.14 -0.05 -0.25 -0.04 1.64 1.15 3d2dA1 LEU 389 HD13 -0.41 -0.01 -0.08 -0.04 0.93 0.39 3d2dA1 LEU 389 HD23 0.20 0.02 -0.06 -0.04 0.89 1.01 3d2dA1 ASN 390 H 0.29 0.59 0.30 -0.55 8.53 9.16 3d2dA1 ASN 390 HA 0.51 0.15 1.03 -0.75 4.76 5.70 3d2dA1 ASN 390 HB2 0.25 0.05 0.09 -0.04 2.88 3.24 3d2dA1 ASN 390 HB3 0.45 0.09 -0.08 -0.04 2.79 3.21 3d2dA1 ASN 390 HD21 0.30 -0.04 -0.16 -0.04 7.03 7.09 3d2dA1 ASN 390 HD22 0.27 0.04 -0.17 -0.04 7.74 7.85 3d2dA1 GLY 391 H 0.41 0.18 0.15 -0.55 8.43 8.63 3d2dA1 GLY 391 HA2 0.13 0.12 0.82 -0.51 4.01 4.57 3d2dA1 GLY 391 HA3 0.03 0.08 0.21 -0.51 4.01 3.82 3d2dA1 PHE 392 H 0.30 0.67 0.16 -0.55 8.34 8.92 3d2dA1 PHE 392 HA 0.18 0.06 0.71 -0.75 4.62 4.81 3d2dA1 PHE 392 HB2 0.03 0.11 -0.24 -0.04 3.15 3.02 3d2dA1 PHE 392 HB3 0.07 -0.28 0.13 -0.04 3.06 2.95 3d2dA1 PHE 392 HD2 0.06 0.01 -0.38 -0.04 7.28 6.93 3d2dA1 PHE 392 HE2 -0.09 0.09 -0.11 -0.04 7.38 7.23 3d2dA1 PHE 392 HZ -0.14 -0.07 -0.10 -0.04 7.32 6.97 3d2dA1 GLY 393 H 0.31 0.16 0.06 -0.55 8.43 8.42 3d2dA1 GLY 393 HA2 0.11 -0.04 0.32 -0.51 4.01 3.90 3d2dA1 GLY 393 HA3 0.08 0.32 0.57 -0.51 4.01 4.47 3d2dA1 GLY 394 H 0.04 0.17 0.19 -0.55 8.43 8.28 3d2dA1 GLY 394 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 3d2dA1 GLY 394 HA3 0.01 0.17 0.52 -0.51 4.01 4.20 3d2dA1 GLN 395 H -0.05 0.75 0.36 -0.55 8.47 8.98 3d2dA1 GLN 395 HA -0.04 0.01 0.33 -0.75 4.36 3.90 3d2dA1 GLN 395 HB2 -0.12 0.06 -0.07 -0.04 2.15 1.98 3d2dA1 GLN 395 HB3 -0.10 -0.03 -0.49 -0.04 2.02 1.36 3d2dA1 GLN 395 HG2 -0.08 0.10 -0.52 -0.04 2.40 1.85 3d2dA1 GLN 395 HG3 -0.06 -0.03 -0.37 -0.04 2.39 1.90 3d2dA1 GLN 395 HE21 -0.08 -0.02 -0.08 -0.04 6.97 6.76 3d2dA1 GLN 395 HE22 -0.07 0.06 -0.13 -0.04 7.69 7.51 3d2dA1 MET 396 H -0.00 0.44 -0.21 -0.55 8.47 8.16 3d2dA1 MET 396 HA 0.03 0.03 0.45 -0.75 4.52 4.28 3d2dA1 MET 396 HB2 0.05 0.27 -0.03 -0.04 2.15 2.40 3d2dA1 MET 396 HB3 0.10 0.02 0.00 -0.04 2.03 2.11 3d2dA1 MET 396 HG2 -0.08 0.14 -0.17 -0.04 2.63 2.48 3d2dA1 MET 396 HG3 -0.23 -0.02 -0.11 -0.04 2.56 2.15 3d2dA1 MET 396 HE3 -0.15 0.03 -0.01 -0.04 2.10 1.93 3d2dA1 SER 397 H 0.05 0.44 -0.71 -0.55 8.46 7.69 3d2dA1 SER 397 HA 0.10 0.06 0.55 -0.75 4.49 4.46 3d2dA1 SER 397 HB2 0.05 0.15 -0.04 -0.04 3.95 4.07 3d2dA1 SER 397 HB3 0.06 -0.08 0.13 -0.04 3.93 4.00 3d2dA1 LYS 398 H 0.02 0.29 -0.37 -0.55 8.42 7.80 3d2dA1 LYS 398 HA 0.01 0.12 0.77 -0.75 4.32 4.46 3d2dA1 LYS 398 HB2 -0.03 0.11 0.07 -0.04 1.87 1.97 3d2dA1 LYS 398 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.71 3d2dA1 LYS 398 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.30 3d2dA1 LYS 398 HG3 -0.00 0.21 -0.10 -0.04 1.46 1.53 3d2dA1 LYS 398 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3d2dA1 LYS 398 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 3d2dA1 LYS 398 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3d2dA1 LYS 398 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 3d2dA1 ILE 399 H 0.01 0.20 -0.08 -0.55 8.25 7.82 3d2dA1 ILE 399 HA -0.13 0.02 0.67 -0.75 4.18 3.99 3d2dA1 ILE 399 HB 0.06 0.06 0.07 -0.04 1.89 2.04 3d2dA1 ILE 399 HG12 -0.21 -0.01 -0.00 -0.04 1.49 1.22 3d2dA1 ILE 399 HG13 -0.06 0.10 0.04 -0.04 1.21 1.25 3d2dA1 ILE 399 HG23 -0.01 0.05 -0.05 -0.04 0.93 0.88 3d2dA1 ILE 399 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 3d2dA1 SER 400 H -0.01 0.09 0.16 -0.55 8.46 8.15 3d2dA1 SER 400 HA 0.08 0.07 0.41 -0.75 4.49 4.29 3d2dA1 SER 400 HB2 0.21 -0.06 0.05 -0.04 3.95 4.11 3d2dA1 SER 400 HB3 0.11 -0.06 0.09 -0.04 3.93 4.03 3d2dA1 SER 401 H 0.10 0.09 0.21 -0.55 8.46 8.32 3d2dA1 SER 401 HA 0.13 0.30 0.52 -0.75 4.49 4.68 3d2dA1 SER 401 HB2 0.06 0.03 0.21 -0.04 3.95 4.21 3d2dA1 SER 401 HB3 0.07 0.00 0.24 -0.04 3.93 4.20 3d2dA1 ASP 402 H 0.17 -0.07 -0.30 -0.55 8.40 7.65 3d2dA1 ASP 402 HA 0.33 0.35 0.67 -0.75 4.63 5.23 3d2dA1 ASP 402 HB2 0.07 0.01 0.03 -0.04 2.71 2.77 3d2dA1 ASP 402 HB3 0.11 -0.05 -0.08 -0.04 2.70 2.63 3d2dA1 PHE 403 H 0.36 0.32 -0.44 -0.55 8.34 8.03 3d2dA1 PHE 403 HA 0.18 -0.04 0.41 -0.75 4.62 4.42 3d2dA1 PHE 403 HB2 0.11 -0.20 0.12 -0.04 3.15 3.14 3d2dA1 PHE 403 HB3 0.13 0.19 0.06 -0.04 3.06 3.40 3d2dA1 PHE 403 HD2 0.08 -0.03 -0.01 -0.04 7.28 7.28 3d2dA1 PHE 403 HE2 0.05 0.00 0.07 -0.04 7.38 7.46 3d2dA1 PHE 403 HZ 0.06 0.05 0.04 -0.04 7.32 7.43 3d2dA1 THR 404 H 0.31 0.33 -0.17 -0.55 8.28 8.20 3d2dA1 THR 404 HA -0.42 0.17 0.48 -0.75 4.39 3.87 3d2dA1 THR 404 HB -0.30 0.25 0.10 -0.04 4.32 4.33 3d2dA1 THR 404 HG23 -0.46 -0.02 -0.20 -0.04 1.22 0.51 3d2dA1 PRO 405 HA -0.10 -0.02 0.21 -0.51 4.44 4.03 3d2dA1 PRO 405 HB2 -0.13 0.05 -0.56 -0.04 2.28 1.59 3d2dA1 PRO 405 HB3 -0.48 -0.03 -0.14 -0.04 2.02 1.34 3d2dA1 PRO 405 HG2 -0.82 0.08 -0.14 -0.04 2.03 1.11 3d2dA1 PRO 405 HG3 -2.04 -0.07 -0.13 -0.04 2.03 -0.25 3d2dA1 PRO 405 HD2 -0.67 0.28 -0.13 -0.04 3.68 3.12 3d2dA1 PRO 405 HD3 -2.02 0.18 -0.02 -0.04 3.65 1.76 3d2dA1 PHE 406 H 0.18 0.03 -0.39 -0.55 8.34 7.61 3d2dA1 PHE 406 HA 0.14 0.12 0.58 -0.75 4.62 4.71 3d2dA1 PHE 406 HB2 0.12 -0.02 0.12 -0.04 3.15 3.33 3d2dA1 PHE 406 HB3 0.08 -0.03 0.06 -0.04 3.06 3.13 3d2dA1 PHE 406 HD2 0.22 0.05 -0.05 -0.04 7.28 7.46 3d2dA1 PHE 406 HE2 0.11 0.09 0.04 -0.04 7.38 7.58 3d2dA1 PHE 406 HZ 0.20 -0.03 -0.02 -0.04 7.32 7.42 3d2dA1 PRO 407 HA -0.02 0.36 0.56 -0.51 4.44 4.83 3d2dA1 PRO 407 HB2 -0.32 -0.09 -0.09 -0.04 2.28 1.74 3d2dA1 PRO 407 HB3 -0.05 -0.06 0.06 -0.04 2.02 1.93 3d2dA1 PRO 407 HG2 -0.53 -0.00 -0.12 -0.04 2.03 1.33 3d2dA1 PRO 407 HG3 -0.02 0.15 0.20 -0.04 2.03 2.31 3d2dA1 PRO 407 HD2 -1.48 -0.09 0.32 -0.04 3.68 2.38 3d2dA1 PRO 407 HD3 -0.23 0.19 0.53 -0.04 3.65 4.10 3d2dA1 HIS 408 H -1.32 0.15 0.02 -0.55 8.41 6.72 3d2dA1 HIS 408 HA -0.07 -0.01 0.30 -0.75 4.63 4.09 3d2dA1 HIS 408 HB2 -0.12 -0.03 0.16 -0.04 3.26 3.23 3d2dA1 HIS 408 HB3 -0.16 -0.03 0.03 -0.04 3.20 3.00 3d2dA1 HIS 408 HD2 -0.13 -0.03 -0.04 -0.04 6.97 6.74 3d2dA1 HIS 408 HE1 -0.07 0.46 0.35 -0.04 7.75 8.44 3d2dA1 ARG 409 H 0.11 0.13 0.18 -0.55 8.46 8.33 3d2dA1 ARG 409 HA 0.31 0.21 0.85 -0.75 4.34 4.96 3d2dA1 ARG 409 HB2 0.12 -0.21 0.23 -0.04 1.90 1.99 3d2dA1 ARG 409 HB3 0.15 0.24 0.26 -0.04 1.80 2.41 3d2dA1 ARG 409 HG2 0.14 0.12 -0.62 -0.04 1.67 1.28 3d2dA1 ARG 409 HG3 0.17 0.04 -0.46 -0.04 1.67 1.38 3d2dA1 ARG 409 HD2 0.22 0.02 -0.01 -0.04 3.22 3.41 3d2dA1 ARG 409 HD3 0.42 0.17 -0.33 -0.04 3.22 3.43 3d2dA1 SER 410 H 0.10 0.23 0.18 -0.55 8.46 8.42 3d2dA1 SER 410 HA 0.08 -0.04 0.49 -0.75 4.49 4.27 3d2dA1 SER 410 HB2 0.06 0.31 0.24 -0.04 3.95 4.51 3d2dA1 SER 410 HB3 0.05 -0.08 0.20 -0.04 3.93 4.06 3d2dA1 GLY 411 H 0.06 0.15 0.19 -0.55 8.43 8.28 3d2dA1 GLY 411 HA2 0.02 -0.03 0.41 -0.51 4.01 3.90 3d2dA1 GLY 411 HA3 0.03 0.15 0.89 -0.51 4.01 4.56 3d2dA1 THR 412 H 0.05 0.57 -0.14 -0.55 8.28 8.22 3d2dA1 THR 412 HA -0.12 0.18 0.61 -0.75 4.39 4.30 3d2dA1 THR 412 HB 0.03 0.08 -0.05 -0.04 4.32 4.34 3d2dA1 THR 412 HG23 -0.80 -0.03 -0.12 -0.04 1.22 0.22 3d2dA1 ARG 413 H -0.16 0.61 0.37 -0.55 8.46 8.73 3d2dA1 ARG 413 HA -0.00 0.15 0.77 -0.75 4.34 4.50 3d2dA1 ARG 413 HB2 -0.07 -0.07 -0.05 -0.04 1.90 1.67 3d2dA1 ARG 413 HB3 -0.07 -0.05 -0.10 -0.04 1.80 1.53 3d2dA1 ARG 413 HG2 -0.01 -0.05 -0.15 -0.04 1.67 1.42 3d2dA1 ARG 413 HG3 -0.03 0.31 -0.11 -0.04 1.67 1.80 3d2dA1 ARG 413 HD2 -0.03 -0.05 -0.77 -0.04 3.22 2.33 3d2dA1 ARG 413 HD3 -0.03 -0.11 -0.24 -0.04 3.22 2.79 3d2dA1 LEU 414 H -0.15 0.10 0.28 -0.55 8.37 8.05 3d2dA1 LEU 414 HA 0.09 0.28 1.09 -0.75 4.35 5.06 3d2dA1 LEU 414 HB2 0.05 -0.09 -0.02 -0.04 1.64 1.54 3d2dA1 LEU 414 HB3 0.25 0.04 -0.01 -0.04 1.64 1.89 3d2dA1 LEU 414 HG -0.02 -0.04 -0.20 -0.04 1.64 1.34 3d2dA1 LEU 414 HD13 0.37 -0.02 -0.07 -0.04 0.93 1.17 3d2dA1 LEU 414 HD23 -0.17 0.11 -0.17 -0.04 0.89 0.63 3d2dA1 MET 415 H 0.18 0.89 0.30 -0.55 8.47 9.29 3d2dA1 MET 415 HA -0.13 0.32 1.07 -0.75 4.52 5.03 3d2dA1 MET 415 HB2 0.10 0.00 -0.00 -0.04 2.15 2.20 3d2dA1 MET 415 HB3 0.08 -0.08 0.17 -0.04 2.03 2.15 3d2dA1 MET 415 HG2 -0.04 -0.03 -0.21 -0.04 2.63 2.31 3d2dA1 MET 415 HG3 -0.10 0.17 0.01 -0.04 2.56 2.59 3d2dA1 MET 415 HE3 -0.13 -0.02 -0.10 -0.04 2.10 1.81 3d2dA1 VAL 416 H -0.05 0.36 0.09 -0.55 8.24 8.09 3d2dA1 VAL 416 HA -0.03 0.17 0.92 -0.75 4.13 4.44 3d2dA1 VAL 416 HB -0.09 -0.03 0.04 -0.04 2.12 2.00 3d2dA1 VAL 416 HG13 -0.19 -0.00 -0.13 -0.04 0.97 0.62 3d2dA1 VAL 416 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 3d2dA1 GLU 417 H -0.19 0.32 0.31 -0.55 8.60 8.50 3d2dA1 GLU 417 HA -0.23 0.18 1.14 -0.75 4.29 4.62 3d2dA1 GLU 417 HB2 0.06 0.02 -0.17 -0.04 2.09 1.96 3d2dA1 GLU 417 HB3 0.06 -0.06 0.24 -0.04 1.99 2.19 3d2dA1 GLU 417 HG2 0.09 -0.00 -0.23 -0.04 2.34 2.16 3d2dA1 GLU 417 HG3 0.22 0.05 -0.08 -0.04 2.34 2.49 3d2dA1 TYR 418 H -0.11 0.86 0.41 -0.55 8.29 8.90 3d2dA1 TYR 418 HA 0.10 0.15 1.04 -0.75 4.56 5.10 3d2dA1 TYR 418 HB2 0.09 -0.06 0.15 -0.04 3.06 3.20 3d2dA1 TYR 418 HB3 0.08 0.01 0.05 -0.04 2.98 3.08 3d2dA1 TYR 418 HD2 0.15 0.00 -0.16 -0.04 7.15 7.10 3d2dA1 TYR 418 HE2 0.19 0.02 -0.25 -0.04 6.85 6.77 3d2dA1 ILE 419 H -0.03 0.68 0.47 -0.55 8.25 8.82 3d2dA1 ILE 419 HA 0.02 0.21 1.17 -0.75 4.18 4.83 3d2dA1 ILE 419 HB -1.48 0.06 0.06 -0.04 1.89 0.49 3d2dA1 ILE 419 HG12 -0.16 -0.03 -0.13 -0.04 1.49 1.13 3d2dA1 ILE 419 HG13 -0.10 0.02 -0.36 -0.04 1.21 0.72 3d2dA1 ILE 419 HG23 -0.18 -0.02 -0.12 -0.04 0.93 0.57 3d2dA1 ILE 419 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.54 3d2dA1 VAL 420 H 0.13 0.33 0.26 -0.55 8.24 8.41 3d2dA1 VAL 420 HA -0.03 0.31 0.67 -0.75 4.13 4.33 3d2dA1 VAL 420 HB 0.31 0.05 0.02 -0.04 2.12 2.45 3d2dA1 VAL 420 HG13 0.47 0.04 -0.02 -0.04 0.97 1.42 3d2dA1 VAL 420 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.78 3d2dA1 ALA 421 H 0.06 0.70 0.30 -0.55 8.40 8.91 3d2dA1 ALA 421 HA -0.21 0.24 1.10 -0.75 4.34 4.72 3d2dA1 ALA 421 HB3 0.06 -0.01 -0.04 -0.04 1.41 1.38 3d2dA1 TRP 422 H -0.73 0.42 0.17 -0.55 7.97 7.29 3d2dA1 TRP 422 HA -0.22 0.20 0.88 -0.75 4.62 4.74 3d2dA1 TRP 422 HB2 -0.04 -0.14 0.05 -0.04 3.23 3.06 3d2dA1 TRP 422 HB3 -1.09 0.07 -0.20 -0.04 3.23 1.98 3d2dA1 TRP 422 HD1 0.07 0.12 -0.42 -0.04 7.22 6.95 3d2dA1 TRP 422 HE1 0.04 0.00 -0.12 -0.04 10.20 10.09 3d2dA1 TRP 422 HE3 -0.47 -0.03 -0.54 -0.04 7.59 6.51 3d2dA1 TRP 422 HZ2 -0.02 0.02 -0.09 -0.04 7.44 7.31 3d2dA1 TRP 422 HZ3 0.03 0.11 -0.16 -0.04 7.13 7.07 3d2dA1 TRP 422 HH2 -0.00 0.03 -0.18 -0.04 7.19 6.99 3d2dA1 ASN 423 H 0.26 0.09 0.16 -0.55 8.53 8.49 3d2dA1 ASN 423 HA 0.03 0.29 0.80 -0.75 4.76 5.13 3d2dA1 ASN 423 HB2 0.08 0.13 0.08 -0.04 2.88 3.13 3d2dA1 ASN 423 HB3 0.11 -0.19 0.09 -0.04 2.79 2.77 3d2dA1 ASN 423 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 3d2dA1 ASN 423 HD22 0.02 0.05 0.00 -0.04 7.74 7.78 3d2dA1 GLN 424 H 0.06 0.29 0.19 -0.55 8.47 8.46 3d2dA1 GLN 424 HA 0.15 0.12 0.48 -0.75 4.36 4.35 3d2dA1 GLN 424 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 3d2dA1 GLN 424 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 3d2dA1 GLN 424 HG2 0.06 0.02 0.07 -0.04 2.40 2.51 3d2dA1 GLN 424 HG3 0.03 0.04 0.11 -0.04 2.39 2.52 3d2dA1 GLN 424 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 3d2dA1 GLN 424 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3d2dA1 SER 425 H 0.10 0.05 -0.30 -0.55 8.46 7.76 3d2dA1 SER 425 HA 0.07 0.14 0.47 -0.75 4.49 4.41 3d2dA1 SER 425 HB2 0.09 0.01 -0.02 -0.04 3.95 3.98 3d2dA1 SER 425 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 3d2dA1 GLU 426 H 0.21 0.31 -0.39 -0.55 8.60 8.18 3d2dA1 GLU 426 HA 0.13 0.14 0.61 -0.75 4.29 4.41 3d2dA1 GLU 426 HB2 0.42 -0.06 0.13 -0.04 2.09 2.54 3d2dA1 GLU 426 HB3 0.48 0.02 0.15 -0.04 1.99 2.60 3d2dA1 GLU 426 HG2 0.19 0.08 -0.02 -0.04 2.34 2.54 3d2dA1 GLU 426 HG3 0.16 -0.12 -0.11 -0.04 2.34 2.23 3d2dA1 GLN 427 H 0.19 0.33 -0.52 -0.55 8.47 7.92 3d2dA1 GLN 427 HA 0.25 0.06 0.30 -0.75 4.36 4.22 3d2dA1 GLN 427 HB2 0.12 0.11 0.08 -0.04 2.15 2.42 3d2dA1 GLN 427 HB3 0.14 -0.01 0.01 -0.04 2.02 2.12 3d2dA1 GLN 427 HG2 0.33 -0.01 -0.01 -0.04 2.40 2.67 3d2dA1 GLN 427 HG3 0.27 -0.03 0.11 -0.04 2.39 2.70 3d2dA1 GLN 427 HE21 0.08 0.02 0.03 -0.04 6.97 7.06 3d2dA1 GLN 427 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 3d2dA1 LYS 428 H 0.03 0.16 -0.34 -0.55 8.42 7.72 3d2dA1 LYS 428 HA -0.03 0.11 0.47 -0.75 4.32 4.11 3d2dA1 LYS 428 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 3d2dA1 LYS 428 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 3d2dA1 LYS 428 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 3d2dA1 LYS 428 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 3d2dA1 LYS 428 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3d2dA1 LYS 428 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3d2dA1 LYS 428 HE2 0.02 -0.03 -0.30 -0.04 2.99 2.64 3d2dA1 LYS 428 HE3 0.04 0.03 -0.06 -0.04 2.99 2.95 3d2dA1 LYS 429 H -0.10 0.16 -0.19 -0.55 8.42 7.74 3d2dA1 LYS 429 HA -0.31 0.04 0.42 -0.75 4.32 3.72 3d2dA1 LYS 429 HB2 -0.25 0.19 0.12 -0.04 1.87 1.89 3d2dA1 LYS 429 HB3 -1.29 -0.06 0.09 -0.04 1.79 0.49 3d2dA1 LYS 429 HG2 -0.29 0.00 0.05 -0.04 1.46 1.18 3d2dA1 LYS 429 HG3 -0.15 -0.03 0.05 -0.04 1.46 1.29 3d2dA1 LYS 429 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 3d2dA1 LYS 429 HD3 -0.48 0.01 0.03 -0.04 1.68 1.19 3d2dA1 LYS 429 HE2 -0.16 0.00 0.02 -0.04 2.99 2.81 3d2dA1 LYS 429 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90 3d2dA1 LYS 430 H -0.26 0.34 -1.01 -0.55 8.42 6.93 3d2dA1 LYS 430 HA -0.94 -0.00 0.24 -0.75 4.32 2.87 3d2dA1 LYS 430 HB2 -0.19 0.15 0.15 -0.04 1.87 1.94 3d2dA1 LYS 430 HB3 -0.15 -0.01 0.15 -0.04 1.79 1.73 3d2dA1 LYS 430 HG2 -0.13 -0.04 -0.28 -0.04 1.46 0.97 3d2dA1 LYS 430 HG3 -0.14 -0.04 -0.05 -0.04 1.46 1.19 3d2dA1 LYS 430 HD2 0.11 0.01 0.02 -0.04 1.69 1.80 3d2dA1 LYS 430 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 3d2dA1 LYS 430 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3d2dA1 LYS 430 HE3 0.10 -0.00 -0.03 -0.04 2.99 3.02 3d2dA1 THR 431 H -0.17 0.25 -0.09 -0.55 8.28 7.72 3d2dA1 THR 431 HA -0.10 0.04 0.30 -0.75 4.39 3.88 3d2dA1 THR 431 HB -0.10 0.02 0.03 -0.04 4.32 4.23 3d2dA1 THR 431 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.12 3d2dA1 GLU 432 H -0.27 0.22 -0.36 -0.55 8.60 7.64 3d2dA1 GLU 432 HA -0.11 0.03 0.49 -0.75 4.29 3.94 3d2dA1 GLU 432 HB2 -0.23 -0.05 0.10 -0.04 2.09 1.88 3d2dA1 GLU 432 HB3 -0.52 0.16 0.18 -0.04 1.99 1.78 3d2dA1 GLU 432 HG2 -0.25 0.01 -0.22 -0.04 2.34 1.84 3d2dA1 GLU 432 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 3d2dA1 PHE 433 H -0.46 0.60 -0.03 -0.55 8.34 7.89 3d2dA1 PHE 433 HA -0.01 0.02 0.41 -0.75 4.62 4.29 3d2dA1 PHE 433 HB2 -0.70 0.14 0.05 -0.04 3.15 2.61 3d2dA1 PHE 433 HB3 -0.03 -0.02 -0.12 -0.04 3.06 2.85 3d2dA1 PHE 433 HD2 -0.70 -0.01 -0.18 -0.04 7.28 6.35 3d2dA1 PHE 433 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 3d2dA1 PHE 433 HZ 0.02 -0.06 0.02 -0.04 7.32 7.25 3d2dA1 LEU 434 H -0.03 0.50 -0.13 -0.55 8.37 8.17 3d2dA1 LEU 434 HA 0.18 0.04 0.42 -0.75 4.35 4.24 3d2dA1 LEU 434 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 3d2dA1 LEU 434 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 3d2dA1 LEU 434 HG -0.09 0.21 -0.03 -0.04 1.64 1.69 3d2dA1 LEU 434 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 3d2dA1 LEU 434 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 3d2dA1 ASP 435 H 0.03 0.47 -0.27 -0.55 8.40 8.09 3d2dA1 ASP 435 HA 0.03 -0.00 0.44 -0.75 4.63 4.35 3d2dA1 ASP 435 HB2 0.02 0.17 0.27 -0.04 2.71 3.13 3d2dA1 ASP 435 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 3d2dA1 TRP 436 H 0.29 0.54 -0.12 -0.55 7.97 8.13 3d2dA1 TRP 436 HA 0.01 0.00 0.43 -0.75 4.62 4.31 3d2dA1 TRP 436 HB2 0.04 0.00 0.12 -0.04 3.23 3.35 3d2dA1 TRP 436 HB3 0.10 0.18 0.20 -0.04 3.23 3.67 3d2dA1 TRP 436 HD1 0.02 -0.03 -0.01 -0.04 7.22 7.16 3d2dA1 TRP 436 HE1 0.02 0.45 -0.09 -0.04 10.20 10.53 3d2dA1 TRP 436 HE3 0.11 0.04 -0.07 -0.04 7.59 7.63 3d2dA1 TRP 436 HZ2 0.05 -0.01 -0.18 -0.04 7.44 7.27 3d2dA1 TRP 436 HZ3 0.08 0.08 -0.13 -0.04 7.13 7.11 3d2dA1 TRP 436 HH2 0.08 -0.02 -0.04 -0.04 7.19 7.17 3d2dA1 LEU 437 H 0.49 0.53 -0.11 -0.55 8.37 8.73 3d2dA1 LEU 437 HA -0.33 -0.00 0.32 -0.75 4.35 3.58 3d2dA1 LEU 437 HB2 0.49 0.06 0.06 -0.04 1.64 2.20 3d2dA1 LEU 437 HB3 0.20 0.10 0.10 -0.04 1.64 2.01 3d2dA1 LEU 437 HG 0.05 -0.05 -0.20 -0.04 1.64 1.39 3d2dA1 LEU 437 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 3d2dA1 LEU 437 HD23 0.15 0.02 -0.17 -0.04 0.89 0.85 3d2dA1 GLU 438 H 0.02 0.54 -0.32 -0.55 8.60 8.30 3d2dA1 GLU 438 HA -0.01 0.00 0.50 -0.75 4.29 4.02 3d2dA1 GLU 438 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 3d2dA1 GLU 438 HB3 -0.00 0.16 0.16 -0.04 1.99 2.27 3d2dA1 GLU 438 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.13 3d2dA1 GLU 438 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 3d2dA1 LYS 439 H -0.13 0.55 -0.12 -0.55 8.42 8.16 3d2dA1 LYS 439 HA -0.08 0.01 0.48 -0.75 4.32 3.98 3d2dA1 LYS 439 HB2 -0.25 0.17 0.20 -0.04 1.87 1.95 3d2dA1 LYS 439 HB3 -0.13 -0.08 0.03 -0.04 1.79 1.57 3d2dA1 LYS 439 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 3d2dA1 LYS 439 HG3 -0.04 0.32 0.09 -0.04 1.46 1.78 3d2dA1 LYS 439 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 3d2dA1 LYS 439 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3d2dA1 LYS 439 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3d2dA1 LYS 439 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 3d2dA1 VAL 440 H -0.52 0.55 -0.11 -0.55 8.24 7.62 3d2dA1 VAL 440 HA -0.28 0.02 0.39 -0.75 4.13 3.51 3d2dA1 VAL 440 HB -0.79 0.10 0.10 -0.04 2.12 1.48 3d2dA1 VAL 440 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.20 3d2dA1 VAL 440 HG23 -1.54 0.04 -0.07 -0.04 0.95 -0.67 3d2dA1 TYR 441 H -0.19 0.54 -0.13 -0.55 8.29 7.96 3d2dA1 TYR 441 HA -0.50 0.02 0.36 -0.75 4.56 3.69 3d2dA1 TYR 441 HB2 -0.18 0.09 0.13 -0.04 3.06 3.06 3d2dA1 TYR 441 HB3 -0.12 0.07 0.09 -0.04 2.98 2.97 3d2dA1 TYR 441 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 3d2dA1 TYR 441 HE2 0.11 0.13 -0.05 -0.04 6.85 6.99 3d2dA1 GLU 442 H -0.04 0.48 -0.26 -0.55 8.60 8.23 3d2dA1 GLU 442 HA -0.11 0.02 0.44 -0.75 4.29 3.89 3d2dA1 GLU 442 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 3d2dA1 GLU 442 HB3 -0.03 0.11 0.19 -0.04 1.99 2.21 3d2dA1 GLU 442 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 3d2dA1 GLU 442 HG3 -0.04 0.01 -0.29 -0.04 2.34 1.99 3d2dA1 PHE 443 H 0.01 0.47 -0.29 -0.55 8.34 7.97 3d2dA1 PHE 443 HA -0.12 -0.01 0.39 -0.75 4.62 4.13 3d2dA1 PHE 443 HB2 -0.09 -0.05 0.09 -0.04 3.15 3.07 3d2dA1 PHE 443 HB3 -0.16 0.12 0.19 -0.04 3.06 3.16 3d2dA1 PHE 443 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.22 3d2dA1 PHE 443 HE2 0.10 0.01 -0.04 -0.04 7.38 7.42 3d2dA1 PHE 443 HZ 0.06 -0.00 0.09 -0.04 7.32 7.43 3d2dA1 MET 444 H -0.24 0.38 -0.47 -0.55 8.47 7.60 3d2dA1 MET 444 HA -0.28 0.02 0.56 -0.75 4.52 4.08 3d2dA1 MET 444 HB2 -0.30 0.15 0.06 -0.04 2.15 2.02 3d2dA1 MET 444 HB3 -0.04 -0.10 0.01 -0.04 2.03 1.86 3d2dA1 MET 444 HG2 0.00 0.16 -0.06 -0.04 2.63 2.69 3d2dA1 MET 444 HG3 0.00 -0.07 -0.10 -0.04 2.56 2.35 3d2dA1 MET 444 HE3 0.08 -0.03 -0.08 -0.04 2.10 2.04 3d2dA1 LYS 445 H -0.35 0.37 -0.37 -0.55 8.42 7.51 3d2dA1 LYS 445 HA -0.32 0.01 0.26 -0.75 4.32 3.52 3d2dA1 LYS 445 HB2 -0.27 0.02 0.17 -0.04 1.87 1.75 3d2dA1 LYS 445 HB3 -0.25 0.11 0.14 -0.04 1.79 1.75 3d2dA1 LYS 445 HG2 -0.19 -0.02 -0.20 -0.04 1.46 1.01 3d2dA1 LYS 445 HG3 -0.19 -0.01 0.06 -0.04 1.46 1.29 3d2dA1 LYS 445 HD2 -0.10 -0.07 0.01 -0.04 1.69 1.49 3d2dA1 LYS 445 HD3 -0.11 -0.01 0.03 -0.04 1.68 1.55 3d2dA1 LYS 445 HE2 -0.13 0.13 0.07 -0.04 2.99 3.01 3d2dA1 LYS 445 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 3d2dA1 PRO 446 HA -0.30 0.09 0.51 -0.51 4.44 4.24 3d2dA1 PRO 446 HB2 -1.09 -0.00 -0.06 -0.04 2.28 1.09 3d2dA1 PRO 446 HB3 -0.39 -0.03 0.07 -0.04 2.02 1.63 3d2dA1 PRO 446 HG2 -0.63 0.02 0.02 -0.04 2.03 1.40 3d2dA1 PRO 446 HG3 -0.35 -0.01 0.02 -0.04 2.03 1.64 3d2dA1 PRO 446 HD2 -0.87 0.23 -0.31 -0.04 3.68 2.69 3d2dA1 PRO 446 HD3 -0.41 0.17 0.02 -0.04 3.65 3.38 3d2dA1 PHE 447 H -0.57 0.40 -0.27 -0.55 8.34 7.35 3d2dA1 PHE 447 HA -0.13 0.11 0.59 -0.75 4.62 4.44 3d2dA1 PHE 447 HB2 -0.22 0.05 0.03 -0.04 3.15 2.97 3d2dA1 PHE 447 HB3 -0.17 -0.09 0.13 -0.04 3.06 2.89 3d2dA1 PHE 447 HD2 -0.31 0.04 -0.00 -0.04 7.28 6.97 3d2dA1 PHE 447 HE2 -0.79 0.03 -0.02 -0.04 7.38 6.56 3d2dA1 PHE 447 HZ -0.20 -0.04 -0.05 -0.04 7.32 6.98 3d2dA1 VAL 448 H -0.14 0.28 -0.22 -0.55 8.24 7.61 3d2dA1 VAL 448 HA -0.04 0.06 0.80 -0.75 4.13 4.19 3d2dA1 VAL 448 HB -0.07 -0.11 0.21 -0.04 2.12 2.11 3d2dA1 VAL 448 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 3d2dA1 VAL 448 HG23 -0.17 0.11 -0.04 -0.04 0.95 0.81 3d2dA1 SER 449 H -0.08 0.29 0.34 -0.55 8.46 8.46 3d2dA1 SER 449 HA -0.06 0.01 0.49 -0.75 4.49 4.18 3d2dA1 SER 449 HB2 -0.06 0.14 0.17 -0.04 3.95 4.15 3d2dA1 SER 449 HB3 -0.08 -0.04 0.16 -0.04 3.93 3.93 3d2dA1 LYS 450 H -0.05 0.22 0.19 -0.55 8.42 8.23 3d2dA1 LYS 450 HA -0.06 0.08 0.67 -0.75 4.32 4.26 3d2dA1 LYS 450 HB2 -0.05 -0.02 -0.03 -0.04 1.87 1.72 3d2dA1 LYS 450 HB3 -0.06 -0.09 0.04 -0.04 1.79 1.63 3d2dA1 LYS 450 HG2 -0.10 0.17 -0.21 -0.04 1.46 1.28 3d2dA1 LYS 450 HG3 -0.08 0.09 -0.28 -0.04 1.46 1.15 3d2dA1 LYS 450 HD2 -0.06 -0.09 -0.02 -0.04 1.69 1.48 3d2dA1 LYS 450 HD3 -0.09 -0.09 -0.02 -0.04 1.68 1.44 3d2dA1 LYS 450 HE2 -0.10 -0.14 0.05 -0.04 2.99 2.77 3d2dA1 LYS 450 HE3 -0.15 0.06 0.08 -0.04 2.99 2.95 3d2dA1 ASN 451 H -0.04 0.08 0.01 -0.55 8.53 8.04 3d2dA1 ASN 451 HA -0.03 -0.04 0.36 -0.75 4.76 4.30 3d2dA1 ASN 451 HB2 -0.02 0.11 -0.04 -0.04 2.88 2.89 3d2dA1 ASN 451 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.84 3d2dA1 ASN 451 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 3d2dA1 ASN 451 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.60 3d2dA1 PRO 452 HA -0.03 -0.09 0.26 -0.51 4.44 4.07 3d2dA1 PRO 452 HB2 -0.04 0.13 -0.32 -0.04 2.28 2.02 3d2dA1 PRO 452 HB3 -0.05 0.03 -0.02 -0.04 2.02 1.94 3d2dA1 PRO 452 HG2 -0.02 0.11 -0.22 -0.04 2.03 1.85 3d2dA1 PRO 452 HG3 -0.03 -0.02 -0.11 -0.04 2.03 1.82 3d2dA1 PRO 452 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 3d2dA1 PRO 452 HD3 -0.01 0.16 0.45 -0.04 3.65 4.20 3d2dA1 ARG 453 H -0.03 0.09 0.04 -0.55 8.46 8.02 3d2dA1 ARG 453 HA -0.05 0.21 0.39 -0.75 4.34 4.14 3d2dA1 ARG 453 HB2 -0.05 -0.04 0.18 -0.04 1.90 1.95 3d2dA1 ARG 453 HB3 0.02 -0.06 0.20 -0.04 1.80 1.92 3d2dA1 ARG 453 HG2 0.06 0.09 -0.06 -0.04 1.67 1.72 3d2dA1 ARG 453 HG3 -0.07 0.09 0.10 -0.04 1.67 1.74 3d2dA1 ARG 453 HD2 -0.15 -0.02 0.07 -0.04 3.22 3.08 3d2dA1 ARG 453 HD3 0.00 -0.07 0.03 -0.04 3.22 3.15 3d2dA1 LEU 454 H -0.06 0.07 0.13 -0.55 8.37 7.97 3d2dA1 LEU 454 HA -0.01 0.11 0.28 -0.75 4.35 3.98 3d2dA1 LEU 454 HB2 -0.24 -0.14 0.10 -0.04 1.64 1.32 3d2dA1 LEU 454 HB3 -0.34 0.12 0.14 -0.04 1.64 1.52 3d2dA1 LEU 454 HG -0.06 0.01 0.12 -0.04 1.64 1.68 3d2dA1 LEU 454 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 3d2dA1 LEU 454 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 3d2dA1 GLY 455 H 0.07 0.88 0.27 -0.55 8.43 9.10 3d2dA1 GLY 455 HA2 0.13 0.09 0.53 -0.51 4.01 4.26 3d2dA1 GLY 455 HA3 0.21 -0.01 0.24 -0.51 4.01 3.94 3d2dA1 TYR 456 H 0.38 0.21 0.06 -0.55 8.29 8.39 3d2dA1 TYR 456 HA 0.27 0.30 0.98 -0.75 4.56 5.36 3d2dA1 TYR 456 HB2 0.16 0.12 -0.11 -0.04 3.06 3.19 3d2dA1 TYR 456 HB3 0.01 -0.02 0.08 -0.04 2.98 3.00 3d2dA1 TYR 456 HD2 0.08 0.12 0.04 -0.04 7.15 7.35 3d2dA1 TYR 456 HE2 0.17 0.16 0.02 -0.04 6.85 7.15 3d2dA1 VAL 457 H 0.02 0.37 0.16 -0.55 8.24 8.25 3d2dA1 VAL 457 HA -1.08 0.06 0.19 -0.75 4.13 2.54 3d2dA1 VAL 457 HB -0.36 0.13 0.09 -0.04 2.12 1.95 3d2dA1 VAL 457 HG13 0.07 0.04 -0.04 -0.04 0.97 0.99 3d2dA1 VAL 457 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3d2dA1 ASN 458 H -1.11 0.15 -0.22 -0.55 8.53 6.81 3d2dA1 ASN 458 HA -0.30 0.08 0.63 -0.75 4.76 4.42 3d2dA1 ASN 458 HB2 -1.19 0.01 0.02 -0.04 2.88 1.67 3d2dA1 ASN 458 HB3 -0.22 -0.01 0.03 -0.04 2.79 2.55 3d2dA1 ASN 458 HD21 -0.19 0.34 -0.01 -0.04 7.03 7.12 3d2dA1 ASN 458 HD22 0.01 -0.13 -0.18 -0.04 7.74 7.40 3d2dA1 HIS 459 H -0.15 0.51 -0.38 -0.55 8.41 7.84 3d2dA1 HIS 459 HA 0.28 0.11 0.82 -0.75 4.63 5.08 3d2dA1 HIS 459 HB2 0.25 0.04 0.15 -0.04 3.26 3.66 3d2dA1 HIS 459 HB3 0.31 0.02 0.17 -0.04 3.20 3.65 3d2dA1 HIS 459 HD2 0.27 0.03 -0.12 -0.04 6.97 7.10 3d2dA1 HIS 459 HE1 0.45 -0.06 -0.09 -0.04 7.75 8.01 3d2dA1 ILE 460 H -0.09 0.17 -0.44 -0.55 8.25 7.34 3d2dA1 ILE 460 HA 0.02 0.03 0.28 -0.75 4.18 3.76 3d2dA1 ILE 460 HB -0.14 0.28 0.16 -0.04 1.89 2.15 3d2dA1 ILE 460 HG12 0.02 -0.08 -0.22 -0.04 1.49 1.16 3d2dA1 ILE 460 HG13 0.08 0.04 -0.00 -0.04 1.21 1.29 3d2dA1 ILE 460 HG23 -0.05 -0.05 -0.04 -0.04 0.93 0.75 3d2dA1 ILE 460 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.85 3d2dA1 ASP 461 H 0.31 0.19 0.11 -0.55 8.40 8.46 3d2dA1 ASP 461 HA 0.09 0.17 1.02 -0.75 4.63 5.16 3d2dA1 ASP 461 HB2 0.14 0.22 0.08 -0.04 2.71 3.10 3d2dA1 ASP 461 HB3 0.10 -0.00 0.25 -0.04 2.70 3.01 3d2dA1 LEU 462 H 0.02 0.22 0.07 -0.55 8.37 8.13 3d2dA1 LEU 462 HA -0.17 0.27 0.38 -0.75 4.35 4.08 3d2dA1 LEU 462 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 3d2dA1 LEU 462 HB3 -0.07 0.03 0.05 -0.04 1.64 1.60 3d2dA1 LEU 462 HG -0.03 -0.05 -0.02 -0.04 1.64 1.49 3d2dA1 LEU 462 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 3d2dA1 LEU 462 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 3d2dA1 ASP 463 H -0.01 0.04 -0.41 -0.55 8.40 7.46 3d2dA1 ASP 463 HA -0.02 0.07 0.50 -0.75 4.63 4.43 3d2dA1 ASP 463 HB2 -0.05 0.01 0.01 -0.04 2.71 2.64 3d2dA1 ASP 463 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.67 3d2dA1 LEU 464 H -0.03 0.49 -0.21 -0.55 8.37 8.08 3d2dA1 LEU 464 HA 0.07 0.03 0.39 -0.75 4.35 4.08 3d2dA1 LEU 464 HB2 0.02 0.11 0.07 -0.04 1.64 1.79 3d2dA1 LEU 464 HB3 0.16 -0.05 0.10 -0.04 1.64 1.81 3d2dA1 LEU 464 HG 0.03 -0.05 0.14 -0.04 1.64 1.71 3d2dA1 LEU 464 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 3d2dA1 LEU 464 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 3d2dA1 GLY 465 H -0.10 0.25 -1.01 -0.55 8.43 7.02 3d2dA1 GLY 465 HA2 -0.07 -0.03 0.26 -0.51 4.01 3.66 3d2dA1 GLY 465 HA3 0.07 0.15 0.82 -0.51 4.01 4.54 3d2dA1 GLY 466 H -0.17 0.27 0.22 -0.55 8.43 8.20 3d2dA1 GLY 466 HA2 -0.90 0.22 0.39 -0.51 4.01 3.21 3d2dA1 GLY 466 HA3 -0.32 -0.06 0.32 -0.51 4.01 3.44 3d2dA1 ILE 467 H -0.17 0.40 0.37 -0.55 8.25 8.30 3d2dA1 ILE 467 HA -0.16 0.12 0.95 -0.75 4.18 4.34 3d2dA1 ILE 467 HB -0.59 0.06 0.09 -0.04 1.89 1.41 3d2dA1 ILE 467 HG12 0.49 0.05 -0.21 -0.04 1.49 1.78 3d2dA1 ILE 467 HG13 0.01 0.09 -0.05 -0.04 1.21 1.22 3d2dA1 ILE 467 HG23 -1.38 -0.04 -0.29 -0.04 0.93 -0.82 3d2dA1 ILE 467 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 3d2dA1 ASP 468 H -0.20 0.19 0.08 -0.55 8.40 7.92 3d2dA1 ASP 468 HA -0.08 0.16 0.86 -0.75 4.63 4.83 3d2dA1 ASP 468 HB2 -0.06 0.09 0.09 -0.04 2.71 2.79 3d2dA1 ASP 468 HB3 -0.07 -0.02 0.26 -0.04 2.70 2.83 3d2dA1 TRP 469 H 0.09 0.32 0.01 -0.55 7.97 7.83 3d2dA1 TRP 469 HA 0.02 0.11 0.29 -0.75 4.62 4.28 3d2dA1 TRP 469 HB2 0.00 -0.02 0.01 -0.04 3.23 3.18 3d2dA1 TRP 469 HB3 0.00 0.11 0.08 -0.04 3.23 3.38 3d2dA1 TRP 469 HD1 -0.02 -0.07 -0.13 -0.04 7.22 6.97 3d2dA1 TRP 469 HE1 -0.06 0.21 -0.00 -0.04 10.20 10.31 3d2dA1 TRP 469 HE3 0.01 -0.04 -0.01 -0.04 7.59 7.52 3d2dA1 TRP 469 HZ2 0.03 0.20 -0.17 -0.04 7.44 7.45 3d2dA1 TRP 469 HZ3 0.02 0.02 0.01 -0.04 7.13 7.15 3d2dA1 TRP 469 HH2 0.03 -0.05 -0.00 -0.04 7.19 7.13 3d2dA1 GLY 470 H 0.09 -0.08 -0.67 -0.55 8.43 7.22 3d2dA1 GLY 470 HA2 0.09 0.25 0.71 -0.51 4.01 4.54 3d2dA1 GLY 470 HA3 0.07 0.00 0.22 -0.51 4.01 3.79 3d2dA1 ASN 471 H 0.02 0.40 -0.17 -0.55 8.53 8.22 3d2dA1 ASN 471 HA 0.01 0.13 0.80 -0.75 4.76 4.95 3d2dA1 ASN 471 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 3d2dA1 ASN 471 HB3 -0.04 0.10 0.29 -0.04 2.79 3.10 3d2dA1 ASN 471 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 3d2dA1 ASN 471 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 3d2dA1 LYS 472 H 0.02 0.29 0.12 -0.55 8.42 8.30 3d2dA1 LYS 472 HA 0.05 0.12 0.30 -0.75 4.32 4.03 3d2dA1 LYS 472 HB2 0.04 0.12 0.06 -0.04 1.87 2.04 3d2dA1 LYS 472 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 3d2dA1 LYS 472 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 3d2dA1 LYS 472 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.42 3d2dA1 LYS 472 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 3d2dA1 LYS 472 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3d2dA1 LYS 472 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 3d2dA1 LYS 472 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 3d2dA1 THR 473 H 0.00 0.08 -0.18 -0.55 8.28 7.64 3d2dA1 THR 473 HA 0.00 0.11 0.45 -0.75 4.39 4.19 3d2dA1 THR 473 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 3d2dA1 THR 473 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 3d2dA1 VAL 474 H -0.03 0.18 -0.27 -0.55 8.24 7.57 3d2dA1 VAL 474 HA -0.04 0.11 0.56 -0.75 4.13 4.00 3d2dA1 VAL 474 HB -0.08 0.15 0.20 -0.04 2.12 2.34 3d2dA1 VAL 474 HG13 -0.17 -0.03 -0.13 -0.04 0.97 0.60 3d2dA1 VAL 474 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.88 3d2dA1 VAL 475 H -0.03 0.52 0.06 -0.55 8.24 8.23 3d2dA1 VAL 475 HA -0.14 0.04 0.33 -0.75 4.13 3.61 3d2dA1 VAL 475 HB 0.08 -0.04 0.06 -0.04 2.12 2.17 3d2dA1 VAL 475 HG13 0.29 0.01 -0.09 -0.04 0.97 1.14 3d2dA1 VAL 475 HG23 0.12 0.11 -0.15 -0.04 0.95 0.98 3d2dA1 ASN 476 H 0.01 0.42 -0.41 -0.55 8.53 8.00 3d2dA1 ASN 476 HA 0.04 0.06 0.51 -0.75 4.76 4.62 3d2dA1 ASN 476 HB2 0.01 0.14 0.07 -0.04 2.88 3.06 3d2dA1 ASN 476 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 3d2dA1 ASN 476 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.92 3d2dA1 ASN 476 HD22 0.01 -0.03 0.00 -0.04 7.74 7.69 3d2dA1 ASN 477 H -0.02 0.42 -0.46 -0.55 8.53 7.92 3d2dA1 ASN 477 HA 0.00 0.14 0.88 -0.75 4.76 5.02 3d2dA1 ASN 477 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 3d2dA1 ASN 477 HB3 -0.03 0.05 0.16 -0.04 2.79 2.92 3d2dA1 ASN 477 HD21 -0.02 -0.01 0.03 -0.04 7.03 7.00 3d2dA1 ASN 477 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 3d2dA1 ALA 478 H 0.00 0.42 -0.30 -0.55 8.40 7.97 3d2dA1 ALA 478 HA -0.14 0.03 0.31 -0.75 4.34 3.79 3d2dA1 ALA 478 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3d2dA1 ILE 479 H 0.04 0.13 -0.25 -0.55 8.25 7.62 3d2dA1 ILE 479 HA 0.12 0.17 0.36 -0.75 4.18 4.08 3d2dA1 ILE 479 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 3d2dA1 ILE 479 HG12 0.07 0.12 -0.10 -0.04 1.49 1.54 3d2dA1 ILE 479 HG13 0.09 0.00 -0.09 -0.04 1.21 1.17 3d2dA1 ILE 479 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 3d2dA1 ILE 479 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.73 3d2dA1 GLU 480 H -0.01 0.17 -0.17 -0.55 8.60 8.04 3d2dA1 GLU 480 HA -0.04 0.11 0.58 -0.75 4.29 4.19 3d2dA1 GLU 480 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 3d2dA1 GLU 480 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 3d2dA1 GLU 480 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3d2dA1 GLU 480 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 3d2dA1 ILE 481 H -0.08 0.53 0.01 -0.55 8.25 8.15 3d2dA1 ILE 481 HA -0.13 0.02 0.50 -0.75 4.18 3.82 3d2dA1 ILE 481 HB -0.06 0.09 0.06 -0.04 1.89 1.95 3d2dA1 ILE 481 HG12 -0.03 -0.07 0.07 -0.04 1.49 1.41 3d2dA1 ILE 481 HG13 -0.05 0.32 0.17 -0.04 1.21 1.61 3d2dA1 ILE 481 HG23 0.14 -0.01 0.04 -0.04 0.93 1.05 3d2dA1 ILE 481 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 3d2dA1 SER 482 H -0.25 0.39 -0.38 -0.55 8.46 7.67 3d2dA1 SER 482 HA -2.21 0.05 0.41 -0.75 4.49 1.98 3d2dA1 SER 482 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 3d2dA1 SER 482 HB3 -0.08 -0.06 0.00 -0.04 3.93 3.74 3d2dA1 ARG 483 H -0.36 0.25 -0.48 -0.55 8.46 7.32 3d2dA1 ARG 483 HA -0.65 -0.05 0.40 -0.75 4.34 3.29 3d2dA1 ARG 483 HB2 -0.12 0.06 0.24 -0.04 1.90 2.04 3d2dA1 ARG 483 HB3 -0.21 0.17 0.14 -0.04 1.80 1.86 3d2dA1 ARG 483 HG2 -0.09 -0.01 -0.01 -0.04 1.67 1.52 3d2dA1 ARG 483 HG3 -0.19 -0.07 -0.06 -0.04 1.67 1.31 3d2dA1 ARG 483 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3d2dA1 ARG 483 HD3 -0.11 -0.04 0.03 -0.04 3.22 3.06 3d2dA1 SER 484 H -0.52 0.35 -0.33 -0.55 8.46 7.41 3d2dA1 SER 484 HA -0.17 -0.02 0.33 -0.75 4.49 3.87 3d2dA1 SER 484 HB2 -0.05 0.11 0.15 -0.04 3.95 4.12 3d2dA1 SER 484 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 3d2dA1 TRP 485 H -0.77 0.26 -0.12 -0.55 7.97 6.79 3d2dA1 TRP 485 HA -0.36 0.14 0.79 -0.75 4.62 4.43 3d2dA1 TRP 485 HB2 -0.48 -0.08 0.03 -0.04 3.23 2.66 3d2dA1 TRP 485 HB3 -0.16 0.06 -0.00 -0.04 3.23 3.08 3d2dA1 TRP 485 HD1 0.28 -0.03 -0.20 -0.04 7.22 7.24 3d2dA1 TRP 485 HE1 0.15 0.05 -0.10 -0.04 10.20 10.26 3d2dA1 TRP 485 HE3 -0.05 0.24 -0.01 -0.04 7.59 7.74 3d2dA1 TRP 485 HZ2 -0.03 0.02 -0.14 -0.04 7.44 7.25 3d2dA1 TRP 485 HZ3 -0.04 -0.07 0.09 -0.04 7.13 7.06 3d2dA1 TRP 485 HH2 -0.07 0.01 -0.29 -0.04 7.19 6.80 3d2dA1 GLY 486 H -0.79 0.54 -0.12 -0.55 8.43 7.51 3d2dA1 GLY 486 HA2 0.08 0.06 0.38 -0.51 4.01 4.03 3d2dA1 GLY 486 HA3 -0.95 0.10 0.26 -0.51 4.01 2.91 3d2dA1 GLU 487 H -0.43 0.69 0.10 -0.55 8.60 8.41 3d2dA1 GLU 487 HA -0.02 0.07 0.59 -0.75 4.29 4.17 3d2dA1 GLU 487 HB2 -0.15 0.15 0.06 -0.04 2.09 2.11 3d2dA1 GLU 487 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 3d2dA1 GLU 487 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 3d2dA1 GLU 487 HG3 -0.22 -0.01 0.07 -0.04 2.34 2.14 3d2dA1 SER 488 H -0.20 0.17 -0.66 -0.55 8.46 7.22 3d2dA1 SER 488 HA -0.04 0.05 0.33 -0.75 4.49 4.08 3d2dA1 SER 488 HB2 -0.12 0.14 0.12 -0.04 3.95 4.04 3d2dA1 SER 488 HB3 -0.36 0.09 0.11 -0.04 3.93 3.73 3d2dA1 TYR 489 H -0.23 0.44 -0.15 -0.55 8.29 7.80 3d2dA1 TYR 489 HA -0.07 0.17 0.48 -0.75 4.56 4.38 3d2dA1 TYR 489 HB2 -0.92 0.10 0.15 -0.04 3.06 2.34 3d2dA1 TYR 489 HB3 -1.21 -0.09 -0.01 -0.04 2.98 1.63 3d2dA1 TYR 489 HD2 0.12 0.01 -0.38 -0.04 7.15 6.86 3d2dA1 TYR 489 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.82 3d2dA1 PHE 490 H 0.05 0.50 0.05 -0.55 8.34 8.39 3d2dA1 PHE 490 HA 0.04 0.33 0.96 -0.75 4.62 5.18 3d2dA1 PHE 490 HB2 0.29 -0.04 -0.09 -0.04 3.15 3.27 3d2dA1 PHE 490 HB3 0.20 -0.01 -0.03 -0.04 3.06 3.18 3d2dA1 PHE 490 HD2 0.28 0.08 -0.11 -0.04 7.28 7.48 3d2dA1 PHE 490 HE2 0.31 0.23 0.03 -0.04 7.38 7.90 3d2dA1 PHE 490 HZ 0.21 -0.01 -0.15 -0.04 7.32 7.33 3d2dA1 LEU 491 H 0.09 0.24 -0.02 -0.55 8.37 8.13 3d2dA1 LEU 491 HA 0.06 0.13 0.48 -0.75 4.35 4.27 3d2dA1 LEU 491 HB2 0.02 0.12 -0.13 -0.04 1.64 1.62 3d2dA1 LEU 491 HB3 0.05 -0.15 0.26 -0.04 1.64 1.77 3d2dA1 LEU 491 HG 0.06 0.12 -0.08 -0.04 1.64 1.70 3d2dA1 LEU 491 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3d2dA1 LEU 491 HD23 0.04 0.02 0.07 -0.04 0.89 0.97 3d2dA1 SER 492 H 0.09 0.20 0.27 -0.55 8.46 8.48 3d2dA1 SER 492 HA 0.12 0.05 0.46 -0.75 4.49 4.37 3d2dA1 SER 492 HB2 0.09 0.07 0.09 -0.04 3.95 4.15 3d2dA1 SER 492 HB3 0.07 -0.03 0.11 -0.04 3.93 4.03 3d2dA1 ASN 493 H 0.22 0.62 -0.09 -0.55 8.53 8.74 3d2dA1 ASN 493 HA 0.27 -0.02 0.46 -0.75 4.76 4.72 3d2dA1 ASN 493 HB2 0.36 0.26 0.11 -0.04 2.88 3.57 3d2dA1 ASN 493 HB3 0.65 -0.11 0.06 -0.04 2.79 3.35 3d2dA1 ASN 493 HD21 0.25 0.68 0.06 -0.04 7.03 7.98 3d2dA1 ASN 493 HD22 0.26 0.31 0.03 -0.04 7.74 8.30 3d2dA1 TYR 494 H 0.36 0.40 -0.73 -0.55 8.29 7.78 3d2dA1 TYR 494 HA 0.20 0.08 0.21 -0.75 4.56 4.29 3d2dA1 TYR 494 HB2 0.24 0.08 -0.18 -0.04 3.06 3.16 3d2dA1 TYR 494 HB3 0.13 0.04 -0.06 -0.04 2.98 3.05 3d2dA1 TYR 494 HD2 0.19 0.02 -0.10 -0.04 7.15 7.22 3d2dA1 TYR 494 HE2 0.08 0.05 -0.06 -0.04 6.85 6.88 3d2dA1 GLU 495 H 0.16 0.31 -0.32 -0.55 8.60 8.21 3d2dA1 GLU 495 HA -0.06 0.07 0.44 -0.75 4.29 3.98 3d2dA1 GLU 495 HB2 0.06 0.16 0.13 -0.04 2.09 2.40 3d2dA1 GLU 495 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 3d2dA1 GLU 495 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 3d2dA1 GLU 495 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 3d2dA1 ARG 496 H 0.07 0.26 -0.14 -0.55 8.46 8.10 3d2dA1 ARG 496 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 3d2dA1 ARG 496 HB2 -0.25 -0.02 0.09 -0.04 1.90 1.69 3d2dA1 ARG 496 HB3 -0.21 0.18 0.05 -0.04 1.80 1.78 3d2dA1 ARG 496 HG2 -0.29 -0.00 -0.04 -0.04 1.67 1.30 3d2dA1 ARG 496 HG3 -0.30 -0.08 0.07 -0.04 1.67 1.32 3d2dA1 ARG 496 HD2 -0.84 -0.02 -0.02 -0.04 3.22 2.30 3d2dA1 ARG 496 HD3 -2.82 0.11 -0.07 -0.04 3.22 0.41 3d2dA1 LEU 497 H 0.23 0.46 -0.35 -0.55 8.37 8.15 3d2dA1 LEU 497 HA 0.27 0.02 0.47 -0.75 4.35 4.34 3d2dA1 LEU 497 HB2 0.09 0.13 0.07 -0.04 1.64 1.89 3d2dA1 LEU 497 HB3 0.32 -0.01 -0.01 -0.04 1.64 1.89 3d2dA1 LEU 497 HG 0.14 0.12 -0.04 -0.04 1.64 1.82 3d2dA1 LEU 497 HD13 -0.67 0.00 -0.08 -0.04 0.93 0.14 3d2dA1 LEU 497 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.54 3d2dA1 ILE 498 H -0.01 0.39 -0.34 -0.55 8.25 7.74 3d2dA1 ILE 498 HA 0.06 0.18 0.52 -0.75 4.18 4.19 3d2dA1 ILE 498 HB -0.08 0.07 0.13 -0.04 1.89 1.97 3d2dA1 ILE 498 HG12 -0.26 0.09 -0.02 -0.04 1.49 1.26 3d2dA1 ILE 498 HG13 -0.51 0.34 0.10 -0.04 1.21 1.11 3d2dA1 ILE 498 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 3d2dA1 ILE 498 HD13 -0.42 -0.05 -0.04 -0.04 0.88 0.33 3d2dA1 ARG 499 H 0.04 0.36 -0.08 -0.55 8.46 8.23 3d2dA1 ARG 499 HA 0.04 0.05 0.57 -0.75 4.34 4.25 3d2dA1 ARG 499 HB2 0.01 0.10 0.12 -0.04 1.90 2.09 3d2dA1 ARG 499 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3d2dA1 ARG 499 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 3d2dA1 ARG 499 HG3 -0.01 0.20 0.06 -0.04 1.67 1.88 3d2dA1 ARG 499 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 3d2dA1 ARG 499 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 3d2dA1 ALA 500 H 0.12 0.59 -0.14 -0.55 8.40 8.42 3d2dA1 ALA 500 HA 0.09 -0.05 0.33 -0.75 4.34 3.96 3d2dA1 ALA 500 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 3d2dA1 LYS 501 H 0.34 0.43 -0.37 -0.55 8.42 8.27 3d2dA1 LYS 501 HA 0.50 0.01 0.42 -0.75 4.32 4.50 3d2dA1 LYS 501 HB2 0.25 0.04 0.01 -0.04 1.87 2.13 3d2dA1 LYS 501 HB3 0.17 0.05 0.10 -0.04 1.79 2.07 3d2dA1 LYS 501 HG2 -0.01 0.12 -0.60 -0.04 1.46 0.93 3d2dA1 LYS 501 HG3 0.04 -0.10 -0.44 -0.04 1.46 0.92 3d2dA1 LYS 501 HD2 0.02 -0.19 0.09 -0.04 1.69 1.57 3d2dA1 LYS 501 HD3 -0.31 -0.03 -0.02 -0.04 1.68 1.28 3d2dA1 LYS 501 HE2 -0.19 0.29 0.06 -0.04 2.99 3.11 3d2dA1 LYS 501 HE3 -0.11 -0.01 0.06 -0.04 2.99 2.89 3d2dA1 THR 502 H 0.12 0.40 -0.31 -0.55 8.28 7.94 3d2dA1 THR 502 HA 0.06 0.06 0.32 -0.75 4.39 4.08 3d2dA1 THR 502 HB 0.05 0.08 0.13 -0.04 4.32 4.55 3d2dA1 THR 502 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 3d2dA1 LEU 503 H 0.10 0.31 -0.35 -0.55 8.37 7.89 3d2dA1 LEU 503 HA 0.05 0.03 0.45 -0.75 4.35 4.13 3d2dA1 LEU 503 HB2 0.08 0.10 0.14 -0.04 1.64 1.92 3d2dA1 LEU 503 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.61 3d2dA1 LEU 503 HG 0.05 0.20 0.04 -0.04 1.64 1.89 3d2dA1 LEU 503 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 3d2dA1 LEU 503 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 3d2dA1 ILE 504 H 0.15 0.38 -0.14 -0.55 8.25 8.09 3d2dA1 ILE 504 HA 0.09 0.10 0.69 -0.75 4.18 4.31 3d2dA1 ILE 504 HB 0.13 -0.04 0.06 -0.04 1.89 1.99 3d2dA1 ILE 504 HG12 0.12 -0.05 -0.00 -0.04 1.49 1.52 3d2dA1 ILE 504 HG13 0.13 -0.01 0.13 -0.04 1.21 1.43 3d2dA1 ILE 504 HG23 0.30 0.05 -0.01 -0.04 0.93 1.24 3d2dA1 ILE 504 HD13 0.08 -0.02 0.07 -0.04 0.88 0.97 3d2dA1 ASP 505 H 0.12 0.50 -0.19 -0.55 8.40 8.28 3d2dA1 ASP 505 HA 0.09 -0.03 0.64 -0.75 4.63 4.56 3d2dA1 ASP 505 HB2 0.20 0.07 -0.18 -0.04 2.71 2.76 3d2dA1 ASP 505 HB3 0.09 0.21 0.17 -0.04 2.70 3.13 3d2dA1 PRO 506 HA 0.02 0.10 0.54 -0.51 4.44 4.59 3d2dA1 PRO 506 HB2 0.02 -0.02 0.00 -0.04 2.28 2.23 3d2dA1 PRO 506 HB3 0.03 0.17 0.20 -0.04 2.02 2.37 3d2dA1 PRO 506 HG2 0.02 -0.13 0.08 -0.04 2.03 1.96 3d2dA1 PRO 506 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 3d2dA1 PRO 506 HD2 0.05 0.03 -0.12 -0.04 3.68 3.60 3d2dA1 PRO 506 HD3 0.06 0.43 -0.18 -0.04 3.65 3.92 3d2dA1 ASN 507 H -0.00 0.08 -0.16 -0.55 8.53 7.89 3d2dA1 ASN 507 HA -0.03 0.13 0.38 -0.75 4.76 4.49 3d2dA1 ASN 507 HB2 -0.04 -0.09 -0.03 -0.04 2.88 2.69 3d2dA1 ASN 507 HB3 -0.05 0.07 0.06 -0.04 2.79 2.83 3d2dA1 ASN 507 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 3d2dA1 ASN 507 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 3d2dA1 ASN 508 H -0.07 0.31 -0.77 -0.55 8.53 7.45 3d2dA1 ASN 508 HA -0.21 0.16 0.20 -0.75 4.76 4.15 3d2dA1 ASN 508 HB2 -0.24 0.06 -0.20 -0.04 2.88 2.47 3d2dA1 ASN 508 HB3 -0.30 0.09 -0.05 -0.04 2.79 2.49 3d2dA1 ASN 508 HD21 -3.41 -0.08 -0.04 -0.04 7.03 3.46 3d2dA1 ASN 508 HD22 -0.87 -0.01 -0.01 -0.04 7.74 6.81 3d2dA1 VAL 509 H -0.13 -0.06 -0.34 -0.55 8.24 7.17 3d2dA1 VAL 509 HA -0.22 0.16 0.39 -0.75 4.13 3.70 3d2dA1 VAL 509 HB -0.37 -0.11 0.02 -0.04 2.12 1.62 3d2dA1 VAL 509 HG13 -0.51 0.02 -0.10 -0.04 0.97 0.33 3d2dA1 VAL 509 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 3d2dA1 PHE 510 H -0.04 0.06 -0.23 -0.55 8.34 7.58 3d2dA1 PHE 510 HA -0.08 0.13 0.72 -0.75 4.62 4.63 3d2dA1 PHE 510 HB2 -0.12 0.15 -0.26 -0.04 3.15 2.88 3d2dA1 PHE 510 HB3 -0.08 -0.05 -0.54 -0.04 3.06 2.35 3d2dA1 PHE 510 HD2 -0.01 0.08 -0.21 -0.04 7.28 7.09 3d2dA1 PHE 510 HE2 0.02 -0.05 -0.23 -0.04 7.38 7.08 3d2dA1 PHE 510 HZ 0.02 0.10 -0.15 -0.04 7.32 7.25 3d2dA1 ASN 511 H -0.06 0.26 0.20 -0.55 8.53 8.39 3d2dA1 ASN 511 HA -0.21 0.17 0.86 -0.75 4.76 4.82 3d2dA1 ASN 511 HB2 -0.98 -0.11 0.07 -0.04 2.88 1.82 3d2dA1 ASN 511 HB3 -0.82 0.13 -0.24 -0.04 2.79 1.82 3d2dA1 ASN 511 HD21 -0.19 -0.07 0.02 -0.04 7.03 6.76 3d2dA1 ASN 511 HD22 -0.32 0.16 -0.41 -0.04 7.74 7.12 3d2dA1 HIS 512 H -0.05 0.35 0.28 -0.55 8.41 8.44 3d2dA1 HIS 512 HA 0.07 0.09 0.42 -0.75 4.63 4.47 3d2dA1 HIS 512 HB2 -0.03 -0.05 0.23 -0.04 3.26 3.37 3d2dA1 HIS 512 HB3 -0.03 0.29 0.19 -0.04 3.20 3.61 3d2dA1 HIS 512 HD2 -0.03 0.36 -0.22 -0.04 6.97 7.03 3d2dA1 HIS 512 HE1 0.05 0.10 -0.33 -0.04 7.75 7.53 3d2dA1 PRO 513 HA 0.02 0.16 0.49 -0.51 4.44 4.59 3d2dA1 PRO 513 HB2 -0.06 0.05 0.08 -0.04 2.28 2.31 3d2dA1 PRO 513 HB3 -0.10 -0.00 0.16 -0.04 2.02 2.03 3d2dA1 PRO 513 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 3d2dA1 PRO 513 HG3 0.00 0.01 0.13 -0.04 2.03 2.13 3d2dA1 PRO 513 HD2 0.13 0.13 0.22 -0.04 3.68 4.12 3d2dA1 PRO 513 HD3 0.09 0.14 0.25 -0.04 3.65 4.09 3d2dA1 GLN 514 H 0.11 0.04 -0.42 -0.55 8.47 7.65 3d2dA1 GLN 514 HA 0.07 0.26 0.94 -0.75 4.36 4.87 3d2dA1 GLN 514 HB2 0.08 -0.09 -0.02 -0.04 2.15 2.08 3d2dA1 GLN 514 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 3d2dA1 GLN 514 HG2 -1.87 0.09 -0.18 -0.04 2.40 0.40 3d2dA1 GLN 514 HG3 -0.50 -0.10 -0.28 -0.04 2.39 1.46 3d2dA1 GLN 514 HE21 -0.17 0.37 -0.21 -0.04 6.97 6.92 3d2dA1 GLN 514 HE22 -0.59 0.62 -0.04 -0.04 7.69 7.64 3d2dA1 SER 515 H -0.23 0.46 -0.07 -0.55 8.46 8.07 3d2dA1 SER 515 HA -0.16 0.09 0.56 -0.75 4.49 4.23 3d2dA1 SER 515 HB2 -0.25 0.14 0.10 -0.04 3.95 3.90 3d2dA1 SER 515 HB3 -0.78 -0.12 0.09 -0.04 3.93 3.09 3d2dA1 ILE 516 H -0.12 0.10 0.07 -0.55 8.25 7.74 3d2dA1 ILE 516 HA 0.27 0.07 0.41 -0.75 4.18 4.18 3d2dA1 ILE 516 HB -0.36 -0.03 0.04 -0.04 1.89 1.50 3d2dA1 ILE 516 HG12 0.00 -0.00 0.06 -0.04 1.49 1.51 3d2dA1 ILE 516 HG13 0.19 -0.01 -0.02 -0.04 1.21 1.32 3d2dA1 ILE 516 HG23 0.07 0.04 -0.30 -0.04 0.93 0.70 3d2dA1 ILE 516 HD13 0.45 0.01 -0.06 -0.04 0.88 1.23 3d2dA1 PRO 517 HA 0.37 0.13 0.49 -0.51 4.44 4.91 3d2dA1 PRO 517 HB2 0.20 -0.08 -0.13 -0.04 2.28 2.22 3d2dA1 PRO 517 HB3 0.46 -0.02 -0.04 -0.04 2.02 2.38 3d2dA1 PRO 517 HG2 0.21 0.01 -0.29 -0.04 2.03 1.92 3d2dA1 PRO 517 HG3 0.38 0.07 -0.04 -0.04 2.03 2.39 3d2dA1 PRO 517 HD2 0.25 -0.00 0.13 -0.04 3.68 4.02 3d2dA1 PRO 517 HD3 0.38 0.34 0.26 -0.04 3.65 4.58 3d2dA1 PRO 518 HA 0.05 0.07 0.60 -0.51 4.44 4.65 3d2dA1 PRO 518 HB2 0.02 0.10 -0.03 -0.04 2.28 2.33 3d2dA1 PRO 518 HB3 0.00 0.13 -0.04 -0.04 2.02 2.07 3d2dA1 PRO 518 HG2 0.03 -0.06 -0.01 -0.04 2.03 1.95 3d2dA1 PRO 518 HG3 -0.10 0.07 0.01 -0.04 2.03 1.97 3d2dA1 PRO 518 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 3d2dA1 PRO 518 HD3 -0.13 0.29 0.13 -0.04 3.65 3.90 3d2dA1 MET 519 H 0.05 0.14 0.12 -0.55 8.47 8.23 3d2dA1 MET 519 HA 0.05 -0.02 0.56 -0.75 4.52 4.35 3d2dA1 MET 519 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 3d2dA1 MET 519 HB3 0.03 0.02 0.01 -0.04 2.03 2.05 3d2dA1 MET 519 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.58 3d2dA1 MET 519 HG3 0.03 0.09 0.01 -0.04 2.56 2.65 3d2dA1 MET 519 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.93 3d2dA1 ALA 520 H 0.05 0.04 0.08 -0.55 8.40 8.03 3d2dA1 ALA 520 HA 0.04 0.28 0.61 -0.75 4.34 4.52 3d2dA1 ALA 520 HB3 0.06 0.03 0.04 -0.04 1.41 1.50