============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 3 0.840 43.730 63.714 -8.661 -99.200 -91.000 TYR 26 0.840 39.617 30.324 22.161 -99.200 -91.000 PHE 35 1.000 52.496 6.400 42.507 -99.200 -91.000 TYR 58 0.840 34.802 17.654 23.245 -99.200 -91.000 TYR 65 0.840 30.418 13.036 30.672 -99.200 -91.000 TYR 67 0.840 22.588 13.441 37.782 -99.200 -91.000 TYR 79 0.840 22.381 38.217 19.313 -99.200 -91.000 TYR 84 0.840 28.291 23.277 34.979 -99.200 -91.000 HIS 90 0.900 35.464 11.776 37.264 -99.200 -91.000 TYR 98 0.840 35.348 17.765 27.120 -99.200 -91.000 TYR 100 0.840 29.920 25.468 26.828 -99.200 -91.000 TYR 101 0.840 34.542 32.469 24.947 -99.200 -91.000 TYR 118 0.840 27.698 44.280 27.873 -99.200 -91.000 TRP 122 1.040 32.369 33.804 38.330 -99.200 -91.000 TRP6 122 1.020 34.323 32.686 39.059 -99.200 -91.000 PHE 124 1.000 35.354 27.352 39.730 -99.200 -91.000 TYR 139 0.840 37.780 13.530 53.997 -99.200 -91.000 TYR 144 0.840 33.572 22.857 46.482 -99.200 -91.000 TYR 145 0.840 25.883 18.867 44.520 -99.200 -91.000 PHE 148 1.000 39.424 11.794 49.103 -99.200 -91.000 HIS 165 0.900 30.980 27.614 47.270 -99.200 -91.000 TYR 167 0.840 31.127 29.358 41.738 -99.200 -91.000 PHE 171 1.000 32.172 40.587 32.899 -99.200 -91.000 PHE 175 1.000 30.291 49.307 24.549 -99.200 -91.000 TYR 192 0.840 39.572 34.980 39.694 -99.200 -91.000 PHE 203 1.000 35.580 41.132 26.392 -99.200 -91.000 TYR 220 0.840 44.361 25.013 47.498 -99.200 -91.000 PHE 222 1.000 40.450 24.296 44.795 -99.200 -91.000 PHE 223 1.000 37.902 30.141 43.065 -99.200 -91.000 PHE 234 1.000 32.019 44.221 24.097 -99.200 -91.000 TYR 235 0.840 30.756 36.382 20.869 -99.200 -91.000 PHE 246 1.000 40.147 34.513 34.775 -99.200 -91.000 PHE 254 1.000 39.224 27.512 29.822 -99.200 -91.000 PHE 257 1.000 34.575 36.639 30.941 -99.200 -91.000 HIS 261 0.900 23.248 46.369 26.280 -99.200 -91.000 PHE 282 1.000 23.270 38.406 -9.635 -99.200 -91.000 PHE 290 1.000 36.199 36.590 15.669 -99.200 -91.000 PHE 310 1.000 45.844 46.275 -7.473 -99.200 -91.000 HIS 314 0.900 45.037 34.498 -0.240 -99.200 -91.000 TYR 334 0.840 44.520 50.850 8.403 -99.200 -91.000 PHE 337 1.000 38.213 45.624 -3.854 -99.200 -91.000 TRP 341 1.040 36.629 30.285 -7.953 -99.200 -91.000 TRP6 341 1.020 37.790 32.306 -8.399 -99.200 -91.000 PHE 355 1.000 36.838 38.629 -0.217 -99.200 -91.000 TYR 372 0.840 41.088 65.188 1.477 -99.200 -91.000 TYR 374 0.840 39.032 58.843 -0.484 -99.200 -91.000 TRP 378 1.040 34.627 48.239 -11.005 -99.200 -91.000 TRP6 378 1.020 32.354 47.921 -11.602 -99.200 -91.000 TRP 388 1.040 30.609 43.988 -18.357 -99.200 -91.000 TRP6 388 1.020 31.028 44.980 -16.228 -99.200 -91.000 TYR 400 0.840 37.525 45.106 -15.670 -99.200 -91.000 PHE 404 1.000 34.312 55.549 -5.417 -99.200 -91.000 PHE 408 1.000 36.205 63.031 4.179 -99.200 -91.000 PHE 418 1.000 35.388 55.382 -15.655 -99.200 -91.000 PHE 427 1.000 26.463 49.387 -12.507 -99.200 -91.000 PHE 438 1.000 30.309 55.139 0.781 -99.200 -91.000 PHE 449 1.000 26.987 47.939 -18.173 -99.200 -91.000 TYR 458 0.840 20.653 38.716 -26.091 -99.200 -91.000 PHE 463 1.000 21.327 46.842 -13.165 -99.200 -91.000 PHE 472 1.000 34.423 58.026 3.756 -99.200 -91.000 TYR 473 0.840 35.944 50.301 5.071 -99.200 -91.000 PHE 484 1.000 27.056 48.923 -7.298 -99.200 -91.000 HIS 485 0.900 22.759 43.205 -2.433 -99.200 -91.000 HIS 486 0.900 17.537 45.940 -8.346 -99.200 -91.000 PHE 497 1.000 32.150 51.099 -3.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3holA1 GLU 24 HA -0.00 -0.04 0.20 -0.75 4.29 3.70 3holA1 GLU 24 HB2 0.00 -0.13 -0.12 -0.04 2.09 1.81 3holA1 GLU 24 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 3holA1 GLU 24 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.26 3holA1 GLU 24 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3holA1 GLU 25 H 0.01 0.03 0.09 -0.55 8.60 8.18 3holA1 GLU 25 HA -0.07 0.28 0.30 -0.75 4.29 4.05 3holA1 GLU 25 HB2 -0.21 -0.08 0.16 -0.04 2.09 1.92 3holA1 GLU 25 HB3 -0.10 0.08 0.06 -0.04 1.99 1.99 3holA1 GLU 25 HG2 -0.08 0.04 0.01 -0.04 2.34 2.26 3holA1 GLU 25 HG3 -0.25 0.01 -0.02 -0.04 2.34 2.03 3holA1 TYR 26 H 0.11 0.20 -0.08 -0.55 8.29 7.97 3holA1 TYR 26 HA 0.02 0.22 0.87 -0.75 4.56 4.92 3holA1 TYR 26 HB2 0.02 -0.01 -0.02 -0.04 3.06 3.01 3holA1 TYR 26 HB3 0.03 0.03 -0.08 -0.04 2.98 2.93 3holA1 TYR 26 HD2 0.02 0.03 -0.19 -0.04 7.15 6.97 3holA1 TYR 26 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.74 3holA1 LYS 27 H 0.19 0.64 0.31 -0.55 8.42 9.00 3holA1 LYS 27 HA 0.10 0.07 0.58 -0.75 4.32 4.32 3holA1 LYS 27 HB2 0.06 -0.01 0.10 -0.04 1.87 1.99 3holA1 LYS 27 HB3 0.06 0.03 -0.10 -0.04 1.79 1.74 3holA1 LYS 27 HG2 0.07 0.08 -0.05 -0.04 1.46 1.52 3holA1 LYS 27 HG3 0.07 0.08 -0.15 -0.04 1.46 1.42 3holA1 LYS 27 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 3holA1 LYS 27 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 3holA1 LYS 27 HE2 0.04 0.12 -0.04 -0.04 2.99 3.06 3holA1 LYS 27 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3holA1 ASP 28 H 0.08 0.08 0.14 -0.55 8.40 8.15 3holA1 ASP 28 HA 0.07 0.17 0.52 -0.75 4.63 4.64 3holA1 ASP 28 HB2 0.08 -0.08 0.13 -0.04 2.71 2.79 3holA1 ASP 28 HB3 0.08 0.18 0.04 -0.04 2.70 2.96 3holA1 VAL 29 H 0.03 0.54 0.28 -0.55 8.24 8.55 3holA1 VAL 29 HA 0.05 0.01 0.58 -0.75 4.13 4.02 3holA1 VAL 29 HB 0.01 0.01 -0.00 -0.04 2.12 2.09 3holA1 VAL 29 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3holA1 VAL 29 HG23 0.03 -0.05 -0.39 -0.04 0.95 0.50 3holA1 GLU 30 H 0.05 0.09 0.15 -0.55 8.60 8.33 3holA1 GLU 30 HA 0.05 0.10 0.64 -0.75 4.29 4.33 3holA1 GLU 30 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 3holA1 GLU 30 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 3holA1 GLU 30 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 3holA1 GLU 30 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 3holA1 THR 31 H 0.06 0.30 0.17 -0.55 8.28 8.25 3holA1 THR 31 HA 0.05 0.09 0.83 -0.75 4.39 4.61 3holA1 THR 31 HB 0.07 0.04 -0.24 -0.04 4.32 4.15 3holA1 THR 31 HG23 0.11 0.03 -0.03 -0.04 1.22 1.28 3holA1 ALA 32 H 0.06 0.10 0.09 -0.55 8.40 8.10 3holA1 ALA 32 HA 0.05 -0.00 0.50 -0.75 4.34 4.14 3holA1 ALA 32 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 3holA1 LYS 33 H 0.05 0.05 0.16 -0.55 8.42 8.12 3holA1 LYS 33 HA 0.05 0.13 0.66 -0.75 4.32 4.41 3holA1 LYS 33 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 3holA1 LYS 33 HB3 0.03 -0.00 0.13 -0.04 1.79 1.90 3holA1 LYS 33 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.34 3holA1 LYS 33 HG3 0.01 0.19 -0.28 -0.04 1.46 1.33 3holA1 LYS 33 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 3holA1 LYS 33 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 3holA1 LYS 33 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 3holA1 LYS 33 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3holA1 LYS 34 H -0.07 0.10 0.12 -0.55 8.42 8.01 3holA1 LYS 34 HA 0.10 0.02 0.38 -0.75 4.32 4.07 3holA1 LYS 34 HB2 -0.57 -0.03 0.09 -0.04 1.87 1.33 3holA1 LYS 34 HB3 -0.18 -0.01 0.06 -0.04 1.79 1.62 3holA1 LYS 34 HG2 -0.04 0.13 -0.27 -0.04 1.46 1.24 3holA1 LYS 34 HG3 0.06 -0.04 0.01 -0.04 1.46 1.45 3holA1 LYS 34 HD2 -0.55 0.03 0.01 -0.04 1.69 1.14 3holA1 LYS 34 HD3 -0.19 -0.00 -0.00 -0.04 1.68 1.45 3holA1 LYS 34 HE2 0.01 0.04 -0.03 -0.04 2.99 2.98 3holA1 LYS 34 HE3 0.12 -0.01 0.03 -0.04 2.99 3.08 3holA1 GLU 35 H 0.06 0.08 0.14 -0.55 8.60 8.35 3holA1 GLU 35 HA 0.02 0.01 0.39 -0.75 4.29 3.95 3holA1 GLU 35 HB2 0.03 0.10 0.00 -0.04 2.09 2.17 3holA1 GLU 35 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 3holA1 GLU 35 HG2 0.07 -0.02 0.15 -0.04 2.34 2.50 3holA1 GLU 35 HG3 0.05 -0.02 0.12 -0.04 2.34 2.45 3holA1 LYS 36 H 0.00 0.07 0.20 -0.55 8.42 8.14 3holA1 LYS 36 HA -0.01 0.04 0.42 -0.75 4.32 4.01 3holA1 LYS 36 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 3holA1 LYS 36 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 3holA1 LYS 36 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 3holA1 LYS 36 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 3holA1 LYS 36 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3holA1 LYS 36 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3holA1 LYS 36 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 3holA1 LYS 36 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 3holA1 GLU 37 H -0.00 0.20 0.19 -0.55 8.60 8.45 3holA1 GLU 37 HA 0.01 0.14 0.76 -0.75 4.29 4.44 3holA1 GLU 37 HB2 0.01 0.09 -0.10 -0.04 2.09 2.05 3holA1 GLU 37 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3holA1 GLU 37 HG2 0.01 -0.09 -0.47 -0.04 2.34 1.74 3holA1 GLU 37 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 3holA1 GLN 38 H 0.00 0.26 0.04 -0.55 8.47 8.22 3holA1 GLN 38 HA -0.00 0.13 0.59 -0.75 4.36 4.32 3holA1 GLN 38 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 3holA1 GLN 38 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 3holA1 GLN 38 HG2 0.00 0.13 -0.20 -0.04 2.40 2.29 3holA1 GLN 38 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 3holA1 GLN 38 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3holA1 GLN 38 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 3holA1 LEU 39 H -0.00 0.14 -0.04 -0.55 8.37 7.93 3holA1 LEU 39 HA -0.00 0.07 0.65 -0.75 4.35 4.32 3holA1 LEU 39 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 3holA1 LEU 39 HB3 -0.01 0.06 -0.15 -0.04 1.64 1.50 3holA1 LEU 39 HG -0.00 -0.10 -0.11 -0.04 1.64 1.38 3holA1 LEU 39 HD13 -0.01 0.06 -0.05 -0.04 0.93 0.89 3holA1 LEU 39 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.84 3holA1 GLY 40 H -0.01 0.12 0.10 -0.55 8.43 8.10 3holA1 GLY 40 HA2 -0.00 0.08 0.38 -0.51 4.01 3.97 3holA1 GLY 40 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 3holA1 GLU 41 H -0.00 0.14 0.14 -0.55 8.60 8.33 3holA1 GLU 41 HA 0.00 0.14 0.36 -0.75 4.29 4.04 3holA1 GLU 41 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 3holA1 GLU 41 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 3holA1 GLU 41 HG2 0.00 -0.08 0.06 -0.04 2.34 2.28 3holA1 GLU 41 HG3 0.00 0.05 -0.17 -0.04 2.34 2.18 3holA1 LEU 42 H -0.01 0.02 -0.34 -0.55 8.37 7.49 3holA1 LEU 42 HA -0.08 0.19 0.60 -0.75 4.35 4.31 3holA1 LEU 42 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.54 3holA1 LEU 42 HB3 -0.05 0.08 0.10 -0.04 1.64 1.73 3holA1 LEU 42 HG 0.00 -0.08 -0.08 -0.04 1.64 1.43 3holA1 LEU 42 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 3holA1 LEU 42 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 3holA1 MET 43 H -0.03 0.52 -0.55 -0.55 8.47 7.87 3holA1 MET 43 HA -0.05 0.26 0.57 -0.75 4.52 4.54 3holA1 MET 43 HB2 -0.02 -0.03 -0.04 -0.04 2.15 2.03 3holA1 MET 43 HB3 -0.03 0.03 0.07 -0.04 2.03 2.06 3holA1 MET 43 HG2 -0.02 -0.23 -0.19 -0.04 2.63 2.16 3holA1 MET 43 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 3holA1 MET 43 HE3 -0.02 0.06 0.01 -0.04 2.10 2.12 3holA1 GLU 44 H -0.01 0.11 -0.27 -0.55 8.60 7.88 3holA1 GLU 44 HA -0.02 0.06 0.52 -0.75 4.29 4.09 3holA1 GLU 44 HB2 0.07 -0.01 -0.02 -0.04 2.09 2.09 3holA1 GLU 44 HB3 0.03 0.08 -0.07 -0.04 1.99 1.99 3holA1 GLU 44 HG2 0.01 0.05 -0.11 -0.04 2.34 2.24 3holA1 GLU 44 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 3holA1 PRO 45 HA -0.26 0.11 0.42 -0.51 4.44 4.20 3holA1 PRO 45 HB2 -1.44 -0.02 -0.08 -0.04 2.28 0.70 3holA1 PRO 45 HB3 -0.38 0.08 0.04 -0.04 2.02 1.72 3holA1 PRO 45 HG2 -0.15 -0.03 0.01 -0.04 2.03 1.82 3holA1 PRO 45 HG3 -0.06 -0.01 0.00 -0.04 2.03 1.92 3holA1 PRO 45 HD2 -0.05 0.01 0.19 -0.04 3.68 3.79 3holA1 PRO 45 HD3 -0.08 0.22 0.15 -0.04 3.65 3.89 3holA1 ALA 46 H -0.34 0.33 0.08 -0.55 8.40 7.92 3holA1 ALA 46 HA -0.22 0.06 0.29 -0.75 4.34 3.72 3holA1 ALA 46 HB3 -0.53 0.04 -0.03 -0.04 1.41 0.85 3holA1 LEU 47 H 0.04 0.19 0.13 -0.55 8.37 8.19 3holA1 LEU 47 HA 0.35 0.04 0.39 -0.75 4.35 4.38 3holA1 LEU 47 HB2 -0.01 0.13 -0.02 -0.04 1.64 1.70 3holA1 LEU 47 HB3 0.06 0.14 0.00 -0.04 1.64 1.80 3holA1 LEU 47 HG 0.15 -0.03 0.02 -0.04 1.64 1.75 3holA1 LEU 47 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3holA1 LEU 47 HD23 0.27 0.01 -0.05 -0.04 0.89 1.08 3holA1 GLY 48 H -0.35 0.24 -0.06 -0.55 8.43 7.71 3holA1 GLY 48 HA2 -1.02 0.09 0.38 -0.51 4.01 2.94 3holA1 GLY 48 HA3 -0.43 0.10 0.49 -0.51 4.01 3.66 3holA1 TYR 49 H -0.60 0.46 0.35 -0.55 8.29 7.95 3holA1 TYR 49 HA -0.07 0.22 0.80 -0.75 4.56 4.76 3holA1 TYR 49 HB2 0.04 -0.05 -0.05 -0.04 3.06 2.96 3holA1 TYR 49 HB3 0.18 -0.01 -0.12 -0.04 2.98 2.99 3holA1 TYR 49 HD2 0.02 -0.02 -0.34 -0.04 7.15 6.77 3holA1 TYR 49 HE2 -0.02 0.00 -0.18 -0.04 6.85 6.62 3holA1 VAL 50 H 0.20 0.61 0.32 -0.55 8.24 8.82 3holA1 VAL 50 HA 0.28 0.29 1.07 -0.75 4.13 5.01 3holA1 VAL 50 HB 0.13 0.01 -0.23 -0.04 2.12 1.98 3holA1 VAL 50 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 3holA1 VAL 50 HG23 0.24 -0.01 -0.24 -0.04 0.95 0.90 3holA1 VAL 51 H 0.03 0.67 0.37 -0.55 8.24 8.76 3holA1 VAL 51 HA -0.06 0.20 0.92 -0.75 4.13 4.44 3holA1 VAL 51 HB -0.94 -0.07 -0.12 -0.04 2.12 0.95 3holA1 VAL 51 HG13 -0.87 0.01 -0.13 -0.04 0.97 -0.06 3holA1 VAL 51 HG23 -0.26 0.05 -0.03 -0.04 0.95 0.67 3holA1 LYS 52 H -0.04 0.21 0.15 -0.55 8.42 8.19 3holA1 LYS 52 HA -0.45 0.17 0.87 -0.75 4.32 4.16 3holA1 LYS 52 HB2 -0.08 -0.05 0.12 -0.04 1.87 1.82 3holA1 LYS 52 HB3 -0.14 0.02 0.07 -0.04 1.79 1.70 3holA1 LYS 52 HG2 -0.28 0.25 -0.08 -0.04 1.46 1.31 3holA1 LYS 52 HG3 -0.70 0.03 0.17 -0.04 1.46 0.91 3holA1 LYS 52 HD2 -0.19 -0.03 0.04 -0.04 1.69 1.47 3holA1 LYS 52 HD3 -0.18 -0.06 0.02 -0.04 1.68 1.43 3holA1 LYS 52 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 3holA1 LYS 52 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 3holA1 VAL 53 H -0.36 0.57 0.28 -0.55 8.24 8.18 3holA1 VAL 53 HA -0.13 0.11 0.47 -0.75 4.13 3.83 3holA1 VAL 53 HB -0.26 -0.15 0.07 -0.04 2.12 1.74 3holA1 VAL 53 HG13 -0.17 0.03 -0.13 -0.04 0.97 0.66 3holA1 VAL 53 HG23 -0.14 -0.00 -0.27 -0.04 0.95 0.50 3holA1 PRO 54 HA -0.09 0.04 0.45 -0.51 4.44 4.34 3holA1 PRO 54 HB2 -0.04 -0.10 -0.08 -0.04 2.28 2.02 3holA1 PRO 54 HB3 -0.04 0.06 -0.15 -0.04 2.02 1.86 3holA1 PRO 54 HG2 -0.02 -0.05 -0.09 -0.04 2.03 1.84 3holA1 PRO 54 HG3 -0.05 0.07 -0.07 -0.04 2.03 1.94 3holA1 PRO 54 HD2 -0.05 0.26 0.22 -0.04 3.68 4.06 3holA1 PRO 54 HD3 -0.09 0.22 0.28 -0.04 3.65 4.02 3holA1 VAL 55 H -0.06 0.22 0.17 -0.55 8.24 8.01 3holA1 VAL 55 HA -0.05 0.24 0.94 -0.75 4.13 4.50 3holA1 VAL 55 HB -0.05 -0.08 0.14 -0.04 2.12 2.09 3holA1 VAL 55 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 3holA1 VAL 55 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 3holA1 SER 56 H -0.02 0.63 0.21 -0.55 8.46 8.74 3holA1 SER 56 HA -0.02 0.16 0.81 -0.75 4.49 4.68 3holA1 SER 56 HB2 -0.02 0.04 0.09 -0.04 3.95 4.01 3holA1 SER 56 HB3 -0.02 -0.02 -0.17 -0.04 3.93 3.67 3holA1 SER 57 H -0.02 0.68 0.15 -0.55 8.46 8.72 3holA1 SER 57 HA 0.02 0.13 0.49 -0.75 4.49 4.38 3holA1 SER 57 HB2 0.05 -0.09 0.11 -0.04 3.95 3.98 3holA1 SER 57 HB3 0.01 0.22 -0.19 -0.04 3.93 3.92 3holA1 PHE 58 H 0.17 0.18 0.09 -0.55 8.34 8.23 3holA1 PHE 58 HA -0.03 0.08 0.33 -0.75 4.62 4.25 3holA1 PHE 58 HB2 -0.04 0.03 0.08 -0.04 3.15 3.19 3holA1 PHE 58 HB3 -0.03 -0.02 0.12 -0.04 3.06 3.09 3holA1 PHE 58 HD2 -0.03 -0.03 -0.04 -0.04 7.28 7.15 3holA1 PHE 58 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 3holA1 PHE 58 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 3holA1 GLU 59 H -0.03 0.02 -0.26 -0.55 8.60 7.78 3holA1 GLU 59 HA -0.67 0.14 0.55 -0.75 4.29 3.55 3holA1 GLU 59 HB2 -0.10 0.02 0.04 -0.04 2.09 2.01 3holA1 GLU 59 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 3holA1 GLU 59 HG2 -0.08 0.05 -0.47 -0.04 2.34 1.79 3holA1 GLU 59 HG3 -0.11 0.01 -0.12 -0.04 2.34 2.08 3holA1 ASN 60 H -0.09 0.07 -0.30 -0.55 8.53 7.66 3holA1 ASN 60 HA -0.09 0.15 0.78 -0.75 4.76 4.85 3holA1 ASN 60 HB2 -0.04 -0.04 0.15 -0.04 2.88 2.91 3holA1 ASN 60 HB3 -0.04 0.10 0.05 -0.04 2.79 2.86 3holA1 ASN 60 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.92 3holA1 ASN 60 HD22 -0.06 0.03 0.13 -0.04 7.74 7.80 3holA1 LYS 61 H -0.09 0.15 -0.02 -0.55 8.42 7.91 3holA1 LYS 61 HA -0.04 0.21 0.31 -0.75 4.32 4.04 3holA1 LYS 61 HB2 -0.06 -0.02 -0.00 -0.04 1.87 1.76 3holA1 LYS 61 HB3 -0.04 -0.19 -0.06 -0.04 1.79 1.46 3holA1 LYS 61 HG2 -0.08 0.09 -0.07 -0.04 1.46 1.37 3holA1 LYS 61 HG3 -0.14 0.08 -0.07 -0.04 1.46 1.29 3holA1 LYS 61 HD2 -0.05 -0.08 -0.05 -0.04 1.69 1.46 3holA1 LYS 61 HD3 -0.02 -0.03 -0.20 -0.04 1.68 1.39 3holA1 LYS 61 HE2 -0.04 0.08 0.07 -0.04 2.99 3.06 3holA1 LYS 61 HE3 -0.12 0.03 0.03 -0.04 2.99 2.89 3holA1 LYS 62 H -0.04 0.09 -0.08 -0.55 8.42 7.84 3holA1 LYS 62 HA -0.02 0.38 1.03 -0.75 4.32 4.96 3holA1 LYS 62 HB2 -0.02 -0.12 0.03 -0.04 1.87 1.71 3holA1 LYS 62 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.83 3holA1 LYS 62 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 3holA1 LYS 62 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 3holA1 LYS 62 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 3holA1 LYS 62 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3holA1 LYS 62 HE2 0.02 0.04 -0.06 -0.04 2.99 2.94 3holA1 LYS 62 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3holA1 VAL 63 H -0.01 0.81 0.21 -0.55 8.24 8.70 3holA1 VAL 63 HA -0.01 0.09 0.79 -0.75 4.13 4.24 3holA1 VAL 63 HB -0.02 -0.05 -0.11 -0.04 2.12 1.90 3holA1 VAL 63 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 3holA1 VAL 63 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 3holA1 ASP 64 H -0.00 0.10 0.06 -0.55 8.40 8.01 3holA1 ASP 64 HA 0.02 0.11 0.50 -0.75 4.63 4.51 3holA1 ASP 64 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 3holA1 ASP 64 HB3 0.03 0.12 0.14 -0.04 2.70 2.95 3holA1 ILE 65 H 0.04 0.49 0.25 -0.55 8.25 8.49 3holA1 ILE 65 HA -0.02 0.10 0.55 -0.75 4.18 4.05 3holA1 ILE 65 HB 0.08 -0.07 0.09 -0.04 1.89 1.94 3holA1 ILE 65 HG12 0.09 0.14 -0.13 -0.04 1.49 1.55 3holA1 ILE 65 HG13 0.17 -0.11 -0.44 -0.04 1.21 0.79 3holA1 ILE 65 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3holA1 ILE 65 HD13 0.05 0.04 -0.20 -0.04 0.88 0.73 3holA1 SER 66 H -0.05 0.36 0.26 -0.55 8.46 8.49 3holA1 SER 66 HA -0.00 0.05 0.40 -0.75 4.49 4.18 3holA1 SER 66 HB2 -0.00 -0.09 0.13 -0.04 3.95 3.95 3holA1 SER 66 HB3 -0.01 0.10 -0.21 -0.04 3.93 3.77 3holA1 ASP 67 H 0.00 0.13 0.14 -0.55 8.40 8.12 3holA1 ASP 67 HA 0.01 0.04 0.33 -0.75 4.63 4.26 3holA1 ASP 67 HB2 -0.01 0.18 -0.06 -0.04 2.71 2.78 3holA1 ASP 67 HB3 0.01 -0.01 0.19 -0.04 2.70 2.86 3holA1 ILE 68 H 0.01 -0.02 -0.13 -0.55 8.25 7.56 3holA1 ILE 68 HA -0.03 0.15 0.58 -0.75 4.18 4.13 3holA1 ILE 68 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 3holA1 ILE 68 HG12 -0.15 0.04 -0.12 -0.04 1.49 1.21 3holA1 ILE 68 HG13 -0.03 -0.10 -0.20 -0.04 1.21 0.83 3holA1 ILE 68 HG23 0.15 0.02 -0.21 -0.04 0.93 0.83 3holA1 ILE 68 HD13 0.16 0.00 -0.10 -0.04 0.88 0.90 3holA1 GLU 69 H 0.12 0.64 0.40 -0.55 8.60 9.21 3holA1 GLU 69 HA 0.10 0.15 0.91 -0.75 4.29 4.69 3holA1 GLU 69 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 3holA1 GLU 69 HB3 0.05 0.00 0.03 -0.04 1.99 2.03 3holA1 GLU 69 HG2 0.07 -0.00 -0.12 -0.04 2.34 2.24 3holA1 GLU 69 HG3 0.09 0.18 0.06 -0.04 2.34 2.63 3holA1 VAL 70 H 0.05 0.11 0.16 -0.55 8.24 8.01 3holA1 VAL 70 HA -0.35 0.21 0.68 -0.75 4.13 3.91 3holA1 VAL 70 HB -0.08 0.05 0.08 -0.04 2.12 2.12 3holA1 VAL 70 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 3holA1 VAL 70 HG23 -0.23 -0.01 -0.15 -0.04 0.95 0.52 3holA1 ILE 71 H -0.38 0.76 0.15 -0.55 8.25 8.23 3holA1 ILE 71 HA -0.15 0.11 0.86 -0.75 4.18 4.25 3holA1 ILE 71 HB -0.23 -0.06 -0.07 -0.04 1.89 1.48 3holA1 ILE 71 HG12 -0.14 -0.03 -0.17 -0.04 1.49 1.12 3holA1 ILE 71 HG13 -0.12 -0.00 -0.42 -0.04 1.21 0.63 3holA1 ILE 71 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.55 3holA1 ILE 71 HD13 -0.07 0.06 -0.21 -0.04 0.88 0.62 3holA1 THR 72 H -0.11 0.13 0.07 -0.55 8.28 7.82 3holA1 THR 72 HA -0.06 0.18 0.77 -0.75 4.39 4.52 3holA1 THR 72 HB -0.06 -0.02 0.10 -0.04 4.32 4.31 3holA1 THR 72 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 3holA1 ASN 73 H -0.10 0.09 -0.05 -0.55 8.53 7.93 3holA1 ASN 73 HA -0.06 0.08 0.65 -0.75 4.76 4.68 3holA1 ASN 73 HB2 -0.09 0.01 -0.00 -0.04 2.88 2.75 3holA1 ASN 73 HB3 -0.11 0.04 0.09 -0.04 2.79 2.76 3holA1 ASN 73 HD21 -0.09 -0.01 -0.06 -0.04 7.03 6.83 3holA1 ASN 73 HD22 -0.12 -0.01 -0.07 -0.04 7.74 7.50 3holA1 GLY 74 H -0.02 0.16 0.04 -0.55 8.43 8.06 3holA1 GLY 74 HA2 -0.02 0.23 0.40 -0.51 4.01 4.11 3holA1 GLY 74 HA3 0.01 0.00 0.23 -0.51 4.01 3.74 3holA1 ASN 75 H -0.04 0.03 -0.38 -0.55 8.53 7.58 3holA1 ASN 75 HA -0.02 0.08 0.40 -0.75 4.76 4.46 3holA1 ASN 75 HB2 -0.03 0.02 0.01 -0.04 2.88 2.84 3holA1 ASN 75 HB3 -0.05 0.02 0.04 -0.04 2.79 2.75 3holA1 ASN 75 HD21 -0.03 0.05 -0.09 -0.04 7.03 6.91 3holA1 ASN 75 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 3holA1 LEU 76 H -0.02 0.18 0.08 -0.55 8.37 8.07 3holA1 LEU 76 HA -0.01 0.16 0.07 -0.75 4.35 3.82 3holA1 LEU 76 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.48 3holA1 LEU 76 HB3 0.00 0.04 -0.13 -0.04 1.64 1.52 3holA1 LEU 76 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 3holA1 LEU 76 HD13 -0.02 0.01 -0.45 -0.04 0.93 0.43 3holA1 LEU 76 HD23 -0.00 0.01 -0.54 -0.04 0.89 0.31 3holA1 ASP 77 H -0.03 -0.03 -0.39 -0.55 8.40 7.41 3holA1 ASP 77 HA -0.02 0.17 0.50 -0.75 4.63 4.53 3holA1 ASP 77 HB2 -0.03 -0.06 -0.06 -0.04 2.71 2.51 3holA1 ASP 77 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 3holA1 ASP 78 H -0.06 0.22 -0.43 -0.55 8.40 7.59 3holA1 ASP 78 HA -0.09 0.12 0.83 -0.75 4.63 4.73 3holA1 ASP 78 HB2 -0.10 0.08 0.02 -0.04 2.71 2.67 3holA1 ASP 78 HB3 -0.12 -0.02 -0.14 -0.04 2.70 2.38 3holA1 VAL 79 H -0.12 0.14 -0.03 -0.55 8.24 7.68 3holA1 VAL 79 HA -0.37 0.22 0.49 -0.75 4.13 3.71 3holA1 VAL 79 HB -0.12 -0.10 -0.03 -0.04 2.12 1.83 3holA1 VAL 79 HG13 -0.24 0.04 -0.19 -0.04 0.97 0.54 3holA1 VAL 79 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.72 3holA1 PRO 80 HA -0.39 -0.02 0.34 -0.51 4.44 3.86 3holA1 PRO 80 HB2 -0.17 0.01 -0.16 -0.04 2.28 1.92 3holA1 PRO 80 HB3 -0.30 0.02 -0.06 -0.04 2.02 1.64 3holA1 PRO 80 HG2 -0.45 0.03 -0.14 -0.04 2.03 1.43 3holA1 PRO 80 HG3 -0.32 0.06 -0.10 -0.04 2.03 1.63 3holA1 PRO 80 HD2 -1.55 0.08 -0.02 -0.04 3.68 2.14 3holA1 PRO 80 HD3 -0.67 0.29 0.03 -0.04 3.65 3.26 3holA1 TYR 81 H -0.60 0.12 0.11 -0.55 8.29 7.37 3holA1 TYR 81 HA -0.19 -0.05 0.29 -0.75 4.56 3.85 3holA1 TYR 81 HB2 -0.47 0.22 -0.36 -0.04 3.06 2.42 3holA1 TYR 81 HB3 -0.20 -0.05 0.07 -0.04 2.98 2.76 3holA1 TYR 81 HD2 -0.55 -0.01 -0.18 -0.04 7.15 6.37 3holA1 TYR 81 HE2 -0.21 0.03 -0.09 -0.04 6.85 6.54 3holA1 LYS 82 H -0.15 0.39 -0.44 -0.55 8.42 7.66 3holA1 LYS 82 HA -0.08 0.09 0.29 -0.75 4.32 3.87 3holA1 LYS 82 HB2 -0.10 0.07 0.03 -0.04 1.87 1.83 3holA1 LYS 82 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.63 3holA1 LYS 82 HG2 -0.07 0.01 -0.08 -0.04 1.46 1.27 3holA1 LYS 82 HG3 -0.08 -0.01 -0.51 -0.04 1.46 0.82 3holA1 LYS 82 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 3holA1 LYS 82 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 3holA1 LYS 82 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 3holA1 LYS 82 HE3 -0.06 -0.01 -0.09 -0.04 2.99 2.79 3holA1 ALA 83 H -0.08 0.05 -0.26 -0.55 8.40 7.56 3holA1 ALA 83 HA -0.07 0.11 0.33 -0.75 4.34 3.96 3holA1 ALA 83 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 3holA1 ASN 84 H 0.01 0.07 -0.26 -0.55 8.53 7.79 3holA1 ASN 84 HA 0.02 0.03 0.33 -0.75 4.76 4.38 3holA1 ASN 84 HB2 0.13 0.25 0.10 -0.04 2.88 3.32 3holA1 ASN 84 HB3 0.16 0.00 -0.12 -0.04 2.79 2.79 3holA1 ASN 84 HD21 0.13 -0.00 -0.02 -0.04 7.03 7.10 3holA1 ASN 84 HD22 0.24 0.02 -0.04 -0.04 7.74 7.91 3holA1 SER 85 H -0.22 0.37 -0.45 -0.55 8.46 7.62 3holA1 SER 85 HA -1.91 0.00 0.21 -0.75 4.49 2.04 3holA1 SER 85 HB2 -0.46 -0.08 -0.03 -0.04 3.95 3.34 3holA1 SER 85 HB3 -0.31 0.03 -0.03 -0.04 3.93 3.57 3holA1 SER 86 H -0.17 0.36 -0.34 -0.55 8.46 7.77 3holA1 SER 86 HA -0.09 0.05 0.49 -0.75 4.49 4.18 3holA1 SER 86 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.90 3holA1 SER 86 HB3 -0.07 -0.03 0.11 -0.04 3.93 3.90 3holA1 LYS 87 H -0.08 0.39 -0.34 -0.55 8.42 7.83 3holA1 LYS 87 HA 0.04 0.14 0.69 -0.75 4.32 4.43 3holA1 LYS 87 HB2 0.12 0.10 0.03 -0.04 1.87 2.08 3holA1 LYS 87 HB3 0.09 -0.07 0.10 -0.04 1.79 1.87 3holA1 LYS 87 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 3holA1 LYS 87 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 3holA1 LYS 87 HD2 0.04 0.04 0.03 -0.04 1.69 1.75 3holA1 LYS 87 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 3holA1 LYS 87 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3holA1 LYS 87 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 3holA1 TYR 88 H 0.05 0.40 -0.35 -0.55 8.29 7.85 3holA1 TYR 88 HA 0.05 0.02 0.40 -0.75 4.56 4.28 3holA1 TYR 88 HB2 0.04 0.18 -0.04 -0.04 3.06 3.21 3holA1 TYR 88 HB3 0.07 -0.20 -0.18 -0.04 2.98 2.63 3holA1 TYR 88 HD2 0.07 0.03 -0.37 -0.04 7.15 6.84 3holA1 TYR 88 HE2 0.09 -0.03 -0.38 -0.04 6.85 6.49 3holA1 ASN 89 H 0.12 0.09 0.08 -0.55 8.53 8.27 3holA1 ASN 89 HA 0.08 0.10 0.41 -0.75 4.76 4.60 3holA1 ASN 89 HB2 0.08 -0.05 0.06 -0.04 2.88 2.93 3holA1 ASN 89 HB3 0.08 0.00 0.02 -0.04 2.79 2.85 3holA1 ASN 89 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3holA1 ASN 89 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 3holA1 TYR 90 H 0.22 -0.06 -0.27 -0.55 8.29 7.63 3holA1 TYR 90 HA 0.05 0.26 0.61 -0.75 4.56 4.73 3holA1 TYR 90 HB2 0.02 0.06 -0.17 -0.04 3.06 2.92 3holA1 TYR 90 HB3 0.02 -0.26 0.03 -0.04 2.98 2.74 3holA1 TYR 90 HD2 0.01 -0.06 -0.16 -0.04 7.15 6.90 3holA1 TYR 90 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.75 3holA1 PRO 91 HA 0.29 0.06 0.45 -0.51 4.44 4.73 3holA1 PRO 91 HB2 -0.05 -0.06 0.02 -0.04 2.28 2.16 3holA1 PRO 91 HB3 -0.05 0.04 0.00 -0.04 2.02 1.97 3holA1 PRO 91 HG2 -0.08 -0.02 0.03 -0.04 2.03 1.93 3holA1 PRO 91 HG3 -0.00 0.24 0.04 -0.04 2.03 2.26 3holA1 PRO 91 HD2 -0.26 0.05 0.10 -0.04 3.68 3.54 3holA1 PRO 91 HD3 -0.03 0.33 -0.21 -0.04 3.65 3.70 3holA1 ASP 92 H 0.28 0.69 0.32 -0.55 8.40 9.14 3holA1 ASP 92 HA 0.19 0.17 0.88 -0.75 4.63 5.11 3holA1 ASP 92 HB2 0.32 0.04 -0.10 -0.04 2.71 2.92 3holA1 ASP 92 HB3 0.22 -0.05 0.12 -0.04 2.70 2.95 3holA1 ILE 93 H 0.10 0.23 0.00 -0.55 8.25 8.04 3holA1 ILE 93 HA 0.13 0.17 0.94 -0.75 4.18 4.67 3holA1 ILE 93 HB 0.03 -0.02 0.09 -0.04 1.89 1.94 3holA1 ILE 93 HG12 0.06 0.01 -0.01 -0.04 1.49 1.52 3holA1 ILE 93 HG13 0.07 -0.10 -0.19 -0.04 1.21 0.95 3holA1 ILE 93 HG23 0.02 0.05 -0.13 -0.04 0.93 0.82 3holA1 ILE 93 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 3holA1 LYS 94 H -0.27 0.47 0.29 -0.55 8.42 8.35 3holA1 LYS 94 HA -0.19 -0.00 0.36 -0.75 4.32 3.73 3holA1 LYS 94 HB2 -1.73 -0.11 0.24 -0.04 1.87 0.22 3holA1 LYS 94 HB3 -0.42 0.03 0.20 -0.04 1.79 1.55 3holA1 LYS 94 HG2 -0.16 0.10 0.04 -0.04 1.46 1.40 3holA1 LYS 94 HG3 -0.27 -0.02 0.09 -0.04 1.46 1.22 3holA1 LYS 94 HD2 -0.34 -0.14 0.07 -0.04 1.69 1.24 3holA1 LYS 94 HD3 -0.19 0.17 0.10 -0.04 1.68 1.72 3holA1 LYS 94 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 3holA1 LYS 94 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 3holA1 THR 95 H -0.03 0.03 0.20 -0.55 8.28 7.93 3holA1 THR 95 HA -0.01 0.06 0.33 -0.75 4.39 4.02 3holA1 THR 95 HB 0.02 0.02 0.16 -0.04 4.32 4.47 3holA1 THR 95 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 3holA1 LYS 96 H 0.00 0.10 0.14 -0.55 8.42 8.11 3holA1 LYS 96 HA 0.01 0.14 0.69 -0.75 4.32 4.40 3holA1 LYS 96 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 3holA1 LYS 96 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 3holA1 LYS 96 HG2 0.00 0.03 -0.29 -0.04 1.46 1.16 3holA1 LYS 96 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 3holA1 LYS 96 HD2 -0.00 0.06 -0.11 -0.04 1.69 1.59 3holA1 LYS 96 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.47 3holA1 LYS 96 HE2 -0.01 0.07 -0.19 -0.04 2.99 2.82 3holA1 LYS 96 HE3 -0.01 -0.14 -0.33 -0.04 2.99 2.47 3holA1 ASP 97 H 0.02 0.20 0.16 -0.55 8.40 8.23 3holA1 ASP 97 HA 0.02 0.07 0.65 -0.75 4.63 4.61 3holA1 ASP 97 HB2 0.03 0.09 0.11 -0.04 2.71 2.90 3holA1 ASP 97 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 3holA1 SER 98 H 0.01 0.18 0.18 -0.55 8.46 8.28 3holA1 SER 98 HA -0.00 0.14 0.18 -0.75 4.49 4.04 3holA1 SER 98 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 3holA1 SER 98 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 3holA1 SER 99 H 0.02 0.00 -0.38 -0.55 8.46 7.55 3holA1 SER 99 HA -0.00 0.14 0.61 -0.75 4.49 4.49 3holA1 SER 99 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 3holA1 SER 99 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 3holA1 LEU 100 H 0.01 0.42 -0.22 -0.55 8.37 8.04 3holA1 LEU 100 HA 0.03 0.03 0.75 -0.75 4.35 4.41 3holA1 LEU 100 HB2 0.02 0.16 0.21 -0.04 1.64 1.99 3holA1 LEU 100 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 3holA1 LEU 100 HG 0.06 -0.09 -0.03 -0.04 1.64 1.54 3holA1 LEU 100 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 3holA1 LEU 100 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 3holA1 GLN 101 H -0.06 0.12 0.18 -0.55 8.47 8.15 3holA1 GLN 101 HA -0.20 0.23 0.73 -0.75 4.36 4.37 3holA1 GLN 101 HB2 -0.73 -0.05 0.07 -0.04 2.15 1.40 3holA1 GLN 101 HB3 -0.72 -0.02 0.06 -0.04 2.02 1.30 3holA1 GLN 101 HG2 -0.16 0.05 -0.08 -0.04 2.40 2.17 3holA1 GLN 101 HG3 -0.11 0.11 -0.09 -0.04 2.39 2.25 3holA1 GLN 101 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 3holA1 GLN 101 HE22 -0.15 0.00 0.01 -0.04 7.69 7.51 3holA1 TYR 102 H 0.05 -0.05 0.06 -0.55 8.29 7.80 3holA1 TYR 102 HA 0.04 0.24 0.92 -0.75 4.56 5.01 3holA1 TYR 102 HB2 0.14 0.00 -0.17 -0.04 3.06 2.99 3holA1 TYR 102 HB3 0.16 0.12 0.01 -0.04 2.98 3.24 3holA1 TYR 102 HD2 0.09 0.04 -0.03 -0.04 7.15 7.20 3holA1 TYR 102 HE2 0.05 0.02 0.03 -0.04 6.85 6.91 3holA1 VAL 103 H 0.08 0.00 0.05 -0.55 8.24 7.82 3holA1 VAL 103 HA -0.11 0.32 1.08 -0.75 4.13 4.67 3holA1 VAL 103 HB -0.03 0.09 0.07 -0.04 2.12 2.21 3holA1 VAL 103 HG13 -0.03 -0.03 -0.35 -0.04 0.97 0.52 3holA1 VAL 103 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.96 3holA1 ARG 104 H 0.01 0.76 0.31 -0.55 8.46 8.99 3holA1 ARG 104 HA 0.03 0.03 0.45 -0.75 4.34 4.10 3holA1 ARG 104 HB2 0.05 0.07 -0.12 -0.04 1.90 1.86 3holA1 ARG 104 HB3 0.13 -0.03 -0.08 -0.04 1.80 1.78 3holA1 ARG 104 HG2 0.13 -0.01 -0.32 -0.04 1.67 1.43 3holA1 ARG 104 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 3holA1 ARG 104 HD2 0.06 0.04 -0.06 -0.04 3.22 3.22 3holA1 ARG 104 HD3 0.15 -0.00 -0.18 -0.04 3.22 3.15 3holA1 SER 105 H -0.03 0.21 0.17 -0.55 8.46 8.26 3holA1 SER 105 HA -0.41 0.24 0.76 -0.75 4.49 4.32 3holA1 SER 105 HB2 -0.09 0.06 0.11 -0.04 3.95 3.99 3holA1 SER 105 HB3 -0.02 0.03 -0.05 -0.04 3.93 3.84 3holA1 GLY 106 H -0.62 0.55 0.29 -0.55 8.43 8.12 3holA1 GLY 106 HA2 -0.19 -0.01 0.26 -0.51 4.01 3.56 3holA1 GLY 106 HA3 -0.31 0.16 0.68 -0.51 4.01 4.03 3holA1 TYR 107 H -0.46 0.25 0.30 -0.55 8.29 7.83 3holA1 TYR 107 HA 0.22 0.25 0.95 -0.75 4.56 5.23 3holA1 TYR 107 HB2 0.06 0.07 0.07 -0.04 3.06 3.21 3holA1 TYR 107 HB3 0.00 -0.02 -0.02 -0.04 2.98 2.91 3holA1 TYR 107 HD2 0.00 0.06 -0.15 -0.04 7.15 7.02 3holA1 TYR 107 HE2 0.02 0.07 -0.11 -0.04 6.85 6.79 3holA1 VAL 108 H 0.38 0.64 0.22 -0.55 8.24 8.92 3holA1 VAL 108 HA 0.26 0.12 0.77 -0.75 4.13 4.54 3holA1 VAL 108 HB 0.34 -0.07 0.12 -0.04 2.12 2.46 3holA1 VAL 108 HG13 0.17 0.00 -0.18 -0.04 0.97 0.92 3holA1 VAL 108 HG23 0.11 0.04 -0.25 -0.04 0.95 0.81 3holA1 ILE 109 H 0.34 0.65 0.22 -0.55 8.25 8.91 3holA1 ILE 109 HA 0.17 0.25 1.19 -0.75 4.18 5.03 3holA1 ILE 109 HB -0.08 0.15 0.09 -0.04 1.89 2.01 3holA1 ILE 109 HG12 0.13 0.07 -0.00 -0.04 1.49 1.65 3holA1 ILE 109 HG13 0.06 -0.02 -0.41 -0.04 1.21 0.79 3holA1 ILE 109 HG23 -0.00 -0.07 -0.21 -0.04 0.93 0.60 3holA1 ILE 109 HD13 -0.28 0.01 -0.21 -0.04 0.88 0.35 3holA1 ASP 110 H -0.26 0.70 0.28 -0.55 8.40 8.57 3holA1 ASP 110 HA 0.17 0.14 0.75 -0.75 4.63 4.94 3holA1 ASP 110 HB2 -0.69 0.11 0.10 -0.04 2.71 2.19 3holA1 ASP 110 HB3 -0.09 0.01 0.20 -0.04 2.70 2.78 3holA1 GLY 111 H 0.22 0.79 0.17 -0.55 8.43 9.06 3holA1 GLY 111 HA2 -0.01 0.09 0.51 -0.51 4.01 4.10 3holA1 GLY 111 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 3holA1 GLU 112 H 0.10 -0.04 -0.44 -0.55 8.60 7.67 3holA1 GLU 112 HA 0.01 0.23 0.61 -0.75 4.29 4.39 3holA1 GLU 112 HB2 0.11 -0.11 -0.06 -0.04 2.09 2.00 3holA1 GLU 112 HB3 0.04 0.00 0.10 -0.04 1.99 2.09 3holA1 GLU 112 HG2 -0.05 0.05 0.04 -0.04 2.34 2.35 3holA1 GLU 112 HG3 -0.14 0.04 -0.37 -0.04 2.34 1.82 3holA1 HIS 113 H 0.10 0.23 -0.20 -0.55 8.41 8.00 3holA1 HIS 113 HA -0.07 -0.02 0.30 -0.75 4.63 4.09 3holA1 HIS 113 HB2 -0.11 0.15 0.14 -0.04 3.26 3.40 3holA1 HIS 113 HB3 -0.06 -0.02 0.07 -0.04 3.20 3.16 3holA1 HIS 113 HD2 -0.19 0.03 -0.11 -0.04 6.97 6.66 3holA1 HIS 113 HE1 -0.07 0.01 -0.14 -0.04 7.75 7.50 3holA1 SER 114 H -0.54 0.29 0.19 -0.55 8.46 7.85 3holA1 SER 114 HA -0.21 0.07 0.71 -0.75 4.49 4.30 3holA1 SER 114 HB2 -0.08 0.14 -0.24 -0.04 3.95 3.73 3holA1 SER 114 HB3 -0.10 -0.04 0.00 -0.04 3.93 3.75 3holA1 GLY 115 H -0.15 0.10 0.13 -0.55 8.43 7.97 3holA1 GLY 115 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 3holA1 GLY 115 HA3 -0.10 0.03 0.35 -0.51 4.01 3.79 3holA1 SER 116 H -0.04 0.08 0.18 -0.55 8.46 8.13 3holA1 SER 116 HA -0.00 0.19 0.42 -0.75 4.49 4.34 3holA1 SER 116 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 3holA1 SER 116 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 3holA1 ASN 117 H -0.06 0.06 -0.21 -0.55 8.53 7.78 3holA1 ASN 117 HA 0.01 0.00 0.44 -0.75 4.76 4.47 3holA1 ASN 117 HB2 -0.04 0.09 0.09 -0.04 2.88 2.97 3holA1 ASN 117 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 3holA1 ASN 117 HD21 0.02 -0.02 0.02 -0.04 7.03 7.02 3holA1 ASN 117 HD22 0.03 0.06 0.04 -0.04 7.74 7.83 3holA1 GLU 118 H 0.02 0.03 0.12 -0.55 8.60 8.22 3holA1 GLU 118 HA -0.07 0.14 0.48 -0.75 4.29 4.09 3holA1 GLU 118 HB2 -0.19 -0.03 0.11 -0.04 2.09 1.95 3holA1 GLU 118 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 3holA1 GLU 118 HG2 0.11 -0.02 0.03 -0.04 2.34 2.43 3holA1 GLU 118 HG3 -0.06 0.00 -0.26 -0.04 2.34 1.97 3holA1 LYS 119 H -0.29 0.18 0.16 -0.55 8.42 7.92 3holA1 LYS 119 HA -0.54 0.12 0.79 -0.75 4.32 3.93 3holA1 LYS 119 HB2 -0.93 0.06 0.05 -0.04 1.87 1.00 3holA1 LYS 119 HB3 -0.40 0.05 0.09 -0.04 1.79 1.50 3holA1 LYS 119 HG2 -0.33 0.11 -0.07 -0.04 1.46 1.13 3holA1 LYS 119 HG3 -0.29 -0.07 -0.24 -0.04 1.46 0.81 3holA1 LYS 119 HD2 -0.32 -0.06 0.19 -0.04 1.69 1.46 3holA1 LYS 119 HD3 -0.55 0.00 0.03 -0.04 1.68 1.13 3holA1 LYS 119 HE2 -0.20 0.05 -0.02 -0.04 2.99 2.78 3holA1 LYS 119 HE3 -0.19 -0.11 -0.05 -0.04 2.99 2.60 3holA1 GLY 120 H -0.40 0.14 0.15 -0.55 8.43 7.77 3holA1 GLY 120 HA2 -0.04 -0.00 0.24 -0.51 4.01 3.70 3holA1 GLY 120 HA3 -0.01 0.30 1.11 -0.51 4.01 4.90 3holA1 TYR 121 H 0.21 0.61 0.37 -0.55 8.29 8.93 3holA1 TYR 121 HA 0.00 0.27 1.09 -0.75 4.56 5.16 3holA1 TYR 121 HB2 0.17 -0.02 -0.10 -0.04 3.06 3.07 3holA1 TYR 121 HB3 0.13 0.04 -0.10 -0.04 2.98 3.01 3holA1 TYR 121 HD2 0.01 0.05 -0.34 -0.04 7.15 6.83 3holA1 TYR 121 HE2 -0.30 0.00 -0.11 -0.04 6.85 6.41 3holA1 VAL 122 H 0.19 0.63 0.34 -0.55 8.24 8.85 3holA1 VAL 122 HA 0.29 0.22 0.96 -0.75 4.13 4.84 3holA1 VAL 122 HB 0.25 -0.00 0.03 -0.04 2.12 2.35 3holA1 VAL 122 HG13 0.25 0.01 -0.15 -0.04 0.97 1.04 3holA1 VAL 122 HG23 0.09 -0.02 -0.29 -0.04 0.95 0.69 3holA1 TYR 123 H 0.02 0.51 0.29 -0.55 8.29 8.55 3holA1 TYR 123 HA 0.27 0.25 0.99 -0.75 4.56 5.31 3holA1 TYR 123 HB2 0.05 0.14 0.01 -0.04 3.06 3.22 3holA1 TYR 123 HB3 0.12 -0.10 -0.34 -0.04 2.98 2.63 3holA1 TYR 123 HD2 0.06 -0.01 -0.40 -0.04 7.15 6.77 3holA1 TYR 123 HE2 0.00 0.05 -0.38 -0.04 6.85 6.48 3holA1 TYR 124 H 0.15 0.48 0.40 -0.55 8.29 8.77 3holA1 TYR 124 HA -0.15 0.21 0.47 -0.75 4.56 4.33 3holA1 TYR 124 HB2 -0.12 0.03 0.21 -0.04 3.06 3.13 3holA1 TYR 124 HB3 -0.15 -0.04 0.22 -0.04 2.98 2.97 3holA1 TYR 124 HD2 -0.08 0.03 -0.17 -0.04 7.15 6.89 3holA1 TYR 124 HE2 0.11 0.09 -0.18 -0.04 6.85 6.82 3holA1 LYS 125 H 0.12 0.70 0.38 -0.55 8.42 9.06 3holA1 LYS 125 HA -0.23 0.20 0.58 -0.75 4.32 4.11 3holA1 LYS 125 HB2 -0.08 0.03 -0.03 -0.04 1.87 1.75 3holA1 LYS 125 HB3 -0.05 -0.01 -0.13 -0.04 1.79 1.55 3holA1 LYS 125 HG2 0.20 -0.03 -0.22 -0.04 1.46 1.36 3holA1 LYS 125 HG3 0.04 -0.07 -0.27 -0.04 1.46 1.11 3holA1 LYS 125 HD2 -0.01 -0.00 -0.41 -0.04 1.69 1.23 3holA1 LYS 125 HD3 -0.04 -0.03 -0.41 -0.04 1.68 1.16 3holA1 LYS 125 HE2 -0.11 -0.11 -0.15 -0.04 2.99 2.58 3holA1 LYS 125 HE3 -0.15 -0.03 -0.14 -0.04 2.99 2.63 3holA1 GLY 126 H -0.16 0.43 0.21 -0.55 8.43 8.37 3holA1 GLY 126 HA2 -0.26 0.18 0.69 -0.51 4.01 4.11 3holA1 GLY 126 HA3 -1.34 -0.01 0.38 -0.51 4.01 2.54 3holA1 ASN 127 H 0.09 0.57 0.32 -0.55 8.53 8.96 3holA1 ASN 127 HA 0.17 0.13 0.80 -0.75 4.76 5.11 3holA1 ASN 127 HB2 0.10 -0.13 0.13 -0.04 2.88 2.94 3holA1 ASN 127 HB3 0.06 0.09 0.03 -0.04 2.79 2.94 3holA1 ASN 127 HD21 0.06 0.04 0.05 -0.04 7.03 7.13 3holA1 ASN 127 HD22 0.04 0.50 0.04 -0.04 7.74 8.28 3holA1 SER 128 H 0.11 0.09 0.11 -0.55 8.46 8.23 3holA1 SER 128 HA 0.04 0.07 0.30 -0.75 4.49 4.14 3holA1 SER 128 HB2 0.11 0.00 -0.02 -0.04 3.95 4.00 3holA1 SER 128 HB3 0.04 0.05 0.07 -0.04 3.93 4.04 3holA1 PRO 129 HA -0.14 0.18 0.48 -0.51 4.44 4.45 3holA1 PRO 129 HB2 -0.14 0.12 0.03 -0.04 2.28 2.25 3holA1 PRO 129 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 3holA1 PRO 129 HG2 -0.29 -0.08 -0.06 -0.04 2.03 1.55 3holA1 PRO 129 HG3 0.19 0.09 -0.11 -0.04 2.03 2.17 3holA1 PRO 129 HD2 -0.04 0.05 0.11 -0.04 3.68 3.76 3holA1 PRO 129 HD3 0.12 -0.05 0.02 -0.04 3.65 3.69 3holA1 ALA 130 H -0.01 0.50 0.24 -0.55 8.40 8.59 3holA1 ALA 130 HA -0.03 0.05 0.17 -0.75 4.34 3.78 3holA1 ALA 130 HB3 0.07 0.02 -0.03 -0.04 1.41 1.42 3holA1 LYS 131 H -0.03 0.25 0.31 -0.55 8.42 8.39 3holA1 LYS 131 HA -0.01 0.17 0.98 -0.75 4.32 4.70 3holA1 LYS 131 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.93 3holA1 LYS 131 HB3 -0.02 0.10 0.23 -0.04 1.79 2.06 3holA1 LYS 131 HG2 -0.04 -0.00 -0.06 -0.04 1.46 1.32 3holA1 LYS 131 HG3 -0.04 0.12 -0.07 -0.04 1.46 1.42 3holA1 LYS 131 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 3holA1 LYS 131 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 3holA1 LYS 131 HE2 -0.05 -0.11 0.11 -0.04 2.99 2.89 3holA1 LYS 131 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 3holA1 GLU 132 H -0.03 0.44 0.29 -0.55 8.60 8.76 3holA1 GLU 132 HA -0.03 0.15 0.78 -0.75 4.29 4.43 3holA1 GLU 132 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 3holA1 GLU 132 HB3 -0.05 0.01 -0.16 -0.04 1.99 1.75 3holA1 GLU 132 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.15 3holA1 GLU 132 HG3 -0.02 -0.04 -0.24 -0.04 2.34 1.99 3holA1 LEU 133 H -0.09 0.55 0.19 -0.55 8.37 8.48 3holA1 LEU 133 HA -0.32 0.20 0.70 -0.75 4.35 4.17 3holA1 LEU 133 HB2 -0.10 0.00 -0.02 -0.04 1.64 1.48 3holA1 LEU 133 HB3 -0.33 0.07 0.00 -0.04 1.64 1.33 3holA1 LEU 133 HG -0.02 -0.09 -0.33 -0.04 1.64 1.16 3holA1 LEU 133 HD13 0.12 0.04 -0.08 -0.04 0.93 0.98 3holA1 LEU 133 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.64 3holA1 PRO 134 HA -0.26 0.24 0.55 -0.51 4.44 4.46 3holA1 PRO 134 HB2 -0.75 -0.00 0.01 -0.04 2.28 1.50 3holA1 PRO 134 HB3 -0.32 -0.07 0.09 -0.04 2.02 1.68 3holA1 PRO 134 HG2 -0.92 0.03 0.03 -0.04 2.03 1.13 3holA1 PRO 134 HG3 -0.42 0.06 -0.00 -0.04 2.03 1.63 3holA1 PRO 134 HD2 -1.88 0.08 0.14 -0.04 3.68 1.98 3holA1 PRO 134 HD3 -0.54 0.33 0.05 -0.04 3.65 3.44 3holA1 VAL 135 H -0.11 0.45 0.26 -0.55 8.24 8.29 3holA1 VAL 135 HA -0.04 0.17 0.45 -0.75 4.13 3.96 3holA1 VAL 135 HB -0.03 -0.10 0.04 -0.04 2.12 1.99 3holA1 VAL 135 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.82 3holA1 VAL 135 HG23 -0.04 0.04 -0.35 -0.04 0.95 0.55 3holA1 ASN 136 H -0.02 -0.09 0.10 -0.55 8.53 7.97 3holA1 ASN 136 HA 0.07 0.13 0.63 -0.75 4.76 4.83 3holA1 ASN 136 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 3holA1 ASN 136 HB3 0.02 0.15 -0.27 -0.04 2.79 2.64 3holA1 ASN 136 HD21 0.00 0.01 -0.05 -0.04 7.03 6.94 3holA1 ASN 136 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 3holA1 GLN 137 H -0.00 -0.06 0.10 -0.55 8.47 7.96 3holA1 GLN 137 HA 0.02 0.07 0.38 -0.75 4.36 4.08 3holA1 GLN 137 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 3holA1 GLN 137 HB3 -0.04 0.01 0.04 -0.04 2.02 1.98 3holA1 GLN 137 HG2 -0.02 0.13 -0.16 -0.04 2.40 2.31 3holA1 GLN 137 HG3 -0.01 0.01 0.07 -0.04 2.39 2.42 3holA1 GLN 137 HE21 -0.02 -0.07 0.04 -0.04 6.97 6.88 3holA1 GLN 137 HE22 -0.03 0.07 -0.00 -0.04 7.69 7.68 3holA1 LEU 138 H 0.03 0.12 0.20 -0.55 8.37 8.17 3holA1 LEU 138 HA 0.06 0.19 0.76 -0.75 4.35 4.61 3holA1 LEU 138 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 3holA1 LEU 138 HB3 0.02 -0.03 0.21 -0.04 1.64 1.80 3holA1 LEU 138 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 3holA1 LEU 138 HD13 0.00 0.04 -0.22 -0.04 0.93 0.70 3holA1 LEU 138 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 3holA1 LEU 139 H 0.10 0.63 0.33 -0.55 8.37 8.89 3holA1 LEU 139 HA 0.00 0.14 1.00 -0.75 4.35 4.74 3holA1 LEU 139 HB2 0.24 0.07 0.09 -0.04 1.64 2.00 3holA1 LEU 139 HB3 -0.20 -0.01 -0.06 -0.04 1.64 1.33 3holA1 LEU 139 HG -0.05 -0.04 -0.46 -0.04 1.64 1.05 3holA1 LEU 139 HD13 -0.42 0.01 -0.04 -0.04 0.93 0.44 3holA1 LEU 139 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.54 3holA1 THR 140 H 0.02 0.13 0.20 -0.55 8.28 8.08 3holA1 THR 140 HA 0.17 0.36 1.02 -0.75 4.39 5.18 3holA1 THR 140 HB 0.05 -0.06 0.18 -0.04 4.32 4.45 3holA1 THR 140 HG23 0.07 0.00 -0.17 -0.04 1.22 1.08 3holA1 TYR 141 H 0.50 0.58 0.27 -0.55 8.29 9.09 3holA1 TYR 141 HA 0.23 0.22 0.49 -0.75 4.56 4.74 3holA1 TYR 141 HB2 0.33 -0.04 -0.04 -0.04 3.06 3.26 3holA1 TYR 141 HB3 0.28 -0.05 -0.38 -0.04 2.98 2.78 3holA1 TYR 141 HD2 0.24 0.03 -0.27 -0.04 7.15 7.10 3holA1 TYR 141 HE2 0.38 0.05 -0.31 -0.04 6.85 6.93 3holA1 THR 142 H 0.21 0.63 0.31 -0.55 8.28 8.89 3holA1 THR 142 HA 0.15 0.26 1.10 -0.75 4.39 5.14 3holA1 THR 142 HB 0.10 0.02 0.15 -0.04 4.32 4.55 3holA1 THR 142 HG23 0.08 0.02 0.03 -0.04 1.22 1.31 3holA1 GLY 143 H 0.15 0.69 0.37 -0.55 8.43 9.10 3holA1 GLY 143 HA2 0.15 0.02 0.60 -0.51 4.01 4.27 3holA1 GLY 143 HA3 0.23 0.27 0.70 -0.51 4.01 4.70 3holA1 SER 144 H 0.24 0.39 0.39 -0.55 8.46 8.93 3holA1 SER 144 HA 0.27 0.13 1.22 -0.75 4.49 5.35 3holA1 SER 144 HB2 0.14 0.19 0.30 -0.04 3.95 4.55 3holA1 SER 144 HB3 0.13 -0.05 0.07 -0.04 3.93 4.04 3holA1 TRP 145 H 0.24 0.56 0.22 -0.55 7.97 8.44 3holA1 TRP 145 HA 0.19 0.16 0.62 -0.75 4.62 4.85 3holA1 TRP 145 HB2 0.21 0.14 0.19 -0.04 3.23 3.72 3holA1 TRP 145 HB3 0.23 -0.02 -0.06 -0.04 3.23 3.34 3holA1 TRP 145 HD1 0.14 -0.06 -0.65 -0.04 7.22 6.61 3holA1 TRP 145 HE1 0.19 0.51 0.09 -0.04 10.20 10.94 3holA1 TRP 145 HE3 0.11 0.12 -0.12 -0.04 7.59 7.66 3holA1 TRP 145 HZ2 0.02 0.02 -0.28 -0.04 7.44 7.16 3holA1 TRP 145 HZ3 0.05 -0.02 -0.21 -0.04 7.13 6.91 3holA1 TRP 145 HH2 -0.71 -0.00 -0.19 -0.04 7.19 6.25 3holA1 ASP 146 H 0.30 0.62 0.39 -0.55 8.40 9.16 3holA1 ASP 146 HA -0.33 0.09 0.68 -0.75 4.63 4.31 3holA1 ASP 146 HB2 0.05 0.01 -0.04 -0.04 2.71 2.69 3holA1 ASP 146 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 3holA1 PHE 147 H -0.44 0.15 0.32 -0.55 8.34 7.81 3holA1 PHE 147 HA 0.10 0.31 1.00 -0.75 4.62 5.27 3holA1 PHE 147 HB2 0.17 0.09 -0.04 -0.04 3.15 3.33 3holA1 PHE 147 HB3 0.24 0.02 -0.23 -0.04 3.06 3.04 3holA1 PHE 147 HD2 -0.50 0.04 -0.37 -0.04 7.28 6.41 3holA1 PHE 147 HE2 -1.06 0.04 -0.23 -0.04 7.38 6.09 3holA1 PHE 147 HZ -0.03 0.06 -0.19 -0.04 7.32 7.12 3holA1 THR 148 H 0.33 0.56 0.37 -0.55 8.28 8.98 3holA1 THR 148 HA 0.05 0.23 0.64 -0.75 4.39 4.55 3holA1 THR 148 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 3holA1 THR 148 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 3holA1 SER 149 H 0.09 0.64 0.24 -0.55 8.46 8.88 3holA1 SER 149 HA 0.16 0.14 1.01 -0.75 4.49 5.05 3holA1 SER 149 HB2 0.23 0.08 0.34 -0.04 3.95 4.55 3holA1 SER 149 HB3 -0.00 -0.09 0.21 -0.04 3.93 4.01 3holA1 ASN 150 H 0.11 0.32 0.19 -0.55 8.53 8.60 3holA1 ASN 150 HA 0.02 0.14 0.77 -0.75 4.76 4.94 3holA1 ASN 150 HB2 0.03 0.31 0.30 -0.04 2.88 3.48 3holA1 ASN 150 HB3 0.06 -0.01 0.26 -0.04 2.79 3.05 3holA1 ASN 150 HD21 0.05 -0.06 -0.11 -0.04 7.03 6.86 3holA1 ASN 150 HD22 0.04 -0.01 -0.16 -0.04 7.74 7.57 3holA1 ALA 151 H 0.00 0.60 0.17 -0.55 8.40 8.62 3holA1 ALA 151 HA 0.00 0.29 0.56 -0.75 4.34 4.44 3holA1 ALA 151 HB3 -0.02 0.03 -0.33 -0.04 1.41 1.04 3holA1 ASN 152 H -0.00 0.76 0.27 -0.55 8.53 9.01 3holA1 ASN 152 HA -0.02 0.19 1.13 -0.75 4.76 5.32 3holA1 ASN 152 HB2 0.01 0.00 -0.16 -0.04 2.88 2.68 3holA1 ASN 152 HB3 -0.04 0.03 0.12 -0.04 2.79 2.86 3holA1 ASN 152 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 3holA1 ASN 152 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 3holA1 LEU 153 H -0.03 0.83 0.22 -0.55 8.37 8.85 3holA1 LEU 153 HA -0.03 0.10 0.47 -0.75 4.35 4.13 3holA1 LEU 153 HB2 -0.02 0.11 0.04 -0.04 1.64 1.73 3holA1 LEU 153 HB3 -0.02 -0.07 -0.08 -0.04 1.64 1.43 3holA1 LEU 153 HG -0.02 0.09 -0.60 -0.04 1.64 1.06 3holA1 LEU 153 HD13 -0.00 0.00 -0.30 -0.04 0.93 0.59 3holA1 LEU 153 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3holA1 ASN 154 H -0.03 0.10 -0.26 -0.55 8.53 7.80 3holA1 ASN 154 HA -0.02 0.04 0.42 -0.75 4.76 4.45 3holA1 ASN 154 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 3holA1 ASN 154 HB3 -0.02 -0.09 0.01 -0.04 2.79 2.65 3holA1 ASN 154 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 3holA1 ASN 154 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.68 3holA1 ASN 155 H -0.01 0.17 0.21 -0.55 8.53 8.35 3holA1 ASN 155 HA -0.02 0.12 0.39 -0.75 4.76 4.50 3holA1 ASN 155 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 3holA1 ASN 155 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.74 3holA1 ASN 155 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 3holA1 ASN 155 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3holA1 GLU 156 H -0.01 0.01 -0.32 -0.55 8.60 7.73 3holA1 GLU 156 HA -0.00 0.08 0.33 -0.75 4.29 3.95 3holA1 GLU 156 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 3holA1 GLU 156 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.90 3holA1 GLU 156 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 3holA1 GLU 156 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3holA1 GLU 157 H -0.02 0.24 -0.33 -0.55 8.60 7.94 3holA1 GLU 157 HA 0.03 0.03 0.23 -0.75 4.29 3.82 3holA1 GLU 157 HB2 -0.02 -0.13 0.03 -0.04 2.09 1.94 3holA1 GLU 157 HB3 -0.08 0.14 -0.00 -0.04 1.99 2.01 3holA1 GLU 157 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.21 3holA1 GLU 157 HG3 -0.13 0.02 -0.18 -0.04 2.34 2.01 3holA1 GLY 158 H -0.05 0.22 -0.35 -0.55 8.43 7.70 3holA1 GLY 158 HA2 -0.04 0.04 0.26 -0.51 4.01 3.75 3holA1 GLY 158 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 3holA1 ARG 159 H -0.26 0.06 -0.18 -0.55 8.46 7.52 3holA1 ARG 159 HA -0.92 0.14 0.42 -0.75 4.34 3.22 3holA1 ARG 159 HB2 -0.25 -0.05 -0.06 -0.04 1.90 1.50 3holA1 ARG 159 HB3 -0.24 0.30 -0.02 -0.04 1.80 1.79 3holA1 ARG 159 HG2 -1.76 -0.00 -0.08 -0.04 1.67 -0.22 3holA1 ARG 159 HG3 -0.85 -0.09 -0.18 -0.04 1.67 0.51 3holA1 ARG 159 HD2 -0.15 0.15 -0.05 -0.04 3.22 3.13 3holA1 ARG 159 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 3holA1 PRO 160 HA -0.04 -0.06 0.26 -0.51 4.44 4.09 3holA1 PRO 160 HB2 0.07 -0.10 -0.19 -0.04 2.28 2.01 3holA1 PRO 160 HB3 0.07 0.01 -0.16 -0.04 2.02 1.90 3holA1 PRO 160 HG2 0.26 -0.00 -0.01 -0.04 2.03 2.24 3holA1 PRO 160 HG3 0.13 0.23 0.06 -0.04 2.03 2.41 3holA1 PRO 160 HD2 0.07 0.17 0.13 -0.04 3.68 4.00 3holA1 PRO 160 HD3 -0.39 0.12 0.16 -0.04 3.65 3.49 3holA1 ASN 161 H -0.15 0.10 0.14 -0.55 8.53 8.07 3holA1 ASN 161 HA -0.29 0.07 0.76 -0.75 4.76 4.55 3holA1 ASN 161 HB2 -0.42 -0.02 0.20 -0.04 2.88 2.59 3holA1 ASN 161 HB3 -1.67 0.01 0.03 -0.04 2.79 1.13 3holA1 ASN 161 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 3holA1 ASN 161 HD22 -0.08 -0.02 0.03 -0.04 7.74 7.63 3holA1 TYR 162 H -0.12 0.13 0.06 -0.55 8.29 7.80 3holA1 TYR 162 HA -0.12 0.19 1.03 -0.75 4.56 4.90 3holA1 TYR 162 HB2 -0.03 0.01 0.17 -0.04 3.06 3.16 3holA1 TYR 162 HB3 -0.06 0.03 0.04 -0.04 2.98 2.94 3holA1 TYR 162 HD2 -0.16 0.05 -0.01 -0.04 7.15 6.98 3holA1 TYR 162 HE2 -0.16 0.03 -0.01 -0.04 6.85 6.67 3holA1 LEU 163 H 0.09 0.31 0.01 -0.55 8.37 8.24 3holA1 LEU 163 HA 0.08 0.14 0.74 -0.75 4.35 4.56 3holA1 LEU 163 HB2 0.28 0.05 0.11 -0.04 1.64 2.03 3holA1 LEU 163 HB3 0.12 -0.04 0.20 -0.04 1.64 1.88 3holA1 LEU 163 HG 0.12 -0.11 -0.43 -0.04 1.64 1.18 3holA1 LEU 163 HD13 0.29 0.04 -0.03 -0.04 0.93 1.19 3holA1 LEU 163 HD23 0.10 0.03 0.13 -0.04 0.89 1.11 3holA1 ASN 164 H 0.04 0.17 0.02 -0.55 8.53 8.21 3holA1 ASN 164 HA 0.01 0.28 0.36 -0.75 4.76 4.66 3holA1 ASN 164 HB2 -0.00 -0.03 0.07 -0.04 2.88 2.87 3holA1 ASN 164 HB3 -0.01 0.08 0.07 -0.04 2.79 2.88 3holA1 ASN 164 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.94 3holA1 ASN 164 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 3holA1 ASP 165 H -0.02 0.00 -0.26 -0.55 8.40 7.58 3holA1 ASP 165 HA -0.07 0.19 0.71 -0.75 4.63 4.71 3holA1 ASP 165 HB2 -0.05 -0.00 -0.01 -0.04 2.71 2.61 3holA1 ASP 165 HB3 -0.06 0.04 0.08 -0.04 2.70 2.71 3holA1 ASP 166 H -0.09 0.26 -0.24 -0.55 8.40 7.78 3holA1 ASP 166 HA -0.19 0.14 0.71 -0.75 4.63 4.53 3holA1 ASP 166 HB2 -0.25 0.05 0.14 -0.04 2.71 2.61 3holA1 ASP 166 HB3 -0.84 -0.01 -0.02 -0.04 2.70 1.79 3holA1 TYR 167 H -0.08 0.46 0.21 -0.55 8.29 8.33 3holA1 TYR 167 HA -0.18 0.25 1.00 -0.75 4.56 4.87 3holA1 TYR 167 HB2 -0.04 0.04 0.03 -0.04 3.06 3.05 3holA1 TYR 167 HB3 -0.05 -0.00 0.03 -0.04 2.98 2.92 3holA1 TYR 167 HD2 -0.03 0.02 -0.21 -0.04 7.15 6.89 3holA1 TYR 167 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.72 3holA1 TYR 168 H 0.12 0.61 0.25 -0.55 8.29 8.72 3holA1 TYR 168 HA 0.02 0.12 0.68 -0.75 4.56 4.63 3holA1 TYR 168 HB2 -0.01 0.03 0.17 -0.04 3.06 3.21 3holA1 TYR 168 HB3 -0.03 -0.00 0.26 -0.04 2.98 3.17 3holA1 TYR 168 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 3holA1 TYR 168 HE2 -0.01 0.07 -0.09 -0.04 6.85 6.77 3holA1 THR 169 H 0.12 0.15 -0.48 -0.55 8.28 7.52 3holA1 THR 169 HA 0.06 0.15 0.63 -0.75 4.39 4.47 3holA1 THR 169 HB 0.05 0.07 -0.20 -0.04 4.32 4.20 3holA1 THR 169 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 3holA1 LYS 170 H 0.02 0.18 0.13 -0.55 8.42 8.20 3holA1 LYS 170 HA -0.14 0.12 0.83 -0.75 4.32 4.37 3holA1 LYS 170 HB2 -0.23 -0.01 0.04 -0.04 1.87 1.63 3holA1 LYS 170 HB3 -0.92 0.04 0.17 -0.04 1.79 1.04 3holA1 LYS 170 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 3holA1 LYS 170 HG3 -0.02 -0.01 -0.17 -0.04 1.46 1.22 3holA1 LYS 170 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3holA1 LYS 170 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 3holA1 LYS 170 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 3holA1 LYS 170 HE3 0.15 -0.00 -0.01 -0.04 2.99 3.09 3holA1 PHE 171 H -0.56 0.69 0.33 -0.55 8.34 8.26 3holA1 PHE 171 HA -0.12 0.07 0.39 -0.75 4.62 4.20 3holA1 PHE 171 HB2 -0.03 0.12 0.07 -0.04 3.15 3.26 3holA1 PHE 171 HB3 -0.06 -0.06 0.12 -0.04 3.06 3.02 3holA1 PHE 171 HD2 -0.08 0.04 -0.05 -0.04 7.28 7.14 3holA1 PHE 171 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 3holA1 PHE 171 HZ 0.18 -0.00 -0.01 -0.04 7.32 7.45 3holA1 ILE 172 H -0.04 0.45 0.04 -0.55 8.25 8.15 3holA1 ILE 172 HA -0.11 0.03 -0.03 -0.75 4.18 3.31 3holA1 ILE 172 HB 0.06 0.05 0.06 -0.04 1.89 2.02 3holA1 ILE 172 HG12 -0.03 0.00 -0.19 -0.04 1.49 1.23 3holA1 ILE 172 HG13 0.05 -0.02 -0.13 -0.04 1.21 1.07 3holA1 ILE 172 HG23 -0.55 -0.00 -0.16 -0.04 0.93 0.17 3holA1 ILE 172 HD13 -0.10 0.02 -0.32 -0.04 0.88 0.44 3holA1 GLY 173 H -0.12 0.20 0.11 -0.55 8.43 8.08 3holA1 GLY 173 HA2 -0.05 0.08 0.33 -0.51 4.01 3.85 3holA1 GLY 173 HA3 0.13 0.02 0.48 -0.51 4.01 4.13 3holA1 LYS 174 H 0.02 0.44 -0.37 -0.55 8.42 7.96 3holA1 LYS 174 HA -0.02 0.30 0.31 -0.75 4.32 4.15 3holA1 LYS 174 HB2 0.06 -0.01 0.06 -0.04 1.87 1.93 3holA1 LYS 174 HB3 -0.01 -0.06 -0.08 -0.04 1.79 1.59 3holA1 LYS 174 HG2 -0.05 0.11 -0.25 -0.04 1.46 1.23 3holA1 LYS 174 HG3 0.02 0.07 -0.60 -0.04 1.46 0.91 3holA1 LYS 174 HD2 0.12 -0.11 -0.17 -0.04 1.69 1.49 3holA1 LYS 174 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.49 3holA1 LYS 174 HE2 -0.06 -0.01 -0.15 -0.04 2.99 2.73 3holA1 LYS 174 HE3 -0.05 0.24 -0.32 -0.04 2.99 2.81 3holA1 ARG 175 H 0.01 0.17 0.04 -0.55 8.46 8.14 3holA1 ARG 175 HA -0.01 0.05 0.40 -0.75 4.34 4.03 3holA1 ARG 175 HB2 -0.02 -0.06 0.04 -0.04 1.90 1.82 3holA1 ARG 175 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 3holA1 ARG 175 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 3holA1 ARG 175 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.53 3holA1 ARG 175 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3holA1 ARG 175 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 3holA1 VAL 176 H -0.00 0.11 -0.29 -0.55 8.24 7.51 3holA1 VAL 176 HA -0.06 0.25 0.91 -0.75 4.13 4.47 3holA1 VAL 176 HB -0.02 -0.05 -0.03 -0.04 2.12 1.97 3holA1 VAL 176 HG13 -0.26 0.08 -0.15 -0.04 0.97 0.59 3holA1 VAL 176 HG23 0.10 -0.02 -0.22 -0.04 0.95 0.77 3holA1 GLY 177 H -0.10 0.63 0.06 -0.55 8.43 8.48 3holA1 GLY 177 HA2 -0.05 0.22 0.06 -0.51 4.01 3.73 3holA1 GLY 177 HA3 -0.07 0.14 0.13 -0.51 4.01 3.70 3holA1 LEU 178 H -0.16 0.17 0.22 -0.55 8.37 8.05 3holA1 LEU 178 HA -0.26 0.10 0.72 -0.75 4.35 4.17 3holA1 LEU 178 HB2 -0.59 -0.03 0.06 -0.04 1.64 1.04 3holA1 LEU 178 HB3 -0.56 -0.02 0.14 -0.04 1.64 1.16 3holA1 LEU 178 HG -0.16 -0.03 -0.50 -0.04 1.64 0.91 3holA1 LEU 178 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.16 3holA1 LEU 178 HD23 -0.95 0.00 -0.13 -0.04 0.89 -0.22 3holA1 VAL 179 H -0.25 0.18 0.16 -0.55 8.24 7.78 3holA1 VAL 179 HA -0.36 0.34 0.99 -0.75 4.13 4.34 3holA1 VAL 179 HB -0.33 -0.09 0.03 -0.04 2.12 1.69 3holA1 VAL 179 HG13 -0.31 -0.04 0.05 -0.04 0.97 0.62 3holA1 VAL 179 HG23 -0.19 0.06 -0.15 -0.04 0.95 0.63 3holA1 SER 180 H -1.12 0.51 0.30 -0.55 8.46 7.61 3holA1 SER 180 HA -0.87 0.09 0.42 -0.75 4.49 3.38 3holA1 SER 180 HB2 -0.42 0.10 0.11 -0.04 3.95 3.70 3holA1 SER 180 HB3 -1.54 0.00 0.19 -0.04 3.93 2.54 3holA1 GLY 181 H -0.73 0.05 -0.27 -0.55 8.43 6.94 3holA1 GLY 181 HA2 -0.37 0.13 0.39 -0.51 4.01 3.65 3holA1 GLY 181 HA3 -1.32 0.01 0.25 -0.51 4.01 2.43 3holA1 ASP 182 H -0.24 0.42 -0.40 -0.55 8.40 7.63 3holA1 ASP 182 HA 0.10 0.15 0.76 -0.75 4.63 4.88 3holA1 ASP 182 HB2 -0.10 0.13 0.08 -0.04 2.71 2.77 3holA1 ASP 182 HB3 0.03 -0.13 0.08 -0.04 2.70 2.65 3holA1 ALA 183 H 0.09 0.46 -0.21 -0.55 8.40 8.19 3holA1 ALA 183 HA 0.14 0.09 0.48 -0.75 4.34 4.30 3holA1 ALA 183 HB3 0.20 -0.00 0.05 -0.04 1.41 1.62 3holA1 LYS 184 H -0.22 0.70 0.27 -0.55 8.42 8.62 3holA1 LYS 184 HA -0.16 0.16 0.71 -0.75 4.32 4.27 3holA1 LYS 184 HB2 -0.22 0.07 0.09 -0.04 1.87 1.78 3holA1 LYS 184 HB3 -0.19 -0.11 0.04 -0.04 1.79 1.49 3holA1 LYS 184 HG2 -1.48 0.01 -0.15 -0.04 1.46 -0.20 3holA1 LYS 184 HG3 -0.57 -0.03 -0.52 -0.04 1.46 0.30 3holA1 LYS 184 HD2 -0.22 0.07 -0.23 -0.04 1.69 1.28 3holA1 LYS 184 HD3 -0.21 -0.09 -0.05 -0.04 1.68 1.29 3holA1 LYS 184 HE2 -0.38 -0.07 -0.12 -0.04 2.99 2.38 3holA1 LYS 184 HE3 -0.28 0.17 -0.27 -0.04 2.99 2.57 3holA1 PRO 185 HA -0.03 0.40 0.47 -0.51 4.44 4.78 3holA1 PRO 185 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 3holA1 PRO 185 HB3 0.02 0.01 0.15 -0.04 2.02 2.17 3holA1 PRO 185 HG2 0.09 -0.00 0.12 -0.04 2.03 2.20 3holA1 PRO 185 HG3 0.10 0.09 0.14 -0.04 2.03 2.32 3holA1 PRO 185 HD2 0.10 0.03 0.23 -0.04 3.68 4.00 3holA1 PRO 185 HD3 0.19 0.31 0.35 -0.04 3.65 4.45 3holA1 ALA 186 H -0.05 0.08 -0.30 -0.55 8.40 7.58 3holA1 ALA 186 HA -0.05 0.03 0.32 -0.75 4.34 3.88 3holA1 ALA 186 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 3holA1 LYS 187 H -0.15 0.40 -0.24 -0.55 8.42 7.87 3holA1 LYS 187 HA -0.25 0.19 1.04 -0.75 4.32 4.54 3holA1 LYS 187 HB2 -0.30 0.10 0.11 -0.04 1.87 1.74 3holA1 LYS 187 HB3 -0.52 -0.07 0.08 -0.04 1.79 1.23 3holA1 LYS 187 HG2 -0.16 0.03 -0.13 -0.04 1.46 1.17 3holA1 LYS 187 HG3 -0.14 -0.00 -0.17 -0.04 1.46 1.10 3holA1 LYS 187 HD2 -0.09 -0.07 -0.09 -0.04 1.69 1.40 3holA1 LYS 187 HD3 -0.13 0.00 -0.31 -0.04 1.68 1.20 3holA1 LYS 187 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.78 3holA1 LYS 187 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 3holA1 HIS 188 H -0.16 0.42 0.02 -0.55 8.41 8.15 3holA1 HIS 188 HA -0.24 0.05 0.74 -0.75 4.63 4.42 3holA1 HIS 188 HB2 -0.18 0.05 -0.04 -0.04 3.26 3.06 3holA1 HIS 188 HB3 -0.60 -0.07 -0.06 -0.04 3.20 2.43 3holA1 HIS 188 HD2 -0.29 0.14 0.02 -0.04 6.97 6.80 3holA1 HIS 188 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.72 3holA1 LYS 189 H -0.28 0.14 0.04 -0.55 8.42 7.77 3holA1 LYS 189 HA -0.22 0.16 0.59 -0.75 4.32 4.10 3holA1 LYS 189 HB2 -0.09 0.13 -0.08 -0.04 1.87 1.79 3holA1 LYS 189 HB3 -0.06 -0.12 0.15 -0.04 1.79 1.72 3holA1 LYS 189 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 3holA1 LYS 189 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 3holA1 LYS 189 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3holA1 LYS 189 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.55 3holA1 LYS 189 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 3holA1 LYS 189 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 3holA1 TYR 190 H -0.14 0.21 0.12 -0.55 8.29 7.93 3holA1 TYR 190 HA 0.04 0.36 0.96 -0.75 4.56 5.16 3holA1 TYR 190 HB2 -0.49 0.13 0.31 -0.04 3.06 2.97 3holA1 TYR 190 HB3 -1.82 -0.02 0.03 -0.04 2.98 1.13 3holA1 TYR 190 HD2 -0.20 0.07 -0.01 -0.04 7.15 6.98 3holA1 TYR 190 HE2 0.01 0.11 -0.02 -0.04 6.85 6.91 3holA1 THR 191 H 0.40 0.50 0.38 -0.55 8.28 9.01 3holA1 THR 191 HA 0.26 0.20 1.13 -0.75 4.39 5.23 3holA1 THR 191 HB 0.12 0.08 0.10 -0.04 4.32 4.58 3holA1 THR 191 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.08 3holA1 SER 192 H 0.19 0.74 0.18 -0.55 8.46 9.02 3holA1 SER 192 HA -0.12 0.30 1.12 -0.75 4.49 5.04 3holA1 SER 192 HB2 -0.34 -0.01 -0.17 -0.04 3.95 3.39 3holA1 SER 192 HB3 0.27 -0.02 -0.45 -0.04 3.93 3.69 3holA1 GLN 193 H -0.59 0.55 0.29 -0.55 8.47 8.16 3holA1 GLN 193 HA -0.10 0.29 0.85 -0.75 4.36 4.65 3holA1 GLN 193 HB2 -0.06 0.05 -0.11 -0.04 2.15 1.99 3holA1 GLN 193 HB3 -0.15 -0.06 0.05 -0.04 2.02 1.83 3holA1 GLN 193 HG2 -0.05 -0.04 -0.23 -0.04 2.40 2.04 3holA1 GLN 193 HG3 0.02 0.06 -0.02 -0.04 2.39 2.40 3holA1 GLN 193 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3holA1 GLN 193 HE22 -0.01 -0.02 -0.14 -0.04 7.69 7.48 3holA1 PHE 194 H 0.16 0.73 0.33 -0.55 8.34 9.01 3holA1 PHE 194 HA -0.08 0.19 1.11 -0.75 4.62 5.09 3holA1 PHE 194 HB2 0.00 -0.08 -0.04 -0.04 3.15 2.99 3holA1 PHE 194 HB3 -0.17 0.08 -0.09 -0.04 3.06 2.84 3holA1 PHE 194 HD2 -0.13 0.05 -0.33 -0.04 7.28 6.83 3holA1 PHE 194 HE2 -0.34 -0.00 -0.40 -0.04 7.38 6.60 3holA1 PHE 194 HZ -0.87 0.00 -0.33 -0.04 7.32 6.08 3holA1 GLU 195 H 0.06 0.65 0.24 -0.55 8.60 9.01 3holA1 GLU 195 HA 0.12 0.25 1.04 -0.75 4.29 4.95 3holA1 GLU 195 HB2 0.03 -0.01 -0.09 -0.04 2.09 1.97 3holA1 GLU 195 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 3holA1 GLU 195 HG2 0.01 0.00 -0.41 -0.04 2.34 1.90 3holA1 GLU 195 HG3 0.03 0.01 -0.20 -0.04 2.34 2.14 3holA1 VAL 196 H 0.11 0.82 0.29 -0.55 8.24 8.90 3holA1 VAL 196 HA -0.15 0.26 1.04 -0.75 4.13 4.53 3holA1 VAL 196 HB -0.11 -0.02 0.09 -0.04 2.12 2.03 3holA1 VAL 196 HG13 -1.14 0.00 -0.31 -0.04 0.97 -0.52 3holA1 VAL 196 HG23 -0.04 -0.00 -0.25 -0.04 0.95 0.62 3holA1 ASP 197 H -0.15 0.68 0.23 -0.55 8.40 8.62 3holA1 ASP 197 HA -0.02 0.13 0.86 -0.75 4.63 4.84 3holA1 ASP 197 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 3holA1 ASP 197 HB3 -0.05 -0.01 0.22 -0.04 2.70 2.82 3holA1 PHE 198 H 0.14 0.35 -0.07 -0.55 8.34 8.20 3holA1 PHE 198 HA -0.03 0.07 0.41 -0.75 4.62 4.32 3holA1 PHE 198 HB2 -0.05 -0.10 -0.25 -0.04 3.15 2.71 3holA1 PHE 198 HB3 -0.06 0.26 -0.08 -0.04 3.06 3.15 3holA1 PHE 198 HD2 -0.10 0.10 -0.02 -0.04 7.28 7.21 3holA1 PHE 198 HE2 -0.43 -0.01 -0.05 -0.04 7.38 6.85 3holA1 PHE 198 HZ -0.39 0.04 -0.06 -0.04 7.32 6.87 3holA1 ALA 199 H 0.08 0.01 -0.26 -0.55 8.40 7.68 3holA1 ALA 199 HA 0.05 0.22 0.49 -0.75 4.34 4.34 3holA1 ALA 199 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 3holA1 THR 200 H 0.00 0.05 -0.26 -0.55 8.28 7.52 3holA1 THR 200 HA 0.01 0.24 0.86 -0.75 4.39 4.75 3holA1 THR 200 HB -0.00 0.03 0.09 -0.04 4.32 4.39 3holA1 THR 200 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 3holA1 LYS 201 H 0.00 0.19 -0.27 -0.55 8.42 7.78 3holA1 LYS 201 HA -0.03 0.02 0.32 -0.75 4.32 3.87 3holA1 LYS 201 HB2 0.03 0.13 0.05 -0.04 1.87 2.04 3holA1 LYS 201 HB3 0.05 -0.05 0.33 -0.04 1.79 2.08 3holA1 LYS 201 HG2 0.08 0.01 0.05 -0.04 1.46 1.56 3holA1 LYS 201 HG3 0.05 0.06 -0.15 -0.04 1.46 1.38 3holA1 LYS 201 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 3holA1 LYS 201 HD3 0.08 0.10 0.03 -0.04 1.68 1.84 3holA1 LYS 201 HE2 0.06 0.03 0.01 -0.04 2.99 3.04 3holA1 LYS 201 HE3 0.05 -0.07 0.02 -0.04 2.99 2.95 3holA1 LYS 202 H -0.07 0.28 0.01 -0.55 8.42 8.08 3holA1 LYS 202 HA -0.03 0.32 1.03 -0.75 4.32 4.88 3holA1 LYS 202 HB2 -0.04 -0.13 0.03 -0.04 1.87 1.69 3holA1 LYS 202 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.69 3holA1 LYS 202 HG2 -0.02 0.17 -0.35 -0.04 1.46 1.22 3holA1 LYS 202 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 3holA1 LYS 202 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 3holA1 LYS 202 HD3 -0.01 0.16 0.08 -0.04 1.68 1.87 3holA1 LYS 202 HE2 -0.00 0.11 -0.01 -0.04 2.99 3.05 3holA1 LYS 202 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.86 3holA1 MET 203 H -0.06 0.62 0.34 -0.55 8.47 8.83 3holA1 MET 203 HA -0.10 0.26 0.96 -0.75 4.52 4.89 3holA1 MET 203 HB2 -0.20 0.00 -0.25 -0.04 2.15 1.66 3holA1 MET 203 HB3 -0.16 -0.07 -0.09 -0.04 2.03 1.67 3holA1 MET 203 HG2 -0.09 0.06 -0.44 -0.04 2.63 2.12 3holA1 MET 203 HG3 -0.17 -0.01 -0.23 -0.04 2.56 2.11 3holA1 MET 203 HE3 -1.41 0.01 -0.32 -0.04 2.10 0.34 3holA1 THR 204 H -0.03 0.53 0.34 -0.55 8.28 8.57 3holA1 THR 204 HA -0.04 0.38 0.84 -0.75 4.39 4.81 3holA1 THR 204 HB -0.04 0.00 0.22 -0.04 4.32 4.46 3holA1 THR 204 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.08 3holA1 GLY 205 H -0.08 0.39 0.35 -0.55 8.43 8.55 3holA1 GLY 205 HA2 -0.15 0.02 0.32 -0.51 4.01 3.69 3holA1 GLY 205 HA3 -0.21 0.13 0.71 -0.51 4.01 4.13 3holA1 LYS 206 H -0.41 0.65 0.36 -0.55 8.42 8.47 3holA1 LYS 206 HA -0.21 0.24 1.04 -0.75 4.32 4.64 3holA1 LYS 206 HB2 -0.15 -0.04 0.03 -0.04 1.87 1.67 3holA1 LYS 206 HB3 -0.13 0.04 -0.04 -0.04 1.79 1.62 3holA1 LYS 206 HG2 -0.11 0.08 -0.02 -0.04 1.46 1.37 3holA1 LYS 206 HG3 -0.11 -0.10 -0.32 -0.04 1.46 0.89 3holA1 LYS 206 HD2 -0.07 -0.01 -0.09 -0.04 1.69 1.48 3holA1 LYS 206 HD3 -0.07 -0.00 -0.08 -0.04 1.68 1.49 3holA1 LYS 206 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 3holA1 LYS 206 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.85 3holA1 LEU 207 H -0.28 0.51 0.25 -0.55 8.37 8.31 3holA1 LEU 207 HA -0.41 0.26 0.92 -0.75 4.35 4.36 3holA1 LEU 207 HB2 -0.72 -0.13 0.10 -0.04 1.64 0.85 3holA1 LEU 207 HB3 -2.42 0.06 -0.04 -0.04 1.64 -0.80 3holA1 LEU 207 HG -0.44 -0.05 -0.26 -0.04 1.64 0.86 3holA1 LEU 207 HD13 -0.55 0.00 -0.21 -0.04 0.93 0.14 3holA1 LEU 207 HD23 -0.44 0.04 -0.27 -0.04 0.89 0.18 3holA1 SER 208 H 0.26 0.76 0.36 -0.55 8.46 9.28 3holA1 SER 208 HA 0.11 0.12 1.01 -0.75 4.49 4.97 3holA1 SER 208 HB2 0.12 0.00 0.02 -0.04 3.95 4.05 3holA1 SER 208 HB3 0.08 0.14 -0.10 -0.04 3.93 4.01 3holA1 ASP 209 H 0.15 0.76 0.21 -0.55 8.40 8.97 3holA1 ASP 209 HA 0.09 0.25 0.79 -0.75 4.63 5.00 3holA1 ASP 209 HB2 0.35 -0.02 -0.04 -0.04 2.71 2.95 3holA1 ASP 209 HB3 0.17 0.01 0.16 -0.04 2.70 3.00 3holA1 LYS 210 H -0.01 0.56 0.23 -0.55 8.42 8.64 3holA1 LYS 210 HA -0.01 0.05 0.33 -0.75 4.32 3.93 3holA1 LYS 210 HB2 -0.05 0.16 0.11 -0.04 1.87 2.05 3holA1 LYS 210 HB3 -0.04 -0.03 0.19 -0.04 1.79 1.87 3holA1 LYS 210 HG2 -0.08 -0.02 -0.03 -0.04 1.46 1.28 3holA1 LYS 210 HG3 -0.14 0.02 -0.27 -0.04 1.46 1.04 3holA1 LYS 210 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.51 3holA1 LYS 210 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.48 3holA1 LYS 210 HE2 -0.12 -0.06 -0.45 -0.04 2.99 2.31 3holA1 LYS 210 HE3 -0.15 0.09 -0.39 -0.04 2.99 2.50 3holA1 GLU 211 H -0.01 0.17 0.15 -0.55 8.60 8.36 3holA1 GLU 211 HA 0.01 0.17 0.69 -0.75 4.29 4.40 3holA1 GLU 211 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 3holA1 GLU 211 HB3 -0.00 -0.01 0.22 -0.04 1.99 2.16 3holA1 GLU 211 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 3holA1 GLU 211 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 3holA1 LYS 212 H 0.03 0.40 -0.54 -0.55 8.42 7.75 3holA1 LYS 212 HA 0.01 0.13 0.85 -0.75 4.32 4.55 3holA1 LYS 212 HB2 0.02 -0.00 -0.06 -0.04 1.87 1.79 3holA1 LYS 212 HB3 0.05 0.09 0.11 -0.04 1.79 2.01 3holA1 LYS 212 HG2 0.03 0.07 -0.33 -0.04 1.46 1.19 3holA1 LYS 212 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3holA1 LYS 212 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 3holA1 LYS 212 HD3 0.09 -0.02 -0.05 -0.04 1.68 1.66 3holA1 LYS 212 HE2 0.04 0.04 -0.06 -0.04 2.99 2.97 3holA1 LYS 212 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3holA1 THR 213 H -0.01 0.16 0.06 -0.55 8.28 7.94 3holA1 THR 213 HA -0.02 0.08 0.61 -0.75 4.39 4.30 3holA1 THR 213 HB -0.04 0.00 0.06 -0.04 4.32 4.30 3holA1 THR 213 HG23 -0.08 -0.01 -0.19 -0.04 1.22 0.90 3holA1 ILE 214 H -0.09 0.70 0.48 -0.55 8.25 8.79 3holA1 ILE 214 HA -0.17 0.15 0.82 -0.75 4.18 4.22 3holA1 ILE 214 HB -0.16 0.04 -0.02 -0.04 1.89 1.72 3holA1 ILE 214 HG12 0.13 0.02 -0.10 -0.04 1.49 1.50 3holA1 ILE 214 HG13 0.25 -0.02 -0.21 -0.04 1.21 1.18 3holA1 ILE 214 HG23 -0.68 -0.01 -0.10 -0.04 0.93 0.10 3holA1 ILE 214 HD13 0.04 0.02 -0.21 -0.04 0.88 0.69 3holA1 TYR 215 H -0.15 0.41 0.36 -0.55 8.29 8.36 3holA1 TYR 215 HA -0.15 0.30 0.85 -0.75 4.56 4.81 3holA1 TYR 215 HB2 -0.36 -0.12 -0.06 -0.04 3.06 2.47 3holA1 TYR 215 HB3 -0.27 0.08 -0.10 -0.04 2.98 2.64 3holA1 TYR 215 HD2 -0.46 -0.04 -0.35 -0.04 7.15 6.25 3holA1 TYR 215 HE2 0.03 0.08 -0.19 -0.04 6.85 6.74 3holA1 THR 216 H -0.04 0.54 0.28 -0.55 8.28 8.50 3holA1 THR 216 HA -0.12 0.27 1.07 -0.75 4.39 4.86 3holA1 THR 216 HB -0.08 0.06 0.18 -0.04 4.32 4.44 3holA1 THR 216 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 3holA1 VAL 217 H -0.11 0.57 0.27 -0.55 8.24 8.41 3holA1 VAL 217 HA -0.13 0.30 1.09 -0.75 4.13 4.63 3holA1 VAL 217 HB -0.10 0.06 -0.16 -0.04 2.12 1.88 3holA1 VAL 217 HG13 -0.20 -0.03 -0.41 -0.04 0.97 0.29 3holA1 VAL 217 HG23 -0.01 -0.01 -0.42 -0.04 0.95 0.47 3holA1 ASN 218 H -0.08 0.56 0.26 -0.55 8.53 8.73 3holA1 ASN 218 HA -0.05 0.34 0.87 -0.75 4.76 5.17 3holA1 ASN 218 HB2 -0.05 -0.07 0.10 -0.04 2.88 2.82 3holA1 ASN 218 HB3 -0.03 0.03 0.07 -0.04 2.79 2.81 3holA1 ASN 218 HD21 -0.05 -0.01 -0.19 -0.04 7.03 6.74 3holA1 ASN 218 HD22 -0.06 -0.06 -0.38 -0.04 7.74 7.19 3holA1 ALA 219 H -0.04 0.58 0.31 -0.55 8.40 8.70 3holA1 ALA 219 HA 0.01 0.17 0.53 -0.75 4.34 4.31 3holA1 ALA 219 HB3 0.06 -0.01 -0.34 -0.04 1.41 1.07 3holA1 ASP 220 H 0.05 0.66 0.36 -0.55 8.40 8.91 3holA1 ASP 220 HA 0.03 0.33 1.11 -0.75 4.63 5.34 3holA1 ASP 220 HB2 0.03 -0.04 0.13 -0.04 2.71 2.80 3holA1 ASP 220 HB3 0.03 0.11 0.06 -0.04 2.70 2.86 3holA1 ILE 221 H 0.07 0.52 0.24 -0.55 8.25 8.53 3holA1 ILE 221 HA 0.21 0.24 0.65 -0.75 4.18 4.53 3holA1 ILE 221 HB 0.11 -0.04 0.13 -0.04 1.89 2.04 3holA1 ILE 221 HG12 0.38 0.01 -0.29 -0.04 1.49 1.54 3holA1 ILE 221 HG13 0.07 -0.04 -0.34 -0.04 1.21 0.86 3holA1 ILE 221 HG23 0.27 0.01 -0.22 -0.04 0.93 0.94 3holA1 ILE 221 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 3holA1 ARG 222 H 0.11 0.64 0.25 -0.55 8.46 8.91 3holA1 ARG 222 HA 0.08 0.10 0.71 -0.75 4.34 4.47 3holA1 GLY 223 H 0.08 0.11 0.13 -0.55 8.43 8.21 3holA1 GLY 223 HA2 0.08 0.02 0.36 -0.51 4.01 3.96 3holA1 GLY 223 HA3 0.09 0.17 0.74 -0.51 4.01 4.49 3holA1 ASN 224 H 0.12 0.34 0.17 -0.55 8.53 8.61 3holA1 ASN 224 HA 0.25 0.19 0.83 -0.75 4.76 5.27 3holA1 ASN 224 HB2 0.15 -0.10 0.29 -0.04 2.88 3.18 3holA1 ASN 224 HB3 0.10 0.19 0.02 -0.04 2.79 3.06 3holA1 ASN 224 HD21 -0.01 0.31 0.12 -0.04 7.03 7.41 3holA1 ASN 224 HD22 0.01 0.55 -0.16 -0.04 7.74 8.11 3holA1 ARG 225 H 0.10 0.59 -0.13 -0.55 8.46 8.47 3holA1 ARG 225 HA -0.24 0.14 1.15 -0.75 4.34 4.64 3holA1 ARG 225 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 3holA1 ARG 225 HB3 -0.25 0.12 0.20 -0.04 1.80 1.83 3holA1 ARG 225 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 3holA1 ARG 225 HG3 -0.17 -0.05 0.01 -0.04 1.67 1.42 3holA1 ARG 225 HD2 -0.21 0.09 -0.07 -0.04 3.22 2.99 3holA1 ARG 225 HD3 -0.17 -0.09 -0.10 -0.04 3.22 2.82 3holA1 PHE 226 H -0.93 0.52 0.23 -0.55 8.34 7.61 3holA1 PHE 226 HA -0.01 0.36 0.70 -0.75 4.62 4.91 3holA1 PHE 226 HB2 -0.08 -0.05 -0.28 -0.04 3.15 2.70 3holA1 PHE 226 HB3 -0.04 0.03 -0.30 -0.04 3.06 2.71 3holA1 PHE 226 HD2 -0.44 0.03 -0.48 -0.04 7.28 6.36 3holA1 PHE 226 HE2 -0.50 0.03 -0.46 -0.04 7.38 6.42 3holA1 PHE 226 HZ -0.29 0.03 -0.33 -0.04 7.32 6.69 3holA1 THR 227 H 0.09 0.59 0.29 -0.55 8.28 8.71 3holA1 THR 227 HA 0.01 0.35 0.96 -0.75 4.39 4.95 3holA1 THR 227 HB -0.00 0.02 0.10 -0.04 4.32 4.39 3holA1 THR 227 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.01 3holA1 GLY 228 H 0.02 0.62 0.23 -0.55 8.43 8.76 3holA1 GLY 228 HA2 0.00 0.02 0.52 -0.51 4.01 4.04 3holA1 GLY 228 HA3 0.01 0.22 0.63 -0.51 4.01 4.36 3holA1 ALA 229 H -0.05 0.69 0.37 -0.55 8.40 8.86 3holA1 ALA 229 HA -0.10 0.09 1.00 -0.75 4.34 4.57 3holA1 ALA 229 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 3holA1 ALA 230 H -0.33 0.40 0.33 -0.55 8.40 8.26 3holA1 ALA 230 HA -0.29 0.30 1.02 -0.75 4.34 4.62 3holA1 ALA 230 HB3 -1.17 -0.02 -0.05 -0.04 1.41 0.13 3holA1 THR 231 H -0.10 0.83 0.26 -0.55 8.28 8.73 3holA1 THR 231 HA -0.04 0.05 0.91 -0.75 4.39 4.56 3holA1 THR 231 HB -0.05 -0.06 0.10 -0.04 4.32 4.26 3holA1 THR 231 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 3holA1 ALA 232 H 0.02 0.07 -0.02 -0.55 8.40 7.92 3holA1 ALA 232 HA -0.26 0.13 0.53 -0.75 4.34 3.99 3holA1 ALA 232 HB3 -0.03 0.09 -0.26 -0.04 1.41 1.17 3holA1 SER 233 H -0.26 0.74 0.28 -0.55 8.46 8.66 3holA1 SER 233 HA -0.08 0.04 0.29 -0.75 4.49 3.99 3holA1 SER 233 HB2 -0.11 0.19 -0.06 -0.04 3.95 3.93 3holA1 SER 233 HB3 -0.07 -0.07 -0.05 -0.04 3.93 3.70 3holA1 ASP 234 H -0.11 0.24 -0.12 -0.55 8.40 7.87 3holA1 ASP 234 HA -0.04 0.09 0.83 -0.75 4.63 4.75 3holA1 ASP 234 HB2 -0.02 0.04 -0.03 -0.04 2.71 2.65 3holA1 ASP 234 HB3 -0.02 0.02 0.11 -0.04 2.70 2.77 3holA1 LYS 235 H -0.04 0.16 0.02 -0.55 8.42 8.00 3holA1 LYS 235 HA -0.04 0.26 0.48 -0.75 4.32 4.26 3holA1 LYS 235 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 3holA1 LYS 235 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.78 3holA1 LYS 235 HG2 -0.04 0.12 -0.10 -0.04 1.46 1.40 3holA1 LYS 235 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 3holA1 LYS 235 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.60 3holA1 LYS 235 HD3 -0.02 0.18 0.14 -0.04 1.68 1.93 3holA1 LYS 235 HE2 -0.01 -0.18 0.04 -0.04 2.99 2.80 3holA1 LYS 235 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.89 3holA1 ASN 236 H -0.05 0.04 -0.31 -0.55 8.53 7.67 3holA1 ASN 236 HA -0.06 0.09 0.73 -0.75 4.76 4.77 3holA1 ASN 236 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 3holA1 ASN 236 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 3holA1 ASN 236 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 3holA1 ASN 236 HD22 -0.03 0.03 0.00 -0.04 7.74 7.71 3holA1 LYS 237 H -0.12 0.15 0.18 -0.55 8.42 8.08 3holA1 LYS 237 HA -0.36 0.14 0.52 -0.75 4.32 3.87 3holA1 LYS 237 HB2 -0.16 -0.04 0.16 -0.04 1.87 1.79 3holA1 LYS 237 HB3 -0.17 0.06 0.12 -0.04 1.79 1.76 3holA1 LYS 237 HG2 -0.74 0.08 -0.03 -0.04 1.46 0.72 3holA1 LYS 237 HG3 -0.50 0.01 0.07 -0.04 1.46 1.00 3holA1 LYS 237 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 3holA1 LYS 237 HD3 0.04 0.07 0.01 -0.04 1.68 1.75 3holA1 LYS 237 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 3holA1 LYS 237 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.86 3holA1 GLY 238 H -0.11 -0.06 -0.10 -0.55 8.43 7.62 3holA1 GLY 238 HA2 -0.05 -0.04 0.23 -0.51 4.01 3.64 3holA1 GLY 238 HA3 -0.07 0.18 0.33 -0.51 4.01 3.94 3holA1 LYS 239 H 0.02 0.19 0.01 -0.55 8.42 8.09 3holA1 LYS 239 HA 0.17 0.31 0.64 -0.75 4.32 4.70 3holA1 LYS 239 HB2 0.03 0.08 -0.33 -0.04 1.87 1.62 3holA1 LYS 239 HB3 0.03 -0.11 -0.10 -0.04 1.79 1.57 3holA1 LYS 239 HG2 0.03 -0.07 0.09 -0.04 1.46 1.48 3holA1 LYS 239 HG3 0.05 0.15 0.10 -0.04 1.46 1.72 3holA1 LYS 239 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 3holA1 LYS 239 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.53 3holA1 LYS 239 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3holA1 LYS 239 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 3holA1 GLY 240 H 0.05 0.66 0.24 -0.55 8.43 8.83 3holA1 GLY 240 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 3holA1 GLY 240 HA3 0.03 -0.06 0.38 -0.51 4.01 3.86 3holA1 GLU 241 H 0.05 0.12 0.23 -0.55 8.60 8.46 3holA1 GLU 241 HA 0.09 0.04 0.38 -0.75 4.29 4.05 3holA1 GLU 241 HB2 0.06 0.00 0.15 -0.04 2.09 2.26 3holA1 GLU 241 HB3 0.07 0.05 0.10 -0.04 1.99 2.17 3holA1 GLU 241 HG2 0.07 -0.01 0.11 -0.04 2.34 2.47 3holA1 GLU 241 HG3 0.06 -0.06 0.14 -0.04 2.34 2.44 3holA1 SER 242 H 0.07 0.23 -0.19 -0.55 8.46 8.01 3holA1 SER 242 HA 0.08 0.20 0.77 -0.75 4.49 4.80 3holA1 SER 242 HB2 0.04 0.01 0.11 -0.04 3.95 4.06 3holA1 SER 242 HB3 0.04 -0.08 0.04 -0.04 3.93 3.89 3holA1 TYR 243 H 0.15 0.36 -0.56 -0.55 8.29 7.69 3holA1 TYR 243 HA -0.10 0.15 0.21 -0.75 4.56 4.07 3holA1 TYR 243 HB2 -0.12 0.08 -0.07 -0.04 3.06 2.91 3holA1 TYR 243 HB3 -0.16 -0.08 -0.03 -0.04 2.98 2.67 3holA1 TYR 243 HD2 -0.74 -0.03 -0.36 -0.04 7.15 5.98 3holA1 TYR 243 HE2 -0.77 0.03 -0.13 -0.04 6.85 5.94 3holA1 ASN 244 H -0.72 0.81 0.27 -0.55 8.53 8.34 3holA1 ASN 244 HA -0.04 0.06 0.72 -0.75 4.76 4.74 3holA1 ASN 244 HB2 -0.06 0.04 -0.02 -0.04 2.88 2.79 3holA1 ASN 244 HB3 -0.24 0.17 0.24 -0.04 2.79 2.92 3holA1 ASN 244 HD21 -0.03 0.25 -0.22 -0.04 7.03 6.98 3holA1 ASN 244 HD22 -0.09 0.34 -0.21 -0.04 7.74 7.74 3holA1 PHE 245 H -0.10 0.21 0.06 -0.55 8.34 7.95 3holA1 PHE 245 HA -0.16 0.13 0.49 -0.75 4.62 4.34 3holA1 PHE 245 HB2 -1.17 0.00 0.02 -0.04 3.15 1.96 3holA1 PHE 245 HB3 -0.72 -0.02 0.03 -0.04 3.06 2.31 3holA1 PHE 245 HD2 -0.03 0.02 0.01 -0.04 7.28 7.24 3holA1 PHE 245 HE2 -0.05 0.04 -0.05 -0.04 7.38 7.29 3holA1 PHE 245 HZ -0.19 0.25 -0.24 -0.04 7.32 7.10 3holA1 PHE 246 H -0.15 0.14 -0.57 -0.55 8.34 7.20 3holA1 PHE 246 HA 0.16 0.13 0.60 -0.75 4.62 4.75 3holA1 PHE 246 HB2 -0.17 0.06 0.07 -0.04 3.15 3.07 3holA1 PHE 246 HB3 -0.36 0.01 0.01 -0.04 3.06 2.68 3holA1 PHE 246 HD2 0.16 0.04 -0.14 -0.04 7.28 7.30 3holA1 PHE 246 HE2 -0.67 0.02 -0.13 -0.04 7.38 6.56 3holA1 PHE 246 HZ -0.36 0.02 -0.14 -0.04 7.32 6.79 3holA1 SER 247 H -0.02 0.18 -0.23 -0.55 8.46 7.85 3holA1 SER 247 HA -0.04 0.42 0.50 -0.75 4.49 4.62 3holA1 SER 247 HB2 -0.08 0.07 -0.21 -0.04 3.95 3.69 3holA1 SER 247 HB3 -0.15 0.10 -0.27 -0.04 3.93 3.57 3holA1 ALA 248 H 0.11 0.04 -0.10 -0.55 8.40 7.90 3holA1 ALA 248 HA 0.04 0.13 0.62 -0.75 4.34 4.38 3holA1 ALA 248 HB3 0.09 -0.01 0.07 -0.04 1.41 1.52 3holA1 ASP 249 H 0.03 0.12 0.22 -0.55 8.40 8.22 3holA1 ASP 249 HA 0.03 0.15 0.73 -0.75 4.63 4.78 3holA1 ASP 249 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 3holA1 ASP 249 HB3 -0.04 0.11 0.16 -0.04 2.70 2.90 3holA1 SER 250 H -0.16 0.74 0.36 -0.55 8.46 8.85 3holA1 SER 250 HA -0.00 0.10 0.89 -0.75 4.49 4.72 3holA1 SER 250 HB2 -0.04 0.04 -0.31 -0.04 3.95 3.60 3holA1 SER 250 HB3 -0.53 -0.09 0.07 -0.04 3.93 3.34 3holA1 GLN 251 H -0.01 0.21 0.14 -0.55 8.47 8.27 3holA1 GLN 251 HA -0.04 0.20 0.92 -0.75 4.36 4.68 3holA1 GLN 251 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 3holA1 GLN 251 HB3 -0.01 0.05 0.22 -0.04 2.02 2.24 3holA1 GLN 251 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.27 3holA1 GLN 251 HG3 -0.01 0.03 0.03 -0.04 2.39 2.39 3holA1 GLN 251 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 3holA1 GLN 251 HE22 -0.02 0.03 0.03 -0.04 7.69 7.68 3holA1 SER 252 H -0.00 -0.01 -0.21 -0.55 8.46 7.70 3holA1 SER 252 HA 0.00 0.31 0.95 -0.75 4.49 4.99 3holA1 SER 252 HB2 0.01 0.08 0.13 -0.04 3.95 4.12 3holA1 SER 252 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 3holA1 LEU 253 H -0.00 0.39 -0.19 -0.55 8.37 8.02 3holA1 LEU 253 HA 0.17 0.29 0.84 -0.75 4.35 4.89 3holA1 LEU 253 HB2 -0.03 -0.13 -0.28 -0.04 1.64 1.16 3holA1 LEU 253 HB3 0.04 -0.09 -0.43 -0.04 1.64 1.11 3holA1 LEU 253 HG 0.37 0.13 -0.27 -0.04 1.64 1.84 3holA1 LEU 253 HD13 -0.01 -0.01 -0.37 -0.04 0.93 0.50 3holA1 LEU 253 HD23 0.27 0.01 -0.57 -0.04 0.89 0.55 3holA1 GLU 254 H 0.02 0.66 0.33 -0.55 8.60 9.05 3holA1 GLU 254 HA -0.13 0.31 0.89 -0.75 4.29 4.60 3holA1 GLU 254 HB2 -0.07 -0.04 -0.27 -0.04 2.09 1.67 3holA1 GLU 254 HB3 -0.10 -0.01 -0.01 -0.04 1.99 1.84 3holA1 GLU 254 HG2 -0.15 0.05 0.08 -0.04 2.34 2.28 3holA1 GLU 254 HG3 -0.09 0.01 -0.14 -0.04 2.34 2.08 3holA1 GLY 255 H -0.90 0.57 0.33 -0.55 8.43 7.87 3holA1 GLY 255 HA2 -0.46 0.09 0.60 -0.51 4.01 3.73 3holA1 GLY 255 HA3 -0.82 0.05 0.54 -0.51 4.01 3.27 3holA1 GLY 256 H -0.31 0.61 0.40 -0.55 8.43 8.58 3holA1 GLY 256 HA2 -0.48 0.18 1.04 -0.51 4.01 4.24 3holA1 GLY 256 HA3 -0.42 0.03 0.32 -0.51 4.01 3.43 3holA1 PHE 257 H 0.02 0.75 0.36 -0.55 8.34 8.92 3holA1 PHE 257 HA 0.18 0.21 1.07 -0.75 4.62 5.33 3holA1 PHE 257 HB2 0.08 0.01 0.21 -0.04 3.15 3.41 3holA1 PHE 257 HB3 0.15 -0.03 0.14 -0.04 3.06 3.28 3holA1 PHE 257 HD2 0.14 0.11 -0.12 -0.04 7.28 7.37 3holA1 PHE 257 HE2 -0.21 -0.01 -0.25 -0.04 7.38 6.86 3holA1 PHE 257 HZ -0.34 -0.05 -0.25 -0.04 7.32 6.63 3holA1 TYR 258 H 0.43 0.64 0.25 -0.55 8.29 9.06 3holA1 TYR 258 HA 0.09 0.17 0.83 -0.75 4.56 4.89 3holA1 TYR 258 HB2 0.19 -0.13 -0.21 -0.04 3.06 2.87 3holA1 TYR 258 HB3 0.14 0.25 -0.03 -0.04 2.98 3.30 3holA1 TYR 258 HD2 0.12 -0.01 -0.43 -0.04 7.15 6.80 3holA1 TYR 258 HE2 0.11 -0.00 -0.11 -0.04 6.85 6.81 3holA1 GLY 259 H -0.14 0.42 0.21 -0.55 8.43 8.37 3holA1 GLY 259 HA2 -1.79 0.06 0.48 -0.51 4.01 2.26 3holA1 GLY 259 HA3 -0.67 -0.02 0.85 -0.51 4.01 3.66 3holA1 PRO 260 HA -0.08 0.11 0.29 -0.51 4.44 4.25 3holA1 PRO 260 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.22 3holA1 PRO 260 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 3holA1 PRO 260 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 3holA1 PRO 260 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 3holA1 PRO 260 HD2 -0.28 0.09 0.21 -0.04 3.68 3.65 3holA1 PRO 260 HD3 -0.48 0.13 0.22 -0.04 3.65 3.49 3holA1 LYS 261 H -0.07 0.01 -0.38 -0.55 8.42 7.43 3holA1 LYS 261 HA -0.05 0.34 0.80 -0.75 4.32 4.65 3holA1 LYS 261 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 3holA1 LYS 261 HB3 -0.04 0.03 -0.00 -0.04 1.79 1.74 3holA1 LYS 261 HG2 -0.03 0.04 -0.16 -0.04 1.46 1.26 3holA1 LYS 261 HG3 -0.02 -0.11 -0.33 -0.04 1.46 0.96 3holA1 LYS 261 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 3holA1 LYS 261 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.61 3holA1 LYS 261 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3holA1 LYS 261 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3holA1 ALA 262 H 0.01 0.49 -0.28 -0.55 8.40 8.07 3holA1 ALA 262 HA 0.24 0.09 0.27 -0.75 4.34 4.18 3holA1 ALA 262 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 3holA1 GLU 263 H 0.10 -0.07 -0.21 -0.55 8.60 7.87 3holA1 GLU 263 HA 0.04 0.05 0.46 -0.75 4.29 4.10 3holA1 GLU 263 HB2 0.21 -0.01 0.18 -0.04 2.09 2.43 3holA1 GLU 263 HB3 0.10 0.01 0.11 -0.04 1.99 2.16 3holA1 GLU 263 HG2 0.13 0.02 0.05 -0.04 2.34 2.50 3holA1 GLU 263 HG3 0.07 0.06 -0.00 -0.04 2.34 2.43 3holA1 GLU 264 H 0.38 0.46 -0.05 -0.55 8.60 8.85 3holA1 GLU 264 HA 0.50 0.15 1.03 -0.75 4.29 5.22 3holA1 GLU 264 HB2 0.38 -0.04 -0.04 -0.04 2.09 2.34 3holA1 GLU 264 HB3 0.28 0.05 0.14 -0.04 1.99 2.42 3holA1 GLU 264 HG2 0.21 0.09 0.04 -0.04 2.34 2.64 3holA1 GLU 264 HG3 0.26 -0.06 -0.43 -0.04 2.34 2.07 3holA1 MET 265 H 0.29 0.58 0.39 -0.55 8.47 9.18 3holA1 MET 265 HA 0.25 0.28 0.90 -0.75 4.52 5.20 3holA1 MET 265 HB2 -0.30 0.05 -0.06 -0.04 2.15 1.80 3holA1 MET 265 HB3 -0.28 0.05 -0.18 -0.04 2.03 1.58 3holA1 MET 265 HG2 -0.07 -0.02 -0.21 -0.04 2.63 2.29 3holA1 MET 265 HG3 -0.11 -0.07 -0.29 -0.04 2.56 2.05 3holA1 MET 265 HE3 -1.41 0.00 -0.37 -0.04 2.10 0.29 3holA1 ALA 266 H 0.16 0.64 0.35 -0.55 8.40 9.00 3holA1 ALA 266 HA -0.11 0.17 0.65 -0.75 4.34 4.29 3holA1 ALA 266 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 3holA1 GLY 267 H -1.19 0.50 0.35 -0.55 8.43 7.55 3holA1 GLY 267 HA2 -1.65 0.10 0.41 -0.51 4.01 2.36 3holA1 GLY 267 HA3 -0.85 0.04 0.53 -0.51 4.01 3.22 3holA1 LYS 268 H -0.40 0.67 0.34 -0.55 8.42 8.48 3holA1 LYS 268 HA -0.47 0.17 0.91 -0.75 4.32 4.18 3holA1 LYS 268 HB2 -0.65 0.11 0.15 -0.04 1.87 1.43 3holA1 LYS 268 HB3 -0.08 -0.08 -0.23 -0.04 1.79 1.36 3holA1 LYS 268 HG2 -0.08 0.09 0.01 -0.04 1.46 1.44 3holA1 LYS 268 HG3 -0.21 -0.02 -0.32 -0.04 1.46 0.87 3holA1 LYS 268 HD2 -0.04 -0.04 -0.15 -0.04 1.69 1.43 3holA1 LYS 268 HD3 0.21 -0.04 -0.13 -0.04 1.68 1.68 3holA1 LYS 268 HE2 -0.12 -0.05 -0.12 -0.04 2.99 2.66 3holA1 LYS 268 HE3 -0.53 -0.06 -0.14 -0.04 2.99 2.22 3holA1 PHE 269 H -0.54 0.49 0.31 -0.55 8.34 8.05 3holA1 PHE 269 HA -0.10 0.46 0.27 -0.75 4.62 4.49 3holA1 PHE 269 HB2 -0.06 -0.14 -0.21 -0.04 3.15 2.71 3holA1 PHE 269 HB3 -0.01 0.04 -0.09 -0.04 3.06 2.96 3holA1 PHE 269 HD2 -0.03 0.01 -0.52 -0.04 7.28 6.70 3holA1 PHE 269 HE2 -0.37 0.01 -0.26 -0.04 7.38 6.71 3holA1 PHE 269 HZ -1.73 0.03 -0.21 -0.04 7.32 5.37 3holA1 VAL 270 H 0.19 0.21 0.08 -0.55 8.24 8.17 3holA1 VAL 270 HA 0.14 0.29 1.09 -0.75 4.13 4.90 3holA1 VAL 270 HB 0.11 -0.04 0.08 -0.04 2.12 2.22 3holA1 VAL 270 HG13 0.17 0.04 0.02 -0.04 0.97 1.16 3holA1 VAL 270 HG23 0.15 0.02 -0.14 -0.04 0.95 0.95 3holA1 ALA 271 H 0.22 0.61 0.23 -0.55 8.40 8.91 3holA1 ALA 271 HA 0.18 0.17 0.33 -0.75 4.34 4.26 3holA1 ALA 271 HB3 0.18 -0.07 0.08 -0.04 1.41 1.56 3holA1 ASN 272 H 0.07 0.74 0.39 -0.55 8.53 9.19 3holA1 ASN 272 HA 0.05 0.10 0.45 -0.75 4.76 4.60 3holA1 ASN 272 HB2 0.03 0.01 0.16 -0.04 2.88 3.03 3holA1 ASN 272 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 3holA1 ASN 272 HD21 -0.01 -0.04 -0.18 -0.04 7.03 6.76 3holA1 ASN 272 HD22 0.00 0.03 -0.05 -0.04 7.74 7.69 3holA1 ASP 273 H 0.06 0.02 -0.20 -0.55 8.40 7.73 3holA1 ASP 273 HA 0.04 0.23 0.73 -0.75 4.63 4.87 3holA1 ASP 273 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 3holA1 ASP 273 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 3holA1 LYS 274 H 0.08 0.61 -0.47 -0.55 8.42 8.09 3holA1 LYS 274 HA 0.10 0.10 0.30 -0.75 4.32 4.07 3holA1 LYS 274 HB2 0.04 0.12 0.02 -0.04 1.87 2.02 3holA1 LYS 274 HB3 0.05 0.01 0.25 -0.04 1.79 2.06 3holA1 LYS 274 HG2 0.05 0.02 -0.00 -0.04 1.46 1.49 3holA1 LYS 274 HG3 0.04 0.00 -0.25 -0.04 1.46 1.22 3holA1 LYS 274 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 3holA1 LYS 274 HD3 0.03 0.14 0.03 -0.04 1.68 1.84 3holA1 LYS 274 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 3holA1 LYS 274 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 3holA1 SER 275 H 0.10 -0.03 -0.32 -0.55 8.46 7.67 3holA1 SER 275 HA 0.09 0.16 0.65 -0.75 4.49 4.63 3holA1 SER 275 HB2 0.11 0.05 0.13 -0.04 3.95 4.20 3holA1 SER 275 HB3 0.07 0.06 -0.03 -0.04 3.93 4.00 3holA1 LEU 276 H 0.16 0.09 -0.10 -0.55 8.37 7.97 3holA1 LEU 276 HA 0.20 0.33 0.74 -0.75 4.35 4.86 3holA1 LEU 276 HB2 0.21 0.10 -0.26 -0.04 1.64 1.65 3holA1 LEU 276 HB3 0.28 -0.12 -0.06 -0.04 1.64 1.69 3holA1 LEU 276 HG 0.26 0.14 0.03 -0.04 1.64 2.03 3holA1 LEU 276 HD13 0.07 0.03 -0.08 -0.04 0.93 0.90 3holA1 LEU 276 HD23 0.30 -0.03 -0.28 -0.04 0.89 0.83 3holA1 PHE 277 H 0.29 0.67 0.28 -0.55 8.34 9.03 3holA1 PHE 277 HA -0.03 0.23 0.91 -0.75 4.62 4.98 3holA1 PHE 277 HB2 0.04 -0.02 0.00 -0.04 3.15 3.13 3holA1 PHE 277 HB3 0.05 -0.01 0.19 -0.04 3.06 3.24 3holA1 PHE 277 HD2 0.03 -0.08 -0.13 -0.04 7.28 7.06 3holA1 PHE 277 HE2 0.05 -0.00 -0.25 -0.04 7.38 7.13 3holA1 PHE 277 HZ 0.12 -0.01 -0.28 -0.04 7.32 7.11 3holA1 ALA 278 H -0.69 0.63 0.30 -0.55 8.40 8.10 3holA1 ALA 278 HA 0.04 0.25 1.16 -0.75 4.34 5.04 3holA1 ALA 278 HB3 -0.86 -0.02 -0.05 -0.04 1.41 0.44 3holA1 VAL 279 H 0.11 0.66 0.41 -0.55 8.24 8.86 3holA1 VAL 279 HA -0.33 0.30 1.09 -0.75 4.13 4.44 3holA1 VAL 279 HB -0.06 0.05 0.09 -0.04 2.12 2.16 3holA1 VAL 279 HG13 0.04 -0.03 -0.35 -0.04 0.97 0.58 3holA1 VAL 279 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 3holA1 PHE 280 H -0.57 0.54 0.37 -0.55 8.34 8.13 3holA1 PHE 280 HA 0.19 0.13 0.73 -0.75 4.62 4.91 3holA1 PHE 280 HB2 0.36 0.07 -0.01 -0.04 3.15 3.53 3holA1 PHE 280 HB3 0.31 0.03 -0.09 -0.04 3.06 3.27 3holA1 PHE 280 HD2 -0.06 0.02 -0.52 -0.04 7.28 6.68 3holA1 PHE 280 HE2 -0.07 0.01 -0.50 -0.04 7.38 6.77 3holA1 PHE 280 HZ 0.08 0.03 -0.42 -0.04 7.32 6.97 3holA1 SER 281 H 0.32 0.48 0.29 -0.55 8.46 9.00 3holA1 SER 281 HA 0.15 0.29 0.54 -0.75 4.49 4.72 3holA1 SER 281 HB2 0.10 0.03 0.09 -0.04 3.95 4.13 3holA1 SER 281 HB3 0.05 0.05 0.05 -0.04 3.93 4.03 3holA1 ALA 282 H 0.22 0.58 0.34 -0.55 8.40 8.99 3holA1 ALA 282 HA 0.25 0.19 0.59 -0.75 4.34 4.62 3holA1 ALA 282 HB3 0.44 -0.01 -0.57 -0.04 1.41 1.22 3holA1 LYS 283 H 0.25 0.57 0.34 -0.55 8.42 9.03 3holA1 LYS 283 HA 0.31 0.17 1.07 -0.75 4.32 5.12 3holA1 LYS 283 HB2 0.14 -0.09 -0.03 -0.04 1.87 1.86 3holA1 LYS 283 HB3 0.11 0.01 0.16 -0.04 1.79 2.02 3holA1 LYS 283 HG2 -0.03 0.21 -0.10 -0.04 1.46 1.50 3holA1 LYS 283 HG3 -0.01 0.03 0.16 -0.04 1.46 1.60 3holA1 LYS 283 HD2 0.05 0.01 0.05 -0.04 1.69 1.75 3holA1 LYS 283 HD3 0.04 -0.08 -0.00 -0.04 1.68 1.59 3holA1 LYS 283 HE2 0.00 0.03 0.10 -0.04 2.99 3.08 3holA1 LYS 283 HE3 -0.01 0.00 0.06 -0.04 2.99 3.00 3holA1 HIS 284 H -0.25 0.50 0.36 -0.55 8.41 8.48 3holA1 HIS 284 HA -0.23 0.33 0.96 -0.75 4.63 4.94 3holA1 HIS 284 HB2 -0.41 -0.10 0.05 -0.04 3.26 2.76 3holA1 HIS 284 HB3 -1.74 0.02 -0.07 -0.04 3.20 1.37 3holA1 HIS 284 HD2 -0.07 0.28 0.07 -0.04 6.97 7.21 3holA1 HIS 284 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.62 3holA1 ASN 285 H 0.08 0.20 0.26 -0.55 8.53 8.52 3holA1 ASN 285 HA 0.03 0.24 0.85 -0.75 4.76 5.12 3holA1 ASN 285 HB2 0.04 -0.01 0.22 -0.04 2.88 3.09 3holA1 ASN 285 HB3 0.04 0.03 0.09 -0.04 2.79 2.91 3holA1 ASN 285 HD21 0.03 -0.02 0.05 -0.04 7.03 7.04 3holA1 ASN 285 HD22 0.03 0.01 0.07 -0.04 7.74 7.80 3holA1 GLY 286 H 0.81 0.07 -0.25 -0.55 8.43 8.50 3holA1 GLY 286 HA2 0.06 0.08 0.51 -0.51 4.01 4.15 3holA1 GLY 286 HA3 0.05 -0.01 0.25 -0.51 4.01 3.79 3holA1 SER 287 H 0.03 0.20 0.14 -0.55 8.46 8.29 3holA1 SER 287 HA 0.05 0.18 0.93 -0.75 4.49 4.90 3holA1 SER 287 HB2 0.02 -0.00 0.06 -0.04 3.95 3.99 3holA1 SER 287 HB3 0.02 -0.00 0.01 -0.04 3.93 3.93 3holA1 ASN 288 H 0.03 0.16 0.09 -0.55 8.53 8.27 3holA1 ASN 288 HA 0.02 0.04 0.32 -0.75 4.76 4.38 3holA1 ASN 288 HB2 0.01 0.12 -0.09 -0.04 2.88 2.89 3holA1 ASN 288 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 3holA1 ASN 288 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3holA1 ASN 288 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 3holA1 VAL 289 H 0.02 0.06 -0.17 -0.55 8.24 7.60 3holA1 VAL 289 HA -0.03 0.07 0.49 -0.75 4.13 3.90 3holA1 VAL 289 HB -0.02 0.01 -0.02 -0.04 2.12 2.06 3holA1 VAL 289 HG13 -0.15 0.02 -0.15 -0.04 0.97 0.64 3holA1 VAL 289 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 3holA1 ASP 290 H -0.04 0.09 0.21 -0.55 8.40 8.12 3holA1 ASP 290 HA -0.03 0.11 0.51 -0.75 4.63 4.47 3holA1 ASP 290 HB2 -0.04 -0.16 0.15 -0.04 2.71 2.63 3holA1 ASP 290 HB3 -0.03 0.09 0.03 -0.04 2.70 2.75 3holA1 THR 291 H -0.04 0.21 0.19 -0.55 8.28 8.09 3holA1 THR 291 HA -0.11 0.16 0.94 -0.75 4.39 4.62 3holA1 THR 291 HB -0.09 0.08 -0.22 -0.04 4.32 4.04 3holA1 THR 291 HG23 -0.09 0.04 -0.42 -0.04 1.22 0.70 3holA1 VAL 292 H -0.08 0.78 0.24 -0.55 8.24 8.64 3holA1 VAL 292 HA -0.02 0.13 0.75 -0.75 4.13 4.24 3holA1 VAL 292 HB -0.01 0.10 0.03 -0.04 2.12 2.20 3holA1 VAL 292 HG13 -0.01 -0.03 -0.00 -0.04 0.97 0.89 3holA1 VAL 292 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.83 3holA1 ARG 293 H -0.01 0.10 0.13 -0.55 8.46 8.13 3holA1 ARG 293 HA -0.01 0.13 0.64 -0.75 4.34 4.35 3holA1 ARG 293 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 3holA1 ARG 293 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 3holA1 ARG 293 HG2 0.02 -0.05 -0.19 -0.04 1.67 1.41 3holA1 ARG 293 HG3 0.01 0.09 0.12 -0.04 1.67 1.86 3holA1 ARG 293 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3holA1 ARG 293 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3holA1 ILE 294 H 0.01 0.68 0.41 -0.55 8.25 8.80 3holA1 ILE 294 HA 0.05 0.23 0.97 -0.75 4.18 4.67 3holA1 ILE 294 HB 0.05 -0.07 -0.00 -0.04 1.89 1.83 3holA1 ILE 294 HG12 0.01 -0.08 -0.42 -0.04 1.49 0.96 3holA1 ILE 294 HG13 0.02 0.04 -0.11 -0.04 1.21 1.13 3holA1 ILE 294 HG23 0.03 0.02 -0.14 -0.04 0.93 0.79 3holA1 ILE 294 HD13 0.06 0.03 -0.37 -0.04 0.88 0.55 3holA1 ILE 295 H 0.02 0.41 0.33 -0.55 8.25 8.47 3holA1 ILE 295 HA 0.04 0.26 1.12 -0.75 4.18 4.85 3holA1 ILE 295 HB -0.00 0.02 0.11 -0.04 1.89 1.97 3holA1 ILE 295 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 3holA1 ILE 295 HG13 0.03 -0.08 -0.63 -0.04 1.21 0.49 3holA1 ILE 295 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 3holA1 ILE 295 HD13 0.01 0.04 -0.26 -0.04 0.88 0.64 3holA1 ASP 296 H 0.00 0.50 0.30 -0.55 8.40 8.65 3holA1 ASP 296 HA -0.01 0.17 0.74 -0.75 4.63 4.78 3holA1 ASP 296 HB2 -0.01 -0.08 0.00 -0.04 2.71 2.58 3holA1 ASP 296 HB3 -0.01 0.02 -0.07 -0.04 2.70 2.59 3holA1 ALA 297 H -0.03 0.20 -0.03 -0.55 8.40 7.99 3holA1 ALA 297 HA -0.03 0.29 0.68 -0.75 4.34 4.53 3holA1 ALA 297 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 3holA1 SER 298 H 0.01 0.56 0.34 -0.55 8.46 8.82 3holA1 SER 298 HA -0.02 0.14 0.89 -0.75 4.49 4.74 3holA1 SER 298 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 3holA1 SER 298 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.81 3holA1 LYS 299 H -0.03 0.63 0.37 -0.55 8.42 8.83 3holA1 LYS 299 HA 0.04 0.32 1.06 -0.75 4.32 4.99 3holA1 LYS 299 HB2 0.01 -0.00 -0.15 -0.04 1.87 1.69 3holA1 LYS 299 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 3holA1 LYS 299 HG2 -0.02 -0.09 -0.32 -0.04 1.46 0.98 3holA1 LYS 299 HG3 0.03 0.15 -0.07 -0.04 1.46 1.53 3holA1 LYS 299 HD2 -0.01 0.01 -0.14 -0.04 1.69 1.51 3holA1 LYS 299 HD3 -0.02 0.00 -0.14 -0.04 1.68 1.48 3holA1 LYS 299 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.79 3holA1 LYS 299 HE3 -0.03 0.01 -0.11 -0.04 2.99 2.81 3holA1 ILE 300 H -0.03 0.54 0.27 -0.55 8.25 8.47 3holA1 ILE 300 HA -0.15 0.28 1.00 -0.75 4.18 4.55 3holA1 ILE 300 HB -0.08 -0.10 0.11 -0.04 1.89 1.78 3holA1 ILE 300 HG12 -0.28 0.04 -0.17 -0.04 1.49 1.04 3holA1 ILE 300 HG13 -0.10 -0.07 -0.24 -0.04 1.21 0.76 3holA1 ILE 300 HG23 -0.13 -0.00 -0.24 -0.04 0.93 0.52 3holA1 ILE 300 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 3holA1 ASP 301 H -0.11 0.74 0.29 -0.55 8.40 8.78 3holA1 ASP 301 HA -0.08 0.15 0.74 -0.75 4.63 4.68 3holA1 ASP 301 HB2 -0.06 0.10 0.07 -0.04 2.71 2.77 3holA1 ASP 301 HB3 -0.08 -0.06 0.22 -0.04 2.70 2.74 3holA1 LEU 302 H -0.15 0.64 0.41 -0.55 8.37 8.72 3holA1 LEU 302 HA -0.75 0.11 0.44 -0.75 4.35 3.38 3holA1 LEU 302 HB2 -0.16 0.12 -0.07 -0.04 1.64 1.49 3holA1 LEU 302 HB3 -0.28 0.00 0.06 -0.04 1.64 1.38 3holA1 LEU 302 HG -0.14 0.01 -0.09 -0.04 1.64 1.37 3holA1 LEU 302 HD13 -0.05 -0.01 -0.25 -0.04 0.93 0.59 3holA1 LEU 302 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 3holA1 THR 303 H -0.17 0.03 -0.18 -0.55 8.28 7.41 3holA1 THR 303 HA -0.08 0.23 0.82 -0.75 4.39 4.61 3holA1 THR 303 HB -0.01 0.05 0.08 -0.04 4.32 4.40 3holA1 THR 303 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 3holA1 ASN 304 H -0.12 -0.04 -0.10 -0.55 8.53 7.72 3holA1 ASN 304 HA 0.11 0.23 0.66 -0.75 4.76 5.00 3holA1 ASN 304 HB2 -0.01 -0.07 0.04 -0.04 2.88 2.79 3holA1 ASN 304 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 3holA1 ASN 304 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 3holA1 ASN 304 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 3holA1 PHE 305 H -0.34 0.21 -0.04 -0.55 8.34 7.62 3holA1 PHE 305 HA 0.01 0.04 0.27 -0.75 4.62 4.19 3holA1 PHE 305 HB2 0.06 0.09 -0.02 -0.04 3.15 3.24 3holA1 PHE 305 HB3 0.11 -0.00 0.11 -0.04 3.06 3.23 3holA1 PHE 305 HD2 0.06 0.04 -0.49 -0.04 7.28 6.85 3holA1 PHE 305 HE2 0.07 0.03 -0.16 -0.04 7.38 7.28 3holA1 PHE 305 HZ 0.08 -0.05 -0.13 -0.04 7.32 7.18 3holA1 SER 306 H -0.04 0.07 -0.02 -0.55 8.46 7.92 3holA1 SER 306 HA 0.03 0.21 0.82 -0.75 4.49 4.80 3holA1 SER 306 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 3holA1 SER 306 HB3 0.04 0.11 -0.11 -0.04 3.93 3.93 3holA1 ILE 307 H -0.07 0.19 0.19 -0.55 8.25 8.01 3holA1 ILE 307 HA -0.17 0.29 1.00 -0.75 4.18 4.56 3holA1 ILE 307 HB -0.56 -0.02 -0.07 -0.04 1.89 1.21 3holA1 ILE 307 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 3holA1 ILE 307 HG13 -0.11 0.10 -0.06 -0.04 1.21 1.10 3holA1 ILE 307 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 3holA1 ILE 307 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 3holA1 SER 308 H -0.06 0.67 0.43 -0.55 8.46 8.95 3holA1 SER 308 HA -0.02 0.11 0.53 -0.75 4.49 4.35 3holA1 SER 308 HB2 -0.02 -0.00 0.16 -0.04 3.95 4.05 3holA1 SER 308 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 3holA1 GLU 309 H -0.02 0.11 0.17 -0.55 8.60 8.32 3holA1 GLU 309 HA -0.03 0.16 0.75 -0.75 4.29 4.41 3holA1 GLU 309 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 3holA1 GLU 309 HB3 -0.03 0.14 0.02 -0.04 1.99 2.08 3holA1 GLU 309 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.27 3holA1 GLU 309 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 3holA1 LEU 310 H -0.05 0.70 0.25 -0.55 8.37 8.71 3holA1 LEU 310 HA -0.08 0.09 0.84 -0.75 4.35 4.45 3holA1 LEU 310 HB2 -0.08 -0.03 -0.17 -0.04 1.64 1.31 3holA1 LEU 310 HB3 -0.12 0.08 -0.10 -0.04 1.64 1.46 3holA1 LEU 310 HG -0.04 -0.06 -0.35 -0.04 1.64 1.14 3holA1 LEU 310 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 3holA1 LEU 310 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.73 3holA1 ASN 311 H -0.12 0.10 0.09 -0.55 8.53 8.05 3holA1 ASN 311 HA -0.19 0.12 0.64 -0.75 4.76 4.57 3holA1 ASN 311 HB2 -0.18 -0.04 0.09 -0.04 2.88 2.71 3holA1 ASN 311 HB3 -0.34 0.04 -0.06 -0.04 2.79 2.39 3holA1 ASN 311 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.96 3holA1 ASN 311 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 3holA1 ASN 312 H -0.34 0.35 0.16 -0.55 8.53 8.15 3holA1 ASN 312 HA -0.40 0.13 0.68 -0.75 4.76 4.41 3holA1 ASN 312 HB2 -0.16 0.07 -0.33 -0.04 2.88 2.42 3holA1 ASN 312 HB3 -0.14 0.04 -0.09 -0.04 2.79 2.57 3holA1 ASN 312 HD21 -0.08 0.36 -0.01 -0.04 7.03 7.26 3holA1 ASN 312 HD22 -0.13 0.10 0.09 -0.04 7.74 7.76 3holA1 PHE 313 H -0.10 0.14 0.09 -0.55 8.34 7.92 3holA1 PHE 313 HA -0.04 0.31 0.86 -0.75 4.62 4.99 3holA1 PHE 313 HB2 -0.03 -0.00 0.01 -0.04 3.15 3.09 3holA1 PHE 313 HB3 -0.05 0.05 0.10 -0.04 3.06 3.12 3holA1 PHE 313 HD2 -0.07 0.05 -0.15 -0.04 7.28 7.07 3holA1 PHE 313 HE2 -0.04 0.05 -0.27 -0.04 7.38 7.08 3holA1 PHE 313 HZ -0.02 -0.08 -0.34 -0.04 7.32 6.84 3holA1 GLY 314 H 0.01 0.06 -0.15 -0.55 8.43 7.81 3holA1 GLY 314 HA2 0.04 0.09 0.26 -0.51 4.01 3.89 3holA1 GLY 314 HA3 0.07 0.20 0.95 -0.51 4.01 4.72 3holA1 ASP 315 H 0.04 0.03 -0.02 -0.55 8.40 7.90 3holA1 ASP 315 HA 0.02 0.22 0.85 -0.75 4.63 4.96 3holA1 ASP 315 HB2 0.03 0.08 -0.08 -0.04 2.71 2.70 3holA1 ASP 315 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 3holA1 ALA 316 H -0.02 0.27 -0.08 -0.55 8.40 8.03 3holA1 ALA 316 HA -0.06 0.10 0.23 -0.75 4.34 3.86 3holA1 ALA 316 HB3 -0.07 0.02 -0.33 -0.04 1.41 0.98 3holA1 SER 317 H -0.05 0.00 -0.49 -0.55 8.46 7.38 3holA1 SER 317 HA -0.07 0.20 0.55 -0.75 4.49 4.42 3holA1 SER 317 HB2 -0.06 -0.05 -0.03 -0.04 3.95 3.77 3holA1 SER 317 HB3 -0.07 0.09 0.11 -0.04 3.93 4.02 3holA1 VAL 318 H -0.07 0.45 -0.48 -0.55 8.24 7.59 3holA1 VAL 318 HA -0.10 0.27 0.89 -0.75 4.13 4.43 3holA1 VAL 318 HB -0.02 0.01 0.09 -0.04 2.12 2.16 3holA1 VAL 318 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 3holA1 VAL 318 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 3holA1 LEU 319 H -0.18 0.75 0.18 -0.55 8.37 8.58 3holA1 LEU 319 HA -0.22 0.17 0.81 -0.75 4.35 4.36 3holA1 LEU 319 HB2 -0.39 0.06 -0.19 -0.04 1.64 1.07 3holA1 LEU 319 HB3 -0.35 -0.00 0.02 -0.04 1.64 1.26 3holA1 LEU 319 HG -0.37 -0.02 -0.42 -0.04 1.64 0.79 3holA1 LEU 319 HD13 -0.54 0.00 -0.16 -0.04 0.93 0.19 3holA1 LEU 319 HD23 -0.85 -0.01 -0.22 -0.04 0.89 -0.23 3holA1 ILE 320 H -0.18 0.27 0.03 -0.55 8.25 7.83 3holA1 ILE 320 HA -0.12 0.28 0.65 -0.75 4.18 4.24 3holA1 ILE 320 HB -0.15 0.05 0.07 -0.04 1.89 1.81 3holA1 ILE 320 HG12 -0.06 -0.04 -0.33 -0.04 1.49 1.01 3holA1 ILE 320 HG13 -0.14 0.08 -0.18 -0.04 1.21 0.92 3holA1 ILE 320 HG23 -0.07 -0.05 -0.45 -0.04 0.93 0.33 3holA1 ILE 320 HD13 -0.10 -0.00 -0.22 -0.04 0.88 0.51 3holA1 ILE 321 H -0.12 0.80 0.16 -0.55 8.25 8.55 3holA1 ILE 321 HA -0.11 0.14 0.92 -0.75 4.18 4.38 3holA1 ILE 321 HB -0.12 0.04 -0.02 -0.04 1.89 1.75 3holA1 ILE 321 HG12 -0.21 0.05 -0.37 -0.04 1.49 0.92 3holA1 ILE 321 HG13 -0.19 0.00 -0.20 -0.04 1.21 0.78 3holA1 ILE 321 HG23 -0.09 -0.00 -0.20 -0.04 0.93 0.59 3holA1 ILE 321 HD13 -0.20 0.05 -0.30 -0.04 0.88 0.38 3holA1 ASP 322 H -0.07 0.20 0.08 -0.55 8.40 8.05 3holA1 ASP 322 HA -0.05 0.04 0.30 -0.75 4.63 4.16 3holA1 ASP 322 HB2 -0.05 0.00 -0.01 -0.04 2.71 2.62 3holA1 ASP 322 HB3 -0.06 0.08 -0.11 -0.04 2.70 2.57 3holA1 GLY 323 H -0.06 0.07 -0.46 -0.55 8.43 7.42 3holA1 GLY 323 HA2 -0.05 0.01 0.22 -0.51 4.01 3.69 3holA1 GLY 323 HA3 -0.05 0.11 0.38 -0.51 4.01 3.94 3holA1 LYS 324 H -0.07 0.64 -0.49 -0.55 8.42 7.95 3holA1 LYS 324 HA -0.05 0.11 0.71 -0.75 4.32 4.33 3holA1 LYS 324 HB2 -0.05 -0.03 -0.00 -0.04 1.87 1.74 3holA1 LYS 324 HB3 -0.07 0.07 0.03 -0.04 1.79 1.79 3holA1 LYS 324 HG2 -0.06 0.06 -0.26 -0.04 1.46 1.16 3holA1 LYS 324 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 3holA1 LYS 324 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.58 3holA1 LYS 324 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 3holA1 LYS 324 HE2 -0.04 0.06 0.07 -0.04 2.99 3.05 3holA1 LYS 324 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3holA1 LYS 325 H -0.04 0.14 0.12 -0.55 8.42 8.09 3holA1 LYS 325 HA -0.08 0.09 0.42 -0.75 4.32 3.99 3holA1 LYS 325 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 3holA1 LYS 325 HB3 -0.04 0.01 -0.17 -0.04 1.79 1.55 3holA1 LYS 325 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.27 3holA1 LYS 325 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 3holA1 LYS 325 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 3holA1 LYS 325 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 3holA1 LYS 325 HE2 0.20 -0.07 -0.12 -0.04 2.99 2.96 3holA1 LYS 325 HE3 0.11 -0.02 -0.06 -0.04 2.99 2.98 3holA1 ILE 326 H -0.14 0.76 0.27 -0.55 8.25 8.59 3holA1 ILE 326 HA -0.13 0.12 0.84 -0.75 4.18 4.26 3holA1 ILE 326 HB -0.26 -0.02 0.10 -0.04 1.89 1.67 3holA1 ILE 326 HG12 -0.13 0.01 -0.20 -0.04 1.49 1.13 3holA1 ILE 326 HG13 -0.15 0.10 -0.17 -0.04 1.21 0.95 3holA1 ILE 326 HG23 -0.32 -0.00 -0.19 -0.04 0.93 0.38 3holA1 ILE 326 HD13 -0.19 -0.02 -0.17 -0.04 0.88 0.46 3holA1 LYS 327 H -0.12 0.17 0.05 -0.55 8.42 7.96 3holA1 LYS 327 HA -0.12 0.22 0.83 -0.75 4.32 4.50 3holA1 LYS 327 HB2 -0.06 -0.03 0.12 -0.04 1.87 1.86 3holA1 LYS 327 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.71 3holA1 LYS 327 HG2 -0.06 -0.06 -0.15 -0.04 1.46 1.16 3holA1 LYS 327 HG3 -0.04 0.00 -0.02 -0.04 1.46 1.37 3holA1 LYS 327 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3holA1 LYS 327 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.54 3holA1 LYS 327 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.86 3holA1 LYS 327 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 3holA1 LEU 328 H -0.15 0.87 0.21 -0.55 8.37 8.75 3holA1 LEU 328 HA -0.38 0.07 0.54 -0.75 4.35 3.83 3holA1 LEU 328 HB2 -0.10 -0.00 0.14 -0.04 1.64 1.63 3holA1 LEU 328 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 3holA1 LEU 328 HG -0.23 0.09 -0.24 -0.04 1.64 1.22 3holA1 LEU 328 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.58 3holA1 LEU 328 HD23 -0.43 -0.01 -0.29 -0.04 0.89 0.11 3holA1 ALA 329 H 0.09 0.41 0.07 -0.55 8.40 8.42 3holA1 ALA 329 HA 0.00 0.18 0.64 -0.75 4.34 4.41 3holA1 ALA 329 HB3 -0.00 -0.00 -0.07 -0.04 1.41 1.30 3holA1 GLY 330 H 0.00 0.38 0.14 -0.55 8.43 8.41 3holA1 GLY 330 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 3holA1 GLY 330 HA3 -0.01 0.05 0.37 -0.51 4.01 3.90 3holA1 SER 331 H -0.01 0.09 0.17 -0.55 8.46 8.16 3holA1 SER 331 HA 0.01 0.16 0.47 -0.75 4.49 4.37 3holA1 SER 331 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 3holA1 SER 331 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 3holA1 GLY 332 H -0.01 -0.05 -0.06 -0.55 8.43 7.77 3holA1 GLY 332 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 3holA1 GLY 332 HA3 0.03 0.15 0.29 -0.51 4.01 3.96 3holA1 PHE 333 H 0.20 0.09 0.18 -0.55 8.34 8.25 3holA1 PHE 333 HA 0.01 0.00 0.59 -0.75 4.62 4.47 3holA1 PHE 333 HB2 0.03 0.04 0.17 -0.04 3.15 3.34 3holA1 PHE 333 HB3 0.02 -0.03 0.12 -0.04 3.06 3.13 3holA1 PHE 333 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 3holA1 PHE 333 HE2 0.09 0.02 -0.18 -0.04 7.38 7.28 3holA1 PHE 333 HZ 0.14 0.06 -0.10 -0.04 7.32 7.39 3holA1 THR 334 H 0.12 0.09 -0.02 -0.55 8.28 7.92 3holA1 THR 334 HA -0.17 0.41 0.71 -0.75 4.39 4.58 3holA1 THR 334 HB -0.06 0.05 -0.14 -0.04 4.32 4.13 3holA1 THR 334 HG23 -0.04 -0.02 -0.23 -0.04 1.22 0.89 3holA1 ASN 335 H -0.05 0.51 0.18 -0.55 8.53 8.63 3holA1 ASN 335 HA -0.08 0.07 0.88 -0.75 4.76 4.87 3holA1 ASN 335 HB2 -0.00 0.04 -0.08 -0.04 2.88 2.80 3holA1 ASN 335 HB3 -0.27 0.10 -0.03 -0.04 2.79 2.55 3holA1 ASN 335 HD21 -0.03 0.26 -0.53 -0.04 7.03 6.69 3holA1 ASN 335 HD22 -0.03 0.06 -0.39 -0.04 7.74 7.34 3holA1 LYS 336 H -0.14 0.12 0.17 -0.55 8.42 8.01 3holA1 LYS 336 HA -0.10 0.32 1.02 -0.75 4.32 4.80 3holA1 LYS 336 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.81 3holA1 LYS 336 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.75 3holA1 LYS 336 HG2 -0.11 0.01 -0.42 -0.04 1.46 0.90 3holA1 LYS 336 HG3 -0.14 0.02 -0.11 -0.04 1.46 1.19 3holA1 LYS 336 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3holA1 LYS 336 HD3 0.02 0.02 -0.13 -0.04 1.68 1.55 3holA1 LYS 336 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 3holA1 LYS 336 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.97 3holA1 HIS 337 H -0.06 0.71 0.40 -0.55 8.41 8.91 3holA1 HIS 337 HA -0.08 0.14 0.93 -0.75 4.63 4.87 3holA1 HIS 337 HB2 -0.14 -0.07 0.10 -0.04 3.26 3.12 3holA1 HIS 337 HB3 -0.10 0.01 -0.02 -0.04 3.20 3.04 3holA1 HIS 337 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.87 3holA1 HIS 337 HE1 -0.06 -0.04 -0.17 -0.04 7.75 7.43 3holA1 THR 338 H -0.03 0.24 0.13 -0.55 8.28 8.07 3holA1 THR 338 HA -0.11 0.35 1.05 -0.75 4.39 4.93 3holA1 THR 338 HB -0.04 -0.03 0.14 -0.04 4.32 4.36 3holA1 THR 338 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 3holA1 ILE 339 H -0.08 0.83 0.29 -0.55 8.25 8.74 3holA1 ILE 339 HA -0.04 0.14 0.94 -0.75 4.18 4.46 3holA1 ILE 339 HB -0.08 -0.02 -0.08 -0.04 1.89 1.67 3holA1 ILE 339 HG12 -0.05 -0.08 -0.51 -0.04 1.49 0.81 3holA1 ILE 339 HG13 -0.08 0.02 -0.17 -0.04 1.21 0.94 3holA1 ILE 339 HG23 -0.05 0.04 -0.10 -0.04 0.93 0.78 3holA1 ILE 339 HD13 -0.01 0.09 -0.13 -0.04 0.88 0.79 3holA1 GLU 340 H -0.04 0.17 0.16 -0.55 8.60 8.35 3holA1 GLU 340 HA -0.04 0.25 0.87 -0.75 4.29 4.62 3holA1 GLU 340 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 3holA1 GLU 340 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 3holA1 GLU 340 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.21 3holA1 GLU 340 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.13 3holA1 ILE 341 H -0.04 0.69 0.25 -0.55 8.25 8.61 3holA1 ILE 341 HA -0.04 0.13 0.86 -0.75 4.18 4.38 3holA1 ILE 341 HB -0.05 -0.03 0.05 -0.04 1.89 1.81 3holA1 ILE 341 HG12 -0.06 0.08 -0.31 -0.04 1.49 1.16 3holA1 ILE 341 HG13 -0.06 -0.03 -0.56 -0.04 1.21 0.51 3holA1 ILE 341 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.82 3holA1 ILE 341 HD13 -0.09 0.05 -0.14 -0.04 0.88 0.66 3holA1 ASN 342 H -0.03 0.19 0.08 -0.55 8.53 8.22 3holA1 ASN 342 HA -0.03 0.03 0.32 -0.75 4.76 4.33 3holA1 ASN 342 HB2 -0.04 0.13 -0.13 -0.04 2.88 2.81 3holA1 ASN 342 HB3 -0.03 0.01 0.18 -0.04 2.79 2.90 3holA1 ASN 342 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.95 3holA1 ASN 342 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 3holA1 GLY 343 H -0.02 0.03 -0.23 -0.55 8.43 7.66 3holA1 GLY 343 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.67 3holA1 GLY 343 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 3holA1 LYS 344 H -0.03 0.29 -0.38 -0.55 8.42 7.76 3holA1 LYS 344 HA -0.01 0.12 0.73 -0.75 4.32 4.40 3holA1 LYS 344 HB2 -0.03 0.06 -0.00 -0.04 1.87 1.85 3holA1 LYS 344 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.68 3holA1 LYS 344 HG2 -0.01 0.08 -0.23 -0.04 1.46 1.25 3holA1 LYS 344 HG3 -0.02 0.18 -0.15 -0.04 1.46 1.42 3holA1 LYS 344 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 3holA1 LYS 344 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 3holA1 LYS 344 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.95 3holA1 LYS 344 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3holA1 THR 345 H -0.00 0.13 -0.01 -0.55 8.28 7.85 3holA1 THR 345 HA -0.03 0.21 0.92 -0.75 4.39 4.74 3holA1 THR 345 HB -0.02 0.07 -0.09 -0.04 4.32 4.24 3holA1 THR 345 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3holA1 MET 346 H -0.07 0.76 0.33 -0.55 8.47 8.95 3holA1 MET 346 HA -0.12 0.16 0.78 -0.75 4.52 4.60 3holA1 MET 346 HB2 -0.11 0.03 0.07 -0.04 2.15 2.10 3holA1 MET 346 HB3 -0.14 0.02 -0.04 -0.04 2.03 1.82 3holA1 MET 346 HG2 -0.06 0.02 -0.13 -0.04 2.63 2.42 3holA1 MET 346 HG3 -0.08 -0.02 -0.12 -0.04 2.56 2.30 3holA1 MET 346 HE3 -0.06 0.02 -0.18 -0.04 2.10 1.84 3holA1 VAL 347 H -0.39 0.66 0.38 -0.55 8.24 8.34 3holA1 VAL 347 HA -0.33 0.44 1.14 -0.75 4.13 4.62 3holA1 VAL 347 HB -1.80 -0.10 0.04 -0.04 2.12 0.23 3holA1 VAL 347 HG13 -0.46 -0.01 -0.16 -0.04 0.97 0.30 3holA1 VAL 347 HG23 -0.14 0.00 -0.22 -0.04 0.95 0.55 3holA1 ALA 348 H -0.23 0.63 0.38 -0.55 8.40 8.63 3holA1 ALA 348 HA -0.23 0.36 1.16 -0.75 4.34 4.88 3holA1 ALA 348 HB3 -0.14 -0.01 -0.04 -0.04 1.41 1.18 3holA1 VAL 349 H 0.00 0.64 0.30 -0.55 8.24 8.64 3holA1 VAL 349 HA 0.01 0.32 0.96 -0.75 4.13 4.67 3holA1 VAL 349 HB 0.11 -0.10 0.20 -0.04 2.12 2.29 3holA1 VAL 349 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 3holA1 VAL 349 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 3holA1 ALA 350 H 0.05 0.57 0.25 -0.55 8.40 8.72 3holA1 ALA 350 HA -0.00 0.22 0.70 -0.75 4.34 4.50 3holA1 ALA 350 HB3 0.12 0.01 -0.11 -0.04 1.41 1.39 3holA1 CYS 351 H -0.46 0.74 0.48 -0.55 8.50 8.71 3holA1 CYS 351 HA -0.46 0.19 0.92 -0.75 4.58 4.48 3holA1 CYS 351 HB2 -0.57 -0.04 -0.01 -0.04 2.97 2.31 3holA1 CYS 351 HB3 -1.74 -0.03 0.01 -0.04 2.97 1.18 3holA1 CYS 352 H -0.23 0.30 0.22 -0.55 8.50 8.23 3holA1 CYS 352 HA -0.62 0.34 0.56 -0.75 4.58 4.11 3holA1 CYS 352 HB2 -0.17 -0.05 -0.02 -0.04 2.97 2.69 3holA1 CYS 352 HB3 -0.94 0.00 0.09 -0.04 2.97 2.08 3holA1 SER 353 H -0.43 0.34 0.31 -0.55 8.46 8.13 3holA1 SER 353 HA -0.07 0.14 0.36 -0.75 4.49 4.17 3holA1 SER 353 HB2 0.04 0.01 0.03 -0.04 3.95 3.99 3holA1 SER 353 HB3 -0.01 0.35 -0.04 -0.04 3.93 4.19 3holA1 ASN 354 H 0.00 -0.03 -0.35 -0.55 8.53 7.60 3holA1 ASN 354 HA 0.07 0.23 0.80 -0.75 4.76 5.11 3holA1 ASN 354 HB2 0.14 0.04 0.16 -0.04 2.88 3.18 3holA1 ASN 354 HB3 0.18 -0.03 0.02 -0.04 2.79 2.92 3holA1 ASN 354 HD21 0.26 0.01 0.02 -0.04 7.03 7.27 3holA1 ASN 354 HD22 0.18 0.02 0.05 -0.04 7.74 7.96 3holA1 LEU 355 H -0.01 0.55 -0.18 -0.55 8.37 8.18 3holA1 LEU 355 HA 0.12 0.12 0.94 -0.75 4.35 4.77 3holA1 LEU 355 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 3holA1 LEU 355 HB3 0.12 -0.10 0.04 -0.04 1.64 1.65 3holA1 LEU 355 HG 0.13 -0.12 -0.26 -0.04 1.64 1.35 3holA1 LEU 355 HD13 0.25 -0.01 -0.17 -0.04 0.93 0.96 3holA1 LEU 355 HD23 0.22 0.04 -0.13 -0.04 0.89 0.97 3holA1 GLU 356 H 0.09 0.08 0.15 -0.55 8.60 8.38 3holA1 GLU 356 HA -0.14 0.29 0.84 -0.75 4.29 4.53 3holA1 GLU 356 HB2 -0.27 -0.01 0.08 -0.04 2.09 1.85 3holA1 GLU 356 HB3 -0.48 -0.04 0.11 -0.04 1.99 1.53 3holA1 GLU 356 HG2 -0.02 0.04 -0.34 -0.04 2.34 1.98 3holA1 GLU 356 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 3holA1 TYR 357 H 0.16 0.02 0.07 -0.55 8.29 7.98 3holA1 TYR 357 HA 0.01 0.24 0.89 -0.75 4.56 4.95 3holA1 TYR 357 HB2 0.14 0.01 -0.12 -0.04 3.06 3.05 3holA1 TYR 357 HB3 0.09 0.03 0.19 -0.04 2.98 3.25 3holA1 TYR 357 HD2 0.07 0.01 0.03 -0.04 7.15 7.22 3holA1 TYR 357 HE2 0.05 0.08 0.01 -0.04 6.85 6.94 3holA1 MET 358 H 0.03 0.25 -0.09 -0.55 8.47 8.11 3holA1 MET 358 HA -0.17 0.17 0.58 -0.75 4.52 4.35 3holA1 MET 358 HB2 -0.16 0.15 0.10 -0.04 2.15 2.19 3holA1 MET 358 HB3 -0.44 -0.04 -0.06 -0.04 2.03 1.45 3holA1 MET 358 HG2 0.21 -0.15 -0.17 -0.04 2.63 2.48 3holA1 MET 358 HG3 0.13 0.02 -0.21 -0.04 2.56 2.46 3holA1 MET 358 HE3 0.17 0.03 -0.14 -0.04 2.10 2.13 3holA1 LYS 359 H -0.02 0.64 0.34 -0.55 8.42 8.82 3holA1 LYS 359 HA -0.08 0.29 0.75 -0.75 4.32 4.53 3holA1 LYS 359 HB2 0.07 0.06 -0.02 -0.04 1.87 1.93 3holA1 LYS 359 HB3 0.13 -0.06 -0.08 -0.04 1.79 1.74 3holA1 LYS 359 HG2 -0.04 -0.04 -0.58 -0.04 1.46 0.76 3holA1 LYS 359 HG3 -0.03 -0.00 -0.19 -0.04 1.46 1.19 3holA1 LYS 359 HD2 -0.05 -0.12 -0.20 -0.04 1.69 1.29 3holA1 LYS 359 HD3 -0.10 0.08 -0.09 -0.04 1.68 1.53 3holA1 LYS 359 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 3holA1 LYS 359 HE3 -0.05 -0.07 -0.23 -0.04 2.99 2.59 3holA1 PHE 360 H -0.45 0.61 0.38 -0.55 8.34 8.32 3holA1 PHE 360 HA -0.51 0.20 0.67 -0.75 4.62 4.21 3holA1 PHE 360 HB2 -0.25 0.08 0.24 -0.04 3.15 3.17 3holA1 PHE 360 HB3 -0.15 0.00 -0.03 -0.04 3.06 2.84 3holA1 PHE 360 HD2 -0.07 0.02 -0.28 -0.04 7.28 6.90 3holA1 PHE 360 HE2 0.09 -0.05 -0.23 -0.04 7.38 7.15 3holA1 PHE 360 HZ 0.19 -0.05 -0.21 -0.04 7.32 7.20 3holA1 GLY 361 H -1.00 0.52 0.40 -0.55 8.43 7.80 3holA1 GLY 361 HA2 -0.14 -0.05 0.26 -0.51 4.01 3.57 3holA1 GLY 361 HA3 -0.38 0.39 1.05 -0.51 4.01 4.56 3holA1 GLN 362 H 0.02 0.47 0.42 -0.55 8.47 8.83 3holA1 GLN 362 HA 0.10 0.28 1.11 -0.75 4.36 5.10 3holA1 GLN 362 HB2 0.34 -0.05 0.15 -0.04 2.15 2.55 3holA1 GLN 362 HB3 0.42 0.03 0.08 -0.04 2.02 2.51 3holA1 GLN 362 HG2 0.04 0.08 -0.02 -0.04 2.40 2.45 3holA1 GLN 362 HG3 0.04 -0.10 -0.05 -0.04 2.39 2.23 3holA1 GLN 362 HE21 -0.15 0.04 0.11 -0.04 6.97 6.93 3holA1 GLN 362 HE22 -0.10 -0.07 0.18 -0.04 7.69 7.66 3holA1 LEU 363 H 0.22 0.71 0.36 -0.55 8.37 9.12 3holA1 LEU 363 HA -0.13 0.38 1.04 -0.75 4.35 4.88 3holA1 LEU 363 HB2 0.15 -0.01 -0.26 -0.04 1.64 1.48 3holA1 LEU 363 HB3 0.13 -0.05 -0.07 -0.04 1.64 1.61 3holA1 LEU 363 HG -0.05 0.04 -0.26 -0.04 1.64 1.34 3holA1 LEU 363 HD13 -0.20 0.04 -0.17 -0.04 0.93 0.57 3holA1 LEU 363 HD23 -0.07 -0.02 -0.18 -0.04 0.89 0.58 3holA1 TRP 364 H -0.39 0.60 0.37 -0.55 7.97 8.00 3holA1 TRP 364 HA -0.02 0.35 0.71 -0.75 4.62 4.91 3holA1 TRP 364 HB2 -0.02 0.07 -0.08 -0.04 3.23 3.16 3holA1 TRP 364 HB3 -0.02 -0.09 -0.21 -0.04 3.23 2.87 3holA1 TRP 364 HD1 -0.01 0.07 -0.55 -0.04 7.22 6.68 3holA1 TRP 364 HE1 -0.01 0.03 -0.16 -0.04 10.20 10.01 3holA1 TRP 364 HE3 -0.01 -0.07 -0.25 -0.04 7.59 7.22 3holA1 TRP 364 HZ2 -0.01 0.01 -0.11 -0.04 7.44 7.29 3holA1 TRP 364 HZ3 -0.02 -0.04 -0.10 -0.04 7.13 6.94 3holA1 TRP 364 HH2 -0.02 -0.01 -0.11 -0.04 7.19 7.02 3holA1 GLN 365 H 0.25 0.87 0.32 -0.55 8.47 9.36 3holA1 GLN 365 HA 0.03 0.22 1.00 -0.75 4.36 4.86 3holA1 GLN 365 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 3holA1 GLN 365 HB3 0.08 0.01 0.13 -0.04 2.02 2.20 3holA1 GLN 365 HG2 0.05 -0.09 -0.15 -0.04 2.40 2.17 3holA1 GLN 365 HG3 0.02 0.01 -0.06 -0.04 2.39 2.32 3holA1 GLN 365 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 3holA1 GLN 365 HE22 0.01 -0.09 0.02 -0.04 7.69 7.59 3holA1 GLN 366 H 0.08 0.73 0.13 -0.55 8.47 8.87 3holA1 GLN 366 HA 0.15 0.18 0.77 -0.75 4.36 4.70 3holA1 GLN 366 HB2 0.58 -0.05 -0.31 -0.04 2.15 2.32 3holA1 GLN 366 HB3 0.30 0.00 -0.02 -0.04 2.02 2.27 3holA1 GLN 366 HG2 0.14 0.15 -0.21 -0.04 2.40 2.44 3holA1 GLN 366 HG3 0.12 -0.08 -0.49 -0.04 2.39 1.90 3holA1 GLN 366 HE21 0.03 -0.00 -0.10 -0.04 6.97 6.85 3holA1 GLN 366 HE22 0.04 0.04 -0.72 -0.04 7.69 7.01 3holA1 ALA 367 H 0.06 0.12 0.07 -0.55 8.40 8.10 3holA1 ALA 367 HA 0.02 0.08 0.54 -0.75 4.34 4.23 3holA1 ALA 367 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3holA1 GLU 368 H 0.02 0.18 0.00 -0.55 8.60 8.25 3holA1 GLU 368 HA 0.03 0.15 0.65 -0.75 4.29 4.37 3holA1 GLU 368 HB2 0.02 0.06 -0.10 -0.04 2.09 2.03 3holA1 GLU 368 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 3holA1 GLU 368 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 3holA1 GLU 368 HG3 0.02 0.05 -0.06 -0.04 2.34 2.30 3holA1 GLY 369 H 0.01 0.12 0.05 -0.55 8.43 8.06 3holA1 GLY 369 HA2 0.01 0.07 0.12 -0.51 4.01 3.70 3holA1 GLY 369 HA3 0.02 -0.09 -0.34 -0.51 4.01 3.09 3holA1 GLY 370 H 0.03 0.17 -0.01 -0.55 8.43 8.08 3holA1 GLY 370 HA2 0.04 0.08 0.22 -0.51 4.01 3.84 3holA1 GLY 370 HA3 0.02 0.19 0.84 -0.51 4.01 4.55 3holA1 LYS 371 H 0.02 -0.02 0.06 -0.55 8.42 7.93 3holA1 LYS 371 HA -0.03 0.32 1.05 -0.75 4.32 4.92 3holA1 LYS 371 HB2 0.00 -0.09 0.07 -0.04 1.87 1.81 3holA1 LYS 371 HB3 -0.02 0.06 -0.06 -0.04 1.79 1.73 3holA1 LYS 371 HG2 -0.03 0.07 0.04 -0.04 1.46 1.51 3holA1 LYS 371 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.20 3holA1 LYS 371 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 3holA1 LYS 371 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 3holA1 LYS 371 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3holA1 LYS 371 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 3holA1 PRO 372 HA 0.11 0.17 0.52 -0.51 4.44 4.73 3holA1 PRO 372 HB2 -0.60 -0.02 0.01 -0.04 2.28 1.63 3holA1 PRO 372 HB3 -1.15 0.01 -0.01 -0.04 2.02 0.83 3holA1 PRO 372 HG2 -0.39 0.02 0.07 -0.04 2.03 1.68 3holA1 PRO 372 HG3 -0.27 0.06 0.02 -0.04 2.03 1.80 3holA1 PRO 372 HD2 -0.14 0.07 0.19 -0.04 3.68 3.76 3holA1 PRO 372 HD3 -0.09 0.26 0.26 -0.04 3.65 4.03 3holA1 GLU 373 H 0.14 1.01 0.51 -0.55 8.60 9.72 3holA1 GLU 373 HA -0.00 0.13 0.86 -0.75 4.29 4.52 3holA1 GLU 373 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 3holA1 GLU 373 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 3holA1 GLU 373 HG2 0.05 0.13 0.08 -0.04 2.34 2.57 3holA1 GLU 373 HG3 0.07 0.01 0.11 -0.04 2.34 2.49 3holA1 ASN 374 H 0.01 0.15 0.17 -0.55 8.53 8.31 3holA1 ASN 374 HA 0.01 0.01 0.39 -0.75 4.76 4.41 3holA1 ASN 374 HB2 0.04 0.08 0.13 -0.04 2.88 3.10 3holA1 ASN 374 HB3 0.01 0.01 0.16 -0.04 2.79 2.94 3holA1 ASN 374 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 3holA1 ASN 374 HD22 0.02 0.02 -0.10 -0.04 7.74 7.64 3holA1 ASN 375 H 0.01 0.03 -0.05 -0.55 8.53 7.98 3holA1 ASN 375 HA 0.21 0.19 0.57 -0.75 4.76 4.98 3holA1 ASN 375 HB2 -0.04 0.01 -0.03 -0.04 2.88 2.77 3holA1 ASN 375 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 3holA1 ASN 375 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 3holA1 ASN 375 HD22 -0.08 -0.01 -0.07 -0.04 7.74 7.54 3holA1 SER 376 H 0.15 0.54 0.46 -0.55 8.46 9.06 3holA1 SER 376 HA -0.04 -0.04 0.83 -0.75 4.49 4.49 3holA1 SER 376 HB2 -0.00 0.12 0.08 -0.04 3.95 4.10 3holA1 SER 376 HB3 -0.00 -0.08 -0.08 -0.04 3.93 3.73 3holA1 LEU 377 H -0.02 0.59 0.41 -0.55 8.37 8.81 3holA1 LEU 377 HA 0.01 0.28 1.16 -0.75 4.35 5.05 3holA1 LEU 377 HB2 -0.05 -0.09 0.04 -0.04 1.64 1.50 3holA1 LEU 377 HB3 -0.07 0.08 0.11 -0.04 1.64 1.73 3holA1 LEU 377 HG -0.04 -0.09 -0.28 -0.04 1.64 1.19 3holA1 LEU 377 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.57 3holA1 LEU 377 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 3holA1 PHE 378 H -0.32 0.56 0.36 -0.55 8.34 8.39 3holA1 PHE 378 HA -0.04 0.26 0.96 -0.75 4.62 5.04 3holA1 PHE 378 HB2 -0.05 0.08 0.02 -0.04 3.15 3.15 3holA1 PHE 378 HB3 -0.05 -0.02 -0.19 -0.04 3.06 2.76 3holA1 PHE 378 HD2 -0.04 0.02 -0.45 -0.04 7.28 6.77 3holA1 PHE 378 HE2 -0.08 0.08 -0.39 -0.04 7.38 6.96 3holA1 PHE 378 HZ -0.10 -0.00 -0.38 -0.04 7.32 6.79 3holA1 LEU 379 H 0.10 0.55 0.31 -0.55 8.37 8.78 3holA1 LEU 379 HA 0.04 0.23 0.80 -0.75 4.35 4.67 3holA1 LEU 379 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.49 3holA1 LEU 379 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 3holA1 LEU 379 HG -0.02 0.16 0.04 -0.04 1.64 1.78 3holA1 LEU 379 HD13 -0.19 -0.01 0.02 -0.04 0.93 0.71 3holA1 LEU 379 HD23 -0.06 -0.03 -0.38 -0.04 0.89 0.38 3holA1 GLN 380 H 0.06 0.78 0.36 -0.55 8.47 9.12 3holA1 GLN 380 HA -0.06 0.32 0.81 -0.75 4.36 4.68 3holA1 GLN 380 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 3holA1 GLN 380 HB3 -0.06 0.01 0.15 -0.04 2.02 2.08 3holA1 GLN 380 HG2 0.01 -0.01 -0.14 -0.04 2.40 2.22 3holA1 GLN 380 HG3 0.15 -0.07 -0.27 -0.04 2.39 2.16 3holA1 GLN 380 HE21 -0.12 0.59 -0.08 -0.04 6.97 7.32 3holA1 GLN 380 HE22 -0.06 0.27 -0.06 -0.04 7.69 7.80 3holA1 GLY 381 H -0.18 0.62 0.37 -0.55 8.43 8.70 3holA1 GLY 381 HA2 -0.52 0.18 0.89 -0.51 4.01 4.05 3holA1 GLY 381 HA3 -1.47 -0.01 0.25 -0.51 4.01 2.27 3holA1 GLU 382 H -0.11 0.65 0.28 -0.55 8.60 8.88 3holA1 GLU 382 HA 0.07 0.20 0.92 -0.75 4.29 4.73 3holA1 GLU 382 HB2 0.21 -0.09 0.33 -0.04 2.09 2.50 3holA1 GLU 382 HB3 0.13 0.08 0.17 -0.04 1.99 2.33 3holA1 GLU 382 HG2 0.05 0.18 -0.06 -0.04 2.34 2.47 3holA1 GLU 382 HG3 0.01 -0.12 -0.12 -0.04 2.34 2.07 3holA1 ARG 383 H 0.16 0.52 0.07 -0.55 8.46 8.66 3holA1 ARG 383 HA 0.32 0.09 0.26 -0.75 4.34 4.26 3holA1 ARG 383 HB2 0.09 0.01 -0.04 -0.04 1.90 1.92 3holA1 ARG 383 HB3 0.07 0.14 -0.09 -0.04 1.80 1.88 3holA1 ARG 383 HG2 0.19 -0.11 -0.40 -0.04 1.67 1.31 3holA1 ARG 383 HG3 0.07 -0.08 -0.45 -0.04 1.67 1.17 3holA1 ARG 383 HD2 0.01 0.13 -0.01 -0.04 3.22 3.31 3holA1 ARG 383 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 3holA1 THR 384 H 0.08 0.68 0.33 -0.55 8.28 8.82 3holA1 THR 384 HA 0.00 -0.00 0.43 -0.75 4.39 4.07 3holA1 THR 384 HB 0.03 -0.04 -0.04 -0.04 4.32 4.23 3holA1 THR 384 HG23 -0.06 0.08 -0.33 -0.04 1.22 0.87 3holA1 ALA 385 H -0.01 0.08 0.13 -0.55 8.40 8.06 3holA1 ALA 385 HA 0.01 0.11 0.55 -0.75 4.34 4.25 3holA1 ALA 385 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3holA1 THR 386 H -0.00 0.17 0.20 -0.55 8.28 8.10 3holA1 THR 386 HA -0.02 0.12 0.21 -0.75 4.39 3.94 3holA1 THR 386 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3holA1 THR 386 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 3holA1 ASP 387 H -0.01 0.04 -0.25 -0.55 8.40 7.63 3holA1 ASP 387 HA -0.03 0.11 0.41 -0.75 4.63 4.37 3holA1 ASP 387 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 3holA1 ASP 387 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 3holA1 LYS 388 H -0.04 0.34 -0.49 -0.55 8.42 7.67 3holA1 LYS 388 HA -0.07 0.11 0.74 -0.75 4.32 4.35 3holA1 LYS 388 HB2 -0.06 0.03 0.02 -0.04 1.87 1.83 3holA1 LYS 388 HB3 -0.07 0.17 0.21 -0.04 1.79 2.06 3holA1 LYS 388 HG2 -0.03 -0.14 -0.05 -0.04 1.46 1.20 3holA1 LYS 388 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 3holA1 LYS 388 HD2 -0.04 0.04 0.04 -0.04 1.69 1.69 3holA1 LYS 388 HD3 -0.03 0.02 -0.21 -0.04 1.68 1.42 3holA1 LYS 388 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 3holA1 LYS 388 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3holA1 MET 389 H -0.10 0.29 -0.31 -0.55 8.47 7.81 3holA1 MET 389 HA -0.28 0.03 0.35 -0.75 4.52 3.86 3holA1 MET 389 HB2 -0.13 0.05 0.04 -0.04 2.15 2.06 3holA1 MET 389 HB3 -0.27 0.08 -0.08 -0.04 2.03 1.72 3holA1 MET 389 HG2 -0.07 -0.02 -0.17 -0.04 2.63 2.32 3holA1 MET 389 HG3 -0.07 0.01 -0.32 -0.04 2.56 2.14 3holA1 MET 389 HE3 -0.51 0.05 -0.03 -0.04 2.10 1.58 3holA1 PRO 390 HA -0.22 -0.01 0.45 -0.51 4.44 4.15 3holA1 PRO 390 HB2 -0.95 -0.04 0.02 -0.04 2.28 1.27 3holA1 PRO 390 HB3 -0.24 0.02 0.14 -0.04 2.02 1.90 3holA1 PRO 390 HG2 -1.05 -0.00 0.06 -0.04 2.03 1.00 3holA1 PRO 390 HG3 -0.41 0.08 0.10 -0.04 2.03 1.76 3holA1 PRO 390 HD2 -1.26 0.03 0.13 -0.04 3.68 2.54 3holA1 PRO 390 HD3 -0.48 0.20 0.12 -0.04 3.65 3.45 3holA1 LYS 391 H -0.08 0.08 0.18 -0.55 8.42 8.04 3holA1 LYS 391 HA -0.04 0.23 0.66 -0.75 4.32 4.41 3holA1 LYS 391 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.85 3holA1 LYS 391 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 3holA1 LYS 391 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 3holA1 LYS 391 HG3 -0.06 0.18 -0.03 -0.04 1.46 1.50 3holA1 LYS 391 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 3holA1 LYS 391 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.60 3holA1 LYS 391 HE2 -0.04 0.11 0.01 -0.04 2.99 3.04 3holA1 LYS 391 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 3holA1 GLY 392 H 0.02 0.19 -0.10 -0.55 8.43 8.00 3holA1 GLY 392 HA2 0.13 0.03 0.25 -0.51 4.01 3.92 3holA1 GLY 392 HA3 0.07 0.02 0.30 -0.51 4.01 3.89 3holA1 GLY 393 H 0.09 0.06 0.14 -0.55 8.43 8.16 3holA1 GLY 393 HA2 -0.01 0.02 0.40 -0.51 4.01 3.90 3holA1 GLY 393 HA3 0.14 0.26 0.77 -0.51 4.01 4.67 3holA1 ASN 394 H -0.30 0.22 0.22 -0.55 8.53 8.13 3holA1 ASN 394 HA -0.03 0.32 1.11 -0.75 4.76 5.41 3holA1 ASN 394 HB2 -0.08 -0.09 0.10 -0.04 2.88 2.77 3holA1 ASN 394 HB3 -0.09 0.02 0.02 -0.04 2.79 2.71 3holA1 ASN 394 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.95 3holA1 ASN 394 HD22 -0.02 -0.11 -0.11 -0.04 7.74 7.46 3holA1 TYR 395 H 0.12 0.68 0.40 -0.55 8.29 8.93 3holA1 TYR 395 HA 0.03 0.18 1.02 -0.75 4.56 5.03 3holA1 TYR 395 HB2 0.19 -0.01 -0.04 -0.04 3.06 3.16 3holA1 TYR 395 HB3 -0.08 0.06 0.12 -0.04 2.98 3.04 3holA1 TYR 395 HD2 0.13 0.04 -0.10 -0.04 7.15 7.18 3holA1 TYR 395 HE2 0.17 0.04 -0.01 -0.04 6.85 7.02 3holA1 LYS 396 H 0.04 0.19 0.24 -0.55 8.42 8.34 3holA1 LYS 396 HA 0.03 0.31 1.01 -0.75 4.32 4.92 3holA1 LYS 396 HB2 -0.40 -0.04 0.07 -0.04 1.87 1.46 3holA1 LYS 396 HB3 -0.52 -0.06 0.06 -0.04 1.79 1.23 3holA1 LYS 396 HG2 -0.98 -0.05 -0.08 -0.04 1.46 0.31 3holA1 LYS 396 HG3 -0.25 0.09 -0.12 -0.04 1.46 1.13 3holA1 LYS 396 HD2 -0.06 0.18 0.01 -0.04 1.69 1.77 3holA1 LYS 396 HD3 -0.12 -0.07 -0.01 -0.04 1.68 1.44 3holA1 LYS 396 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 3holA1 LYS 396 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.81 3holA1 TYR 397 H 0.30 0.67 0.32 -0.55 8.29 9.03 3holA1 TYR 397 HA 0.08 0.32 0.80 -0.75 4.56 5.00 3holA1 TYR 397 HB2 0.19 -0.06 -0.13 -0.04 3.06 3.02 3holA1 TYR 397 HB3 0.15 -0.05 -0.41 -0.04 2.98 2.63 3holA1 TYR 397 HD2 0.10 0.01 -0.54 -0.04 7.15 6.67 3holA1 TYR 397 HE2 0.12 -0.03 -0.34 -0.04 6.85 6.56 3holA1 ILE 398 H 0.19 0.67 0.21 -0.55 8.25 8.77 3holA1 ILE 398 HA 0.17 0.30 1.02 -0.75 4.18 4.92 3holA1 ILE 398 HB 0.10 -0.03 0.06 -0.04 1.89 1.99 3holA1 ILE 398 HG12 -0.05 -0.09 -0.40 -0.04 1.49 0.91 3holA1 ILE 398 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.06 3holA1 ILE 398 HG23 0.10 0.02 -0.03 -0.04 0.93 0.98 3holA1 ILE 398 HD13 -0.01 0.05 0.03 -0.04 0.88 0.91 3holA1 GLY 399 H 0.23 0.54 0.26 -0.55 8.43 8.92 3holA1 GLY 399 HA2 0.31 0.04 0.61 -0.51 4.01 4.46 3holA1 GLY 399 HA3 0.36 0.24 0.65 -0.51 4.01 4.75 3holA1 THR 400 H 0.47 0.36 0.32 -0.55 8.28 8.89 3holA1 THR 400 HA 0.51 0.28 0.82 -0.75 4.39 5.25 3holA1 THR 400 HB 0.42 0.12 -0.11 -0.04 4.32 4.71 3holA1 THR 400 HG23 0.65 -0.03 -0.05 -0.04 1.22 1.74 3holA1 TRP 401 H 0.59 0.30 0.22 -0.55 7.97 8.54 3holA1 TRP 401 HA -0.07 0.14 0.76 -0.75 4.62 4.70 3holA1 TRP 401 HB2 0.08 0.14 0.05 -0.04 3.23 3.46 3holA1 TRP 401 HB3 0.16 0.04 -0.23 -0.04 3.23 3.16 3holA1 TRP 401 HD1 0.27 0.09 -0.24 -0.04 7.22 7.31 3holA1 TRP 401 HE1 0.40 0.40 -0.07 -0.04 10.20 10.89 3holA1 TRP 401 HE3 0.09 0.05 -0.24 -0.04 7.59 7.44 3holA1 TRP 401 HZ2 0.53 0.01 -0.52 -0.04 7.44 7.42 3holA1 TRP 401 HZ3 0.23 0.01 -0.25 -0.04 7.13 7.08 3holA1 TRP 401 HH2 0.60 -0.01 -0.29 -0.04 7.19 7.46 3holA1 ASP 402 H 0.12 0.66 0.37 -0.55 8.40 9.01 3holA1 ASP 402 HA -0.27 0.27 0.61 -0.75 4.63 4.48 3holA1 ASP 402 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 3holA1 ASP 402 HB3 -0.05 0.04 0.07 -0.04 2.70 2.72 3holA1 ALA 403 H -0.33 0.54 0.39 -0.55 8.40 8.45 3holA1 ALA 403 HA -0.04 0.25 0.91 -0.75 4.34 4.70 3holA1 ALA 403 HB3 -0.11 0.00 -0.11 -0.04 1.41 1.15 3holA1 GLN 404 H 0.13 0.59 0.40 -0.55 8.47 9.05 3holA1 GLN 404 HA 0.19 0.28 0.81 -0.75 4.36 4.89 3holA1 GLN 404 HB2 0.03 -0.03 0.03 -0.04 2.15 2.14 3holA1 GLN 404 HB3 0.15 -0.05 0.13 -0.04 2.02 2.22 3holA1 GLN 404 HG2 0.27 0.04 -0.11 -0.04 2.40 2.57 3holA1 GLN 404 HG3 0.11 0.02 0.10 -0.04 2.39 2.58 3holA1 GLN 404 HE21 0.09 0.07 -0.02 -0.04 6.97 7.07 3holA1 GLN 404 HE22 0.38 -0.00 -0.11 -0.04 7.69 7.91 3holA1 VAL 405 H 0.54 0.69 0.34 -0.55 8.24 9.26 3holA1 VAL 405 HA 0.34 0.33 1.08 -0.75 4.13 5.12 3holA1 VAL 405 HB 0.47 -0.07 0.03 -0.04 2.12 2.51 3holA1 VAL 405 HG13 0.29 0.02 -0.08 -0.04 0.97 1.16 3holA1 VAL 405 HG23 0.63 -0.02 -0.23 -0.04 0.95 1.29 3holA1 SER 406 H 0.15 0.65 0.35 -0.55 8.46 9.07 3holA1 SER 406 HA 0.14 0.25 1.13 -0.75 4.49 5.26 3holA1 SER 406 HB2 0.06 -0.04 0.05 -0.04 3.95 3.98 3holA1 SER 406 HB3 0.10 0.11 -0.00 -0.04 3.93 4.10 3holA1 LYS 407 H 0.01 0.61 0.13 -0.55 8.42 8.62 3holA1 LYS 407 HA -0.06 0.16 0.59 -0.75 4.32 4.25 3holA1 LYS 407 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 3holA1 LYS 407 HB3 -0.14 -0.35 0.28 -0.04 1.79 1.53 3holA1 LYS 407 HG2 -0.09 0.09 0.16 -0.04 1.46 1.59 3holA1 LYS 407 HG3 -0.14 0.01 -0.04 -0.04 1.46 1.24 3holA1 LYS 407 HD2 -0.12 -0.09 0.03 -0.04 1.69 1.47 3holA1 LYS 407 HD3 -0.11 0.09 -0.14 -0.04 1.68 1.48 3holA1 LYS 407 HE2 -0.18 0.22 -0.08 -0.04 2.99 2.91 3holA1 LYS 407 HE3 -0.13 -0.02 -0.08 -0.04 2.99 2.72 3holA1 GLU 408 H -0.24 0.13 0.17 -0.55 8.60 8.11 3holA1 GLU 408 HA -0.22 0.15 0.71 -0.75 4.29 4.18 3holA1 GLU 408 HB2 -1.18 -0.06 0.11 -0.04 2.09 0.91 3holA1 GLU 408 HB3 -0.90 0.02 0.08 -0.04 1.99 1.14 3holA1 GLU 408 HG2 -0.69 0.02 0.06 -0.04 2.34 1.68 3holA1 GLU 408 HG3 -0.32 0.05 0.07 -0.04 2.34 2.10 3holA1 ASN 409 H -0.10 -0.02 -0.03 -0.55 8.53 7.83 3holA1 ASN 409 HA 0.03 0.22 0.78 -0.75 4.76 5.04 3holA1 ASN 409 HB2 0.07 -0.11 -0.02 -0.04 2.88 2.79 3holA1 ASN 409 HB3 0.12 0.18 -0.03 -0.04 2.79 3.03 3holA1 ASN 409 HD21 0.26 -0.01 -0.01 -0.04 7.03 7.23 3holA1 ASN 409 HD22 0.20 -0.10 -0.05 -0.04 7.74 7.74 3holA1 ASN 410 H 0.10 0.15 0.18 -0.55 8.53 8.40 3holA1 ASN 410 HA 0.17 0.30 1.09 -0.75 4.76 5.57 3holA1 ASN 410 HB2 0.07 -0.05 0.08 -0.04 2.88 2.94 3holA1 ASN 410 HB3 0.11 0.03 0.05 -0.04 2.79 2.94 3holA1 ASN 410 HD21 0.05 0.03 -0.04 -0.04 7.03 7.02 3holA1 ASN 410 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 3holA1 TRP 411 H 0.35 0.55 0.39 -0.55 7.97 8.70 3holA1 TRP 411 HA 0.09 0.11 0.80 -0.75 4.62 4.87 3holA1 TRP 411 HB2 0.18 0.12 -0.02 -0.04 3.23 3.46 3holA1 TRP 411 HB3 0.23 -0.03 0.07 -0.04 3.23 3.46 3holA1 TRP 411 HD1 0.21 0.16 0.12 -0.04 7.22 7.67 3holA1 TRP 411 HE1 0.18 -0.03 0.01 -0.04 10.20 10.32 3holA1 TRP 411 HE3 0.20 -0.14 -0.44 -0.04 7.59 7.18 3holA1 TRP 411 HZ2 0.20 -0.09 -0.04 -0.04 7.44 7.47 3holA1 TRP 411 HZ3 -0.08 -0.05 -0.34 -0.04 7.13 6.63 3holA1 TRP 411 HH2 0.09 0.01 -0.25 -0.04 7.19 7.00 3holA1 VAL 412 H -0.79 0.24 0.22 -0.55 8.24 7.36 3holA1 VAL 412 HA -0.33 0.26 1.04 -0.75 4.13 4.35 3holA1 VAL 412 HB -0.35 0.14 0.14 -0.04 2.12 2.01 3holA1 VAL 412 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.67 3holA1 VAL 412 HG23 -0.35 -0.03 -0.08 -0.04 0.95 0.46 3holA1 ALA 413 H -0.71 0.51 0.28 -0.55 8.40 7.94 3holA1 ALA 413 HA -1.78 0.11 0.78 -0.75 4.34 2.70 3holA1 ALA 413 HB3 -1.39 0.01 -0.06 -0.04 1.41 -0.08 3holA1 THR 414 H -1.85 0.20 0.11 -0.55 8.28 6.19 3holA1 THR 414 HA -0.31 0.12 1.05 -0.75 4.39 4.50 3holA1 THR 414 HB -0.26 -0.03 0.13 -0.04 4.32 4.12 3holA1 THR 414 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.07 3holA1 ALA 415 H -0.02 0.08 0.14 -0.55 8.40 8.05 3holA1 ALA 415 HA 0.25 0.02 0.36 -0.75 4.34 4.22 3holA1 ALA 415 HB3 0.22 -0.00 -0.04 -0.04 1.41 1.54 3holA1 ASP 416 H 0.35 0.26 0.28 -0.55 8.40 8.75 3holA1 ASP 416 HA 0.21 0.12 0.66 -0.75 4.63 4.86 3holA1 ASP 416 HB2 0.08 -0.10 0.21 -0.04 2.71 2.86 3holA1 ASP 416 HB3 0.19 0.26 -0.10 -0.04 2.70 3.01 3holA1 ASP 417 H -0.21 0.14 0.15 -0.55 8.40 7.93 3holA1 ASP 417 HA -0.43 0.32 0.91 -0.75 4.63 4.67 3holA1 ASP 417 HB2 -0.61 0.06 0.19 -0.04 2.71 2.30 3holA1 ASP 417 HB3 -2.31 -0.01 -0.02 -0.04 2.70 0.32 3holA1 ASP 418 H -0.06 0.05 -0.07 -0.55 8.40 7.78 3holA1 ASP 418 HA -0.05 0.16 0.75 -0.75 4.63 4.74 3holA1 ASP 418 HB2 -0.03 0.08 0.13 -0.04 2.71 2.84 3holA1 ASP 418 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.81 3holA1 ARG 419 H -0.03 0.35 0.14 -0.55 8.46 8.37 3holA1 ARG 419 HA 0.01 0.12 0.23 -0.75 4.34 3.96 3holA1 ARG 419 HB2 0.00 0.01 0.08 -0.04 1.90 1.96 3holA1 ARG 419 HB3 0.02 0.06 0.09 -0.04 1.80 1.94 3holA1 ARG 419 HG2 0.05 0.02 -0.06 -0.04 1.67 1.64 3holA1 ARG 419 HG3 -0.02 0.12 -0.03 -0.04 1.67 1.69 3holA1 ARG 419 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 3holA1 ARG 419 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 3holA1 LYS 420 H -0.03 -0.14 -0.43 -0.55 8.42 7.26 3holA1 LYS 420 HA -0.06 0.27 0.76 -0.75 4.32 4.54 3holA1 LYS 420 HB2 -0.03 -0.11 0.07 -0.04 1.87 1.76 3holA1 LYS 420 HB3 -0.04 0.06 0.01 -0.04 1.79 1.79 3holA1 LYS 420 HG2 -0.02 0.14 -0.05 -0.04 1.46 1.48 3holA1 LYS 420 HG3 -0.02 -0.10 -0.05 -0.04 1.46 1.25 3holA1 LYS 420 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.59 3holA1 LYS 420 HD3 -0.02 0.04 0.00 -0.04 1.68 1.67 3holA1 LYS 420 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3holA1 LYS 420 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3holA1 ALA 421 H -0.04 -0.12 -0.01 -0.55 8.40 7.68 3holA1 ALA 421 HA -0.07 0.36 0.98 -0.75 4.34 4.85 3holA1 ALA 421 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 3holA1 GLY 422 H -0.03 0.47 0.04 -0.55 8.43 8.36 3holA1 GLY 422 HA2 -0.14 0.05 0.44 -0.51 4.01 3.85 3holA1 GLY 422 HA3 0.01 -0.06 0.37 -0.51 4.01 3.81 3holA1 TYR 423 H 0.19 0.07 0.06 -0.55 8.29 8.06 3holA1 TYR 423 HA 0.41 0.31 0.49 -0.75 4.56 5.01 3holA1 TYR 423 HB2 0.14 -0.06 0.20 -0.04 3.06 3.30 3holA1 TYR 423 HB3 0.11 0.03 0.12 -0.04 2.98 3.20 3holA1 TYR 423 HD2 0.02 0.17 0.15 -0.04 7.15 7.45 3holA1 TYR 423 HE2 -0.22 0.08 0.16 -0.04 6.85 6.82 3holA1 ARG 424 H 0.33 0.41 -0.15 -0.55 8.46 8.50 3holA1 ARG 424 HA 0.26 0.18 0.45 -0.75 4.34 4.48 3holA1 ARG 424 HB2 0.05 -0.04 -0.09 -0.04 1.90 1.78 3holA1 ARG 424 HB3 0.05 0.06 -0.11 -0.04 1.80 1.76 3holA1 ARG 424 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.50 3holA1 ARG 424 HG3 0.05 -0.16 -0.39 -0.04 1.67 1.12 3holA1 ARG 424 HD2 -0.41 -0.02 -0.16 -0.04 3.22 2.59 3holA1 ARG 424 HD3 -0.15 0.05 -0.51 -0.04 3.22 2.57 3holA1 THR 425 H 0.20 0.61 0.23 -0.55 8.28 8.77 3holA1 THR 425 HA -0.15 0.35 0.77 -0.75 4.39 4.60 3holA1 THR 425 HB -0.24 0.01 -0.09 -0.04 4.32 3.96 3holA1 THR 425 HG23 -0.16 -0.03 -0.35 -0.04 1.22 0.64 3holA1 GLU 426 H -0.55 0.55 0.30 -0.55 8.60 8.35 3holA1 GLU 426 HA -0.03 0.33 0.92 -0.75 4.29 4.75 3holA1 GLU 426 HB2 -0.09 -0.07 -0.02 -0.04 2.09 1.86 3holA1 GLU 426 HB3 -0.06 0.01 0.02 -0.04 1.99 1.92 3holA1 GLU 426 HG2 -0.00 0.08 -0.07 -0.04 2.34 2.31 3holA1 GLU 426 HG3 0.06 -0.10 -0.56 -0.04 2.34 1.69 3holA1 PHE 427 H 0.12 0.61 0.33 -0.55 8.34 8.85 3holA1 PHE 427 HA -0.10 0.27 1.02 -0.75 4.62 5.06 3holA1 PHE 427 HB2 -0.04 -0.10 -0.10 -0.04 3.15 2.87 3holA1 PHE 427 HB3 -0.18 0.10 -0.11 -0.04 3.06 2.83 3holA1 PHE 427 HD2 -0.13 0.05 -0.45 -0.04 7.28 6.71 3holA1 PHE 427 HE2 -0.31 -0.01 -0.42 -0.04 7.38 6.60 3holA1 PHE 427 HZ -0.98 -0.02 -0.36 -0.04 7.32 5.92 3holA1 ASP 428 H 0.02 0.45 0.25 -0.55 8.40 8.57 3holA1 ASP 428 HA 0.06 0.25 0.99 -0.75 4.63 5.17 3holA1 ASP 428 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 3holA1 ASP 428 HB3 0.00 0.00 -0.03 -0.04 2.70 2.64 3holA1 VAL 429 H 0.07 0.70 0.29 -0.55 8.24 8.75 3holA1 VAL 429 HA -0.13 0.25 1.00 -0.75 4.13 4.50 3holA1 VAL 429 HB 0.10 -0.03 0.01 -0.04 2.12 2.17 3holA1 VAL 429 HG13 -0.90 0.00 -0.27 -0.04 0.97 -0.24 3holA1 VAL 429 HG23 -0.20 -0.00 -0.34 -0.04 0.95 0.37 3holA1 ASP 430 H -0.14 0.98 0.24 -0.55 8.40 8.93 3holA1 ASP 430 HA -0.05 0.19 1.01 -0.75 4.63 5.02 3holA1 ASP 430 HB2 -0.03 0.02 -0.05 -0.04 2.71 2.61 3holA1 ASP 430 HB3 -0.04 0.05 0.17 -0.04 2.70 2.84 3holA1 PHE 431 H -0.01 0.49 0.01 -0.55 8.34 8.28 3holA1 PHE 431 HA -0.03 0.09 0.44 -0.75 4.62 4.37 3holA1 PHE 431 HB2 0.06 -0.03 -0.27 -0.04 3.15 2.86 3holA1 PHE 431 HB3 -0.03 0.19 -0.29 -0.04 3.06 2.90 3holA1 PHE 431 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 3holA1 PHE 431 HE2 -0.74 -0.01 -0.10 -0.04 7.38 6.49 3holA1 PHE 431 HZ -0.33 0.08 -0.06 -0.04 7.32 6.97 3holA1 GLY 432 H 0.13 0.09 -0.11 -0.55 8.43 7.99 3holA1 GLY 432 HA2 0.07 0.27 0.50 -0.51 4.01 4.33 3holA1 GLY 432 HA3 0.05 -0.08 0.33 -0.51 4.01 3.81 3holA1 ASN 433 H 0.03 0.01 -0.20 -0.55 8.53 7.82 3holA1 ASN 433 HA 0.02 0.22 0.74 -0.75 4.76 4.98 3holA1 ASN 433 HB2 0.01 -0.03 0.02 -0.04 2.88 2.83 3holA1 ASN 433 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 3holA1 ASN 433 HD21 0.01 0.00 -0.04 -0.04 7.03 6.95 3holA1 ASN 433 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3holA1 LYS 434 H 0.05 0.17 -0.50 -0.55 8.42 7.58 3holA1 LYS 434 HA 0.06 0.06 0.34 -0.75 4.32 4.02 3holA1 LYS 434 HB2 0.03 0.06 -0.38 -0.04 1.87 1.55 3holA1 LYS 434 HB3 0.05 -0.10 0.40 -0.04 1.79 2.10 3holA1 LYS 434 HG2 0.04 -0.08 0.10 -0.04 1.46 1.49 3holA1 LYS 434 HG3 0.07 0.03 0.10 -0.04 1.46 1.62 3holA1 LYS 434 HD2 0.07 0.30 0.02 -0.04 1.69 2.04 3holA1 LYS 434 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3holA1 LYS 434 HE2 0.03 -0.13 0.05 -0.04 2.99 2.90 3holA1 LYS 434 HE3 0.05 -0.02 0.03 -0.04 2.99 3.00 3holA1 ASN 435 H -0.03 0.53 0.11 -0.55 8.53 8.59 3holA1 ASN 435 HA -0.00 0.31 1.10 -0.75 4.76 5.42 3holA1 ASN 435 HB2 -0.02 -0.15 -0.01 -0.04 2.88 2.66 3holA1 ASN 435 HB3 -0.02 0.00 -0.10 -0.04 2.79 2.62 3holA1 ASN 435 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 3holA1 ASN 435 HD22 -0.01 -0.12 -0.08 -0.04 7.74 7.49 3holA1 LEU 436 H -0.04 0.63 0.25 -0.55 8.37 8.66 3holA1 LEU 436 HA -0.10 0.25 0.93 -0.75 4.35 4.67 3holA1 LEU 436 HB2 -0.17 -0.01 -0.31 -0.04 1.64 1.11 3holA1 LEU 436 HB3 -0.20 -0.02 -0.22 -0.04 1.64 1.15 3holA1 LEU 436 HG -0.22 0.09 -0.17 -0.04 1.64 1.30 3holA1 LEU 436 HD13 -1.04 -0.02 -0.33 -0.04 0.93 -0.50 3holA1 LEU 436 HD23 -0.30 -0.03 -0.57 -0.04 0.89 -0.04 3holA1 SER 437 H -0.04 0.56 0.33 -0.55 8.46 8.77 3holA1 SER 437 HA -0.06 0.28 0.61 -0.75 4.49 4.57 3holA1 SER 437 HB2 -0.07 0.06 0.23 -0.04 3.95 4.13 3holA1 SER 437 HB3 -0.05 0.01 0.06 -0.04 3.93 3.92 3holA1 GLY 438 H -0.13 0.48 0.37 -0.55 8.43 8.60 3holA1 GLY 438 HA2 -0.42 0.25 1.07 -0.51 4.01 4.39 3holA1 GLY 438 HA3 -0.44 -0.02 0.21 -0.51 4.01 3.25 3holA1 LYS 439 H -0.77 0.67 0.35 -0.55 8.42 8.12 3holA1 LYS 439 HA -0.42 0.24 0.97 -0.75 4.32 4.36 3holA1 LYS 439 HB2 -0.15 -0.04 0.05 -0.04 1.87 1.68 3holA1 LYS 439 HB3 -0.55 0.02 -0.06 -0.04 1.79 1.16 3holA1 LYS 439 HG2 -0.22 0.05 -0.05 -0.04 1.46 1.19 3holA1 LYS 439 HG3 -0.19 -0.07 -0.45 -0.04 1.46 0.70 3holA1 LYS 439 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.49 3holA1 LYS 439 HD3 0.15 0.03 -0.09 -0.04 1.68 1.73 3holA1 LYS 439 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 3holA1 LYS 439 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3holA1 LEU 440 H -0.53 0.68 0.25 -0.55 8.37 8.22 3holA1 LEU 440 HA -0.58 0.32 1.05 -0.75 4.35 4.38 3holA1 LEU 440 HB2 -0.84 -0.09 -0.05 -0.04 1.64 0.62 3holA1 LEU 440 HB3 -2.48 0.03 -0.14 -0.04 1.64 -0.99 3holA1 LEU 440 HG -0.75 0.09 -0.39 -0.04 1.64 0.55 3holA1 LEU 440 HD13 -0.43 -0.01 -0.44 -0.04 0.93 0.01 3holA1 LEU 440 HD23 -0.73 -0.01 -0.29 -0.04 0.89 -0.17 3holA1 PHE 441 H 0.19 0.68 0.18 -0.55 8.34 8.84 3holA1 PHE 441 HA 0.10 -0.07 0.65 -0.75 4.62 4.55 3holA1 PHE 441 HB2 0.14 -0.08 0.05 -0.04 3.15 3.23 3holA1 PHE 441 HB3 0.11 0.27 -0.06 -0.04 3.06 3.34 3holA1 PHE 441 HD2 -0.03 0.08 -0.41 -0.04 7.28 6.88 3holA1 PHE 441 HE2 -0.08 0.06 -0.31 -0.04 7.38 7.01 3holA1 PHE 441 HZ -0.06 -0.01 -0.12 -0.04 7.32 7.08 3holA1 ASP 442 H 0.31 0.11 0.16 -0.55 8.40 8.43 3holA1 ASP 442 HA 0.69 0.06 0.72 -0.75 4.63 5.35 3holA1 ASP 442 HB2 0.41 -0.04 0.09 -0.04 2.71 3.14 3holA1 ASP 442 HB3 0.25 0.03 0.02 -0.04 2.70 2.96 3holA1 LYS 443 H -0.41 0.05 0.11 -0.55 8.42 7.61 3holA1 LYS 443 HA -0.25 0.35 0.48 -0.75 4.32 4.14 3holA1 LYS 443 HB2 -0.51 -0.07 0.13 -0.04 1.87 1.38 3holA1 LYS 443 HB3 -1.06 -0.07 0.16 -0.04 1.79 0.78 3holA1 LYS 443 HG2 -0.11 -0.03 -0.05 -0.04 1.46 1.24 3holA1 LYS 443 HG3 -0.12 0.07 -0.11 -0.04 1.46 1.26 3holA1 LYS 443 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 3holA1 LYS 443 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.60 3holA1 LYS 443 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.89 3holA1 LYS 443 HE3 -0.09 -0.06 0.03 -0.04 2.99 2.84 3holA1 ASN 444 H -0.07 0.76 0.37 -0.55 8.53 9.05 3holA1 ASN 444 HA -0.02 0.01 0.36 -0.75 4.76 4.35 3holA1 ASN 444 HB2 0.01 0.14 -0.02 -0.04 2.88 2.97 3holA1 ASN 444 HB3 0.01 -0.04 0.17 -0.04 2.79 2.89 3holA1 ASN 444 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 3holA1 ASN 444 HD22 -0.00 0.03 -0.11 -0.04 7.74 7.62 3holA1 GLY 445 H 0.07 0.41 -0.47 -0.55 8.43 7.91 3holA1 GLY 445 HA2 0.10 -0.03 0.33 -0.51 4.01 3.90 3holA1 GLY 445 HA3 0.18 -0.02 0.18 -0.51 4.01 3.84 3holA1 VAL 446 H 0.08 0.06 0.19 -0.55 8.24 8.01 3holA1 VAL 446 HA 0.05 0.14 0.61 -0.75 4.13 4.18 3holA1 VAL 446 HB 0.05 -0.09 0.14 -0.04 2.12 2.18 3holA1 VAL 446 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 3holA1 VAL 446 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 3holA1 ASN 447 H 0.08 0.03 0.07 -0.55 8.53 8.16 3holA1 ASN 447 HA 0.15 0.23 0.80 -0.75 4.76 5.19 3holA1 ASN 447 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.80 3holA1 ASN 447 HB3 -0.04 0.08 0.02 -0.04 2.79 2.82 3holA1 ASN 447 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 3holA1 ASN 447 HD22 0.05 0.10 -0.02 -0.04 7.74 7.83 3holA1 PRO 448 HA -0.78 0.01 0.35 -0.51 4.44 3.51 3holA1 PRO 448 HB2 -0.63 0.15 -0.02 -0.04 2.28 1.73 3holA1 PRO 448 HB3 -1.72 -0.02 -0.15 -0.04 2.02 0.09 3holA1 PRO 448 HG2 -0.32 -0.00 -0.08 -0.04 2.03 1.59 3holA1 PRO 448 HG3 -0.40 0.03 -0.00 -0.04 2.03 1.62 3holA1 PRO 448 HD2 -0.13 0.04 0.14 -0.04 3.68 3.69 3holA1 PRO 448 HD3 -0.15 0.18 0.07 -0.04 3.65 3.71 3holA1 VAL 449 H -0.31 0.22 0.33 -0.55 8.24 7.93 3holA1 VAL 449 HA -0.46 0.09 0.59 -0.75 4.13 3.60 3holA1 VAL 449 HB -1.79 -0.02 -0.05 -0.04 2.12 0.22 3holA1 VAL 449 HG13 -0.77 -0.02 -0.01 -0.04 0.97 0.13 3holA1 VAL 449 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 3holA1 PHE 450 H -0.25 0.38 0.09 -0.55 8.34 8.00 3holA1 PHE 450 HA -0.14 0.36 0.90 -0.75 4.62 4.98 3holA1 PHE 450 HB2 -0.29 -0.09 -0.10 -0.04 3.15 2.62 3holA1 PHE 450 HB3 -0.29 0.06 -0.16 -0.04 3.06 2.62 3holA1 PHE 450 HD2 0.05 -0.00 -0.31 -0.04 7.28 6.98 3holA1 PHE 450 HE2 0.16 -0.04 -0.27 -0.04 7.38 7.19 3holA1 PHE 450 HZ 0.02 0.00 -0.23 -0.04 7.32 7.07 3holA1 THR 451 H -0.06 0.60 0.25 -0.55 8.28 8.53 3holA1 THR 451 HA -0.23 0.25 0.86 -0.75 4.39 4.52 3holA1 THR 451 HB -0.14 0.06 0.13 -0.04 4.32 4.33 3holA1 THR 451 HG23 -0.17 -0.01 -0.11 -0.04 1.22 0.88 3holA1 VAL 452 H -0.18 0.48 0.25 -0.55 8.24 8.24 3holA1 VAL 452 HA -0.14 0.36 0.97 -0.75 4.13 4.56 3holA1 VAL 452 HB -0.11 -0.10 -0.14 -0.04 2.12 1.73 3holA1 VAL 452 HG13 0.02 0.01 -0.45 -0.04 0.97 0.51 3holA1 VAL 452 HG23 -0.26 -0.01 -0.45 -0.04 0.95 0.19 3holA1 ASP 453 H -0.06 0.51 0.21 -0.55 8.40 8.52 3holA1 ASP 453 HA -0.04 0.31 0.95 -0.75 4.63 5.09 3holA1 ASP 453 HB2 -0.05 0.01 -0.02 -0.04 2.71 2.61 3holA1 ASP 453 HB3 -0.04 -0.06 0.09 -0.04 2.70 2.65 3holA1 PRO 454 HA 0.04 0.11 0.86 -0.51 4.44 4.94 3holA1 PRO 454 HB2 0.19 0.09 -0.18 -0.04 2.28 2.33 3holA1 PRO 454 HB3 0.12 -0.16 -0.70 -0.04 2.02 1.24 3holA1 PRO 454 HG2 -0.04 0.02 -0.36 -0.04 2.03 1.61 3holA1 PRO 454 HG3 0.10 -0.05 -0.49 -0.04 2.03 1.55 3holA1 PRO 454 HD2 -0.05 1.12 0.22 -0.04 3.68 4.93 3holA1 PRO 454 HD3 -0.03 -0.04 -0.38 -0.04 3.65 3.17 3holA1 LYS 455 H 0.08 0.50 0.40 -0.55 8.42 8.85 3holA1 LYS 455 HA 0.05 0.32 1.11 -0.75 4.32 5.04 3holA1 LYS 455 HB2 0.05 -0.07 0.12 -0.04 1.87 1.93 3holA1 LYS 455 HB3 0.05 0.12 0.07 -0.04 1.79 1.99 3holA1 LYS 455 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 3holA1 LYS 455 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 3holA1 LYS 455 HD2 0.02 0.09 0.07 -0.04 1.69 1.82 3holA1 LYS 455 HD3 0.02 -0.09 0.00 -0.04 1.68 1.56 3holA1 LYS 455 HE2 0.03 -0.11 0.08 -0.04 2.99 2.95 3holA1 LYS 455 HE3 0.03 0.32 0.28 -0.04 2.99 3.58 3holA1 ILE 456 H 0.08 0.62 0.19 -0.55 8.25 8.60 3holA1 ILE 456 HA 0.25 0.15 0.81 -0.75 4.18 4.63 3holA1 ILE 456 HB 0.10 -0.06 0.05 -0.04 1.89 1.93 3holA1 ILE 456 HG12 0.35 -0.00 -0.33 -0.04 1.49 1.47 3holA1 ILE 456 HG13 0.08 -0.06 -0.51 -0.04 1.21 0.69 3holA1 ILE 456 HG23 0.19 -0.00 -0.23 -0.04 0.93 0.85 3holA1 ILE 456 HD13 -0.08 -0.00 -0.31 -0.04 0.88 0.44 3holA1 ASP 457 H 0.14 0.60 0.21 -0.55 8.40 8.80 3holA1 ASP 457 HA 0.06 0.14 0.84 -0.75 4.63 4.92 3holA1 ASP 457 HB2 0.05 0.02 -0.09 -0.04 2.71 2.65 3holA1 ASP 457 HB3 0.05 -0.04 0.08 -0.04 2.70 2.74 3holA1 GLY 458 H 0.04 0.16 0.09 -0.55 8.43 8.16 3holA1 GLY 458 HA2 0.01 0.08 0.36 -0.51 4.01 3.96 3holA1 GLY 458 HA3 0.02 -0.05 0.52 -0.51 4.01 4.00 3holA1 ASN 459 H 0.04 0.07 0.25 -0.55 8.53 8.34 3holA1 ASN 459 HA 0.11 0.20 0.72 -0.75 4.76 5.03 3holA1 ASN 459 HB2 0.07 -0.04 0.27 -0.04 2.88 3.13 3holA1 ASN 459 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 3holA1 ASN 459 HD21 0.03 0.28 0.09 -0.04 7.03 7.38 3holA1 ASN 459 HD22 0.03 0.46 0.06 -0.04 7.74 8.25 3holA1 GLY 460 H 0.14 0.53 -0.24 -0.55 8.43 8.31 3holA1 GLY 460 HA2 0.00 0.04 1.05 -0.51 4.01 4.59 3holA1 GLY 460 HA3 -0.03 0.02 0.39 -0.51 4.01 3.88 3holA1 PHE 461 H -0.45 0.59 0.27 -0.55 8.34 8.19 3holA1 PHE 461 HA 0.04 0.25 0.90 -0.75 4.62 5.06 3holA1 PHE 461 HB2 0.01 0.06 -0.22 -0.04 3.15 2.96 3holA1 PHE 461 HB3 0.08 0.02 -0.36 -0.04 3.06 2.76 3holA1 PHE 461 HD2 -0.28 0.01 -0.52 -0.04 7.28 6.44 3holA1 PHE 461 HE2 -0.29 0.03 -0.36 -0.04 7.38 6.72 3holA1 PHE 461 HZ -0.09 -0.02 -0.47 -0.04 7.32 6.70 3holA1 THR 462 H 0.17 0.56 0.36 -0.55 8.28 8.82 3holA1 THR 462 HA 0.01 0.18 0.84 -0.75 4.39 4.67 3holA1 THR 462 HB 0.01 0.04 0.17 -0.04 4.32 4.50 3holA1 THR 462 HG23 -0.05 -0.03 -0.08 -0.04 1.22 1.02 3holA1 GLY 463 H 0.05 0.66 0.34 -0.55 8.43 8.94 3holA1 GLY 463 HA2 0.03 0.05 0.61 -0.51 4.01 4.20 3holA1 GLY 463 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 3holA1 LYS 464 H -0.01 0.40 0.19 -0.55 8.42 8.45 3holA1 LYS 464 HA -0.05 0.34 0.88 -0.75 4.32 4.73 3holA1 LYS 464 HB2 -0.04 0.01 0.06 -0.04 1.87 1.85 3holA1 LYS 464 HB3 -0.05 -0.06 -0.07 -0.04 1.79 1.57 3holA1 LYS 464 HG2 -0.01 -0.06 -0.29 -0.04 1.46 1.06 3holA1 LYS 464 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.32 3holA1 LYS 464 HD2 -0.03 -0.15 -0.25 -0.04 1.69 1.22 3holA1 LYS 464 HD3 -0.02 0.13 -0.32 -0.04 1.68 1.43 3holA1 LYS 464 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 3holA1 LYS 464 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3holA1 ALA 465 H -0.18 0.81 0.24 -0.55 8.40 8.73 3holA1 ALA 465 HA -0.24 0.35 1.05 -0.75 4.34 4.74 3holA1 ALA 465 HB3 -0.82 -0.02 -0.11 -0.04 1.41 0.41 3holA1 LYS 466 H -0.04 0.59 0.29 -0.55 8.42 8.70 3holA1 LYS 466 HA 0.12 0.03 0.37 -0.75 4.32 4.09 3holA1 LYS 466 HB2 0.01 0.25 0.26 -0.04 1.87 2.35 3holA1 LYS 466 HB3 -0.01 -0.20 -0.08 -0.04 1.79 1.46 3holA1 LYS 466 HG2 -0.05 -0.04 -0.15 -0.04 1.46 1.18 3holA1 LYS 466 HG3 -0.03 0.03 -0.27 -0.04 1.46 1.14 3holA1 LYS 466 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.50 3holA1 LYS 466 HD3 -0.04 -0.04 -0.12 -0.04 1.68 1.44 3holA1 LYS 466 HE2 -0.04 -0.06 -0.15 -0.04 2.99 2.70 3holA1 LYS 466 HE3 -0.03 0.24 -0.01 -0.04 2.99 3.15 3holA1 THR 467 H 0.10 0.47 0.33 -0.55 8.28 8.63 3holA1 THR 467 HA -0.13 0.31 0.93 -0.75 4.39 4.75 3holA1 THR 467 HB -0.03 -0.06 0.22 -0.04 4.32 4.40 3holA1 THR 467 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.18 3holA1 SER 468 H -0.08 0.19 0.08 -0.55 8.46 8.11 3holA1 SER 468 HA -0.05 0.09 0.50 -0.75 4.49 4.28 3holA1 SER 468 HB2 -0.04 -0.08 0.14 -0.04 3.95 3.92 3holA1 SER 468 HB3 -0.06 0.13 0.09 -0.04 3.93 4.05 3holA1 ASP 469 H -0.03 0.11 0.12 -0.55 8.40 8.05 3holA1 ASP 469 HA -0.03 0.16 0.47 -0.75 4.63 4.46 3holA1 ASP 469 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.77 3holA1 ASP 469 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.69 3holA1 ALA 470 H -0.03 0.02 -0.10 -0.55 8.40 7.74 3holA1 ALA 470 HA -0.04 0.12 0.48 -0.75 4.34 4.15 3holA1 ALA 470 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 3holA1 GLY 471 H -0.04 -0.04 -0.60 -0.55 8.43 7.21 3holA1 GLY 471 HA2 -0.03 -0.06 0.29 -0.51 4.01 3.70 3holA1 GLY 471 HA3 -0.10 0.28 0.29 -0.51 4.01 3.97 3holA1 PHE 472 H -0.29 0.49 0.24 -0.55 8.34 8.22 3holA1 PHE 472 HA -0.09 0.16 0.73 -0.75 4.62 4.67 3holA1 PHE 472 HB2 -0.13 -0.02 0.07 -0.04 3.15 3.02 3holA1 PHE 472 HB3 -0.18 0.05 -0.18 -0.04 3.06 2.71 3holA1 PHE 472 HD2 -0.36 0.11 -0.17 -0.04 7.28 6.81 3holA1 PHE 472 HE2 -1.22 0.01 -0.18 -0.04 7.38 5.96 3holA1 PHE 472 HZ -0.62 -0.03 -0.18 -0.04 7.32 6.45 3holA1 ALA 473 H 0.14 0.17 0.09 -0.55 8.40 8.26 3holA1 ALA 473 HA -0.05 0.07 0.56 -0.75 4.34 4.17 3holA1 ALA 473 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 3holA1 LEU 474 H -0.01 0.14 0.12 -0.55 8.37 8.08 3holA1 LEU 474 HA 0.12 0.14 0.38 -0.75 4.35 4.24 3holA1 LEU 474 HB2 0.06 -0.08 0.04 -0.04 1.64 1.62 3holA1 LEU 474 HB3 0.17 0.04 -0.23 -0.04 1.64 1.58 3holA1 LEU 474 HG -0.18 0.02 -0.02 -0.04 1.64 1.41 3holA1 LEU 474 HD13 0.03 -0.00 -0.24 -0.04 0.93 0.68 3holA1 LEU 474 HD23 -0.20 0.02 -0.22 -0.04 0.89 0.45 3holA1 ASP 475 H 0.15 0.09 -0.06 -0.55 8.40 8.03 3holA1 ASP 475 HA 0.20 0.23 0.97 -0.75 4.63 5.27 3holA1 ASP 475 HB2 0.15 0.03 0.08 -0.04 2.71 2.93 3holA1 ASP 475 HB3 0.12 -0.03 0.21 -0.04 2.70 2.95 3holA1 SER 476 H 0.20 0.22 0.05 -0.55 8.46 8.38 3holA1 SER 476 HA 0.13 0.13 0.28 -0.75 4.49 4.28 3holA1 GLY 477 H 0.09 -0.10 -0.45 -0.55 8.43 7.42 3holA1 GLY 477 HA2 0.05 0.19 0.77 -0.51 4.01 4.51 3holA1 GLY 477 HA3 0.05 -0.03 0.24 -0.51 4.01 3.76 3holA1 SER 478 H 0.06 0.04 -0.03 -0.55 8.46 7.99 3holA1 SER 478 HA 0.00 0.20 0.84 -0.75 4.49 4.78 3holA1 SER 478 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 3holA1 SER 478 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 3holA1 SER 479 H -0.02 0.19 0.12 -0.55 8.46 8.20 3holA1 SER 479 HA -0.00 0.23 0.75 -0.75 4.49 4.71 3holA1 SER 479 HB2 -0.01 0.02 0.04 -0.04 3.95 3.97 3holA1 SER 479 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.93 3holA1 ARG 480 H -0.08 -0.04 -0.50 -0.55 8.46 7.28 3holA1 ARG 480 HA -0.23 0.07 0.22 -0.75 4.34 3.65 3holA1 ARG 480 HB2 -0.19 -0.07 0.08 -0.04 1.90 1.67 3holA1 ARG 480 HB3 -0.39 -0.02 0.03 -0.04 1.80 1.38 3holA1 ARG 480 HG2 -1.32 0.03 -0.12 -0.04 1.67 0.22 3holA1 ARG 480 HG3 -0.37 0.01 0.04 -0.04 1.67 1.31 3holA1 ARG 480 HD2 -0.15 -0.03 0.01 -0.04 3.22 3.01 3holA1 ARG 480 HD3 -0.26 -0.00 -0.03 -0.04 3.22 2.89 3holA1 TYR 481 H -0.01 0.07 -0.14 -0.55 8.29 7.65 3holA1 TYR 481 HA -0.02 0.22 0.96 -0.75 4.56 4.97 3holA1 TYR 481 HB2 -0.02 -0.06 0.03 -0.04 3.06 2.97 3holA1 TYR 481 HB3 -0.03 0.03 0.13 -0.04 2.98 3.06 3holA1 TYR 481 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 3holA1 TYR 481 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 3holA1 GLU 482 H 0.11 0.07 0.13 -0.55 8.60 8.36 3holA1 GLU 482 HA -0.00 0.07 0.52 -0.75 4.29 4.12 3holA1 GLU 482 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 3holA1 GLU 482 HB3 -0.04 0.12 0.07 -0.04 1.99 2.11 3holA1 GLU 482 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 3holA1 GLU 482 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 3holA1 ASN 483 H -0.04 0.10 0.09 -0.55 8.53 8.13 3holA1 ASN 483 HA -0.12 -0.03 0.46 -0.75 4.76 4.32 3holA1 ASN 483 HB2 -0.08 0.08 0.02 -0.04 2.88 2.86 3holA1 ASN 483 HB3 -0.13 0.01 -0.20 -0.04 2.79 2.43 3holA1 ASN 483 HD21 0.00 -0.10 -0.14 -0.04 7.03 6.75 3holA1 ASN 483 HD22 -0.02 0.43 -0.29 -0.04 7.74 7.81 3holA1 VAL 484 H -0.37 0.28 0.27 -0.55 8.24 7.87 3holA1 VAL 484 HA -0.30 0.12 0.64 -0.75 4.13 3.84 3holA1 VAL 484 HB -0.40 0.09 -0.00 -0.04 2.12 1.77 3holA1 VAL 484 HG13 -0.23 -0.02 -0.02 -0.04 0.97 0.66 3holA1 VAL 484 HG23 -0.85 0.02 -0.09 -0.04 0.95 -0.02 3holA1 LYS 485 H -0.42 0.31 0.20 -0.55 8.42 7.96 3holA1 LYS 485 HA -0.18 0.08 0.75 -0.75 4.32 4.23 3holA1 LYS 485 HB2 -0.19 -0.04 0.01 -0.04 1.87 1.60 3holA1 LYS 485 HB3 -0.12 0.04 -0.04 -0.04 1.79 1.62 3holA1 LYS 485 HG2 -0.11 0.04 -0.39 -0.04 1.46 0.96 3holA1 LYS 485 HG3 -0.16 0.05 -0.57 -0.04 1.46 0.74 3holA1 LYS 485 HD2 -0.10 -0.10 -0.07 -0.04 1.69 1.39 3holA1 LYS 485 HD3 -0.08 0.11 -0.05 -0.04 1.68 1.62 3holA1 LYS 485 HE2 -0.07 0.10 -0.19 -0.04 2.99 2.79 3holA1 LYS 485 HE3 -0.08 0.00 -0.10 -0.04 2.99 2.77 3holA1 PHE 486 H 0.06 0.18 0.15 -0.55 8.34 8.18 3holA1 PHE 486 HA -0.03 0.19 0.73 -0.75 4.62 4.75 3holA1 PHE 486 HB2 0.22 -0.08 -0.08 -0.04 3.15 3.17 3holA1 PHE 486 HB3 0.06 0.05 -0.11 -0.04 3.06 3.01 3holA1 PHE 486 HD2 0.06 -0.02 -0.22 -0.04 7.28 7.05 3holA1 PHE 486 HE2 0.14 0.04 -0.33 -0.04 7.38 7.20 3holA1 PHE 486 HZ 0.06 -0.00 -0.48 -0.04 7.32 6.85 3holA1 ASN 487 H 0.01 0.27 0.13 -0.55 8.53 8.40 3holA1 ASN 487 HA 0.02 0.14 0.61 -0.75 4.76 4.78 3holA1 ASN 487 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.83 3holA1 ASN 487 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 3holA1 ASN 487 HD21 -0.04 0.08 -0.20 -0.04 7.03 6.83 3holA1 ASN 487 HD22 -0.04 -0.08 -0.36 -0.04 7.74 7.21 3holA1 ASP 488 H -0.03 0.16 0.07 -0.55 8.40 8.06 3holA1 ASP 488 HA -0.04 0.02 0.27 -0.75 4.63 4.13 3holA1 ASP 488 HB2 -0.03 -0.02 -0.40 -0.04 2.71 2.23 3holA1 ASP 488 HB3 -0.02 0.02 0.19 -0.04 2.70 2.84 3holA1 VAL 489 H -0.08 0.37 -0.24 -0.55 8.24 7.74 3holA1 VAL 489 HA -0.09 0.09 0.72 -0.75 4.13 4.10 3holA1 VAL 489 HB -0.18 -0.05 -0.01 -0.04 2.12 1.84 3holA1 VAL 489 HG13 0.02 0.05 -0.21 -0.04 0.97 0.80 3holA1 VAL 489 HG23 -0.16 -0.01 -0.15 -0.04 0.95 0.59 3holA1 ALA 490 H -0.02 0.14 0.25 -0.55 8.40 8.23 3holA1 ALA 490 HA -0.01 0.19 0.53 -0.75 4.34 4.30 3holA1 ALA 490 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 3holA1 VAL 491 H 0.02 0.65 0.31 -0.55 8.24 8.66 3holA1 VAL 491 HA 0.18 0.29 0.90 -0.75 4.13 4.75 3holA1 VAL 491 HB 0.11 -0.12 -0.36 -0.04 2.12 1.71 3holA1 VAL 491 HG13 0.44 -0.00 -0.36 -0.04 0.97 1.00 3holA1 VAL 491 HG23 -0.19 0.02 -0.40 -0.04 0.95 0.34 3holA1 SER 492 H 0.05 0.53 0.30 -0.55 8.46 8.80 3holA1 SER 492 HA -0.20 0.21 0.75 -0.75 4.49 4.50 3holA1 SER 492 HB2 -0.14 0.07 0.21 -0.04 3.95 4.04 3holA1 SER 492 HB3 -0.05 0.00 -0.09 -0.04 3.93 3.76 3holA1 GLY 493 H -0.79 0.65 0.40 -0.55 8.43 8.14 3holA1 GLY 493 HA2 -0.39 -0.01 0.52 -0.51 4.01 3.62 3holA1 GLY 493 HA3 -0.85 0.17 0.57 -0.51 4.01 3.39 3holA1 GLY 494 H -0.46 0.52 0.33 -0.55 8.43 8.27 3holA1 GLY 494 HA2 -0.35 0.09 0.96 -0.51 4.01 4.20 3holA1 GLY 494 HA3 -0.45 0.05 0.33 -0.51 4.01 3.43 3holA1 PHE 495 H -0.09 0.74 0.32 -0.55 8.34 8.76 3holA1 PHE 495 HA -0.29 0.24 0.98 -0.75 4.62 4.79 3holA1 PHE 495 HB2 -0.06 0.04 0.16 -0.04 3.15 3.24 3holA1 PHE 495 HB3 -0.04 -0.01 0.08 -0.04 3.06 3.06 3holA1 PHE 495 HD2 0.03 0.10 -0.23 -0.04 7.28 7.14 3holA1 PHE 495 HE2 -0.17 -0.01 -0.29 -0.04 7.38 6.87 3holA1 PHE 495 HZ -0.31 -0.04 -0.28 -0.04 7.32 6.65 3holA1 TYR 496 H 0.07 0.72 0.27 -0.55 8.29 8.80 3holA1 TYR 496 HA 0.06 0.20 0.95 -0.75 4.56 5.01 3holA1 TYR 496 HB2 0.13 -0.12 -0.14 -0.04 3.06 2.89 3holA1 TYR 496 HB3 0.13 0.12 -0.04 -0.04 2.98 3.15 3holA1 TYR 496 HD2 0.05 0.03 -0.60 -0.04 7.15 6.58 3holA1 TYR 496 HE2 -0.06 -0.01 -0.27 -0.04 6.85 6.47 3holA1 GLY 497 H 0.06 0.54 0.17 -0.55 8.43 8.65 3holA1 GLY 497 HA2 -0.88 0.11 0.40 -0.51 4.01 3.12 3holA1 GLY 497 HA3 -0.65 0.04 0.66 -0.51 4.01 3.55 3holA1 PRO 498 HA -0.11 0.08 0.23 -0.51 4.44 4.12 3holA1 PRO 498 HB2 -0.07 0.06 -0.00 -0.04 2.28 2.23 3holA1 PRO 498 HB3 -0.06 0.05 0.13 -0.04 2.02 2.09 3holA1 PRO 498 HG2 -0.06 0.07 0.07 -0.04 2.03 2.07 3holA1 PRO 498 HG3 -0.13 0.06 0.10 -0.04 2.03 2.03 3holA1 PRO 498 HD2 -0.45 0.10 0.18 -0.04 3.68 3.47 3holA1 PRO 498 HD3 -1.40 0.10 0.26 -0.04 3.65 2.57 3holA1 THR 499 H -0.11 -0.04 -0.27 -0.55 8.28 7.32 3holA1 THR 499 HA -0.09 0.40 0.99 -0.75 4.39 4.94 3holA1 THR 499 HB -0.07 0.05 0.15 -0.04 4.32 4.41 3holA1 THR 499 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.03 3holA1 ALA 500 H -0.04 0.30 -0.26 -0.55 8.40 7.85 3holA1 ALA 500 HA 0.12 0.06 0.20 -0.75 4.34 3.97 3holA1 ALA 500 HB3 -0.09 0.06 0.03 -0.04 1.41 1.37 3holA1 ALA 501 H 0.07 -0.03 -0.22 -0.55 8.40 7.67 3holA1 ALA 501 HA 0.12 0.14 0.46 -0.75 4.34 4.31 3holA1 ALA 501 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 3holA1 GLU 502 H 0.26 0.25 -0.16 -0.55 8.60 8.40 3holA1 GLU 502 HA 0.34 0.30 1.00 -0.75 4.29 5.18 3holA1 GLU 502 HB2 0.34 -0.01 0.03 -0.04 2.09 2.41 3holA1 GLU 502 HB3 0.31 0.02 0.05 -0.04 1.99 2.32 3holA1 GLU 502 HG2 0.24 0.15 0.02 -0.04 2.34 2.72 3holA1 GLU 502 HG3 0.26 -0.07 -0.21 -0.04 2.34 2.28 3holA1 LEU 503 H 0.18 0.59 0.31 -0.55 8.37 8.90 3holA1 LEU 503 HA -0.30 0.26 0.82 -0.75 4.35 4.38 3holA1 LEU 503 HB2 -0.72 0.07 0.00 -0.04 1.64 0.96 3holA1 LEU 503 HB3 -0.61 0.05 -0.17 -0.04 1.64 0.87 3holA1 LEU 503 HG -0.38 -0.03 -0.19 -0.04 1.64 1.00 3holA1 LEU 503 HD13 -0.83 -0.02 -0.50 -0.04 0.93 -0.46 3holA1 LEU 503 HD23 -1.10 0.00 -0.29 -0.04 0.89 -0.54 3holA1 GLY 504 H -0.19 0.59 0.30 -0.55 8.43 8.58 3holA1 GLY 504 HA2 -0.17 0.10 0.45 -0.51 4.01 3.88 3holA1 GLY 504 HA3 0.06 0.03 0.41 -0.51 4.01 3.99 3holA1 GLY 505 H -1.18 0.47 0.30 -0.55 8.43 7.48 3holA1 GLY 505 HA2 -0.36 0.04 0.49 -0.51 4.01 3.67 3holA1 GLY 505 HA3 -0.49 0.07 0.41 -0.51 4.01 3.49 3holA1 GLN 506 H -0.08 0.62 0.35 -0.55 8.47 8.81 3holA1 GLN 506 HA -0.11 0.21 0.92 -0.75 4.36 4.63 3holA1 GLN 506 HB2 -0.04 0.06 0.08 -0.04 2.15 2.20 3holA1 GLN 506 HB3 -0.14 -0.03 -0.20 -0.04 2.02 1.61 3holA1 GLN 506 HG2 -0.03 0.06 0.08 -0.04 2.40 2.47 3holA1 GLN 506 HG3 0.06 -0.01 -0.20 -0.04 2.39 2.19 3holA1 GLN 506 HE21 -0.06 -0.02 -0.13 -0.04 6.97 6.72 3holA1 GLN 506 HE22 -0.13 -0.05 -0.16 -0.04 7.69 7.32 3holA1 PHE 507 H -0.24 0.52 0.33 -0.55 8.34 8.40 3holA1 PHE 507 HA 0.05 0.17 0.59 -0.75 4.62 4.68 3holA1 PHE 507 HB2 -0.05 0.09 -0.00 -0.04 3.15 3.15 3holA1 PHE 507 HB3 0.03 0.02 0.08 -0.04 3.06 3.14 3holA1 PHE 507 HD2 -0.00 0.00 -0.41 -0.04 7.28 6.83 3holA1 PHE 507 HE2 -0.64 -0.00 -0.31 -0.04 7.38 6.38 3holA1 PHE 507 HZ -0.59 -0.01 -0.27 -0.04 7.32 6.41 3holA1 HIS 508 H -0.03 0.36 0.23 -0.55 8.41 8.42 3holA1 HIS 508 HA 0.12 0.21 0.46 -0.75 4.63 4.66 3holA1 HIS 508 HB2 0.18 0.12 0.23 -0.04 3.26 3.75 3holA1 HIS 508 HB3 0.07 -0.07 0.05 -0.04 3.20 3.21 3holA1 HIS 508 HD2 0.11 0.27 -0.09 -0.04 6.97 7.21 3holA1 HIS 508 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.67 3holA1 HIS 509 H 0.24 0.66 0.44 -0.55 8.41 9.20 3holA1 HIS 509 HA 0.04 0.10 0.68 -0.75 4.63 4.69 3holA1 HIS 509 HB2 0.03 0.07 -0.17 -0.04 3.26 3.16 3holA1 HIS 509 HB3 0.04 -0.06 -0.05 -0.04 3.20 3.08 3holA1 HIS 509 HD2 0.37 0.09 -0.19 -0.04 6.97 7.20 3holA1 HIS 509 HE1 0.05 -0.01 0.06 -0.04 7.75 7.80 3holA1 LYS 510 H -0.70 0.27 0.23 -0.55 8.42 7.66 3holA1 LYS 510 HA -0.18 0.10 0.79 -0.75 4.32 4.28 3holA1 LYS 510 HB2 0.01 0.09 -0.03 -0.04 1.87 1.90 3holA1 LYS 510 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.81 3holA1 LYS 510 HG2 -0.05 -0.06 -0.21 -0.04 1.46 1.11 3holA1 LYS 510 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 3holA1 LYS 510 HD2 0.19 0.16 -0.08 -0.04 1.69 1.91 3holA1 LYS 510 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 3holA1 LYS 510 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 3holA1 LYS 510 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 3holA1 SER 511 H -0.07 0.48 0.14 -0.55 8.46 8.47 3holA1 SER 511 HA -0.05 0.10 0.27 -0.75 4.49 4.05 3holA1 SER 511 HB2 0.01 -0.07 0.27 -0.04 3.95 4.12 3holA1 SER 511 HB3 -0.01 0.17 0.07 -0.04 3.93 4.11 3holA1 GLU 512 H -0.02 0.16 0.17 -0.55 8.60 8.38 3holA1 GLU 512 HA -0.03 0.13 0.52 -0.75 4.29 4.15 3holA1 GLU 512 HB2 -0.02 0.02 0.15 -0.04 2.09 2.19 3holA1 GLU 512 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.07 3holA1 GLU 512 HG2 -0.04 0.02 0.02 -0.04 2.34 2.31 3holA1 GLU 512 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 3holA1 ASN 513 H -0.03 0.04 -0.13 -0.55 8.53 7.86 3holA1 ASN 513 HA -0.10 0.11 0.55 -0.75 4.76 4.56 3holA1 ASN 513 HB2 -0.08 0.02 0.06 -0.04 2.88 2.83 3holA1 ASN 513 HB3 -0.17 0.05 0.20 -0.04 2.79 2.83 3holA1 ASN 513 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 3holA1 ASN 513 HD22 -0.05 0.04 0.03 -0.04 7.74 7.72 3holA1 GLY 514 H -0.06 0.23 -0.60 -0.55 8.43 7.46 3holA1 GLY 514 HA2 -0.05 0.14 0.46 -0.51 4.01 4.05 3holA1 GLY 514 HA3 -0.14 0.13 0.84 -0.51 4.01 4.33 3holA1 SER 515 H 0.04 0.65 0.42 -0.55 8.46 9.03 3holA1 SER 515 HA -0.04 0.20 0.95 -0.75 4.49 4.85 3holA1 SER 515 HB2 -0.88 -0.07 0.10 -0.04 3.95 3.06 3holA1 SER 515 HB3 -2.00 0.08 0.13 -0.04 3.93 2.10 3holA1 VAL 516 H -0.07 0.64 0.40 -0.55 8.24 8.67 3holA1 VAL 516 HA 0.22 0.30 0.82 -0.75 4.13 4.72 3holA1 VAL 516 HB -0.11 0.03 -0.07 -0.04 2.12 1.93 3holA1 VAL 516 HG13 -0.38 -0.03 -0.19 -0.04 0.97 0.33 3holA1 VAL 516 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 3holA1 GLY 517 H 0.30 0.60 0.38 -0.55 8.43 9.16 3holA1 GLY 517 HA2 0.13 0.22 0.74 -0.51 4.01 4.59 3holA1 GLY 517 HA3 0.13 -0.04 0.41 -0.51 4.01 4.00 3holA1 ALA 518 H -0.20 0.50 0.29 -0.55 8.40 8.45 3holA1 ALA 518 HA -0.05 0.23 1.15 -0.75 4.34 4.91 3holA1 ALA 518 HB3 -0.75 -0.01 -0.15 -0.04 1.41 0.46 3holA1 VAL 519 H -0.00 0.74 0.43 -0.55 8.24 8.86 3holA1 VAL 519 HA -0.18 0.28 0.94 -0.75 4.13 4.41 3holA1 VAL 519 HB -0.20 0.04 0.09 -0.04 2.12 2.01 3holA1 VAL 519 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.57 3holA1 VAL 519 HG23 -0.05 -0.01 0.14 -0.04 0.95 0.99 3holA1 PHE 520 H -0.61 0.58 0.34 -0.55 8.34 8.10 3holA1 PHE 520 HA -0.58 0.17 1.04 -0.75 4.62 4.50 3holA1 PHE 520 HB2 0.08 0.10 -0.05 -0.04 3.15 3.24 3holA1 PHE 520 HB3 0.10 -0.02 -0.28 -0.04 3.06 2.81 3holA1 PHE 520 HD2 0.01 0.01 -0.48 -0.04 7.28 6.78 3holA1 PHE 520 HE2 0.00 0.02 -0.49 -0.04 7.38 6.86 3holA1 PHE 520 HZ 0.28 0.03 -0.45 -0.04 7.32 7.14 3holA1 GLY 521 H -0.05 0.58 0.31 -0.55 8.43 8.73 3holA1 GLY 521 HA2 0.09 0.28 0.86 -0.51 4.01 4.73 3holA1 GLY 521 HA3 0.27 -0.03 0.30 -0.51 4.01 4.04 3holA1 ALA 522 H 0.22 0.61 0.28 -0.55 8.40 8.97 3holA1 ALA 522 HA 0.33 0.12 0.44 -0.75 4.34 4.47 3holA1 ALA 522 HB3 0.35 -0.01 -0.47 -0.04 1.41 1.24 3holA1 LYS 523 H 0.26 0.65 0.27 -0.55 8.42 9.05 3holA1 LYS 523 HA 0.26 0.21 1.01 -0.75 4.32 5.05 3holA1 LYS 523 HB2 0.19 -0.05 0.11 -0.04 1.87 2.07 3holA1 LYS 523 HB3 0.16 -0.01 0.25 -0.04 1.79 2.16 3holA1 LYS 523 HG2 0.11 -0.11 0.14 -0.04 1.46 1.56 3holA1 LYS 523 HG3 0.07 0.29 0.10 -0.04 1.46 1.88 3holA1 LYS 523 HD2 0.11 -0.00 0.15 -0.04 1.69 1.91 3holA1 LYS 523 HD3 0.17 -0.10 0.15 -0.04 1.68 1.86 3holA1 LYS 523 HE2 0.12 0.18 0.19 -0.04 2.99 3.44 3holA1 LYS 523 HE3 0.10 0.02 0.11 -0.04 2.99 3.18 3holA1 GLN 524 H -0.01 0.76 0.39 -0.55 8.47 9.06 3holA1 GLN 524 HA -1.03 0.10 0.64 -0.75 4.36 3.32 3holA1 GLN 524 HB2 -0.42 0.05 0.25 -0.04 2.15 1.98 3holA1 GLN 524 HB3 -0.20 -0.07 0.15 -0.04 2.02 1.85 3holA1 GLN 524 HG2 -0.26 0.10 0.14 -0.04 2.40 2.34 3holA1 GLN 524 HG3 -0.88 -0.03 0.04 -0.04 2.39 1.48 3holA1 GLN 524 HE21 -0.53 0.03 -0.04 -0.04 6.97 6.39 3holA1 GLN 524 HE22 -0.25 0.04 -0.05 -0.04 7.69 7.39 3holA1 GLN 525 H -0.20 0.47 0.43 -0.55 8.47 8.63 3holA1 GLN 525 HA 0.03 0.16 0.89 -0.75 4.36 4.68 3holA1 GLN 525 HB2 -0.18 -0.06 0.06 -0.04 2.15 1.93 3holA1 GLN 525 HB3 0.13 -0.03 0.00 -0.04 2.02 2.07 3holA1 GLN 525 HG2 -0.08 0.06 -0.21 -0.04 2.40 2.12 3holA1 GLN 525 HG3 -0.20 -0.06 -0.21 -0.04 2.39 1.88 3holA1 GLN 525 HE21 0.09 -0.10 -0.11 -0.04 6.97 6.81 3holA1 GLN 525 HE22 0.05 0.35 -0.22 -0.04 7.69 7.83 3holA1 VAL 526 H 0.13 0.88 0.34 -0.55 8.24 9.04 3holA1 VAL 526 HA 0.16 0.08 0.72 -0.75 4.13 4.32 3holA1 VAL 526 HB 0.09 -0.02 0.06 -0.04 2.12 2.22 3holA1 VAL 526 HG13 0.07 0.06 -0.04 -0.04 0.97 1.02 3holA1 VAL 526 HG23 0.07 0.01 0.11 -0.04 0.95 1.10 3holA1 LYS 527 H 0.10 0.08 0.14 -0.55 8.42 8.19 3holA1 LYS 527 HA -0.06 0.23 0.75 -0.75 4.32 4.49 3holA1 LYS 527 HB2 -0.10 -0.10 0.21 -0.04 1.87 1.85 3holA1 LYS 527 HB3 -0.16 0.03 0.14 -0.04 1.79 1.75 3holA1 LYS 527 HG2 0.05 -0.02 0.13 -0.04 1.46 1.58 3holA1 LYS 527 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 3holA1 LYS 527 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 3holA1 LYS 527 HD3 -0.04 0.01 0.05 -0.04 1.68 1.65 3holA1 LYS 527 HE2 -0.00 0.00 0.03 -0.04 2.99 2.97 3holA1 LYS 527 HE3 0.02 0.01 0.05 -0.04 2.99 3.02 3holA1 LYS 528 H -0.09 0.19 0.11 -0.55 8.42 8.08 3holA1 LYS 528 HA -0.04 0.04 0.21 -0.75 4.32 3.77 3holA1 LYS 528 HB2 0.00 0.16 -0.23 -0.04 1.87 1.76 3holA1 LYS 528 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 3holA1 LYS 528 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 3holA1 LYS 528 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.28 3holA1 LYS 528 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.62 3holA1 LYS 528 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3holA1 LYS 528 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3holA1 LYS 528 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93