============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. TYR 7 0.840 -12.623 22.245 -42.300 -99.200 -91.000 PHE 13 1.000 -5.323 11.201 -39.539 -99.200 -91.000 TYR 19 0.840 -17.499 7.486 -37.549 -99.200 -91.000 TRP 29 1.040 -22.914 0.517 -21.915 -99.200 -91.000 TRP6 29 1.020 -23.421 -1.621 -22.791 -99.200 -91.000 HIS 40 0.900 -13.719 -7.079 -15.006 -99.200 -91.000 HIS 42 0.900 -8.868 -9.354 -24.694 -99.200 -91.000 HIS 55 0.900 1.182 9.173 -28.603 -99.200 -91.000 TRP 66 1.040 -3.582 17.620 -44.153 -99.200 -91.000 TRP6 66 1.020 -4.098 15.532 -43.175 -99.200 -91.000 TRP 90 1.040 -10.108 18.919 -35.215 -99.200 -91.000 TRP6 90 1.020 -11.060 19.374 -37.332 -99.200 -91.000 TYR 94 0.840 -0.334 18.506 -34.279 -99.200 -91.000 PHE 118 1.000 -4.048 -2.206 -2.808 -99.200 -91.000 TRP 119 1.040 -10.768 3.534 -4.041 -99.200 -91.000 TRP6 119 1.020 -12.842 3.373 -5.167 -99.200 -91.000 TRP 128 1.040 -3.923 6.534 3.824 -99.200 -91.000 TRP6 128 1.020 -4.784 7.852 2.057 -99.200 -91.000 PHE 131 1.000 -5.845 4.642 -3.079 -99.200 -91.000 TYR 134 0.840 -1.234 -0.181 -5.665 -99.200 -91.000 TYR 139 0.840 0.299 14.842 -5.961 -99.200 -91.000 PHE 150 1.000 2.130 26.883 -14.691 -99.200 -91.000 TYR 161 0.840 -2.460 27.131 -18.611 -99.200 -91.000 TYR 165 0.840 -6.491 22.595 -8.961 -99.200 -91.000 TYR 172 0.840 -10.540 16.668 -15.829 -99.200 -91.000 PHE 185 1.000 -15.838 25.873 -5.313 -99.200 -91.000 HIS 212 0.900 -32.879 4.670 4.263 -99.200 -91.000 TYR 215 0.840 -39.485 2.568 -1.595 -99.200 -91.000 PHE 223 1.000 -41.645 5.984 -10.375 -99.200 -91.000 TYR 233 0.840 -32.391 7.959 -22.336 -99.200 -91.000 HIS 245 0.900 -18.974 2.175 -8.146 -99.200 -91.000 PHE 247 1.000 -21.288 3.751 -17.154 -99.200 -91.000 TYR 262 0.840 -32.608 -0.133 -10.797 -99.200 -91.000 TYR 263 0.840 -27.761 0.890 -3.122 -99.200 -91.000 PHE 266 1.000 -31.414 5.739 -0.124 -99.200 -91.000 PHE 267 1.000 -38.373 6.608 -4.885 -99.200 -91.000 PHE 272 1.000 -34.952 11.517 -6.353 -99.200 -91.000 HIS 276 0.900 -26.121 13.098 -11.553 -99.200 -91.000 HIS 280 0.900 -23.805 13.793 -16.750 -99.200 -91.000 TYR 283 0.840 -24.235 18.937 -23.341 -99.200 -91.000 HIS 291 0.900 -22.388 20.522 -37.415 -99.200 -91.000 TRP 292 1.040 -20.481 11.419 -32.866 -99.200 -91.000 TRP6 292 1.020 -18.713 10.076 -33.679 -99.200 -91.000 HIS 305 0.900 -22.170 15.718 -20.554 -99.200 -91.000 TRP 312 1.040 -33.211 17.282 -17.753 -99.200 -91.000 TRP6 312 1.020 -35.521 17.387 -18.251 -99.200 -91.000 PHE 322 1.000 -39.920 14.101 -11.717 -99.200 -91.000 TRP 323 1.040 -40.937 13.942 -6.727 -99.200 -91.000 TRP6 323 1.020 -40.999 11.656 -7.317 -99.200 -91.000 PHE 326 1.000 -43.540 11.610 -13.946 -99.200 -91.000 PHE 327 1.000 -46.610 10.187 -3.310 -99.200 -91.000 PHE 334 1.000 -41.670 1.875 -6.294 -99.200 -91.000 PHE 345 1.000 -41.566 10.071 -2.702 -99.200 -91.000 HIS 346 0.900 -41.265 18.618 -2.733 -99.200 -91.000 PHE 347 1.000 -39.612 18.470 5.094 -99.200 -91.000 TYR 366 0.840 -22.537 17.183 -4.946 -99.200 -91.000 HIS 369 0.900 -19.904 15.941 1.266 -99.200 -91.000 PHE 381 1.000 -1.967 18.787 -8.555 -99.200 -91.000 TRP 394 1.040 -11.811 13.525 3.878 -99.200 -91.000 TRP6 394 1.020 -11.957 13.341 1.522 -99.200 -91.000 TYR 398 0.840 -15.755 15.650 4.285 -99.200 -91.000 HIS 401 0.900 -14.743 24.219 4.305 -99.200 -91.000 TYR 409 0.840 -7.087 5.889 6.998 -99.200 -91.000 HIS 418 0.900 -14.456 11.362 -8.752 -99.200 -91.000 TRP 419 1.040 -8.180 13.295 -5.365 -99.200 -91.000 TRP6 419 1.020 -8.165 13.784 -3.052 -99.200 -91.000 PHE 424 1.000 -5.103 13.876 -8.098 -99.200 -91.000 TYR 426 0.840 -14.239 14.638 -13.209 -99.200 -91.000 PHE 427 1.000 -13.529 14.906 -6.346 -99.200 -91.000 TYR 430 0.840 -18.559 15.732 -9.700 -99.200 -91.000 TYR 436 0.840 -21.099 26.986 -15.351 -99.200 -91.000 PHE 440 1.000 -26.695 26.829 -18.856 -99.200 -91.000 PHE 441 1.000 -35.661 25.266 -13.610 -99.200 -91.000 PHE 455 1.000 -40.523 21.320 -14.723 -99.200 -91.000 PHE 460 1.000 -41.609 16.650 -16.951 -99.200 -91.000 PHE 463 1.000 -35.740 23.052 -18.475 -99.200 -91.000 TRP 466 1.040 -34.799 28.032 -23.123 -99.200 -91.000 TRP6 466 1.020 -32.974 27.818 -21.633 -99.200 -91.000 HIS 472 0.900 -28.939 19.812 -24.388 -99.200 -91.000 PHE 478 1.000 -21.085 30.688 -29.081 -99.200 -91.000 PHE 497 1.000 -26.735 25.565 -5.819 -99.200 -91.000 TYR 500 0.840 -32.833 25.185 -6.631 -99.200 -91.000 TYR 505 0.840 -33.636 22.541 0.362 -99.200 -91.000 TYR 509 0.840 -35.526 21.146 6.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoaA1 MET 1 HA 0.03 -0.15 0.23 -0.75 4.52 3.87 3hoaA1 MET 1 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 3hoaA1 MET 1 HB3 0.07 0.03 0.06 -0.04 2.03 2.14 3hoaA1 MET 1 HG2 0.07 0.16 -0.29 -0.04 2.63 2.52 3hoaA1 MET 1 HG3 0.05 -0.10 -0.09 -0.04 2.56 2.38 3hoaA1 MET 1 HE3 0.21 -0.01 -0.07 -0.04 2.10 2.19 3hoaA1 THR 2 H 0.02 0.01 0.11 -0.55 8.28 7.87 3hoaA1 THR 2 HA 0.02 0.22 0.51 -0.75 4.39 4.39 3hoaA1 THR 2 HB 0.02 0.02 0.18 -0.04 4.32 4.49 3hoaA1 THR 2 HG23 0.01 0.03 0.08 -0.04 1.22 1.31 3hoaA1 PRO 3 HA 0.06 0.17 0.38 -0.51 4.44 4.54 3hoaA1 PRO 3 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 3hoaA1 PRO 3 HB3 0.03 0.37 0.18 -0.04 2.02 2.56 3hoaA1 PRO 3 HG2 0.01 -0.10 0.16 -0.04 2.03 2.05 3hoaA1 PRO 3 HG3 0.01 0.09 0.16 -0.04 2.03 2.25 3hoaA1 PRO 3 HD2 0.02 0.03 0.29 -0.04 3.68 3.97 3hoaA1 PRO 3 HD3 0.02 0.27 0.23 -0.04 3.65 4.14 3hoaA1 GLU 4 H 0.03 0.14 -0.16 -0.55 8.60 8.05 3hoaA1 GLU 4 HA 0.07 0.09 0.36 -0.75 4.29 4.05 3hoaA1 GLU 4 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 3hoaA1 GLU 4 HB3 0.04 0.06 0.01 -0.04 1.99 2.05 3hoaA1 GLU 4 HG2 0.01 0.06 0.03 -0.04 2.34 2.41 3hoaA1 GLU 4 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3hoaA1 ALA 5 H 0.02 0.09 -0.28 -0.55 8.40 7.68 3hoaA1 ALA 5 HA -0.04 0.05 0.39 -0.75 4.34 3.98 3hoaA1 ALA 5 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 3hoaA1 ALA 6 H 0.01 0.40 -0.34 -0.55 8.40 7.93 3hoaA1 ALA 6 HA -0.22 0.02 0.40 -0.75 4.34 3.78 3hoaA1 ALA 6 HB3 0.12 0.07 0.08 -0.04 1.41 1.64 3hoaA1 TYR 7 H 0.12 0.64 -0.06 -0.55 8.29 8.44 3hoaA1 TYR 7 HA -0.01 0.03 0.35 -0.75 4.56 4.17 3hoaA1 TYR 7 HB2 0.03 0.02 0.10 -0.04 3.06 3.17 3hoaA1 TYR 7 HB3 -0.00 0.07 0.15 -0.04 2.98 3.15 3hoaA1 TYR 7 HD2 0.12 0.02 -0.05 -0.04 7.15 7.20 3hoaA1 TYR 7 HE2 0.13 0.04 -0.02 -0.04 6.85 6.96 3hoaA1 GLN 8 H -0.04 0.57 -0.24 -0.55 8.47 8.22 3hoaA1 GLN 8 HA -0.20 0.00 0.39 -0.75 4.36 3.80 3hoaA1 GLN 8 HB2 -0.02 0.07 0.11 -0.04 2.15 2.26 3hoaA1 GLN 8 HB3 -0.13 0.08 0.12 -0.04 2.02 2.05 3hoaA1 GLN 8 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.27 3hoaA1 GLN 8 HG3 -0.10 -0.01 -0.09 -0.04 2.39 2.14 3hoaA1 GLN 8 HE21 -0.01 0.03 0.01 -0.04 6.97 6.95 3hoaA1 GLN 8 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.60 3hoaA1 ASN 9 H -0.47 0.59 -0.09 -0.55 8.53 8.01 3hoaA1 ASN 9 HA -0.48 -0.00 0.48 -0.75 4.76 4.01 3hoaA1 ASN 9 HB2 -1.60 0.13 0.17 -0.04 2.88 1.53 3hoaA1 ASN 9 HB3 -1.82 -0.06 0.02 -0.04 2.79 0.89 3hoaA1 ASN 9 HD21 -0.08 -0.09 -0.04 -0.04 7.03 6.78 3hoaA1 ASN 9 HD22 -0.31 0.01 -0.07 -0.04 7.74 7.32 3hoaA1 LEU 10 H -0.76 0.59 -0.17 -0.55 8.37 7.48 3hoaA1 LEU 10 HA -0.50 -0.01 0.42 -0.75 4.35 3.50 3hoaA1 LEU 10 HB2 -0.25 0.01 0.06 -0.04 1.64 1.43 3hoaA1 LEU 10 HB3 -0.39 0.11 0.18 -0.04 1.64 1.51 3hoaA1 LEU 10 HG -1.35 0.01 -0.15 -0.04 1.64 0.11 3hoaA1 LEU 10 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 3hoaA1 LEU 10 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.00 3hoaA1 LEU 11 H -0.53 0.75 0.01 -0.55 8.37 8.05 3hoaA1 LEU 11 HA -0.21 0.02 0.37 -0.75 4.35 3.77 3hoaA1 LEU 11 HB2 -0.48 0.02 0.12 -0.04 1.64 1.25 3hoaA1 LEU 11 HB3 -0.25 0.04 0.16 -0.04 1.64 1.56 3hoaA1 LEU 11 HG 0.02 0.01 -0.18 -0.04 1.64 1.44 3hoaA1 LEU 11 HD13 0.27 0.00 0.00 -0.04 0.93 1.16 3hoaA1 LEU 11 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3hoaA1 GLU 12 H -0.23 0.54 -0.12 -0.55 8.60 8.25 3hoaA1 GLU 12 HA -0.03 0.01 0.42 -0.75 4.29 3.94 3hoaA1 GLU 12 HB2 -0.16 0.11 0.20 -0.04 2.09 2.20 3hoaA1 GLU 12 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 3hoaA1 GLU 12 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.29 3hoaA1 GLU 12 HG3 -0.08 0.02 0.08 -0.04 2.34 2.32 3hoaA1 PHE 13 H -0.11 0.66 -0.09 -0.55 8.34 8.25 3hoaA1 PHE 13 HA -0.04 -0.04 0.47 -0.75 4.62 4.26 3hoaA1 PHE 13 HB2 -0.08 0.03 0.16 -0.04 3.15 3.22 3hoaA1 PHE 13 HB3 -0.11 0.08 0.19 -0.04 3.06 3.18 3hoaA1 PHE 13 HD2 0.06 0.02 -0.04 -0.04 7.28 7.27 3hoaA1 PHE 13 HE2 0.03 0.14 0.06 -0.04 7.38 7.57 3hoaA1 PHE 13 HZ 0.02 -0.01 0.09 -0.04 7.32 7.38 3hoaA1 GLN 14 H -0.21 0.82 0.01 -0.55 8.47 8.54 3hoaA1 GLN 14 HA -0.19 -0.01 0.47 -0.75 4.36 3.88 3hoaA1 GLN 14 HB2 -0.49 0.10 0.15 -0.04 2.15 1.86 3hoaA1 GLN 14 HB3 -0.24 -0.03 0.07 -0.04 2.02 1.78 3hoaA1 GLN 14 HG2 -0.68 0.14 0.13 -0.04 2.40 1.95 3hoaA1 GLN 14 HG3 -2.31 -0.06 0.00 -0.04 2.39 -0.03 3hoaA1 GLN 14 HE21 -0.11 0.05 0.03 -0.04 6.97 6.90 3hoaA1 GLN 14 HE22 -0.93 -0.02 0.04 -0.04 7.69 6.74 3hoaA1 ARG 15 H -0.06 0.60 -0.08 -0.55 8.46 8.36 3hoaA1 ARG 15 HA -0.04 0.16 0.65 -0.75 4.34 4.36 3hoaA1 ARG 15 HB2 0.09 0.07 0.18 -0.04 1.90 2.19 3hoaA1 ARG 15 HB3 0.22 -0.09 0.02 -0.04 1.80 1.90 3hoaA1 ARG 15 HG2 0.03 0.17 0.05 -0.04 1.67 1.88 3hoaA1 ARG 15 HG3 0.10 0.03 0.03 -0.04 1.67 1.80 3hoaA1 ARG 15 HD2 0.21 0.03 -0.01 -0.04 3.22 3.41 3hoaA1 ARG 15 HD3 0.14 0.01 -0.09 -0.04 3.22 3.23 3hoaA1 GLU 16 H -0.02 0.55 -0.09 -0.55 8.60 8.49 3hoaA1 GLU 16 HA 0.19 -0.02 0.44 -0.75 4.29 4.15 3hoaA1 GLU 16 HB2 -0.04 0.14 0.21 -0.04 2.09 2.37 3hoaA1 GLU 16 HB3 -0.23 0.17 0.20 -0.04 1.99 2.09 3hoaA1 GLU 16 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.22 3hoaA1 GLU 16 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.16 3hoaA1 THR 17 H -0.20 0.51 -0.18 -0.55 8.28 7.86 3hoaA1 THR 17 HA -0.10 -0.05 0.41 -0.75 4.39 3.91 3hoaA1 THR 17 HB -0.13 0.25 0.15 -0.04 4.32 4.55 3hoaA1 THR 17 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 3hoaA1 ALA 18 H -0.06 0.40 -0.29 -0.55 8.40 7.90 3hoaA1 ALA 18 HA -0.10 -0.02 0.45 -0.75 4.34 3.92 3hoaA1 ALA 18 HB3 -0.43 0.07 0.21 -0.04 1.41 1.21 3hoaA1 TYR 19 H 0.19 0.65 -0.04 -0.55 8.29 8.54 3hoaA1 TYR 19 HA 0.38 0.03 0.42 -0.75 4.56 4.65 3hoaA1 TYR 19 HB2 0.09 0.13 0.23 -0.04 3.06 3.46 3hoaA1 TYR 19 HB3 0.07 -0.08 -0.01 -0.04 2.98 2.92 3hoaA1 TYR 19 HD2 0.05 0.00 -0.06 -0.04 7.15 7.11 3hoaA1 TYR 19 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.69 3hoaA1 LEU 20 H 0.14 0.58 -0.09 -0.55 8.37 8.45 3hoaA1 LEU 20 HA 0.09 -0.01 0.48 -0.75 4.35 4.16 3hoaA1 LEU 20 HB2 0.03 0.13 0.18 -0.04 1.64 1.93 3hoaA1 LEU 20 HB3 0.04 -0.08 0.05 -0.04 1.64 1.61 3hoaA1 LEU 20 HG 0.06 0.23 0.09 -0.04 1.64 1.97 3hoaA1 LEU 20 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 3hoaA1 LEU 20 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 3hoaA1 ALA 21 H 0.07 0.73 -0.07 -0.55 8.40 8.59 3hoaA1 ALA 21 HA 0.06 -0.04 0.47 -0.75 4.34 4.06 3hoaA1 ALA 21 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3hoaA1 SER 22 H 0.17 0.52 -0.29 -0.55 8.46 8.33 3hoaA1 SER 22 HA 0.15 -0.02 0.51 -0.75 4.49 4.38 3hoaA1 SER 22 HB2 0.18 0.20 0.26 -0.04 3.95 4.56 3hoaA1 SER 22 HB3 0.42 0.05 0.18 -0.04 3.93 4.55 3hoaA1 LEU 23 H 0.10 0.48 -0.40 -0.55 8.37 8.00 3hoaA1 LEU 23 HA 0.07 0.04 0.54 -0.75 4.35 4.24 3hoaA1 LEU 23 HB2 0.06 0.23 0.18 -0.04 1.64 2.07 3hoaA1 LEU 23 HB3 0.06 -0.10 0.05 -0.04 1.64 1.60 3hoaA1 LEU 23 HG 0.08 0.19 0.10 -0.04 1.64 1.97 3hoaA1 LEU 23 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 3hoaA1 LEU 23 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3hoaA1 GLY 24 H 0.07 0.41 -0.19 -0.55 8.43 8.18 3hoaA1 GLY 24 HA2 0.06 -0.01 0.44 -0.51 4.01 3.98 3hoaA1 GLY 24 HA3 0.06 0.11 0.32 -0.51 4.01 3.99 3hoaA1 ALA 25 H 0.09 0.37 -0.15 -0.55 8.40 8.17 3hoaA1 ALA 25 HA 0.11 0.01 0.42 -0.75 4.34 4.12 3hoaA1 ALA 25 HB3 0.11 0.07 0.09 -0.04 1.41 1.64 3hoaA1 LEU 26 H 0.10 0.48 -0.27 -0.55 8.37 8.13 3hoaA1 LEU 26 HA 0.17 0.01 0.37 -0.75 4.35 4.15 3hoaA1 LEU 26 HB2 0.04 0.10 0.13 -0.04 1.64 1.88 3hoaA1 LEU 26 HB3 0.09 0.16 0.13 -0.04 1.64 1.97 3hoaA1 LEU 26 HG 0.17 -0.07 -0.12 -0.04 1.64 1.57 3hoaA1 LEU 26 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 3hoaA1 LEU 26 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 3hoaA1 ALA 27 H 0.11 0.41 -0.31 -0.55 8.40 8.07 3hoaA1 ALA 27 HA 0.12 -0.02 0.45 -0.75 4.34 4.13 3hoaA1 ALA 27 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3hoaA1 ALA 28 H 0.11 0.57 -0.17 -0.55 8.40 8.37 3hoaA1 ALA 28 HA 0.02 -0.00 0.45 -0.75 4.34 4.06 3hoaA1 ALA 28 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 3hoaA1 TRP 29 H 0.35 0.60 -0.18 -0.55 7.97 8.19 3hoaA1 TRP 29 HA 0.30 0.04 0.32 -0.75 4.62 4.53 3hoaA1 TRP 29 HB2 0.18 0.02 -0.00 -0.04 3.23 3.38 3hoaA1 TRP 29 HB3 0.10 0.11 0.13 -0.04 3.23 3.53 3hoaA1 TRP 29 HD1 0.13 0.00 -0.16 -0.04 7.22 7.15 3hoaA1 TRP 29 HE1 -0.01 0.04 -0.18 -0.04 10.20 10.00 3hoaA1 TRP 29 HE3 0.06 0.12 -0.05 -0.04 7.59 7.67 3hoaA1 TRP 29 HZ2 0.03 0.01 -0.14 -0.04 7.44 7.30 3hoaA1 TRP 29 HZ3 0.03 -0.02 -0.06 -0.04 7.13 7.05 3hoaA1 TRP 29 HH2 0.03 -0.00 -0.09 -0.04 7.19 7.09 3hoaA1 ASP 30 H 0.39 0.63 -0.14 -0.55 8.40 8.73 3hoaA1 ASP 30 HA -0.52 -0.08 0.42 -0.75 4.63 3.70 3hoaA1 ASP 30 HB2 0.37 0.09 0.11 -0.04 2.71 3.25 3hoaA1 ASP 30 HB3 0.12 0.11 0.15 -0.04 2.70 3.04 3hoaA1 GLN 31 H -0.01 0.57 -0.31 -0.55 8.47 8.16 3hoaA1 GLN 31 HA -0.12 -0.06 0.36 -0.75 4.36 3.78 3hoaA1 GLN 31 HB2 -0.02 0.13 0.14 -0.04 2.15 2.36 3hoaA1 GLN 31 HB3 -0.04 0.14 0.08 -0.04 2.02 2.16 3hoaA1 GLN 31 HG2 0.05 0.00 -0.07 -0.04 2.40 2.33 3hoaA1 GLN 31 HG3 -0.03 -0.10 0.03 -0.04 2.39 2.25 3hoaA1 GLN 31 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 3hoaA1 GLN 31 HE22 0.09 -0.01 -0.07 -0.04 7.69 7.67 3hoaA1 ARG 32 H -0.15 0.41 -0.43 -0.55 8.46 7.74 3hoaA1 ARG 32 HA -0.04 0.10 0.76 -0.75 4.34 4.41 3hoaA1 ARG 32 HB2 -0.12 0.11 0.02 -0.04 1.90 1.87 3hoaA1 ARG 32 HB3 -0.02 -0.12 0.12 -0.04 1.80 1.73 3hoaA1 ARG 32 HG2 -0.12 -0.06 -0.08 -0.04 1.67 1.37 3hoaA1 ARG 32 HG3 -0.19 0.08 -0.08 -0.04 1.67 1.44 3hoaA1 ARG 32 HD2 -0.41 -0.05 -0.06 -0.04 3.22 2.66 3hoaA1 ARG 32 HD3 -1.20 0.04 -0.08 -0.04 3.22 1.95 3hoaA1 THR 33 H -0.31 0.22 -0.29 -0.55 8.28 7.35 3hoaA1 THR 33 HA -0.17 0.26 1.17 -0.75 4.39 4.90 3hoaA1 THR 33 HB -0.45 -0.04 -0.06 -0.04 4.32 3.73 3hoaA1 THR 33 HG23 -0.39 0.02 -0.25 -0.04 1.22 0.56 3hoaA1 MET 34 H -0.40 0.17 0.25 -0.55 8.47 7.94 3hoaA1 MET 34 HA -0.10 0.23 0.94 -0.75 4.52 4.84 3hoaA1 MET 34 HB2 -0.07 -0.02 0.02 -0.04 2.15 2.04 3hoaA1 MET 34 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 3hoaA1 MET 34 HG2 -0.48 -0.03 -0.08 -0.04 2.63 2.00 3hoaA1 MET 34 HG3 0.13 -0.01 -0.04 -0.04 2.56 2.60 3hoaA1 MET 34 HE3 0.13 -0.00 -0.08 -0.04 2.10 2.10 3hoaA1 ILE 35 H -0.14 0.46 0.06 -0.55 8.25 8.08 3hoaA1 ILE 35 HA -0.07 -0.01 0.31 -0.75 4.18 3.66 3hoaA1 ILE 35 HB -0.14 -0.00 -0.09 -0.04 1.89 1.61 3hoaA1 ILE 35 HG12 -0.23 0.14 -0.10 -0.04 1.49 1.26 3hoaA1 ILE 35 HG13 -0.10 -0.05 0.01 -0.04 1.21 1.02 3hoaA1 ILE 35 HG23 -0.29 0.02 -0.12 -0.04 0.93 0.50 3hoaA1 ILE 35 HD13 -0.34 -0.00 -0.22 -0.04 0.88 0.28 3hoaA1 PRO 36 HA -0.01 0.17 0.57 -0.51 4.44 4.66 3hoaA1 PRO 36 HB2 0.00 -0.12 0.07 -0.04 2.28 2.19 3hoaA1 PRO 36 HB3 -0.00 0.11 0.13 -0.04 2.02 2.22 3hoaA1 PRO 36 HG2 -0.02 -0.15 0.03 -0.04 2.03 1.85 3hoaA1 PRO 36 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3hoaA1 PRO 36 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 3hoaA1 PRO 36 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 3hoaA1 LYS 37 H 0.03 0.15 0.16 -0.55 8.42 8.21 3hoaA1 LYS 37 HA 0.19 0.17 0.37 -0.75 4.32 4.30 3hoaA1 LYS 37 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 3hoaA1 LYS 37 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 3hoaA1 LYS 37 HG2 0.05 -0.02 -0.32 -0.04 1.46 1.13 3hoaA1 LYS 37 HG3 0.03 0.04 0.03 -0.04 1.46 1.53 3hoaA1 LYS 37 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3hoaA1 LYS 37 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 3hoaA1 LYS 37 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 3hoaA1 LYS 37 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 3hoaA1 LYS 38 H 0.04 0.08 -0.15 -0.55 8.42 7.84 3hoaA1 LYS 38 HA 0.09 0.17 0.65 -0.75 4.32 4.48 3hoaA1 LYS 38 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 3hoaA1 LYS 38 HB3 0.03 0.01 0.15 -0.04 1.79 1.94 3hoaA1 LYS 38 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 3hoaA1 LYS 38 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 3hoaA1 LYS 38 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3hoaA1 LYS 38 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 3hoaA1 LYS 38 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3hoaA1 LYS 38 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 3hoaA1 GLY 39 H 0.01 0.50 -0.46 -0.55 8.43 7.92 3hoaA1 GLY 39 HA2 0.04 0.10 0.59 -0.51 4.01 4.23 3hoaA1 GLY 39 HA3 -0.02 0.09 0.28 -0.51 4.01 3.85 3hoaA1 HIS 40 H 0.15 0.28 -0.26 -0.55 8.41 8.04 3hoaA1 HIS 40 HA 0.02 0.09 0.35 -0.75 4.63 4.34 3hoaA1 HIS 40 HB2 0.02 0.00 0.09 -0.04 3.26 3.33 3hoaA1 HIS 40 HB3 0.02 0.01 -0.02 -0.04 3.20 3.16 3hoaA1 HIS 40 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 3hoaA1 HIS 40 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 3hoaA1 GLU 41 H 0.13 0.19 -0.12 -0.55 8.60 8.25 3hoaA1 GLU 41 HA 0.08 0.08 0.40 -0.75 4.29 4.10 3hoaA1 GLU 41 HB2 0.08 0.03 0.05 -0.04 2.09 2.21 3hoaA1 GLU 41 HB3 0.07 0.02 0.01 -0.04 1.99 2.05 3hoaA1 GLU 41 HG2 0.06 0.02 0.02 -0.04 2.34 2.41 3hoaA1 GLU 41 HG3 0.08 -0.01 0.05 -0.04 2.34 2.41 3hoaA1 HIS 42 H 0.15 0.17 -0.31 -0.55 8.41 7.87 3hoaA1 HIS 42 HA 0.02 0.05 0.45 -0.75 4.63 4.40 3hoaA1 HIS 42 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 3hoaA1 HIS 42 HB3 0.00 0.15 0.12 -0.04 3.20 3.43 3hoaA1 HIS 42 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 3hoaA1 HIS 42 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 3hoaA1 ARG 43 H 0.03 0.49 -0.08 -0.55 8.46 8.35 3hoaA1 ARG 43 HA -0.13 0.00 0.39 -0.75 4.34 3.85 3hoaA1 ARG 43 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 3hoaA1 ARG 43 HB3 -0.02 0.11 0.15 -0.04 1.80 2.00 3hoaA1 ARG 43 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 3hoaA1 ARG 43 HG3 -0.01 -0.02 -0.17 -0.04 1.67 1.42 3hoaA1 ARG 43 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 3hoaA1 ARG 43 HD3 -0.03 -0.10 0.08 -0.04 3.22 3.12 3hoaA1 ALA 44 H 0.01 0.59 -0.11 -0.55 8.40 8.35 3hoaA1 ALA 44 HA 0.01 0.04 0.45 -0.75 4.34 4.08 3hoaA1 ALA 44 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3hoaA1 ARG 45 H -0.04 0.43 -0.23 -0.55 8.46 8.07 3hoaA1 ARG 45 HA -0.01 0.00 0.45 -0.75 4.34 4.02 3hoaA1 ARG 45 HB2 -0.06 0.13 0.16 -0.04 1.90 2.09 3hoaA1 ARG 45 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 3hoaA1 ARG 45 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3hoaA1 ARG 45 HG3 0.03 0.29 0.12 -0.04 1.67 2.06 3hoaA1 ARG 45 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 3hoaA1 ARG 45 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 3hoaA1 GLN 46 H -0.19 0.52 -0.18 -0.55 8.47 8.07 3hoaA1 GLN 46 HA -0.10 0.00 0.49 -0.75 4.36 4.00 3hoaA1 GLN 46 HB2 -0.14 0.17 0.22 -0.04 2.15 2.36 3hoaA1 GLN 46 HB3 -0.08 -0.04 0.01 -0.04 2.02 1.87 3hoaA1 GLN 46 HG2 -0.22 -0.05 0.02 -0.04 2.40 2.10 3hoaA1 GLN 46 HG3 -0.84 0.17 -0.01 -0.04 2.39 1.66 3hoaA1 GLN 46 HE21 0.09 -0.00 -0.03 -0.04 6.97 6.98 3hoaA1 GLN 46 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 3hoaA1 MET 47 H -0.04 0.64 -0.07 -0.55 8.47 8.45 3hoaA1 MET 47 HA 0.00 0.00 0.40 -0.75 4.52 4.17 3hoaA1 MET 47 HB2 0.00 0.14 0.19 -0.04 2.15 2.44 3hoaA1 MET 47 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 3hoaA1 MET 47 HG2 -0.01 0.26 0.05 -0.04 2.63 2.89 3hoaA1 MET 47 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 3hoaA1 MET 47 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 3hoaA1 ALA 48 H -0.01 0.55 -0.12 -0.55 8.40 8.27 3hoaA1 ALA 48 HA 0.01 0.03 0.45 -0.75 4.34 4.07 3hoaA1 ALA 48 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3hoaA1 ALA 49 H -0.01 0.52 -0.26 -0.55 8.40 8.10 3hoaA1 ALA 49 HA 0.01 -0.01 0.48 -0.75 4.34 4.06 3hoaA1 ALA 49 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 3hoaA1 LEU 50 H 0.01 0.65 -0.06 -0.55 8.37 8.42 3hoaA1 LEU 50 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 3hoaA1 LEU 50 HB2 0.02 0.02 0.12 -0.04 1.64 1.75 3hoaA1 LEU 50 HB3 0.02 0.14 0.18 -0.04 1.64 1.94 3hoaA1 LEU 50 HG 0.04 -0.01 -0.14 -0.04 1.64 1.48 3hoaA1 LEU 50 HD13 0.04 -0.01 0.00 -0.04 0.93 0.91 3hoaA1 LEU 50 HD23 0.04 -0.00 0.04 -0.04 0.89 0.93 3hoaA1 ALA 51 H 0.02 0.56 -0.18 -0.55 8.40 8.26 3hoaA1 ALA 51 HA 0.05 0.00 0.38 -0.75 4.34 4.01 3hoaA1 ALA 51 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3hoaA1 ARG 52 H 0.02 0.52 -0.20 -0.55 8.46 8.24 3hoaA1 ARG 52 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 3hoaA1 ARG 52 HB2 0.02 0.17 0.20 -0.04 1.90 2.25 3hoaA1 ARG 52 HB3 0.02 -0.07 0.03 -0.04 1.80 1.73 3hoaA1 ARG 52 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 3hoaA1 ARG 52 HG3 0.00 0.28 0.11 -0.04 1.67 2.02 3hoaA1 ARG 52 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 3hoaA1 ARG 52 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3hoaA1 LEU 53 H 0.04 0.47 -0.13 -0.55 8.37 8.20 3hoaA1 LEU 53 HA 0.05 -0.02 0.42 -0.75 4.35 4.04 3hoaA1 LEU 53 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 3hoaA1 LEU 53 HB3 0.03 0.16 0.21 -0.04 1.64 2.00 3hoaA1 LEU 53 HG 0.03 -0.02 -0.32 -0.04 1.64 1.29 3hoaA1 LEU 53 HD13 0.03 -0.02 0.03 -0.04 0.93 0.94 3hoaA1 LEU 53 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3hoaA1 LEU 54 H 0.05 0.73 0.01 -0.55 8.37 8.62 3hoaA1 LEU 54 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 3hoaA1 LEU 54 HB2 0.05 0.07 0.12 -0.04 1.64 1.85 3hoaA1 LEU 54 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3hoaA1 LEU 54 HG 0.04 0.19 0.02 -0.04 1.64 1.84 3hoaA1 LEU 54 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 3hoaA1 LEU 54 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 3hoaA1 HIS 55 H 0.15 0.66 -0.16 -0.55 8.41 8.52 3hoaA1 HIS 55 HA 0.03 0.02 0.38 -0.75 4.63 4.31 3hoaA1 HIS 55 HB2 0.02 0.03 0.13 -0.04 3.26 3.40 3hoaA1 HIS 55 HB3 0.02 0.11 0.18 -0.04 3.20 3.47 3hoaA1 HIS 55 HD2 0.01 0.02 0.02 -0.04 6.97 6.96 3hoaA1 HIS 55 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 3hoaA1 GLN 56 H 0.14 0.46 -0.18 -0.55 8.47 8.34 3hoaA1 GLN 56 HA 0.08 -0.00 0.39 -0.75 4.36 4.07 3hoaA1 GLN 56 HB2 0.10 -0.01 0.14 -0.04 2.15 2.33 3hoaA1 GLN 56 HB3 0.08 0.22 0.21 -0.04 2.02 2.49 3hoaA1 GLN 56 HG2 0.07 -0.05 0.00 -0.04 2.40 2.38 3hoaA1 GLN 56 HG3 0.08 -0.01 -0.22 -0.04 2.39 2.20 3hoaA1 GLN 56 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 3hoaA1 GLN 56 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.66 3hoaA1 ARG 57 H 0.06 0.44 -0.10 -0.55 8.46 8.30 3hoaA1 ARG 57 HA 0.25 -0.04 0.49 -0.75 4.34 4.29 3hoaA1 ARG 57 HB2 -0.00 0.13 0.21 -0.04 1.90 2.20 3hoaA1 ARG 57 HB3 -0.10 -0.04 0.06 -0.04 1.80 1.68 3hoaA1 ARG 57 HG2 0.03 -0.07 0.05 -0.04 1.67 1.64 3hoaA1 ARG 57 HG3 0.02 0.16 0.07 -0.04 1.67 1.89 3hoaA1 ARG 57 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 3hoaA1 ARG 57 HD3 -0.08 0.01 0.01 -0.04 3.22 3.11 3hoaA1 MET 58 H 0.02 0.70 -0.04 -0.55 8.47 8.61 3hoaA1 MET 58 HA 0.10 0.01 0.45 -0.75 4.52 4.33 3hoaA1 MET 58 HB2 -0.05 0.07 0.10 -0.04 2.15 2.23 3hoaA1 MET 58 HB3 0.02 -0.03 0.07 -0.04 2.03 2.05 3hoaA1 MET 58 HG2 0.04 -0.04 0.02 -0.04 2.63 2.60 3hoaA1 MET 58 HG3 0.02 0.03 0.05 -0.04 2.56 2.62 3hoaA1 MET 58 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.08 3hoaA1 THR 59 H -0.05 0.35 -0.39 -0.55 8.28 7.64 3hoaA1 THR 59 HA 0.01 0.20 0.87 -0.75 4.39 4.71 3hoaA1 THR 59 HB -0.11 -0.10 0.11 -0.04 4.32 4.18 3hoaA1 THR 59 HG23 -0.36 -0.00 -0.22 -0.04 1.22 0.60 3hoaA1 ASP 60 H 0.09 0.32 -0.24 -0.55 8.40 8.02 3hoaA1 ASP 60 HA -0.02 0.05 0.48 -0.75 4.63 4.39 3hoaA1 ASP 60 HB2 0.13 0.20 0.28 -0.04 2.71 3.27 3hoaA1 ASP 60 HB3 -0.12 -0.06 0.20 -0.04 2.70 2.68 3hoaA1 PRO 61 HA 0.02 0.11 0.46 -0.51 4.44 4.53 3hoaA1 PRO 61 HB2 -0.11 -0.02 0.06 -0.04 2.28 2.17 3hoaA1 PRO 61 HB3 -0.04 0.10 0.17 -0.04 2.02 2.21 3hoaA1 PRO 61 HG2 -0.16 -0.04 0.08 -0.04 2.03 1.87 3hoaA1 PRO 61 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 3hoaA1 PRO 61 HD2 -0.08 0.04 0.29 -0.04 3.68 3.89 3hoaA1 PRO 61 HD3 -0.03 0.26 0.28 -0.04 3.65 4.11 3hoaA1 ARG 62 H -0.42 0.14 -0.40 -0.55 8.46 7.22 3hoaA1 ARG 62 HA -0.81 0.04 0.43 -0.75 4.34 3.26 3hoaA1 ARG 62 HB2 -1.04 0.05 0.03 -0.04 1.90 0.90 3hoaA1 ARG 62 HB3 -2.53 0.01 -0.01 -0.04 1.80 -0.77 3hoaA1 ARG 62 HG2 -0.68 0.01 0.02 -0.04 1.67 0.97 3hoaA1 ARG 62 HG3 -0.51 -0.03 0.01 -0.04 1.67 1.10 3hoaA1 ARG 62 HD2 -0.25 0.00 0.01 -0.04 3.22 2.95 3hoaA1 ARG 62 HD3 -0.36 -0.00 0.03 -0.04 3.22 2.84 3hoaA1 ILE 63 H -0.48 0.51 -0.24 -0.55 8.25 7.49 3hoaA1 ILE 63 HA -0.12 -0.01 0.35 -0.75 4.18 3.65 3hoaA1 ILE 63 HB -0.62 0.17 0.04 -0.04 1.89 1.44 3hoaA1 ILE 63 HG12 -0.01 -0.10 0.03 -0.04 1.49 1.37 3hoaA1 ILE 63 HG13 -0.22 -0.07 0.09 -0.04 1.21 0.97 3hoaA1 ILE 63 HG23 -0.39 -0.00 -0.08 -0.04 0.93 0.41 3hoaA1 ILE 63 HD13 0.17 0.05 0.02 -0.04 0.88 1.08 3hoaA1 GLY 64 H -0.51 0.24 -0.29 -0.55 8.43 7.32 3hoaA1 GLY 64 HA2 -0.37 0.07 0.43 -0.51 4.01 3.62 3hoaA1 GLY 64 HA3 -0.15 0.08 0.27 -0.51 4.01 3.70 3hoaA1 GLU 65 H -0.33 0.41 -0.09 -0.55 8.60 8.05 3hoaA1 GLU 65 HA -0.11 0.03 0.41 -0.75 4.29 3.87 3hoaA1 GLU 65 HB2 -0.58 0.07 0.18 -0.04 2.09 1.72 3hoaA1 GLU 65 HB3 -0.23 -0.03 0.02 -0.04 1.99 1.71 3hoaA1 GLU 65 HG2 -0.15 -0.03 0.03 -0.04 2.34 2.15 3hoaA1 GLU 65 HG3 -0.24 0.19 0.09 -0.04 2.34 2.35 3hoaA1 TRP 66 H -0.29 0.69 -0.08 -0.55 7.97 7.74 3hoaA1 TRP 66 HA -0.06 -0.00 0.43 -0.75 4.62 4.24 3hoaA1 TRP 66 HB2 -0.18 0.10 0.12 -0.04 3.23 3.23 3hoaA1 TRP 66 HB3 -0.09 -0.02 -0.04 -0.04 3.23 3.04 3hoaA1 TRP 66 HD1 -0.07 -0.03 -0.03 -0.04 7.22 7.06 3hoaA1 TRP 66 HE1 -0.09 -0.03 -0.03 -0.04 10.20 10.01 3hoaA1 TRP 66 HE3 -0.31 0.03 -0.15 -0.04 7.59 7.12 3hoaA1 TRP 66 HZ2 -0.16 -0.02 -0.03 -0.04 7.44 7.19 3hoaA1 TRP 66 HZ3 -0.75 0.03 -0.10 -0.04 7.13 6.27 3hoaA1 TRP 66 HH2 -0.44 -0.00 -0.04 -0.04 7.19 6.66 3hoaA1 LEU 67 H 0.05 0.64 -0.10 -0.55 8.37 8.41 3hoaA1 LEU 67 HA 0.14 -0.06 0.37 -0.75 4.35 4.05 3hoaA1 LEU 67 HB2 -0.05 0.14 0.21 -0.04 1.64 1.89 3hoaA1 LEU 67 HB3 0.06 -0.05 0.00 -0.04 1.64 1.62 3hoaA1 LEU 67 HG 0.01 0.05 0.08 -0.04 1.64 1.74 3hoaA1 LEU 67 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 3hoaA1 LEU 67 HD23 0.25 -0.03 0.04 -0.04 0.89 1.11 3hoaA1 GLU 68 H 0.02 0.52 -0.31 -0.55 8.60 8.28 3hoaA1 GLU 68 HA 0.04 0.01 0.43 -0.75 4.29 4.01 3hoaA1 GLU 68 HB2 0.01 0.03 0.11 -0.04 2.09 2.21 3hoaA1 GLU 68 HB3 0.01 0.11 0.10 -0.04 1.99 2.18 3hoaA1 GLU 68 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 3hoaA1 GLU 68 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 3hoaA1 LYS 69 H 0.08 0.35 -0.28 -0.55 8.42 8.03 3hoaA1 LYS 69 HA 0.05 0.06 0.50 -0.75 4.32 4.17 3hoaA1 LYS 69 HB2 0.14 0.13 0.19 -0.04 1.87 2.28 3hoaA1 LYS 69 HB3 0.08 -0.11 -0.01 -0.04 1.79 1.70 3hoaA1 LYS 69 HG2 0.07 0.22 0.09 -0.04 1.46 1.80 3hoaA1 LYS 69 HG3 0.13 -0.09 -0.00 -0.04 1.46 1.45 3hoaA1 LYS 69 HD2 0.05 0.05 0.01 -0.04 1.69 1.77 3hoaA1 LYS 69 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 3hoaA1 LYS 69 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3hoaA1 LYS 69 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 3hoaA1 VAL 70 H 0.11 0.37 -0.13 -0.55 8.24 8.04 3hoaA1 VAL 70 HA 0.06 -0.03 0.62 -0.75 4.13 4.03 3hoaA1 VAL 70 HB 0.16 0.10 0.05 -0.04 2.12 2.40 3hoaA1 VAL 70 HG13 0.08 -0.05 -0.11 -0.04 0.97 0.86 3hoaA1 VAL 70 HG23 0.19 0.07 -0.04 -0.04 0.95 1.13 3hoaA1 GLU 71 H 0.07 0.61 0.01 -0.55 8.60 8.75 3hoaA1 GLU 71 HA 0.03 -0.07 0.45 -0.75 4.29 3.95 3hoaA1 GLU 71 HB2 0.04 0.08 0.12 -0.04 2.09 2.29 3hoaA1 GLU 71 HB3 0.03 -0.05 0.02 -0.04 1.99 1.96 3hoaA1 GLU 71 HG2 0.06 -0.07 0.01 -0.04 2.34 2.30 3hoaA1 GLU 71 HG3 0.08 0.27 0.16 -0.04 2.34 2.81 3hoaA1 GLY 72 H 0.01 0.11 0.16 -0.55 8.43 8.16 3hoaA1 GLY 72 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 3hoaA1 GLY 72 HA3 0.01 0.11 0.48 -0.51 4.01 4.10 3hoaA1 SER 73 H 0.01 0.40 -0.40 -0.55 8.46 7.92 3hoaA1 SER 73 HA 0.00 0.16 0.61 -0.75 4.49 4.51 3hoaA1 SER 73 HB2 0.00 -0.13 0.22 -0.04 3.95 4.00 3hoaA1 SER 73 HB3 0.02 0.30 0.09 -0.04 3.93 4.29 3hoaA1 PRO 74 HA -0.02 0.12 0.49 -0.51 4.44 4.53 3hoaA1 PRO 74 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.25 3hoaA1 PRO 74 HB3 -0.02 0.04 0.12 -0.04 2.02 2.13 3hoaA1 PRO 74 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 3hoaA1 PRO 74 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 3hoaA1 PRO 74 HD2 -0.01 0.04 0.24 -0.04 3.68 3.92 3hoaA1 PRO 74 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 3hoaA1 LEU 75 H -0.04 0.14 -0.25 -0.55 8.37 7.67 3hoaA1 LEU 75 HA -0.09 0.06 0.40 -0.75 4.35 3.96 3hoaA1 LEU 75 HB2 -0.10 0.08 0.00 -0.04 1.64 1.59 3hoaA1 LEU 75 HB3 -0.26 -0.01 -0.05 -0.04 1.64 1.28 3hoaA1 LEU 75 HG -0.05 -0.05 -0.01 -0.04 1.64 1.49 3hoaA1 LEU 75 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.69 3hoaA1 LEU 75 HD23 -0.11 0.00 0.02 -0.04 0.89 0.75 3hoaA1 VAL 76 H -0.06 0.32 -0.42 -0.55 8.24 7.54 3hoaA1 VAL 76 HA -0.09 0.16 0.92 -0.75 4.13 4.36 3hoaA1 VAL 76 HB -0.05 0.04 0.09 -0.04 2.12 2.16 3hoaA1 VAL 76 HG13 -0.07 -0.03 -0.33 -0.04 0.97 0.50 3hoaA1 VAL 76 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 3hoaA1 GLN 77 H -0.04 0.30 -0.28 -0.55 8.47 7.90 3hoaA1 GLN 77 HA -0.02 0.08 0.34 -0.75 4.36 4.00 3hoaA1 GLN 77 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 3hoaA1 GLN 77 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 3hoaA1 GLN 77 HG2 -0.02 0.07 -0.02 -0.04 2.40 2.39 3hoaA1 GLN 77 HG3 -0.03 0.02 0.20 -0.04 2.39 2.54 3hoaA1 GLN 77 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 3hoaA1 GLN 77 HE22 -0.01 0.07 -0.06 -0.04 7.69 7.65 3hoaA1 ASP 78 H -0.05 0.08 -0.22 -0.55 8.40 7.67 3hoaA1 ASP 78 HA -0.03 0.18 0.66 -0.75 4.63 4.69 3hoaA1 ASP 78 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 3hoaA1 ASP 78 HB3 -0.05 -0.04 0.15 -0.04 2.70 2.72 3hoaA1 PRO 79 HA -0.06 0.11 0.37 -0.51 4.44 4.35 3hoaA1 PRO 79 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 3hoaA1 PRO 79 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 3hoaA1 PRO 79 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.02 3hoaA1 PRO 79 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 3hoaA1 PRO 79 HD2 -0.02 -0.01 0.28 -0.04 3.68 3.89 3hoaA1 PRO 79 HD3 -0.02 0.35 0.31 -0.04 3.65 4.25 3hoaA1 LEU 80 H -0.05 0.01 -0.36 -0.55 8.37 7.43 3hoaA1 LEU 80 HA -0.17 0.30 0.76 -0.75 4.35 4.49 3hoaA1 LEU 80 HB2 -0.04 -0.07 -0.03 -0.04 1.64 1.47 3hoaA1 LEU 80 HB3 -0.09 0.04 0.10 -0.04 1.64 1.65 3hoaA1 LEU 80 HG 0.01 -0.08 -0.07 -0.04 1.64 1.47 3hoaA1 LEU 80 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.96 3hoaA1 LEU 80 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 3hoaA1 SER 81 H -0.09 0.38 -0.27 -0.55 8.46 7.92 3hoaA1 SER 81 HA -0.10 0.10 0.49 -0.75 4.49 4.23 3hoaA1 SER 81 HB2 -0.10 -0.10 0.18 -0.04 3.95 3.89 3hoaA1 SER 81 HB3 -0.08 -0.00 0.14 -0.04 3.93 3.96 3hoaA1 ASP 82 H -0.11 0.14 0.18 -0.55 8.40 8.06 3hoaA1 ASP 82 HA -0.22 0.17 0.42 -0.75 4.63 4.25 3hoaA1 ASP 82 HB2 -0.05 -0.09 0.15 -0.04 2.71 2.67 3hoaA1 ASP 82 HB3 -0.10 0.04 0.01 -0.04 2.70 2.61 3hoaA1 ALA 83 H -0.15 0.07 -0.10 -0.55 8.40 7.67 3hoaA1 ALA 83 HA -0.16 0.06 0.35 -0.75 4.34 3.84 3hoaA1 ALA 83 HB3 -0.51 0.04 0.02 -0.04 1.41 0.93 3hoaA1 ALA 84 H -0.15 0.12 -0.21 -0.55 8.40 7.61 3hoaA1 ALA 84 HA -0.09 -0.02 0.37 -0.75 4.34 3.84 3hoaA1 ALA 84 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 3hoaA1 VAL 85 H -0.17 0.54 -0.23 -0.55 8.24 7.83 3hoaA1 VAL 85 HA -0.17 0.09 0.40 -0.75 4.13 3.70 3hoaA1 VAL 85 HB -0.24 0.04 0.14 -0.04 2.12 2.01 3hoaA1 VAL 85 HG13 -0.25 -0.01 -0.26 -0.04 0.97 0.42 3hoaA1 VAL 85 HG23 -0.24 0.05 0.03 -0.04 0.95 0.76 3hoaA1 ASN 86 H -0.30 0.53 -0.14 -0.55 8.53 8.08 3hoaA1 ASN 86 HA -0.79 -0.00 0.43 -0.75 4.76 3.65 3hoaA1 ASN 86 HB2 -0.42 0.09 0.14 -0.04 2.88 2.65 3hoaA1 ASN 86 HB3 -2.30 -0.03 0.02 -0.04 2.79 0.44 3hoaA1 ASN 86 HD21 -0.11 -0.03 -0.03 -0.04 7.03 6.81 3hoaA1 ASN 86 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.59 3hoaA1 VAL 87 H -0.13 0.64 -0.08 -0.55 8.24 8.12 3hoaA1 VAL 87 HA 0.40 -0.00 0.45 -0.75 4.13 4.22 3hoaA1 VAL 87 HB 0.03 0.09 0.13 -0.04 2.12 2.32 3hoaA1 VAL 87 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 3hoaA1 VAL 87 HG23 0.29 0.03 -0.02 -0.04 0.95 1.21 3hoaA1 ARG 88 H -0.07 0.70 -0.06 -0.55 8.46 8.47 3hoaA1 ARG 88 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 3hoaA1 ARG 88 HB2 -0.05 0.05 0.16 -0.04 1.90 2.03 3hoaA1 ARG 88 HB3 -0.08 0.16 0.21 -0.04 1.80 2.04 3hoaA1 ARG 88 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.45 3hoaA1 ARG 88 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.60 3hoaA1 ARG 88 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 3hoaA1 ARG 88 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3hoaA1 GLU 89 H -0.15 0.55 -0.08 -0.55 8.60 8.37 3hoaA1 GLU 89 HA -0.02 0.01 0.46 -0.75 4.29 4.00 3hoaA1 GLU 89 HB2 -0.32 0.03 0.15 -0.04 2.09 1.91 3hoaA1 GLU 89 HB3 -0.11 -0.06 0.07 -0.04 1.99 1.85 3hoaA1 GLU 89 HG2 -0.15 0.17 0.13 -0.04 2.34 2.45 3hoaA1 GLU 89 HG3 -0.17 -0.01 -0.00 -0.04 2.34 2.12 3hoaA1 TRP 90 H 0.02 0.57 -0.17 -0.55 7.97 7.84 3hoaA1 TRP 90 HA 0.04 0.02 0.54 -0.75 4.62 4.47 3hoaA1 TRP 90 HB2 0.04 0.07 0.21 -0.04 3.23 3.51 3hoaA1 TRP 90 HB3 0.04 -0.07 0.03 -0.04 3.23 3.19 3hoaA1 TRP 90 HD1 0.01 -0.02 0.02 -0.04 7.22 7.19 3hoaA1 TRP 90 HE1 -0.05 0.04 0.02 -0.04 10.20 10.16 3hoaA1 TRP 90 HE3 0.07 -0.02 -0.16 -0.04 7.59 7.44 3hoaA1 TRP 90 HZ2 -0.08 0.08 0.04 -0.04 7.44 7.45 3hoaA1 TRP 90 HZ3 -0.07 -0.05 -0.08 -0.04 7.13 6.89 3hoaA1 TRP 90 HH2 -0.23 -0.05 -0.02 -0.04 7.19 6.85 3hoaA1 ARG 91 H 0.22 0.62 -0.09 -0.55 8.46 8.65 3hoaA1 ARG 91 HA 0.22 -0.01 0.47 -0.75 4.34 4.27 3hoaA1 ARG 91 HB2 0.14 -0.04 0.13 -0.04 1.90 2.08 3hoaA1 ARG 91 HB3 0.11 0.21 0.23 -0.04 1.80 2.30 3hoaA1 ARG 91 HG2 0.08 -0.02 -0.00 -0.04 1.67 1.69 3hoaA1 ARG 91 HG3 0.10 0.03 -0.28 -0.04 1.67 1.47 3hoaA1 ARG 91 HD2 0.12 -0.00 -0.01 -0.04 3.22 3.29 3hoaA1 ARG 91 HD3 0.22 -0.05 0.11 -0.04 3.22 3.46 3hoaA1 GLN 92 H 0.11 0.44 -0.12 -0.55 8.47 8.35 3hoaA1 GLN 92 HA 0.07 0.04 0.44 -0.75 4.36 4.16 3hoaA1 GLN 92 HB2 0.05 0.09 0.17 -0.04 2.15 2.41 3hoaA1 GLN 92 HB3 0.06 0.09 0.16 -0.04 2.02 2.28 3hoaA1 GLN 92 HG2 0.05 -0.02 -0.05 -0.04 2.40 2.34 3hoaA1 GLN 92 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 3hoaA1 GLN 92 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 3hoaA1 GLN 92 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3hoaA1 ALA 93 H 0.14 0.59 -0.05 -0.55 8.40 8.53 3hoaA1 ALA 93 HA 0.07 -0.00 0.45 -0.75 4.34 4.11 3hoaA1 ALA 93 HB3 0.15 0.02 0.14 -0.04 1.41 1.67 3hoaA1 TYR 94 H 0.26 0.58 -0.20 -0.55 8.29 8.38 3hoaA1 TYR 94 HA 0.02 0.12 0.50 -0.75 4.56 4.45 3hoaA1 TYR 94 HB2 0.07 0.05 0.14 -0.04 3.06 3.28 3hoaA1 TYR 94 HB3 0.06 0.07 0.21 -0.04 2.98 3.28 3hoaA1 TYR 94 HD2 0.01 0.15 0.01 -0.04 7.15 7.28 3hoaA1 TYR 94 HE2 -0.04 0.03 -0.16 -0.04 6.85 6.63 3hoaA1 GLU 95 H 0.12 0.64 -0.08 -0.55 8.60 8.73 3hoaA1 GLU 95 HA -0.17 -0.03 0.43 -0.75 4.29 3.77 3hoaA1 GLU 95 HB2 0.04 0.13 0.16 -0.04 2.09 2.37 3hoaA1 GLU 95 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 3hoaA1 GLU 95 HG2 0.13 0.30 0.14 -0.04 2.34 2.88 3hoaA1 GLU 95 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 3hoaA1 ARG 96 H 0.01 0.45 -0.27 -0.55 8.46 8.10 3hoaA1 ARG 96 HA -0.01 0.02 0.46 -0.75 4.34 4.06 3hoaA1 ARG 96 HB2 0.02 0.11 0.23 -0.04 1.90 2.22 3hoaA1 ARG 96 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 3hoaA1 ARG 96 HG2 0.03 0.24 0.09 -0.04 1.67 1.99 3hoaA1 ARG 96 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 3hoaA1 ARG 96 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 3hoaA1 ARG 96 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3hoaA1 ALA 97 H -0.02 0.71 0.06 -0.55 8.40 8.60 3hoaA1 ALA 97 HA -0.02 -0.06 0.36 -0.75 4.34 3.87 3hoaA1 ALA 97 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 3hoaA1 ARG 98 H -0.21 0.53 -0.26 -0.55 8.46 7.97 3hoaA1 ARG 98 HA -0.13 -0.00 0.44 -0.75 4.34 3.89 3hoaA1 ARG 98 HB2 -0.30 0.10 0.10 -0.04 1.90 1.76 3hoaA1 ARG 98 HB3 -0.19 -0.10 -0.01 -0.04 1.80 1.46 3hoaA1 ARG 98 HG2 -0.29 -0.07 0.05 -0.04 1.67 1.33 3hoaA1 ARG 98 HG3 -0.62 0.13 0.08 -0.04 1.67 1.22 3hoaA1 ARG 98 HD2 -0.88 -0.07 -0.03 -0.04 3.22 2.20 3hoaA1 ARG 98 HD3 -1.12 0.03 -0.09 -0.04 3.22 2.00 3hoaA1 ALA 99 H -0.07 0.42 -0.27 -0.55 8.40 7.93 3hoaA1 ALA 99 HA -0.03 -0.05 0.42 -0.75 4.34 3.93 3hoaA1 ALA 99 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3hoaA1 ILE 100 H -0.01 0.47 -0.13 -0.55 8.25 8.04 3hoaA1 ILE 100 HA 0.00 0.03 0.59 -0.75 4.18 4.05 3hoaA1 ILE 100 HB 0.04 0.08 0.10 -0.04 1.89 2.07 3hoaA1 ILE 100 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.40 3hoaA1 ILE 100 HG13 -0.00 0.15 0.04 -0.04 1.21 1.36 3hoaA1 ILE 100 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 3hoaA1 ILE 100 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.78 3hoaA1 PRO 101 HA 0.02 0.12 0.47 -0.51 4.44 4.54 3hoaA1 PRO 101 HB2 -0.01 -0.25 0.13 -0.04 2.28 2.11 3hoaA1 PRO 101 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 3hoaA1 PRO 101 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 3hoaA1 PRO 101 HG3 -0.00 0.16 0.14 -0.04 2.03 2.28 3hoaA1 PRO 101 HD2 -0.00 -0.04 0.25 -0.04 3.68 3.85 3hoaA1 PRO 101 HD3 0.00 0.52 0.45 -0.04 3.65 4.58 3hoaA1 GLU 102 H 0.00 0.20 0.22 -0.55 8.60 8.47 3hoaA1 GLU 102 HA -0.23 0.17 0.41 -0.75 4.29 3.88 3hoaA1 GLU 102 HB2 -0.12 0.10 0.19 -0.04 2.09 2.21 3hoaA1 GLU 102 HB3 -0.13 -0.06 0.07 -0.04 1.99 1.83 3hoaA1 GLU 102 HG2 -1.44 0.09 0.07 -0.04 2.34 1.01 3hoaA1 GLU 102 HG3 -0.35 0.02 0.03 -0.04 2.34 2.00 3hoaA1 ARG 103 H -0.04 0.10 -0.19 -0.55 8.46 7.77 3hoaA1 ARG 103 HA -0.05 0.08 0.43 -0.75 4.34 4.05 3hoaA1 ARG 103 HB2 -0.02 0.03 0.01 -0.04 1.90 1.88 3hoaA1 ARG 103 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 3hoaA1 ARG 103 HG2 -0.03 -0.04 0.08 -0.04 1.67 1.64 3hoaA1 ARG 103 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 3hoaA1 ARG 103 HD2 -0.03 0.03 0.01 -0.04 3.22 3.18 3hoaA1 ARG 103 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.05 3hoaA1 LEU 104 H -0.02 0.20 -0.25 -0.55 8.37 7.74 3hoaA1 LEU 104 HA -0.02 0.02 0.45 -0.75 4.35 4.05 3hoaA1 LEU 104 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 3hoaA1 LEU 104 HB3 -0.01 0.20 0.11 -0.04 1.64 1.90 3hoaA1 LEU 104 HG -0.00 0.02 -0.21 -0.04 1.64 1.41 3hoaA1 LEU 104 HD13 -0.02 0.00 0.08 -0.04 0.93 0.96 3hoaA1 LEU 104 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3hoaA1 ALA 105 H -0.02 0.52 -0.15 -0.55 8.40 8.20 3hoaA1 ALA 105 HA 0.01 0.04 0.35 -0.75 4.34 3.99 3hoaA1 ALA 105 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3hoaA1 VAL 106 H -0.04 0.46 -0.24 -0.55 8.24 7.87 3hoaA1 VAL 106 HA -0.01 0.05 0.42 -0.75 4.13 3.83 3hoaA1 VAL 106 HB -0.04 0.04 0.18 -0.04 2.12 2.25 3hoaA1 VAL 106 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 3hoaA1 VAL 106 HG23 -0.07 0.07 0.05 -0.04 0.95 0.95 3hoaA1 GLU 107 H -0.02 0.65 0.02 -0.55 8.60 8.71 3hoaA1 GLU 107 HA -0.00 -0.03 0.40 -0.75 4.29 3.90 3hoaA1 GLU 107 HB2 -0.01 0.08 0.19 -0.04 2.09 2.31 3hoaA1 GLU 107 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.91 3hoaA1 GLU 107 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 3hoaA1 GLU 107 HG3 -0.02 0.31 0.19 -0.04 2.34 2.78 3hoaA1 LEU 108 H 0.00 0.77 -0.20 -0.55 8.37 8.40 3hoaA1 LEU 108 HA 0.03 -0.05 0.39 -0.75 4.35 3.97 3hoaA1 LEU 108 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 3hoaA1 LEU 108 HB3 0.02 0.12 0.12 -0.04 1.64 1.87 3hoaA1 LEU 108 HG 0.06 0.01 -0.16 -0.04 1.64 1.51 3hoaA1 LEU 108 HD13 0.06 -0.05 -0.01 -0.04 0.93 0.90 3hoaA1 LEU 108 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3hoaA1 ALA 109 H 0.02 0.58 -0.15 -0.55 8.40 8.31 3hoaA1 ALA 109 HA 0.04 0.03 0.44 -0.75 4.34 4.09 3hoaA1 ALA 109 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 3hoaA1 GLN 110 H 0.02 0.59 -0.16 -0.55 8.47 8.37 3hoaA1 GLN 110 HA 0.04 0.01 0.54 -0.75 4.36 4.19 3hoaA1 GLN 110 HB2 0.02 -0.01 0.08 -0.04 2.15 2.19 3hoaA1 GLN 110 HB3 0.02 0.13 0.16 -0.04 2.02 2.28 3hoaA1 GLN 110 HG2 0.03 -0.02 -0.27 -0.04 2.40 2.10 3hoaA1 GLN 110 HG3 0.03 -0.05 0.03 -0.04 2.39 2.36 3hoaA1 GLN 110 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 3hoaA1 GLN 110 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 3hoaA1 ALA 111 H 0.03 0.72 -0.01 -0.55 8.40 8.60 3hoaA1 ALA 111 HA 0.06 -0.04 0.47 -0.75 4.34 4.08 3hoaA1 ALA 111 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 3hoaA1 GLU 112 H 0.07 0.50 -0.25 -0.55 8.60 8.37 3hoaA1 GLU 112 HA 0.11 0.24 0.58 -0.75 4.29 4.46 3hoaA1 GLU 112 HB2 0.05 0.05 0.13 -0.04 2.09 2.29 3hoaA1 GLU 112 HB3 0.05 -0.09 0.04 -0.04 1.99 1.95 3hoaA1 GLU 112 HG2 0.11 -0.05 -0.21 -0.04 2.34 2.15 3hoaA1 GLU 112 HG3 0.08 0.24 0.10 -0.04 2.34 2.72 3hoaA1 SER 113 H 0.06 0.54 -0.05 -0.55 8.46 8.47 3hoaA1 SER 113 HA 0.06 0.01 0.37 -0.75 4.49 4.17 3hoaA1 SER 113 HB2 0.04 0.15 0.19 -0.04 3.95 4.30 3hoaA1 SER 113 HB3 0.06 0.04 0.17 -0.04 3.93 4.16 3hoaA1 GLU 114 H 0.11 0.58 -0.23 -0.55 8.60 8.52 3hoaA1 GLU 114 HA 0.13 -0.01 0.44 -0.75 4.29 4.09 3hoaA1 GLU 114 HB2 0.21 0.10 0.12 -0.04 2.09 2.49 3hoaA1 GLU 114 HB3 0.30 -0.09 0.03 -0.04 1.99 2.19 3hoaA1 GLU 114 HG2 0.11 -0.09 0.02 -0.04 2.34 2.33 3hoaA1 GLU 114 HG3 0.09 0.45 0.15 -0.04 2.34 3.00 3hoaA1 ALA 115 H 0.19 0.62 -0.11 -0.55 8.40 8.55 3hoaA1 ALA 115 HA 0.26 -0.08 0.41 -0.75 4.34 4.18 3hoaA1 ALA 115 HB3 0.26 0.06 0.15 -0.04 1.41 1.84 3hoaA1 GLU 116 H 0.14 0.78 -0.23 -0.55 8.60 8.75 3hoaA1 GLU 116 HA 0.18 -0.05 0.41 -0.75 4.29 4.08 3hoaA1 GLU 116 HB2 0.08 0.16 0.10 -0.04 2.09 2.39 3hoaA1 GLU 116 HB3 0.09 -0.07 -0.04 -0.04 1.99 1.94 3hoaA1 GLU 116 HG2 -0.10 -0.12 -0.08 -0.04 2.34 2.00 3hoaA1 GLU 116 HG3 0.03 0.20 -0.23 -0.04 2.34 2.29 3hoaA1 SER 117 H 0.11 0.56 -0.10 -0.55 8.46 8.48 3hoaA1 SER 117 HA 0.06 0.01 0.37 -0.75 4.49 4.18 3hoaA1 SER 117 HB2 0.06 0.04 0.13 -0.04 3.95 4.13 3hoaA1 SER 117 HB3 0.08 0.08 0.21 -0.04 3.93 4.27 3hoaA1 PHE 118 H 0.11 0.62 -0.06 -0.55 8.34 8.45 3hoaA1 PHE 118 HA -0.14 0.00 0.37 -0.75 4.62 4.10 3hoaA1 PHE 118 HB2 -0.61 0.03 0.11 -0.04 3.15 2.64 3hoaA1 PHE 118 HB3 -0.50 0.09 0.07 -0.04 3.06 2.68 3hoaA1 PHE 118 HD2 -0.08 0.01 -0.11 -0.04 7.28 7.06 3hoaA1 PHE 118 HE2 0.04 -0.11 -0.29 -0.04 7.38 6.98 3hoaA1 PHE 118 HZ 0.04 -0.09 -0.06 -0.04 7.32 7.16 3hoaA1 TRP 119 H 0.25 0.43 -0.43 -0.55 7.97 7.67 3hoaA1 TRP 119 HA -0.39 -0.04 0.46 -0.75 4.62 3.89 3hoaA1 TRP 119 HB2 -0.37 0.05 0.14 -0.04 3.23 3.01 3hoaA1 TRP 119 HB3 -0.13 0.18 0.29 -0.04 3.23 3.52 3hoaA1 TRP 119 HD1 -1.07 -0.07 -0.04 -0.04 7.22 6.00 3hoaA1 TRP 119 HE1 -0.21 0.34 -0.08 -0.04 10.20 10.21 3hoaA1 TRP 119 HE3 -0.11 0.11 0.08 -0.04 7.59 7.63 3hoaA1 TRP 119 HZ2 -0.10 0.18 -0.37 -0.04 7.44 7.10 3hoaA1 TRP 119 HZ3 -0.16 0.02 -0.01 -0.04 7.13 6.94 3hoaA1 TRP 119 HH2 -0.19 0.01 -0.05 -0.04 7.19 6.92 3hoaA1 GLU 120 H 0.13 0.61 0.07 -0.55 8.60 8.87 3hoaA1 GLU 120 HA -1.32 0.01 0.34 -0.75 4.29 2.57 3hoaA1 GLU 120 HB2 -0.18 -0.03 0.15 -0.04 2.09 1.98 3hoaA1 GLU 120 HB3 0.07 -0.03 0.13 -0.04 1.99 2.13 3hoaA1 GLU 120 HG2 -0.01 0.28 0.15 -0.04 2.34 2.71 3hoaA1 GLU 120 HG3 -0.11 -0.05 -0.10 -0.04 2.34 2.05 3hoaA1 GLU 121 H -0.41 0.12 -1.12 -0.55 8.60 6.65 3hoaA1 GLU 121 HA -0.29 0.13 0.90 -0.75 4.29 4.29 3hoaA1 GLU 121 HB2 -0.23 0.01 -0.03 -0.04 2.09 1.80 3hoaA1 GLU 121 HB3 -0.40 0.14 0.06 -0.04 1.99 1.74 3hoaA1 GLU 121 HG2 -0.29 -0.04 -0.11 -0.04 2.34 1.85 3hoaA1 GLU 121 HG3 -0.19 -0.03 0.07 -0.04 2.34 2.15 3hoaA1 ALA 122 H -0.53 0.42 0.27 -0.55 8.40 8.02 3hoaA1 ALA 122 HA -0.33 -0.03 0.70 -0.75 4.34 3.93 3hoaA1 ALA 122 HB3 -0.41 0.01 0.17 -0.04 1.41 1.14 3hoaA1 ARG 123 H -0.61 0.40 -0.09 -0.55 8.46 7.60 3hoaA1 ARG 123 HA -0.22 0.01 0.59 -0.75 4.34 3.96 3hoaA1 ARG 123 HB2 -1.10 0.01 0.01 -0.04 1.90 0.78 3hoaA1 ARG 123 HB3 -0.72 0.02 0.01 -0.04 1.80 1.08 3hoaA1 ARG 123 HG2 -0.16 -0.17 -0.10 -0.04 1.67 1.20 3hoaA1 ARG 123 HG3 -0.07 0.17 -0.04 -0.04 1.67 1.68 3hoaA1 ARG 123 HD2 -0.10 0.05 -0.01 -0.04 3.22 3.11 3hoaA1 ARG 123 HD3 -0.27 -0.05 -0.10 -0.04 3.22 2.76 3hoaA1 PRO 124 HA -0.13 -0.00 0.35 -0.51 4.44 4.16 3hoaA1 PRO 124 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 3hoaA1 PRO 124 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 3hoaA1 PRO 124 HG2 -0.22 0.13 0.11 -0.04 2.03 2.01 3hoaA1 PRO 124 HG3 -0.22 -0.01 0.05 -0.04 2.03 1.82 3hoaA1 PRO 124 HD2 -0.35 0.13 -0.38 -0.04 3.68 3.05 3hoaA1 PRO 124 HD3 -0.52 0.08 -0.05 -0.04 3.65 3.12 3hoaA1 ARG 125 H -0.18 0.14 -0.85 -0.55 8.46 7.02 3hoaA1 ARG 125 HA -0.06 0.04 0.57 -0.75 4.34 4.14 3hoaA1 ARG 125 HB2 -0.13 0.13 0.07 -0.04 1.90 1.94 3hoaA1 ARG 125 HB3 -0.13 0.04 0.08 -0.04 1.80 1.75 3hoaA1 ARG 125 HG2 -0.02 -0.14 0.01 -0.04 1.67 1.48 3hoaA1 ARG 125 HG3 -0.05 0.02 0.05 -0.04 1.67 1.65 3hoaA1 ARG 125 HD2 -0.05 -0.10 0.03 -0.04 3.22 3.06 3hoaA1 ARG 125 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 3hoaA1 ASP 126 H 0.01 0.12 0.08 -0.55 8.40 8.06 3hoaA1 ASP 126 HA 0.09 0.18 0.70 -0.75 4.63 4.85 3hoaA1 ASP 126 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 3hoaA1 ASP 126 HB3 0.11 0.02 0.21 -0.04 2.70 3.00 3hoaA1 ASP 127 H 0.00 0.58 -0.82 -0.55 8.40 7.61 3hoaA1 ASP 127 HA 0.09 -0.01 0.68 -0.75 4.63 4.64 3hoaA1 ASP 127 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 3hoaA1 ASP 127 HB3 -0.03 0.14 0.25 -0.04 2.70 3.02 3hoaA1 TRP 128 H 0.07 0.27 0.28 -0.55 7.97 8.04 3hoaA1 TRP 128 HA 0.03 0.21 0.72 -0.75 4.62 4.81 3hoaA1 TRP 128 HB2 -0.88 0.01 0.00 -0.04 3.23 2.32 3hoaA1 TRP 128 HB3 -1.19 0.03 0.12 -0.04 3.23 2.16 3hoaA1 TRP 128 HD1 -0.26 0.01 -0.14 -0.04 7.22 6.79 3hoaA1 TRP 128 HE1 -0.03 0.07 0.02 -0.04 10.20 10.22 3hoaA1 TRP 128 HE3 0.13 0.03 -0.08 -0.04 7.59 7.63 3hoaA1 TRP 128 HZ2 0.02 0.22 0.08 -0.04 7.44 7.72 3hoaA1 TRP 128 HZ3 0.33 0.09 -0.13 -0.04 7.13 7.38 3hoaA1 TRP 128 HH2 0.16 0.03 -0.01 -0.04 7.19 7.33 3hoaA1 ARG 129 H 0.06 0.08 0.13 -0.55 8.46 8.18 3hoaA1 ARG 129 HA -0.10 0.13 0.46 -0.75 4.34 4.07 3hoaA1 ARG 129 HB2 0.08 0.01 0.14 -0.04 1.90 2.09 3hoaA1 ARG 129 HB3 0.06 -0.00 0.07 -0.04 1.80 1.88 3hoaA1 ARG 129 HG2 0.01 0.04 -0.07 -0.04 1.67 1.61 3hoaA1 ARG 129 HG3 0.02 0.01 0.08 -0.04 1.67 1.74 3hoaA1 ARG 129 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 3hoaA1 ARG 129 HD3 0.06 -0.00 0.03 -0.04 3.22 3.27 3hoaA1 GLY 130 H 0.11 0.01 -0.35 -0.55 8.43 7.65 3hoaA1 GLY 130 HA2 0.07 0.16 0.55 -0.51 4.01 4.27 3hoaA1 GLY 130 HA3 0.35 0.05 0.22 -0.51 4.01 4.13 3hoaA1 PHE 131 H 0.25 0.08 -0.33 -0.55 8.34 7.77 3hoaA1 PHE 131 HA 0.16 0.10 0.49 -0.75 4.62 4.62 3hoaA1 PHE 131 HB2 0.23 0.09 0.06 -0.04 3.15 3.49 3hoaA1 PHE 131 HB3 -0.08 0.01 0.13 -0.04 3.06 3.09 3hoaA1 PHE 131 HD2 0.08 0.00 -0.03 -0.04 7.28 7.29 3hoaA1 PHE 131 HE2 0.23 0.06 -0.06 -0.04 7.38 7.57 3hoaA1 PHE 131 HZ 0.11 -0.05 -0.10 -0.04 7.32 7.23 3hoaA1 LEU 132 H -0.53 0.49 -0.14 -0.55 8.37 7.64 3hoaA1 LEU 132 HA -0.94 -0.03 0.31 -0.75 4.35 2.94 3hoaA1 LEU 132 HB2 -1.09 0.14 0.14 -0.04 1.64 0.79 3hoaA1 LEU 132 HB3 -0.40 0.11 0.05 -0.04 1.64 1.36 3hoaA1 LEU 132 HG -0.26 -0.04 -0.21 -0.04 1.64 1.08 3hoaA1 LEU 132 HD13 -0.36 -0.04 -0.07 -0.04 0.93 0.42 3hoaA1 LEU 132 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3hoaA1 PRO 133 HA -0.22 0.01 0.44 -0.51 4.44 4.16 3hoaA1 PRO 133 HB2 -0.41 0.07 0.01 -0.04 2.28 1.92 3hoaA1 PRO 133 HB3 -0.26 0.00 0.06 -0.04 2.02 1.77 3hoaA1 PRO 133 HG2 -0.17 0.08 0.05 -0.04 2.03 1.95 3hoaA1 PRO 133 HG3 -0.17 -0.02 0.03 -0.04 2.03 1.83 3hoaA1 PRO 133 HD2 -0.14 0.37 -0.57 -0.04 3.68 3.30 3hoaA1 PRO 133 HD3 -0.23 0.15 -0.11 -0.04 3.65 3.42 3hoaA1 TYR 134 H -0.05 0.35 -0.19 -0.55 8.29 7.85 3hoaA1 TYR 134 HA -0.14 0.03 0.48 -0.75 4.56 4.17 3hoaA1 TYR 134 HB2 -0.16 0.17 0.19 -0.04 3.06 3.22 3hoaA1 TYR 134 HB3 0.00 -0.03 0.08 -0.04 2.98 2.99 3hoaA1 TYR 134 HD2 -0.22 0.06 -0.01 -0.04 7.15 6.94 3hoaA1 TYR 134 HE2 -0.57 0.01 -0.01 -0.04 6.85 6.24 3hoaA1 LEU 135 H -0.54 0.45 -0.13 -0.55 8.37 7.60 3hoaA1 LEU 135 HA -0.11 0.09 0.45 -0.75 4.35 4.02 3hoaA1 LEU 135 HB2 -1.08 0.01 -0.01 -0.04 1.64 0.51 3hoaA1 LEU 135 HB3 -0.58 0.10 0.12 -0.04 1.64 1.23 3hoaA1 LEU 135 HG -0.08 -0.04 -0.27 -0.04 1.64 1.21 3hoaA1 LEU 135 HD13 0.29 0.00 -0.10 -0.04 0.93 1.08 3hoaA1 LEU 135 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 3hoaA1 LYS 136 H -0.22 0.67 -0.04 -0.55 8.42 8.28 3hoaA1 LYS 136 HA -0.03 -0.03 0.42 -0.75 4.32 3.93 3hoaA1 LYS 136 HB2 -0.13 0.13 0.13 -0.04 1.87 1.96 3hoaA1 LYS 136 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.69 3hoaA1 LYS 136 HG2 -0.12 -0.11 0.01 -0.04 1.46 1.20 3hoaA1 LYS 136 HG3 -0.21 0.29 0.07 -0.04 1.46 1.58 3hoaA1 LYS 136 HD2 -0.12 -0.06 -0.10 -0.04 1.69 1.37 3hoaA1 LYS 136 HD3 -0.13 0.03 -0.08 -0.04 1.68 1.45 3hoaA1 LYS 136 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 3hoaA1 LYS 136 HE3 -0.06 -0.07 -0.01 -0.04 2.99 2.81 3hoaA1 ARG 137 H -0.10 0.43 -0.30 -0.55 8.46 7.94 3hoaA1 ARG 137 HA -0.06 0.01 0.45 -0.75 4.34 3.99 3hoaA1 ARG 137 HB2 -0.12 0.05 0.15 -0.04 1.90 1.94 3hoaA1 ARG 137 HB3 -0.05 0.14 0.19 -0.04 1.80 2.04 3hoaA1 ARG 137 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.44 3hoaA1 ARG 137 HG3 -0.06 -0.05 0.04 -0.04 1.67 1.56 3hoaA1 ARG 137 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 3hoaA1 ARG 137 HD3 -0.05 0.04 0.04 -0.04 3.22 3.21 3hoaA1 VAL 138 H 0.03 0.53 -0.01 -0.55 8.24 8.23 3hoaA1 VAL 138 HA 0.07 -0.01 0.37 -0.75 4.13 3.80 3hoaA1 VAL 138 HB 0.18 0.06 0.22 -0.04 2.12 2.53 3hoaA1 VAL 138 HG13 0.28 -0.00 -0.11 -0.04 0.97 1.09 3hoaA1 VAL 138 HG23 0.12 0.06 -0.03 -0.04 0.95 1.06 3hoaA1 TYR 139 H 0.12 0.75 -0.12 -0.55 8.29 8.49 3hoaA1 TYR 139 HA -0.32 -0.01 0.41 -0.75 4.56 3.89 3hoaA1 TYR 139 HB2 -0.19 0.01 0.08 -0.04 3.06 2.91 3hoaA1 TYR 139 HB3 -0.18 0.05 0.17 -0.04 2.98 2.99 3hoaA1 TYR 139 HD2 -0.71 0.01 -0.02 -0.04 7.15 6.39 3hoaA1 TYR 139 HE2 -0.98 -0.01 -0.05 -0.04 6.85 5.77 3hoaA1 ALA 140 H -0.04 0.73 -0.05 -0.55 8.40 8.50 3hoaA1 ALA 140 HA -0.32 -0.03 0.42 -0.75 4.34 3.66 3hoaA1 ALA 140 HB3 -0.07 0.02 0.16 -0.04 1.41 1.47 3hoaA1 LEU 141 H -0.07 0.64 -0.13 -0.55 8.37 8.26 3hoaA1 LEU 141 HA -0.06 -0.00 0.50 -0.75 4.35 4.03 3hoaA1 LEU 141 HB2 -0.00 0.13 0.12 -0.04 1.64 1.85 3hoaA1 LEU 141 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 3hoaA1 LEU 141 HG -0.04 0.16 0.07 -0.04 1.64 1.79 3hoaA1 LEU 141 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.67 3hoaA1 LEU 141 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.78 3hoaA1 THR 142 H -0.09 0.56 -0.15 -0.55 8.28 8.05 3hoaA1 THR 142 HA 0.02 0.05 0.53 -0.75 4.39 4.23 3hoaA1 THR 142 HB -0.17 0.07 0.20 -0.04 4.32 4.38 3hoaA1 THR 142 HG23 0.19 -0.04 -0.03 -0.04 1.22 1.31 3hoaA1 LYS 143 H -0.31 0.62 -0.09 -0.55 8.42 8.09 3hoaA1 LYS 143 HA 0.13 -0.01 0.44 -0.75 4.32 4.13 3hoaA1 LYS 143 HB2 -0.70 0.00 0.10 -0.04 1.87 1.23 3hoaA1 LYS 143 HB3 -0.33 0.14 0.14 -0.04 1.79 1.70 3hoaA1 LYS 143 HG2 -0.08 -0.02 -0.11 -0.04 1.46 1.21 3hoaA1 LYS 143 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 3hoaA1 LYS 143 HD2 -0.19 0.01 -0.00 -0.04 1.69 1.47 3hoaA1 LYS 143 HD3 -0.08 0.00 0.01 -0.04 1.68 1.56 3hoaA1 LYS 143 HE2 -0.26 -0.01 0.01 -0.04 2.99 2.70 3hoaA1 LYS 143 HE3 -0.82 0.00 -0.02 -0.04 2.99 2.11 3hoaA1 GLU 144 H -0.10 0.38 -0.28 -0.55 8.60 8.05 3hoaA1 GLU 144 HA -0.04 0.02 0.47 -0.75 4.29 3.99 3hoaA1 GLU 144 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 3hoaA1 GLU 144 HB3 -0.04 0.15 0.16 -0.04 1.99 2.22 3hoaA1 GLU 144 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.21 3hoaA1 GLU 144 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.32 3hoaA1 LYS 145 H -0.03 0.46 -0.15 -0.55 8.42 8.14 3hoaA1 LYS 145 HA -0.01 0.02 0.43 -0.75 4.32 4.01 3hoaA1 LYS 145 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 3hoaA1 LYS 145 HB3 -0.01 0.14 0.20 -0.04 1.79 2.08 3hoaA1 LYS 145 HG2 -0.03 0.00 -0.15 -0.04 1.46 1.24 3hoaA1 LYS 145 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3hoaA1 LYS 145 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 3hoaA1 LYS 145 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3hoaA1 LYS 145 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 3hoaA1 LYS 145 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3hoaA1 ALA 146 H -0.04 0.51 -0.17 -0.55 8.40 8.16 3hoaA1 ALA 146 HA -0.10 0.02 0.31 -0.75 4.34 3.82 3hoaA1 ALA 146 HB3 -0.14 0.04 0.08 -0.04 1.41 1.35 3hoaA1 GLU 147 H -0.01 0.51 -0.21 -0.55 8.60 8.34 3hoaA1 GLU 147 HA 0.10 -0.04 0.42 -0.75 4.29 4.02 3hoaA1 GLU 147 HB2 0.01 0.11 0.17 -0.04 2.09 2.33 3hoaA1 GLU 147 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 3hoaA1 GLU 147 HG2 0.01 -0.10 0.05 -0.04 2.34 2.27 3hoaA1 GLU 147 HG3 -0.01 0.42 0.17 -0.04 2.34 2.89 3hoaA1 VAL 148 H 0.01 0.50 -0.15 -0.55 8.24 8.04 3hoaA1 VAL 148 HA 0.02 0.01 0.48 -0.75 4.13 3.88 3hoaA1 VAL 148 HB -0.00 0.10 0.21 -0.04 2.12 2.38 3hoaA1 VAL 148 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.73 3hoaA1 VAL 148 HG23 -0.00 0.01 0.08 -0.04 0.95 1.01 3hoaA1 LEU 149 H -0.00 0.55 0.00 -0.55 8.37 8.37 3hoaA1 LEU 149 HA 0.02 0.06 0.40 -0.75 4.35 4.08 3hoaA1 LEU 149 HB2 -0.07 0.01 0.09 -0.04 1.64 1.62 3hoaA1 LEU 149 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 3hoaA1 LEU 149 HG -0.02 0.13 0.08 -0.04 1.64 1.78 3hoaA1 LEU 149 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.75 3hoaA1 LEU 149 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 3hoaA1 PHE 150 H 0.09 0.52 -0.24 -0.55 8.34 8.16 3hoaA1 PHE 150 HA -0.25 0.01 0.48 -0.75 4.62 4.10 3hoaA1 PHE 150 HB2 -0.18 0.00 0.14 -0.04 3.15 3.07 3hoaA1 PHE 150 HB3 -0.06 0.07 0.12 -0.04 3.06 3.15 3hoaA1 PHE 150 HD2 -0.14 0.03 -0.07 -0.04 7.28 7.06 3hoaA1 PHE 150 HE2 0.08 -0.06 -0.20 -0.04 7.38 7.16 3hoaA1 PHE 150 HZ 0.06 0.02 -0.18 -0.04 7.32 7.19 3hoaA1 ALA 151 H 0.04 0.41 -0.29 -0.55 8.40 8.02 3hoaA1 ALA 151 HA -0.17 -0.02 0.53 -0.75 4.34 3.93 3hoaA1 ALA 151 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 3hoaA1 LEU 152 H 0.02 0.27 -0.60 -0.55 8.37 7.51 3hoaA1 LEU 152 HA -0.01 0.10 0.85 -0.75 4.35 4.54 3hoaA1 LEU 152 HB2 0.07 0.12 0.06 -0.04 1.64 1.84 3hoaA1 LEU 152 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 3hoaA1 LEU 152 HG 0.01 0.25 0.00 -0.04 1.64 1.86 3hoaA1 LEU 152 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 3hoaA1 LEU 152 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 3hoaA1 PRO 153 HA -0.10 0.03 0.48 -0.51 4.44 4.34 3hoaA1 PRO 153 HB2 -0.06 0.09 0.03 -0.04 2.28 2.31 3hoaA1 PRO 153 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.98 3hoaA1 PRO 153 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 3hoaA1 PRO 153 HG3 -0.02 -0.04 0.08 -0.04 2.03 2.01 3hoaA1 PRO 153 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 3hoaA1 PRO 153 HD3 -0.02 0.09 0.20 -0.04 3.65 3.89 3hoaA1 PRO 154 HA -0.15 0.08 0.43 -0.51 4.44 4.29 3hoaA1 PRO 154 HB2 -0.28 0.04 0.01 -0.04 2.28 2.00 3hoaA1 PRO 154 HB3 -1.10 -0.05 0.07 -0.04 2.02 0.91 3hoaA1 PRO 154 HG2 -0.19 0.07 -0.17 -0.04 2.03 1.70 3hoaA1 PRO 154 HG3 -0.33 -0.03 -0.13 -0.04 2.03 1.49 3hoaA1 PRO 154 HD2 -0.18 0.02 0.18 -0.04 3.68 3.65 3hoaA1 PRO 154 HD3 -0.44 0.08 0.20 -0.04 3.65 3.45 3hoaA1 ALA 155 H -0.03 0.03 0.11 -0.55 8.40 7.96 3hoaA1 ALA 155 HA -0.00 0.12 0.46 -0.75 4.34 4.17 3hoaA1 ALA 155 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3hoaA1 PRO 156 HA -0.02 0.02 0.41 -0.51 4.44 4.34 3hoaA1 PRO 156 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 3hoaA1 PRO 156 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3hoaA1 PRO 156 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3hoaA1 PRO 156 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3hoaA1 PRO 156 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 3hoaA1 PRO 156 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 3hoaA1 GLY 157 H -0.02 0.13 0.13 -0.55 8.43 8.12 3hoaA1 GLY 157 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 3hoaA1 GLY 157 HA3 -0.00 0.12 0.58 -0.51 4.01 4.19 3hoaA1 ASP 158 H -0.03 0.53 -0.43 -0.55 8.40 7.92 3hoaA1 ASP 158 HA -0.00 0.06 0.67 -0.75 4.63 4.61 3hoaA1 ASP 158 HB2 -0.06 0.09 0.03 -0.04 2.71 2.72 3hoaA1 ASP 158 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 3hoaA1 PRO 159 HA -0.02 0.08 0.46 -0.51 4.44 4.44 3hoaA1 PRO 159 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 3hoaA1 PRO 159 HB3 0.02 -0.03 0.12 -0.04 2.02 2.08 3hoaA1 PRO 159 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 3hoaA1 PRO 159 HG3 0.04 -0.05 0.11 -0.04 2.03 2.09 3hoaA1 PRO 159 HD2 0.02 0.06 0.29 -0.04 3.68 4.01 3hoaA1 PRO 159 HD3 0.02 0.11 0.22 -0.04 3.65 3.95 3hoaA1 PRO 160 HA -0.21 0.12 0.46 -0.51 4.44 4.30 3hoaA1 PRO 160 HB2 -0.01 0.11 0.01 -0.04 2.28 2.35 3hoaA1 PRO 160 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 3hoaA1 PRO 160 HG2 0.02 -0.04 -0.04 -0.04 2.03 1.94 3hoaA1 PRO 160 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3hoaA1 PRO 160 HD2 0.00 0.01 0.19 -0.04 3.68 3.85 3hoaA1 PRO 160 HD3 -0.03 0.15 0.17 -0.04 3.65 3.90 3hoaA1 TYR 161 H -0.12 0.20 0.16 -0.55 8.29 7.98 3hoaA1 TYR 161 HA 0.12 -0.01 0.53 -0.75 4.56 4.45 3hoaA1 TYR 161 HB2 0.15 0.10 0.12 -0.04 3.06 3.38 3hoaA1 TYR 161 HB3 0.44 -0.11 0.01 -0.04 2.98 3.29 3hoaA1 TYR 161 HD2 -0.03 0.04 -0.00 -0.04 7.15 7.12 3hoaA1 TYR 161 HE2 0.00 0.22 -0.04 -0.04 6.85 6.99 3hoaA1 GLY 162 H 0.24 0.00 0.23 -0.55 8.43 8.35 3hoaA1 GLY 162 HA2 0.17 0.24 0.64 -0.51 4.01 4.54 3hoaA1 GLY 162 HA3 0.14 -0.08 0.33 -0.51 4.01 3.89 3hoaA1 GLU 163 H 0.22 0.17 0.03 -0.55 8.60 8.46 3hoaA1 GLU 163 HA -0.06 0.21 0.36 -0.75 4.29 4.04 3hoaA1 GLU 163 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.10 3hoaA1 GLU 163 HB3 0.03 0.32 0.11 -0.04 1.99 2.41 3hoaA1 GLU 163 HG2 0.09 -0.12 -0.28 -0.04 2.34 1.99 3hoaA1 GLU 163 HG3 0.06 -0.24 -0.14 -0.04 2.34 1.98 3hoaA1 LEU 164 H -0.52 0.26 0.12 -0.55 8.37 7.68 3hoaA1 LEU 164 HA -1.17 0.17 0.35 -0.75 4.35 2.95 3hoaA1 LEU 164 HB2 -0.41 0.08 0.14 -0.04 1.64 1.41 3hoaA1 LEU 164 HB3 -0.15 -0.03 0.11 -0.04 1.64 1.53 3hoaA1 LEU 164 HG -0.13 -0.06 -0.17 -0.04 1.64 1.23 3hoaA1 LEU 164 HD13 -0.18 0.02 -0.15 -0.04 0.93 0.58 3hoaA1 LEU 164 HD23 0.05 0.05 0.05 -0.04 0.89 1.00 3hoaA1 TYR 165 H -0.03 0.10 -0.23 -0.55 8.29 7.58 3hoaA1 TYR 165 HA -0.44 0.11 0.33 -0.75 4.56 3.81 3hoaA1 TYR 165 HB2 -0.06 0.08 0.05 -0.04 3.06 3.08 3hoaA1 TYR 165 HB3 -0.06 -0.06 0.00 -0.04 2.98 2.82 3hoaA1 TYR 165 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.83 3hoaA1 TYR 165 HE2 0.15 -0.03 -0.07 -0.04 6.85 6.86 3hoaA1 ASP 166 H -0.01 0.28 -0.19 -0.55 8.40 7.92 3hoaA1 ASP 166 HA -0.05 -0.06 0.44 -0.75 4.63 4.21 3hoaA1 ASP 166 HB2 0.14 0.18 0.20 -0.04 2.71 3.19 3hoaA1 ASP 166 HB3 0.23 0.19 0.14 -0.04 2.70 3.22 3hoaA1 ALA 167 H -0.30 0.44 -0.26 -0.55 8.40 7.74 3hoaA1 ALA 167 HA -0.59 0.09 0.39 -0.75 4.34 3.48 3hoaA1 ALA 167 HB3 -0.28 0.02 0.08 -0.04 1.41 1.19 3hoaA1 LEU 168 H -0.35 0.37 -0.23 -0.55 8.37 7.62 3hoaA1 LEU 168 HA -0.20 0.15 0.63 -0.75 4.35 4.18 3hoaA1 LEU 168 HB2 -0.54 0.01 0.13 -0.04 1.64 1.20 3hoaA1 LEU 168 HB3 -0.14 0.14 -0.03 -0.04 1.64 1.57 3hoaA1 LEU 168 HG -0.41 -0.00 -0.01 -0.04 1.64 1.18 3hoaA1 LEU 168 HD13 -0.56 -0.03 -0.10 -0.04 0.93 0.21 3hoaA1 LEU 168 HD23 -0.10 0.04 -0.03 -0.04 0.89 0.77 3hoaA1 LEU 169 H -0.36 0.32 0.09 -0.55 8.37 7.87 3hoaA1 LEU 169 HA -0.02 0.15 0.45 -0.75 4.35 4.19 3hoaA1 LEU 169 HB2 -0.07 0.13 0.15 -0.04 1.64 1.81 3hoaA1 LEU 169 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 3hoaA1 LEU 169 HG -0.69 0.06 -0.06 -0.04 1.64 0.92 3hoaA1 LEU 169 HD13 0.18 -0.05 -0.19 -0.04 0.93 0.83 3hoaA1 LEU 169 HD23 0.05 0.01 -0.04 -0.04 0.89 0.88 3hoaA1 ASP 170 H -0.05 0.60 -0.20 -0.55 8.40 8.20 3hoaA1 ASP 170 HA 0.06 0.06 0.28 -0.75 4.63 4.27 3hoaA1 ASP 170 HB2 0.16 0.16 0.13 -0.04 2.71 3.11 3hoaA1 ASP 170 HB3 0.05 0.13 -0.00 -0.04 2.70 2.84 3hoaA1 GLY 171 H -0.14 0.30 -0.42 -0.55 8.43 7.62 3hoaA1 GLY 171 HA2 -0.12 0.04 0.35 -0.51 4.01 3.77 3hoaA1 GLY 171 HA3 -0.32 0.05 0.28 -0.51 4.01 3.51 3hoaA1 TYR 172 H -0.11 0.32 -0.22 -0.55 8.29 7.73 3hoaA1 TYR 172 HA -0.02 0.15 0.79 -0.75 4.56 4.73 3hoaA1 TYR 172 HB2 -0.07 0.11 0.14 -0.04 3.06 3.19 3hoaA1 TYR 172 HB3 -0.18 -0.20 0.08 -0.04 2.98 2.64 3hoaA1 TYR 172 HD2 0.00 0.14 -0.09 -0.04 7.15 7.16 3hoaA1 TYR 172 HE2 0.15 0.14 -0.15 -0.04 6.85 6.95 3hoaA1 GLU 173 H 0.08 0.67 0.01 -0.55 8.60 8.82 3hoaA1 GLU 173 HA 0.10 0.07 0.93 -0.75 4.29 4.64 3hoaA1 GLU 173 HB2 0.10 0.09 0.12 -0.04 2.09 2.36 3hoaA1 GLU 173 HB3 0.11 -0.05 0.06 -0.04 1.99 2.07 3hoaA1 GLU 173 HG2 0.06 0.00 -0.18 -0.04 2.34 2.18 3hoaA1 GLU 173 HG3 0.08 -0.06 -0.05 -0.04 2.34 2.27 3hoaA1 PRO 174 HA 0.05 0.11 0.52 -0.51 4.44 4.61 3hoaA1 PRO 174 HB2 0.06 -0.09 0.20 -0.04 2.28 2.40 3hoaA1 PRO 174 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 3hoaA1 PRO 174 HG2 0.04 0.17 0.17 -0.04 2.03 2.38 3hoaA1 PRO 174 HG3 0.03 0.13 0.09 -0.04 2.03 2.25 3hoaA1 PRO 174 HD2 0.09 -0.01 0.23 -0.04 3.68 3.95 3hoaA1 PRO 174 HD3 0.07 0.21 -0.21 -0.04 3.65 3.68 3hoaA1 GLY 175 H 0.08 0.16 0.25 -0.55 8.43 8.38 3hoaA1 GLY 175 HA2 0.06 0.04 0.40 -0.51 4.01 4.00 3hoaA1 GLY 175 HA3 0.06 0.06 0.61 -0.51 4.01 4.23 3hoaA1 MET 176 H 0.09 0.69 -0.20 -0.55 8.47 8.50 3hoaA1 MET 176 HA 0.10 0.00 0.51 -0.75 4.52 4.38 3hoaA1 MET 176 HB2 0.12 -0.01 -0.00 -0.04 2.15 2.22 3hoaA1 MET 176 HB3 0.10 0.11 0.00 -0.04 2.03 2.20 3hoaA1 MET 176 HG2 0.12 -0.05 -0.11 -0.04 2.63 2.55 3hoaA1 MET 176 HG3 0.12 -0.07 -0.26 -0.04 2.56 2.31 3hoaA1 MET 176 HE3 0.16 0.01 -0.07 -0.04 2.10 2.16 3hoaA1 ARG 177 H 0.11 0.15 0.22 -0.55 8.46 8.39 3hoaA1 ARG 177 HA 0.13 0.19 0.87 -0.75 4.34 4.78 3hoaA1 ARG 177 HB2 0.10 -0.11 0.10 -0.04 1.90 1.95 3hoaA1 ARG 177 HB3 0.13 -0.13 0.15 -0.04 1.80 1.91 3hoaA1 ARG 177 HG2 0.11 0.16 -0.44 -0.04 1.67 1.45 3hoaA1 ARG 177 HG3 0.09 0.10 -0.06 -0.04 1.67 1.76 3hoaA1 ARG 177 HD2 0.21 -0.20 0.07 -0.04 3.22 3.26 3hoaA1 ARG 177 HD3 0.20 0.06 -0.01 -0.04 3.22 3.43 3hoaA1 ALA 178 H 0.16 0.20 0.15 -0.55 8.40 8.37 3hoaA1 ALA 178 HA 0.16 0.06 0.38 -0.75 4.34 4.18 3hoaA1 ALA 178 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 3hoaA1 ARG 179 H 0.11 0.04 -0.38 -0.55 8.46 7.67 3hoaA1 ARG 179 HA 0.07 0.09 0.37 -0.75 4.34 4.13 3hoaA1 ARG 179 HB2 0.09 -0.04 0.08 -0.04 1.90 1.99 3hoaA1 ARG 179 HB3 0.08 0.03 0.02 -0.04 1.80 1.88 3hoaA1 ARG 179 HG2 0.06 0.03 -0.06 -0.04 1.67 1.66 3hoaA1 ARG 179 HG3 0.06 0.00 0.03 -0.04 1.67 1.73 3hoaA1 ARG 179 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 3hoaA1 ARG 179 HD3 0.06 0.04 -0.01 -0.04 3.22 3.26 3hoaA1 GLU 180 H 0.10 0.18 -0.14 -0.55 8.60 8.20 3hoaA1 GLU 180 HA 0.08 0.16 0.60 -0.75 4.29 4.37 3hoaA1 GLU 180 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 3hoaA1 GLU 180 HB3 0.10 -0.03 0.12 -0.04 1.99 2.14 3hoaA1 GLU 180 HG2 0.10 -0.04 -0.18 -0.04 2.34 2.18 3hoaA1 GLU 180 HG3 0.07 0.03 0.08 -0.04 2.34 2.47 3hoaA1 LEU 181 H 0.13 0.21 -0.26 -0.55 8.37 7.91 3hoaA1 LEU 181 HA 0.21 0.08 0.48 -0.75 4.35 4.38 3hoaA1 LEU 181 HB2 0.16 0.01 0.15 -0.04 1.64 1.92 3hoaA1 LEU 181 HB3 0.27 -0.04 -0.08 -0.04 1.64 1.76 3hoaA1 LEU 181 HG 0.17 0.11 -0.13 -0.04 1.64 1.75 3hoaA1 LEU 181 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.93 3hoaA1 LEU 181 HD23 0.27 0.00 -0.11 -0.04 0.89 1.01 3hoaA1 LEU 182 H 0.12 0.54 0.01 -0.55 8.37 8.50 3hoaA1 LEU 182 HA 0.15 -0.03 0.34 -0.75 4.35 4.06 3hoaA1 LEU 182 HB2 0.07 0.14 0.10 -0.04 1.64 1.92 3hoaA1 LEU 182 HB3 0.06 -0.03 0.01 -0.04 1.64 1.63 3hoaA1 LEU 182 HG 0.06 0.31 0.15 -0.04 1.64 2.12 3hoaA1 LEU 182 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 3hoaA1 LEU 182 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 3hoaA1 PRO 183 HA 0.07 0.02 0.43 -0.51 4.44 4.45 3hoaA1 PRO 183 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 3hoaA1 PRO 183 HB3 0.05 0.03 0.09 -0.04 2.02 2.16 3hoaA1 PRO 183 HG2 0.08 0.18 -0.05 -0.04 2.03 2.19 3hoaA1 PRO 183 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 3hoaA1 PRO 183 HD2 0.10 -0.04 -0.49 -0.04 3.68 3.22 3hoaA1 PRO 183 HD3 0.07 0.16 0.09 -0.04 3.65 3.93 3hoaA1 LEU 184 H 0.11 0.38 -0.47 -0.55 8.37 7.84 3hoaA1 LEU 184 HA 0.00 -0.03 0.47 -0.75 4.35 4.04 3hoaA1 LEU 184 HB2 0.03 0.23 0.16 -0.04 1.64 2.02 3hoaA1 LEU 184 HB3 -0.13 -0.11 -0.05 -0.04 1.64 1.31 3hoaA1 LEU 184 HG 0.06 0.19 0.06 -0.04 1.64 1.91 3hoaA1 LEU 184 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3hoaA1 LEU 184 HD23 0.01 0.01 -0.16 -0.04 0.89 0.72 3hoaA1 PHE 185 H 0.29 0.51 -0.03 -0.55 8.34 8.56 3hoaA1 PHE 185 HA -0.01 0.02 0.46 -0.75 4.62 4.33 3hoaA1 PHE 185 HB2 -0.01 0.08 0.11 -0.04 3.15 3.29 3hoaA1 PHE 185 HB3 -0.04 -0.02 -0.03 -0.04 3.06 2.93 3hoaA1 PHE 185 HD2 -0.03 0.18 -0.09 -0.04 7.28 7.30 3hoaA1 PHE 185 HE2 -0.00 -0.02 -0.11 -0.04 7.38 7.20 3hoaA1 PHE 185 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 3hoaA1 ALA 186 H 0.13 0.70 -0.05 -0.55 8.40 8.64 3hoaA1 ALA 186 HA 0.07 0.04 0.40 -0.75 4.34 4.10 3hoaA1 ALA 186 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 3hoaA1 GLU 187 H 0.04 0.49 -0.21 -0.55 8.60 8.37 3hoaA1 GLU 187 HA 0.02 0.02 0.37 -0.75 4.29 3.95 3hoaA1 GLU 187 HB2 0.03 0.23 0.22 -0.04 2.09 2.52 3hoaA1 GLU 187 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 3hoaA1 GLU 187 HG2 0.03 -0.05 -0.10 -0.04 2.34 2.17 3hoaA1 GLU 187 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 3hoaA1 LEU 188 H -0.01 0.55 -0.13 -0.55 8.37 8.23 3hoaA1 LEU 188 HA 0.03 -0.02 0.38 -0.75 4.35 3.98 3hoaA1 LEU 188 HB2 -0.12 0.13 0.16 -0.04 1.64 1.77 3hoaA1 LEU 188 HB3 -0.08 0.08 0.12 -0.04 1.64 1.71 3hoaA1 LEU 188 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 3hoaA1 LEU 188 HD13 0.20 -0.01 0.03 -0.04 0.93 1.11 3hoaA1 LEU 188 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 3hoaA1 LYS 189 H 0.03 0.77 -0.14 -0.55 8.42 8.52 3hoaA1 LYS 189 HA 0.01 -0.01 0.40 -0.75 4.32 3.96 3hoaA1 LYS 189 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 3hoaA1 LYS 189 HB3 0.05 0.10 0.18 -0.04 1.79 2.08 3hoaA1 LYS 189 HG2 0.05 0.01 -0.20 -0.04 1.46 1.28 3hoaA1 LYS 189 HG3 0.07 -0.00 0.05 -0.04 1.46 1.53 3hoaA1 LYS 189 HD2 0.10 -0.05 -0.03 -0.04 1.69 1.67 3hoaA1 LYS 189 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 3hoaA1 LYS 189 HE2 0.07 0.02 -0.05 -0.04 2.99 2.99 3hoaA1 LYS 189 HE3 0.28 0.04 -0.04 -0.04 2.99 3.24 3hoaA1 GLU 190 H 0.02 0.56 -0.16 -0.55 8.60 8.48 3hoaA1 GLU 190 HA 0.01 0.02 0.46 -0.75 4.29 4.02 3hoaA1 GLU 190 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 3hoaA1 GLU 190 HB3 0.02 0.11 0.18 -0.04 1.99 2.26 3hoaA1 GLU 190 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 3hoaA1 GLU 190 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 3hoaA1 GLY 191 H 0.01 0.53 -0.03 -0.55 8.43 8.40 3hoaA1 GLY 191 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 3hoaA1 GLY 191 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 3hoaA1 LEU 192 H 0.01 0.70 -0.03 -0.55 8.37 8.50 3hoaA1 LEU 192 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 3hoaA1 LEU 192 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 3hoaA1 LEU 192 HB3 -0.03 0.00 0.04 -0.04 1.64 1.61 3hoaA1 LEU 192 HG 0.05 0.25 0.11 -0.04 1.64 2.00 3hoaA1 LEU 192 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3hoaA1 LEU 192 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 3hoaA1 LYS 193 H -0.01 0.53 -0.15 -0.55 8.42 8.22 3hoaA1 LYS 193 HA -0.03 0.05 0.39 -0.75 4.32 3.97 3hoaA1 LYS 193 HB2 -0.01 0.17 0.24 -0.04 1.87 2.23 3hoaA1 LYS 193 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 3hoaA1 LYS 193 HG2 -0.00 0.04 0.13 -0.04 1.46 1.59 3hoaA1 LYS 193 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 3hoaA1 LYS 193 HD2 -0.02 -0.07 0.03 -0.04 1.69 1.58 3hoaA1 LYS 193 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.68 3hoaA1 LYS 193 HE2 -0.01 0.07 0.11 -0.04 2.99 3.12 3hoaA1 LYS 193 HE3 -0.02 -0.09 0.04 -0.04 2.99 2.87 3hoaA1 GLY 194 H -0.02 0.39 -0.18 -0.55 8.43 8.07 3hoaA1 GLY 194 HA2 -0.03 0.02 0.44 -0.51 4.01 3.93 3hoaA1 GLY 194 HA3 -0.02 0.06 0.31 -0.51 4.01 3.84 3hoaA1 LEU 195 H -0.05 0.44 -0.11 -0.55 8.37 8.11 3hoaA1 LEU 195 HA -0.06 0.03 0.47 -0.75 4.35 4.04 3hoaA1 LEU 195 HB2 -0.06 0.02 0.09 -0.04 1.64 1.64 3hoaA1 LEU 195 HB3 -0.09 0.09 0.14 -0.04 1.64 1.73 3hoaA1 LEU 195 HG -0.17 -0.02 -0.24 -0.04 1.64 1.17 3hoaA1 LEU 195 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3hoaA1 LEU 195 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 3hoaA1 LEU 196 H -0.08 0.62 -0.09 -0.55 8.37 8.27 3hoaA1 LEU 196 HA -0.16 -0.02 0.39 -0.75 4.35 3.81 3hoaA1 LEU 196 HB2 -0.07 0.20 0.12 -0.04 1.64 1.84 3hoaA1 LEU 196 HB3 -0.09 -0.01 0.01 -0.04 1.64 1.50 3hoaA1 LEU 196 HG -0.10 0.06 -0.00 -0.04 1.64 1.56 3hoaA1 LEU 196 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.75 3hoaA1 LEU 196 HD23 -0.13 -0.04 -0.08 -0.04 0.89 0.60 3hoaA1 ASP 197 H -0.06 0.33 -0.36 -0.55 8.40 7.76 3hoaA1 ASP 197 HA -0.05 0.04 0.44 -0.75 4.63 4.31 3hoaA1 ASP 197 HB2 -0.04 0.15 0.18 -0.04 2.71 2.97 3hoaA1 ASP 197 HB3 -0.03 -0.07 0.03 -0.04 2.70 2.59 3hoaA1 ARG 198 H -0.05 0.46 -0.04 -0.55 8.46 8.28 3hoaA1 ARG 198 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 3hoaA1 ARG 198 HB2 -0.04 0.10 0.15 -0.04 1.90 2.07 3hoaA1 ARG 198 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3hoaA1 ARG 198 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 3hoaA1 ARG 198 HG3 -0.03 0.17 0.15 -0.04 1.67 1.92 3hoaA1 ARG 198 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 3hoaA1 ARG 198 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3hoaA1 ILE 199 H -0.12 0.53 -0.23 -0.55 8.25 7.88 3hoaA1 ILE 199 HA -0.18 -0.02 0.40 -0.75 4.18 3.63 3hoaA1 ILE 199 HB -0.28 0.08 0.14 -0.04 1.89 1.79 3hoaA1 ILE 199 HG12 -0.42 -0.02 0.03 -0.04 1.49 1.04 3hoaA1 ILE 199 HG13 -0.20 0.20 0.05 -0.04 1.21 1.22 3hoaA1 ILE 199 HG23 -0.93 -0.02 -0.09 -0.04 0.93 -0.15 3hoaA1 ILE 199 HD13 -0.42 -0.05 -0.06 -0.04 0.88 0.31 3hoaA1 LEU 200 H -0.10 0.47 -0.14 -0.55 8.37 8.05 3hoaA1 LEU 200 HA -0.06 0.04 0.52 -0.75 4.35 4.10 3hoaA1 LEU 200 HB2 -0.07 0.05 0.19 -0.04 1.64 1.77 3hoaA1 LEU 200 HB3 -0.05 0.04 0.23 -0.04 1.64 1.83 3hoaA1 LEU 200 HG -0.02 -0.02 -0.12 -0.04 1.64 1.44 3hoaA1 LEU 200 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 3hoaA1 LEU 200 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3hoaA1 GLY 201 H -0.03 0.62 0.01 -0.55 8.43 8.49 3hoaA1 GLY 201 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.92 3hoaA1 GLY 201 HA3 -0.01 -0.08 0.33 -0.51 4.01 3.75 3hoaA1 SER 202 H 0.01 0.19 -1.07 -0.55 8.46 7.04 3hoaA1 SER 202 HA 0.06 -0.07 0.55 -0.75 4.49 4.28 3hoaA1 SER 202 HB2 0.11 0.01 0.16 -0.04 3.95 4.19 3hoaA1 SER 202 HB3 0.13 0.56 0.28 -0.04 3.93 4.87 3hoaA1 GLY 203 H 0.07 0.07 0.21 -0.55 8.43 8.23 3hoaA1 GLY 203 HA2 0.05 0.15 0.54 -0.51 4.01 4.25 3hoaA1 GLY 203 HA3 0.05 -0.06 0.36 -0.51 4.01 3.84 3hoaA1 LYS 204 H 0.15 0.01 -0.16 -0.55 8.42 7.86 3hoaA1 LYS 204 HA 0.12 0.06 0.71 -0.75 4.32 4.46 3hoaA1 LYS 204 HB2 0.16 -0.09 0.16 -0.04 1.87 2.06 3hoaA1 LYS 204 HB3 0.14 0.08 0.04 -0.04 1.79 2.01 3hoaA1 LYS 204 HG2 0.03 -0.01 0.00 -0.04 1.46 1.43 3hoaA1 LYS 204 HG3 0.05 -0.14 0.00 -0.04 1.46 1.33 3hoaA1 LYS 204 HD2 -0.03 -0.31 -0.03 -0.04 1.69 1.28 3hoaA1 LYS 204 HD3 -0.17 0.22 0.02 -0.04 1.68 1.71 3hoaA1 LYS 204 HE2 -0.04 -0.08 -0.02 -0.04 2.99 2.81 3hoaA1 LYS 204 HE3 -0.00 -0.11 -0.02 -0.04 2.99 2.82 3hoaA1 ARG 205 H 0.12 0.15 0.16 -0.55 8.46 8.35 3hoaA1 ARG 205 HA 0.05 0.27 0.92 -0.75 4.34 4.83 3hoaA1 ARG 205 HB2 0.05 0.10 -0.18 -0.04 1.90 1.83 3hoaA1 ARG 205 HB3 0.00 -0.09 0.07 -0.04 1.80 1.74 3hoaA1 ARG 205 HG2 -0.08 0.14 -0.04 -0.04 1.67 1.65 3hoaA1 ARG 205 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 3hoaA1 ARG 205 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3hoaA1 ARG 205 HD3 -0.03 -0.08 -0.07 -0.04 3.22 3.00 3hoaA1 PRO 206 HA -0.89 0.05 0.51 -0.51 4.44 3.60 3hoaA1 PRO 206 HB2 -0.56 -0.03 -0.14 -0.04 2.28 1.51 3hoaA1 PRO 206 HB3 -1.92 0.13 -0.11 -0.04 2.02 0.08 3hoaA1 PRO 206 HG2 -0.24 -0.06 0.10 -0.04 2.03 1.79 3hoaA1 PRO 206 HG3 -0.22 0.01 0.10 -0.04 2.03 1.87 3hoaA1 PRO 206 HD2 -0.08 0.16 0.26 -0.04 3.68 3.98 3hoaA1 PRO 206 HD3 -0.52 0.21 0.08 -0.04 3.65 3.38 3hoaA1 ASP 207 H -0.23 0.20 0.10 -0.55 8.40 7.92 3hoaA1 ASP 207 HA -0.08 0.19 0.80 -0.75 4.63 4.79 3hoaA1 ASP 207 HB2 -0.05 0.09 0.12 -0.04 2.71 2.84 3hoaA1 ASP 207 HB3 -0.04 -0.00 0.26 -0.04 2.70 2.87 3hoaA1 THR 208 H -0.09 0.46 -0.10 -0.55 8.28 8.01 3hoaA1 THR 208 HA -0.04 0.08 0.38 -0.75 4.39 4.05 3hoaA1 THR 208 HB -0.02 0.04 0.07 -0.04 4.32 4.38 3hoaA1 THR 208 HG23 0.12 0.00 -0.14 -0.04 1.22 1.16 3hoaA1 SER 209 H 0.01 0.09 -0.37 -0.55 8.46 7.64 3hoaA1 SER 209 HA 0.11 0.08 0.32 -0.75 4.49 4.25 3hoaA1 SER 209 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 3hoaA1 SER 209 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 3hoaA1 ILE 210 H 0.05 0.39 -0.35 -0.55 8.25 7.79 3hoaA1 ILE 210 HA 0.11 0.06 0.36 -0.75 4.18 3.96 3hoaA1 ILE 210 HB 0.04 0.05 0.08 -0.04 1.89 2.02 3hoaA1 ILE 210 HG12 0.07 0.01 0.02 -0.04 1.49 1.56 3hoaA1 ILE 210 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 3hoaA1 ILE 210 HG23 0.20 0.00 -0.15 -0.04 0.93 0.94 3hoaA1 ILE 210 HD13 0.05 -0.00 -0.00 -0.04 0.88 0.89 3hoaA1 LEU 211 H 0.07 0.29 -0.19 -0.55 8.37 7.99 3hoaA1 LEU 211 HA 0.08 0.02 0.38 -0.75 4.35 4.07 3hoaA1 LEU 211 HB2 0.05 0.18 0.07 -0.04 1.64 1.89 3hoaA1 LEU 211 HB3 0.12 -0.22 0.14 -0.04 1.64 1.63 3hoaA1 LEU 211 HG -0.07 0.01 0.04 -0.04 1.64 1.57 3hoaA1 LEU 211 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 3hoaA1 LEU 211 HD23 -0.33 -0.02 -0.07 -0.04 0.89 0.43 3hoaA1 HIS 212 H 0.22 0.32 -0.59 -0.55 8.41 7.82 3hoaA1 HIS 212 HA 0.24 0.35 0.94 -0.75 4.63 5.40 3hoaA1 HIS 212 HB2 0.04 0.02 0.10 -0.04 3.26 3.38 3hoaA1 HIS 212 HB3 0.03 -0.05 0.21 -0.04 3.20 3.34 3hoaA1 HIS 212 HD2 -0.04 0.10 -0.13 -0.04 6.97 6.85 3hoaA1 HIS 212 HE1 -0.84 -0.05 -0.02 -0.04 7.75 6.78 3hoaA1 ARG 213 H 0.32 0.30 -0.28 -0.55 8.46 8.25 3hoaA1 ARG 213 HA 0.08 0.03 0.55 -0.75 4.34 4.25 3hoaA1 ARG 213 HB2 -0.07 0.05 0.05 -0.04 1.90 1.89 3hoaA1 ARG 213 HB3 -0.07 -0.06 0.19 -0.04 1.80 1.82 3hoaA1 ARG 213 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 3hoaA1 ARG 213 HG3 0.12 0.13 0.15 -0.04 1.67 2.03 3hoaA1 ARG 213 HD2 0.06 0.08 0.09 -0.04 3.22 3.40 3hoaA1 ARG 213 HD3 0.00 -0.06 0.10 -0.04 3.22 3.23 3hoaA1 PRO 214 HA 0.09 0.26 0.69 -0.51 4.44 4.96 3hoaA1 PRO 214 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.20 3hoaA1 PRO 214 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 3hoaA1 PRO 214 HG2 -0.09 -0.05 0.15 -0.04 2.03 2.00 3hoaA1 PRO 214 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 3hoaA1 PRO 214 HD2 -0.05 0.07 0.25 -0.04 3.68 3.91 3hoaA1 PRO 214 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 3hoaA1 TYR 215 H 0.19 0.74 0.22 -0.55 8.29 8.88 3hoaA1 TYR 215 HA 0.15 0.09 0.72 -0.75 4.56 4.77 3hoaA1 TYR 215 HB2 0.02 0.03 -0.01 -0.04 3.06 3.07 3hoaA1 TYR 215 HB3 -0.20 -0.05 -0.03 -0.04 2.98 2.66 3hoaA1 TYR 215 HD2 -0.65 0.07 -0.22 -0.04 7.15 6.32 3hoaA1 TYR 215 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.53 3hoaA1 PRO 216 HA 0.10 -0.01 0.48 -0.51 4.44 4.50 3hoaA1 PRO 216 HB2 0.12 -0.05 0.15 -0.04 2.28 2.45 3hoaA1 PRO 216 HB3 0.06 0.02 0.14 -0.04 2.02 2.20 3hoaA1 PRO 216 HG2 0.07 0.10 0.11 -0.04 2.03 2.28 3hoaA1 PRO 216 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 3hoaA1 PRO 216 HD2 0.34 0.14 0.16 -0.04 3.68 4.29 3hoaA1 PRO 216 HD3 0.10 0.19 -0.06 -0.04 3.65 3.84 3hoaA1 VAL 217 H 0.05 0.14 0.24 -0.55 8.24 8.13 3hoaA1 VAL 217 HA -0.02 0.16 0.41 -0.75 4.13 3.92 3hoaA1 VAL 217 HB -0.05 -0.01 0.12 -0.04 2.12 2.15 3hoaA1 VAL 217 HG13 -0.30 0.01 -0.06 -0.04 0.97 0.58 3hoaA1 VAL 217 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 3hoaA1 GLU 218 H -0.02 0.09 -0.13 -0.55 8.60 8.00 3hoaA1 GLU 218 HA -0.11 0.13 0.48 -0.75 4.29 4.04 3hoaA1 GLU 218 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 3hoaA1 GLU 218 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3hoaA1 GLU 218 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 3hoaA1 GLU 218 HG3 -0.02 0.02 -0.12 -0.04 2.34 2.18 3hoaA1 ALA 219 H 0.04 0.11 -0.30 -0.55 8.40 7.70 3hoaA1 ALA 219 HA -0.04 0.08 0.46 -0.75 4.34 4.08 3hoaA1 ALA 219 HB3 -0.09 0.07 0.05 -0.04 1.41 1.40 3hoaA1 GLN 220 H 0.16 0.34 -0.29 -0.55 8.47 8.13 3hoaA1 GLN 220 HA 0.52 0.06 0.34 -0.75 4.36 4.53 3hoaA1 GLN 220 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 3hoaA1 GLN 220 HB3 0.22 -0.05 -0.08 -0.04 2.02 2.07 3hoaA1 GLN 220 HG2 0.09 -0.02 -0.04 -0.04 2.40 2.39 3hoaA1 GLN 220 HG3 0.29 0.14 -0.19 -0.04 2.39 2.59 3hoaA1 GLN 220 HE21 0.15 0.12 -0.13 -0.04 6.97 7.07 3hoaA1 GLN 220 HE22 0.19 0.41 -0.11 -0.04 7.69 8.14 3hoaA1 ARG 221 H -0.15 0.40 -0.24 -0.55 8.46 7.91 3hoaA1 ARG 221 HA 0.10 0.04 0.42 -0.75 4.34 4.15 3hoaA1 ARG 221 HB2 -0.33 0.00 0.09 -0.04 1.90 1.62 3hoaA1 ARG 221 HB3 -0.10 0.09 0.19 -0.04 1.80 1.94 3hoaA1 ARG 221 HG2 0.02 0.01 -0.29 -0.04 1.67 1.37 3hoaA1 ARG 221 HG3 0.08 -0.01 -0.03 -0.04 1.67 1.66 3hoaA1 ARG 221 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hoaA1 ARG 221 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3hoaA1 ARG 222 H 0.02 0.51 -0.07 -0.55 8.46 8.36 3hoaA1 ARG 222 HA 0.04 0.01 0.37 -0.75 4.34 4.01 3hoaA1 ARG 222 HB2 0.02 0.08 0.16 -0.04 1.90 2.11 3hoaA1 ARG 222 HB3 0.03 0.00 -0.02 -0.04 1.80 1.78 3hoaA1 ARG 222 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 3hoaA1 ARG 222 HG3 0.00 0.02 0.07 -0.04 1.67 1.71 3hoaA1 ARG 222 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 3hoaA1 ARG 222 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3hoaA1 PHE 223 H 0.23 0.46 -0.40 -0.55 8.34 8.08 3hoaA1 PHE 223 HA 0.03 0.04 0.45 -0.75 4.62 4.39 3hoaA1 PHE 223 HB2 0.07 0.07 0.06 -0.04 3.15 3.30 3hoaA1 PHE 223 HB3 0.21 0.07 0.11 -0.04 3.06 3.40 3hoaA1 PHE 223 HD2 0.16 0.01 -0.07 -0.04 7.28 7.34 3hoaA1 PHE 223 HE2 0.45 0.00 -0.07 -0.04 7.38 7.72 3hoaA1 PHE 223 HZ 0.54 0.03 -0.07 -0.04 7.32 7.78 3hoaA1 ALA 224 H 0.19 0.64 -0.08 -0.55 8.40 8.60 3hoaA1 ALA 224 HA -0.15 -0.00 0.39 -0.75 4.34 3.83 3hoaA1 ALA 224 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 3hoaA1 LEU 225 H 0.03 0.67 -0.17 -0.55 8.37 8.36 3hoaA1 LEU 225 HA 0.00 -0.02 0.38 -0.75 4.35 3.95 3hoaA1 LEU 225 HB2 0.02 0.13 0.08 -0.04 1.64 1.84 3hoaA1 LEU 225 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 3hoaA1 LEU 225 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 3hoaA1 LEU 225 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 3hoaA1 LEU 225 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 3hoaA1 GLU 226 H -0.07 0.38 -0.46 -0.55 8.60 7.91 3hoaA1 GLU 226 HA -0.02 0.01 0.46 -0.75 4.29 3.98 3hoaA1 GLU 226 HB2 -0.20 0.19 0.18 -0.04 2.09 2.22 3hoaA1 GLU 226 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.90 3hoaA1 GLU 226 HG2 0.04 -0.09 0.03 -0.04 2.34 2.28 3hoaA1 GLU 226 HG3 0.04 0.48 0.19 -0.04 2.34 3.00 3hoaA1 LEU 227 H -0.37 0.47 -0.06 -0.55 8.37 7.86 3hoaA1 LEU 227 HA -0.60 0.05 0.39 -0.75 4.35 3.44 3hoaA1 LEU 227 HB2 -0.34 0.11 0.12 -0.04 1.64 1.48 3hoaA1 LEU 227 HB3 -0.37 -0.03 -0.01 -0.04 1.64 1.19 3hoaA1 LEU 227 HG -1.02 0.19 0.02 -0.04 1.64 0.80 3hoaA1 LEU 227 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.46 3hoaA1 LEU 227 HD23 -1.54 -0.01 -0.05 -0.04 0.89 -0.76 3hoaA1 LEU 228 H -0.14 0.49 -0.24 -0.55 8.37 7.93 3hoaA1 LEU 228 HA -0.13 0.02 0.33 -0.75 4.35 3.81 3hoaA1 LEU 228 HB2 0.02 0.10 0.11 -0.04 1.64 1.82 3hoaA1 LEU 228 HB3 0.18 -0.05 -0.10 -0.04 1.64 1.63 3hoaA1 LEU 228 HG -0.12 0.19 -0.06 -0.04 1.64 1.61 3hoaA1 LEU 228 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 3hoaA1 LEU 228 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.33 3hoaA1 SER 229 H -0.01 0.46 -0.06 -0.55 8.46 8.31 3hoaA1 SER 229 HA 0.01 0.17 0.44 -0.75 4.49 4.36 3hoaA1 SER 229 HB2 0.01 -0.05 0.07 -0.04 3.95 3.95 3hoaA1 SER 229 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 3hoaA1 ALA 230 H -0.01 0.46 -0.32 -0.55 8.40 7.98 3hoaA1 ALA 230 HA 0.14 0.02 0.46 -0.75 4.34 4.20 3hoaA1 ALA 230 HB3 0.25 0.01 0.10 -0.04 1.41 1.72 3hoaA1 CYS 231 H -0.08 0.42 -0.30 -0.55 8.50 7.99 3hoaA1 CYS 231 HA -0.08 0.07 0.63 -0.75 4.58 4.44 3hoaA1 CYS 231 HB2 -0.30 0.08 0.08 -0.04 2.97 2.79 3hoaA1 CYS 231 HB3 -0.68 -0.09 0.03 -0.04 2.97 2.19 3hoaA1 GLY 232 H -0.02 0.33 -0.32 -0.55 8.43 7.88 3hoaA1 GLY 232 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 3hoaA1 GLY 232 HA3 -0.04 0.13 0.78 -0.51 4.01 4.37 3hoaA1 TYR 233 H -0.01 0.43 0.01 -0.55 8.29 8.16 3hoaA1 TYR 233 HA -0.14 0.07 0.43 -0.75 4.56 4.17 3hoaA1 TYR 233 HB2 -0.20 0.01 -0.05 -0.04 3.06 2.78 3hoaA1 TYR 233 HB3 -0.13 -0.03 -0.13 -0.04 2.98 2.65 3hoaA1 TYR 233 HD2 -0.09 -0.03 -0.23 -0.04 7.15 6.77 3hoaA1 TYR 233 HE2 -0.05 -0.02 -0.21 -0.04 6.85 6.54 3hoaA1 ASP 234 H -0.40 0.21 0.04 -0.55 8.40 7.71 3hoaA1 ASP 234 HA -0.19 0.12 0.62 -0.75 4.63 4.42 3hoaA1 ASP 234 HB2 -0.14 0.15 0.07 -0.04 2.71 2.74 3hoaA1 ASP 234 HB3 -0.25 0.02 0.16 -0.04 2.70 2.59 3hoaA1 LEU 235 H -0.19 0.30 0.08 -0.55 8.37 8.01 3hoaA1 LEU 235 HA -0.30 0.10 0.28 -0.75 4.35 3.68 3hoaA1 LEU 235 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 3hoaA1 LEU 235 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 3hoaA1 LEU 235 HG 0.11 -0.03 -0.11 -0.04 1.64 1.58 3hoaA1 LEU 235 HD13 -0.00 -0.04 -0.27 -0.04 0.93 0.57 3hoaA1 LEU 235 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3hoaA1 GLU 236 H -0.15 0.04 -0.33 -0.55 8.60 7.62 3hoaA1 GLU 236 HA -0.08 0.17 0.63 -0.75 4.29 4.26 3hoaA1 GLU 236 HB2 -0.08 -0.01 0.00 -0.04 2.09 1.96 3hoaA1 GLU 236 HB3 -0.07 0.03 0.12 -0.04 1.99 2.03 3hoaA1 GLU 236 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 3hoaA1 GLU 236 HG3 -0.06 -0.08 -0.02 -0.04 2.34 2.13 3hoaA1 ALA 237 H -0.21 0.26 -0.51 -0.55 8.40 7.39 3hoaA1 ALA 237 HA -0.12 0.42 0.86 -0.75 4.34 4.74 3hoaA1 ALA 237 HB3 -0.14 -0.06 0.05 -0.04 1.41 1.22 3hoaA1 GLY 238 H -0.16 0.32 -0.26 -0.55 8.43 7.79 3hoaA1 GLY 238 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.70 3hoaA1 GLY 238 HA3 -0.10 0.17 0.43 -0.51 4.01 4.00 3hoaA1 ARG 239 H 0.13 0.30 0.30 -0.55 8.46 8.64 3hoaA1 ARG 239 HA 0.08 0.08 0.46 -0.75 4.34 4.21 3hoaA1 ARG 239 HB2 0.08 -0.02 0.08 -0.04 1.90 1.99 3hoaA1 ARG 239 HB3 0.00 0.21 0.01 -0.04 1.80 1.99 3hoaA1 ARG 239 HG2 -0.09 -0.07 -0.26 -0.04 1.67 1.21 3hoaA1 ARG 239 HG3 0.12 0.01 -0.25 -0.04 1.67 1.51 3hoaA1 ARG 239 HD2 -0.05 0.04 -0.13 -0.04 3.22 3.03 3hoaA1 ARG 239 HD3 -0.19 -0.03 -0.14 -0.04 3.22 2.82 3hoaA1 LEU 240 H 0.10 0.21 0.16 -0.55 8.37 8.29 3hoaA1 LEU 240 HA 0.05 0.33 0.88 -0.75 4.35 4.86 3hoaA1 LEU 240 HB2 0.08 -0.04 -0.07 -0.04 1.64 1.57 3hoaA1 LEU 240 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 3hoaA1 LEU 240 HG -0.03 0.01 -0.14 -0.04 1.64 1.43 3hoaA1 LEU 240 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.84 3hoaA1 LEU 240 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.62 3hoaA1 ASP 241 H 0.06 0.46 0.36 -0.55 8.40 8.72 3hoaA1 ASP 241 HA 0.10 0.15 0.89 -0.75 4.63 5.01 3hoaA1 ASP 241 HB2 0.13 0.01 -0.01 -0.04 2.71 2.80 3hoaA1 ASP 241 HB3 0.06 0.12 0.06 -0.04 2.70 2.90 3hoaA1 PRO 242 HA -0.03 0.22 0.71 -0.51 4.44 4.83 3hoaA1 PRO 242 HB2 0.05 0.04 0.09 -0.04 2.28 2.43 3hoaA1 PRO 242 HB3 0.22 -0.08 0.11 -0.04 2.02 2.24 3hoaA1 PRO 242 HG2 0.03 0.10 0.09 -0.04 2.03 2.21 3hoaA1 PRO 242 HG3 0.07 -0.02 0.08 -0.04 2.03 2.13 3hoaA1 PRO 242 HD2 0.06 0.11 0.26 -0.04 3.68 4.07 3hoaA1 PRO 242 HD3 0.13 0.08 0.15 -0.04 3.65 3.97 3hoaA1 THR 243 H -0.06 0.49 0.41 -0.55 8.28 8.58 3hoaA1 THR 243 HA -0.03 0.19 0.56 -0.75 4.39 4.36 3hoaA1 THR 243 HB 0.04 0.13 -0.29 -0.04 4.32 4.15 3hoaA1 THR 243 HG23 0.08 -0.02 -0.51 -0.04 1.22 0.72 3hoaA1 ALA 244 H -0.07 0.24 0.14 -0.55 8.40 8.17 3hoaA1 ALA 244 HA -0.21 0.07 0.55 -0.75 4.34 4.01 3hoaA1 ALA 244 HB3 -0.35 0.00 0.09 -0.04 1.41 1.11 3hoaA1 HIS 245 H 0.01 0.13 -0.16 -0.55 8.41 7.84 3hoaA1 HIS 245 HA 0.10 0.19 0.74 -0.75 4.63 4.90 3hoaA1 HIS 245 HB2 0.08 -0.02 0.08 -0.04 3.26 3.37 3hoaA1 HIS 245 HB3 0.11 0.02 0.01 -0.04 3.20 3.29 3hoaA1 HIS 245 HD2 0.07 0.01 -0.06 -0.04 6.97 6.95 3hoaA1 HIS 245 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.77 3hoaA1 PRO 246 HA 0.09 -0.01 0.14 -0.51 4.44 4.14 3hoaA1 PRO 246 HB2 0.06 0.10 -0.00 -0.04 2.28 2.39 3hoaA1 PRO 246 HB3 -0.01 -0.11 0.01 -0.04 2.02 1.87 3hoaA1 PRO 246 HG2 0.10 0.00 0.03 -0.04 2.03 2.12 3hoaA1 PRO 246 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 3hoaA1 PRO 246 HD2 0.17 0.09 0.12 -0.04 3.68 4.02 3hoaA1 PRO 246 HD3 0.06 0.13 -0.14 -0.04 3.65 3.66 3hoaA1 PHE 247 H -0.13 0.28 0.24 -0.55 8.34 8.18 3hoaA1 PHE 247 HA 0.09 0.06 0.53 -0.75 4.62 4.55 3hoaA1 PHE 247 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 3hoaA1 PHE 247 HB3 0.06 0.15 -0.20 -0.04 3.06 3.04 3hoaA1 PHE 247 HD2 0.06 0.16 -0.25 -0.04 7.28 7.21 3hoaA1 PHE 247 HE2 0.09 -0.00 -0.20 -0.04 7.38 7.23 3hoaA1 PHE 247 HZ -0.12 0.06 -0.11 -0.04 7.32 7.12 3hoaA1 GLU 248 H 0.21 0.27 0.22 -0.55 8.60 8.76 3hoaA1 GLU 248 HA -0.10 0.28 0.99 -0.75 4.29 4.71 3hoaA1 GLU 248 HB2 0.05 0.10 0.08 -0.04 2.09 2.28 3hoaA1 GLU 248 HB3 0.08 -0.07 -0.04 -0.04 1.99 1.92 3hoaA1 GLU 248 HG2 0.08 -0.06 -0.06 -0.04 2.34 2.26 3hoaA1 GLU 248 HG3 -0.11 -0.06 0.01 -0.04 2.34 2.14 3hoaA1 ILE 249 H 0.10 0.71 0.28 -0.55 8.25 8.79 3hoaA1 ILE 249 HA 0.14 0.10 0.74 -0.75 4.18 4.40 3hoaA1 ILE 249 HB 0.46 0.04 -0.23 -0.04 1.89 2.12 3hoaA1 ILE 249 HG12 0.25 0.03 -0.11 -0.04 1.49 1.62 3hoaA1 ILE 249 HG13 0.16 0.03 -0.40 -0.04 1.21 0.96 3hoaA1 ILE 249 HG23 0.42 -0.01 -0.09 -0.04 0.93 1.21 3hoaA1 ILE 249 HD13 0.12 -0.03 0.06 -0.04 0.88 0.99 3hoaA1 ALA 250 H 0.10 0.19 0.11 -0.55 8.40 8.25 3hoaA1 ALA 250 HA 0.05 0.10 0.98 -0.75 4.34 4.71 3hoaA1 ALA 250 HB3 0.10 0.01 0.04 -0.04 1.41 1.53 3hoaA1 ILE 251 H -0.03 0.59 0.39 -0.55 8.25 8.65 3hoaA1 ILE 251 HA 0.05 0.02 0.56 -0.75 4.18 4.06 3hoaA1 ILE 251 HB -0.12 0.11 0.14 -0.04 1.89 1.98 3hoaA1 ILE 251 HG12 -0.16 0.05 -0.01 -0.04 1.49 1.32 3hoaA1 ILE 251 HG13 -0.26 -0.04 -0.05 -0.04 1.21 0.82 3hoaA1 ILE 251 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.76 3hoaA1 ILE 251 HD13 0.01 -0.03 -0.30 -0.04 0.88 0.52 3hoaA1 GLY 252 H -0.07 0.45 0.17 -0.55 8.43 8.44 3hoaA1 GLY 252 HA2 -0.26 0.05 0.24 -0.51 4.01 3.52 3hoaA1 GLY 252 HA3 -0.52 0.10 0.39 -0.51 4.01 3.47 3hoaA1 PRO 253 HA -0.09 0.05 0.46 -0.51 4.44 4.34 3hoaA1 PRO 253 HB2 -0.12 0.02 0.02 -0.04 2.28 2.16 3hoaA1 PRO 253 HB3 -0.08 0.05 0.15 -0.04 2.02 2.10 3hoaA1 PRO 253 HG2 -0.34 0.01 0.09 -0.04 2.03 1.75 3hoaA1 PRO 253 HG3 -0.31 0.10 0.09 -0.04 2.03 1.87 3hoaA1 PRO 253 HD2 -1.32 0.11 0.20 -0.04 3.68 2.62 3hoaA1 PRO 253 HD3 -1.39 0.13 0.14 -0.04 3.65 2.49 3hoaA1 GLY 254 H -0.08 0.16 0.22 -0.55 8.43 8.18 3hoaA1 GLY 254 HA2 -0.09 -0.02 0.41 -0.51 4.01 3.80 3hoaA1 GLY 254 HA3 -0.10 0.07 0.51 -0.51 4.01 3.98 3hoaA1 ASP 255 H -0.11 0.46 -0.26 -0.55 8.40 7.95 3hoaA1 ASP 255 HA -0.12 0.20 0.62 -0.75 4.63 4.57 3hoaA1 ASP 255 HB2 -0.14 0.08 -0.35 -0.04 2.71 2.26 3hoaA1 ASP 255 HB3 -0.14 -0.11 0.03 -0.04 2.70 2.44 3hoaA1 VAL 256 H -0.07 0.83 0.28 -0.55 8.24 8.73 3hoaA1 VAL 256 HA -0.00 0.04 1.09 -0.75 4.13 4.51 3hoaA1 VAL 256 HB 0.06 0.04 0.15 -0.04 2.12 2.33 3hoaA1 VAL 256 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.90 3hoaA1 VAL 256 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 3hoaA1 ARG 257 H -0.01 0.60 0.35 -0.55 8.46 8.84 3hoaA1 ARG 257 HA 0.07 0.10 1.15 -0.75 4.34 4.91 3hoaA1 ARG 257 HB2 -0.11 -0.02 0.03 -0.04 1.90 1.76 3hoaA1 ARG 257 HB3 0.00 0.08 0.03 -0.04 1.80 1.87 3hoaA1 ARG 257 HG2 -0.23 -0.01 -0.30 -0.04 1.67 1.10 3hoaA1 ARG 257 HG3 -0.29 -0.01 -0.18 -0.04 1.67 1.15 3hoaA1 ARG 257 HD2 -1.85 -0.01 -0.11 -0.04 3.22 1.20 3hoaA1 ARG 257 HD3 -0.91 0.01 -0.14 -0.04 3.22 2.13 3hoaA1 ILE 258 H 0.05 0.65 0.44 -0.55 8.25 8.84 3hoaA1 ILE 258 HA -0.14 0.21 1.13 -0.75 4.18 4.63 3hoaA1 ILE 258 HB -0.13 0.02 0.08 -0.04 1.89 1.82 3hoaA1 ILE 258 HG12 -0.10 0.05 0.04 -0.04 1.49 1.43 3hoaA1 ILE 258 HG13 -0.10 -0.07 -0.11 -0.04 1.21 0.89 3hoaA1 ILE 258 HG23 -0.12 -0.02 -0.30 -0.04 0.93 0.45 3hoaA1 ILE 258 HD13 -0.48 -0.01 -0.15 -0.04 0.88 0.20 3hoaA1 THR 259 H -0.21 0.46 0.39 -0.55 8.28 8.37 3hoaA1 THR 259 HA -0.09 0.07 0.92 -0.75 4.39 4.54 3hoaA1 THR 259 HB -0.12 0.13 -0.01 -0.04 4.32 4.28 3hoaA1 THR 259 HG23 -0.26 -0.03 -0.31 -0.04 1.22 0.58 3hoaA1 THR 260 H -0.14 0.47 0.27 -0.55 8.28 8.34 3hoaA1 THR 260 HA -0.11 0.15 0.65 -0.75 4.39 4.32 3hoaA1 THR 260 HB -0.19 0.03 -0.25 -0.04 4.32 3.87 3hoaA1 THR 260 HG23 -0.72 -0.01 -0.22 -0.04 1.22 0.23 3hoaA1 ARG 261 H -0.26 0.29 0.05 -0.55 8.46 7.99 3hoaA1 ARG 261 HA -0.21 0.08 0.85 -0.75 4.34 4.31 3hoaA1 ARG 261 HB2 -0.07 0.09 -0.25 -0.04 1.90 1.63 3hoaA1 ARG 261 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.75 3hoaA1 ARG 261 HG2 -0.37 -0.05 -0.11 -0.04 1.67 1.10 3hoaA1 ARG 261 HG3 -0.16 0.16 0.15 -0.04 1.67 1.79 3hoaA1 ARG 261 HD2 0.01 0.22 0.03 -0.04 3.22 3.43 3hoaA1 ARG 261 HD3 0.14 -0.14 -0.02 -0.04 3.22 3.16 3hoaA1 TYR 262 H 0.00 0.15 0.13 -0.55 8.29 8.02 3hoaA1 TYR 262 HA 0.01 0.12 0.90 -0.75 4.56 4.84 3hoaA1 TYR 262 HB2 -0.02 -0.04 0.02 -0.04 3.06 2.98 3hoaA1 TYR 262 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 3hoaA1 TYR 262 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.06 3hoaA1 TYR 262 HE2 0.00 0.07 -0.19 -0.04 6.85 6.69 3hoaA1 TYR 263 H 0.29 0.30 0.18 -0.55 8.29 8.51 3hoaA1 TYR 263 HA 0.13 0.16 0.91 -0.75 4.56 5.00 3hoaA1 TYR 263 HB2 0.19 0.12 0.22 -0.04 3.06 3.55 3hoaA1 TYR 263 HB3 0.20 -0.06 0.02 -0.04 2.98 3.10 3hoaA1 TYR 263 HD2 0.09 -0.05 -0.04 -0.04 7.15 7.12 3hoaA1 TYR 263 HE2 0.07 0.03 -0.05 -0.04 6.85 6.86 3hoaA1 GLU 264 H 0.16 0.20 0.10 -0.55 8.60 8.51 3hoaA1 GLU 264 HA 0.17 0.20 0.35 -0.75 4.29 4.26 3hoaA1 GLU 264 HB2 0.12 0.05 0.05 -0.04 2.09 2.27 3hoaA1 GLU 264 HB3 0.11 -0.03 0.06 -0.04 1.99 2.09 3hoaA1 GLU 264 HG2 0.08 -0.09 0.09 -0.04 2.34 2.38 3hoaA1 GLU 264 HG3 0.08 0.04 0.12 -0.04 2.34 2.54 3hoaA1 ASP 265 H 0.27 -0.02 -0.48 -0.55 8.40 7.63 3hoaA1 ASP 265 HA 0.25 0.31 0.81 -0.75 4.63 5.24 3hoaA1 ASP 265 HB2 0.19 0.17 0.14 -0.04 2.71 3.17 3hoaA1 ASP 265 HB3 0.15 -0.08 -0.07 -0.04 2.70 2.67 3hoaA1 PHE 266 H 0.33 0.53 -0.24 -0.55 8.34 8.40 3hoaA1 PHE 266 HA -0.08 0.44 0.79 -0.75 4.62 5.01 3hoaA1 PHE 266 HB2 -0.01 0.08 -0.23 -0.04 3.15 2.95 3hoaA1 PHE 266 HB3 -0.01 -0.13 0.11 -0.04 3.06 2.99 3hoaA1 PHE 266 HD2 -0.37 0.16 0.02 -0.04 7.28 7.05 3hoaA1 PHE 266 HE2 -0.16 0.04 -0.02 -0.04 7.38 7.21 3hoaA1 PHE 266 HZ -0.04 0.10 -0.01 -0.04 7.32 7.32 3hoaA1 PHE 267 H -0.04 0.63 0.20 -0.55 8.34 8.58 3hoaA1 PHE 267 HA -0.49 0.03 0.37 -0.75 4.62 3.78 3hoaA1 PHE 267 HB2 -1.41 0.11 0.10 -0.04 3.15 1.91 3hoaA1 PHE 267 HB3 -0.40 -0.06 0.17 -0.04 3.06 2.73 3hoaA1 PHE 267 HD2 -0.66 0.00 -0.12 -0.04 7.28 6.46 3hoaA1 PHE 267 HE2 -0.11 0.03 -0.07 -0.04 7.38 7.19 3hoaA1 PHE 267 HZ 0.60 0.03 -0.07 -0.04 7.32 7.84 3hoaA1 ASN 268 H -0.44 0.15 -0.03 -0.55 8.53 7.67 3hoaA1 ASN 268 HA 0.22 0.02 0.38 -0.75 4.76 4.63 3hoaA1 ASN 268 HB2 -1.22 -0.03 0.09 -0.04 2.88 1.68 3hoaA1 ASN 268 HB3 -0.12 0.08 -0.04 -0.04 2.79 2.67 3hoaA1 ASN 268 HD21 -0.05 0.07 0.04 -0.04 7.03 7.04 3hoaA1 ASN 268 HD22 -0.02 0.04 0.00 -0.04 7.74 7.73 3hoaA1 ALA 269 H -0.86 0.15 -0.09 -0.55 8.40 7.04 3hoaA1 ALA 269 HA -0.05 0.06 0.36 -0.75 4.34 3.95 3hoaA1 ALA 269 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 3hoaA1 GLY 270 H -0.09 0.18 -0.01 -0.55 8.43 7.96 3hoaA1 GLY 270 HA2 -0.28 -0.00 0.32 -0.51 4.01 3.54 3hoaA1 GLY 270 HA3 -0.03 -0.03 0.28 -0.51 4.01 3.72 3hoaA1 ILE 271 H -0.34 0.40 -0.03 -0.55 8.25 7.73 3hoaA1 ILE 271 HA -0.14 0.08 0.57 -0.75 4.18 3.93 3hoaA1 ILE 271 HB -0.76 0.04 0.11 -0.04 1.89 1.24 3hoaA1 ILE 271 HG12 -0.78 0.10 0.08 -0.04 1.49 0.84 3hoaA1 ILE 271 HG13 -1.00 -0.00 -0.02 -0.04 1.21 0.15 3hoaA1 ILE 271 HG23 -0.10 0.00 -0.14 -0.04 0.93 0.66 3hoaA1 ILE 271 HD13 0.17 -0.02 -0.08 -0.04 0.88 0.91 3hoaA1 PHE 272 H -0.11 0.62 0.17 -0.55 8.34 8.48 3hoaA1 PHE 272 HA 0.05 0.07 0.52 -0.75 4.62 4.51 3hoaA1 PHE 272 HB2 -0.01 0.08 0.03 -0.04 3.15 3.20 3hoaA1 PHE 272 HB3 0.05 -0.02 0.04 -0.04 3.06 3.09 3hoaA1 PHE 272 HD2 0.06 -0.02 0.07 -0.04 7.28 7.35 3hoaA1 PHE 272 HE2 0.37 0.11 -0.08 -0.04 7.38 7.74 3hoaA1 PHE 272 HZ 0.42 -0.00 -0.01 -0.04 7.32 7.69 3hoaA1 GLY 273 H -0.00 0.32 -0.43 -0.55 8.43 7.77 3hoaA1 GLY 273 HA2 0.05 0.02 0.52 -0.51 4.01 4.09 3hoaA1 GLY 273 HA3 -0.01 0.19 0.38 -0.51 4.01 4.06 3hoaA1 THR 274 H -0.07 0.35 -0.30 -0.55 8.28 7.70 3hoaA1 THR 274 HA -0.08 0.03 0.31 -0.75 4.39 3.90 3hoaA1 THR 274 HB -0.10 0.18 0.20 -0.04 4.32 4.56 3hoaA1 THR 274 HG23 -0.12 -0.03 -0.19 -0.04 1.22 0.84 3hoaA1 LEU 275 H -0.03 0.50 -0.09 -0.55 8.37 8.19 3hoaA1 LEU 275 HA -0.08 0.02 0.32 -0.75 4.35 3.86 3hoaA1 LEU 275 HB2 0.08 0.04 0.10 -0.04 1.64 1.82 3hoaA1 LEU 275 HB3 0.02 0.04 -0.19 -0.04 1.64 1.48 3hoaA1 LEU 275 HG -0.12 0.12 0.05 -0.04 1.64 1.65 3hoaA1 LEU 275 HD13 -0.19 0.01 0.02 -0.04 0.93 0.72 3hoaA1 LEU 275 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.64 3hoaA1 HIS 276 H 0.17 0.49 -0.40 -0.55 8.41 8.13 3hoaA1 HIS 276 HA 0.06 0.08 0.40 -0.75 4.63 4.42 3hoaA1 HIS 276 HB2 0.08 0.13 0.14 -0.04 3.26 3.57 3hoaA1 HIS 276 HB3 0.08 0.17 0.17 -0.04 3.20 3.57 3hoaA1 HIS 276 HD2 0.25 0.02 -0.31 -0.04 6.97 6.88 3hoaA1 HIS 276 HE1 0.10 -0.04 -0.08 -0.04 7.75 7.68 3hoaA1 GLU 277 H 0.16 0.58 -0.10 -0.55 8.60 8.69 3hoaA1 GLU 277 HA 0.32 -0.03 0.38 -0.75 4.29 4.21 3hoaA1 GLU 277 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 3hoaA1 GLU 277 HB3 0.03 -0.07 -0.00 -0.04 1.99 1.91 3hoaA1 GLU 277 HG2 0.14 0.25 0.11 -0.04 2.34 2.80 3hoaA1 GLU 277 HG3 0.03 0.25 0.10 -0.04 2.34 2.68 3hoaA1 MET 278 H -0.07 0.47 -0.43 -0.55 8.47 7.89 3hoaA1 MET 278 HA -0.34 -0.02 0.34 -0.75 4.52 3.75 3hoaA1 MET 278 HB2 -0.30 0.07 0.01 -0.04 2.15 1.89 3hoaA1 MET 278 HB3 -0.18 0.20 0.10 -0.04 2.03 2.11 3hoaA1 MET 278 HG2 -0.44 -0.03 -0.30 -0.04 2.63 1.82 3hoaA1 MET 278 HG3 -0.49 -0.07 -0.08 -0.04 2.56 1.89 3hoaA1 MET 278 HE3 -0.39 0.02 -0.10 -0.04 2.10 1.59 3hoaA1 GLY 279 H -0.03 0.57 -0.14 -0.55 8.43 8.28 3hoaA1 GLY 279 HA2 -0.02 0.02 0.32 -0.51 4.01 3.81 3hoaA1 GLY 279 HA3 0.13 0.13 0.20 -0.51 4.01 3.96 3hoaA1 HIS 280 H 0.03 0.33 -0.37 -0.55 8.41 7.85 3hoaA1 HIS 280 HA 0.32 0.03 0.39 -0.75 4.63 4.61 3hoaA1 HIS 280 HB2 0.10 0.26 0.14 -0.04 3.26 3.72 3hoaA1 HIS 280 HB3 0.19 -0.05 -0.08 -0.04 3.20 3.22 3hoaA1 HIS 280 HD2 0.18 0.02 -0.08 -0.04 6.97 7.04 3hoaA1 HIS 280 HE1 0.15 -0.08 -0.23 -0.04 7.75 7.54 3hoaA1 ALA 281 H 0.10 0.53 -0.15 -0.55 8.40 8.33 3hoaA1 ALA 281 HA 0.14 -0.04 0.33 -0.75 4.34 4.01 3hoaA1 ALA 281 HB3 0.08 0.02 -0.03 -0.04 1.41 1.43 3hoaA1 LEU 282 H -0.02 0.76 -0.18 -0.55 8.37 8.39 3hoaA1 LEU 282 HA 0.03 0.01 0.32 -0.75 4.35 3.96 3hoaA1 LEU 282 HB2 -0.10 0.09 0.04 -0.04 1.64 1.64 3hoaA1 LEU 282 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.48 3hoaA1 LEU 282 HG -0.33 0.15 -0.15 -0.04 1.64 1.27 3hoaA1 LEU 282 HD13 -1.46 -0.02 -0.16 -0.04 0.93 -0.74 3hoaA1 LEU 282 HD23 -0.13 -0.03 -0.28 -0.04 0.89 0.41 3hoaA1 TYR 283 H 0.06 0.38 -0.39 -0.55 8.29 7.79 3hoaA1 TYR 283 HA -1.43 0.01 0.32 -0.75 4.56 2.70 3hoaA1 TYR 283 HB2 -0.32 0.03 0.12 -0.04 3.06 2.86 3hoaA1 TYR 283 HB3 -0.29 0.21 0.19 -0.04 2.98 3.05 3hoaA1 TYR 283 HD2 -0.72 -0.01 0.01 -0.04 7.15 6.39 3hoaA1 TYR 283 HE2 -0.12 0.02 -0.10 -0.04 6.85 6.61 3hoaA1 GLU 284 H 0.01 0.41 -0.06 -0.55 8.60 8.42 3hoaA1 GLU 284 HA -0.14 0.02 0.37 -0.75 4.29 3.79 3hoaA1 GLU 284 HB2 0.07 0.09 0.11 -0.04 2.09 2.32 3hoaA1 GLU 284 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 3hoaA1 GLU 284 HG2 0.12 0.12 0.03 -0.04 2.34 2.58 3hoaA1 GLU 284 HG3 0.12 -0.08 -0.07 -0.04 2.34 2.26 3hoaA1 GLN 285 H 0.04 0.68 -0.21 -0.55 8.47 8.44 3hoaA1 GLN 285 HA 0.02 -0.04 0.41 -0.75 4.36 3.99 3hoaA1 GLN 285 HB2 0.03 0.10 0.07 -0.04 2.15 2.31 3hoaA1 GLN 285 HB3 -0.01 -0.09 0.12 -0.04 2.02 2.00 3hoaA1 GLN 285 HG2 -0.00 -0.08 0.02 -0.04 2.40 2.30 3hoaA1 GLN 285 HG3 0.08 0.26 0.01 -0.04 2.39 2.70 3hoaA1 GLN 285 HE21 -0.45 0.15 -0.04 -0.04 6.97 6.60 3hoaA1 GLN 285 HE22 -0.15 0.11 -0.03 -0.04 7.69 7.58 3hoaA1 GLY 286 H 0.06 0.34 -0.64 -0.55 8.43 7.64 3hoaA1 GLY 286 HA2 0.11 0.03 0.64 -0.51 4.01 4.28 3hoaA1 GLY 286 HA3 0.26 -0.06 0.27 -0.51 4.01 3.98 3hoaA1 LEU 287 H 0.06 0.27 -0.16 -0.55 8.37 8.00 3hoaA1 LEU 287 HA 0.11 0.27 0.39 -0.75 4.35 4.36 3hoaA1 LEU 287 HB2 0.05 0.02 0.06 -0.04 1.64 1.72 3hoaA1 LEU 287 HB3 0.05 0.11 -0.03 -0.04 1.64 1.73 3hoaA1 LEU 287 HG -0.15 0.04 -0.03 -0.04 1.64 1.46 3hoaA1 LEU 287 HD13 -0.13 0.02 0.01 -0.04 0.93 0.79 3hoaA1 LEU 287 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.69 3hoaA1 PRO 288 HA 0.06 -0.01 0.49 -0.51 4.44 4.47 3hoaA1 PRO 288 HB2 0.21 -0.18 0.07 -0.04 2.28 2.34 3hoaA1 PRO 288 HB3 0.13 0.09 0.15 -0.04 2.02 2.35 3hoaA1 PRO 288 HG2 0.17 -0.12 0.12 -0.04 2.03 2.16 3hoaA1 PRO 288 HG3 0.13 0.23 0.11 -0.04 2.03 2.46 3hoaA1 PRO 288 HD2 0.08 0.10 0.21 -0.04 3.68 4.02 3hoaA1 PRO 288 HD3 0.09 0.23 0.28 -0.04 3.65 4.21 3hoaA1 LYS 289 H 0.04 0.23 0.23 -0.55 8.42 8.37 3hoaA1 LYS 289 HA 0.12 0.10 0.33 -0.75 4.32 4.11 3hoaA1 LYS 289 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 3hoaA1 LYS 289 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 3hoaA1 LYS 289 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 3hoaA1 LYS 289 HG3 0.02 0.18 0.14 -0.04 1.46 1.77 3hoaA1 LYS 289 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 3hoaA1 LYS 289 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.57 3hoaA1 LYS 289 HE2 -0.03 -0.12 0.11 -0.04 2.99 2.91 3hoaA1 LYS 289 HE3 -0.01 0.18 0.09 -0.04 2.99 3.20 3hoaA1 GLU 290 H -0.06 0.08 -0.23 -0.55 8.60 7.83 3hoaA1 GLU 290 HA -0.04 0.08 0.42 -0.75 4.29 4.00 3hoaA1 GLU 290 HB2 -0.20 -0.00 0.06 -0.04 2.09 1.91 3hoaA1 GLU 290 HB3 -0.12 -0.03 0.07 -0.04 1.99 1.87 3hoaA1 GLU 290 HG2 -1.00 0.09 -0.20 -0.04 2.34 1.19 3hoaA1 GLU 290 HG3 -0.56 -0.02 -0.09 -0.04 2.34 1.63 3hoaA1 HIS 291 H -0.02 0.43 -0.42 -0.55 8.41 7.85 3hoaA1 HIS 291 HA 0.06 0.16 0.76 -0.75 4.63 4.86 3hoaA1 HIS 291 HB2 0.00 0.19 -0.05 -0.04 3.26 3.36 3hoaA1 HIS 291 HB3 -0.02 -0.16 -0.00 -0.04 3.20 2.97 3hoaA1 HIS 291 HD2 0.02 0.02 -0.10 -0.04 6.97 6.87 3hoaA1 HIS 291 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 3hoaA1 TRP 292 H 0.26 0.33 -0.36 -0.55 7.97 7.65 3hoaA1 TRP 292 HA -0.01 0.06 0.33 -0.75 4.62 4.25 3hoaA1 TRP 292 HB2 -0.03 0.05 0.13 -0.04 3.23 3.34 3hoaA1 TRP 292 HB3 -0.05 0.01 0.05 -0.04 3.23 3.20 3hoaA1 TRP 292 HD1 -0.05 0.06 -0.04 -0.04 7.22 7.16 3hoaA1 TRP 292 HE1 -0.06 0.02 -0.10 -0.04 10.20 10.02 3hoaA1 TRP 292 HE3 -0.31 -0.00 -0.37 -0.04 7.59 6.86 3hoaA1 TRP 292 HZ2 -0.11 0.10 0.00 -0.04 7.44 7.39 3hoaA1 TRP 292 HZ3 -1.56 -0.02 -0.09 -0.04 7.13 5.42 3hoaA1 TRP 292 HH2 -0.36 0.06 -0.33 -0.04 7.19 6.52 3hoaA1 GLY 293 H -1.52 0.15 0.11 -0.55 8.43 6.62 3hoaA1 GLY 293 HA2 -1.21 -0.01 0.29 -0.51 4.01 2.57 3hoaA1 GLY 293 HA3 -0.72 0.07 0.50 -0.51 4.01 3.35 3hoaA1 THR 294 H -0.28 0.23 -0.13 -0.55 8.28 7.55 3hoaA1 THR 294 HA 0.05 0.20 0.79 -0.75 4.39 4.68 3hoaA1 THR 294 HB 0.02 0.50 -0.06 -0.04 4.32 4.73 3hoaA1 THR 294 HG23 -0.15 -0.09 -0.11 -0.04 1.22 0.84 3hoaA1 PRO 295 HA -0.17 0.09 0.38 -0.51 4.44 4.23 3hoaA1 PRO 295 HB2 -0.42 -0.01 -0.03 -0.04 2.28 1.77 3hoaA1 PRO 295 HB3 -0.25 0.10 0.05 -0.04 2.02 1.87 3hoaA1 PRO 295 HG2 -1.08 0.11 0.12 -0.04 2.03 1.15 3hoaA1 PRO 295 HG3 -0.25 0.07 0.03 -0.04 2.03 1.84 3hoaA1 PRO 295 HD2 -0.73 0.05 0.21 -0.04 3.68 3.17 3hoaA1 PRO 295 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 3hoaA1 ARG 296 H -0.27 0.07 -0.30 -0.55 8.46 7.40 3hoaA1 ARG 296 HA -0.21 0.07 0.27 -0.75 4.34 3.73 3hoaA1 ARG 296 HB2 -0.29 -0.01 0.07 -0.04 1.90 1.63 3hoaA1 ARG 296 HB3 -0.25 -0.02 -0.01 -0.04 1.80 1.48 3hoaA1 ARG 296 HG2 -0.74 -0.10 -0.03 -0.04 1.67 0.75 3hoaA1 ARG 296 HG3 -0.41 0.09 -0.22 -0.04 1.67 1.08 3hoaA1 ARG 296 HD2 -0.24 0.06 0.07 -0.04 3.22 3.07 3hoaA1 ARG 296 HD3 -0.29 -0.03 0.00 -0.04 3.22 2.86 3hoaA1 GLY 297 H -0.11 0.49 -0.41 -0.55 8.43 7.85 3hoaA1 GLY 297 HA2 0.01 0.17 0.78 -0.51 4.01 4.47 3hoaA1 GLY 297 HA3 0.02 0.03 0.11 -0.51 4.01 3.66 3hoaA1 ASP 298 H -0.11 0.48 -0.19 -0.55 8.40 8.03 3hoaA1 ASP 298 HA -0.13 0.06 0.73 -0.75 4.63 4.55 3hoaA1 ASP 298 HB2 -0.09 0.11 0.05 -0.04 2.71 2.73 3hoaA1 ASP 298 HB3 -0.08 0.01 0.00 -0.04 2.70 2.59 3hoaA1 ALA 299 H -0.11 0.05 0.09 -0.55 8.40 7.89 3hoaA1 ALA 299 HA -0.19 0.09 0.34 -0.75 4.34 3.82 3hoaA1 ALA 299 HB3 -0.22 -0.02 0.02 -0.04 1.41 1.15 3hoaA1 VAL 300 H 0.25 0.11 0.08 -0.55 8.24 8.13 3hoaA1 VAL 300 HA 0.07 0.20 0.33 -0.75 4.13 3.97 3hoaA1 VAL 300 HB 0.13 0.36 0.14 -0.04 2.12 2.71 3hoaA1 VAL 300 HG13 0.19 -0.06 0.02 -0.04 0.97 1.08 3hoaA1 VAL 300 HG23 0.09 -0.01 0.01 -0.04 0.95 0.99 3hoaA1 SER 301 H 0.23 0.13 0.06 -0.55 8.46 8.34 3hoaA1 SER 301 HA 0.13 0.35 0.57 -0.75 4.49 4.79 3hoaA1 SER 301 HB2 0.13 0.08 0.37 -0.04 3.95 4.48 3hoaA1 SER 301 HB3 0.13 0.26 -0.09 -0.04 3.93 4.19 3hoaA1 LEU 302 H 0.09 0.62 0.28 -0.55 8.37 8.81 3hoaA1 LEU 302 HA 0.13 0.11 0.47 -0.75 4.35 4.31 3hoaA1 LEU 302 HB2 -0.15 0.01 0.10 -0.04 1.64 1.56 3hoaA1 LEU 302 HB3 -0.28 -0.04 0.00 -0.04 1.64 1.28 3hoaA1 LEU 302 HG 0.04 0.16 0.13 -0.04 1.64 1.92 3hoaA1 LEU 302 HD13 -0.53 -0.00 0.01 -0.04 0.93 0.36 3hoaA1 LEU 302 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 3hoaA1 GLY 303 H 0.11 0.17 -0.11 -0.55 8.43 8.05 3hoaA1 GLY 303 HA2 0.02 0.23 0.42 -0.51 4.01 4.18 3hoaA1 GLY 303 HA3 0.11 0.04 0.22 -0.51 4.01 3.88 3hoaA1 VAL 304 H 0.28 0.11 -0.24 -0.55 8.24 7.84 3hoaA1 VAL 304 HA 0.40 0.08 0.37 -0.75 4.13 4.22 3hoaA1 VAL 304 HB 0.26 -0.02 0.08 -0.04 2.12 2.40 3hoaA1 VAL 304 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 3hoaA1 VAL 304 HG23 0.24 0.01 -0.02 -0.04 0.95 1.13 3hoaA1 HIS 305 H 0.37 0.42 -0.26 -0.55 8.41 8.39 3hoaA1 HIS 305 HA 0.51 0.09 0.43 -0.75 4.63 4.90 3hoaA1 HIS 305 HB2 0.23 0.20 0.19 -0.04 3.26 3.84 3hoaA1 HIS 305 HB3 0.29 0.02 0.04 -0.04 3.20 3.51 3hoaA1 HIS 305 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.86 3hoaA1 HIS 305 HE1 0.14 0.11 0.01 -0.04 7.75 7.96 3hoaA1 GLU 306 H 0.26 0.77 -0.10 -0.55 8.60 8.98 3hoaA1 GLU 306 HA 0.09 0.00 0.40 -0.75 4.29 4.03 3hoaA1 GLU 306 HB2 0.12 0.04 0.08 -0.04 2.09 2.29 3hoaA1 GLU 306 HB3 0.09 0.07 0.16 -0.04 1.99 2.27 3hoaA1 GLU 306 HG2 0.21 -0.04 0.07 -0.04 2.34 2.54 3hoaA1 GLU 306 HG3 0.12 -0.06 -0.05 -0.04 2.34 2.31 3hoaA1 SER 307 H 0.19 0.41 -0.39 -0.55 8.46 8.12 3hoaA1 SER 307 HA 0.12 0.13 0.41 -0.75 4.49 4.39 3hoaA1 SER 307 HB2 0.39 -0.10 -0.05 -0.04 3.95 4.15 3hoaA1 SER 307 HB3 0.34 0.01 0.12 -0.04 3.93 4.36 3hoaA1 GLN 308 H 0.11 0.43 -0.35 -0.55 8.47 8.11 3hoaA1 GLN 308 HA 0.17 0.04 0.48 -0.75 4.36 4.29 3hoaA1 GLN 308 HB2 0.09 0.16 0.11 -0.04 2.15 2.46 3hoaA1 GLN 308 HB3 0.16 0.11 0.00 -0.04 2.02 2.24 3hoaA1 GLN 308 HG2 -0.19 0.20 0.05 -0.04 2.40 2.43 3hoaA1 GLN 308 HG3 -0.37 -0.02 0.00 -0.04 2.39 1.96 3hoaA1 GLN 308 HE21 0.00 -0.01 -0.15 -0.04 6.97 6.77 3hoaA1 GLN 308 HE22 0.07 -0.06 -0.30 -0.04 7.69 7.36 3hoaA1 SER 309 H -0.15 0.39 -0.15 -0.55 8.46 8.01 3hoaA1 SER 309 HA -0.16 -0.03 0.49 -0.75 4.49 4.03 3hoaA1 SER 309 HB2 -1.09 0.13 0.08 -0.04 3.95 3.03 3hoaA1 SER 309 HB3 -1.48 -0.03 0.06 -0.04 3.93 2.45 3hoaA1 ARG 310 H -0.08 0.66 -0.14 -0.55 8.46 8.35 3hoaA1 ARG 310 HA -0.02 0.02 0.42 -0.75 4.34 4.00 3hoaA1 ARG 310 HB2 0.00 0.12 -0.01 -0.04 1.90 1.97 3hoaA1 ARG 310 HB3 -0.00 -0.08 0.03 -0.04 1.80 1.71 3hoaA1 ARG 310 HG2 0.00 0.13 0.05 -0.04 1.67 1.81 3hoaA1 ARG 310 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.51 3hoaA1 ARG 310 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.20 3hoaA1 ARG 310 HD3 0.16 -0.00 -0.06 -0.04 3.22 3.28 3hoaA1 THR 311 H 0.03 0.36 -0.54 -0.55 8.28 7.57 3hoaA1 THR 311 HA -0.12 -0.04 0.41 -0.75 4.39 3.88 3hoaA1 THR 311 HB 0.03 0.19 0.19 -0.04 4.32 4.69 3hoaA1 THR 311 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.88 3hoaA1 TRP 312 H 0.19 0.45 -0.13 -0.55 7.97 7.94 3hoaA1 TRP 312 HA -0.06 0.02 0.49 -0.75 4.62 4.32 3hoaA1 TRP 312 HB2 -0.06 0.09 0.14 -0.04 3.23 3.36 3hoaA1 TRP 312 HB3 -0.10 -0.00 -0.00 -0.04 3.23 3.08 3hoaA1 TRP 312 HD1 0.04 0.27 0.11 -0.04 7.22 7.60 3hoaA1 TRP 312 HE1 0.08 0.00 -0.05 -0.04 10.20 10.20 3hoaA1 TRP 312 HE3 -0.19 -0.04 -0.02 -0.04 7.59 7.30 3hoaA1 TRP 312 HZ2 0.09 -0.03 -0.08 -0.04 7.44 7.38 3hoaA1 TRP 312 HZ3 -0.35 -0.02 -0.02 -0.04 7.13 6.70 3hoaA1 TRP 312 HH2 0.32 0.02 -0.02 -0.04 7.19 7.47 3hoaA1 GLU 313 H 0.08 0.46 -0.21 -0.55 8.60 8.39 3hoaA1 GLU 313 HA 0.13 0.03 0.36 -0.75 4.29 4.06 3hoaA1 GLU 313 HB2 0.13 0.09 0.03 -0.04 2.09 2.30 3hoaA1 GLU 313 HB3 0.10 -0.07 0.08 -0.04 1.99 2.06 3hoaA1 GLU 313 HG2 0.23 -0.02 -0.11 -0.04 2.34 2.40 3hoaA1 GLU 313 HG3 0.27 0.20 0.08 -0.04 2.34 2.84 3hoaA1 ASN 314 H -0.00 0.47 -0.09 -0.55 8.53 8.36 3hoaA1 ASN 314 HA 0.04 0.20 0.87 -0.75 4.76 5.12 3hoaA1 ASN 314 HB2 0.01 0.05 0.13 -0.04 2.88 3.04 3hoaA1 ASN 314 HB3 0.09 -0.01 -0.06 -0.04 2.79 2.77 3hoaA1 ASN 314 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 3hoaA1 ASN 314 HD22 0.05 -0.00 0.01 -0.04 7.74 7.75 3hoaA1 LEU 315 H -0.16 0.33 0.15 -0.55 8.37 8.15 3hoaA1 LEU 315 HA -0.31 -0.00 0.33 -0.75 4.35 3.61 3hoaA1 LEU 315 HB2 -0.47 0.22 0.20 -0.04 1.64 1.54 3hoaA1 LEU 315 HB3 -1.27 -0.04 0.05 -0.04 1.64 0.33 3hoaA1 LEU 315 HG -0.26 0.07 0.04 -0.04 1.64 1.45 3hoaA1 LEU 315 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.45 3hoaA1 LEU 315 HD23 -0.78 -0.02 -0.05 -0.04 0.89 0.00 3hoaA1 VAL 316 H -0.26 0.36 -0.28 -0.55 8.24 7.51 3hoaA1 VAL 316 HA -0.21 0.07 0.78 -0.75 4.13 4.02 3hoaA1 VAL 316 HB -0.34 0.07 0.13 -0.04 2.12 1.95 3hoaA1 VAL 316 HG13 -0.51 -0.01 -0.12 -0.04 0.97 0.28 3hoaA1 VAL 316 HG23 -0.76 0.03 -0.13 -0.04 0.95 0.04 3hoaA1 GLY 317 H -0.25 0.23 -0.37 -0.55 8.43 7.50 3hoaA1 GLY 317 HA2 -1.62 -0.06 0.27 -0.51 4.01 2.08 3hoaA1 GLY 317 HA3 -0.24 0.26 0.31 -0.51 4.01 3.83 3hoaA1 ARG 318 H 0.06 0.42 -0.28 -0.55 8.46 8.10 3hoaA1 ARG 318 HA 0.67 0.17 0.91 -0.75 4.34 5.33 3hoaA1 ARG 318 HB2 0.10 0.00 0.09 -0.04 1.90 2.04 3hoaA1 ARG 318 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 3hoaA1 ARG 318 HG2 -0.24 0.01 -0.04 -0.04 1.67 1.36 3hoaA1 ARG 318 HG3 0.03 0.19 -0.06 -0.04 1.67 1.79 3hoaA1 ARG 318 HD2 -0.04 -0.13 0.00 -0.04 3.22 3.01 3hoaA1 ARG 318 HD3 -0.23 0.21 0.07 -0.04 3.22 3.23 3hoaA1 SER 319 H 0.20 0.40 -0.37 -0.55 8.46 8.15 3hoaA1 SER 319 HA 0.33 0.11 0.50 -0.75 4.49 4.68 3hoaA1 SER 319 HB2 0.27 -0.20 0.16 -0.04 3.95 4.14 3hoaA1 SER 319 HB3 0.20 0.40 0.10 -0.04 3.93 4.59 3hoaA1 LEU 320 H 0.17 0.15 0.16 -0.55 8.37 8.31 3hoaA1 LEU 320 HA -0.20 0.14 0.39 -0.75 4.35 3.92 3hoaA1 LEU 320 HB2 -0.18 0.07 0.14 -0.04 1.64 1.63 3hoaA1 LEU 320 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 3hoaA1 LEU 320 HG -0.39 0.05 -0.01 -0.04 1.64 1.26 3hoaA1 LEU 320 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3hoaA1 LEU 320 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3hoaA1 GLY 321 H 0.20 0.09 -0.03 -0.55 8.43 8.14 3hoaA1 GLY 321 HA2 0.13 0.08 0.36 -0.51 4.01 4.07 3hoaA1 GLY 321 HA3 0.23 0.13 0.28 -0.51 4.01 4.13 3hoaA1 PHE 322 H 0.44 0.10 -0.43 -0.55 8.34 7.90 3hoaA1 PHE 322 HA 0.24 0.11 0.29 -0.75 4.62 4.50 3hoaA1 PHE 322 HB2 0.05 0.09 0.03 -0.04 3.15 3.29 3hoaA1 PHE 322 HB3 -0.04 0.15 -0.03 -0.04 3.06 3.10 3hoaA1 PHE 322 HD2 -0.89 -0.01 -0.19 -0.04 7.28 6.14 3hoaA1 PHE 322 HE2 -0.73 -0.02 -0.07 -0.04 7.38 6.51 3hoaA1 PHE 322 HZ -0.58 -0.05 -0.05 -0.04 7.32 6.60 3hoaA1 TRP 323 H 0.47 0.38 -0.31 -0.55 7.97 7.96 3hoaA1 TRP 323 HA 0.40 0.01 0.57 -0.75 4.62 4.85 3hoaA1 TRP 323 HB2 0.37 0.11 0.06 -0.04 3.23 3.74 3hoaA1 TRP 323 HB3 0.40 -0.11 0.02 -0.04 3.23 3.49 3hoaA1 TRP 323 HD1 0.60 0.19 -0.19 -0.04 7.22 7.78 3hoaA1 TRP 323 HE1 0.63 0.25 0.15 -0.04 10.20 11.20 3hoaA1 TRP 323 HE3 0.55 -0.14 -0.08 -0.04 7.59 7.87 3hoaA1 TRP 323 HZ2 0.42 0.02 -0.04 -0.04 7.44 7.81 3hoaA1 TRP 323 HZ3 0.62 -0.02 -0.17 -0.04 7.13 7.52 3hoaA1 TRP 323 HH2 0.85 -0.05 -0.08 -0.04 7.19 7.87 3hoaA1 GLU 324 H 0.24 0.47 -0.16 -0.55 8.60 8.61 3hoaA1 GLU 324 HA 0.19 -0.06 0.47 -0.75 4.29 4.14 3hoaA1 GLU 324 HB2 0.08 0.12 0.16 -0.04 2.09 2.41 3hoaA1 GLU 324 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 3hoaA1 GLU 324 HG2 0.07 -0.09 0.01 -0.04 2.34 2.29 3hoaA1 GLU 324 HG3 0.11 0.29 0.01 -0.04 2.34 2.70 3hoaA1 ARG 325 H 0.02 0.31 -0.39 -0.55 8.46 7.84 3hoaA1 ARG 325 HA -0.15 0.11 0.52 -0.75 4.34 4.06 3hoaA1 ARG 325 HB2 -0.22 0.15 0.10 -0.04 1.90 1.90 3hoaA1 ARG 325 HB3 -0.28 0.12 0.18 -0.04 1.80 1.78 3hoaA1 ARG 325 HG2 -0.69 -0.05 -0.03 -0.04 1.67 0.86 3hoaA1 ARG 325 HG3 -2.05 -0.07 -0.37 -0.04 1.67 -0.86 3hoaA1 ARG 325 HD2 -0.37 -0.01 0.06 -0.04 3.22 2.85 3hoaA1 ARG 325 HD3 -0.33 0.01 -0.31 -0.04 3.22 2.55 3hoaA1 PHE 326 H -0.02 0.32 0.02 -0.55 8.34 8.11 3hoaA1 PHE 326 HA 0.06 0.22 1.07 -0.75 4.62 5.21 3hoaA1 PHE 326 HB2 -0.60 0.08 0.03 -0.04 3.15 2.61 3hoaA1 PHE 326 HB3 0.09 -0.12 0.07 -0.04 3.06 3.05 3hoaA1 PHE 326 HD2 -0.89 0.05 -0.00 -0.04 7.28 6.39 3hoaA1 PHE 326 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.07 3hoaA1 PHE 326 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 3hoaA1 PHE 327 H 0.58 0.77 0.03 -0.55 8.34 9.16 3hoaA1 PHE 327 HA 0.40 -0.03 0.43 -0.75 4.62 4.67 3hoaA1 PHE 327 HB2 0.47 0.04 0.15 -0.04 3.15 3.77 3hoaA1 PHE 327 HB3 0.21 0.08 0.11 -0.04 3.06 3.43 3hoaA1 PHE 327 HD2 -0.33 0.01 -0.06 -0.04 7.28 6.86 3hoaA1 PHE 327 HE2 -0.49 0.07 -0.08 -0.04 7.38 6.83 3hoaA1 PHE 327 HZ -0.07 0.07 -0.22 -0.04 7.32 7.06 3hoaA1 PRO 328 HA -0.09 0.04 0.40 -0.51 4.44 4.28 3hoaA1 PRO 328 HB2 0.03 0.02 -0.04 -0.04 2.28 2.24 3hoaA1 PRO 328 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 3hoaA1 PRO 328 HG2 0.07 0.03 -0.06 -0.04 2.03 2.03 3hoaA1 PRO 328 HG3 0.06 0.15 0.02 -0.04 2.03 2.23 3hoaA1 PRO 328 HD2 0.24 0.02 -0.39 -0.04 3.68 3.50 3hoaA1 PRO 328 HD3 0.24 0.12 0.06 -0.04 3.65 4.03 3hoaA1 ARG 329 H 0.15 0.26 -0.42 -0.55 8.46 7.89 3hoaA1 ARG 329 HA 0.06 0.04 0.40 -0.75 4.34 4.09 3hoaA1 ARG 329 HB2 0.24 0.05 0.10 -0.04 1.90 2.25 3hoaA1 ARG 329 HB3 0.50 0.15 0.13 -0.04 1.80 2.53 3hoaA1 ARG 329 HG2 0.35 0.02 -0.02 -0.04 1.67 1.98 3hoaA1 ARG 329 HG3 0.28 -0.06 -0.12 -0.04 1.67 1.73 3hoaA1 ARG 329 HD2 0.09 -0.02 0.03 -0.04 3.22 3.28 3hoaA1 ARG 329 HD3 0.13 0.04 0.00 -0.04 3.22 3.35 3hoaA1 ALA 330 H 0.18 0.59 -0.02 -0.55 8.40 8.60 3hoaA1 ALA 330 HA -0.37 -0.04 0.37 -0.75 4.34 3.55 3hoaA1 ALA 330 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3hoaA1 ARG 331 H -0.46 0.89 -0.13 -0.55 8.46 8.20 3hoaA1 ARG 331 HA -0.34 -0.03 0.28 -0.75 4.34 3.50 3hoaA1 ARG 331 HB2 -0.81 -0.04 0.03 -0.04 1.90 1.05 3hoaA1 ARG 331 HB3 -0.29 0.15 0.13 -0.04 1.80 1.75 3hoaA1 ARG 331 HG2 -0.12 -0.02 -0.29 -0.04 1.67 1.20 3hoaA1 ARG 331 HG3 -0.15 0.07 -0.05 -0.04 1.67 1.50 3hoaA1 ARG 331 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.09 3hoaA1 ARG 331 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3hoaA1 GLU 332 H -0.13 0.38 -0.44 -0.55 8.60 7.86 3hoaA1 GLU 332 HA -0.08 0.03 0.48 -0.75 4.29 3.97 3hoaA1 GLU 332 HB2 -0.05 0.14 0.18 -0.04 2.09 2.32 3hoaA1 GLU 332 HB3 -0.05 -0.11 0.01 -0.04 1.99 1.81 3hoaA1 GLU 332 HG2 -0.04 -0.09 0.01 -0.04 2.34 2.19 3hoaA1 GLU 332 HG3 -0.06 0.07 0.01 -0.04 2.34 2.32 3hoaA1 VAL 333 H -0.21 0.42 -0.10 -0.55 8.24 7.80 3hoaA1 VAL 333 HA -0.26 0.05 0.59 -0.75 4.13 3.76 3hoaA1 VAL 333 HB -0.79 0.05 0.10 -0.04 2.12 1.44 3hoaA1 VAL 333 HG13 -1.09 -0.03 -0.14 -0.04 0.97 -0.34 3hoaA1 VAL 333 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.77 3hoaA1 PHE 334 H -0.10 0.72 -0.04 -0.55 8.34 8.36 3hoaA1 PHE 334 HA -0.04 0.11 1.08 -0.75 4.62 5.01 3hoaA1 PHE 334 HB2 0.01 0.04 0.08 -0.04 3.15 3.25 3hoaA1 PHE 334 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.96 3hoaA1 PHE 334 HD2 -0.00 0.04 0.00 -0.04 7.28 7.28 3hoaA1 PHE 334 HE2 -0.23 0.00 -0.16 -0.04 7.38 6.95 3hoaA1 PHE 334 HZ 0.07 -0.03 -0.23 -0.04 7.32 7.09 3hoaA1 ALA 335 H 0.03 0.18 0.15 -0.55 8.40 8.21 3hoaA1 ALA 335 HA -0.01 0.16 0.39 -0.75 4.34 4.13 3hoaA1 ALA 335 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3hoaA1 SER 336 H -0.08 0.14 -0.16 -0.55 8.46 7.81 3hoaA1 SER 336 HA -0.06 0.02 0.36 -0.75 4.49 4.06 3hoaA1 SER 336 HB2 -0.54 0.03 -0.03 -0.04 3.95 3.37 3hoaA1 SER 336 HB3 -0.21 0.00 0.07 -0.04 3.93 3.74 3hoaA1 LEU 337 H 0.01 0.46 -0.58 -0.55 8.37 7.72 3hoaA1 LEU 337 HA 0.08 0.08 0.70 -0.75 4.35 4.46 3hoaA1 LEU 337 HB2 -0.06 0.28 -0.00 -0.04 1.64 1.82 3hoaA1 LEU 337 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.50 3hoaA1 LEU 337 HG 0.16 -0.05 -0.15 -0.04 1.64 1.56 3hoaA1 LEU 337 HD13 -0.30 0.02 -0.19 -0.04 0.93 0.42 3hoaA1 LEU 337 HD23 0.18 0.00 -0.16 -0.04 0.89 0.87 3hoaA1 GLY 338 H -0.00 0.65 -0.13 -0.55 8.43 8.41 3hoaA1 GLY 338 HA2 -0.02 0.08 0.39 -0.51 4.01 3.96 3hoaA1 GLY 338 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 3hoaA1 ASP 339 H 0.04 0.14 -0.39 -0.55 8.40 7.64 3hoaA1 ASP 339 HA 0.05 0.19 0.81 -0.75 4.63 4.92 3hoaA1 ASP 339 HB2 0.04 -0.04 0.17 -0.04 2.71 2.84 3hoaA1 ASP 339 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.66 3hoaA1 VAL 340 H 0.12 0.69 -0.28 -0.55 8.24 8.23 3hoaA1 VAL 340 HA 0.11 0.12 1.04 -0.75 4.13 4.64 3hoaA1 VAL 340 HB 0.34 0.12 0.09 -0.04 2.12 2.63 3hoaA1 VAL 340 HG13 0.18 0.00 -0.09 -0.04 0.97 1.02 3hoaA1 VAL 340 HG23 0.13 -0.02 -0.08 -0.04 0.95 0.93 3hoaA1 SER 341 H 0.07 0.09 0.18 -0.55 8.46 8.25 3hoaA1 SER 341 HA 0.12 0.25 0.71 -0.75 4.49 4.82 3hoaA1 SER 341 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 3hoaA1 SER 341 HB3 0.05 0.13 0.09 -0.04 3.93 4.15 3hoaA1 LEU 342 H -0.05 0.23 0.16 -0.55 8.37 8.16 3hoaA1 LEU 342 HA -1.04 0.12 0.38 -0.75 4.35 3.05 3hoaA1 LEU 342 HB2 0.02 0.11 0.11 -0.04 1.64 1.83 3hoaA1 LEU 342 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 3hoaA1 LEU 342 HG 0.01 -0.02 -0.29 -0.04 1.64 1.30 3hoaA1 LEU 342 HD13 0.19 0.02 -0.13 -0.04 0.93 0.96 3hoaA1 LEU 342 HD23 0.10 0.03 -0.02 -0.04 0.89 0.96 3hoaA1 GLU 343 H -0.04 0.09 -0.11 -0.55 8.60 7.99 3hoaA1 GLU 343 HA 0.02 0.12 0.37 -0.75 4.29 4.04 3hoaA1 GLU 343 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 3hoaA1 GLU 343 HB3 0.00 0.10 -0.04 -0.04 1.99 2.01 3hoaA1 GLU 343 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 3hoaA1 GLU 343 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 3hoaA1 ASP 344 H -0.01 0.05 -0.27 -0.55 8.40 7.62 3hoaA1 ASP 344 HA 0.09 0.11 0.47 -0.75 4.63 4.54 3hoaA1 ASP 344 HB2 0.03 0.03 0.16 -0.04 2.71 2.88 3hoaA1 ASP 344 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 3hoaA1 PHE 345 H -0.06 0.56 -0.10 -0.55 8.34 8.19 3hoaA1 PHE 345 HA -0.18 0.01 0.43 -0.75 4.62 4.13 3hoaA1 PHE 345 HB2 -0.33 0.02 0.00 -0.04 3.15 2.80 3hoaA1 PHE 345 HB3 -0.73 0.06 0.09 -0.04 3.06 2.44 3hoaA1 PHE 345 HD2 -0.41 0.01 -0.14 -0.04 7.28 6.71 3hoaA1 PHE 345 HE2 -1.73 0.02 -0.10 -0.04 7.38 5.53 3hoaA1 PHE 345 HZ -1.61 -0.01 -0.08 -0.04 7.32 5.57 3hoaA1 HIS 346 H 0.03 0.69 -0.06 -0.55 8.41 8.53 3hoaA1 HIS 346 HA -0.23 0.05 0.32 -0.75 4.63 4.02 3hoaA1 HIS 346 HB2 0.10 -0.03 0.04 -0.04 3.26 3.33 3hoaA1 HIS 346 HB3 0.00 0.05 0.08 -0.04 3.20 3.29 3hoaA1 HIS 346 HD2 0.48 0.09 -0.31 -0.04 6.97 7.19 3hoaA1 HIS 346 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 3hoaA1 PHE 347 H 0.10 0.38 -0.36 -0.55 8.34 7.91 3hoaA1 PHE 347 HA -0.24 0.07 0.37 -0.75 4.62 4.07 3hoaA1 PHE 347 HB2 -0.09 0.16 0.14 -0.04 3.15 3.31 3hoaA1 PHE 347 HB3 -0.13 -0.01 0.13 -0.04 3.06 3.01 3hoaA1 PHE 347 HD2 -0.19 -0.03 -0.01 -0.04 7.28 7.01 3hoaA1 PHE 347 HE2 -0.68 -0.04 -0.21 -0.04 7.38 6.40 3hoaA1 PHE 347 HZ -0.79 0.06 -0.33 -0.04 7.32 6.22 3hoaA1 ALA 348 H -0.16 0.49 -0.22 -0.55 8.40 7.96 3hoaA1 ALA 348 HA -0.26 -0.08 0.29 -0.75 4.34 3.54 3hoaA1 ALA 348 HB3 -0.27 0.01 0.07 -0.04 1.41 1.18 3hoaA1 VAL 349 H -0.51 0.59 -0.08 -0.55 8.24 7.70 3hoaA1 VAL 349 HA -0.24 -0.00 0.47 -0.75 4.13 3.60 3hoaA1 VAL 349 HB -0.30 -0.04 0.14 -0.04 2.12 1.89 3hoaA1 VAL 349 HG13 -0.71 -0.00 0.01 -0.04 0.97 0.23 3hoaA1 VAL 349 HG23 -0.29 0.05 -0.05 -0.04 0.95 0.61 3hoaA1 ASN 350 H -0.15 0.30 -0.91 -0.55 8.53 7.22 3hoaA1 ASN 350 HA -0.01 0.08 0.82 -0.75 4.76 4.90 3hoaA1 ASN 350 HB2 -0.13 0.17 0.06 -0.04 2.88 2.94 3hoaA1 ASN 350 HB3 0.04 -0.14 0.13 -0.04 2.79 2.78 3hoaA1 ASN 350 HD21 -0.32 0.37 0.05 -0.04 7.03 7.09 3hoaA1 ASN 350 HD22 -0.87 0.31 0.00 -0.04 7.74 7.14 3hoaA1 ALA 351 H -0.05 0.36 -0.09 -0.55 8.40 8.07 3hoaA1 ALA 351 HA 0.13 0.02 0.46 -0.75 4.34 4.20 3hoaA1 ALA 351 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 3hoaA1 VAL 352 H 0.30 0.20 0.23 -0.55 8.24 8.41 3hoaA1 VAL 352 HA -0.00 0.04 0.88 -0.75 4.13 4.29 3hoaA1 VAL 352 HB -0.23 0.08 0.10 -0.04 2.12 2.03 3hoaA1 VAL 352 HG13 -0.19 -0.04 -0.10 -0.04 0.97 0.60 3hoaA1 VAL 352 HG23 -0.16 0.01 -0.01 -0.04 0.95 0.75 3hoaA1 GLU 353 H -0.02 0.05 0.05 -0.55 8.60 8.13 3hoaA1 GLU 353 HA -0.04 0.18 0.54 -0.75 4.29 4.21 3hoaA1 GLU 353 HB2 -0.00 0.17 -0.21 -0.04 2.09 2.00 3hoaA1 GLU 353 HB3 0.01 -0.09 -0.14 -0.04 1.99 1.73 3hoaA1 GLU 353 HG2 0.00 0.15 -0.34 -0.04 2.34 2.11 3hoaA1 GLU 353 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 3hoaA1 PRO 354 HA 0.00 -0.09 0.48 -0.51 4.44 4.32 3hoaA1 PRO 354 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 3hoaA1 PRO 354 HB3 -0.05 0.05 0.18 -0.04 2.02 2.15 3hoaA1 PRO 354 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 3hoaA1 PRO 354 HG3 -0.04 0.12 0.09 -0.04 2.03 2.16 3hoaA1 PRO 354 HD2 -0.04 0.13 0.20 -0.04 3.68 3.92 3hoaA1 PRO 354 HD3 -0.06 0.09 0.11 -0.04 3.65 3.75 3hoaA1 SER 355 H 0.12 0.12 0.19 -0.55 8.46 8.35 3hoaA1 SER 355 HA 0.07 0.18 0.67 -0.75 4.49 4.66 3hoaA1 SER 355 HB2 0.07 -0.23 0.08 -0.04 3.95 3.83 3hoaA1 SER 355 HB3 0.05 0.16 -0.15 -0.04 3.93 3.95 3hoaA1 LEU 356 H 0.10 0.10 0.07 -0.55 8.37 8.10 3hoaA1 LEU 356 HA 0.36 0.24 0.69 -0.75 4.35 4.89 3hoaA1 LEU 356 HB2 0.05 -0.05 0.04 -0.04 1.64 1.64 3hoaA1 LEU 356 HB3 0.04 0.17 0.05 -0.04 1.64 1.85 3hoaA1 LEU 356 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 3hoaA1 LEU 356 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3hoaA1 LEU 356 HD23 0.08 0.03 -0.51 -0.04 0.89 0.46 3hoaA1 ILE 357 H 0.08 0.07 -0.04 -0.55 8.25 7.82 3hoaA1 ILE 357 HA 0.05 0.19 0.81 -0.75 4.18 4.47 3hoaA1 ILE 357 HB 0.01 0.01 0.07 -0.04 1.89 1.94 3hoaA1 ILE 357 HG12 0.02 0.06 -0.03 -0.04 1.49 1.50 3hoaA1 ILE 357 HG13 0.03 0.08 -0.08 -0.04 1.21 1.20 3hoaA1 ILE 357 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 3hoaA1 ILE 357 HD13 0.03 -0.06 -0.04 -0.04 0.88 0.76 3hoaA1 ARG 358 H -0.12 0.23 0.12 -0.55 8.46 8.14 3hoaA1 ARG 358 HA -1.06 0.10 0.31 -0.75 4.34 2.94 3hoaA1 ARG 358 HB2 -0.30 0.06 0.08 -0.04 1.90 1.69 3hoaA1 ARG 358 HB3 -0.19 -0.05 0.10 -0.04 1.80 1.62 3hoaA1 ARG 358 HG2 -0.30 0.06 -0.35 -0.04 1.67 1.04 3hoaA1 ARG 358 HG3 -0.72 0.03 -0.05 -0.04 1.67 0.89 3hoaA1 ARG 358 HD2 -0.50 -0.01 -0.11 -0.04 3.22 2.57 3hoaA1 ARG 358 HD3 -0.50 -0.01 -0.10 -0.04 3.22 2.56 3hoaA1 VAL 359 H -0.05 0.10 -0.10 -0.55 8.24 7.63 3hoaA1 VAL 359 HA 0.08 0.12 0.33 -0.75 4.13 3.90 3hoaA1 VAL 359 HB 0.05 0.08 0.07 -0.04 2.12 2.28 3hoaA1 VAL 359 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 3hoaA1 VAL 359 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.86 3hoaA1 GLU 360 H -0.03 0.19 -0.76 -0.55 8.60 7.46 3hoaA1 GLU 360 HA 0.07 0.18 0.76 -0.75 4.29 4.54 3hoaA1 GLU 360 HB2 0.02 0.02 -0.05 -0.04 2.09 2.04 3hoaA1 GLU 360 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 3hoaA1 GLU 360 HG2 0.07 0.06 -0.18 -0.04 2.34 2.25 3hoaA1 GLU 360 HG3 0.03 -0.14 -0.20 -0.04 2.34 2.00 3hoaA1 ALA 361 H -0.02 0.34 -0.11 -0.55 8.40 8.05 3hoaA1 ALA 361 HA 0.07 -0.00 0.39 -0.75 4.34 4.04 3hoaA1 ALA 361 HB3 0.00 -0.01 0.01 -0.04 1.41 1.36 3hoaA1 ASP 362 H 0.07 0.04 0.15 -0.55 8.40 8.11 3hoaA1 ASP 362 HA 0.04 0.25 0.47 -0.75 4.63 4.64 3hoaA1 ASP 362 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 3hoaA1 ASP 362 HB3 0.03 0.28 0.19 -0.04 2.70 3.15 3hoaA1 GLU 363 H 0.06 0.28 0.10 -0.55 8.60 8.50 3hoaA1 GLU 363 HA 0.13 0.07 0.28 -0.75 4.29 4.01 3hoaA1 GLU 363 HB2 0.14 0.02 0.09 -0.04 2.09 2.31 3hoaA1 GLU 363 HB3 0.17 0.01 -0.11 -0.04 1.99 2.02 3hoaA1 GLU 363 HG2 0.15 -0.02 0.02 -0.04 2.34 2.44 3hoaA1 GLU 363 HG3 0.12 0.09 0.05 -0.04 2.34 2.55 3hoaA1 VAL 364 H -0.12 0.10 -0.23 -0.55 8.24 7.45 3hoaA1 VAL 364 HA -0.03 0.13 0.54 -0.75 4.13 4.02 3hoaA1 VAL 364 HB -0.24 -0.04 0.01 -0.04 2.12 1.81 3hoaA1 VAL 364 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.65 3hoaA1 VAL 364 HG23 -0.67 0.02 -0.04 -0.04 0.95 0.21 3hoaA1 THR 365 H 0.01 0.06 -0.15 -0.55 8.28 7.65 3hoaA1 THR 365 HA -0.02 0.19 0.58 -0.75 4.39 4.39 3hoaA1 THR 365 HB -0.01 0.02 0.02 -0.04 4.32 4.30 3hoaA1 THR 365 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 3hoaA1 TYR 366 H 0.22 0.65 -0.22 -0.55 8.29 8.38 3hoaA1 TYR 366 HA 0.15 0.01 0.24 -0.75 4.56 4.21 3hoaA1 TYR 366 HB2 0.05 0.29 -0.18 -0.04 3.06 3.17 3hoaA1 TYR 366 HB3 0.08 0.00 -0.05 -0.04 2.98 2.97 3hoaA1 TYR 366 HD2 -0.01 0.09 -0.17 -0.04 7.15 7.01 3hoaA1 TYR 366 HE2 -0.03 -0.03 -0.21 -0.04 6.85 6.54 3hoaA1 ASN 367 H 0.21 0.30 -0.30 -0.55 8.53 8.20 3hoaA1 ASN 367 HA -0.01 -0.03 0.34 -0.75 4.76 4.30 3hoaA1 ASN 367 HB2 0.08 0.15 -0.02 -0.04 2.88 3.05 3hoaA1 ASN 367 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.70 3hoaA1 ASN 367 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 3hoaA1 ASN 367 HD22 0.24 0.14 -0.01 -0.04 7.74 8.07 3hoaA1 LEU 368 H -0.07 0.57 -0.37 -0.55 8.37 7.95 3hoaA1 LEU 368 HA -0.20 0.01 0.46 -0.75 4.35 3.87 3hoaA1 LEU 368 HB2 -0.28 0.18 0.07 -0.04 1.64 1.57 3hoaA1 LEU 368 HB3 -0.28 -0.02 -0.06 -0.04 1.64 1.24 3hoaA1 LEU 368 HG -0.07 -0.04 0.02 -0.04 1.64 1.51 3hoaA1 LEU 368 HD13 -0.09 0.05 0.01 -0.04 0.93 0.85 3hoaA1 LEU 368 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 3hoaA1 HIS 369 H -0.21 0.50 -0.19 -0.55 8.41 7.96 3hoaA1 HIS 369 HA -0.55 0.06 0.38 -0.75 4.63 3.77 3hoaA1 HIS 369 HB2 -0.52 0.34 0.19 -0.04 3.26 3.23 3hoaA1 HIS 369 HB3 -0.39 -0.13 -0.01 -0.04 3.20 2.63 3hoaA1 HIS 369 HD2 -0.17 0.04 -0.21 -0.04 6.97 6.59 3hoaA1 HIS 369 HE1 0.23 0.10 -0.42 -0.04 7.75 7.61 3hoaA1 ILE 370 H -0.23 0.29 -0.24 -0.55 8.25 7.52 3hoaA1 ILE 370 HA -0.25 -0.02 0.34 -0.75 4.18 3.49 3hoaA1 ILE 370 HB 0.11 0.18 0.06 -0.04 1.89 2.20 3hoaA1 ILE 370 HG12 -0.34 0.14 -0.06 -0.04 1.49 1.18 3hoaA1 ILE 370 HG13 0.16 -0.05 -0.10 -0.04 1.21 1.19 3hoaA1 ILE 370 HG23 0.26 -0.06 -0.23 -0.04 0.93 0.86 3hoaA1 ILE 370 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 3hoaA1 LEU 371 H -0.12 0.52 -0.28 -0.55 8.37 7.93 3hoaA1 LEU 371 HA -0.29 -0.06 0.34 -0.75 4.35 3.58 3hoaA1 LEU 371 HB2 -0.08 0.11 0.15 -0.04 1.64 1.78 3hoaA1 LEU 371 HB3 -0.50 0.15 0.09 -0.04 1.64 1.33 3hoaA1 LEU 371 HG 0.04 -0.07 0.00 -0.04 1.64 1.57 3hoaA1 LEU 371 HD13 -0.37 0.02 -0.02 -0.04 0.93 0.52 3hoaA1 LEU 371 HD23 -0.33 -0.03 -0.08 -0.04 0.89 0.41 3hoaA1 VAL 372 H -0.40 0.57 -0.21 -0.55 8.24 7.65 3hoaA1 VAL 372 HA -0.21 0.01 0.36 -0.75 4.13 3.54 3hoaA1 VAL 372 HB -0.57 0.18 0.15 -0.04 2.12 1.83 3hoaA1 VAL 372 HG13 -0.48 -0.02 -0.13 -0.04 0.97 0.30 3hoaA1 VAL 372 HG23 -0.55 0.07 -0.05 -0.04 0.95 0.37 3hoaA1 ARG 373 H -0.34 0.46 -0.16 -0.55 8.46 7.87 3hoaA1 ARG 373 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3hoaA1 ARG 373 HB2 -0.31 0.09 0.11 -0.04 1.90 1.75 3hoaA1 ARG 373 HB3 -0.06 -0.11 0.02 -0.04 1.80 1.61 3hoaA1 ARG 373 HG2 -0.71 -0.04 0.02 -0.04 1.67 0.91 3hoaA1 ARG 373 HG3 -0.61 0.15 0.07 -0.04 1.67 1.24 3hoaA1 ARG 373 HD2 -1.14 -0.02 -0.07 -0.04 3.22 1.96 3hoaA1 ARG 373 HD3 -3.65 -0.09 -0.02 -0.04 3.22 -0.58 3hoaA1 LEU 374 H -0.11 0.64 -0.20 -0.55 8.37 8.16 3hoaA1 LEU 374 HA 0.11 -0.08 0.39 -0.75 4.35 4.01 3hoaA1 LEU 374 HB2 -0.20 -0.04 0.04 -0.04 1.64 1.39 3hoaA1 LEU 374 HB3 -0.36 0.20 0.15 -0.04 1.64 1.60 3hoaA1 LEU 374 HG -0.24 0.03 -0.29 -0.04 1.64 1.10 3hoaA1 LEU 374 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.81 3hoaA1 LEU 374 HD23 -0.73 -0.01 -0.09 -0.04 0.89 0.03 3hoaA1 GLU 375 H -0.13 0.70 -0.03 -0.55 8.60 8.60 3hoaA1 GLU 375 HA -0.08 -0.03 0.35 -0.75 4.29 3.77 3hoaA1 GLU 375 HB2 -0.03 0.13 0.12 -0.04 2.09 2.26 3hoaA1 GLU 375 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 3hoaA1 GLU 375 HG2 -0.08 -0.09 0.02 -0.04 2.34 2.15 3hoaA1 GLU 375 HG3 -0.15 0.30 0.07 -0.04 2.34 2.52 3hoaA1 LEU 376 H 0.05 0.60 -0.25 -0.55 8.37 8.22 3hoaA1 LEU 376 HA 0.07 0.01 0.39 -0.75 4.35 4.06 3hoaA1 LEU 376 HB2 0.38 0.12 0.15 -0.04 1.64 2.25 3hoaA1 LEU 376 HB3 0.29 -0.08 -0.04 -0.04 1.64 1.77 3hoaA1 LEU 376 HG 0.07 0.27 0.00 -0.04 1.64 1.94 3hoaA1 LEU 376 HD13 0.42 -0.03 -0.09 -0.04 0.93 1.18 3hoaA1 LEU 376 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.81 3hoaA1 GLU 377 H 0.23 0.72 -0.01 -0.55 8.60 9.00 3hoaA1 GLU 377 HA 0.20 0.01 0.42 -0.75 4.29 4.17 3hoaA1 GLU 377 HB2 0.30 0.11 0.20 -0.04 2.09 2.66 3hoaA1 GLU 377 HB3 0.55 -0.08 0.02 -0.04 1.99 2.44 3hoaA1 GLU 377 HG2 0.73 0.00 0.05 -0.04 2.34 3.08 3hoaA1 GLU 377 HG3 0.85 0.14 0.07 -0.04 2.34 3.36 3hoaA1 LEU 378 H -0.12 0.74 -0.15 -0.55 8.37 8.29 3hoaA1 LEU 378 HA -0.33 -0.05 0.43 -0.75 4.35 3.64 3hoaA1 LEU 378 HB2 -0.13 0.17 0.13 -0.04 1.64 1.77 3hoaA1 LEU 378 HB3 -0.13 -0.03 -0.03 -0.04 1.64 1.41 3hoaA1 LEU 378 HG -0.45 0.07 -0.00 -0.04 1.64 1.22 3hoaA1 LEU 378 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 3hoaA1 LEU 378 HD23 -0.39 -0.03 -0.02 -0.04 0.89 0.41 3hoaA1 ALA 379 H -0.03 0.61 -0.14 -0.55 8.40 8.29 3hoaA1 ALA 379 HA -0.02 0.01 0.36 -0.75 4.34 3.93 3hoaA1 ALA 379 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 3hoaA1 LEU 380 H -0.04 0.61 -0.16 -0.55 8.37 8.23 3hoaA1 LEU 380 HA -0.17 0.21 0.48 -0.75 4.35 4.11 3hoaA1 LEU 380 HB2 -0.16 0.08 0.19 -0.04 1.64 1.71 3hoaA1 LEU 380 HB3 -0.53 -0.02 -0.03 -0.04 1.64 1.02 3hoaA1 LEU 380 HG -0.20 0.05 -0.08 -0.04 1.64 1.36 3hoaA1 LEU 380 HD13 -0.50 -0.03 -0.10 -0.04 0.93 0.26 3hoaA1 LEU 380 HD23 -0.59 0.04 -0.18 -0.04 0.89 0.13 3hoaA1 PHE 381 H 0.15 0.57 -0.01 -0.55 8.34 8.50 3hoaA1 PHE 381 HA 0.04 0.12 0.52 -0.75 4.62 4.55 3hoaA1 PHE 381 HB2 0.05 0.05 0.13 -0.04 3.15 3.34 3hoaA1 PHE 381 HB3 0.02 -0.10 0.05 -0.04 3.06 2.99 3hoaA1 PHE 381 HD2 0.05 0.17 0.06 -0.04 7.28 7.52 3hoaA1 PHE 381 HE2 -0.05 -0.04 -0.07 -0.04 7.38 7.18 3hoaA1 PHE 381 HZ -0.42 0.02 -0.09 -0.04 7.32 6.80 3hoaA1 ARG 382 H 0.05 0.48 -0.31 -0.55 8.46 8.13 3hoaA1 ARG 382 HA 0.03 0.03 0.61 -0.75 4.34 4.25 3hoaA1 ARG 382 HB2 -0.00 0.06 0.12 -0.04 1.90 2.03 3hoaA1 ARG 382 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 3hoaA1 ARG 382 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 3hoaA1 ARG 382 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 3hoaA1 ARG 382 HD2 -0.02 -0.00 -0.17 -0.04 3.22 2.98 3hoaA1 ARG 382 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 3hoaA1 GLY 383 H -0.00 0.31 -0.56 -0.55 8.43 7.63 3hoaA1 GLY 383 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 3hoaA1 GLY 383 HA3 -0.01 0.05 0.45 -0.51 4.01 4.00 3hoaA1 GLU 384 H -0.02 0.52 -0.00 -0.55 8.60 8.55 3hoaA1 GLU 384 HA -0.01 0.17 0.76 -0.75 4.29 4.45 3hoaA1 GLU 384 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 3hoaA1 GLU 384 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 3hoaA1 GLU 384 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.23 3hoaA1 GLU 384 HG3 -0.00 0.11 -0.33 -0.04 2.34 2.07 3hoaA1 LEU 385 H -0.05 0.34 -0.08 -0.55 8.37 8.03 3hoaA1 LEU 385 HA -0.03 0.11 0.72 -0.75 4.35 4.40 3hoaA1 LEU 385 HB2 -0.02 0.02 -0.36 -0.04 1.64 1.23 3hoaA1 LEU 385 HB3 -0.06 -0.04 -0.34 -0.04 1.64 1.16 3hoaA1 LEU 385 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 3hoaA1 LEU 385 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 3hoaA1 LEU 385 HD23 -0.04 -0.02 -0.44 -0.04 0.89 0.35 3hoaA1 SER 386 H -0.03 0.14 0.08 -0.55 8.46 8.10 3hoaA1 SER 386 HA -0.11 0.32 0.82 -0.75 4.49 4.76 3hoaA1 SER 386 HB2 -0.03 0.13 -0.00 -0.04 3.95 4.00 3hoaA1 SER 386 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 3hoaA1 PRO 387 HA -0.10 0.07 0.34 -0.51 4.44 4.24 3hoaA1 PRO 387 HB2 -0.11 0.04 -0.03 -0.04 2.28 2.14 3hoaA1 PRO 387 HB3 -0.39 0.07 0.07 -0.04 2.02 1.73 3hoaA1 PRO 387 HG2 -0.11 -0.01 0.06 -0.04 2.03 1.94 3hoaA1 PRO 387 HG3 -0.22 0.11 0.07 -0.04 2.03 1.94 3hoaA1 PRO 387 HD2 -0.15 0.12 0.25 -0.04 3.68 3.86 3hoaA1 PRO 387 HD3 -0.49 0.23 0.17 -0.04 3.65 3.51 3hoaA1 GLU 388 H 0.01 0.09 -0.47 -0.55 8.60 7.68 3hoaA1 GLU 388 HA 0.26 0.11 0.47 -0.75 4.29 4.37 3hoaA1 GLU 388 HB2 0.10 0.03 0.05 -0.04 2.09 2.22 3hoaA1 GLU 388 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3hoaA1 GLU 388 HG2 0.01 -0.10 -0.04 -0.04 2.34 2.17 3hoaA1 GLU 388 HG3 0.04 0.04 -0.16 -0.04 2.34 2.22 3hoaA1 ASP 389 H 0.05 0.57 -0.19 -0.55 8.40 8.28 3hoaA1 ASP 389 HA 0.06 0.15 0.79 -0.75 4.63 4.88 3hoaA1 ASP 389 HB2 0.02 0.03 0.13 -0.04 2.71 2.84 3hoaA1 ASP 389 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 3hoaA1 LEU 390 H 0.14 0.37 -0.47 -0.55 8.37 7.86 3hoaA1 LEU 390 HA 0.14 0.05 0.42 -0.75 4.35 4.20 3hoaA1 LEU 390 HB2 0.24 0.18 0.11 -0.04 1.64 2.13 3hoaA1 LEU 390 HB3 0.30 -0.06 -0.04 -0.04 1.64 1.80 3hoaA1 LEU 390 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 3hoaA1 LEU 390 HD13 0.13 0.03 0.01 -0.04 0.93 1.06 3hoaA1 LEU 390 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.84 3hoaA1 PRO 391 HA -0.20 0.02 0.41 -0.51 4.44 4.17 3hoaA1 PRO 391 HB2 -0.12 0.05 0.02 -0.04 2.28 2.19 3hoaA1 PRO 391 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 3hoaA1 PRO 391 HG2 -0.72 0.10 0.05 -0.04 2.03 1.42 3hoaA1 PRO 391 HG3 -1.49 -0.00 0.04 -0.04 2.03 0.54 3hoaA1 PRO 391 HD2 -0.04 0.23 -0.07 -0.04 3.68 3.75 3hoaA1 PRO 391 HD3 -0.12 0.16 0.07 -0.04 3.65 3.71 3hoaA1 GLU 392 H 0.00 0.18 -0.31 -0.55 8.60 7.93 3hoaA1 GLU 392 HA 0.01 0.09 0.41 -0.75 4.29 4.04 3hoaA1 GLU 392 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 3hoaA1 GLU 392 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 3hoaA1 GLU 392 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3hoaA1 GLU 392 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3hoaA1 ALA 393 H 0.08 0.44 -0.09 -0.55 8.40 8.28 3hoaA1 ALA 393 HA 0.06 0.02 0.40 -0.75 4.34 4.07 3hoaA1 ALA 393 HB3 0.09 0.02 0.08 -0.04 1.41 1.55 3hoaA1 TRP 394 H 0.29 0.66 -0.25 -0.55 7.97 8.13 3hoaA1 TRP 394 HA 0.12 -0.01 0.38 -0.75 4.62 4.36 3hoaA1 TRP 394 HB2 0.06 0.04 0.07 -0.04 3.23 3.36 3hoaA1 TRP 394 HB3 -0.05 0.11 0.17 -0.04 3.23 3.42 3hoaA1 TRP 394 HD1 -0.26 0.06 -0.30 -0.04 7.22 6.68 3hoaA1 TRP 394 HE1 -0.91 0.12 -0.01 -0.04 10.20 9.36 3hoaA1 TRP 394 HE3 0.26 0.01 -0.04 -0.04 7.59 7.77 3hoaA1 TRP 394 HZ2 -0.16 0.08 -0.06 -0.04 7.44 7.25 3hoaA1 TRP 394 HZ3 -0.49 -0.03 -0.01 -0.04 7.13 6.56 3hoaA1 TRP 394 HH2 -0.30 -0.07 -0.02 -0.04 7.19 6.75 3hoaA1 ALA 395 H 0.22 0.50 -0.11 -0.55 8.40 8.46 3hoaA1 ALA 395 HA 0.17 0.01 0.45 -0.75 4.34 4.21 3hoaA1 ALA 395 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3hoaA1 GLU 396 H 0.06 0.58 -0.03 -0.55 8.60 8.66 3hoaA1 GLU 396 HA -0.00 0.01 0.36 -0.75 4.29 3.91 3hoaA1 GLU 396 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3hoaA1 GLU 396 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 3hoaA1 GLU 396 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 3hoaA1 GLU 396 HG3 0.02 0.26 0.08 -0.04 2.34 2.66 3hoaA1 LYS 397 H 0.02 0.67 -0.15 -0.55 8.42 8.41 3hoaA1 LYS 397 HA -0.10 -0.02 0.38 -0.75 4.32 3.83 3hoaA1 LYS 397 HB2 -0.06 0.12 0.18 -0.04 1.87 2.07 3hoaA1 LYS 397 HB3 -0.03 -0.11 0.03 -0.04 1.79 1.64 3hoaA1 LYS 397 HG2 0.02 0.25 0.12 -0.04 1.46 1.81 3hoaA1 LYS 397 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.30 3hoaA1 LYS 397 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 3hoaA1 LYS 397 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 3hoaA1 LYS 397 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3hoaA1 LYS 397 HE3 0.02 -0.04 -0.13 -0.04 2.99 2.80 3hoaA1 TYR 398 H 0.11 0.60 -0.13 -0.55 8.29 8.32 3hoaA1 TYR 398 HA -0.17 -0.05 0.47 -0.75 4.56 4.05 3hoaA1 TYR 398 HB2 -0.07 0.13 0.28 -0.04 3.06 3.35 3hoaA1 TYR 398 HB3 -0.06 0.24 0.14 -0.04 2.98 3.26 3hoaA1 TYR 398 HD2 -0.47 0.14 0.06 -0.04 7.15 6.84 3hoaA1 TYR 398 HE2 -0.68 -0.00 0.04 -0.04 6.85 6.17 3hoaA1 ARG 399 H 0.05 0.61 -0.08 -0.55 8.46 8.48 3hoaA1 ARG 399 HA 0.00 -0.06 0.10 -0.75 4.34 3.62 3hoaA1 ARG 399 HB2 -0.03 0.07 0.07 -0.04 1.90 1.97 3hoaA1 ARG 399 HB3 -0.02 -0.02 -0.09 -0.04 1.80 1.63 3hoaA1 ARG 399 HG2 0.02 -0.09 -0.17 -0.04 1.67 1.38 3hoaA1 ARG 399 HG3 0.02 0.26 -0.06 -0.04 1.67 1.85 3hoaA1 ARG 399 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.03 3hoaA1 ARG 399 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.09 3hoaA1 ASP 400 H -0.11 0.51 -0.18 -0.55 8.40 8.07 3hoaA1 ASP 400 HA -0.12 0.05 0.41 -0.75 4.63 4.21 3hoaA1 ASP 400 HB2 -0.35 0.07 0.12 -0.04 2.71 2.51 3hoaA1 ASP 400 HB3 -0.31 -0.05 -0.02 -0.04 2.70 2.29 3hoaA1 HIS 401 H -0.22 0.52 -0.03 -0.55 8.41 8.14 3hoaA1 HIS 401 HA -0.12 0.09 0.64 -0.75 4.63 4.49 3hoaA1 HIS 401 HB2 -0.32 0.06 0.14 -0.04 3.26 3.11 3hoaA1 HIS 401 HB3 -0.23 -0.09 0.03 -0.04 3.20 2.87 3hoaA1 HIS 401 HD2 -0.21 -0.01 -0.00 -0.04 6.97 6.70 3hoaA1 HIS 401 HE1 -0.06 -0.03 -0.05 -0.04 7.75 7.56 3hoaA1 LEU 402 H -0.14 0.66 0.12 -0.55 8.37 8.46 3hoaA1 LEU 402 HA -0.12 0.16 0.95 -0.75 4.35 4.59 3hoaA1 LEU 402 HB2 -0.22 0.18 0.15 -0.04 1.64 1.71 3hoaA1 LEU 402 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.44 3hoaA1 LEU 402 HG -0.44 -0.08 -0.22 -0.04 1.64 0.86 3hoaA1 LEU 402 HD13 -1.10 0.02 -0.04 -0.04 0.93 -0.24 3hoaA1 LEU 402 HD23 -0.24 -0.00 0.04 -0.04 0.89 0.65 3hoaA1 GLY 403 H -0.06 0.39 0.01 -0.55 8.43 8.22 3hoaA1 GLY 403 HA2 -0.04 0.14 0.38 -0.51 4.01 3.97 3hoaA1 GLY 403 HA3 -0.04 0.08 0.58 -0.51 4.01 4.12 3hoaA1 VAL 404 H 0.01 0.22 -0.38 -0.55 8.24 7.55 3hoaA1 VAL 404 HA 0.02 0.13 0.66 -0.75 4.13 4.18 3hoaA1 VAL 404 HB 0.04 -0.04 -0.17 -0.04 2.12 1.91 3hoaA1 VAL 404 HG13 0.00 0.03 -0.25 -0.04 0.97 0.72 3hoaA1 VAL 404 HG23 0.07 0.00 -0.41 -0.04 0.95 0.57 3hoaA1 ALA 405 H 0.03 0.21 0.06 -0.55 8.40 8.16 3hoaA1 ALA 405 HA 0.11 0.21 0.88 -0.75 4.34 4.78 3hoaA1 ALA 405 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 3hoaA1 PRO 406 HA -0.05 0.03 0.42 -0.51 4.44 4.33 3hoaA1 PRO 406 HB2 -0.16 0.08 -0.05 -0.04 2.28 2.10 3hoaA1 PRO 406 HB3 -0.13 0.03 -0.24 -0.04 2.02 1.64 3hoaA1 PRO 406 HG2 0.04 -0.08 0.08 -0.04 2.03 2.02 3hoaA1 PRO 406 HG3 -0.12 0.20 0.12 -0.04 2.03 2.19 3hoaA1 PRO 406 HD2 0.07 0.05 0.16 -0.04 3.68 3.92 3hoaA1 PRO 406 HD3 -0.06 0.18 0.24 -0.04 3.65 3.97 3hoaA1 LYS 407 H -0.09 0.03 0.16 -0.55 8.42 7.96 3hoaA1 LYS 407 HA -0.10 0.24 0.84 -0.75 4.32 4.55 3hoaA1 LYS 407 HB2 -0.07 0.00 0.11 -0.04 1.87 1.87 3hoaA1 LYS 407 HB3 -0.06 0.08 0.02 -0.04 1.79 1.80 3hoaA1 LYS 407 HG2 -0.08 -0.07 -0.10 -0.04 1.46 1.17 3hoaA1 LYS 407 HG3 -0.05 0.02 -0.03 -0.04 1.46 1.35 3hoaA1 LYS 407 HD2 -0.04 0.09 0.01 -0.04 1.69 1.70 3hoaA1 LYS 407 HD3 -0.05 -0.09 0.08 -0.04 1.68 1.58 3hoaA1 LYS 407 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.82 3hoaA1 LYS 407 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.92 3hoaA1 ASP 408 H -0.16 -0.02 0.01 -0.55 8.40 7.68 3hoaA1 ASP 408 HA -0.34 0.27 0.75 -0.75 4.63 4.55 3hoaA1 ASP 408 HB2 -0.09 -0.12 0.20 -0.04 2.71 2.66 3hoaA1 ASP 408 HB3 -0.10 0.15 -0.08 -0.04 2.70 2.63 3hoaA1 TYR 409 H -0.08 0.18 0.16 -0.55 8.29 8.01 3hoaA1 TYR 409 HA -0.26 0.10 0.74 -0.75 4.56 4.39 3hoaA1 TYR 409 HB2 0.03 0.09 0.01 -0.04 3.06 3.16 3hoaA1 TYR 409 HB3 0.03 0.02 -0.04 -0.04 2.98 2.94 3hoaA1 TYR 409 HD2 -0.29 0.04 0.05 -0.04 7.15 6.91 3hoaA1 TYR 409 HE2 -0.31 0.02 0.03 -0.04 6.85 6.55 3hoaA1 LYS 410 H 0.04 0.04 0.05 -0.55 8.42 7.99 3hoaA1 LYS 410 HA -0.01 0.21 0.27 -0.75 4.32 4.04 3hoaA1 LYS 410 HB2 -0.02 0.10 0.02 -0.04 1.87 1.93 3hoaA1 LYS 410 HB3 -0.04 -0.17 0.01 -0.04 1.79 1.55 3hoaA1 LYS 410 HG2 -0.04 -0.06 -0.31 -0.04 1.46 1.00 3hoaA1 LYS 410 HG3 -0.08 0.21 -0.19 -0.04 1.46 1.36 3hoaA1 LYS 410 HD2 -0.05 0.15 -0.07 -0.04 1.69 1.67 3hoaA1 LYS 410 HD3 -0.04 -0.12 -0.08 -0.04 1.68 1.41 3hoaA1 LYS 410 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.80 3hoaA1 LYS 410 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3hoaA1 ASP 411 H -0.07 -0.01 -0.38 -0.55 8.40 7.39 3hoaA1 ASP 411 HA -0.03 0.24 0.66 -0.75 4.63 4.75 3hoaA1 ASP 411 HB2 -0.05 -0.11 -0.02 -0.04 2.71 2.49 3hoaA1 ASP 411 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 3hoaA1 GLY 412 H -0.19 0.42 -0.83 -0.55 8.43 7.28 3hoaA1 GLY 412 HA2 -0.30 0.26 0.85 -0.51 4.01 4.30 3hoaA1 GLY 412 HA3 -0.52 0.04 0.39 -0.51 4.01 3.41 3hoaA1 VAL 413 H -1.00 0.14 0.16 -0.55 8.24 6.99 3hoaA1 VAL 413 HA -2.59 0.08 0.36 -0.75 4.13 1.22 3hoaA1 VAL 413 HB -0.11 0.02 0.04 -0.04 2.12 2.02 3hoaA1 VAL 413 HG13 -0.42 -0.01 -0.10 -0.04 0.97 0.40 3hoaA1 VAL 413 HG23 -0.60 0.01 -0.02 -0.04 0.95 0.29 3hoaA1 MET 414 H -0.21 0.34 -0.46 -0.55 8.47 7.59 3hoaA1 MET 414 HA 0.23 0.19 0.83 -0.75 4.52 5.01 3hoaA1 MET 414 HB2 0.11 0.10 -0.25 -0.04 2.15 2.07 3hoaA1 MET 414 HB3 0.21 0.03 0.03 -0.04 2.03 2.26 3hoaA1 MET 414 HG2 0.55 0.03 -0.16 -0.04 2.63 3.02 3hoaA1 MET 414 HG3 0.46 -0.15 -0.22 -0.04 2.56 2.61 3hoaA1 MET 414 HE3 -0.09 0.05 -0.20 -0.04 2.10 1.82 3hoaA1 GLN 415 H -0.13 0.34 -0.27 -0.55 8.47 7.86 3hoaA1 GLN 415 HA 0.15 0.21 0.51 -0.75 4.36 4.47 3hoaA1 GLN 415 HB2 0.07 -0.12 0.03 -0.04 2.15 2.09 3hoaA1 GLN 415 HB3 0.02 0.03 0.02 -0.04 2.02 2.04 3hoaA1 GLN 415 HG2 -0.03 0.34 0.07 -0.04 2.40 2.74 3hoaA1 GLN 415 HG3 0.08 -0.13 -0.08 -0.04 2.39 2.22 3hoaA1 GLN 415 HE21 0.28 0.36 0.12 -0.04 6.97 7.70 3hoaA1 GLN 415 HE22 0.23 0.20 -0.07 -0.04 7.69 8.01 3hoaA1 ASP 416 H -0.01 0.14 -0.15 -0.55 8.40 7.83 3hoaA1 ASP 416 HA 0.04 0.25 0.97 -0.75 4.63 5.13 3hoaA1 ASP 416 HB2 -0.06 0.01 0.05 -0.04 2.71 2.67 3hoaA1 ASP 416 HB3 0.09 -0.14 0.03 -0.04 2.70 2.64 3hoaA1 VAL 417 H -0.35 0.22 0.12 -0.55 8.24 7.69 3hoaA1 VAL 417 HA -1.88 0.17 0.44 -0.75 4.13 2.11 3hoaA1 VAL 417 HB -1.41 0.10 0.06 -0.04 2.12 0.83 3hoaA1 VAL 417 HG13 -0.40 0.01 -0.04 -0.04 0.97 0.50 3hoaA1 VAL 417 HG23 -0.56 -0.00 0.00 -0.04 0.95 0.35 3hoaA1 HIS 418 H 0.07 0.05 -0.23 -0.55 8.41 7.75 3hoaA1 HIS 418 HA -0.40 0.09 0.25 -0.75 4.63 3.82 3hoaA1 HIS 418 HB2 -0.49 -0.04 0.02 -0.04 3.26 2.71 3hoaA1 HIS 418 HB3 -0.72 0.16 -0.02 -0.04 3.20 2.58 3hoaA1 HIS 418 HD2 -1.03 -0.02 -0.06 -0.04 6.97 5.82 3hoaA1 HIS 418 HE1 -0.02 0.07 -0.00 -0.04 7.75 7.75 3hoaA1 TRP 419 H -0.08 0.18 -0.20 -0.55 7.97 7.32 3hoaA1 TRP 419 HA -0.65 0.05 0.29 -0.75 4.62 3.56 3hoaA1 TRP 419 HB2 0.12 0.08 0.02 -0.04 3.23 3.40 3hoaA1 TRP 419 HB3 0.16 0.03 -0.03 -0.04 3.23 3.34 3hoaA1 TRP 419 HD1 -0.90 0.09 -0.29 -0.04 7.22 6.08 3hoaA1 TRP 419 HE1 0.32 -0.09 -0.00 -0.04 10.20 10.38 3hoaA1 TRP 419 HE3 0.34 0.06 -0.01 -0.04 7.59 7.95 3hoaA1 TRP 419 HZ2 0.33 0.02 0.03 -0.04 7.44 7.78 3hoaA1 TRP 419 HZ3 0.42 -0.01 -0.01 -0.04 7.13 7.48 3hoaA1 TRP 419 HH2 0.44 -0.00 -0.03 -0.04 7.19 7.55 3hoaA1 ALA 420 H -0.00 0.29 -0.25 -0.55 8.40 7.89 3hoaA1 ALA 420 HA 0.30 0.05 0.44 -0.75 4.34 4.38 3hoaA1 ALA 420 HB3 0.07 0.01 -0.10 -0.04 1.41 1.35 3hoaA1 GLY 421 H -0.12 0.43 -0.15 -0.55 8.43 8.04 3hoaA1 GLY 421 HA2 -0.00 0.07 0.40 -0.51 4.01 3.97 3hoaA1 GLY 421 HA3 -0.12 -0.03 0.24 -0.51 4.01 3.59 3hoaA1 GLY 422 H 0.12 0.19 -0.99 -0.55 8.43 7.20 3hoaA1 GLY 422 HA2 0.45 0.02 0.17 -0.51 4.01 4.15 3hoaA1 GLY 422 HA3 0.22 0.10 0.38 -0.51 4.01 4.20 3hoaA1 LEU 423 H -0.09 0.62 -0.25 -0.55 8.37 8.11 3hoaA1 LEU 423 HA 0.13 0.21 0.52 -0.75 4.35 4.46 3hoaA1 LEU 423 HB2 -0.40 -0.19 0.09 -0.04 1.64 1.09 3hoaA1 LEU 423 HB3 -0.61 -0.06 -0.02 -0.04 1.64 0.91 3hoaA1 LEU 423 HG -0.29 0.05 -0.14 -0.04 1.64 1.22 3hoaA1 LEU 423 HD13 -0.99 -0.04 -0.05 -0.04 0.93 -0.19 3hoaA1 LEU 423 HD23 -0.09 0.04 -0.18 -0.04 0.89 0.62 3hoaA1 PHE 424 H 0.47 0.56 0.02 -0.55 8.34 8.84 3hoaA1 PHE 424 HA 0.49 -0.00 0.74 -0.75 4.62 5.09 3hoaA1 PHE 424 HB2 0.29 0.14 0.02 -0.04 3.15 3.56 3hoaA1 PHE 424 HB3 0.45 -0.04 -0.04 -0.04 3.06 3.39 3hoaA1 PHE 424 HD2 0.28 0.06 -0.11 -0.04 7.28 7.46 3hoaA1 PHE 424 HE2 -0.49 0.05 -0.07 -0.04 7.38 6.84 3hoaA1 PHE 424 HZ -0.08 0.02 -0.03 -0.04 7.32 7.18 3hoaA1 GLY 425 H 0.57 0.10 0.09 -0.55 8.43 8.65 3hoaA1 GLY 425 HA2 0.19 -0.04 0.23 -0.51 4.01 3.88 3hoaA1 GLY 425 HA3 -0.09 0.17 0.38 -0.51 4.01 3.96 3hoaA1 TYR 426 H 0.27 -0.03 -0.33 -0.55 8.29 7.64 3hoaA1 TYR 426 HA -0.38 0.23 0.64 -0.75 4.56 4.30 3hoaA1 TYR 426 HB2 -0.60 0.09 -0.35 -0.04 3.06 2.16 3hoaA1 TYR 426 HB3 -0.33 0.02 -0.11 -0.04 2.98 2.51 3hoaA1 TYR 426 HD2 -0.80 0.01 -0.31 -0.04 7.15 6.01 3hoaA1 TYR 426 HE2 -0.24 0.04 -0.09 -0.04 6.85 6.51 3hoaA1 PHE 427 H 0.22 0.07 0.02 -0.55 8.34 8.09 3hoaA1 PHE 427 HA 0.53 0.08 0.30 -0.75 4.62 4.78 3hoaA1 PHE 427 HB2 0.22 -0.02 0.04 -0.04 3.15 3.35 3hoaA1 PHE 427 HB3 0.15 0.02 -0.06 -0.04 3.06 3.14 3hoaA1 PHE 427 HD2 0.15 -0.01 0.01 -0.04 7.28 7.39 3hoaA1 PHE 427 HE2 -0.91 0.02 -0.02 -0.04 7.38 6.42 3hoaA1 PHE 427 HZ -0.69 -0.06 -0.02 -0.04 7.32 6.51 3hoaA1 PRO 428 HA 0.36 0.05 0.36 -0.51 4.44 4.69 3hoaA1 PRO 428 HB2 0.20 0.12 -0.16 -0.04 2.28 2.39 3hoaA1 PRO 428 HB3 0.26 0.02 -0.04 -0.04 2.02 2.22 3hoaA1 PRO 428 HG2 0.32 0.06 -0.11 -0.04 2.03 2.26 3hoaA1 PRO 428 HG3 0.18 0.04 -0.06 -0.04 2.03 2.15 3hoaA1 PRO 428 HD2 0.27 0.12 -0.65 -0.04 3.68 3.39 3hoaA1 PRO 428 HD3 0.44 0.02 -0.09 -0.04 3.65 3.97 3hoaA1 THR 429 H 0.02 0.57 -0.42 -0.55 8.28 7.89 3hoaA1 THR 429 HA -0.02 -0.02 0.33 -0.75 4.39 3.93 3hoaA1 THR 429 HB -0.14 -0.16 -0.14 -0.04 4.32 3.84 3hoaA1 THR 429 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 3hoaA1 TYR 430 H 0.18 0.51 -0.33 -0.55 8.29 8.11 3hoaA1 TYR 430 HA 0.15 0.09 0.39 -0.75 4.56 4.43 3hoaA1 TYR 430 HB2 0.27 0.11 0.08 -0.04 3.06 3.48 3hoaA1 TYR 430 HB3 0.43 -0.00 -0.07 -0.04 2.98 3.30 3hoaA1 TYR 430 HD2 0.36 0.04 0.04 -0.04 7.15 7.55 3hoaA1 TYR 430 HE2 0.33 -0.01 -0.08 -0.04 6.85 7.05 3hoaA1 THR 431 H 0.23 0.29 -0.21 -0.55 8.28 8.04 3hoaA1 THR 431 HA -0.02 0.08 0.45 -0.75 4.39 4.14 3hoaA1 THR 431 HB 0.10 0.13 0.08 -0.04 4.32 4.59 3hoaA1 THR 431 HG23 -0.59 -0.00 -0.14 -0.04 1.22 0.44 3hoaA1 LEU 432 H -0.07 0.41 -0.11 -0.55 8.37 8.05 3hoaA1 LEU 432 HA -0.50 0.03 0.35 -0.75 4.35 3.47 3hoaA1 LEU 432 HB2 -0.24 0.08 0.10 -0.04 1.64 1.54 3hoaA1 LEU 432 HB3 -0.91 -0.02 -0.04 -0.04 1.64 0.64 3hoaA1 LEU 432 HG -0.02 0.13 -0.06 -0.04 1.64 1.65 3hoaA1 LEU 432 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 3hoaA1 LEU 432 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.68 3hoaA1 GLY 433 H -0.12 0.46 -0.40 -0.55 8.43 7.83 3hoaA1 GLY 433 HA2 0.00 0.16 0.32 -0.51 4.01 3.99 3hoaA1 GLY 433 HA3 0.01 0.08 0.14 -0.51 4.01 3.73 3hoaA1 ASN 434 H -0.12 0.41 -0.16 -0.55 8.53 8.11 3hoaA1 ASN 434 HA -0.11 0.04 0.40 -0.75 4.76 4.34 3hoaA1 ASN 434 HB2 -0.43 0.04 0.12 -0.04 2.88 2.58 3hoaA1 ASN 434 HB3 -0.86 -0.02 0.00 -0.04 2.79 1.87 3hoaA1 ASN 434 HD21 -0.15 -0.02 -0.09 -0.04 7.03 6.74 3hoaA1 ASN 434 HD22 0.05 -0.08 -0.07 -0.04 7.74 7.61 3hoaA1 LEU 435 H -0.33 0.52 -0.26 -0.55 8.37 7.75 3hoaA1 LEU 435 HA -0.15 -0.02 0.52 -0.75 4.35 3.95 3hoaA1 LEU 435 HB2 -0.29 0.06 0.15 -0.04 1.64 1.52 3hoaA1 LEU 435 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 3hoaA1 LEU 435 HG -0.36 0.27 -0.03 -0.04 1.64 1.48 3hoaA1 LEU 435 HD13 -0.19 -0.03 -0.22 -0.04 0.93 0.45 3hoaA1 LEU 435 HD23 -0.30 -0.03 -0.00 -0.04 0.89 0.51 3hoaA1 TYR 436 H -0.18 0.92 0.08 -0.55 8.29 8.55 3hoaA1 TYR 436 HA -0.28 -0.01 0.40 -0.75 4.56 3.92 3hoaA1 TYR 436 HB2 0.02 0.11 0.06 -0.04 3.06 3.20 3hoaA1 TYR 436 HB3 -0.30 -0.01 -0.03 -0.04 2.98 2.59 3hoaA1 TYR 436 HD2 -0.03 -0.05 -0.24 -0.04 7.15 6.79 3hoaA1 TYR 436 HE2 0.00 -0.08 -0.09 -0.04 6.85 6.64 3hoaA1 ALA 437 H 0.10 0.59 -0.26 -0.55 8.40 8.28 3hoaA1 ALA 437 HA 0.35 0.03 0.38 -0.75 4.34 4.35 3hoaA1 ALA 437 HB3 0.06 0.03 0.10 -0.04 1.41 1.57 3hoaA1 ALA 438 H 0.09 0.40 -0.27 -0.55 8.40 8.07 3hoaA1 ALA 438 HA 0.00 0.03 0.38 -0.75 4.34 4.00 3hoaA1 ALA 438 HB3 0.22 0.04 -0.05 -0.04 1.41 1.58 3hoaA1 GLN 439 H 0.05 0.47 -0.15 -0.55 8.47 8.30 3hoaA1 GLN 439 HA 0.06 0.00 0.44 -0.75 4.36 4.11 3hoaA1 GLN 439 HB2 -0.16 0.07 0.14 -0.04 2.15 2.16 3hoaA1 GLN 439 HB3 -0.07 0.02 -0.02 -0.04 2.02 1.91 3hoaA1 GLN 439 HG2 0.03 -0.08 0.00 -0.04 2.40 2.31 3hoaA1 GLN 439 HG3 0.04 0.17 0.07 -0.04 2.39 2.63 3hoaA1 GLN 439 HE21 0.01 0.42 -0.16 -0.04 6.97 7.19 3hoaA1 GLN 439 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.54 3hoaA1 PHE 440 H 0.09 0.76 -0.04 -0.55 8.34 8.59 3hoaA1 PHE 440 HA 0.26 0.05 0.39 -0.75 4.62 4.57 3hoaA1 PHE 440 HB2 0.23 0.08 0.14 -0.04 3.15 3.55 3hoaA1 PHE 440 HB3 0.39 -0.03 -0.07 -0.04 3.06 3.32 3hoaA1 PHE 440 HD2 0.19 -0.01 -0.14 -0.04 7.28 7.27 3hoaA1 PHE 440 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 3hoaA1 PHE 440 HZ -0.09 -0.03 -0.10 -0.04 7.32 7.07 3hoaA1 PHE 441 H 0.38 0.60 -0.17 -0.55 8.34 8.60 3hoaA1 PHE 441 HA -0.00 -0.00 0.32 -0.75 4.62 4.18 3hoaA1 PHE 441 HB2 -0.00 0.18 0.15 -0.04 3.15 3.44 3hoaA1 PHE 441 HB3 -0.07 0.06 0.06 -0.04 3.06 3.07 3hoaA1 PHE 441 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.05 3hoaA1 PHE 441 HE2 -0.44 -0.03 -0.05 -0.04 7.38 6.82 3hoaA1 PHE 441 HZ -0.11 -0.04 -0.04 -0.04 7.32 7.09 3hoaA1 GLN 442 H 0.13 0.39 -0.38 -0.55 8.47 8.07 3hoaA1 GLN 442 HA -0.01 -0.02 0.43 -0.75 4.36 4.00 3hoaA1 GLN 442 HB2 0.08 0.13 0.16 -0.04 2.15 2.49 3hoaA1 GLN 442 HB3 0.05 0.13 0.16 -0.04 2.02 2.32 3hoaA1 GLN 442 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 3hoaA1 GLN 442 HG3 0.03 -0.05 0.03 -0.04 2.39 2.36 3hoaA1 GLN 442 HE21 0.05 -0.08 -0.02 -0.04 6.97 6.88 3hoaA1 GLN 442 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 3hoaA1 LYS 443 H 0.06 0.48 -0.03 -0.55 8.42 8.37 3hoaA1 LYS 443 HA 0.01 0.00 0.43 -0.75 4.32 4.00 3hoaA1 LYS 443 HB2 0.17 0.01 0.19 -0.04 1.87 2.19 3hoaA1 LYS 443 HB3 0.30 0.09 0.12 -0.04 1.79 2.27 3hoaA1 LYS 443 HG2 0.39 0.30 0.04 -0.04 1.46 2.15 3hoaA1 LYS 443 HG3 0.35 -0.10 -0.12 -0.04 1.46 1.55 3hoaA1 LYS 443 HD2 0.08 -0.14 0.11 -0.04 1.69 1.70 3hoaA1 LYS 443 HD3 0.11 0.09 0.12 -0.04 1.68 1.96 3hoaA1 LYS 443 HE2 0.14 0.28 0.05 -0.04 2.99 3.42 3hoaA1 LYS 443 HE3 0.17 -0.10 0.02 -0.04 2.99 3.04 3hoaA1 ALA 444 H -0.45 0.50 -0.27 -0.55 8.40 7.64 3hoaA1 ALA 444 HA -1.49 0.02 0.35 -0.75 4.34 2.46 3hoaA1 ALA 444 HB3 -1.03 0.03 0.05 -0.04 1.41 0.42 3hoaA1 GLU 445 H -0.50 0.57 -0.08 -0.55 8.60 8.05 3hoaA1 GLU 445 HA -0.39 0.13 0.36 -0.75 4.29 3.64 3hoaA1 GLU 445 HB2 -0.26 0.14 0.15 -0.04 2.09 2.08 3hoaA1 GLU 445 HB3 -0.21 -0.10 -0.08 -0.04 1.99 1.56 3hoaA1 GLU 445 HG2 -0.50 -0.02 0.05 -0.04 2.34 1.83 3hoaA1 GLU 445 HG3 -0.89 0.15 0.07 -0.04 2.34 1.63 3hoaA1 ALA 446 H -0.19 0.49 -0.28 -0.55 8.40 7.88 3hoaA1 ALA 446 HA -0.08 -0.04 0.42 -0.75 4.34 3.89 3hoaA1 ALA 446 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 3hoaA1 GLU 447 H -0.14 0.55 -0.05 -0.55 8.60 8.41 3hoaA1 GLU 447 HA -0.02 0.06 0.58 -0.75 4.29 4.15 3hoaA1 GLU 447 HB2 -0.02 0.08 0.08 -0.04 2.09 2.19 3hoaA1 GLU 447 HB3 0.09 -0.07 0.07 -0.04 1.99 2.04 3hoaA1 GLU 447 HG2 0.06 -0.06 -0.00 -0.04 2.34 2.30 3hoaA1 GLU 447 HG3 0.06 0.11 0.06 -0.04 2.34 2.54 3hoaA1 LEU 448 H -0.21 0.38 -0.19 -0.55 8.37 7.80 3hoaA1 LEU 448 HA -0.07 0.14 0.95 -0.75 4.35 4.61 3hoaA1 LEU 448 HB2 -0.26 0.11 -0.00 -0.04 1.64 1.44 3hoaA1 LEU 448 HB3 -0.11 -0.11 0.04 -0.04 1.64 1.42 3hoaA1 LEU 448 HG -0.29 0.02 -0.11 -0.04 1.64 1.22 3hoaA1 LEU 448 HD13 -0.12 -0.05 -0.12 -0.04 0.93 0.61 3hoaA1 LEU 448 HD23 0.06 0.00 -0.09 -0.04 0.89 0.83 3hoaA1 GLY 449 H -0.14 0.40 -0.13 -0.55 8.43 8.01 3hoaA1 GLY 449 HA2 -0.10 0.01 0.37 -0.51 4.01 3.78 3hoaA1 GLY 449 HA3 -0.10 0.07 0.59 -0.51 4.01 4.06 3hoaA1 PRO 450 HA -0.17 -0.06 0.44 -0.51 4.44 4.14 3hoaA1 PRO 450 HB2 -0.11 -0.07 0.05 -0.04 2.28 2.11 3hoaA1 PRO 450 HB3 -0.09 0.03 0.15 -0.04 2.02 2.07 3hoaA1 PRO 450 HG2 -0.10 0.03 0.11 -0.04 2.03 2.04 3hoaA1 PRO 450 HG3 -0.07 0.03 0.10 -0.04 2.03 2.04 3hoaA1 PRO 450 HD2 -0.09 0.13 0.22 -0.04 3.68 3.91 3hoaA1 PRO 450 HD3 -0.08 0.11 0.20 -0.04 3.65 3.84 3hoaA1 LEU 451 H -0.31 0.09 0.22 -0.55 8.37 7.83 3hoaA1 LEU 451 HA -0.46 0.21 0.66 -0.75 4.35 4.01 3hoaA1 LEU 451 HB2 -0.61 -0.03 0.11 -0.04 1.64 1.07 3hoaA1 LEU 451 HB3 -1.49 -0.03 0.05 -0.04 1.64 0.13 3hoaA1 LEU 451 HG -0.53 0.12 -0.01 -0.04 1.64 1.19 3hoaA1 LEU 451 HD13 -1.14 -0.00 -0.05 -0.04 0.93 -0.31 3hoaA1 LEU 451 HD23 -0.31 0.02 -0.06 -0.04 0.89 0.50 3hoaA1 GLU 452 H -0.24 0.08 -0.01 -0.55 8.60 7.88 3hoaA1 GLU 452 HA -0.10 -0.02 0.37 -0.75 4.29 3.79 3hoaA1 GLU 452 HB2 -0.07 0.09 0.06 -0.04 2.09 2.12 3hoaA1 GLU 452 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3hoaA1 GLU 452 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 3hoaA1 GLU 452 HG3 0.03 -0.03 0.10 -0.04 2.34 2.40 3hoaA1 PRO 453 HA -0.05 0.06 0.44 -0.51 4.44 4.37 3hoaA1 PRO 453 HB2 -0.07 0.07 -0.05 -0.04 2.28 2.18 3hoaA1 PRO 453 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 3hoaA1 PRO 453 HG2 -0.14 0.18 -0.00 -0.04 2.03 2.03 3hoaA1 PRO 453 HG3 -0.10 0.04 0.00 -0.04 2.03 1.94 3hoaA1 PRO 453 HD2 -0.18 -0.08 -0.61 -0.04 3.68 2.77 3hoaA1 PRO 453 HD3 -0.10 0.07 -0.02 -0.04 3.65 3.57 3hoaA1 ARG 454 H -0.20 0.27 -0.22 -0.55 8.46 7.75 3hoaA1 ARG 454 HA -0.09 0.03 0.45 -0.75 4.34 3.97 3hoaA1 ARG 454 HB2 -0.25 0.08 0.21 -0.04 1.90 1.89 3hoaA1 ARG 454 HB3 -0.06 0.23 0.09 -0.04 1.80 2.02 3hoaA1 ARG 454 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 3hoaA1 ARG 454 HG3 -0.12 0.04 0.05 -0.04 1.67 1.60 3hoaA1 ARG 454 HD2 -0.10 0.04 0.01 -0.04 3.22 3.13 3hoaA1 ARG 454 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3hoaA1 PHE 455 H -0.21 0.62 -0.06 -0.55 8.34 8.14 3hoaA1 PHE 455 HA -0.61 0.02 0.22 -0.75 4.62 3.50 3hoaA1 PHE 455 HB2 0.06 0.00 0.00 -0.04 3.15 3.17 3hoaA1 PHE 455 HB3 0.25 -0.03 -0.27 -0.04 3.06 2.96 3hoaA1 PHE 455 HD2 0.00 -0.06 -0.10 -0.04 7.28 7.08 3hoaA1 PHE 455 HE2 0.13 0.05 -0.03 -0.04 7.38 7.48 3hoaA1 PHE 455 HZ -0.40 0.00 -0.06 -0.04 7.32 6.81 3hoaA1 ALA 456 H 0.04 0.43 -0.33 -0.55 8.40 7.99 3hoaA1 ALA 456 HA 0.02 0.20 0.44 -0.75 4.34 4.24 3hoaA1 ALA 456 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3hoaA1 ARG 457 H -0.09 0.35 -0.45 -0.55 8.46 7.71 3hoaA1 ARG 457 HA -0.09 0.11 0.68 -0.75 4.34 4.29 3hoaA1 ARG 457 HB2 -0.09 0.00 0.10 -0.04 1.90 1.87 3hoaA1 ARG 457 HB3 -0.06 -0.07 0.13 -0.04 1.80 1.76 3hoaA1 ARG 457 HG2 -0.05 -0.05 -0.06 -0.04 1.67 1.47 3hoaA1 ARG 457 HG3 -0.06 0.39 0.10 -0.04 1.67 2.06 3hoaA1 ARG 457 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.11 3hoaA1 ARG 457 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 3hoaA1 GLY 458 H -0.28 0.42 -0.24 -0.55 8.43 7.78 3hoaA1 GLY 458 HA2 -0.38 0.03 0.28 -0.51 4.01 3.43 3hoaA1 GLY 458 HA3 -0.14 0.09 0.58 -0.51 4.01 4.04 3hoaA1 GLU 459 H -0.27 0.52 -0.15 -0.55 8.60 8.15 3hoaA1 GLU 459 HA -0.01 0.09 0.64 -0.75 4.29 4.26 3hoaA1 GLU 459 HB2 -0.06 0.05 0.01 -0.04 2.09 2.06 3hoaA1 GLU 459 HB3 -0.06 -0.08 0.18 -0.04 1.99 1.99 3hoaA1 GLU 459 HG2 0.05 -0.06 -0.07 -0.04 2.34 2.22 3hoaA1 GLU 459 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 3hoaA1 PHE 460 H 0.26 0.39 0.08 -0.55 8.34 8.51 3hoaA1 PHE 460 HA 0.46 0.14 0.84 -0.75 4.62 5.30 3hoaA1 PHE 460 HB2 0.33 0.17 0.03 -0.04 3.15 3.64 3hoaA1 PHE 460 HB3 0.68 -0.03 0.05 -0.04 3.06 3.71 3hoaA1 PHE 460 HD2 0.08 0.14 -0.06 -0.04 7.28 7.39 3hoaA1 PHE 460 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 3hoaA1 PHE 460 HZ 0.18 0.05 -0.04 -0.04 7.32 7.47 3hoaA1 GLN 461 H 0.28 0.13 0.06 -0.55 8.47 8.40 3hoaA1 GLN 461 HA 0.26 0.09 0.35 -0.75 4.36 4.30 3hoaA1 GLN 461 HB2 0.16 0.05 0.12 -0.04 2.15 2.45 3hoaA1 GLN 461 HB3 0.14 0.03 0.01 -0.04 2.02 2.15 3hoaA1 GLN 461 HG2 0.09 0.01 -0.01 -0.04 2.40 2.46 3hoaA1 GLN 461 HG3 0.11 -0.04 -0.04 -0.04 2.39 2.37 3hoaA1 GLN 461 HE21 0.07 0.09 -0.01 -0.04 6.97 7.07 3hoaA1 GLN 461 HE22 0.08 -0.05 0.00 -0.04 7.69 7.69 3hoaA1 PRO 462 HA 0.15 0.07 0.42 -0.51 4.44 4.57 3hoaA1 PRO 462 HB2 0.14 0.05 -0.02 -0.04 2.28 2.42 3hoaA1 PRO 462 HB3 0.10 0.07 0.02 -0.04 2.02 2.17 3hoaA1 PRO 462 HG2 0.08 0.08 -0.03 -0.04 2.03 2.12 3hoaA1 PRO 462 HG3 0.09 0.03 -0.02 -0.04 2.03 2.09 3hoaA1 PRO 462 HD2 0.20 0.17 -0.48 -0.04 3.68 3.52 3hoaA1 PRO 462 HD3 0.15 0.04 -0.04 -0.04 3.65 3.75 3hoaA1 PHE 463 H 0.41 0.22 -0.22 -0.55 8.34 8.20 3hoaA1 PHE 463 HA 0.11 0.06 0.39 -0.75 4.62 4.44 3hoaA1 PHE 463 HB2 0.16 0.00 0.07 -0.04 3.15 3.33 3hoaA1 PHE 463 HB3 0.37 0.13 0.11 -0.04 3.06 3.63 3hoaA1 PHE 463 HD2 -0.22 0.04 -0.05 -0.04 7.28 7.00 3hoaA1 PHE 463 HE2 -0.55 -0.00 -0.10 -0.04 7.38 6.68 3hoaA1 PHE 463 HZ 0.13 -0.02 -0.08 -0.04 7.32 7.31 3hoaA1 LEU 464 H 0.43 0.58 -0.11 -0.55 8.37 8.72 3hoaA1 LEU 464 HA 0.18 -0.00 0.41 -0.75 4.35 4.18 3hoaA1 LEU 464 HB2 0.49 0.08 0.05 -0.04 1.64 2.22 3hoaA1 LEU 464 HB3 0.24 0.02 0.13 -0.04 1.64 1.99 3hoaA1 LEU 464 HG 0.10 -0.03 -0.19 -0.04 1.64 1.49 3hoaA1 LEU 464 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.02 3hoaA1 LEU 464 HD23 -0.01 0.06 0.01 -0.04 0.89 0.90 3hoaA1 ASP 465 H 0.16 0.82 -0.05 -0.55 8.40 8.78 3hoaA1 ASP 465 HA 0.03 -0.00 0.38 -0.75 4.63 4.28 3hoaA1 ASP 465 HB2 0.12 0.12 0.14 -0.04 2.71 3.05 3hoaA1 ASP 465 HB3 0.06 -0.07 0.02 -0.04 2.70 2.67 3hoaA1 TRP 466 H 0.22 0.42 -0.45 -0.55 7.97 7.62 3hoaA1 TRP 466 HA -0.07 0.01 0.44 -0.75 4.62 4.25 3hoaA1 TRP 466 HB2 -0.01 0.07 0.11 -0.04 3.23 3.36 3hoaA1 TRP 466 HB3 -0.14 0.22 0.18 -0.04 3.23 3.44 3hoaA1 TRP 466 HD1 -0.01 0.01 -0.02 -0.04 7.22 7.15 3hoaA1 TRP 466 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 3hoaA1 TRP 466 HE3 -0.30 0.06 -0.19 -0.04 7.59 7.12 3hoaA1 TRP 466 HZ2 0.03 0.08 -0.13 -0.04 7.44 7.37 3hoaA1 TRP 466 HZ3 -0.10 -0.06 -0.13 -0.04 7.13 6.80 3hoaA1 TRP 466 HH2 0.13 -0.01 -0.04 -0.04 7.19 7.24 3hoaA1 THR 467 H -0.04 0.50 -0.07 -0.55 8.28 8.11 3hoaA1 THR 467 HA -0.53 0.00 0.37 -0.75 4.39 3.48 3hoaA1 THR 467 HB -0.43 -0.09 0.04 -0.04 4.32 3.79 3hoaA1 THR 467 HG23 -0.25 0.06 0.01 -0.04 1.22 1.00 3hoaA1 ARG 468 H -0.24 0.52 -0.26 -0.55 8.46 7.93 3hoaA1 ARG 468 HA -0.34 -0.02 0.47 -0.75 4.34 3.69 3hoaA1 ARG 468 HB2 -0.07 0.08 0.19 -0.04 1.90 2.06 3hoaA1 ARG 468 HB3 -0.05 -0.00 -0.01 -0.04 1.80 1.70 3hoaA1 ARG 468 HG2 0.04 -0.03 -0.00 -0.04 1.67 1.64 3hoaA1 ARG 468 HG3 0.10 0.05 0.07 -0.04 1.67 1.85 3hoaA1 ARG 468 HD2 -0.12 -0.15 -0.09 -0.04 3.22 2.81 3hoaA1 ARG 468 HD3 0.04 0.06 -0.11 -0.04 3.22 3.18 3hoaA1 ALA 469 H -0.22 0.56 -0.08 -0.55 8.40 8.11 3hoaA1 ALA 469 HA -0.13 0.02 0.40 -0.75 4.34 3.88 3hoaA1 ALA 469 HB3 -0.17 0.00 0.11 -0.04 1.41 1.30 3hoaA1 ARG 470 H -0.62 0.53 -0.11 -0.55 8.46 7.71 3hoaA1 ARG 470 HA -0.34 0.16 0.74 -0.75 4.34 4.14 3hoaA1 ARG 470 HB2 -1.43 0.01 0.04 -0.04 1.90 0.47 3hoaA1 ARG 470 HB3 -0.70 -0.04 0.04 -0.04 1.80 1.07 3hoaA1 ARG 470 HG2 -0.72 -0.10 -0.10 -0.04 1.67 0.71 3hoaA1 ARG 470 HG3 -2.05 -0.02 -0.00 -0.04 1.67 -0.44 3hoaA1 ARG 470 HD2 -0.25 -0.04 -0.03 -0.04 3.22 2.86 3hoaA1 ARG 470 HD3 -0.31 0.04 0.01 -0.04 3.22 2.92 3hoaA1 ILE 471 H -0.49 0.49 -0.07 -0.55 8.25 7.64 3hoaA1 ILE 471 HA -0.21 0.24 1.13 -0.75 4.18 4.58 3hoaA1 ILE 471 HB -0.48 0.08 0.16 -0.04 1.89 1.60 3hoaA1 ILE 471 HG12 -0.66 0.06 -0.21 -0.04 1.49 0.64 3hoaA1 ILE 471 HG13 -0.73 -0.05 -0.22 -0.04 1.21 0.17 3hoaA1 ILE 471 HG23 -0.35 -0.02 -0.16 -0.04 0.93 0.36 3hoaA1 ILE 471 HD13 -1.30 -0.03 -0.07 -0.04 0.88 -0.55 3hoaA1 HIS 472 H -0.36 0.46 0.23 -0.55 8.41 8.20 3hoaA1 HIS 472 HA 0.17 -0.01 0.36 -0.75 4.63 4.39 3hoaA1 HIS 472 HB2 0.01 0.08 0.09 -0.04 3.26 3.41 3hoaA1 HIS 472 HB3 0.16 0.04 -0.24 -0.04 3.20 3.12 3hoaA1 HIS 472 HD2 -0.47 -0.12 -0.14 -0.04 6.97 6.20 3hoaA1 HIS 472 HE1 0.06 -0.03 -0.23 -0.04 7.75 7.51 3hoaA1 ALA 473 H -0.01 0.62 -0.01 -0.55 8.40 8.46 3hoaA1 ALA 473 HA 0.07 0.07 0.44 -0.75 4.34 4.16 3hoaA1 ALA 473 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 3hoaA1 GLU 474 H 0.03 0.20 -0.54 -0.55 8.60 7.74 3hoaA1 GLU 474 HA 0.00 0.02 0.40 -0.75 4.29 3.96 3hoaA1 GLU 474 HB2 0.09 0.22 -0.01 -0.04 2.09 2.35 3hoaA1 GLU 474 HB3 0.15 -0.18 0.02 -0.04 1.99 1.94 3hoaA1 GLU 474 HG2 0.02 0.07 -0.17 -0.04 2.34 2.21 3hoaA1 GLU 474 HG3 0.18 -0.01 -0.01 -0.04 2.34 2.45 3hoaA1 GLY 475 H 0.09 0.36 -0.39 -0.55 8.43 7.94 3hoaA1 GLY 475 HA2 0.06 -0.01 0.18 -0.51 4.01 3.72 3hoaA1 GLY 475 HA3 -0.02 0.25 0.34 -0.51 4.01 4.07 3hoaA1 SER 476 H -0.08 0.21 0.16 -0.55 8.46 8.20 3hoaA1 SER 476 HA 0.01 0.10 0.80 -0.75 4.49 4.64 3hoaA1 SER 476 HB2 -0.10 0.03 0.03 -0.04 3.95 3.87 3hoaA1 SER 476 HB3 -0.04 -0.08 0.11 -0.04 3.93 3.88 3hoaA1 ARG 477 H -0.13 0.81 -0.16 -0.55 8.46 8.43 3hoaA1 ARG 477 HA -0.32 -0.04 0.43 -0.75 4.34 3.66 3hoaA1 ARG 477 HB2 -0.30 0.17 0.19 -0.04 1.90 1.92 3hoaA1 ARG 477 HB3 -0.60 -0.06 0.09 -0.04 1.80 1.18 3hoaA1 ARG 477 HG2 -1.06 -0.07 -0.05 -0.04 1.67 0.45 3hoaA1 ARG 477 HG3 -0.42 -0.01 0.07 -0.04 1.67 1.27 3hoaA1 ARG 477 HD2 -0.24 0.01 0.03 -0.04 3.22 2.98 3hoaA1 ARG 477 HD3 -0.40 -0.01 -0.00 -0.04 3.22 2.76 3hoaA1 PHE 478 H -0.03 0.18 -0.21 -0.55 8.34 7.73 3hoaA1 PHE 478 HA -0.03 0.17 0.85 -0.75 4.62 4.87 3hoaA1 PHE 478 HB2 -0.01 0.00 -0.09 -0.04 3.15 3.01 3hoaA1 PHE 478 HB3 -0.01 -0.11 -0.04 -0.04 3.06 2.85 3hoaA1 PHE 478 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 3hoaA1 PHE 478 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.25 3hoaA1 PHE 478 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 3hoaA1 ARG 479 H 0.15 0.08 0.11 -0.55 8.46 8.24 3hoaA1 ARG 479 HA 0.06 0.24 0.47 -0.75 4.34 4.36 3hoaA1 ARG 479 HB2 0.07 -0.09 0.13 -0.04 1.90 1.96 3hoaA1 ARG 479 HB3 0.06 -0.07 0.04 -0.04 1.80 1.78 3hoaA1 ARG 479 HG2 0.04 0.05 0.00 -0.04 1.67 1.72 3hoaA1 ARG 479 HG3 0.04 0.02 -0.02 -0.04 1.67 1.66 3hoaA1 ARG 479 HD2 0.05 0.12 -0.07 -0.04 3.22 3.27 3hoaA1 ARG 479 HD3 0.04 0.09 0.02 -0.04 3.22 3.32 3hoaA1 PRO 480 HA 0.08 0.11 0.37 -0.51 4.44 4.49 3hoaA1 PRO 480 HB2 0.14 -0.07 -0.04 -0.04 2.28 2.26 3hoaA1 PRO 480 HB3 0.14 0.01 0.03 -0.04 2.02 2.15 3hoaA1 PRO 480 HG2 0.10 -0.04 0.08 -0.04 2.03 2.13 3hoaA1 PRO 480 HG3 0.11 0.04 0.05 -0.04 2.03 2.19 3hoaA1 PRO 480 HD2 0.07 0.20 0.25 -0.04 3.68 4.16 3hoaA1 PRO 480 HD3 0.08 0.29 0.21 -0.04 3.65 4.19 3hoaA1 ARG 481 H 0.05 0.23 -0.18 -0.55 8.46 8.01 3hoaA1 ARG 481 HA -0.09 0.04 0.39 -0.75 4.34 3.93 3hoaA1 ARG 481 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 3hoaA1 ARG 481 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 3hoaA1 ARG 481 HG2 -0.00 0.03 -0.20 -0.04 1.67 1.46 3hoaA1 ARG 481 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 3hoaA1 ARG 481 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 3hoaA1 ARG 481 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 3hoaA1 VAL 482 H 0.02 0.12 -0.30 -0.55 8.24 7.54 3hoaA1 VAL 482 HA -0.05 0.04 0.38 -0.75 4.13 3.75 3hoaA1 VAL 482 HB 0.09 0.08 0.09 -0.04 2.12 2.34 3hoaA1 VAL 482 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.75 3hoaA1 VAL 482 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 3hoaA1 LEU 483 H 0.02 0.55 -0.25 -0.55 8.37 8.15 3hoaA1 LEU 483 HA -0.12 0.06 0.32 -0.75 4.35 3.85 3hoaA1 LEU 483 HB2 0.11 0.10 -0.04 -0.04 1.64 1.76 3hoaA1 LEU 483 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 3hoaA1 LEU 483 HG 0.18 0.03 -0.01 -0.04 1.64 1.80 3hoaA1 LEU 483 HD13 0.09 0.00 -0.01 -0.04 0.93 0.96 3hoaA1 LEU 483 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 3hoaA1 VAL 484 H -0.11 0.49 -0.16 -0.55 8.24 7.91 3hoaA1 VAL 484 HA -0.04 0.02 0.38 -0.75 4.13 3.74 3hoaA1 VAL 484 HB -0.31 0.13 0.15 -0.04 2.12 2.06 3hoaA1 VAL 484 HG13 -0.43 0.00 -0.13 -0.04 0.97 0.37 3hoaA1 VAL 484 HG23 -0.89 0.04 0.03 -0.04 0.95 0.09 3hoaA1 GLU 485 H -0.10 0.43 -0.18 -0.55 8.60 8.19 3hoaA1 GLU 485 HA -0.06 0.10 0.42 -0.75 4.29 4.00 3hoaA1 GLU 485 HB2 -0.07 0.06 0.07 -0.04 2.09 2.11 3hoaA1 GLU 485 HB3 -0.05 -0.06 -0.13 -0.04 1.99 1.71 3hoaA1 GLU 485 HG2 -0.05 0.01 -0.29 -0.04 2.34 1.98 3hoaA1 GLU 485 HG3 -0.07 0.21 0.11 -0.04 2.34 2.54 3hoaA1 ARG 486 H -0.14 0.67 -0.12 -0.55 8.46 8.31 3hoaA1 ARG 486 HA -0.12 -0.00 0.41 -0.75 4.34 3.87 3hoaA1 ARG 486 HB2 -0.34 0.11 0.12 -0.04 1.90 1.75 3hoaA1 ARG 486 HB3 -0.30 -0.03 0.02 -0.04 1.80 1.45 3hoaA1 ARG 486 HG2 -0.26 -0.07 -0.00 -0.04 1.67 1.29 3hoaA1 ARG 486 HG3 -0.30 0.16 0.04 -0.04 1.67 1.53 3hoaA1 ARG 486 HD2 -0.77 -0.08 -0.07 -0.04 3.22 2.25 3hoaA1 ARG 486 HD3 -1.65 0.02 -0.11 -0.04 3.22 1.44 3hoaA1 VAL 487 H -0.02 0.39 -0.24 -0.55 8.24 7.81 3hoaA1 VAL 487 HA -0.02 0.12 0.65 -0.75 4.13 4.13 3hoaA1 VAL 487 HB 0.27 -0.02 0.12 -0.04 2.12 2.44 3hoaA1 VAL 487 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.83 3hoaA1 VAL 487 HG23 -0.09 0.03 0.02 -0.04 0.95 0.87 3hoaA1 THR 488 H 0.05 0.67 0.11 -0.55 8.28 8.56 3hoaA1 THR 488 HA 0.15 0.18 0.82 -0.75 4.39 4.78 3hoaA1 THR 488 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 3hoaA1 THR 488 HG23 0.09 -0.02 -0.15 -0.04 1.22 1.10 3hoaA1 GLY 489 H -0.00 0.50 -0.05 -0.55 8.43 8.33 3hoaA1 GLY 489 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 3hoaA1 GLY 489 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 3hoaA1 GLU 490 H -0.01 0.12 -0.28 -0.55 8.60 7.88 3hoaA1 GLU 490 HA -0.01 0.16 0.88 -0.75 4.29 4.57 3hoaA1 GLU 490 HB2 -0.01 -0.03 -0.16 -0.04 2.09 1.85 3hoaA1 GLU 490 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 3hoaA1 GLU 490 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 3hoaA1 GLU 490 HG3 0.01 0.17 -0.36 -0.04 2.34 2.13 3hoaA1 ALA 491 H -0.00 0.09 0.08 -0.55 8.40 8.02 3hoaA1 ALA 491 HA -0.03 0.13 0.53 -0.75 4.34 4.23 3hoaA1 ALA 491 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 3hoaA1 PRO 492 HA 0.08 0.02 0.36 -0.51 4.44 4.38 3hoaA1 PRO 492 HB2 0.17 -0.01 -0.04 -0.04 2.28 2.35 3hoaA1 PRO 492 HB3 0.36 0.01 0.07 -0.04 2.02 2.43 3hoaA1 PRO 492 HG2 0.07 0.02 0.07 -0.04 2.03 2.16 3hoaA1 PRO 492 HG3 0.11 0.01 0.05 -0.04 2.03 2.16 3hoaA1 PRO 492 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 3hoaA1 PRO 492 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 3hoaA1 SER 493 H 0.06 0.26 0.21 -0.55 8.46 8.44 3hoaA1 SER 493 HA 0.03 0.13 0.67 -0.75 4.49 4.57 3hoaA1 SER 493 HB2 0.03 0.19 -0.09 -0.04 3.95 4.04 3hoaA1 SER 493 HB3 0.03 0.05 0.01 -0.04 3.93 3.99 3hoaA1 ALA 494 H 0.02 0.20 0.18 -0.55 8.40 8.25 3hoaA1 ALA 494 HA 0.04 0.17 0.76 -0.75 4.34 4.56 3hoaA1 ALA 494 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 3hoaA1 ARG 495 H 0.05 0.08 -0.06 -0.55 8.46 7.98 3hoaA1 ARG 495 HA 0.06 0.07 0.42 -0.75 4.34 4.14 3hoaA1 ARG 495 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 3hoaA1 ARG 495 HB3 0.04 0.05 -0.01 -0.04 1.80 1.84 3hoaA1 ARG 495 HG2 0.03 0.02 0.00 -0.04 1.67 1.69 3hoaA1 ARG 495 HG3 0.03 -0.10 0.07 -0.04 1.67 1.63 3hoaA1 ARG 495 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 3hoaA1 ARG 495 HD3 0.02 0.03 -0.01 -0.04 3.22 3.23 3hoaA1 PRO 496 HA 0.08 0.11 0.41 -0.51 4.44 4.53 3hoaA1 PRO 496 HB2 0.10 0.03 -0.13 -0.04 2.28 2.25 3hoaA1 PRO 496 HB3 0.08 0.12 -0.06 -0.04 2.02 2.12 3hoaA1 PRO 496 HG2 0.05 0.11 -0.02 -0.04 2.03 2.13 3hoaA1 PRO 496 HG3 0.05 0.08 -0.03 -0.04 2.03 2.09 3hoaA1 PRO 496 HD2 0.07 0.23 -0.24 -0.04 3.68 3.70 3hoaA1 PRO 496 HD3 0.05 0.02 -0.00 -0.04 3.65 3.68 3hoaA1 PHE 497 H 0.23 0.17 -0.38 -0.55 8.34 7.81 3hoaA1 PHE 497 HA 0.13 0.08 0.44 -0.75 4.62 4.52 3hoaA1 PHE 497 HB2 0.03 0.04 0.12 -0.04 3.15 3.29 3hoaA1 PHE 497 HB3 0.03 0.10 0.12 -0.04 3.06 3.26 3hoaA1 PHE 497 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 3hoaA1 PHE 497 HE2 0.08 0.01 -0.03 -0.04 7.38 7.39 3hoaA1 PHE 497 HZ 0.10 0.15 -0.01 -0.04 7.32 7.51 3hoaA1 LEU 498 H 0.14 0.52 -0.03 -0.55 8.37 8.46 3hoaA1 LEU 498 HA -0.13 0.03 0.43 -0.75 4.35 3.92 3hoaA1 LEU 498 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 3hoaA1 LEU 498 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 3hoaA1 LEU 498 HG 0.14 0.08 0.05 -0.04 1.64 1.86 3hoaA1 LEU 498 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.74 3hoaA1 LEU 498 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3hoaA1 ALA 499 H 0.04 0.67 -0.20 -0.55 8.40 8.36 3hoaA1 ALA 499 HA -0.00 -0.00 0.39 -0.75 4.34 3.97 3hoaA1 ALA 499 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3hoaA1 TYR 500 H 0.12 0.53 -0.19 -0.55 8.29 8.19 3hoaA1 TYR 500 HA -0.03 -0.00 0.41 -0.75 4.56 4.19 3hoaA1 TYR 500 HB2 -0.01 0.00 0.13 -0.04 3.06 3.15 3hoaA1 TYR 500 HB3 -0.12 0.13 0.27 -0.04 2.98 3.22 3hoaA1 TYR 500 HD2 -0.24 0.02 0.02 -0.04 7.15 6.91 3hoaA1 TYR 500 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 3hoaA1 LEU 501 H -0.26 0.60 -0.10 -0.55 8.37 8.06 3hoaA1 LEU 501 HA -0.47 0.00 0.39 -0.75 4.35 3.51 3hoaA1 LEU 501 HB2 -0.26 0.07 0.14 -0.04 1.64 1.55 3hoaA1 LEU 501 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.32 3hoaA1 LEU 501 HG -0.94 0.16 0.02 -0.04 1.64 0.84 3hoaA1 LEU 501 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.50 3hoaA1 LEU 501 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.53 3hoaA1 GLU 502 H -0.10 0.72 -0.06 -0.55 8.60 8.61 3hoaA1 GLU 502 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 3hoaA1 GLU 502 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 3hoaA1 GLU 502 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 3hoaA1 GLU 502 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 3hoaA1 GLU 502 HG3 -0.06 0.15 0.14 -0.04 2.34 2.53 3hoaA1 LYS 503 H -0.08 0.54 -0.23 -0.55 8.42 8.09 3hoaA1 LYS 503 HA -0.04 0.03 0.44 -0.75 4.32 3.99 3hoaA1 LYS 503 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 3hoaA1 LYS 503 HB3 -0.06 0.07 0.14 -0.04 1.79 1.91 3hoaA1 LYS 503 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 3hoaA1 LYS 503 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 3hoaA1 LYS 503 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 3hoaA1 LYS 503 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3hoaA1 LYS 503 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3hoaA1 LYS 503 HE3 0.02 0.07 -0.03 -0.04 2.99 3.02 3hoaA1 LYS 504 H -0.23 0.55 -0.02 -0.55 8.42 8.17 3hoaA1 LYS 504 HA -0.19 0.01 0.45 -0.75 4.32 3.85 3hoaA1 LYS 504 HB2 -0.43 0.00 0.13 -0.04 1.87 1.53 3hoaA1 LYS 504 HB3 -0.49 0.05 0.19 -0.04 1.79 1.50 3hoaA1 LYS 504 HG2 -0.97 0.00 -0.27 -0.04 1.46 0.18 3hoaA1 LYS 504 HG3 -0.30 -0.05 0.02 -0.04 1.46 1.09 3hoaA1 LYS 504 HD2 -0.22 -0.02 -0.06 -0.04 1.69 1.36 3hoaA1 LYS 504 HD3 -0.39 -0.04 -0.06 -0.04 1.68 1.14 3hoaA1 LYS 504 HE2 -0.41 0.01 -0.05 -0.04 2.99 2.50 3hoaA1 LYS 504 HE3 -0.11 0.02 -0.05 -0.04 2.99 2.81 3hoaA1 TYR 505 H 0.03 0.71 0.01 -0.55 8.29 8.49 3hoaA1 TYR 505 HA 0.04 0.06 0.73 -0.75 4.56 4.63 3hoaA1 TYR 505 HB2 -0.05 0.10 0.06 -0.04 3.06 3.13 3hoaA1 TYR 505 HB3 0.11 -0.02 0.09 -0.04 2.98 3.12 3hoaA1 TYR 505 HD2 0.13 0.13 0.07 -0.04 7.15 7.44 3hoaA1 TYR 505 HE2 -0.02 0.21 0.02 -0.04 6.85 7.03 3hoaA1 ALA 506 H 0.01 0.37 -0.33 -0.55 8.40 7.90 3hoaA1 ALA 506 HA 0.05 0.02 0.48 -0.75 4.34 4.14 3hoaA1 ALA 506 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3hoaA1 ALA 507 H -0.07 0.18 -0.41 -0.55 8.40 7.56 3hoaA1 ALA 507 HA -0.07 0.05 0.48 -0.75 4.34 4.05 3hoaA1 ALA 507 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 3hoaA1 LEU 508 H -0.15 0.18 -0.04 -0.55 8.37 7.81 3hoaA1 LEU 508 HA -0.50 0.02 0.49 -0.75 4.35 3.60 3hoaA1 LEU 508 HB2 -0.17 -0.04 0.15 -0.04 1.64 1.54 3hoaA1 LEU 508 HB3 -0.70 -0.03 -0.04 -0.04 1.64 0.82 3hoaA1 LEU 508 HG -0.25 0.10 0.04 -0.04 1.64 1.48 3hoaA1 LEU 508 HD13 -0.36 -0.00 -0.04 -0.04 0.93 0.48 3hoaA1 LEU 508 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 3hoaA1 TYR 509 H 0.13 0.57 -0.11 -0.55 8.29 8.33 3hoaA1 TYR 509 HA 0.02 0.16 0.66 -0.75 4.56 4.65 3hoaA1 TYR 509 HB2 0.08 0.12 0.11 -0.04 3.06 3.32 3hoaA1 TYR 509 HB3 0.07 0.01 0.10 -0.04 2.98 3.13 3hoaA1 TYR 509 HD2 0.24 0.09 0.07 -0.04 7.15 7.52 3hoaA1 TYR 509 HE2 0.28 0.05 0.06 -0.04 6.85 7.21