============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 1 1.000 63.524 28.172 -7.041 -99.200 -91.000 PHE 3 1.000 61.817 25.256 -3.344 -99.200 -91.000 TYR 6 0.840 61.435 37.651 0.250 -99.200 -91.000 HIS 7 0.900 64.508 32.509 -6.111 -99.200 -91.000 HIS 23 0.900 58.207 16.097 -9.029 -99.200 -91.000 PHE 36 1.000 46.695 47.740 -18.392 -99.200 -91.000 PHE 46 1.000 50.725 20.901 -7.247 -99.200 -91.000 TRP 56 1.040 41.967 29.883 -6.511 -99.200 -91.000 TRP6 56 1.020 42.742 29.883 -8.739 -99.200 -91.000 HIS 62 0.900 46.202 43.269 -2.076 -99.200 -91.000 TRP 66 1.040 58.079 41.304 -2.790 -99.200 -91.000 TRP6 66 1.020 60.347 41.894 -3.130 -99.200 -91.000 TRP 74 1.040 59.038 25.063 1.498 -99.200 -91.000 TRP6 74 1.020 57.256 24.017 2.626 -99.200 -91.000 TYR 83 0.840 50.646 11.286 -4.924 -99.200 -91.000 PHE 99 1.000 42.736 23.209 -11.058 -99.200 -91.000 TYR 109 0.840 57.090 39.017 -7.182 -99.200 -91.000 PHE 111 1.000 55.817 50.341 -10.395 -99.200 -91.000 TRP 119 1.040 51.967 48.862 -7.651 -99.200 -91.000 TRP6 119 1.020 51.353 51.137 -7.773 -99.200 -91.000 TRP 141 1.040 38.078 39.398 -6.240 -99.200 -91.000 TRP6 141 1.020 38.327 37.247 -7.155 -99.200 -91.000 PHE 145 1.000 32.967 47.274 -7.794 -99.200 -91.000 TYR 159 0.840 39.809 52.917 -8.752 -99.200 -91.000 HIS 160 0.900 35.154 51.228 -6.411 -99.200 -91.000 PHE 176 1.000 40.642 27.056 -13.649 -99.200 -91.000 HIS 180 0.900 37.131 22.585 -11.654 -99.200 -91.000 PHE 186 1.000 39.056 31.892 -4.157 -99.200 -91.000 HIS 190 0.900 45.280 39.058 0.698 -99.200 -91.000 TYR 192 0.840 52.152 43.938 8.613 -99.200 -91.000 PHE 198 1.000 35.259 32.388 10.186 -99.200 -91.000 TYR 200 0.840 29.268 37.136 4.106 -99.200 -91.000 TYR 202 0.840 29.228 41.180 1.560 -99.200 -91.000 PHE 210 1.000 31.064 32.663 13.815 -99.200 -91.000 HIS 228 0.900 59.335 26.551 13.189 -99.200 -91.000 TYR 232 0.840 48.950 32.616 11.460 -99.200 -91.000 TYR 242 0.840 41.654 46.166 6.528 -99.200 -91.000 TRP 251 1.040 32.487 35.884 -6.965 -99.200 -91.000 TRP6 251 1.020 33.677 33.963 -7.652 -99.200 -91.000 TYR 253 0.840 29.795 31.336 2.750 -99.200 -91.000 TYR 255 0.840 30.013 30.493 -8.642 -99.200 -91.000 TYR 259 0.840 34.364 23.109 3.814 -99.200 -91.000 PHE 261 1.000 38.528 28.188 6.036 -99.200 -91.000 PHE 263 1.000 46.207 30.062 5.979 -99.200 -91.000 TYR 271 0.840 62.472 42.360 10.827 -99.200 -91.000 PHE 273 1.000 52.706 45.388 3.670 -99.200 -91.000 TRP 288 1.040 52.562 20.993 4.325 -99.200 -91.000 TRP6 288 1.020 51.126 21.043 2.453 -99.200 -91.000 HIS 297 0.900 36.065 20.239 8.219 -99.200 -91.000 HIS 301 0.900 33.865 17.075 7.489 -99.200 -91.000 TYR 303 0.840 30.816 21.990 -0.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtdA1 PHE 363 HA -0.16 -0.10 0.16 -0.75 4.62 3.77 1dtdA1 PHE 363 HB2 -0.20 0.02 -0.00 -0.04 3.15 2.92 1dtdA1 PHE 363 HB3 -0.38 0.00 -0.03 -0.04 3.06 2.61 1dtdA1 PHE 363 HD2 -1.09 -0.02 -0.21 -0.04 7.28 5.91 1dtdA1 PHE 363 HE2 -0.51 -0.00 -0.17 -0.04 7.38 6.66 1dtdA1 PHE 363 HZ -0.53 -0.05 -0.16 -0.04 7.32 6.54 1dtdA1 ASN 364 H -0.59 0.12 0.01 -0.55 8.53 7.53 1dtdA1 ASN 364 HA -0.04 0.13 0.83 -0.75 4.76 4.92 1dtdA1 ASN 364 HB2 -0.07 0.08 -0.02 -0.04 2.88 2.83 1dtdA1 ASN 364 HB3 -0.15 0.00 0.11 -0.04 2.79 2.70 1dtdA1 ASN 364 HD21 -0.03 0.07 -0.15 -0.04 7.03 6.87 1dtdA1 ASN 364 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 1dtdA1 PHE 365 H 0.26 0.28 0.11 -0.55 8.34 8.44 1dtdA1 PHE 365 HA 0.25 0.13 0.34 -0.75 4.62 4.58 1dtdA1 PHE 365 HB2 0.32 0.01 0.05 -0.04 3.15 3.49 1dtdA1 PHE 365 HB3 0.45 -0.02 0.07 -0.04 3.06 3.52 1dtdA1 PHE 365 HD2 0.26 -0.01 -0.06 -0.04 7.28 7.42 1dtdA1 PHE 365 HE2 0.03 0.06 -0.12 -0.04 7.38 7.31 1dtdA1 PHE 365 HZ -0.08 0.03 -0.07 -0.04 7.32 7.16 1dtdA1 GLY 366 H 0.09 0.05 -0.36 -0.55 8.43 7.66 1dtdA1 GLY 366 HA2 -0.01 0.09 0.59 -0.51 4.01 4.17 1dtdA1 GLY 366 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1dtdA1 ALA 367 H -0.11 0.40 -0.42 -0.55 8.40 7.73 1dtdA1 ALA 367 HA -0.29 0.07 0.78 -0.75 4.34 4.15 1dtdA1 ALA 367 HB3 -0.33 0.03 -0.09 -0.04 1.41 0.99 1dtdA1 TYR 368 H -0.20 0.09 0.14 -0.55 8.29 7.77 1dtdA1 TYR 368 HA -0.01 0.11 0.66 -0.75 4.56 4.56 1dtdA1 TYR 368 HB2 0.06 -0.01 0.09 -0.04 3.06 3.16 1dtdA1 TYR 368 HB3 -0.12 0.05 0.03 -0.04 2.98 2.91 1dtdA1 TYR 368 HD2 0.21 0.01 0.00 -0.04 7.15 7.33 1dtdA1 TYR 368 HE2 0.19 0.02 -0.22 -0.04 6.85 6.80 1dtdA1 HIS 369 H 0.16 0.17 0.16 -0.55 8.41 8.35 1dtdA1 HIS 369 HA -0.01 0.22 0.97 -0.75 4.63 5.06 1dtdA1 HIS 369 HB2 0.10 0.00 -0.04 -0.04 3.26 3.29 1dtdA1 HIS 369 HB3 0.06 -0.09 -0.01 -0.04 3.20 3.12 1dtdA1 HIS 369 HD2 -0.04 0.04 -0.09 -0.04 6.97 6.84 1dtdA1 HIS 369 HE1 -0.44 -0.06 -0.04 -0.04 7.75 7.17 1dtdA1 THR 370 H 0.11 0.12 0.14 -0.55 8.28 8.10 1dtdA1 THR 370 HA -0.06 0.22 0.50 -0.75 4.39 4.30 1dtdA1 THR 370 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1dtdA1 THR 370 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 1dtdA1 LEU 371 H 0.07 0.21 0.14 -0.55 8.37 8.25 1dtdA1 LEU 371 HA 0.15 0.12 0.33 -0.75 4.35 4.19 1dtdA1 LEU 371 HB2 0.24 0.04 0.12 -0.04 1.64 2.01 1dtdA1 LEU 371 HB3 0.09 -0.01 0.12 -0.04 1.64 1.81 1dtdA1 LEU 371 HG 0.06 0.01 -0.10 -0.04 1.64 1.57 1dtdA1 LEU 371 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1dtdA1 LEU 371 HD23 0.09 0.02 0.00 -0.04 0.89 0.97 1dtdA1 GLU 372 H 0.05 0.07 -0.17 -0.55 8.60 8.01 1dtdA1 GLU 372 HA 0.02 0.11 0.40 -0.75 4.29 4.07 1dtdA1 GLU 372 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1dtdA1 GLU 372 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 1dtdA1 GLU 372 HG2 0.02 0.10 0.03 -0.04 2.34 2.44 1dtdA1 GLU 372 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 1dtdA1 GLU 373 H 0.06 0.04 -0.30 -0.55 8.60 7.86 1dtdA1 GLU 373 HA 0.04 0.09 0.35 -0.75 4.29 4.01 1dtdA1 GLU 373 HB2 0.14 -0.00 0.12 -0.04 2.09 2.30 1dtdA1 GLU 373 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1dtdA1 GLU 373 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 1dtdA1 GLU 373 HG3 0.06 -0.07 0.01 -0.04 2.34 2.30 1dtdA1 ILE 374 H 0.08 0.51 -0.18 -0.55 8.25 8.11 1dtdA1 ILE 374 HA 0.00 0.04 0.35 -0.75 4.18 3.83 1dtdA1 ILE 374 HB 0.03 0.06 0.07 -0.04 1.89 2.01 1dtdA1 ILE 374 HG12 0.12 0.00 -0.08 -0.04 1.49 1.50 1dtdA1 ILE 374 HG13 0.16 0.01 -0.13 -0.04 1.21 1.21 1dtdA1 ILE 374 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1dtdA1 ILE 374 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 1dtdA1 SER 375 H 0.00 0.56 -0.13 -0.55 8.46 8.35 1dtdA1 SER 375 HA -0.04 0.02 0.43 -0.75 4.49 4.15 1dtdA1 SER 375 HB2 -0.01 0.07 0.13 -0.04 3.95 4.11 1dtdA1 SER 375 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 1dtdA1 GLN 376 H -0.03 0.48 -0.19 -0.55 8.47 8.18 1dtdA1 GLN 376 HA -0.05 0.02 0.36 -0.75 4.36 3.94 1dtdA1 GLN 376 HB2 -0.01 0.14 0.15 -0.04 2.15 2.38 1dtdA1 GLN 376 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.97 1dtdA1 GLN 376 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1dtdA1 GLN 376 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 1dtdA1 GLN 376 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 1dtdA1 GLN 376 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1dtdA1 GLU 377 H -0.17 0.50 -0.17 -0.55 8.60 8.20 1dtdA1 GLU 377 HA -0.32 0.03 0.53 -0.75 4.29 3.78 1dtdA1 GLU 377 HB2 -1.21 -0.01 0.06 -0.04 2.09 0.89 1dtdA1 GLU 377 HB3 -0.59 0.09 0.12 -0.04 1.99 1.56 1dtdA1 GLU 377 HG2 -1.60 -0.02 -0.08 -0.04 2.34 0.60 1dtdA1 GLU 377 HG3 -0.47 0.01 -0.21 -0.04 2.34 1.63 1dtdA1 MET 378 H -0.14 0.51 -0.15 -0.55 8.47 8.14 1dtdA1 MET 378 HA -0.11 0.02 0.37 -0.75 4.52 4.05 1dtdA1 MET 378 HB2 -0.08 0.14 0.19 -0.04 2.15 2.35 1dtdA1 MET 378 HB3 -0.08 -0.03 -0.03 -0.04 2.03 1.85 1dtdA1 MET 378 HG2 -0.07 -0.02 -0.01 -0.04 2.63 2.48 1dtdA1 MET 378 HG3 -0.09 0.06 0.01 -0.04 2.56 2.50 1dtdA1 MET 378 HE3 -0.06 0.03 -0.10 -0.04 2.10 1.93 1dtdA1 ASP 379 H -0.08 0.51 -0.16 -0.55 8.40 8.12 1dtdA1 ASP 379 HA -0.07 0.01 0.40 -0.75 4.63 4.22 1dtdA1 ASP 379 HB2 -0.06 0.13 0.14 -0.04 2.71 2.89 1dtdA1 ASP 379 HB3 -0.05 -0.04 0.03 -0.04 2.70 2.60 1dtdA1 ASN 380 H -0.10 0.46 -0.19 -0.55 8.53 8.15 1dtdA1 ASN 380 HA -0.06 0.01 0.42 -0.75 4.76 4.37 1dtdA1 ASN 380 HB2 -0.13 0.06 0.18 -0.04 2.88 2.94 1dtdA1 ASN 380 HB3 -0.07 -0.03 0.03 -0.04 2.79 2.68 1dtdA1 ASN 380 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 1dtdA1 ASN 380 HD22 -0.09 -0.01 -0.04 -0.04 7.74 7.55 1dtdA1 LEU 381 H -0.09 0.65 -0.10 -0.55 8.37 8.28 1dtdA1 LEU 381 HA 0.06 0.01 0.41 -0.75 4.35 4.07 1dtdA1 LEU 381 HB2 -0.08 0.14 0.14 -0.04 1.64 1.80 1dtdA1 LEU 381 HB3 -0.05 -0.00 -0.17 -0.04 1.64 1.38 1dtdA1 LEU 381 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 1dtdA1 LEU 381 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1dtdA1 LEU 381 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1dtdA1 VAL 382 H -0.07 0.42 -0.20 -0.55 8.24 7.84 1dtdA1 VAL 382 HA -0.06 0.11 0.43 -0.75 4.13 3.85 1dtdA1 VAL 382 HB -0.06 0.07 0.11 -0.04 2.12 2.19 1dtdA1 VAL 382 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1dtdA1 VAL 382 HG23 -0.11 0.02 -0.15 -0.04 0.95 0.66 1dtdA1 ALA 383 H -0.05 0.50 -0.12 -0.55 8.40 8.18 1dtdA1 ALA 383 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1dtdA1 ALA 383 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 1dtdA1 GLU 384 H -0.07 0.44 -0.25 -0.55 8.60 8.17 1dtdA1 GLU 384 HA -0.16 0.12 0.88 -0.75 4.29 4.38 1dtdA1 GLU 384 HB2 -0.30 -0.07 0.16 -0.04 2.09 1.84 1dtdA1 GLU 384 HB3 -0.13 -0.07 0.06 -0.04 1.99 1.81 1dtdA1 GLU 384 HG2 -0.06 0.19 0.14 -0.04 2.34 2.57 1dtdA1 GLU 384 HG3 -0.58 -0.02 -0.08 -0.04 2.34 1.62 1dtdA1 HIS 385 H -0.03 0.33 -0.40 -0.55 8.41 7.77 1dtdA1 HIS 385 HA -0.03 0.13 0.86 -0.75 4.63 4.83 1dtdA1 HIS 385 HB2 -0.06 0.07 0.18 -0.04 3.26 3.42 1dtdA1 HIS 385 HB3 -0.04 -0.10 0.17 -0.04 3.20 3.19 1dtdA1 HIS 385 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1dtdA1 HIS 385 HE1 -0.04 -0.07 -0.08 -0.04 7.75 7.52 1dtdA1 PRO 386 HA -0.03 0.24 0.52 -0.51 4.44 4.66 1dtdA1 PRO 386 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 1dtdA1 PRO 386 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 1dtdA1 PRO 386 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.98 1dtdA1 PRO 386 HG3 -0.04 0.12 0.10 -0.04 2.03 2.17 1dtdA1 PRO 386 HD2 -0.03 0.04 0.02 -0.04 3.68 3.67 1dtdA1 PRO 386 HD3 -0.06 0.13 -0.55 -0.04 3.65 3.13 1dtdA1 GLY 387 H 0.00 0.10 -0.19 -0.55 8.43 7.80 1dtdA1 GLY 387 HA2 -0.02 0.10 0.47 -0.51 4.01 4.04 1dtdA1 GLY 387 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.75 1dtdA1 LEU 388 H -0.03 0.24 -0.28 -0.55 8.37 7.75 1dtdA1 LEU 388 HA -0.12 0.37 0.98 -0.75 4.35 4.83 1dtdA1 LEU 388 HB2 -0.11 -0.04 -0.08 -0.04 1.64 1.36 1dtdA1 LEU 388 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 1dtdA1 LEU 388 HG -0.03 -0.07 -0.14 -0.04 1.64 1.36 1dtdA1 LEU 388 HD13 -0.43 0.02 -0.04 -0.04 0.93 0.45 1dtdA1 LEU 388 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.60 1dtdA1 VAL 389 H -0.08 0.47 0.27 -0.55 8.24 8.35 1dtdA1 VAL 389 HA -0.35 0.42 1.31 -0.75 4.13 4.75 1dtdA1 VAL 389 HB -0.17 -0.01 -0.04 -0.04 2.12 1.86 1dtdA1 VAL 389 HG13 -0.72 -0.03 -0.08 -0.04 0.97 0.11 1dtdA1 VAL 389 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.74 1dtdA1 SER 390 H -0.28 0.49 0.40 -0.55 8.46 8.52 1dtdA1 SER 390 HA -0.10 0.17 0.85 -0.75 4.49 4.65 1dtdA1 SER 390 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.88 1dtdA1 SER 390 HB3 -0.07 0.13 -0.05 -0.04 3.93 3.90 1dtdA1 LYS 391 H -0.06 0.17 0.17 -0.55 8.42 8.14 1dtdA1 LYS 391 HA -0.09 0.30 0.99 -0.75 4.32 4.77 1dtdA1 LYS 391 HB2 -0.07 0.01 -0.02 -0.04 1.87 1.75 1dtdA1 LYS 391 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1dtdA1 LYS 391 HG2 -0.04 0.06 -0.22 -0.04 1.46 1.22 1dtdA1 LYS 391 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.24 1dtdA1 LYS 391 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.48 1dtdA1 LYS 391 HD3 -0.03 -0.07 -0.13 -0.04 1.68 1.42 1dtdA1 LYS 391 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1dtdA1 LYS 391 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.83 1dtdA1 VAL 392 H -0.03 0.71 0.31 -0.55 8.24 8.69 1dtdA1 VAL 392 HA 0.03 0.17 0.93 -0.75 4.13 4.51 1dtdA1 VAL 392 HB 0.06 -0.06 0.07 -0.04 2.12 2.15 1dtdA1 VAL 392 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 1dtdA1 VAL 392 HG23 0.15 0.02 -0.20 -0.04 0.95 0.88 1dtdA1 ASN 393 H 0.02 0.19 0.14 -0.55 8.53 8.33 1dtdA1 ASN 393 HA -0.01 0.25 1.18 -0.75 4.76 5.43 1dtdA1 ASN 393 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 1dtdA1 ASN 393 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1dtdA1 ASN 393 HD21 0.01 -0.03 0.18 -0.04 7.03 7.15 1dtdA1 ASN 393 HD22 0.00 -0.04 -0.18 -0.04 7.74 7.48 1dtdA1 ILE 394 H -0.01 0.54 0.32 -0.55 8.25 8.56 1dtdA1 ILE 394 HA 0.04 0.22 0.87 -0.75 4.18 4.56 1dtdA1 ILE 394 HB 0.00 0.05 0.10 -0.04 1.89 2.01 1dtdA1 ILE 394 HG12 0.00 0.09 -0.06 -0.04 1.49 1.48 1dtdA1 ILE 394 HG13 0.03 -0.04 -0.27 -0.04 1.21 0.88 1dtdA1 ILE 394 HG23 -0.35 0.02 -0.18 -0.04 0.93 0.38 1dtdA1 ILE 394 HD13 0.11 -0.00 -0.21 -0.04 0.88 0.73 1dtdA1 GLY 395 H 0.01 0.18 0.16 -0.55 8.43 8.24 1dtdA1 GLY 395 HA2 0.01 0.08 0.29 -0.51 4.01 3.89 1dtdA1 GLY 395 HA3 0.01 0.12 0.60 -0.51 4.01 4.23 1dtdA1 SER 396 H 0.01 0.30 0.18 -0.55 8.46 8.40 1dtdA1 SER 396 HA 0.02 0.22 0.83 -0.75 4.49 4.80 1dtdA1 SER 396 HB2 0.00 -0.03 -0.15 -0.04 3.95 3.74 1dtdA1 SER 396 HB3 0.00 0.06 -0.28 -0.04 3.93 3.68 1dtdA1 SER 397 H 0.04 0.63 0.13 -0.55 8.46 8.71 1dtdA1 SER 397 HA 0.08 0.10 0.64 -0.75 4.49 4.56 1dtdA1 SER 397 HB2 0.11 -0.19 0.22 -0.04 3.95 4.05 1dtdA1 SER 397 HB3 0.07 0.23 0.10 -0.04 3.93 4.29 1dtdA1 PHE 398 H 0.22 0.04 0.22 -0.55 8.34 8.27 1dtdA1 PHE 398 HA 0.01 0.19 0.46 -0.75 4.62 4.52 1dtdA1 PHE 398 HB2 0.02 -0.07 0.18 -0.04 3.15 3.24 1dtdA1 PHE 398 HB3 0.03 -0.12 0.07 -0.04 3.06 3.00 1dtdA1 PHE 398 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.14 1dtdA1 PHE 398 HE2 0.00 0.12 0.04 -0.04 7.38 7.50 1dtdA1 PHE 398 HZ 0.01 0.10 0.09 -0.04 7.32 7.47 1dtdA1 GLU 399 H 0.17 -0.06 -0.08 -0.55 8.60 8.09 1dtdA1 GLU 399 HA -0.08 0.28 0.68 -0.75 4.29 4.41 1dtdA1 GLU 399 HB2 0.08 -0.11 0.09 -0.04 2.09 2.11 1dtdA1 GLU 399 HB3 0.04 0.11 0.16 -0.04 1.99 2.27 1dtdA1 GLU 399 HG2 0.18 0.14 -0.03 -0.04 2.34 2.59 1dtdA1 GLU 399 HG3 0.27 -0.21 -0.01 -0.04 2.34 2.35 1dtdA1 ASN 400 H -0.02 0.38 -0.82 -0.55 8.53 7.52 1dtdA1 ASN 400 HA -0.02 0.13 0.18 -0.75 4.76 4.30 1dtdA1 ASN 400 HB2 -0.03 0.19 0.06 -0.04 2.88 3.05 1dtdA1 ASN 400 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 1dtdA1 ASN 400 HD21 -0.11 0.01 -0.03 -0.04 7.03 6.86 1dtdA1 ASN 400 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.61 1dtdA1 ARG 401 H 0.03 -0.15 -0.30 -0.55 8.46 7.49 1dtdA1 ARG 401 HA 0.02 0.22 0.56 -0.75 4.34 4.38 1dtdA1 ARG 401 HB2 0.05 -0.20 0.01 -0.04 1.90 1.72 1dtdA1 ARG 401 HB3 0.04 0.14 0.01 -0.04 1.80 1.95 1dtdA1 ARG 401 HG2 0.03 0.12 -0.07 -0.04 1.67 1.71 1dtdA1 ARG 401 HG3 0.05 -0.05 -0.17 -0.04 1.67 1.45 1dtdA1 ARG 401 HD2 0.08 -0.19 -0.18 -0.04 3.22 2.89 1dtdA1 ARG 401 HD3 0.06 0.04 -0.07 -0.04 3.22 3.22 1dtdA1 PRO 402 HA 0.01 0.19 0.55 -0.51 4.44 4.68 1dtdA1 PRO 402 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1dtdA1 PRO 402 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1dtdA1 PRO 402 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1dtdA1 PRO 402 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1dtdA1 PRO 402 HD2 0.02 0.01 0.22 -0.04 3.68 3.89 1dtdA1 PRO 402 HD3 0.01 0.25 0.25 -0.04 3.65 4.11 1dtdA1 MET 403 H 0.02 0.68 0.22 -0.55 8.47 8.84 1dtdA1 MET 403 HA 0.03 0.15 0.80 -0.75 4.52 4.74 1dtdA1 MET 403 HB2 0.03 -0.13 0.04 -0.04 2.15 2.05 1dtdA1 MET 403 HB3 0.05 0.05 -0.03 -0.04 2.03 2.07 1dtdA1 MET 403 HG2 0.04 -0.01 -0.38 -0.04 2.63 2.24 1dtdA1 MET 403 HG3 0.04 -0.00 -0.31 -0.04 2.56 2.24 1dtdA1 MET 403 HE3 0.09 0.03 0.04 -0.04 2.10 2.22 1dtdA1 ASN 404 H 0.00 0.22 -0.05 -0.55 8.53 8.16 1dtdA1 ASN 404 HA -0.02 0.24 0.98 -0.75 4.76 5.21 1dtdA1 ASN 404 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.84 1dtdA1 ASN 404 HB3 -0.03 0.08 -0.09 -0.04 2.79 2.70 1dtdA1 ASN 404 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 1dtdA1 ASN 404 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 1dtdA1 VAL 405 H -0.03 0.75 0.35 -0.55 8.24 8.75 1dtdA1 VAL 405 HA -0.08 0.18 0.93 -0.75 4.13 4.41 1dtdA1 VAL 405 HB -0.03 0.03 0.08 -0.04 2.12 2.16 1dtdA1 VAL 405 HG13 0.03 0.02 -0.26 -0.04 0.97 0.72 1dtdA1 VAL 405 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1dtdA1 LEU 406 H -0.10 0.69 0.39 -0.55 8.37 8.80 1dtdA1 LEU 406 HA -0.20 0.24 1.04 -0.75 4.35 4.68 1dtdA1 LEU 406 HB2 -0.13 -0.05 0.21 -0.04 1.64 1.62 1dtdA1 LEU 406 HB3 -0.58 0.07 0.02 -0.04 1.64 1.12 1dtdA1 LEU 406 HG -0.11 -0.05 -0.04 -0.04 1.64 1.40 1dtdA1 LEU 406 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1dtdA1 LEU 406 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.60 1dtdA1 LYS 407 H -0.29 0.74 0.36 -0.55 8.42 8.68 1dtdA1 LYS 407 HA -0.46 0.22 1.06 -0.75 4.32 4.38 1dtdA1 LYS 407 HB2 -0.13 -0.07 -0.04 -0.04 1.87 1.59 1dtdA1 LYS 407 HB3 -0.18 -0.03 0.12 -0.04 1.79 1.66 1dtdA1 LYS 407 HG2 -0.32 0.08 -0.35 -0.04 1.46 0.82 1dtdA1 LYS 407 HG3 -0.99 -0.01 -0.09 -0.04 1.46 0.33 1dtdA1 LYS 407 HD2 0.15 -0.05 -0.10 -0.04 1.69 1.65 1dtdA1 LYS 407 HD3 -0.04 -0.01 -0.13 -0.04 1.68 1.46 1dtdA1 LYS 407 HE2 0.09 -0.02 -0.10 -0.04 2.99 2.92 1dtdA1 LYS 407 HE3 -0.04 0.03 -0.16 -0.04 2.99 2.78 1dtdA1 PHE 408 H -0.07 0.72 0.35 -0.55 8.34 8.78 1dtdA1 PHE 408 HA -0.17 0.42 1.06 -0.75 4.62 5.18 1dtdA1 PHE 408 HB2 -0.14 -0.11 0.22 -0.04 3.15 3.08 1dtdA1 PHE 408 HB3 -0.16 0.04 0.04 -0.04 3.06 2.93 1dtdA1 PHE 408 HD2 -0.16 0.12 -0.08 -0.04 7.28 7.11 1dtdA1 PHE 408 HE2 -0.16 -0.00 -0.06 -0.04 7.38 7.12 1dtdA1 PHE 408 HZ -0.15 -0.10 0.01 -0.04 7.32 7.04 1dtdA1 SER 409 H -0.09 0.73 0.30 -0.55 8.46 8.86 1dtdA1 SER 409 HA -0.03 0.16 0.88 -0.75 4.49 4.73 1dtdA1 SER 409 HB2 -0.08 -0.00 -0.32 -0.04 3.95 3.51 1dtdA1 SER 409 HB3 -0.06 0.03 -0.12 -0.04 3.93 3.74 1dtdA1 THR 410 H -0.02 0.30 0.18 -0.55 8.28 8.19 1dtdA1 THR 410 HA -0.07 0.19 0.79 -0.75 4.39 4.54 1dtdA1 THR 410 HB 0.01 0.23 0.12 -0.04 4.32 4.64 1dtdA1 THR 410 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 1dtdA1 GLY 411 H 0.00 -0.04 -0.08 -0.55 8.43 7.77 1dtdA1 GLY 411 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1dtdA1 GLY 411 HA3 0.01 0.15 0.72 -0.51 4.01 4.38 1dtdA1 GLY 412 H 0.03 0.03 0.07 -0.55 8.43 8.00 1dtdA1 GLY 412 HA2 0.02 -0.06 0.32 -0.51 4.01 3.79 1dtdA1 GLY 412 HA3 0.03 0.27 0.72 -0.51 4.01 4.52 1dtdA1 ASP 413 H 0.03 0.10 0.08 -0.55 8.40 8.05 1dtdA1 ASP 413 HA 0.04 0.09 0.66 -0.75 4.63 4.67 1dtdA1 ASP 413 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1dtdA1 ASP 413 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 1dtdA1 LYS 414 H 0.10 0.20 0.16 -0.55 8.42 8.33 1dtdA1 LYS 414 HA 0.06 0.12 0.34 -0.75 4.32 4.09 1dtdA1 LYS 414 HB2 0.08 0.26 0.21 -0.04 1.87 2.38 1dtdA1 LYS 414 HB3 0.06 0.02 -0.04 -0.04 1.79 1.78 1dtdA1 LYS 414 HG2 0.08 -0.02 -0.30 -0.04 1.46 1.18 1dtdA1 LYS 414 HG3 0.11 -0.06 -0.12 -0.04 1.46 1.35 1dtdA1 LYS 414 HD2 0.06 -0.08 -0.39 -0.04 1.69 1.23 1dtdA1 LYS 414 HD3 0.06 0.13 -0.62 -0.04 1.68 1.21 1dtdA1 LYS 414 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 1dtdA1 LYS 414 HE3 0.04 -0.05 -0.29 -0.04 2.99 2.65 1dtdA1 PRO 415 HA 0.19 0.14 0.74 -0.51 4.44 5.00 1dtdA1 PRO 415 HB2 0.08 -0.04 0.11 -0.04 2.28 2.39 1dtdA1 PRO 415 HB3 0.04 0.01 0.20 -0.04 2.02 2.23 1dtdA1 PRO 415 HG2 0.07 0.09 0.09 -0.04 2.03 2.23 1dtdA1 PRO 415 HG3 0.03 -0.01 0.13 -0.04 2.03 2.14 1dtdA1 PRO 415 HD2 0.07 0.40 0.38 -0.04 3.68 4.49 1dtdA1 PRO 415 HD3 0.05 0.08 0.24 -0.04 3.65 3.97 1dtdA1 ALA 416 H 0.19 0.45 0.39 -0.55 8.40 8.88 1dtdA1 ALA 416 HA 0.22 0.29 1.03 -0.75 4.34 5.13 1dtdA1 ALA 416 HB3 0.31 -0.01 -0.16 -0.04 1.41 1.52 1dtdA1 ILE 417 H 0.24 0.69 0.36 -0.55 8.25 8.99 1dtdA1 ILE 417 HA 0.27 0.07 0.97 -0.75 4.18 4.74 1dtdA1 ILE 417 HB 0.15 0.04 0.19 -0.04 1.89 2.24 1dtdA1 ILE 417 HG12 0.19 -0.04 -0.04 -0.04 1.49 1.56 1dtdA1 ILE 417 HG13 0.17 0.02 -0.25 -0.04 1.21 1.11 1dtdA1 ILE 417 HG23 0.15 -0.03 -0.22 -0.04 0.93 0.80 1dtdA1 ILE 417 HD13 0.09 0.01 -0.10 -0.04 0.88 0.85 1dtdA1 TRP 418 H 0.40 0.65 0.27 -0.55 7.97 8.74 1dtdA1 TRP 418 HA 0.16 0.21 0.98 -0.75 4.62 5.22 1dtdA1 TRP 418 HB2 0.10 0.02 0.04 -0.04 3.23 3.36 1dtdA1 TRP 418 HB3 -0.00 0.02 0.25 -0.04 3.23 3.46 1dtdA1 TRP 418 HD1 -1.42 -0.12 -0.22 -0.04 7.22 5.41 1dtdA1 TRP 418 HE1 -0.30 -0.10 -0.17 -0.04 10.20 9.59 1dtdA1 TRP 418 HE3 0.11 0.05 -0.05 -0.04 7.59 7.66 1dtdA1 TRP 418 HZ2 0.07 -0.07 -0.08 -0.04 7.44 7.33 1dtdA1 TRP 418 HZ3 -0.28 0.03 -0.11 -0.04 7.13 6.74 1dtdA1 TRP 418 HH2 -0.04 -0.01 -0.10 -0.04 7.19 7.00 1dtdA1 LEU 419 H -0.68 0.64 0.33 -0.55 8.37 8.12 1dtdA1 LEU 419 HA -0.18 0.27 1.01 -0.75 4.35 4.70 1dtdA1 LEU 419 HB2 -0.05 0.02 -0.14 -0.04 1.64 1.43 1dtdA1 LEU 419 HB3 -0.16 0.05 0.14 -0.04 1.64 1.63 1dtdA1 LEU 419 HG -0.10 -0.07 -0.21 -0.04 1.64 1.21 1dtdA1 LEU 419 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1dtdA1 LEU 419 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 1dtdA1 ASP 420 H -0.15 0.56 0.42 -0.55 8.40 8.69 1dtdA1 ASP 420 HA -0.27 0.26 1.05 -0.75 4.63 4.91 1dtdA1 ASP 420 HB2 0.08 0.01 0.14 -0.04 2.71 2.90 1dtdA1 ASP 420 HB3 -0.12 0.03 -0.10 -0.04 2.70 2.47 1dtdA1 ALA 421 H -0.03 0.56 0.29 -0.55 8.40 8.67 1dtdA1 ALA 421 HA 0.00 0.11 0.84 -0.75 4.34 4.54 1dtdA1 ALA 421 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1dtdA1 GLY 422 H 0.01 0.25 0.16 -0.55 8.43 8.31 1dtdA1 GLY 422 HA2 0.08 0.17 0.25 -0.51 4.01 4.00 1dtdA1 GLY 422 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70 1dtdA1 ILE 423 H -0.07 0.15 -0.19 -0.55 8.25 7.60 1dtdA1 ILE 423 HA 0.06 0.02 0.31 -0.75 4.18 3.81 1dtdA1 ILE 423 HB 0.05 0.02 -0.04 -0.04 1.89 1.88 1dtdA1 ILE 423 HG12 0.03 -0.05 -0.10 -0.04 1.49 1.33 1dtdA1 ILE 423 HG13 0.16 0.02 -0.06 -0.04 1.21 1.29 1dtdA1 ILE 423 HG23 -0.40 0.00 -0.12 -0.04 0.93 0.37 1dtdA1 ILE 423 HD13 0.40 0.02 -0.15 -0.04 0.88 1.11 1dtdA1 HIS 424 H -0.03 0.03 -0.14 -0.55 8.41 7.72 1dtdA1 HIS 424 HA 0.09 0.40 1.05 -0.75 4.63 5.42 1dtdA1 HIS 424 HB2 0.12 -0.08 0.17 -0.04 3.26 3.43 1dtdA1 HIS 424 HB3 0.04 0.01 0.07 -0.04 3.20 3.29 1dtdA1 HIS 424 HD2 0.07 0.28 0.08 -0.04 6.97 7.35 1dtdA1 HIS 424 HE1 0.26 0.05 -0.06 -0.04 7.75 7.96 1dtdA1 ALA 425 H 0.24 0.48 0.15 -0.55 8.40 8.72 1dtdA1 ALA 425 HA 0.37 0.00 0.15 -0.75 4.34 4.11 1dtdA1 ALA 425 HB3 0.41 0.08 -0.20 -0.04 1.41 1.66 1dtdA1 ARG 426 H 0.10 0.20 -0.00 -0.55 8.46 8.21 1dtdA1 ARG 426 HA 0.11 0.13 0.44 -0.75 4.34 4.26 1dtdA1 ARG 426 HB2 -0.32 -0.02 0.18 -0.04 1.90 1.70 1dtdA1 ARG 426 HB3 -0.10 0.14 0.02 -0.04 1.80 1.82 1dtdA1 ARG 426 HG2 -0.25 -0.10 -0.05 -0.04 1.67 1.23 1dtdA1 ARG 426 HG3 -0.80 -0.07 -0.19 -0.04 1.67 0.57 1dtdA1 ARG 426 HD2 -0.78 -0.07 -0.02 -0.04 3.22 2.31 1dtdA1 ARG 426 HD3 -0.32 0.25 -0.33 -0.04 3.22 2.78 1dtdA1 GLU 427 H 0.24 0.39 -0.40 -0.55 8.60 8.28 1dtdA1 GLU 427 HA 0.31 0.16 0.69 -0.75 4.29 4.69 1dtdA1 GLU 427 HB2 0.25 -0.04 0.27 -0.04 2.09 2.52 1dtdA1 GLU 427 HB3 0.32 -0.09 0.13 -0.04 1.99 2.31 1dtdA1 GLU 427 HG2 0.18 0.06 -0.06 -0.04 2.34 2.49 1dtdA1 GLU 427 HG3 0.21 0.12 0.04 -0.04 2.34 2.67 1dtdA1 TRP 428 H 0.31 0.60 0.03 -0.55 7.97 8.36 1dtdA1 TRP 428 HA 0.17 0.02 0.08 -0.75 4.62 4.13 1dtdA1 TRP 428 HB2 -0.34 0.10 0.15 -0.04 3.23 3.10 1dtdA1 TRP 428 HB3 -0.43 -0.06 0.04 -0.04 3.23 2.74 1dtdA1 TRP 428 HD1 0.19 0.04 -0.06 -0.04 7.22 7.35 1dtdA1 TRP 428 HE1 0.00 0.02 -0.06 -0.04 10.20 10.11 1dtdA1 TRP 428 HE3 -0.98 -0.05 0.00 -0.04 7.59 6.52 1dtdA1 TRP 428 HZ2 -0.16 0.09 -0.40 -0.04 7.44 6.93 1dtdA1 TRP 428 HZ3 -0.10 -0.03 -0.01 -0.04 7.13 6.94 1dtdA1 TRP 428 HH2 -0.10 0.03 -0.00 -0.04 7.19 7.08 1dtdA1 VAL 429 H 0.34 0.18 -0.14 -0.55 8.24 8.07 1dtdA1 VAL 429 HA 0.43 0.08 0.50 -0.75 4.13 4.39 1dtdA1 VAL 429 HB 0.30 0.06 0.06 -0.04 2.12 2.50 1dtdA1 VAL 429 HG13 0.22 0.01 -0.11 -0.04 0.97 1.05 1dtdA1 VAL 429 HG23 0.16 -0.00 0.02 -0.04 0.95 1.08 1dtdA1 THR 430 H 0.24 0.57 -0.12 -0.55 8.28 8.42 1dtdA1 THR 430 HA 0.13 0.07 0.41 -0.75 4.39 4.25 1dtdA1 THR 430 HB 0.09 -0.04 0.02 -0.04 4.32 4.34 1dtdA1 THR 430 HG23 0.18 0.03 -0.25 -0.04 1.22 1.13 1dtdA1 GLN 431 H 0.12 0.23 -0.06 -0.55 8.47 8.22 1dtdA1 GLN 431 HA 0.00 0.19 0.58 -0.75 4.36 4.37 1dtdA1 GLN 431 HB2 -0.09 0.05 0.09 -0.04 2.15 2.17 1dtdA1 GLN 431 HB3 -0.17 -0.01 -0.02 -0.04 2.02 1.77 1dtdA1 GLN 431 HG2 -0.58 -0.05 0.03 -0.04 2.40 1.76 1dtdA1 GLN 431 HG3 -0.13 0.09 0.02 -0.04 2.39 2.33 1dtdA1 GLN 431 HE21 0.29 0.27 -0.03 -0.04 6.97 7.45 1dtdA1 GLN 431 HE22 -0.13 -0.07 0.01 -0.04 7.69 7.46 1dtdA1 ALA 432 H 0.22 0.41 -0.16 -0.55 8.40 8.32 1dtdA1 ALA 432 HA 0.23 0.04 0.44 -0.75 4.34 4.29 1dtdA1 ALA 432 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 1dtdA1 THR 433 H 0.15 0.50 -0.16 -0.55 8.28 8.22 1dtdA1 THR 433 HA 0.11 0.02 0.47 -0.75 4.39 4.23 1dtdA1 THR 433 HB 0.09 0.07 0.16 -0.04 4.32 4.59 1dtdA1 THR 433 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1dtdA1 ALA 434 H 0.10 0.53 -0.17 -0.55 8.40 8.32 1dtdA1 ALA 434 HA 0.06 0.02 0.37 -0.75 4.34 4.03 1dtdA1 ALA 434 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1dtdA1 LEU 435 H 0.15 0.51 -0.22 -0.55 8.37 8.26 1dtdA1 LEU 435 HA 0.10 0.02 0.35 -0.75 4.35 4.06 1dtdA1 LEU 435 HB2 0.15 0.06 0.10 -0.04 1.64 1.90 1dtdA1 LEU 435 HB3 0.33 0.12 0.14 -0.04 1.64 2.19 1dtdA1 LEU 435 HG 0.23 0.00 -0.09 -0.04 1.64 1.74 1dtdA1 LEU 435 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.80 1dtdA1 LEU 435 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.94 1dtdA1 TRP 436 H 0.39 0.51 -0.12 -0.55 7.97 8.20 1dtdA1 TRP 436 HA -0.38 0.01 0.32 -0.75 4.62 3.81 1dtdA1 TRP 436 HB2 0.10 0.04 0.10 -0.04 3.23 3.43 1dtdA1 TRP 436 HB3 -0.02 0.09 0.15 -0.04 3.23 3.41 1dtdA1 TRP 436 HD1 -0.14 -0.05 -0.03 -0.04 7.22 6.97 1dtdA1 TRP 436 HE1 -0.14 -0.00 -0.04 -0.04 10.20 9.97 1dtdA1 TRP 436 HE3 -0.19 0.12 -0.35 -0.04 7.59 7.13 1dtdA1 TRP 436 HZ2 -0.13 0.01 -0.06 -0.04 7.44 7.22 1dtdA1 TRP 436 HZ3 -0.32 0.00 -0.09 -0.04 7.13 6.68 1dtdA1 TRP 436 HH2 -0.23 0.03 -0.05 -0.04 7.19 6.89 1dtdA1 THR 437 H 0.23 0.52 -0.29 -0.55 8.28 8.19 1dtdA1 THR 437 HA -0.31 -0.02 0.36 -0.75 4.39 3.66 1dtdA1 THR 437 HB 0.03 0.17 0.11 -0.04 4.32 4.59 1dtdA1 THR 437 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 1dtdA1 ALA 438 H -0.06 0.49 -0.19 -0.55 8.40 8.10 1dtdA1 ALA 438 HA -0.08 0.01 0.42 -0.75 4.34 3.94 1dtdA1 ALA 438 HB3 0.08 0.04 0.07 -0.04 1.41 1.57 1dtdA1 ASN 439 H -0.29 0.41 -0.20 -0.55 8.53 7.90 1dtdA1 ASN 439 HA -0.24 0.05 0.42 -0.75 4.76 4.23 1dtdA1 ASN 439 HB2 -0.27 -0.00 0.06 -0.04 2.88 2.63 1dtdA1 ASN 439 HB3 -1.04 0.10 0.11 -0.04 2.79 1.92 1dtdA1 ASN 439 HD21 -0.35 -0.01 -0.09 -0.04 7.03 6.54 1dtdA1 ASN 439 HD22 -0.92 0.01 -0.17 -0.04 7.74 6.62 1dtdA1 LYS 440 H -0.98 0.56 -0.09 -0.55 8.42 7.36 1dtdA1 LYS 440 HA -0.82 0.00 0.41 -0.75 4.32 3.16 1dtdA1 LYS 440 HB2 -2.18 0.03 0.08 -0.04 1.87 -0.24 1dtdA1 LYS 440 HB3 -1.39 0.10 0.14 -0.04 1.79 0.61 1dtdA1 LYS 440 HG2 -1.60 -0.03 -0.03 -0.04 1.46 -0.24 1dtdA1 LYS 440 HG3 -1.26 -0.02 -0.11 -0.04 1.46 0.02 1dtdA1 LYS 440 HD2 -0.53 -0.03 0.05 -0.04 1.69 1.14 1dtdA1 LYS 440 HD3 -0.87 0.01 0.00 -0.04 1.68 0.77 1dtdA1 LYS 440 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.83 1dtdA1 LYS 440 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1dtdA1 ILE 441 H -0.63 0.56 -0.19 -0.55 8.25 7.44 1dtdA1 ILE 441 HA -0.33 -0.05 0.25 -0.75 4.18 3.30 1dtdA1 ILE 441 HB -0.72 0.14 0.12 -0.04 1.89 1.38 1dtdA1 ILE 441 HG12 -0.20 -0.07 -0.04 -0.04 1.49 1.14 1dtdA1 ILE 441 HG13 -0.64 0.07 0.03 -0.04 1.21 0.63 1dtdA1 ILE 441 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 1dtdA1 ILE 441 HD13 -0.69 -0.02 -0.10 -0.04 0.88 0.03 1dtdA1 VAL 442 H -0.28 0.42 -0.11 -0.55 8.24 7.72 1dtdA1 VAL 442 HA -0.20 0.05 0.51 -0.75 4.13 3.74 1dtdA1 VAL 442 HB -1.23 0.00 0.04 -0.04 2.12 0.89 1dtdA1 VAL 442 HG13 -0.11 0.02 0.01 -0.04 0.97 0.85 1dtdA1 VAL 442 HG23 -0.29 0.02 0.03 -0.04 0.95 0.67 1dtdA1 SER 443 H -0.30 0.45 -0.23 -0.55 8.46 7.83 1dtdA1 SER 443 HA -0.09 0.07 0.49 -0.75 4.49 4.22 1dtdA1 SER 443 HB2 -0.30 0.02 0.08 -0.04 3.95 3.70 1dtdA1 SER 443 HB3 -0.15 -0.09 0.00 -0.04 3.93 3.65 1dtdA1 ASP 444 H -0.18 0.45 -0.13 -0.55 8.40 7.99 1dtdA1 ASP 444 HA -0.06 0.13 0.76 -0.75 4.63 4.70 1dtdA1 ASP 444 HB2 -0.12 0.22 0.10 -0.04 2.71 2.88 1dtdA1 ASP 444 HB3 0.00 -0.21 0.09 -0.04 2.70 2.54 1dtdA1 TYR 445 H 0.03 0.40 -0.18 -0.55 8.29 7.99 1dtdA1 TYR 445 HA -0.03 -0.11 0.33 -0.75 4.56 4.00 1dtdA1 TYR 445 HB2 -0.07 0.08 0.07 -0.04 3.06 3.10 1dtdA1 TYR 445 HB3 -0.06 0.09 0.10 -0.04 2.98 3.07 1dtdA1 TYR 445 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 1dtdA1 TYR 445 HE2 0.01 0.04 -0.04 -0.04 6.85 6.81 1dtdA1 GLY 446 H -0.61 0.08 0.14 -0.55 8.43 7.49 1dtdA1 GLY 446 HA2 -0.47 -0.02 0.30 -0.51 4.01 3.31 1dtdA1 GLY 446 HA3 -0.30 0.16 0.43 -0.51 4.01 3.79 1dtdA1 LYS 447 H -0.12 0.47 -0.38 -0.55 8.42 7.83 1dtdA1 LYS 447 HA -0.06 0.14 0.85 -0.75 4.32 4.50 1dtdA1 LYS 447 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.88 1dtdA1 LYS 447 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 1dtdA1 LYS 447 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.24 1dtdA1 LYS 447 HG3 -0.05 0.13 -0.27 -0.04 1.46 1.22 1dtdA1 LYS 447 HD2 -0.04 0.23 0.08 -0.04 1.69 1.92 1dtdA1 LYS 447 HD3 -0.03 -0.12 0.00 -0.04 1.68 1.49 1dtdA1 LYS 447 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1dtdA1 LYS 447 HE3 -0.01 0.13 -0.00 -0.04 2.99 3.07 1dtdA1 ASP 448 H -0.04 0.45 0.21 -0.55 8.40 8.47 1dtdA1 ASP 448 HA -0.01 0.15 0.66 -0.75 4.63 4.68 1dtdA1 ASP 448 HB2 0.04 0.07 0.13 -0.04 2.71 2.92 1dtdA1 ASP 448 HB3 0.03 0.07 0.18 -0.04 2.70 2.94 1dtdA1 PRO 449 HA -0.05 0.12 0.34 -0.51 4.44 4.34 1dtdA1 PRO 449 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1dtdA1 PRO 449 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1dtdA1 PRO 449 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 1dtdA1 PRO 449 HG3 -0.02 0.12 0.08 -0.04 2.03 2.16 1dtdA1 PRO 449 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 1dtdA1 PRO 449 HD3 -0.02 0.42 0.38 -0.04 3.65 4.40 1dtdA1 SER 450 H -0.00 0.11 -0.20 -0.55 8.46 7.82 1dtdA1 SER 450 HA -0.01 0.14 0.49 -0.75 4.49 4.35 1dtdA1 SER 450 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1dtdA1 SER 450 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 1dtdA1 ILE 451 H 0.06 0.10 -0.13 -0.55 8.25 7.74 1dtdA1 ILE 451 HA 0.08 0.07 0.30 -0.75 4.18 3.87 1dtdA1 ILE 451 HB 0.24 -0.05 0.03 -0.04 1.89 2.07 1dtdA1 ILE 451 HG12 0.14 0.03 -0.05 -0.04 1.49 1.58 1dtdA1 ILE 451 HG13 0.13 0.04 -0.05 -0.04 1.21 1.29 1dtdA1 ILE 451 HG23 0.10 0.03 -0.21 -0.04 0.93 0.80 1dtdA1 ILE 451 HD13 0.22 -0.00 -0.05 -0.04 0.88 1.01 1dtdA1 THR 452 H -0.01 0.35 -0.36 -0.55 8.28 7.71 1dtdA1 THR 452 HA 0.09 0.04 0.37 -0.75 4.39 4.13 1dtdA1 THR 452 HB -0.08 0.11 0.07 -0.04 4.32 4.38 1dtdA1 THR 452 HG23 -0.24 0.02 -0.05 -0.04 1.22 0.90 1dtdA1 SER 453 H 0.01 0.46 -0.18 -0.55 8.46 8.20 1dtdA1 SER 453 HA 0.03 0.05 0.40 -0.75 4.49 4.22 1dtdA1 SER 453 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1dtdA1 SER 453 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 1dtdA1 ILE 454 H 0.04 0.48 -0.14 -0.55 8.25 8.08 1dtdA1 ILE 454 HA 0.03 0.03 0.41 -0.75 4.18 3.90 1dtdA1 ILE 454 HB 0.05 0.06 0.12 -0.04 1.89 2.08 1dtdA1 ILE 454 HG12 -0.00 0.03 -0.17 -0.04 1.49 1.31 1dtdA1 ILE 454 HG13 -0.00 0.13 -0.03 -0.04 1.21 1.28 1dtdA1 ILE 454 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1dtdA1 ILE 454 HD13 -0.04 -0.06 -0.21 -0.04 0.88 0.53 1dtdA1 LEU 455 H 0.10 0.49 -0.15 -0.55 8.37 8.26 1dtdA1 LEU 455 HA 0.06 0.33 0.44 -0.75 4.35 4.42 1dtdA1 LEU 455 HB2 0.21 0.07 0.10 -0.04 1.64 1.98 1dtdA1 LEU 455 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1dtdA1 LEU 455 HG 0.04 -0.08 -0.06 -0.04 1.64 1.51 1dtdA1 LEU 455 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 1dtdA1 LEU 455 HD23 0.00 0.05 -0.06 -0.04 0.89 0.84 1dtdA1 ASP 456 H 0.09 0.25 -0.31 -0.55 8.40 7.87 1dtdA1 ASP 456 HA 0.07 0.04 0.60 -0.75 4.63 4.58 1dtdA1 ASP 456 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1dtdA1 ASP 456 HB3 0.04 0.08 0.12 -0.04 2.70 2.90 1dtdA1 ALA 457 H 0.05 0.34 -0.13 -0.55 8.40 8.11 1dtdA1 ALA 457 HA 0.04 0.05 0.59 -0.75 4.34 4.26 1dtdA1 ALA 457 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1dtdA1 LEU 458 H 0.06 0.48 0.05 -0.55 8.37 8.42 1dtdA1 LEU 458 HA 0.09 0.26 0.90 -0.75 4.35 4.84 1dtdA1 LEU 458 HB2 0.08 -0.02 -0.12 -0.04 1.64 1.54 1dtdA1 LEU 458 HB3 0.11 -0.02 -0.11 -0.04 1.64 1.58 1dtdA1 LEU 458 HG 0.07 0.10 -0.61 -0.04 1.64 1.16 1dtdA1 LEU 458 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 1dtdA1 LEU 458 HD23 0.12 -0.03 -0.29 -0.04 0.89 0.65 1dtdA1 ASP 459 H 0.14 0.55 0.33 -0.55 8.40 8.88 1dtdA1 ASP 459 HA 0.03 0.23 0.88 -0.75 4.63 5.01 1dtdA1 ASP 459 HB2 0.22 -0.04 0.06 -0.04 2.71 2.91 1dtdA1 ASP 459 HB3 -0.15 -0.02 0.06 -0.04 2.70 2.55 1dtdA1 ILE 460 H -0.01 0.57 0.35 -0.55 8.25 8.62 1dtdA1 ILE 460 HA 0.13 0.18 1.02 -0.75 4.18 4.75 1dtdA1 ILE 460 HB 0.05 -0.04 0.12 -0.04 1.89 1.99 1dtdA1 ILE 460 HG12 0.06 -0.03 -0.06 -0.04 1.49 1.42 1dtdA1 ILE 460 HG13 0.04 0.09 -0.39 -0.04 1.21 0.91 1dtdA1 ILE 460 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 1dtdA1 ILE 460 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.67 1dtdA1 PHE 461 H 0.29 0.71 0.34 -0.55 8.34 9.13 1dtdA1 PHE 461 HA 0.05 0.31 1.08 -0.75 4.62 5.30 1dtdA1 PHE 461 HB2 0.28 -0.04 0.17 -0.04 3.15 3.52 1dtdA1 PHE 461 HB3 0.03 -0.06 -0.00 -0.04 3.06 3.00 1dtdA1 PHE 461 HD2 0.13 0.00 -0.15 -0.04 7.28 7.21 1dtdA1 PHE 461 HE2 0.20 0.02 -0.13 -0.04 7.38 7.44 1dtdA1 PHE 461 HZ 0.34 0.04 -0.10 -0.04 7.32 7.57 1dtdA1 LEU 462 H -0.03 0.67 0.31 -0.55 8.37 8.77 1dtdA1 LEU 462 HA -0.30 0.28 1.00 -0.75 4.35 4.58 1dtdA1 LEU 462 HB2 0.08 0.03 -0.20 -0.04 1.64 1.51 1dtdA1 LEU 462 HB3 0.13 -0.00 0.16 -0.04 1.64 1.88 1dtdA1 LEU 462 HG -0.00 0.01 -0.10 -0.04 1.64 1.50 1dtdA1 LEU 462 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 1dtdA1 LEU 462 HD23 -0.10 -0.03 -0.22 -0.04 0.89 0.50 1dtdA1 LEU 463 H -0.51 0.67 0.31 -0.55 8.37 8.29 1dtdA1 LEU 463 HA -0.14 0.26 0.99 -0.75 4.35 4.70 1dtdA1 LEU 463 HB2 -0.32 0.04 -0.00 -0.04 1.64 1.32 1dtdA1 LEU 463 HB3 -0.30 -0.06 0.25 -0.04 1.64 1.48 1dtdA1 LEU 463 HG 0.02 -0.14 -0.31 -0.04 1.64 1.16 1dtdA1 LEU 463 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 1dtdA1 LEU 463 HD23 0.32 0.00 -0.07 -0.04 0.89 1.11 1dtdA1 PRO 464 HA -0.04 0.04 0.45 -0.51 4.44 4.37 1dtdA1 PRO 464 HB2 -0.05 0.00 -0.17 -0.04 2.28 2.03 1dtdA1 PRO 464 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.94 1dtdA1 PRO 464 HG2 -0.04 0.06 -0.03 -0.04 2.03 1.98 1dtdA1 PRO 464 HG3 -0.03 0.07 -0.12 -0.04 2.03 1.92 1dtdA1 PRO 464 HD2 -0.06 0.16 0.19 -0.04 3.68 3.94 1dtdA1 PRO 464 HD3 -0.08 0.39 0.05 -0.04 3.65 3.97 1dtdA1 VAL 465 H -0.04 0.23 -0.24 -0.55 8.24 7.63 1dtdA1 VAL 465 HA -0.09 0.16 0.67 -0.75 4.13 4.11 1dtdA1 VAL 465 HB -0.05 0.02 0.11 -0.04 2.12 2.16 1dtdA1 VAL 465 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.60 1dtdA1 VAL 465 HG23 -0.19 0.01 -0.19 -0.04 0.95 0.53 1dtdA1 THR 466 H 0.02 0.54 -0.05 -0.55 8.28 8.24 1dtdA1 THR 466 HA 0.10 0.10 0.44 -0.75 4.39 4.27 1dtdA1 THR 466 HB 0.10 -0.05 -0.30 -0.04 4.32 4.03 1dtdA1 THR 466 HG23 0.22 -0.02 -0.07 -0.04 1.22 1.32 1dtdA1 ASN 467 H 0.08 0.24 -0.32 -0.55 8.53 7.98 1dtdA1 ASN 467 HA 0.12 0.06 0.82 -0.75 4.76 5.01 1dtdA1 ASN 467 HB2 0.13 0.07 -0.03 -0.04 2.88 3.01 1dtdA1 ASN 467 HB3 0.17 0.24 0.10 -0.04 2.79 3.26 1dtdA1 ASN 467 HD21 0.26 0.36 -0.26 -0.04 7.03 7.35 1dtdA1 ASN 467 HD22 0.22 0.31 0.07 -0.04 7.74 8.29 1dtdA1 PRO 468 HA 0.16 0.10 0.49 -0.51 4.44 4.68 1dtdA1 PRO 468 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 1dtdA1 PRO 468 HB3 0.07 0.15 0.07 -0.04 2.02 2.27 1dtdA1 PRO 468 HG2 0.09 -0.19 0.09 -0.04 2.03 1.97 1dtdA1 PRO 468 HG3 0.07 0.26 -0.04 -0.04 2.03 2.28 1dtdA1 PRO 468 HD2 0.10 0.08 0.10 -0.04 3.68 3.92 1dtdA1 PRO 468 HD3 0.08 0.42 -0.34 -0.04 3.65 3.76 1dtdA1 ASP 469 H 0.14 0.09 -0.06 -0.55 8.40 8.02 1dtdA1 ASP 469 HA 0.13 0.13 0.30 -0.75 4.63 4.43 1dtdA1 ASP 469 HB2 0.15 -0.10 0.14 -0.04 2.71 2.86 1dtdA1 ASP 469 HB3 0.11 0.13 0.03 -0.04 2.70 2.93 1dtdA1 GLY 470 H 0.23 0.02 -0.20 -0.55 8.43 7.93 1dtdA1 GLY 470 HA2 0.35 0.07 0.39 -0.51 4.01 4.32 1dtdA1 GLY 470 HA3 0.42 0.22 0.21 -0.51 4.01 4.35 1dtdA1 TYR 471 H 0.34 0.42 -0.21 -0.55 8.29 8.29 1dtdA1 TYR 471 HA 0.22 0.12 0.49 -0.75 4.56 4.64 1dtdA1 TYR 471 HB2 0.10 0.09 0.12 -0.04 3.06 3.33 1dtdA1 TYR 471 HB3 0.06 0.00 0.17 -0.04 2.98 3.18 1dtdA1 TYR 471 HD2 0.00 0.06 0.02 -0.04 7.15 7.19 1dtdA1 TYR 471 HE2 -0.54 -0.02 -0.05 -0.04 6.85 6.19 1dtdA1 VAL 472 H 0.18 0.54 -0.06 -0.55 8.24 8.35 1dtdA1 VAL 472 HA -0.08 -0.01 0.39 -0.75 4.13 3.68 1dtdA1 VAL 472 HB 0.10 0.08 0.14 -0.04 2.12 2.40 1dtdA1 VAL 472 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 1dtdA1 VAL 472 HG23 0.09 0.02 0.08 -0.04 0.95 1.09 1dtdA1 PHE 473 H 0.22 0.50 -0.13 -0.55 8.34 8.38 1dtdA1 PHE 473 HA -0.07 0.00 0.48 -0.75 4.62 4.28 1dtdA1 PHE 473 HB2 -0.16 0.05 0.14 -0.04 3.15 3.14 1dtdA1 PHE 473 HB3 -0.16 0.12 0.14 -0.04 3.06 3.13 1dtdA1 PHE 473 HD2 -0.37 0.03 -0.03 -0.04 7.28 6.86 1dtdA1 PHE 473 HE2 -0.34 0.02 -0.03 -0.04 7.38 6.99 1dtdA1 PHE 473 HZ -0.32 0.04 -0.04 -0.04 7.32 6.96 1dtdA1 SER 474 H 0.26 0.62 -0.19 -0.55 8.46 8.61 1dtdA1 SER 474 HA 0.13 0.23 0.37 -0.75 4.49 4.46 1dtdA1 SER 474 HB2 0.33 0.03 0.03 -0.04 3.95 4.30 1dtdA1 SER 474 HB3 0.44 0.01 0.06 -0.04 3.93 4.39 1dtdA1 GLN 475 H -0.01 0.34 -0.37 -0.55 8.47 7.87 1dtdA1 GLN 475 HA 0.29 0.11 0.66 -0.75 4.36 4.66 1dtdA1 GLN 475 HB2 -0.17 0.04 0.09 -0.04 2.15 2.07 1dtdA1 GLN 475 HB3 -0.15 -0.08 0.05 -0.04 2.02 1.80 1dtdA1 GLN 475 HG2 -0.60 0.02 -0.10 -0.04 2.40 1.68 1dtdA1 GLN 475 HG3 -0.89 0.11 -0.05 -0.04 2.39 1.51 1dtdA1 GLN 475 HE21 -0.69 0.02 -0.25 -0.04 6.97 6.01 1dtdA1 GLN 475 HE22 -2.32 0.02 -0.07 -0.04 7.69 5.27 1dtdA1 THR 476 H -0.10 0.20 -0.19 -0.55 8.28 7.64 1dtdA1 THR 476 HA -0.05 0.21 1.02 -0.75 4.39 4.81 1dtdA1 THR 476 HB -0.07 -0.03 0.04 -0.04 4.32 4.21 1dtdA1 THR 476 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1dtdA1 LYS 477 H -0.39 0.51 0.23 -0.55 8.42 8.22 1dtdA1 LYS 477 HA -0.22 0.22 1.01 -0.75 4.32 4.57 1dtdA1 LYS 477 HB2 -1.58 0.01 0.12 -0.04 1.87 0.37 1dtdA1 LYS 477 HB3 -0.60 -0.02 -0.11 -0.04 1.79 1.02 1dtdA1 LYS 477 HG2 -0.27 -0.06 -0.17 -0.04 1.46 0.92 1dtdA1 LYS 477 HG3 -0.20 -0.02 -0.03 -0.04 1.46 1.17 1dtdA1 LYS 477 HD2 -0.16 -0.02 0.01 -0.04 1.69 1.49 1dtdA1 LYS 477 HD3 -0.18 0.19 -0.08 -0.04 1.68 1.57 1dtdA1 LYS 477 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1dtdA1 LYS 477 HE3 -0.07 -0.01 -0.08 -0.04 2.99 2.78 1dtdA1 ASN 478 H -0.47 0.46 0.17 -0.55 8.53 8.15 1dtdA1 ASN 478 HA -0.06 0.16 0.74 -0.75 4.76 4.85 1dtdA1 ASN 478 HB2 -0.05 0.08 -0.11 -0.04 2.88 2.76 1dtdA1 ASN 478 HB3 0.14 -0.04 0.10 -0.04 2.79 2.95 1dtdA1 ASN 478 HD21 0.35 0.03 -0.10 -0.04 7.03 7.27 1dtdA1 ASN 478 HD22 0.58 0.03 -0.05 -0.04 7.74 8.26 1dtdA1 ARG 479 H -0.03 0.18 0.07 -0.55 8.46 8.12 1dtdA1 ARG 479 HA -0.04 0.32 0.24 -0.75 4.34 4.11 1dtdA1 ARG 479 HB2 -0.11 0.06 0.11 -0.04 1.90 1.92 1dtdA1 ARG 479 HB3 -0.10 -0.05 0.14 -0.04 1.80 1.75 1dtdA1 ARG 479 HG2 -0.28 -0.02 0.03 -0.04 1.67 1.35 1dtdA1 ARG 479 HG3 -0.32 -0.03 -0.03 -0.04 1.67 1.24 1dtdA1 ARG 479 HD2 -0.83 0.04 0.15 -0.04 3.22 2.54 1dtdA1 ARG 479 HD3 -0.67 0.04 0.05 -0.04 3.22 2.60 1dtdA1 MET 480 H 0.05 0.03 -0.30 -0.55 8.47 7.70 1dtdA1 MET 480 HA -0.10 0.18 0.60 -0.75 4.52 4.44 1dtdA1 MET 480 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 1dtdA1 MET 480 HB3 -0.01 -0.01 0.14 -0.04 2.03 2.12 1dtdA1 MET 480 HG2 -0.01 -0.05 -0.07 -0.04 2.63 2.46 1dtdA1 MET 480 HG3 0.03 0.02 0.00 -0.04 2.56 2.57 1dtdA1 MET 480 HE3 -0.05 0.03 -0.14 -0.04 2.10 1.90 1dtdA1 TRP 481 H 0.32 0.47 -0.18 -0.55 7.97 8.03 1dtdA1 TRP 481 HA 0.08 0.02 0.50 -0.75 4.62 4.46 1dtdA1 TRP 481 HB2 0.36 0.06 0.07 -0.04 3.23 3.68 1dtdA1 TRP 481 HB3 0.26 0.03 0.04 -0.04 3.23 3.52 1dtdA1 TRP 481 HD1 0.17 -0.04 -0.15 -0.04 7.22 7.15 1dtdA1 TRP 481 HE1 -0.04 0.22 -0.37 -0.04 10.20 9.98 1dtdA1 TRP 481 HE3 0.19 -0.01 -0.01 -0.04 7.59 7.72 1dtdA1 TRP 481 HZ2 -0.12 0.11 -0.16 -0.04 7.44 7.23 1dtdA1 TRP 481 HZ3 0.03 0.01 0.02 -0.04 7.13 7.15 1dtdA1 TRP 481 HH2 -0.07 0.11 0.06 -0.04 7.19 7.24 1dtdA1 ARG 482 H -1.10 0.06 0.25 -0.55 8.46 7.12 1dtdA1 ARG 482 HA -0.12 -0.01 1.00 -0.75 4.34 4.45 1dtdA1 ARG 482 HB2 -0.33 0.06 0.01 -0.04 1.90 1.60 1dtdA1 ARG 482 HB3 -0.47 0.02 0.18 -0.04 1.80 1.48 1dtdA1 ARG 482 HG2 -0.28 0.01 -0.32 -0.04 1.67 1.04 1dtdA1 ARG 482 HG3 -0.55 -0.11 0.01 -0.04 1.67 0.98 1dtdA1 ARG 482 HD2 -0.31 -0.02 -0.00 -0.04 3.22 2.85 1dtdA1 ARG 482 HD3 -0.29 0.04 0.06 -0.04 3.22 2.99 1dtdA1 LYS 483 H -1.11 0.01 0.17 -0.55 8.42 6.94 1dtdA1 LYS 483 HA 0.02 0.09 0.64 -0.75 4.32 4.31 1dtdA1 LYS 483 HB2 -0.44 0.07 0.06 -0.04 1.87 1.52 1dtdA1 LYS 483 HB3 0.00 -0.10 -0.07 -0.04 1.79 1.58 1dtdA1 LYS 483 HG2 -0.13 -0.02 -0.18 -0.04 1.46 1.10 1dtdA1 LYS 483 HG3 -0.46 -0.13 0.05 -0.04 1.46 0.88 1dtdA1 LYS 483 HD2 0.01 -0.11 -0.46 -0.04 1.69 1.09 1dtdA1 LYS 483 HD3 -0.12 0.04 -0.05 -0.04 1.68 1.51 1dtdA1 LYS 483 HE2 -0.40 -0.16 -0.07 -0.04 2.99 2.32 1dtdA1 LYS 483 HE3 -0.11 0.02 0.01 -0.04 2.99 2.87 1dtdA1 THR 484 H 0.12 0.50 0.34 -0.55 8.28 8.69 1dtdA1 THR 484 HA 0.21 0.06 0.69 -0.75 4.39 4.60 1dtdA1 THR 484 HB 0.06 -0.21 0.29 -0.04 4.32 4.42 1dtdA1 THR 484 HG23 0.09 0.05 0.17 -0.04 1.22 1.49 1dtdA1 ARG 485 H 0.06 -0.00 0.16 -0.55 8.46 8.13 1dtdA1 ARG 485 HA -0.02 0.34 0.78 -0.75 4.34 4.68 1dtdA1 ARG 485 HB2 0.04 -0.16 0.05 -0.04 1.90 1.80 1dtdA1 ARG 485 HB3 -0.12 0.10 0.14 -0.04 1.80 1.87 1dtdA1 ARG 485 HG2 0.03 -0.12 -0.45 -0.04 1.67 1.08 1dtdA1 ARG 485 HG3 -0.12 0.05 -0.19 -0.04 1.67 1.37 1dtdA1 ARG 485 HD2 -0.66 0.15 -0.17 -0.04 3.22 2.50 1dtdA1 ARG 485 HD3 -1.25 0.01 -0.11 -0.04 3.22 1.83 1dtdA1 SER 486 H -0.22 -0.06 -0.07 -0.55 8.46 7.56 1dtdA1 SER 486 HA -2.48 0.10 0.36 -0.75 4.49 1.72 1dtdA1 SER 486 HB2 -0.56 0.19 0.02 -0.04 3.95 3.56 1dtdA1 SER 486 HB3 -0.51 -0.13 0.12 -0.04 3.93 3.37 1dtdA1 LYS 487 H -0.57 0.12 0.19 -0.55 8.42 7.60 1dtdA1 LYS 487 HA -0.08 0.15 0.59 -0.75 4.32 4.23 1dtdA1 LYS 487 HB2 0.14 -0.04 0.13 -0.04 1.87 2.06 1dtdA1 LYS 487 HB3 0.04 0.14 0.02 -0.04 1.79 1.95 1dtdA1 LYS 487 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.42 1dtdA1 LYS 487 HG3 0.12 0.02 0.02 -0.04 1.46 1.57 1dtdA1 LYS 487 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1dtdA1 LYS 487 HD3 0.02 0.09 0.05 -0.04 1.68 1.79 1dtdA1 LYS 487 HE2 -0.02 -0.65 0.36 -0.04 2.99 2.63 1dtdA1 LYS 487 HE3 -0.04 -0.07 0.06 -0.04 2.99 2.89 1dtdA1 VAL 488 H -0.02 0.32 0.22 -0.55 8.24 8.21 1dtdA1 VAL 488 HA 0.03 0.06 0.45 -0.75 4.13 3.92 1dtdA1 VAL 488 HB -0.04 0.03 -0.01 -0.04 2.12 2.06 1dtdA1 VAL 488 HG13 -0.04 -0.04 -0.14 -0.04 0.97 0.71 1dtdA1 VAL 488 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.70 1dtdA1 SER 489 H 0.06 0.10 0.12 -0.55 8.46 8.19 1dtdA1 SER 489 HA 0.04 0.09 0.03 -0.75 4.49 3.90 1dtdA1 SER 489 HB2 0.05 0.02 -0.03 -0.04 3.95 3.95 1dtdA1 SER 489 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1dtdA1 ALA 490 H 0.01 -0.01 -0.85 -0.55 8.40 7.00 1dtdA1 ALA 490 HA 0.01 -0.03 0.64 -0.75 4.34 4.21 1dtdA1 ALA 490 HB3 -0.01 -0.30 0.22 -0.04 1.41 1.27 1dtdA1 GLY 491 HA2 -0.00 0.40 -1.90 -0.51 4.01 2.00 1dtdA1 GLY 491 HA3 -0.01 -0.02 -0.18 -0.51 4.01 3.29 1dtdA1 SER 492 H -0.01 0.41 0.33 -0.55 8.46 8.65 1dtdA1 SER 492 HA -0.03 0.65 -3.85 -0.75 4.49 0.50 1dtdA1 SER 492 HB2 -0.07 0.00 -0.13 -0.04 3.95 3.71 1dtdA1 SER 492 HB3 -0.06 0.07 -0.04 -0.04 3.93 3.86 1dtdA1 LEU 493 H -0.02 0.09 0.10 -0.55 8.37 7.99 1dtdA1 LEU 493 HA -0.01 0.18 0.71 -0.75 4.35 4.48 1dtdA1 LEU 493 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 1dtdA1 LEU 493 HB3 -0.00 -0.00 0.15 -0.04 1.64 1.75 1dtdA1 LEU 493 HG -0.01 0.05 0.10 -0.04 1.64 1.73 1dtdA1 LEU 493 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1dtdA1 LEU 493 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 1dtdA1 CYS 494 H -0.03 -0.04 -0.20 -0.55 8.50 7.68 1dtdA1 CYS 494 HA 0.03 0.18 0.82 -0.75 4.58 4.86 1dtdA1 CYS 494 HB2 -0.07 -0.12 -0.20 -0.04 2.97 2.54 1dtdA1 CYS 494 HB3 0.01 0.22 -0.03 -0.04 2.97 3.12 1dtdA1 VAL 495 H 0.13 0.17 0.15 -0.55 8.24 8.14 1dtdA1 VAL 495 HA 0.00 0.12 0.87 -0.75 4.13 4.37 1dtdA1 VAL 495 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1dtdA1 VAL 495 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.61 1dtdA1 VAL 495 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 1dtdA1 GLY 496 H 0.01 0.54 0.04 -0.55 8.43 8.47 1dtdA1 GLY 496 HA2 0.07 -0.33 0.13 -0.51 4.01 3.37 1dtdA1 GLY 496 HA3 0.29 0.25 0.16 -0.51 4.01 4.19 1dtdA1 VAL 497 H 0.08 -0.07 0.13 -0.55 8.24 7.83 1dtdA1 VAL 497 HA 0.19 0.27 0.70 -0.75 4.13 4.54 1dtdA1 VAL 497 HB 0.02 -0.20 -0.01 -0.04 2.12 1.90 1dtdA1 VAL 497 HG13 -0.08 0.02 -0.44 -0.04 0.97 0.43 1dtdA1 VAL 497 HG23 0.08 -0.01 -0.25 -0.04 0.95 0.73 1dtdA1 ASP 498 H 0.03 0.77 0.09 -0.55 8.40 8.74 1dtdA1 ASP 498 HA 0.11 0.08 0.68 -0.75 4.63 4.75 1dtdA1 ASP 498 HB2 0.01 0.20 0.03 -0.04 2.71 2.91 1dtdA1 ASP 498 HB3 0.06 0.14 -0.06 -0.04 2.70 2.80 1dtdA1 PRO 499 HA 0.09 0.03 0.32 -0.51 4.44 4.38 1dtdA1 PRO 499 HB2 0.17 0.01 0.06 -0.04 2.28 2.48 1dtdA1 PRO 499 HB3 0.09 -0.09 0.13 -0.04 2.02 2.11 1dtdA1 PRO 499 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1dtdA1 PRO 499 HG3 0.14 0.12 0.16 -0.04 2.03 2.41 1dtdA1 PRO 499 HD2 0.31 0.13 0.30 -0.04 3.68 4.38 1dtdA1 PRO 499 HD3 0.15 0.20 0.44 -0.04 3.65 4.40 1dtdA1 ASN 500 H 0.36 0.16 -0.40 -0.55 8.53 8.10 1dtdA1 ASN 500 HA 0.49 0.14 0.77 -0.75 4.76 5.40 1dtdA1 ASN 500 HB2 0.15 -0.04 -0.06 -0.04 2.88 2.90 1dtdA1 ASN 500 HB3 0.42 0.10 0.01 -0.04 2.79 3.28 1dtdA1 ASN 500 HD21 0.06 -0.09 0.00 -0.04 7.03 6.97 1dtdA1 ASN 500 HD22 0.20 0.11 -0.02 -0.04 7.74 7.99 1dtdA1 ARG 501 H 0.25 0.42 -0.39 -0.55 8.46 8.18 1dtdA1 ARG 501 HA 0.20 0.20 0.47 -0.75 4.34 4.46 1dtdA1 ARG 501 HB2 0.08 0.06 -0.08 -0.04 1.90 1.93 1dtdA1 ARG 501 HB3 0.06 -0.01 0.18 -0.04 1.80 1.99 1dtdA1 ARG 501 HG2 0.13 -0.20 -0.35 -0.04 1.67 1.21 1dtdA1 ARG 501 HG3 0.05 0.07 0.02 -0.04 1.67 1.77 1dtdA1 ARG 501 HD2 0.06 0.13 -0.06 -0.04 3.22 3.31 1dtdA1 ARG 501 HD3 0.13 0.05 -0.17 -0.04 3.22 3.19 1dtdA1 ASN 502 H 0.34 0.13 -0.06 -0.55 8.53 8.39 1dtdA1 ASN 502 HA 0.34 0.33 0.80 -0.75 4.76 5.48 1dtdA1 ASN 502 HB2 0.04 0.11 0.02 -0.04 2.88 3.01 1dtdA1 ASN 502 HB3 -0.17 0.01 0.11 -0.04 2.79 2.70 1dtdA1 ASN 502 HD21 -0.04 -0.12 0.15 -0.04 7.03 6.98 1dtdA1 ASN 502 HD22 0.13 0.69 0.15 -0.04 7.74 8.67 1dtdA1 TRP 503 H 0.53 0.63 -0.10 -0.55 7.97 8.48 1dtdA1 TRP 503 HA -0.15 0.08 0.59 -0.75 4.62 4.38 1dtdA1 TRP 503 HB2 0.09 0.04 -0.52 -0.04 3.23 2.80 1dtdA1 TRP 503 HB3 -0.07 -0.01 -0.18 -0.04 3.23 2.93 1dtdA1 TRP 503 HD1 0.08 0.10 0.03 -0.04 7.22 7.39 1dtdA1 TRP 503 HE1 0.08 0.13 0.05 -0.04 10.20 10.42 1dtdA1 TRP 503 HE3 -0.84 0.03 -0.08 -0.04 7.59 6.66 1dtdA1 TRP 503 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 1dtdA1 TRP 503 HZ3 -0.66 0.07 -0.09 -0.04 7.13 6.41 1dtdA1 TRP 503 HH2 0.05 0.03 -0.06 -0.04 7.19 7.17 1dtdA1 ASP 504 H 0.00 0.19 0.05 -0.55 8.40 8.10 1dtdA1 ASP 504 HA 0.09 0.06 0.30 -0.75 4.63 4.32 1dtdA1 ASP 504 HB2 -0.04 0.01 0.09 -0.04 2.71 2.73 1dtdA1 ASP 504 HB3 0.27 0.06 0.21 -0.04 2.70 3.20 1dtdA1 ALA 505 H 0.18 0.49 -0.10 -0.55 8.40 8.43 1dtdA1 ALA 505 HA -0.05 0.17 0.68 -0.75 4.34 4.39 1dtdA1 ALA 505 HB3 0.18 0.02 -0.22 -0.04 1.41 1.35 1dtdA1 GLY 506 H -0.28 0.24 0.07 -0.55 8.43 7.91 1dtdA1 GLY 506 HA2 -0.21 0.12 0.30 -0.51 4.01 3.71 1dtdA1 GLY 506 HA3 -0.39 0.01 0.36 -0.51 4.01 3.48 1dtdA1 PHE 507 H 0.11 -0.02 -0.24 -0.55 8.34 7.63 1dtdA1 PHE 507 HA -0.05 0.10 0.23 -0.75 4.62 4.15 1dtdA1 PHE 507 HB2 -0.04 -0.04 -0.01 -0.04 3.15 3.02 1dtdA1 PHE 507 HB3 -0.08 -0.02 -0.00 -0.04 3.06 2.92 1dtdA1 PHE 507 HD2 -0.11 0.04 -0.22 -0.04 7.28 6.95 1dtdA1 PHE 507 HE2 -0.17 0.13 -0.15 -0.04 7.38 7.15 1dtdA1 PHE 507 HZ -0.12 0.19 -0.54 -0.04 7.32 6.81 1dtdA1 GLY 508 H -0.80 0.21 0.09 -0.55 8.43 7.38 1dtdA1 GLY 508 HA2 -0.73 0.01 0.27 -0.51 4.01 3.04 1dtdA1 GLY 508 HA3 -0.44 0.07 0.44 -0.51 4.01 3.57 1dtdA1 GLY 509 H -0.11 0.32 -0.20 -0.55 8.43 7.89 1dtdA1 GLY 509 HA2 -0.02 0.07 0.45 -0.51 4.01 4.00 1dtdA1 GLY 509 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 1dtdA1 PRO 510 HA 0.00 0.02 0.44 -0.51 4.44 4.40 1dtdA1 PRO 510 HB2 0.03 0.01 0.02 -0.04 2.28 2.29 1dtdA1 PRO 510 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1dtdA1 PRO 510 HG2 0.03 0.05 0.11 -0.04 2.03 2.17 1dtdA1 PRO 510 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1dtdA1 PRO 510 HD2 0.05 0.13 0.23 -0.04 3.68 4.04 1dtdA1 PRO 510 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1dtdA1 GLY 511 H -0.02 0.13 0.15 -0.55 8.43 8.15 1dtdA1 GLY 511 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.71 1dtdA1 GLY 511 HA3 -0.01 0.21 0.36 -0.51 4.01 4.06 1dtdA1 ALA 512 H -0.00 0.36 -0.12 -0.55 8.40 8.08 1dtdA1 ALA 512 HA -0.01 0.19 0.85 -0.75 4.34 4.62 1dtdA1 ALA 512 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 1dtdA1 SER 513 H -0.05 0.49 -0.01 -0.55 8.46 8.34 1dtdA1 SER 513 HA -0.03 0.24 0.94 -0.75 4.49 4.88 1dtdA1 SER 513 HB2 -0.04 0.05 -0.12 -0.04 3.95 3.80 1dtdA1 SER 513 HB3 -0.02 -0.03 -0.18 -0.04 3.93 3.66 1dtdA1 SER 514 H -0.03 0.18 0.15 -0.55 8.46 8.22 1dtdA1 SER 514 HA -0.25 0.18 0.75 -0.75 4.49 4.41 1dtdA1 SER 514 HB2 0.03 -0.01 0.09 -0.04 3.95 4.02 1dtdA1 SER 514 HB3 0.09 0.03 0.14 -0.04 3.93 4.16 1dtdA1 ASN 515 H -0.05 -0.01 -0.15 -0.55 8.53 7.77 1dtdA1 ASN 515 HA -0.14 0.23 0.60 -0.75 4.76 4.70 1dtdA1 ASN 515 HB2 -0.06 0.08 0.05 -0.04 2.88 2.90 1dtdA1 ASN 515 HB3 -0.07 -0.06 0.11 -0.04 2.79 2.73 1dtdA1 ASN 515 HD21 -0.05 0.07 -0.10 -0.04 7.03 6.91 1dtdA1 ASN 515 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 1dtdA1 PRO 516 HA -1.38 0.10 0.21 -0.51 4.44 2.86 1dtdA1 PRO 516 HB2 -0.26 -0.03 -0.08 -0.04 2.28 1.86 1dtdA1 PRO 516 HB3 -0.51 0.04 -0.03 -0.04 2.02 1.49 1dtdA1 PRO 516 HG2 -0.22 0.04 0.03 -0.04 2.03 1.83 1dtdA1 PRO 516 HG3 -0.53 0.07 0.01 -0.04 2.03 1.54 1dtdA1 PRO 516 HD2 -0.20 0.05 0.19 -0.04 3.68 3.68 1dtdA1 PRO 516 HD3 -0.25 0.45 0.39 -0.04 3.65 4.19 1dtdA1 CYS 517 H -0.16 0.03 -0.35 -0.55 8.50 7.47 1dtdA1 CYS 517 HA -0.05 0.15 0.59 -0.75 4.58 4.52 1dtdA1 CYS 517 HB2 -0.06 -0.03 -0.03 -0.04 2.97 2.81 1dtdA1 CYS 517 HB3 -0.03 0.03 0.06 -0.04 2.97 3.00 1dtdA1 SER 518 H -0.10 0.36 -0.29 -0.55 8.46 7.88 1dtdA1 SER 518 HA -0.06 0.11 0.65 -0.75 4.49 4.44 1dtdA1 SER 518 HB2 -0.03 0.13 0.02 -0.04 3.95 4.03 1dtdA1 SER 518 HB3 -0.05 -0.13 0.00 -0.04 3.93 3.71 1dtdA1 ASP 519 H -0.08 0.16 0.15 -0.55 8.40 8.08 1dtdA1 ASP 519 HA -0.19 0.14 0.38 -0.75 4.63 4.20 1dtdA1 ASP 519 HB2 -0.10 -0.01 0.11 -0.04 2.71 2.67 1dtdA1 ASP 519 HB3 -0.15 0.02 -0.00 -0.04 2.70 2.52 1dtdA1 SER 520 H -0.05 -0.00 -0.30 -0.55 8.46 7.56 1dtdA1 SER 520 HA -0.02 0.21 0.81 -0.75 4.49 4.74 1dtdA1 SER 520 HB2 -0.04 0.19 0.19 -0.04 3.95 4.25 1dtdA1 SER 520 HB3 -0.08 0.01 -0.03 -0.04 3.93 3.79 1dtdA1 TYR 521 H 0.07 0.37 -0.37 -0.55 8.29 7.81 1dtdA1 TYR 521 HA -0.21 0.17 0.42 -0.75 4.56 4.19 1dtdA1 TYR 521 HB2 -0.11 0.19 0.01 -0.04 3.06 3.11 1dtdA1 TYR 521 HB3 -0.07 0.01 0.07 -0.04 2.98 2.95 1dtdA1 TYR 521 HD2 -0.18 0.22 -0.15 -0.04 7.15 6.99 1dtdA1 TYR 521 HE2 -0.08 0.07 -0.16 -0.04 6.85 6.64 1dtdA1 HIS 522 H -0.76 0.47 0.26 -0.55 8.41 7.83 1dtdA1 HIS 522 HA -0.17 0.08 0.33 -0.75 4.63 4.12 1dtdA1 HIS 522 HB2 -0.52 0.03 0.06 -0.04 3.26 2.79 1dtdA1 HIS 522 HB3 -0.32 0.00 0.10 -0.04 3.20 2.94 1dtdA1 HIS 522 HD2 -0.25 -0.02 -0.25 -0.04 6.97 6.40 1dtdA1 HIS 522 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.69 1dtdA1 GLY 523 H -2.37 0.02 -0.22 -0.55 8.43 5.31 1dtdA1 GLY 523 HA2 -0.49 -0.00 0.21 -0.51 4.01 3.22 1dtdA1 GLY 523 HA3 -0.14 0.11 0.53 -0.51 4.01 4.00 1dtdA1 PRO 524 HA 0.21 0.11 0.36 -0.51 4.44 4.60 1dtdA1 PRO 524 HB2 0.06 0.07 -0.03 -0.04 2.28 2.34 1dtdA1 PRO 524 HB3 0.12 0.01 0.07 -0.04 2.02 2.18 1dtdA1 PRO 524 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1dtdA1 PRO 524 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 1dtdA1 PRO 524 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1dtdA1 PRO 524 HD3 0.16 0.08 0.10 -0.04 3.65 3.95 1dtdA1 SER 525 H 0.00 0.19 -0.11 -0.55 8.46 7.99 1dtdA1 SER 525 HA -0.32 0.11 0.43 -0.75 4.49 3.96 1dtdA1 SER 525 HB2 -0.22 -0.01 0.05 -0.04 3.95 3.73 1dtdA1 SER 525 HB3 -0.08 0.12 -0.18 -0.04 3.93 3.75 1dtdA1 ALA 526 H -0.96 0.12 0.04 -0.55 8.40 7.05 1dtdA1 ALA 526 HA -0.62 0.16 0.36 -0.75 4.34 3.49 1dtdA1 ALA 526 HB3 -0.50 -0.01 -0.05 -0.04 1.41 0.81 1dtdA1 ASN 527 H -0.30 0.75 0.37 -0.55 8.53 8.80 1dtdA1 ASN 527 HA -0.38 -0.08 0.33 -0.75 4.76 3.88 1dtdA1 ASN 527 HB2 -0.24 0.24 0.01 -0.04 2.88 2.85 1dtdA1 ASN 527 HB3 -0.29 -0.06 0.16 -0.04 2.79 2.56 1dtdA1 ASN 527 HD21 -0.28 -0.03 -0.06 -0.04 7.03 6.61 1dtdA1 ASN 527 HD22 -0.21 0.09 -0.12 -0.04 7.74 7.46 1dtdA1 SER 528 H -0.17 0.40 -0.22 -0.55 8.46 7.93 1dtdA1 SER 528 HA -0.09 0.12 0.36 -0.75 4.49 4.13 1dtdA1 SER 528 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 1dtdA1 SER 528 HB3 -0.07 0.06 0.08 -0.04 3.93 3.96 1dtdA1 GLU 529 H -0.13 0.07 -0.20 -0.55 8.60 7.79 1dtdA1 GLU 529 HA -0.01 0.10 0.55 -0.75 4.29 4.17 1dtdA1 GLU 529 HB2 -0.11 -0.03 0.15 -0.04 2.09 2.06 1dtdA1 GLU 529 HB3 -0.02 -0.11 0.11 -0.04 1.99 1.92 1dtdA1 GLU 529 HG2 -0.05 0.09 -0.01 -0.04 2.34 2.33 1dtdA1 GLU 529 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1dtdA1 VAL 530 H 0.05 0.16 0.24 -0.55 8.24 8.14 1dtdA1 VAL 530 HA -0.05 0.16 0.37 -0.75 4.13 3.86 1dtdA1 VAL 530 HB 0.01 0.13 0.09 -0.04 2.12 2.30 1dtdA1 VAL 530 HG13 0.02 0.04 0.08 -0.04 0.97 1.07 1dtdA1 VAL 530 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.96 1dtdA1 GLU 531 H 0.01 -0.05 -0.18 -0.55 8.60 7.83 1dtdA1 GLU 531 HA 0.02 0.16 0.49 -0.75 4.29 4.20 1dtdA1 GLU 531 HB2 0.02 -0.12 0.11 -0.04 2.09 2.07 1dtdA1 GLU 531 HB3 0.06 0.23 0.07 -0.04 1.99 2.31 1dtdA1 GLU 531 HG2 0.09 0.09 0.19 -0.04 2.34 2.67 1dtdA1 GLU 531 HG3 0.07 0.08 0.08 -0.04 2.34 2.53 1dtdA1 VAL 532 H -0.15 0.05 -0.14 -0.55 8.24 7.45 1dtdA1 VAL 532 HA -0.40 0.08 0.58 -0.75 4.13 3.63 1dtdA1 VAL 532 HB -0.42 0.04 0.16 -0.04 2.12 1.86 1dtdA1 VAL 532 HG13 -1.52 0.02 -0.15 -0.04 0.97 -0.73 1dtdA1 VAL 532 HG23 -0.30 -0.00 0.07 -0.04 0.95 0.68 1dtdA1 LYS 533 H -0.25 0.59 0.00 -0.55 8.42 8.20 1dtdA1 LYS 533 HA -0.32 -0.01 0.43 -0.75 4.32 3.66 1dtdA1 LYS 533 HB2 -0.17 0.16 0.06 -0.04 1.87 1.87 1dtdA1 LYS 533 HB3 -0.12 0.04 0.01 -0.04 1.79 1.68 1dtdA1 LYS 533 HG2 -0.19 -0.03 0.07 -0.04 1.46 1.28 1dtdA1 LYS 533 HG3 -0.12 0.06 0.01 -0.04 1.46 1.37 1dtdA1 LYS 533 HD2 -0.08 0.02 -0.08 -0.04 1.69 1.51 1dtdA1 LYS 533 HD3 -0.13 -0.10 0.03 -0.04 1.68 1.44 1dtdA1 LYS 533 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1dtdA1 LYS 533 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.88 1dtdA1 SER 534 H -0.11 0.46 -0.32 -0.55 8.46 7.95 1dtdA1 SER 534 HA -0.03 0.07 0.46 -0.75 4.49 4.23 1dtdA1 SER 534 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 1dtdA1 SER 534 HB3 0.01 0.04 -0.11 -0.04 3.93 3.83 1dtdA1 ILE 535 H -0.11 0.33 -0.21 -0.55 8.25 7.70 1dtdA1 ILE 535 HA -0.07 0.06 0.47 -0.75 4.18 3.89 1dtdA1 ILE 535 HB -0.05 0.06 0.17 -0.04 1.89 2.02 1dtdA1 ILE 535 HG12 0.29 -0.02 -0.02 -0.04 1.49 1.70 1dtdA1 ILE 535 HG13 0.10 0.15 0.08 -0.04 1.21 1.51 1dtdA1 ILE 535 HG23 -0.22 -0.02 -0.12 -0.04 0.93 0.53 1dtdA1 ILE 535 HD13 0.41 -0.04 -0.02 -0.04 0.88 1.18 1dtdA1 VAL 536 H -0.38 0.52 0.02 -0.55 8.24 7.86 1dtdA1 VAL 536 HA -0.38 -0.01 0.43 -0.75 4.13 3.43 1dtdA1 VAL 536 HB -0.40 0.10 0.13 -0.04 2.12 1.91 1dtdA1 VAL 536 HG13 -0.37 -0.00 -0.12 -0.04 0.97 0.44 1dtdA1 VAL 536 HG23 -1.04 0.01 0.00 -0.04 0.95 -0.12 1dtdA1 ASP 537 H -0.13 0.66 -0.15 -0.55 8.40 8.23 1dtdA1 ASP 537 HA -0.05 0.00 0.51 -0.75 4.63 4.34 1dtdA1 ASP 537 HB2 -0.02 0.14 0.16 -0.04 2.71 2.95 1dtdA1 ASP 537 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1dtdA1 PHE 538 H 0.09 0.44 -0.16 -0.55 8.34 8.17 1dtdA1 PHE 538 HA -0.02 0.04 0.46 -0.75 4.62 4.35 1dtdA1 PHE 538 HB2 -0.02 0.07 0.15 -0.04 3.15 3.30 1dtdA1 PHE 538 HB3 -0.15 0.05 0.18 -0.04 3.06 3.10 1dtdA1 PHE 538 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 1dtdA1 PHE 538 HE2 -0.28 -0.00 -0.10 -0.04 7.38 6.97 1dtdA1 PHE 538 HZ -0.97 0.03 -0.10 -0.04 7.32 6.24 1dtdA1 ILE 539 H -0.02 0.59 -0.04 -0.55 8.25 8.23 1dtdA1 ILE 539 HA -0.18 -0.01 0.47 -0.75 4.18 3.70 1dtdA1 ILE 539 HB 0.12 0.07 0.13 -0.04 1.89 2.17 1dtdA1 ILE 539 HG12 -0.21 0.24 0.08 -0.04 1.49 1.56 1dtdA1 ILE 539 HG13 0.09 -0.10 -0.06 -0.04 1.21 1.10 1dtdA1 ILE 539 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.91 1dtdA1 ILE 539 HD13 -0.30 -0.02 -0.04 -0.04 0.88 0.48 1dtdA1 LYS 540 H -0.02 0.56 -0.13 -0.55 8.42 8.28 1dtdA1 LYS 540 HA 0.11 0.04 0.46 -0.75 4.32 4.18 1dtdA1 SER 541 H -0.06 0.55 -0.13 -0.55 8.46 8.28 1dtdA1 SER 541 HA -0.02 0.02 0.44 -0.75 4.49 4.17 1dtdA1 SER 541 HB2 -0.07 0.11 0.15 -0.04 3.95 4.10 1dtdA1 SER 541 HB3 -0.05 -0.05 -0.06 -0.04 3.93 3.73 1dtdA1 HIS 542 H -0.21 0.51 -0.18 -0.55 8.41 7.99 1dtdA1 HIS 542 HA -0.21 0.02 0.53 -0.75 4.63 4.22 1dtdA1 HIS 542 HB2 -0.87 0.05 0.09 -0.04 3.26 2.49 1dtdA1 HIS 542 HB3 -0.30 0.01 0.14 -0.04 3.20 3.01 1dtdA1 HIS 542 HD2 -0.21 -0.01 -0.03 -0.04 6.97 6.67 1dtdA1 HIS 542 HE1 0.13 0.16 -0.13 -0.04 7.75 7.86 1dtdA1 GLY 543 H 0.08 0.45 -0.03 -0.55 8.43 8.39 1dtdA1 GLY 543 HA2 0.10 0.05 0.32 -0.51 4.01 3.96 1dtdA1 GLY 543 HA3 -0.00 0.11 0.17 -0.51 4.01 3.77 1dtdA1 LYS 544 H 0.48 0.09 -0.36 -0.55 8.42 8.07 1dtdA1 LYS 544 HA 0.07 0.26 0.90 -0.75 4.32 4.80 1dtdA1 LYS 544 HB2 0.15 0.06 0.02 -0.04 1.87 2.06 1dtdA1 LYS 544 HB3 0.11 -0.07 0.20 -0.04 1.79 1.98 1dtdA1 LYS 544 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.37 1dtdA1 LYS 544 HG3 -0.06 0.06 -0.21 -0.04 1.46 1.21 1dtdA1 LYS 544 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.49 1dtdA1 LYS 544 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 1dtdA1 LYS 544 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 1dtdA1 LYS 544 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1dtdA1 VAL 545 H 0.20 0.11 -0.12 -0.55 8.24 7.88 1dtdA1 VAL 545 HA 0.15 0.09 0.72 -0.75 4.13 4.33 1dtdA1 VAL 545 HB 0.17 0.01 0.07 -0.04 2.12 2.33 1dtdA1 VAL 545 HG13 0.29 -0.03 -0.13 -0.04 0.97 1.06 1dtdA1 VAL 545 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.78 1dtdA1 LYS 546 H 0.19 0.68 0.44 -0.55 8.42 9.17 1dtdA1 LYS 546 HA 0.14 0.19 0.97 -0.75 4.32 4.86 1dtdA1 LYS 546 HB2 0.16 0.05 0.04 -0.04 1.87 2.08 1dtdA1 LYS 546 HB3 0.11 -0.05 0.13 -0.04 1.79 1.94 1dtdA1 LYS 546 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 1dtdA1 LYS 546 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 1dtdA1 LYS 546 HD2 -1.05 -0.05 0.06 -0.04 1.69 0.60 1dtdA1 LYS 546 HD3 -0.35 0.04 -0.11 -0.04 1.68 1.22 1dtdA1 LYS 546 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.76 1dtdA1 LYS 546 HE3 -0.20 0.03 0.03 -0.04 2.99 2.82 1dtdA1 ALA 547 H 0.30 0.29 0.28 -0.55 8.40 8.74 1dtdA1 ALA 547 HA 0.43 0.22 0.67 -0.75 4.34 4.90 1dtdA1 ALA 547 HB3 0.35 -0.00 0.06 -0.04 1.41 1.78 1dtdA1 PHE 548 H 0.47 0.74 0.29 -0.55 8.34 9.29 1dtdA1 PHE 548 HA 0.46 0.17 0.71 -0.75 4.62 5.21 1dtdA1 PHE 548 HB2 0.24 0.07 -0.10 -0.04 3.15 3.32 1dtdA1 PHE 548 HB3 0.21 -0.05 0.11 -0.04 3.06 3.30 1dtdA1 PHE 548 HD2 0.15 0.02 -0.22 -0.04 7.28 7.19 1dtdA1 PHE 548 HE2 -0.09 -0.05 -0.18 -0.04 7.38 7.02 1dtdA1 PHE 548 HZ -0.08 -0.06 -0.13 -0.04 7.32 7.01 1dtdA1 ILE 549 H 0.17 0.70 0.28 -0.55 8.25 8.85 1dtdA1 ILE 549 HA 0.42 0.32 1.16 -0.75 4.18 5.33 1dtdA1 ILE 549 HB 0.16 -0.02 0.16 -0.04 1.89 2.15 1dtdA1 ILE 549 HG12 0.42 0.01 -0.13 -0.04 1.49 1.74 1dtdA1 ILE 549 HG13 0.33 -0.08 -0.37 -0.04 1.21 1.05 1dtdA1 ILE 549 HG23 0.37 -0.01 -0.10 -0.04 0.93 1.14 1dtdA1 ILE 549 HD13 0.17 0.01 -0.10 -0.04 0.88 0.91 1dtdA1 ILE 550 H 0.38 0.55 0.40 -0.55 8.25 9.02 1dtdA1 ILE 550 HA 0.16 0.22 1.11 -0.75 4.18 4.91 1dtdA1 ILE 550 HB 0.40 -0.00 -0.11 -0.04 1.89 2.13 1dtdA1 ILE 550 HG12 0.37 -0.02 -0.26 -0.04 1.49 1.54 1dtdA1 ILE 550 HG13 0.16 0.09 0.02 -0.04 1.21 1.44 1dtdA1 ILE 550 HG23 0.37 0.01 0.03 -0.04 0.93 1.29 1dtdA1 ILE 550 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.83 1dtdA1 LEU 551 H 0.09 0.60 0.36 -0.55 8.37 8.87 1dtdA1 LEU 551 HA 0.27 0.16 1.12 -0.75 4.35 5.15 1dtdA1 LEU 551 HB2 0.06 -0.14 0.24 -0.04 1.64 1.77 1dtdA1 LEU 551 HB3 0.11 0.01 0.06 -0.04 1.64 1.78 1dtdA1 LEU 551 HG 0.01 0.16 0.00 -0.04 1.64 1.77 1dtdA1 LEU 551 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.82 1dtdA1 LEU 551 HD23 -0.12 0.00 -0.18 -0.04 0.89 0.55 1dtdA1 HIS 552 H 0.37 0.75 0.41 -0.55 8.41 9.39 1dtdA1 HIS 552 HA 0.21 0.04 0.84 -0.75 4.63 4.96 1dtdA1 HIS 552 HB2 0.17 0.14 0.16 -0.04 3.26 3.69 1dtdA1 HIS 552 HB3 0.22 0.05 0.20 -0.04 3.20 3.62 1dtdA1 HIS 552 HD2 0.18 0.07 -0.38 -0.04 6.97 6.79 1dtdA1 HIS 552 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.64 1dtdA1 SER 553 H 0.35 0.21 0.21 -0.55 8.46 8.68 1dtdA1 SER 553 HA 0.25 0.06 0.58 -0.75 4.49 4.63 1dtdA1 SER 553 HB2 0.27 0.21 0.00 -0.04 3.95 4.39 1dtdA1 SER 553 HB3 0.26 -0.06 -0.01 -0.04 3.93 4.08 1dtdA1 TYR 554 H 0.15 0.02 0.02 -0.55 8.29 7.93 1dtdA1 TYR 554 HA 0.06 0.05 0.25 -0.75 4.56 4.17 1dtdA1 TYR 554 HB2 -0.05 -0.09 0.26 -0.04 3.06 3.14 1dtdA1 TYR 554 HB3 -0.05 0.09 0.08 -0.04 2.98 3.06 1dtdA1 TYR 554 HD2 -0.48 0.11 -0.22 -0.04 7.15 6.52 1dtdA1 TYR 554 HE2 -0.62 0.07 -0.17 -0.04 6.85 6.09 1dtdA1 SER 555 H 0.11 0.42 0.17 -0.55 8.46 8.62 1dtdA1 SER 555 HA 0.05 -0.02 0.35 -0.75 4.49 4.10 1dtdA1 SER 555 HB2 -0.15 -0.04 -0.04 -0.04 3.95 3.67 1dtdA1 SER 555 HB3 -0.13 0.02 -0.00 -0.04 3.93 3.78 1dtdA1 GLN 556 H -0.12 0.27 -0.07 -0.55 8.47 8.01 1dtdA1 GLN 556 HA -0.95 0.11 0.36 -0.75 4.36 3.11 1dtdA1 GLN 556 HB2 -0.22 0.15 -0.13 -0.04 2.15 1.90 1dtdA1 GLN 556 HB3 -0.59 0.13 0.19 -0.04 2.02 1.71 1dtdA1 GLN 556 HG2 -0.21 -0.04 -0.19 -0.04 2.40 1.92 1dtdA1 GLN 556 HG3 -0.09 -0.04 -0.34 -0.04 2.39 1.87 1dtdA1 GLN 556 HE21 0.03 -0.11 -0.01 -0.04 6.97 6.83 1dtdA1 GLN 556 HE22 -0.05 0.51 0.05 -0.04 7.69 8.16 1dtdA1 LEU 557 H -0.21 0.28 0.22 -0.55 8.37 8.11 1dtdA1 LEU 557 HA -0.09 0.30 1.04 -0.75 4.35 4.84 1dtdA1 LEU 557 HB2 -0.09 -0.16 -0.10 -0.04 1.64 1.26 1dtdA1 LEU 557 HB3 -0.09 0.05 -0.14 -0.04 1.64 1.42 1dtdA1 LEU 557 HG -0.14 -0.05 -0.56 -0.04 1.64 0.85 1dtdA1 LEU 557 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.54 1dtdA1 LEU 557 HD23 -0.10 0.03 -0.07 -0.04 0.89 0.71 1dtdA1 LEU 558 H 0.02 0.70 0.29 -0.55 8.37 8.84 1dtdA1 LEU 558 HA -0.18 0.17 0.93 -0.75 4.35 4.51 1dtdA1 LEU 558 HB2 -0.22 -0.02 -0.02 -0.04 1.64 1.35 1dtdA1 LEU 558 HB3 -0.07 0.02 0.13 -0.04 1.64 1.67 1dtdA1 LEU 558 HG -0.14 -0.03 -0.09 -0.04 1.64 1.34 1dtdA1 LEU 558 HD13 -0.93 0.01 -0.06 -0.04 0.93 -0.09 1dtdA1 LEU 558 HD23 -0.39 0.04 -0.02 -0.04 0.89 0.48 1dtdA1 MET 559 H -0.02 0.72 0.28 -0.55 8.47 8.90 1dtdA1 MET 559 HA -0.20 0.28 1.12 -0.75 4.52 4.97 1dtdA1 MET 559 HB2 -0.05 -0.07 -0.01 -0.04 2.15 1.97 1dtdA1 MET 559 HB3 -0.18 -0.04 0.01 -0.04 2.03 1.78 1dtdA1 MET 559 HG2 -0.17 0.16 -0.26 -0.04 2.63 2.32 1dtdA1 MET 559 HG3 -0.09 -0.10 -0.49 -0.04 2.56 1.84 1dtdA1 MET 559 HE3 -0.09 -0.01 -0.23 -0.04 2.10 1.72 1dtdA1 PHE 560 H -0.67 0.33 0.24 -0.55 8.34 7.68 1dtdA1 PHE 560 HA -0.20 0.25 0.86 -0.75 4.62 4.78 1dtdA1 PHE 560 HB2 -0.42 0.06 0.21 -0.04 3.15 2.96 1dtdA1 PHE 560 HB3 -0.37 0.07 -0.00 -0.04 3.06 2.72 1dtdA1 PHE 560 HD2 -0.14 0.09 -0.18 -0.04 7.28 7.00 1dtdA1 PHE 560 HE2 -0.20 0.00 -0.08 -0.04 7.38 7.06 1dtdA1 PHE 560 HZ -0.64 0.03 -0.05 -0.04 7.32 6.62 1dtdA1 PRO 561 HA -0.14 -0.10 0.36 -0.51 4.44 4.05 1dtdA1 PRO 561 HB2 -0.97 -0.02 -0.24 -0.04 2.28 1.01 1dtdA1 PRO 561 HB3 -0.33 -0.09 -0.01 -0.04 2.02 1.56 1dtdA1 PRO 561 HG2 -0.43 0.12 0.07 -0.04 2.03 1.75 1dtdA1 PRO 561 HG3 -0.13 0.01 -0.10 -0.04 2.03 1.77 1dtdA1 PRO 561 HD2 -0.30 0.10 0.20 -0.04 3.68 3.63 1dtdA1 PRO 561 HD3 -0.18 0.50 0.28 -0.04 3.65 4.21 1dtdA1 TYR 562 H -0.69 0.12 0.13 -0.55 8.29 7.29 1dtdA1 TYR 562 HA -0.10 -0.18 0.54 -0.75 4.56 4.07 1dtdA1 TYR 562 HB2 -0.25 0.33 0.16 -0.04 3.06 3.26 1dtdA1 TYR 562 HB3 -0.48 -0.28 0.09 -0.04 2.98 2.27 1dtdA1 TYR 562 HD2 -0.09 0.02 0.04 -0.04 7.15 7.07 1dtdA1 TYR 562 HE2 0.10 0.05 -0.03 -0.04 6.85 6.93 1dtdA1 GLY 563 H 0.15 0.06 0.20 -0.55 8.43 8.29 1dtdA1 GLY 563 HA2 0.03 0.18 0.79 -0.51 4.01 4.50 1dtdA1 GLY 563 HA3 0.09 0.14 0.37 -0.51 4.01 4.10 1dtdA1 TYR 564 H 0.18 -0.04 0.11 -0.55 8.29 7.99 1dtdA1 TYR 564 HA 0.03 0.17 0.30 -0.75 4.56 4.31 1dtdA1 TYR 564 HB2 0.00 0.09 0.15 -0.04 3.06 3.26 1dtdA1 TYR 564 HB3 0.04 -0.06 0.14 -0.04 2.98 3.06 1dtdA1 TYR 564 HD2 0.00 -0.03 -0.05 -0.04 7.15 7.04 1dtdA1 TYR 564 HE2 -0.12 0.04 -0.04 -0.04 6.85 6.69 1dtdA1 LYS 565 H -0.27 0.12 -0.31 -0.55 8.42 7.40 1dtdA1 LYS 565 HA -0.07 0.20 0.64 -0.75 4.32 4.33 1dtdA1 LYS 565 HB2 -0.14 -0.04 0.08 -0.04 1.87 1.73 1dtdA1 LYS 565 HB3 -0.18 0.14 -0.15 -0.04 1.79 1.56 1dtdA1 LYS 565 HG2 -1.39 -0.13 -0.11 -0.04 1.46 -0.21 1dtdA1 LYS 565 HG3 -0.37 0.03 -0.16 -0.04 1.46 0.92 1dtdA1 LYS 565 HD2 -0.19 0.01 -0.06 -0.04 1.69 1.41 1dtdA1 LYS 565 HD3 -0.20 0.05 -0.07 -0.04 1.68 1.42 1dtdA1 LYS 565 HE2 -0.85 -0.03 -0.06 -0.04 2.99 2.01 1dtdA1 LYS 565 HE3 -0.70 -0.01 -0.09 -0.04 2.99 2.15 1dtdA1 CYS 566 H -0.05 0.16 0.08 -0.55 8.50 8.15 1dtdA1 CYS 566 HA -0.02 0.20 0.61 -0.75 4.58 4.62 1dtdA1 CYS 566 HB2 -0.02 -0.03 0.04 -0.04 2.97 2.93 1dtdA1 CYS 566 HB3 -0.02 0.03 0.06 -0.04 2.97 2.99 1dtdA1 THR 567 H -0.04 -0.04 -0.25 -0.55 8.28 7.40 1dtdA1 THR 567 HA -0.04 0.12 0.37 -0.75 4.39 4.09 1dtdA1 THR 567 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1dtdA1 THR 567 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 1dtdA1 LYS 568 H -0.06 0.11 0.14 -0.55 8.42 8.05 1dtdA1 LYS 568 HA 0.02 0.10 0.57 -0.75 4.32 4.25 1dtdA1 LYS 568 HB2 -0.14 -0.03 0.14 -0.04 1.87 1.81 1dtdA1 LYS 568 HB3 -0.20 0.06 -0.01 -0.04 1.79 1.61 1dtdA1 LYS 568 HG2 -0.61 0.04 0.02 -0.04 1.46 0.87 1dtdA1 LYS 568 HG3 -0.28 -0.02 0.07 -0.04 1.46 1.19 1dtdA1 LYS 568 HD2 -0.36 -0.00 0.02 -0.04 1.69 1.30 1dtdA1 LYS 568 HD3 -1.27 -0.02 -0.00 -0.04 1.68 0.34 1dtdA1 LYS 568 HE2 -0.28 -0.01 0.01 -0.04 2.99 2.68 1dtdA1 LYS 568 HE3 -0.38 0.00 -0.00 -0.04 2.99 2.57 1dtdA1 LEU 569 H 0.06 0.13 0.18 -0.55 8.37 8.20 1dtdA1 LEU 569 HA 0.08 0.12 0.39 -0.75 4.35 4.19 1dtdA1 LEU 569 HB2 -0.45 -0.01 0.11 -0.04 1.64 1.25 1dtdA1 LEU 569 HB3 -0.63 0.03 0.07 -0.04 1.64 1.07 1dtdA1 LEU 569 HG -0.35 -0.23 -0.19 -0.04 1.64 0.83 1dtdA1 LEU 569 HD13 -1.34 0.03 -0.08 -0.04 0.93 -0.49 1dtdA1 LEU 569 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.79 1dtdA1 ASP 570 H 0.11 0.16 0.14 -0.55 8.40 8.26 1dtdA1 ASP 570 HA 0.04 0.13 0.33 -0.75 4.63 4.38 1dtdA1 ASP 570 HB2 0.10 0.00 0.13 -0.04 2.71 2.90 1dtdA1 ASP 570 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 1dtdA1 ASP 571 H 0.02 0.09 -0.21 -0.55 8.40 7.76 1dtdA1 ASP 571 HA -0.03 0.20 0.69 -0.75 4.63 4.73 1dtdA1 ASP 571 HB2 -0.06 0.05 0.08 -0.04 2.71 2.74 1dtdA1 ASP 571 HB3 -0.11 -0.03 0.18 -0.04 2.70 2.69 1dtdA1 PHE 572 H 0.09 0.51 -0.52 -0.55 8.34 7.86 1dtdA1 PHE 572 HA -0.25 0.01 0.26 -0.75 4.62 3.89 1dtdA1 PHE 572 HB2 -0.05 0.14 0.05 -0.04 3.15 3.26 1dtdA1 PHE 572 HB3 -0.05 0.00 0.04 -0.04 3.06 3.01 1dtdA1 PHE 572 HD2 0.06 -0.03 -0.12 -0.04 7.28 7.15 1dtdA1 PHE 572 HE2 0.09 0.03 -0.02 -0.04 7.38 7.43 1dtdA1 PHE 572 HZ 0.09 0.04 -0.00 -0.04 7.32 7.41 1dtdA1 ASP 573 H 0.10 0.18 -0.10 -0.55 8.40 8.02 1dtdA1 ASP 573 HA -0.04 0.08 0.50 -0.75 4.63 4.42 1dtdA1 ASP 573 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 1dtdA1 ASP 573 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 1dtdA1 GLU 574 H -0.10 0.12 -0.22 -0.55 8.60 7.85 1dtdA1 GLU 574 HA -0.11 0.09 0.42 -0.75 4.29 3.93 1dtdA1 GLU 574 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.07 1dtdA1 GLU 574 HB3 -0.08 0.04 0.09 -0.04 1.99 2.01 1dtdA1 GLU 574 HG2 -0.03 -0.02 -0.24 -0.04 2.34 2.01 1dtdA1 GLU 574 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 1dtdA1 LEU 575 H -0.35 0.59 -0.02 -0.55 8.37 8.05 1dtdA1 LEU 575 HA -0.14 0.06 0.45 -0.75 4.35 3.97 1dtdA1 LEU 575 HB2 -1.13 0.01 0.07 -0.04 1.64 0.54 1dtdA1 LEU 575 HB3 -0.87 -0.02 0.05 -0.04 1.64 0.76 1dtdA1 LEU 575 HG -0.33 0.12 0.07 -0.04 1.64 1.45 1dtdA1 LEU 575 HD13 -0.45 0.02 0.08 -0.04 0.93 0.54 1dtdA1 LEU 575 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 1dtdA1 SER 576 H -0.76 0.62 -0.14 -0.55 8.46 7.63 1dtdA1 SER 576 HA -0.24 -0.01 0.40 -0.75 4.49 3.89 1dtdA1 SER 576 HB2 -0.84 -0.00 0.09 -0.04 3.95 3.16 1dtdA1 SER 576 HB3 -0.37 0.11 0.13 -0.04 3.93 3.76 1dtdA1 GLU 577 H -0.21 0.50 -0.16 -0.55 8.60 8.18 1dtdA1 GLU 577 HA -0.09 0.02 0.56 -0.75 4.29 4.02 1dtdA1 GLU 577 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.02 1dtdA1 GLU 577 HB3 -0.09 0.08 0.15 -0.04 1.99 2.09 1dtdA1 GLU 577 HG2 -0.15 0.15 0.23 -0.04 2.34 2.53 1dtdA1 GLU 577 HG3 -0.16 0.01 -0.13 -0.04 2.34 2.01 1dtdA1 VAL 578 H -0.21 0.59 -0.09 -0.55 8.24 7.98 1dtdA1 VAL 578 HA -0.25 0.03 0.40 -0.75 4.13 3.56 1dtdA1 VAL 578 HB -0.10 0.06 0.15 -0.04 2.12 2.19 1dtdA1 VAL 578 HG13 -0.38 -0.01 -0.11 -0.04 0.97 0.43 1dtdA1 VAL 578 HG23 -0.82 0.04 0.03 -0.04 0.95 0.15 1dtdA1 ALA 579 H -0.08 0.62 -0.17 -0.55 8.40 8.22 1dtdA1 ALA 579 HA -0.21 -0.00 0.42 -0.75 4.34 3.79 1dtdA1 ALA 579 HB3 0.16 0.01 0.01 -0.04 1.41 1.55 1dtdA1 GLN 580 H -0.06 0.62 -0.14 -0.55 8.47 8.34 1dtdA1 GLN 580 HA -0.03 0.01 0.59 -0.75 4.36 4.17 1dtdA1 GLN 580 HB2 -0.05 0.11 0.17 -0.04 2.15 2.34 1dtdA1 GLN 580 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.95 1dtdA1 GLN 580 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 1dtdA1 GLN 580 HG3 -0.02 0.31 0.11 -0.04 2.39 2.75 1dtdA1 GLN 580 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1dtdA1 GLN 580 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 1dtdA1 LYS 581 H -0.10 0.55 -0.19 -0.55 8.42 8.13 1dtdA1 LYS 581 HA -0.06 0.02 0.44 -0.75 4.32 3.95 1dtdA1 LYS 581 HB2 -0.07 0.05 0.10 -0.04 1.87 1.90 1dtdA1 LYS 581 HB3 -0.11 0.11 0.12 -0.04 1.79 1.86 1dtdA1 LYS 581 HG2 -0.06 -0.07 0.06 -0.04 1.46 1.34 1dtdA1 LYS 581 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 1dtdA1 LYS 581 HD2 -0.07 0.06 -0.07 -0.04 1.69 1.57 1dtdA1 LYS 581 HD3 -0.09 -0.02 -0.33 -0.04 1.68 1.19 1dtdA1 LYS 581 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1dtdA1 LYS 581 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 1dtdA1 ALA 582 H -0.15 0.55 -0.15 -0.55 8.40 8.10 1dtdA1 ALA 582 HA -0.12 0.03 0.47 -0.75 4.34 3.96 1dtdA1 ALA 582 HB3 -0.19 0.01 0.11 -0.04 1.41 1.31 1dtdA1 ALA 583 H -0.11 0.54 -0.23 -0.55 8.40 8.05 1dtdA1 ALA 583 HA -0.17 -0.04 0.28 -0.75 4.34 3.65 1dtdA1 ALA 583 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1dtdA1 GLN 584 H -0.06 0.52 -0.21 -0.55 8.47 8.18 1dtdA1 GLN 584 HA -0.03 -0.00 0.41 -0.75 4.36 3.98 1dtdA1 GLN 584 HB2 -0.05 0.23 0.19 -0.04 2.15 2.47 1dtdA1 GLN 584 HB3 -0.04 -0.06 -0.15 -0.04 2.02 1.73 1dtdA1 GLN 584 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.30 1dtdA1 GLN 584 HG3 -0.03 0.20 0.05 -0.04 2.39 2.57 1dtdA1 GLN 584 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1dtdA1 GLN 584 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 1dtdA1 SER 585 H -0.07 0.56 -0.13 -0.55 8.46 8.27 1dtdA1 SER 585 HA -0.06 0.01 0.46 -0.75 4.49 4.15 1dtdA1 SER 585 HB2 -0.10 0.08 -0.06 -0.04 3.95 3.82 1dtdA1 SER 585 HB3 -0.09 -0.07 0.02 -0.04 3.93 3.74 1dtdA1 LEU 586 H -0.10 0.62 -0.18 -0.55 8.37 8.16 1dtdA1 LEU 586 HA -0.08 0.06 0.39 -0.75 4.35 3.97 1dtdA1 LEU 586 HB2 -0.16 -0.01 0.09 -0.04 1.64 1.51 1dtdA1 LEU 586 HB3 -0.21 0.14 0.12 -0.04 1.64 1.65 1dtdA1 LEU 586 HG -0.11 0.04 -0.22 -0.04 1.64 1.30 1dtdA1 LEU 586 HD13 -0.61 -0.04 -0.11 -0.04 0.93 0.14 1dtdA1 LEU 586 HD23 -0.11 -0.02 -0.28 -0.04 0.89 0.44 1dtdA1 SER 587 H -0.06 0.55 -0.19 -0.55 8.46 8.21 1dtdA1 SER 587 HA 0.02 0.04 0.29 -0.75 4.49 4.09 1dtdA1 SER 587 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 1dtdA1 SER 587 HB3 -0.01 0.19 0.17 -0.04 3.93 4.23 1dtdA1 ARG 588 H -0.04 0.43 -0.32 -0.55 8.46 7.98 1dtdA1 ARG 588 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 1dtdA1 ARG 588 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.85 1dtdA1 ARG 588 HB3 -0.03 0.09 0.14 -0.04 1.80 1.95 1dtdA1 ARG 588 HG2 -0.05 0.60 0.14 -0.04 1.67 2.32 1dtdA1 ARG 588 HG3 -0.05 -0.08 -0.22 -0.04 1.67 1.28 1dtdA1 ARG 588 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.07 1dtdA1 ARG 588 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1dtdA1 LEU 589 H -0.08 0.35 -0.29 -0.55 8.37 7.80 1dtdA1 LEU 589 HA -0.17 0.13 0.69 -0.75 4.35 4.24 1dtdA1 LEU 589 HB2 -0.15 0.04 0.08 -0.04 1.64 1.57 1dtdA1 LEU 589 HB3 -0.29 -0.05 0.13 -0.04 1.64 1.39 1dtdA1 LEU 589 HG -1.31 -0.02 -0.20 -0.04 1.64 0.07 1dtdA1 LEU 589 HD13 -0.15 0.00 0.02 -0.04 0.93 0.77 1dtdA1 LEU 589 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 1dtdA1 HIS 590 H -0.05 0.13 0.10 -0.55 8.41 8.04 1dtdA1 HIS 590 HA 0.01 0.27 0.96 -0.75 4.63 5.12 1dtdA1 HIS 590 HB2 0.02 -0.05 0.06 -0.04 3.26 3.25 1dtdA1 HIS 590 HB3 0.02 -0.02 0.17 -0.04 3.20 3.33 1dtdA1 HIS 590 HD2 -0.01 0.06 0.03 -0.04 6.97 7.01 1dtdA1 HIS 590 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 1dtdA1 GLY 591 H 0.03 0.51 0.05 -0.55 8.43 8.48 1dtdA1 GLY 591 HA2 0.04 0.11 0.27 -0.51 4.01 3.91 1dtdA1 GLY 591 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 1dtdA1 THR 592 H 0.10 0.01 -0.20 -0.55 8.28 7.65 1dtdA1 THR 592 HA 0.10 0.06 0.37 -0.75 4.39 4.17 1dtdA1 THR 592 HB 0.16 -0.02 -0.05 -0.04 4.32 4.38 1dtdA1 THR 592 HG23 0.13 -0.02 -0.09 -0.04 1.22 1.21 1dtdA1 LYS 593 H 0.09 0.10 0.19 -0.55 8.42 8.24 1dtdA1 LYS 593 HA 0.14 0.23 1.13 -0.75 4.32 5.08 1dtdA1 LYS 593 HB2 0.06 0.06 0.05 -0.04 1.87 2.00 1dtdA1 LYS 593 HB3 0.06 0.03 -0.00 -0.04 1.79 1.84 1dtdA1 LYS 593 HG2 0.04 -0.06 0.13 -0.04 1.46 1.53 1dtdA1 LYS 593 HG3 0.03 -0.01 0.03 -0.04 1.46 1.46 1dtdA1 LYS 593 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1dtdA1 LYS 593 HD3 0.05 0.11 0.17 -0.04 1.68 1.97 1dtdA1 LYS 593 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 1dtdA1 LYS 593 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1dtdA1 TYR 594 H 0.24 0.19 0.19 -0.55 8.29 8.35 1dtdA1 TYR 594 HA 0.01 0.39 0.88 -0.75 4.56 5.08 1dtdA1 TYR 594 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.03 1dtdA1 TYR 594 HB3 -0.03 0.02 -0.21 -0.04 2.98 2.72 1dtdA1 TYR 594 HD2 -0.00 -0.01 -0.55 -0.04 7.15 6.54 1dtdA1 TYR 594 HE2 0.14 -0.04 -0.17 -0.04 6.85 6.73 1dtdA1 LYS 595 H -0.04 0.53 0.37 -0.55 8.42 8.73 1dtdA1 LYS 595 HA 0.02 0.18 0.95 -0.75 4.32 4.71 1dtdA1 LYS 595 HB2 -0.04 0.02 0.07 -0.04 1.87 1.87 1dtdA1 LYS 595 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.86 1dtdA1 LYS 595 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1dtdA1 LYS 595 HG3 -0.04 0.09 -0.01 -0.04 1.46 1.46 1dtdA1 LYS 595 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 1dtdA1 LYS 595 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 1dtdA1 LYS 595 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1dtdA1 LYS 595 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1dtdA1 VAL 596 H -0.00 0.22 0.21 -0.55 8.24 8.11 1dtdA1 VAL 596 HA -0.03 0.35 0.99 -0.75 4.13 4.68 1dtdA1 VAL 596 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 1dtdA1 VAL 596 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.86 1dtdA1 VAL 596 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 1dtdA1 GLY 597 H -0.20 0.44 0.34 -0.55 8.43 8.45 1dtdA1 GLY 597 HA2 -0.24 0.01 0.34 -0.51 4.01 3.61 1dtdA1 GLY 597 HA3 -0.16 0.14 0.50 -0.51 4.01 3.98 1dtdA1 PRO 598 HA -0.70 0.22 0.52 -0.51 4.44 3.98 1dtdA1 PRO 598 HB2 -0.12 -0.06 -0.10 -0.04 2.28 1.97 1dtdA1 PRO 598 HB3 -0.16 0.22 -0.05 -0.04 2.02 1.99 1dtdA1 PRO 598 HG2 0.05 0.07 0.03 -0.04 2.03 2.14 1dtdA1 PRO 598 HG3 0.26 0.03 0.05 -0.04 2.03 2.34 1dtdA1 PRO 598 HD2 -0.09 0.11 0.16 -0.04 3.68 3.82 1dtdA1 PRO 598 HD3 -0.06 0.13 0.20 -0.04 3.65 3.88 1dtdA1 ILE 599 H -0.21 0.32 0.13 -0.55 8.25 7.95 1dtdA1 ILE 599 HA -0.16 0.04 0.19 -0.75 4.18 3.49 1dtdA1 ILE 599 HB -0.05 -0.06 -0.09 -0.04 1.89 1.65 1dtdA1 ILE 599 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.31 1dtdA1 ILE 599 HG13 -0.13 0.17 -0.05 -0.04 1.21 1.17 1dtdA1 ILE 599 HG23 -0.05 0.05 -0.09 -0.04 0.93 0.81 1dtdA1 ILE 599 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 1dtdA1 CYS 600 H -0.06 0.61 0.07 -0.55 8.50 8.57 1dtdA1 CYS 600 HA 0.01 0.12 0.07 -0.75 4.58 4.02 1dtdA1 CYS 600 HB2 -0.01 0.01 -0.21 -0.04 2.97 2.72 1dtdA1 CYS 600 HB3 -0.03 0.02 -0.09 -0.04 2.97 2.83 1dtdA1 SER 601 H -0.08 0.19 -0.37 -0.55 8.46 7.65 1dtdA1 SER 601 HA -0.03 0.17 0.72 -0.75 4.49 4.60 1dtdA1 SER 601 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 1dtdA1 SER 601 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.80 1dtdA1 VAL 602 H -0.12 0.40 -0.15 -0.55 8.24 7.82 1dtdA1 VAL 602 HA -0.08 0.18 0.69 -0.75 4.13 4.17 1dtdA1 VAL 602 HB -0.11 -0.05 -0.22 -0.04 2.12 1.69 1dtdA1 VAL 602 HG13 -0.16 0.04 -0.37 -0.04 0.97 0.44 1dtdA1 VAL 602 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 1dtdA1 ILE 603 H -0.15 0.43 -0.13 -0.55 8.25 7.84 1dtdA1 ILE 603 HA -0.23 0.16 0.77 -0.75 4.18 4.14 1dtdA1 ILE 603 HB -0.30 -0.01 -0.20 -0.04 1.89 1.34 1dtdA1 ILE 603 HG12 -0.77 -0.08 -0.10 -0.04 1.49 0.50 1dtdA1 ILE 603 HG13 -1.27 0.01 -0.22 -0.04 1.21 -0.31 1dtdA1 ILE 603 HG23 -0.44 0.00 0.01 -0.04 0.93 0.46 1dtdA1 ILE 603 HD13 -0.26 0.00 -0.01 -0.04 0.88 0.57 1dtdA1 TYR 604 H -0.19 0.37 0.11 -0.55 8.29 8.02 1dtdA1 TYR 604 HA -0.02 0.11 0.30 -0.75 4.56 4.19 1dtdA1 TYR 604 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.07 1dtdA1 TYR 604 HB3 -0.02 0.17 0.18 -0.04 2.98 3.27 1dtdA1 TYR 604 HD2 -0.02 0.07 -0.37 -0.04 7.15 6.78 1dtdA1 TYR 604 HE2 -0.02 -0.04 -0.11 -0.04 6.85 6.63 1dtdA1 GLN 605 H 0.13 0.07 0.10 -0.55 8.47 8.23 1dtdA1 GLN 605 HA 0.09 0.18 0.55 -0.75 4.36 4.42 1dtdA1 GLN 605 HB2 0.05 -0.02 0.06 -0.04 2.15 2.19 1dtdA1 GLN 605 HB3 0.04 -0.08 -0.08 -0.04 2.02 1.87 1dtdA1 GLN 605 HG2 0.06 0.06 -0.10 -0.04 2.40 2.38 1dtdA1 GLN 605 HG3 0.04 0.06 -0.14 -0.04 2.39 2.31 1dtdA1 GLN 605 HE21 0.02 -0.09 0.03 -0.04 6.97 6.90 1dtdA1 GLN 605 HE22 0.04 0.44 0.00 -0.04 7.69 8.14 1dtdA1 ALA 606 H 0.12 0.42 -0.20 -0.55 8.40 8.19 1dtdA1 ALA 606 HA 0.08 0.20 0.61 -0.75 4.34 4.47 1dtdA1 ALA 606 HB3 0.23 -0.01 -0.08 -0.04 1.41 1.50 1dtdA1 SER 607 H 0.07 0.51 -0.06 -0.55 8.46 8.43 1dtdA1 SER 607 HA 0.17 -0.13 0.69 -0.75 4.49 4.46 1dtdA1 SER 607 HB2 0.01 0.09 -0.18 -0.04 3.95 3.83 1dtdA1 SER 607 HB3 0.00 0.24 0.01 -0.04 3.93 4.13 1dtdA1 GLY 608 H 0.11 0.33 0.18 -0.55 8.43 8.50 1dtdA1 GLY 608 HA2 0.22 0.11 0.25 -0.51 4.01 4.07 1dtdA1 GLY 608 HA3 0.17 0.22 0.56 -0.51 4.01 4.45 1dtdA1 GLY 609 H 0.17 0.06 -0.04 -0.55 8.43 8.07 1dtdA1 GLY 609 HA2 0.11 0.32 0.49 -0.51 4.01 4.42 1dtdA1 GLY 609 HA3 0.07 0.00 0.21 -0.51 4.01 3.79 1dtdA1 SER 610 H -0.36 0.21 0.11 -0.55 8.46 7.86 1dtdA1 SER 610 HA -1.54 0.09 0.11 -0.75 4.49 2.39 1dtdA1 SER 610 HB2 -1.42 0.07 -0.03 -0.04 3.95 2.52 1dtdA1 SER 610 HB3 -1.60 0.05 0.05 -0.04 3.93 2.40 1dtdA1 ILE 611 H -0.10 0.12 -0.10 -0.55 8.25 7.62 1dtdA1 ILE 611 HA -0.26 0.17 0.35 -0.75 4.18 3.69 1dtdA1 ILE 611 HB 0.02 0.09 -0.05 -0.04 1.89 1.91 1dtdA1 ILE 611 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.33 1dtdA1 ILE 611 HG13 0.01 -0.09 -0.24 -0.04 1.21 0.85 1dtdA1 ILE 611 HG23 0.26 0.03 -0.21 -0.04 0.93 0.98 1dtdA1 ILE 611 HD13 0.02 0.04 -0.38 -0.04 0.88 0.52 1dtdA1 ASP 612 H 0.05 0.09 -0.37 -0.55 8.40 7.62 1dtdA1 ASP 612 HA 0.26 0.07 0.51 -0.75 4.63 4.71 1dtdA1 ASP 612 HB2 0.28 0.16 0.10 -0.04 2.71 3.20 1dtdA1 ASP 612 HB3 0.58 0.04 0.05 -0.04 2.70 3.32 1dtdA1 TRP 613 H 0.20 0.37 -0.19 -0.55 7.97 7.80 1dtdA1 TRP 613 HA 0.08 0.07 0.28 -0.75 4.62 4.30 1dtdA1 TRP 613 HB2 0.18 -0.11 -0.21 -0.04 3.23 3.04 1dtdA1 TRP 613 HB3 -0.09 0.11 0.01 -0.04 3.23 3.22 1dtdA1 TRP 613 HD1 0.10 0.17 -0.07 -0.04 7.22 7.38 1dtdA1 TRP 613 HE1 0.00 0.05 -0.03 -0.04 10.20 10.18 1dtdA1 TRP 613 HE3 -0.33 0.03 -0.16 -0.04 7.59 7.09 1dtdA1 TRP 613 HZ2 -0.54 0.06 -0.03 -0.04 7.44 6.89 1dtdA1 TRP 613 HZ3 -0.13 0.00 -0.10 -0.04 7.13 6.87 1dtdA1 TRP 613 HH2 -0.39 0.05 -0.05 -0.04 7.19 6.77 1dtdA1 SER 614 H -0.10 0.48 -0.12 -0.55 8.46 8.17 1dtdA1 SER 614 HA -0.88 0.08 0.38 -0.75 4.49 3.31 1dtdA1 SER 614 HB2 -0.27 0.04 -0.05 -0.04 3.95 3.63 1dtdA1 SER 614 HB3 -0.86 -0.03 0.02 -0.04 3.93 3.02 1dtdA1 TYR 615 H 0.01 0.45 -0.17 -0.55 8.29 8.03 1dtdA1 TYR 615 HA -0.13 0.36 0.42 -0.75 4.56 4.45 1dtdA1 TYR 615 HB2 -0.13 0.06 0.18 -0.04 3.06 3.12 1dtdA1 TYR 615 HB3 -0.04 -0.07 0.17 -0.04 2.98 3.01 1dtdA1 TYR 615 HD2 -0.08 0.12 -0.05 -0.04 7.15 7.10 1dtdA1 TYR 615 HE2 -0.13 -0.00 0.02 -0.04 6.85 6.70 1dtdA1 ASP 616 H 0.11 0.52 -0.07 -0.55 8.40 8.42 1dtdA1 ASP 616 HA -0.04 0.02 0.47 -0.75 4.63 4.32 1dtdA1 ASP 616 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 1dtdA1 ASP 616 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 1dtdA1 TYR 617 H -0.39 0.31 -0.52 -0.55 8.29 7.14 1dtdA1 TYR 617 HA -0.34 0.05 0.56 -0.75 4.56 4.07 1dtdA1 TYR 617 HB2 -1.45 -0.01 0.06 -0.04 3.06 1.63 1dtdA1 TYR 617 HB3 -0.90 0.06 0.08 -0.04 2.98 2.18 1dtdA1 TYR 617 HD2 -0.23 -0.01 -0.05 -0.04 7.15 6.82 1dtdA1 TYR 617 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 1dtdA1 GLY 618 H -0.32 0.38 -0.37 -0.55 8.43 7.58 1dtdA1 GLY 618 HA2 -0.30 -0.04 0.21 -0.51 4.01 3.36 1dtdA1 GLY 618 HA3 -0.26 0.15 0.78 -0.51 4.01 4.16 1dtdA1 ILE 619 H -0.19 0.50 0.05 -0.55 8.25 8.06 1dtdA1 ILE 619 HA 0.11 0.22 0.73 -0.75 4.18 4.49 1dtdA1 ILE 619 HB -0.00 -0.08 -0.15 -0.04 1.89 1.61 1dtdA1 ILE 619 HG12 0.15 0.39 -0.19 -0.04 1.49 1.79 1dtdA1 ILE 619 HG13 0.07 -0.01 -0.31 -0.04 1.21 0.92 1dtdA1 ILE 619 HG23 0.26 -0.02 -0.59 -0.04 0.93 0.54 1dtdA1 ILE 619 HD13 0.15 -0.05 -0.15 -0.04 0.88 0.79 1dtdA1 LYS 620 H -0.03 0.31 0.07 -0.55 8.42 8.22 1dtdA1 LYS 620 HA -0.25 -0.01 0.29 -0.75 4.32 3.60 1dtdA1 LYS 620 HB2 -0.65 0.04 0.07 -0.04 1.87 1.29 1dtdA1 LYS 620 HB3 -1.10 0.10 0.14 -0.04 1.79 0.89 1dtdA1 LYS 620 HG2 -0.89 0.01 -0.17 -0.04 1.46 0.36 1dtdA1 LYS 620 HG3 -0.28 -0.12 0.05 -0.04 1.46 1.07 1dtdA1 LYS 620 HD2 -0.31 -0.11 -0.01 -0.04 1.69 1.22 1dtdA1 LYS 620 HD3 -0.46 0.00 0.01 -0.04 1.68 1.18 1dtdA1 LYS 620 HE2 -1.19 0.07 0.01 -0.04 2.99 1.84 1dtdA1 LYS 620 HE3 -0.92 0.03 -0.04 -0.04 2.99 2.02 1dtdA1 TYR 621 H 0.04 0.33 -0.17 -0.55 8.29 7.94 1dtdA1 TYR 621 HA -0.03 0.07 0.50 -0.75 4.56 4.35 1dtdA1 TYR 621 HB2 0.30 0.09 0.29 -0.04 3.06 3.70 1dtdA1 TYR 621 HB3 0.45 -0.03 0.08 -0.04 2.98 3.44 1dtdA1 TYR 621 HD2 0.27 0.07 -0.03 -0.04 7.15 7.43 1dtdA1 TYR 621 HE2 0.20 0.08 -0.05 -0.04 6.85 7.04 1dtdA1 SER 622 H -0.21 0.39 0.10 -0.55 8.46 8.20 1dtdA1 SER 622 HA 0.27 0.32 0.98 -0.75 4.49 5.30 1dtdA1 SER 622 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 1dtdA1 SER 622 HB3 0.05 -0.15 0.13 -0.04 3.93 3.93 1dtdA1 PHE 623 H 0.42 0.59 0.37 -0.55 8.34 9.17 1dtdA1 PHE 623 HA 0.14 0.29 1.01 -0.75 4.62 5.30 1dtdA1 PHE 623 HB2 0.22 -0.05 0.02 -0.04 3.15 3.30 1dtdA1 PHE 623 HB3 0.07 0.01 0.01 -0.04 3.06 3.11 1dtdA1 PHE 623 HD2 0.14 0.05 -0.22 -0.04 7.28 7.20 1dtdA1 PHE 623 HE2 0.06 0.04 -0.07 -0.04 7.38 7.37 1dtdA1 PHE 623 HZ -0.06 -0.01 -0.02 -0.04 7.32 7.18 1dtdA1 ALA 624 H 0.21 0.70 0.29 -0.55 8.40 9.05 1dtdA1 ALA 624 HA 0.35 0.21 1.05 -0.75 4.34 5.20 1dtdA1 ALA 624 HB3 0.12 -0.03 -0.07 -0.04 1.41 1.40 1dtdA1 PHE 625 H 0.53 0.51 0.36 -0.55 8.34 9.19 1dtdA1 PHE 625 HA 0.19 0.31 1.05 -0.75 4.62 5.41 1dtdA1 PHE 625 HB2 0.18 -0.08 0.18 -0.04 3.15 3.40 1dtdA1 PHE 625 HB3 0.22 0.01 -0.04 -0.04 3.06 3.21 1dtdA1 PHE 625 HD2 0.16 -0.02 -0.12 -0.04 7.28 7.26 1dtdA1 PHE 625 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 1dtdA1 PHE 625 HZ -0.10 0.03 -0.29 -0.04 7.32 6.92 1dtdA1 GLU 626 H 0.17 0.78 0.28 -0.55 8.60 9.28 1dtdA1 GLU 626 HA 0.21 0.13 0.49 -0.75 4.29 4.37 1dtdA1 GLU 626 HB2 -0.04 -0.12 0.04 -0.04 2.09 1.93 1dtdA1 GLU 626 HB3 0.01 -0.02 -0.41 -0.04 1.99 1.53 1dtdA1 GLU 626 HG2 0.02 -0.03 -0.31 -0.04 2.34 1.98 1dtdA1 GLU 626 HG3 -0.09 0.08 -0.18 -0.04 2.34 2.11 1dtdA1 LEU 627 H 0.24 0.64 0.20 -0.55 8.37 8.90 1dtdA1 LEU 627 HA 0.33 0.15 0.47 -0.75 4.35 4.55 1dtdA1 LEU 627 HB2 0.21 0.00 0.07 -0.04 1.64 1.88 1dtdA1 LEU 627 HB3 0.20 -0.12 0.15 -0.04 1.64 1.83 1dtdA1 LEU 627 HG 0.24 0.16 0.01 -0.04 1.64 2.01 1dtdA1 LEU 627 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 1dtdA1 LEU 627 HD23 0.25 0.01 -0.09 -0.04 0.89 1.02 1dtdA1 ARG 628 H 0.18 0.09 0.09 -0.55 8.46 8.26 1dtdA1 ARG 628 HA 0.08 0.12 0.04 -0.75 4.34 3.83 1dtdA1 ARG 628 HB2 0.10 0.00 0.19 -0.04 1.90 2.15 1dtdA1 ARG 628 HB3 0.08 -0.04 0.22 -0.04 1.80 2.01 1dtdA1 ARG 628 HG2 0.13 0.05 0.02 -0.04 1.67 1.82 1dtdA1 ARG 628 HG3 0.15 0.01 0.08 -0.04 1.67 1.86 1dtdA1 ARG 628 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1dtdA1 ARG 628 HD3 0.06 -0.03 0.03 -0.04 3.22 3.24 1dtdA1 ASP 629 H 0.12 0.14 0.24 -0.55 8.40 8.35 1dtdA1 ASP 629 HA 0.04 0.15 0.34 -0.75 4.63 4.41 1dtdA1 ASP 629 HB2 0.04 0.13 0.16 -0.04 2.71 3.00 1dtdA1 ASP 629 HB3 0.05 0.09 -0.01 -0.04 2.70 2.79 1dtdA1 THR 630 H -0.01 0.10 0.14 -0.55 8.28 7.96 1dtdA1 THR 630 HA 0.11 0.30 0.99 -0.75 4.39 5.05 1dtdA1 THR 630 HB 0.01 0.10 0.23 -0.04 4.32 4.61 1dtdA1 THR 630 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 1dtdA1 GLY 631 H -0.22 -0.16 -0.08 -0.55 8.43 7.42 1dtdA1 GLY 631 HA2 -0.46 0.02 0.18 -0.51 4.01 3.24 1dtdA1 GLY 631 HA3 -0.06 0.37 0.86 -0.51 4.01 4.67 1dtdA1 ARG 632 H -0.15 -0.03 0.03 -0.55 8.46 7.76 1dtdA1 ARG 632 HA -0.22 0.18 0.39 -0.75 4.34 3.93 1dtdA1 ARG 632 HB2 -0.17 0.06 0.09 -0.04 1.90 1.85 1dtdA1 ARG 632 HB3 -0.18 -0.15 0.15 -0.04 1.80 1.58 1dtdA1 ARG 632 HG2 -1.01 0.03 -0.23 -0.04 1.67 0.42 1dtdA1 ARG 632 HG3 -0.36 0.05 0.02 -0.04 1.67 1.34 1dtdA1 ARG 632 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 1dtdA1 ARG 632 HD3 -0.20 0.00 -0.01 -0.04 3.22 2.97 1dtdA1 TYR 633 H -0.10 -0.13 -0.04 -0.55 8.29 7.47 1dtdA1 TYR 633 HA -0.11 0.32 0.85 -0.75 4.56 4.86 1dtdA1 TYR 633 HB2 -0.09 -0.10 -0.10 -0.04 3.06 2.73 1dtdA1 TYR 633 HB3 -0.07 0.18 -0.38 -0.04 2.98 2.68 1dtdA1 TYR 633 HD2 -0.04 -0.01 -0.00 -0.04 7.15 7.05 1dtdA1 TYR 633 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 1dtdA1 GLY 634 H -0.39 -0.25 -0.19 -0.55 8.43 7.06 1dtdA1 GLY 634 HA2 -1.83 -0.01 0.18 -0.51 4.01 1.84 1dtdA1 GLY 634 HA3 -0.78 0.15 0.32 -0.51 4.01 3.18 1dtdA1 PHE 635 H -0.40 0.18 0.15 -0.55 8.34 7.73 1dtdA1 PHE 635 HA 0.08 0.03 0.51 -0.75 4.62 4.48 1dtdA1 PHE 635 HB2 -0.06 0.03 0.04 -0.04 3.15 3.13 1dtdA1 PHE 635 HB3 -0.05 0.20 0.10 -0.04 3.06 3.26 1dtdA1 PHE 635 HD2 0.13 -0.01 -0.03 -0.04 7.28 7.32 1dtdA1 PHE 635 HE2 0.12 0.12 0.09 -0.04 7.38 7.67 1dtdA1 PHE 635 HZ 0.06 0.03 0.02 -0.04 7.32 7.39 1dtdA1 LEU 636 H 0.01 0.31 -0.23 -0.55 8.37 7.91 1dtdA1 LEU 636 HA -0.11 0.15 0.63 -0.75 4.35 4.26 1dtdA1 LEU 636 HB2 0.04 0.12 0.14 -0.04 1.64 1.89 1dtdA1 LEU 636 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.67 1dtdA1 LEU 636 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 1dtdA1 LEU 636 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1dtdA1 LEU 636 HD23 -0.18 0.01 -0.12 -0.04 0.89 0.57 1dtdA1 LEU 637 H 0.05 0.28 -0.65 -0.55 8.37 7.51 1dtdA1 LEU 637 HA -0.04 -0.01 0.29 -0.75 4.35 3.84 1dtdA1 LEU 637 HB2 0.10 0.10 -0.06 -0.04 1.64 1.74 1dtdA1 LEU 637 HB3 0.20 -0.05 -0.03 -0.04 1.64 1.72 1dtdA1 LEU 637 HG 0.02 0.10 -0.11 -0.04 1.64 1.61 1dtdA1 LEU 637 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1dtdA1 LEU 637 HD23 0.11 0.01 -0.10 -0.04 0.89 0.87 1dtdA1 PRO 638 HA -0.07 0.09 0.42 -0.51 4.44 4.38 1dtdA1 PRO 638 HB2 -0.18 -0.12 -0.03 -0.04 2.28 1.90 1dtdA1 PRO 638 HB3 -0.21 0.06 0.09 -0.04 2.02 1.92 1dtdA1 PRO 638 HG2 -0.70 0.02 0.06 -0.04 2.03 1.37 1dtdA1 PRO 638 HG3 -1.03 0.13 0.10 -0.04 2.03 1.18 1dtdA1 PRO 638 HD2 -0.31 0.01 0.16 -0.04 3.68 3.50 1dtdA1 PRO 638 HD3 -0.76 0.24 0.21 -0.04 3.65 3.30 1dtdA1 ALA 639 H 0.00 0.18 0.20 -0.55 8.40 8.23 1dtdA1 ALA 639 HA -0.30 0.08 0.19 -0.75 4.34 3.56 1dtdA1 ALA 639 HB3 -0.14 0.06 0.18 -0.04 1.41 1.47 1dtdA1 ARG 640 H -0.08 0.04 -0.25 -0.55 8.46 7.62 1dtdA1 ARG 640 HA -0.07 0.11 0.36 -0.75 4.34 3.99 1dtdA1 ARG 640 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 1dtdA1 ARG 640 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.76 1dtdA1 ARG 640 HG2 -0.09 -0.09 -0.13 -0.04 1.67 1.32 1dtdA1 ARG 640 HG3 -0.06 0.04 -0.32 -0.04 1.67 1.29 1dtdA1 ARG 640 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 1dtdA1 ARG 640 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1dtdA1 GLN 641 H -0.07 0.48 -0.40 -0.55 8.47 7.93 1dtdA1 GLN 641 HA -0.07 0.17 0.85 -0.75 4.36 4.56 1dtdA1 GLN 641 HB2 -0.03 0.15 -0.00 -0.04 2.15 2.23 1dtdA1 GLN 641 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.98 1dtdA1 GLN 641 HG2 -0.04 0.06 -0.04 -0.04 2.40 2.33 1dtdA1 GLN 641 HG3 -0.08 -0.04 -0.07 -0.04 2.39 2.16 1dtdA1 GLN 641 HE21 0.14 -0.07 0.01 -0.04 6.97 7.01 1dtdA1 GLN 641 HE22 -0.06 0.02 -0.00 -0.04 7.69 7.61 1dtdA1 ILE 642 H -0.10 0.53 -0.17 -0.55 8.25 7.96 1dtdA1 ILE 642 HA -0.03 -0.02 0.43 -0.75 4.18 3.81 1dtdA1 ILE 642 HB -0.12 0.08 0.11 -0.04 1.89 1.92 1dtdA1 ILE 642 HG12 -0.10 -0.08 -0.06 -0.04 1.49 1.21 1dtdA1 ILE 642 HG13 -0.19 -0.01 -0.03 -0.04 1.21 0.94 1dtdA1 ILE 642 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.73 1dtdA1 ILE 642 HD13 -0.88 0.06 -0.25 -0.04 0.88 -0.23 1dtdA1 LEU 643 H -0.10 0.20 -0.14 -0.55 8.37 7.79 1dtdA1 LEU 643 HA -0.34 0.05 0.32 -0.75 4.35 3.63 1dtdA1 LEU 643 HB2 -0.07 0.08 0.09 -0.04 1.64 1.71 1dtdA1 LEU 643 HB3 -0.09 0.01 0.03 -0.04 1.64 1.55 1dtdA1 LEU 643 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 1dtdA1 LEU 643 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 1dtdA1 LEU 643 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.77 1dtdA1 PRO 644 HA -0.09 0.06 0.26 -0.51 4.44 4.16 1dtdA1 PRO 644 HB2 -0.16 0.03 -0.01 -0.04 2.28 2.10 1dtdA1 PRO 644 HB3 -0.48 0.05 0.07 -0.04 2.02 1.62 1dtdA1 PRO 644 HG2 -0.12 0.03 0.13 -0.04 2.03 2.03 1dtdA1 PRO 644 HG3 -0.17 0.06 0.08 -0.04 2.03 1.96 1dtdA1 PRO 644 HD2 -0.10 -0.02 -0.27 -0.04 3.68 3.25 1dtdA1 PRO 644 HD3 -0.10 0.11 0.07 -0.04 3.65 3.69 1dtdA1 THR 645 H -0.09 0.50 -0.27 -0.55 8.28 7.87 1dtdA1 THR 645 HA 0.03 -0.01 0.48 -0.75 4.39 4.14 1dtdA1 THR 645 HB -0.02 0.20 0.22 -0.04 4.32 4.68 1dtdA1 THR 645 HG23 0.08 -0.05 -0.03 -0.04 1.22 1.18 1dtdA1 ALA 646 H -0.26 0.67 0.01 -0.55 8.40 8.28 1dtdA1 ALA 646 HA -0.20 -0.03 0.37 -0.75 4.34 3.72 1dtdA1 ALA 646 HB3 -0.77 0.01 0.09 -0.04 1.41 0.71 1dtdA1 GLU 647 H -0.48 0.67 -0.08 -0.55 8.60 8.16 1dtdA1 GLU 647 HA -0.45 0.02 0.26 -0.75 4.29 3.37 1dtdA1 GLU 647 HB2 0.02 0.04 0.07 -0.04 2.09 2.19 1dtdA1 GLU 647 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.91 1dtdA1 GLU 647 HG2 0.08 -0.02 -0.02 -0.04 2.34 2.34 1dtdA1 GLU 647 HG3 -0.40 0.06 0.03 -0.04 2.34 1.99 1dtdA1 GLU 648 H -0.00 0.49 -0.11 -0.55 8.60 8.43 1dtdA1 GLU 648 HA 0.01 0.07 0.62 -0.75 4.29 4.24 1dtdA1 GLU 648 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 1dtdA1 GLU 648 HB3 0.15 0.00 0.17 -0.04 1.99 2.27 1dtdA1 GLU 648 HG2 0.05 0.21 0.23 -0.04 2.34 2.78 1dtdA1 GLU 648 HG3 0.04 -0.06 -0.15 -0.04 2.34 2.13 1dtdA1 THR 649 H -0.01 0.54 -0.14 -0.55 8.28 8.11 1dtdA1 THR 649 HA -0.01 -0.02 0.43 -0.75 4.39 4.04 1dtdA1 THR 649 HB -0.01 0.13 0.11 -0.04 4.32 4.51 1dtdA1 THR 649 HG23 -0.23 -0.04 -0.08 -0.04 1.22 0.83 1dtdA1 TRP 650 H 0.21 0.56 -0.23 -0.55 7.97 7.96 1dtdA1 TRP 650 HA 0.02 -0.04 0.39 -0.75 4.62 4.23 1dtdA1 TRP 650 HB2 0.36 0.03 0.09 -0.04 3.23 3.67 1dtdA1 TRP 650 HB3 0.13 0.26 0.13 -0.04 3.23 3.71 1dtdA1 TRP 650 HD1 0.13 0.05 -0.09 -0.04 7.22 7.27 1dtdA1 TRP 650 HE1 -0.00 -0.02 -0.07 -0.04 10.20 10.07 1dtdA1 TRP 650 HE3 0.05 -0.01 -0.01 -0.04 7.59 7.58 1dtdA1 TRP 650 HZ2 -0.07 -0.02 -0.09 -0.04 7.44 7.22 1dtdA1 TRP 650 HZ3 -0.09 0.01 -0.09 -0.04 7.13 6.92 1dtdA1 TRP 650 HH2 -0.12 0.04 -0.09 -0.04 7.19 6.98 1dtdA1 LEU 651 H 0.04 0.37 -0.31 -0.55 8.37 7.93 1dtdA1 LEU 651 HA -0.31 -0.00 0.44 -0.75 4.35 3.73 1dtdA1 LEU 651 HB2 -0.06 0.15 -0.06 -0.04 1.64 1.63 1dtdA1 LEU 651 HB3 -0.10 -0.05 -0.10 -0.04 1.64 1.35 1dtdA1 LEU 651 HG 0.05 0.13 0.09 -0.04 1.64 1.87 1dtdA1 LEU 651 HD13 -0.03 0.00 0.02 -0.04 0.93 0.87 1dtdA1 LEU 651 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1dtdA1 GLY 652 H -0.07 0.34 -0.16 -0.55 8.43 8.00 1dtdA1 GLY 652 HA2 -0.09 0.07 0.55 -0.51 4.01 4.03 1dtdA1 GLY 652 HA3 0.05 0.03 0.23 -0.51 4.01 3.80 1dtdA1 LEU 653 H -0.10 0.69 0.01 -0.55 8.37 8.42 1dtdA1 LEU 653 HA -0.03 -0.02 0.54 -0.75 4.35 4.09 1dtdA1 LEU 653 HB2 -0.15 0.11 0.09 -0.04 1.64 1.64 1dtdA1 LEU 653 HB3 -0.11 -0.03 -0.10 -0.04 1.64 1.36 1dtdA1 LEU 653 HG -0.32 0.07 -0.04 -0.04 1.64 1.31 1dtdA1 LEU 653 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 1dtdA1 LEU 653 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.62 1dtdA1 LYS 654 H -0.68 0.73 -0.16 -0.55 8.42 7.76 1dtdA1 LYS 654 HA -0.50 -0.01 0.39 -0.75 4.32 3.45 1dtdA1 LYS 654 HB2 -1.15 0.24 0.12 -0.04 1.87 1.04 1dtdA1 LYS 654 HB3 -0.44 0.04 0.00 -0.04 1.79 1.36 1dtdA1 LYS 654 HG2 -0.28 -0.05 -0.06 -0.04 1.46 1.02 1dtdA1 LYS 654 HG3 -0.61 -0.01 -0.03 -0.04 1.46 0.78 1dtdA1 LYS 654 HD2 -0.03 -0.10 -0.06 -0.04 1.69 1.46 1dtdA1 LYS 654 HD3 -0.71 0.07 -0.06 -0.04 1.68 0.94 1dtdA1 LYS 654 HE2 -0.23 0.07 -0.04 -0.04 2.99 2.76 1dtdA1 LYS 654 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1dtdA1 ALA 655 H -0.24 0.51 -0.18 -0.55 8.40 7.94 1dtdA1 ALA 655 HA -0.12 -0.01 0.39 -0.75 4.34 3.85 1dtdA1 ALA 655 HB3 -0.13 0.03 0.04 -0.04 1.41 1.31 1dtdA1 ILE 656 H -0.15 0.45 -0.21 -0.55 8.25 7.79 1dtdA1 ILE 656 HA -0.19 0.02 0.54 -0.75 4.18 3.80 1dtdA1 ILE 656 HB -0.09 0.11 0.13 -0.04 1.89 2.00 1dtdA1 ILE 656 HG12 -0.64 -0.04 -0.06 -0.04 1.49 0.71 1dtdA1 ILE 656 HG13 -0.25 0.12 0.04 -0.04 1.21 1.09 1dtdA1 ILE 656 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.64 1dtdA1 ILE 656 HD13 -0.30 -0.03 -0.09 -0.04 0.88 0.41 1dtdA1 MET 657 H -0.11 0.56 -0.09 -0.55 8.47 8.29 1dtdA1 MET 657 HA 0.01 -0.00 0.24 -0.75 4.52 4.01 1dtdA1 MET 657 HB2 -0.10 0.04 0.05 -0.04 2.15 2.10 1dtdA1 MET 657 HB3 -0.01 0.00 -0.02 -0.04 2.03 1.96 1dtdA1 MET 657 HG2 0.03 -0.06 -0.07 -0.04 2.63 2.49 1dtdA1 MET 657 HG3 -0.07 0.25 0.01 -0.04 2.56 2.71 1dtdA1 MET 657 HE3 -0.10 -0.01 -0.21 -0.04 2.10 1.73 1dtdA1 GLU 658 H -0.09 0.67 -0.17 -0.55 8.60 8.47 1dtdA1 GLU 658 HA -0.03 0.02 0.43 -0.75 4.29 3.96 1dtdA1 GLU 658 HB2 -0.05 0.11 0.13 -0.04 2.09 2.23 1dtdA1 GLU 658 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.87 1dtdA1 GLU 658 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 1dtdA1 GLU 658 HG3 -0.09 0.07 -0.01 -0.04 2.34 2.27 1dtdA1 HIS 659 H 0.04 0.45 -0.25 -0.55 8.41 8.10 1dtdA1 HIS 659 HA 0.08 -0.01 0.28 -0.75 4.63 4.23 1dtdA1 HIS 659 HB2 -0.10 0.02 0.14 -0.04 3.26 3.28 1dtdA1 HIS 659 HB3 -0.21 0.12 0.17 -0.04 3.20 3.24 1dtdA1 HIS 659 HD2 -0.74 0.03 -0.19 -0.04 6.97 6.02 1dtdA1 HIS 659 HE1 -0.37 -0.04 -0.03 -0.04 7.75 7.27 1dtdA1 VAL 660 H -0.02 0.40 -0.21 -0.55 8.24 7.86 1dtdA1 VAL 660 HA -0.09 0.03 0.16 -0.75 4.13 3.48 1dtdA1 VAL 660 HB 0.07 0.06 0.05 -0.04 2.12 2.26 1dtdA1 VAL 660 HG13 0.26 -0.00 -0.19 -0.04 0.97 0.99 1dtdA1 VAL 660 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 1dtdA1 ARG 661 H 0.01 0.58 -0.12 -0.55 8.46 8.39 1dtdA1 ARG 661 HA 0.03 0.02 0.35 -0.75 4.34 3.98 1dtdA1 ARG 661 HB2 0.01 -0.05 0.08 -0.04 1.90 1.91 1dtdA1 ARG 661 HB3 -0.01 0.09 0.17 -0.04 1.80 2.00 1dtdA1 ARG 661 HG2 -0.02 0.01 -0.29 -0.04 1.67 1.33 1dtdA1 ARG 661 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1dtdA1 ARG 661 HD2 -0.01 -0.03 -0.18 -0.04 3.22 2.97 1dtdA1 ARG 661 HD3 -0.00 -0.08 -0.24 -0.04 3.22 2.86 1dtdA1 ASP 662 H -0.07 0.49 -0.25 -0.55 8.40 8.02 1dtdA1 ASP 662 HA -0.15 0.03 0.35 -0.75 4.63 4.11 1dtdA1 ASP 662 HB2 -0.25 0.04 0.02 -0.04 2.71 2.48 1dtdA1 ASP 662 HB3 -0.40 -0.10 0.07 -0.04 2.70 2.23 1dtdA1 HIS 663 H 0.00 0.41 -0.38 -0.55 8.41 7.90 1dtdA1 HIS 663 HA 0.01 0.13 0.90 -0.75 4.63 4.91 1dtdA1 HIS 663 HB2 -0.05 0.04 0.13 -0.04 3.26 3.34 1dtdA1 HIS 663 HB3 0.09 -0.10 0.10 -0.04 3.20 3.25 1dtdA1 HIS 663 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 1dtdA1 HIS 663 HE1 -0.26 -0.07 -0.06 -0.04 7.75 7.32 1dtdA1 PRO 664 HA 0.15 0.07 0.41 -0.51 4.44 4.56 1dtdA1 PRO 664 HB2 0.05 -0.04 -0.05 -0.04 2.28 2.20 1dtdA1 PRO 664 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1dtdA1 PRO 664 HG2 0.04 -0.07 0.03 -0.04 2.03 1.99 1dtdA1 PRO 664 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 1dtdA1 PRO 664 HD2 -0.00 0.08 0.03 -0.04 3.68 3.75 1dtdA1 PRO 664 HD3 -0.01 0.27 -0.21 -0.04 3.65 3.66 1dtdA1 TYR 665 H -0.08 0.31 0.11 -0.55 8.29 8.08 1dtdA1 TYR 665 HA 0.04 0.13 0.47 -0.75 4.56 4.44 1dtdA1 TYR 665 HB2 0.01 -0.06 0.09 -0.04 3.06 3.06 1dtdA1 TYR 665 HB3 0.06 0.17 -0.23 -0.04 2.98 2.95 1dtdA1 TYR 665 HD2 0.08 0.13 0.03 -0.04 7.15 7.35 1dtdA1 TYR 665 HE2 0.08 0.15 0.14 -0.04 6.85 7.18