============================================================================= 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. PHE 14 1.000 35.669 17.376 -3.926 -99.200 -91.000 HIS 15 0.900 35.303 10.063 -0.043 -99.200 -91.000 TRP 22 1.040 30.171 7.908 -4.407 -99.200 -91.000 TRP6 22 1.020 29.475 10.166 -4.318 -99.200 -91.000 PHE 29 1.000 25.357 -2.593 8.916 -99.200 -91.000 TYR 35 0.840 18.237 5.069 0.273 -99.200 -91.000 HIS 70 0.900 26.644 -0.485 12.150 -99.200 -91.000 TYR 72 0.840 19.148 -1.553 12.674 -99.200 -91.000 TYR 75 0.840 16.462 6.701 8.756 -99.200 -91.000 PHE 77 1.000 24.467 6.536 2.540 -99.200 -91.000 HIS 83 0.900 18.603 13.958 1.906 -99.200 -91.000 TYR 92 0.840 39.477 9.166 14.654 -99.200 -91.000 TYR 112 0.840 39.302 6.410 18.928 -99.200 -91.000 HIS 127 0.900 29.367 2.291 25.126 -99.200 -91.000 HIS 138 0.900 24.273 3.745 20.919 -99.200 -91.000 TYR 144 0.840 17.990 -1.009 26.179 -99.200 -91.000 PHE 146 1.000 23.764 -7.018 27.118 -99.200 -91.000 HIS 149 0.900 16.960 -2.753 35.188 -99.200 -91.000 HIS 151 0.900 25.856 3.197 35.897 -99.200 -91.000 TRP 157 1.040 25.398 8.267 31.727 -99.200 -91.000 TRP6 157 1.020 26.548 8.432 33.788 -99.200 -91.000 HIS 172 0.900 28.331 24.540 25.130 -99.200 -91.000 PHE 182 1.000 22.000 19.259 26.770 -99.200 -91.000 TRP 183 1.040 13.390 18.067 26.323 -99.200 -91.000 TRP6 183 1.020 11.734 17.602 24.700 -99.200 -91.000 PHE 192 1.000 15.052 18.043 16.409 -99.200 -91.000 PHE 198 1.000 27.113 14.058 20.069 -99.200 -91.000 PHE 200 1.000 28.077 11.639 25.511 -99.200 -91.000 PHE 203 1.000 29.298 4.230 33.781 -99.200 -91.000 TYR 212 0.840 22.386 -12.694 32.980 -99.200 -91.000 TRP 218 1.040 11.016 -22.107 29.072 -99.200 -91.000 TRP6 218 1.020 11.011 -19.760 29.340 -99.200 -91.000 HIS 223 0.900 9.083 -20.303 23.675 -99.200 -91.000 TRP 233 1.040 12.657 -11.071 38.362 -99.200 -91.000 TRP6 233 1.020 14.338 -10.661 36.750 -99.200 -91.000 TRP 255 1.040 15.693 -16.212 30.350 -99.200 -91.000 TRP6 255 1.020 15.238 -16.478 32.656 -99.200 -91.000 PHE 259 1.000 24.482 -8.607 40.007 -99.200 -91.000 PHE 260 1.000 26.733 -2.220 35.678 -99.200 -91.000 TRP 291 1.040 33.169 -0.372 30.764 -99.200 -91.000 TRP6 291 1.020 30.924 -0.708 31.425 -99.200 -91.000 TYR 292 0.840 39.871 -4.764 26.720 -99.200 -91.000 TYR 298 0.840 27.471 -9.119 26.067 -99.200 -91.000 TYR 300 0.840 26.948 -10.566 19.563 -99.200 -91.000 TYR 308 0.840 40.931 7.095 8.960 -99.200 -91.000 TYR 310 0.840 32.004 -0.288 9.770 -99.200 -91.000 HIS 313 0.900 28.950 -2.113 3.089 -99.200 -91.000 TYR 315 0.840 19.150 -7.113 0.587 -99.200 -91.000 PHE 316 1.000 19.898 -4.570 8.541 -99.200 -91.000 TYR 317 0.840 11.256 -4.601 7.504 -99.200 -91.000 PHE 334 1.000 7.164 -12.384 20.462 -99.200 -91.000 TYR 337 0.840 3.979 -13.619 12.959 -99.200 -91.000 PHE 339 1.000 6.787 -22.580 19.727 -99.200 -91.000 TRP 350 1.040 12.822 -15.821 12.328 -99.200 -91.000 TRP6 350 1.020 12.188 -15.623 14.603 -99.200 -91.000 TRP 351 1.040 19.061 -11.464 14.767 -99.200 -91.000 TRP6 351 1.020 19.021 -9.413 15.948 -99.200 -91.000 TRP 354 1.040 10.438 -9.354 25.884 -99.200 -91.000 TRP6 354 1.020 8.499 -10.464 25.104 -99.200 -91.000 PHE 356 1.000 13.528 -8.927 30.832 -99.200 -91.000 HIS 357 0.900 12.799 1.184 27.318 -99.200 -91.000 TYR 374 0.840 14.008 6.678 25.123 -99.200 -91.000 HIS 376 0.900 9.459 5.156 22.736 -99.200 -91.000 TRP 381 1.040 7.530 -5.967 28.091 -99.200 -91.000 TRP6 381 1.020 9.223 -7.052 29.339 -99.200 -91.000 TRP 383 1.040 9.478 -7.179 22.097 -99.200 -91.000 TRP6 383 1.020 7.815 -5.896 23.172 -99.200 -91.000 PHE 385 1.000 9.624 -7.311 16.719 -99.200 -91.000 TYR 386 0.840 19.294 -7.255 11.954 -99.200 -91.000 TYR 390 0.840 21.598 -15.330 7.674 -99.200 -91.000 TYR 392 0.840 24.703 -9.394 1.012 -99.200 -91.000 TYR 399 0.840 13.081 -8.206 2.564 -99.200 -91.000 PHE 404 1.000 9.823 -4.415 2.925 -99.200 -91.000 PHE 406 1.000 9.389 -13.585 9.801 -99.200 -91.000 PHE 410 1.000 7.772 -12.987 15.475 -99.200 -91.000 TYR 426 0.840 16.066 2.662 20.643 -99.200 -91.000 PHE 427 1.000 15.738 7.916 13.971 -99.200 -91.000 TYR 429 0.840 17.519 -1.567 18.402 -99.200 -91.000 TYR 443 0.840 10.886 5.719 14.401 -99.200 -91.000 TRP 444 1.040 11.275 11.149 18.210 -99.200 -91.000 TRP6 444 1.020 11.361 10.998 15.848 -99.200 -91.000 TYR 458 0.840 17.291 25.869 18.082 -99.200 -91.000 PHE 464 1.000 21.380 20.731 9.310 -99.200 -91.000 TYR 475 0.840 2.476 24.208 21.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsuA1 ASN 1 HA -0.01 -0.01 0.27 -0.75 4.76 4.25 3hsuA1 ASN 1 HB2 -0.01 0.07 0.10 -0.04 2.88 3.00 3hsuA1 ASN 1 HB3 -0.09 -0.08 0.10 -0.04 2.79 2.68 3hsuA1 ASN 1 HD21 0.08 0.30 0.13 -0.04 7.03 7.50 3hsuA1 ASN 1 HD22 0.02 0.01 0.10 -0.04 7.74 7.84 3hsuA1 SER 2 H -0.01 0.19 0.13 -0.55 8.46 8.22 3hsuA1 SER 2 HA -0.03 0.11 0.45 -0.75 4.49 4.27 3hsuA1 SER 2 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 3hsuA1 SER 2 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 3hsuA1 ILE 3 H -0.03 0.12 -0.08 -0.55 8.25 7.72 3hsuA1 ILE 3 HA -0.04 0.16 0.40 -0.75 4.18 3.95 3hsuA1 ILE 3 HB -0.01 -0.01 -0.02 -0.04 1.89 1.81 3hsuA1 ILE 3 HG12 0.00 0.11 -0.07 -0.04 1.49 1.49 3hsuA1 ILE 3 HG13 0.01 -0.06 0.01 -0.04 1.21 1.13 3hsuA1 ILE 3 HG23 -0.01 0.00 -0.25 -0.04 0.93 0.63 3hsuA1 ILE 3 HD13 0.04 0.03 -0.12 -0.04 0.88 0.80 3hsuA1 ASN 4 H -0.16 0.09 -0.29 -0.55 8.53 7.62 3hsuA1 ASN 4 HA -0.74 0.04 0.32 -0.75 4.76 3.62 3hsuA1 ASN 4 HB2 -0.29 0.17 0.05 -0.04 2.88 2.77 3hsuA1 ASN 4 HB3 -1.21 0.00 -0.05 -0.04 2.79 1.49 3hsuA1 ASN 4 HD21 0.15 0.02 0.07 -0.04 7.03 7.23 3hsuA1 ASN 4 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 3hsuA1 ALA 5 H -0.15 0.50 -0.34 -0.55 8.40 7.87 3hsuA1 ALA 5 HA -0.06 0.00 0.40 -0.75 4.34 3.93 3hsuA1 ALA 5 HB3 -0.04 0.06 0.09 -0.04 1.41 1.48 3hsuA1 CYS 6 H -0.08 0.40 -0.23 -0.55 8.50 8.04 3hsuA1 CYS 6 HA -0.02 0.02 0.39 -0.75 4.58 4.22 3hsuA1 CYS 6 HB2 -0.02 0.05 0.12 -0.04 2.97 3.07 3hsuA1 CYS 6 HB3 -0.04 0.11 0.17 -0.04 2.97 3.18 3hsuA1 LEU 7 H -0.11 0.57 -0.15 -0.55 8.37 8.13 3hsuA1 LEU 7 HA 0.01 0.00 0.35 -0.75 4.35 3.96 3hsuA1 LEU 7 HB2 -0.19 0.06 0.07 -0.04 1.64 1.54 3hsuA1 LEU 7 HB3 0.10 0.07 -0.09 -0.04 1.64 1.68 3hsuA1 LEU 7 HG -0.07 0.21 -0.05 -0.04 1.64 1.70 3hsuA1 LEU 7 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3hsuA1 LEU 7 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 3hsuA1 ALA 8 H -0.04 0.63 -0.16 -0.55 8.40 8.28 3hsuA1 ALA 8 HA 0.19 0.01 0.38 -0.75 4.34 4.17 3hsuA1 ALA 8 HB3 0.17 0.02 0.09 -0.04 1.41 1.65 3hsuA1 ALA 9 H 0.02 0.53 -0.23 -0.55 8.40 8.17 3hsuA1 ALA 9 HA 0.03 0.00 0.41 -0.75 4.34 4.03 3hsuA1 ALA 9 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3hsuA1 ALA 10 H 0.03 0.34 -0.50 -0.55 8.40 7.72 3hsuA1 ALA 10 HA 0.02 0.10 0.67 -0.75 4.34 4.38 3hsuA1 ALA 10 HB3 0.02 -0.02 0.05 -0.04 1.41 1.43 3hsuA1 ASP 11 H 0.05 0.43 -0.48 -0.55 8.40 7.85 3hsuA1 ASP 11 HA 0.05 0.06 0.28 -0.75 4.63 4.26 3hsuA1 ASP 11 HB2 0.02 0.01 -0.28 -0.04 2.71 2.43 3hsuA1 ASP 11 HB3 0.02 0.09 0.17 -0.04 2.70 2.94 3hsuA1 VAL 12 H 0.08 0.69 -0.12 -0.55 8.24 8.34 3hsuA1 VAL 12 HA 0.04 0.05 0.80 -0.75 4.13 4.27 3hsuA1 VAL 12 HB 0.07 -0.01 0.01 -0.04 2.12 2.16 3hsuA1 VAL 12 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 3hsuA1 VAL 12 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 3hsuA1 GLU 13 H 0.01 0.14 0.08 -0.55 8.60 8.29 3hsuA1 GLU 13 HA -0.02 0.06 0.38 -0.75 4.29 3.96 3hsuA1 GLU 13 HB2 -0.05 0.01 0.12 -0.04 2.09 2.13 3hsuA1 GLU 13 HB3 -0.07 0.07 0.09 -0.04 1.99 2.03 3hsuA1 GLU 13 HG2 -0.16 0.04 -0.02 -0.04 2.34 2.16 3hsuA1 GLU 13 HG3 -0.11 -0.00 0.05 -0.04 2.34 2.23 3hsuA1 PHE 14 H -0.35 0.25 0.23 -0.55 8.34 7.91 3hsuA1 PHE 14 HA -0.10 0.21 0.77 -0.75 4.62 4.75 3hsuA1 PHE 14 HB2 0.08 0.03 0.06 -0.04 3.15 3.28 3hsuA1 PHE 14 HB3 0.02 0.04 -0.19 -0.04 3.06 2.89 3hsuA1 PHE 14 HD2 0.09 0.19 -0.30 -0.04 7.28 7.22 3hsuA1 PHE 14 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 3hsuA1 PHE 14 HZ 0.04 0.00 -0.08 -0.04 7.32 7.24 3hsuA1 HIS 15 H 0.31 0.50 0.23 -0.55 8.41 8.90 3hsuA1 HIS 15 HA 0.09 0.08 0.84 -0.75 4.63 4.89 3hsuA1 HIS 15 HB2 0.34 0.04 0.04 -0.04 3.26 3.64 3hsuA1 HIS 15 HB3 0.45 0.01 -0.13 -0.04 3.20 3.48 3hsuA1 HIS 15 HD2 -0.06 0.04 -0.17 -0.04 6.97 6.74 3hsuA1 HIS 15 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 3hsuA1 GLU 16 H 0.21 0.09 0.15 -0.55 8.60 8.50 3hsuA1 GLU 16 HA 0.26 0.13 0.54 -0.75 4.29 4.47 3hsuA1 GLU 16 HB2 0.08 -0.06 0.04 -0.04 2.09 2.10 3hsuA1 GLU 16 HB3 0.05 -0.01 0.00 -0.04 1.99 2.00 3hsuA1 GLU 16 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 3hsuA1 GLU 16 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 3hsuA1 GLU 17 H -0.20 0.18 0.14 -0.55 8.60 8.18 3hsuA1 GLU 17 HA -1.74 0.10 0.29 -0.75 4.29 2.19 3hsuA1 GLU 17 HB2 -0.90 0.06 0.13 -0.04 2.09 1.34 3hsuA1 GLU 17 HB3 -0.47 -0.03 0.10 -0.04 1.99 1.54 3hsuA1 GLU 17 HG2 -0.59 -0.01 -0.14 -0.04 2.34 1.56 3hsuA1 GLU 17 HG3 -1.89 0.01 0.06 -0.04 2.34 0.49 3hsuA1 ASP 18 H -0.16 0.05 -0.26 -0.55 8.40 7.48 3hsuA1 ASP 18 HA -0.13 0.25 0.73 -0.75 4.63 4.72 3hsuA1 ASP 18 HB2 -0.05 0.03 0.14 -0.04 2.71 2.80 3hsuA1 ASP 18 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 3hsuA1 SER 19 H 0.04 0.40 -0.47 -0.55 8.46 7.88 3hsuA1 SER 19 HA 0.04 0.28 1.01 -0.75 4.49 5.06 3hsuA1 SER 19 HB2 0.06 -0.10 0.16 -0.04 3.95 4.03 3hsuA1 SER 19 HB3 0.07 0.03 -0.07 -0.04 3.93 3.92 3hsuA1 GLU 20 H 0.04 0.20 0.17 -0.55 8.60 8.46 3hsuA1 GLU 20 HA 0.05 0.16 0.44 -0.75 4.29 4.18 3hsuA1 GLU 20 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 3hsuA1 GLU 20 HB3 0.04 0.06 0.00 -0.04 1.99 2.05 3hsuA1 GLU 20 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 3hsuA1 GLU 20 HG3 0.03 -0.02 0.06 -0.04 2.34 2.38 3hsuA1 GLY 21 H -0.01 0.05 -0.11 -0.55 8.43 7.81 3hsuA1 GLY 21 HA2 -0.16 0.12 0.39 -0.51 4.01 3.85 3hsuA1 GLY 21 HA3 -0.42 0.05 0.25 -0.51 4.01 3.39 3hsuA1 TRP 22 H 0.07 0.05 -0.35 -0.55 7.97 7.19 3hsuA1 TRP 22 HA -0.10 0.03 0.37 -0.75 4.62 4.17 3hsuA1 TRP 22 HB2 0.04 0.04 -0.04 -0.04 3.23 3.22 3hsuA1 TRP 22 HB3 0.00 0.12 0.11 -0.04 3.23 3.42 3hsuA1 TRP 22 HD1 0.06 0.01 -0.38 -0.04 7.22 6.87 3hsuA1 TRP 22 HE1 0.10 0.04 -0.02 -0.04 10.20 10.27 3hsuA1 TRP 22 HE3 0.19 -0.02 -0.42 -0.04 7.59 7.30 3hsuA1 TRP 22 HZ2 0.12 0.11 -0.03 -0.04 7.44 7.60 3hsuA1 TRP 22 HZ3 0.14 -0.11 -0.03 -0.04 7.13 7.09 3hsuA1 TRP 22 HH2 0.10 0.14 -0.42 -0.04 7.19 6.97 3hsuA1 ASP 23 H 0.20 0.46 -0.12 -0.55 8.40 8.39 3hsuA1 ASP 23 HA 0.25 0.07 0.29 -0.75 4.63 4.48 3hsuA1 ASP 23 HB2 0.09 0.02 0.09 -0.04 2.71 2.86 3hsuA1 ASP 23 HB3 0.09 -0.01 0.02 -0.04 2.70 2.76 3hsuA1 MET 24 H 0.02 0.23 -0.55 -0.55 8.47 7.62 3hsuA1 MET 24 HA 0.10 0.14 0.68 -0.75 4.52 4.68 3hsuA1 MET 24 HB2 0.06 -0.04 0.05 -0.04 2.15 2.18 3hsuA1 MET 24 HB3 0.02 -0.01 0.19 -0.04 2.03 2.19 3hsuA1 MET 24 HG2 0.11 0.09 -0.22 -0.04 2.63 2.56 3hsuA1 MET 24 HG3 0.10 -0.01 -0.06 -0.04 2.56 2.55 3hsuA1 MET 24 HE3 0.15 0.00 0.05 -0.04 2.10 2.26 3hsuA1 ASP 25 H -0.04 0.49 0.15 -0.55 8.40 8.45 3hsuA1 ASP 25 HA 0.07 0.14 0.51 -0.75 4.63 4.60 3hsuA1 ASP 25 HB2 0.06 0.03 0.06 -0.04 2.71 2.81 3hsuA1 ASP 25 HB3 0.01 -0.07 0.06 -0.04 2.70 2.66 3hsuA1 GLY 26 H -0.13 0.56 -0.23 -0.55 8.43 8.09 3hsuA1 GLY 26 HA2 -0.28 0.02 0.60 -0.51 4.01 3.85 3hsuA1 GLY 26 HA3 -0.57 0.01 0.31 -0.51 4.01 3.24 3hsuA1 THR 27 H 0.15 0.31 -0.57 -0.55 8.28 7.62 3hsuA1 THR 27 HA 0.10 0.07 0.85 -0.75 4.39 4.65 3hsuA1 THR 27 HB 0.16 0.11 0.13 -0.04 4.32 4.68 3hsuA1 THR 27 HG23 -0.14 0.01 -0.11 -0.04 1.22 0.93 3hsuA1 ALA 28 H -0.14 0.07 0.07 -0.55 8.40 7.85 3hsuA1 ALA 28 HA 0.24 0.03 0.35 -0.75 4.34 4.19 3hsuA1 ALA 28 HB3 -0.51 -0.03 0.03 -0.04 1.41 0.85 3hsuA1 PHE 29 H 0.24 0.11 0.19 -0.55 8.34 8.32 3hsuA1 PHE 29 HA -0.14 0.25 0.50 -0.75 4.62 4.48 3hsuA1 PHE 29 HB2 -0.14 0.11 0.16 -0.04 3.15 3.23 3hsuA1 PHE 29 HB3 -0.03 -0.05 0.21 -0.04 3.06 3.14 3hsuA1 PHE 29 HD2 0.05 0.18 -0.10 -0.04 7.28 7.37 3hsuA1 PHE 29 HE2 0.28 -0.02 -0.20 -0.04 7.38 7.39 3hsuA1 PHE 29 HZ 0.25 -0.01 -0.15 -0.04 7.32 7.37 3hsuA1 ASN 30 H -0.03 0.08 -0.14 -0.55 8.53 7.89 3hsuA1 ASN 30 HA -0.47 0.15 0.68 -0.75 4.76 4.37 3hsuA1 ASN 30 HB2 -0.31 -0.00 0.04 -0.04 2.88 2.56 3hsuA1 ASN 30 HB3 -0.37 0.04 0.11 -0.04 2.79 2.52 3hsuA1 ASN 30 HD21 -1.30 0.46 0.15 -0.04 7.03 6.30 3hsuA1 ASN 30 HD22 -1.01 0.14 0.12 -0.04 7.74 6.95 3hsuA1 LEU 31 H -0.36 0.82 0.37 -0.55 8.37 8.65 3hsuA1 LEU 31 HA -0.25 0.09 0.27 -0.75 4.35 3.71 3hsuA1 LEU 31 HB2 -0.26 -0.04 0.04 -0.04 1.64 1.34 3hsuA1 LEU 31 HB3 -0.13 -0.01 0.04 -0.04 1.64 1.50 3hsuA1 LEU 31 HG -0.19 0.11 0.06 -0.04 1.64 1.58 3hsuA1 LEU 31 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.46 3hsuA1 LEU 31 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.54 3hsuA1 ARG 32 H -0.78 -0.02 -0.29 -0.55 8.46 6.82 3hsuA1 ARG 32 HA -0.68 0.10 0.46 -0.75 4.34 3.47 3hsuA1 ARG 32 HB2 -1.82 -0.12 0.10 -0.04 1.90 0.02 3hsuA1 ARG 32 HB3 -0.81 0.06 0.07 -0.04 1.80 1.08 3hsuA1 ARG 32 HG2 -0.33 0.04 -0.05 -0.04 1.67 1.29 3hsuA1 ARG 32 HG3 -0.48 -0.02 0.05 -0.04 1.67 1.18 3hsuA1 ARG 32 HD2 -0.46 -0.04 -0.05 -0.04 3.22 2.63 3hsuA1 ARG 32 HD3 -0.97 -0.05 -0.13 -0.04 3.22 2.03 3hsuA1 VAL 33 H -0.50 0.31 -0.39 -0.55 8.24 7.11 3hsuA1 VAL 33 HA -0.50 0.23 0.82 -0.75 4.13 3.93 3hsuA1 VAL 33 HB -0.27 0.01 0.02 -0.04 2.12 1.84 3hsuA1 VAL 33 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 3hsuA1 VAL 33 HG23 -0.34 -0.03 -0.01 -0.04 0.95 0.53 3hsuA1 ASP 34 H -0.47 0.28 -0.24 -0.55 8.40 7.42 3hsuA1 ASP 34 HA -0.57 -0.02 0.68 -0.75 4.63 3.97 3hsuA1 ASP 34 HB2 -0.26 0.02 0.05 -0.04 2.71 2.48 3hsuA1 ASP 34 HB3 -0.23 0.02 0.08 -0.04 2.70 2.53 3hsuA1 TYR 35 H -0.60 0.15 0.16 -0.55 8.29 7.44 3hsuA1 TYR 35 HA -0.04 0.20 0.87 -0.75 4.56 4.84 3hsuA1 TYR 35 HB2 -0.15 -0.00 -0.16 -0.04 3.06 2.71 3hsuA1 TYR 35 HB3 0.04 -0.06 -0.39 -0.04 2.98 2.53 3hsuA1 TYR 35 HD2 -0.18 -0.05 -0.14 -0.04 7.15 6.74 3hsuA1 TYR 35 HE2 -0.11 0.04 -0.15 -0.04 6.85 6.59 3hsuA1 ASP 36 H 0.28 0.09 0.09 -0.55 8.40 8.31 3hsuA1 ASP 36 HA 0.37 0.29 0.88 -0.75 4.63 5.42 3hsuA1 ASP 36 HB2 0.23 0.02 0.02 -0.04 2.71 2.94 3hsuA1 ASP 36 HB3 0.22 -0.10 0.22 -0.04 2.70 3.00 3hsuA1 PRO 37 HA 0.22 -0.02 0.61 -0.51 4.44 4.75 3hsuA1 PRO 37 HB2 -0.02 0.07 0.15 -0.04 2.28 2.44 3hsuA1 PRO 37 HB3 -0.01 0.04 0.15 -0.04 2.02 2.15 3hsuA1 PRO 37 HG2 -0.58 -0.06 -0.04 -0.04 2.03 1.31 3hsuA1 PRO 37 HG3 -0.50 0.05 0.03 -0.04 2.03 1.57 3hsuA1 PRO 37 HD2 0.26 0.11 0.29 -0.04 3.68 4.30 3hsuA1 PRO 37 HD3 0.37 0.26 0.11 -0.04 3.65 4.35 3hsuA1 ALA 38 H 0.20 0.51 0.05 -0.55 8.40 8.61 3hsuA1 ALA 38 HA 0.22 0.07 0.46 -0.75 4.34 4.33 3hsuA1 ALA 38 HB3 0.13 0.01 -0.15 -0.04 1.41 1.36 3hsuA1 ALA 39 H 0.19 0.33 -0.01 -0.55 8.40 8.37 3hsuA1 ALA 39 HA 0.59 0.10 0.36 -0.75 4.34 4.64 3hsuA1 ALA 39 HB3 0.14 0.02 -0.11 -0.04 1.41 1.42 3hsuA1 ILE 40 H 0.31 0.21 0.11 -0.55 8.25 8.33 3hsuA1 ILE 40 HA -0.06 0.33 1.10 -0.75 4.18 4.80 3hsuA1 ILE 40 HB 0.04 -0.14 0.12 -0.04 1.89 1.87 3hsuA1 ILE 40 HG12 -0.45 0.11 -0.11 -0.04 1.49 0.99 3hsuA1 ILE 40 HG13 -0.97 -0.10 -0.41 -0.04 1.21 -0.32 3hsuA1 ILE 40 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 3hsuA1 ILE 40 HD13 -0.93 0.01 -0.14 -0.04 0.88 -0.22 3hsuA1 ALA 41 H 0.00 0.80 0.34 -0.55 8.40 8.99 3hsuA1 ALA 41 HA 0.08 0.20 0.85 -0.75 4.34 4.71 3hsuA1 ALA 41 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 3hsuA1 ILE 42 H -0.01 0.73 0.08 -0.55 8.25 8.50 3hsuA1 ILE 42 HA -0.06 0.34 0.95 -0.75 4.18 4.65 3hsuA1 ILE 42 HB -0.11 -0.09 0.06 -0.04 1.89 1.70 3hsuA1 ILE 42 HG12 -0.26 0.05 -0.22 -0.04 1.49 1.02 3hsuA1 ILE 42 HG13 -0.27 -0.05 -0.64 -0.04 1.21 0.21 3hsuA1 ILE 42 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 3hsuA1 ILE 42 HD13 -0.76 -0.03 -0.25 -0.04 0.88 -0.19 3hsuA1 PRO 43 HA -0.01 0.01 0.48 -0.51 4.44 4.41 3hsuA1 PRO 43 HB2 -0.01 -0.03 -0.07 -0.04 2.28 2.13 3hsuA1 PRO 43 HB3 0.00 0.06 -0.22 -0.04 2.02 1.82 3hsuA1 PRO 43 HG2 -0.01 0.03 -0.09 -0.04 2.03 1.92 3hsuA1 PRO 43 HG3 -0.01 0.02 -0.13 -0.04 2.03 1.87 3hsuA1 PRO 43 HD2 -0.02 0.38 -0.08 -0.04 3.68 3.92 3hsuA1 PRO 43 HD3 -0.01 0.06 -0.29 -0.04 3.65 3.37 3hsuA1 ARG 44 H -0.01 0.03 0.23 -0.55 8.46 8.16 3hsuA1 ARG 44 HA -0.04 0.22 0.76 -0.75 4.34 4.53 3hsuA1 ARG 44 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.88 3hsuA1 ARG 44 HB3 -0.04 0.01 0.15 -0.04 1.80 1.88 3hsuA1 ARG 44 HG2 -0.04 0.12 -0.42 -0.04 1.67 1.29 3hsuA1 ARG 44 HG3 -0.04 0.00 0.01 -0.04 1.67 1.60 3hsuA1 ARG 44 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.10 3hsuA1 ARG 44 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.11 3hsuA1 SER 45 H -0.01 0.10 0.17 -0.55 8.46 8.17 3hsuA1 SER 45 HA -0.02 0.22 0.60 -0.75 4.49 4.55 3hsuA1 SER 45 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 3hsuA1 SER 45 HB3 -0.01 0.24 -0.16 -0.04 3.93 3.96 3hsuA1 THR 46 H -0.01 0.25 0.15 -0.55 8.28 8.12 3hsuA1 THR 46 HA -0.01 0.11 0.41 -0.75 4.39 4.14 3hsuA1 THR 46 HB -0.00 0.01 0.08 -0.04 4.32 4.38 3hsuA1 THR 46 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 3hsuA1 GLU 47 H 0.00 0.11 -0.10 -0.55 8.60 8.06 3hsuA1 GLU 47 HA 0.01 0.13 0.39 -0.75 4.29 4.07 3hsuA1 GLU 47 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3hsuA1 GLU 47 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 3hsuA1 GLU 47 HG2 0.01 0.05 -0.20 -0.04 2.34 2.17 3hsuA1 GLU 47 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3hsuA1 ASP 48 H 0.00 -0.00 -0.39 -0.55 8.40 7.46 3hsuA1 ASP 48 HA 0.01 0.19 0.39 -0.75 4.63 4.46 3hsuA1 ASP 48 HB2 -0.00 -0.06 0.25 -0.04 2.71 2.85 3hsuA1 ASP 48 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 3hsuA1 ILE 49 H 0.00 0.37 -0.18 -0.55 8.25 7.90 3hsuA1 ILE 49 HA 0.01 0.04 0.39 -0.75 4.18 3.86 3hsuA1 ILE 49 HB -0.00 0.14 0.15 -0.04 1.89 2.14 3hsuA1 ILE 49 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 3hsuA1 ILE 49 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 3hsuA1 ILE 49 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 3hsuA1 ILE 49 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 3hsuA1 ALA 50 H 0.02 0.43 -0.13 -0.55 8.40 8.17 3hsuA1 ALA 50 HA 0.05 0.02 0.40 -0.75 4.34 4.05 3hsuA1 ALA 50 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 3hsuA1 ALA 51 H 0.02 0.52 -0.16 -0.55 8.40 8.24 3hsuA1 ALA 51 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3hsuA1 ALA 51 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3hsuA1 ALA 52 H 0.03 0.52 -0.23 -0.55 8.40 8.17 3hsuA1 ALA 52 HA 0.03 0.01 0.37 -0.75 4.34 3.99 3hsuA1 ALA 52 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 3hsuA1 VAL 53 H 0.06 0.57 -0.17 -0.55 8.24 8.15 3hsuA1 VAL 53 HA 0.12 0.01 0.35 -0.75 4.13 3.85 3hsuA1 VAL 53 HB 0.10 0.12 0.14 -0.04 2.12 2.43 3hsuA1 VAL 53 HG13 0.14 0.00 -0.17 -0.04 0.97 0.91 3hsuA1 VAL 53 HG23 0.20 0.04 -0.06 -0.04 0.95 1.09 3hsuA1 GLN 54 H 0.04 0.51 -0.24 -0.55 8.47 8.23 3hsuA1 GLN 54 HA 0.02 0.02 0.35 -0.75 4.36 3.99 3hsuA1 GLN 54 HB2 0.02 0.05 0.10 -0.04 2.15 2.29 3hsuA1 GLN 54 HB3 0.02 0.15 0.11 -0.04 2.02 2.25 3hsuA1 GLN 54 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 3hsuA1 GLN 54 HG3 0.01 -0.03 -0.12 -0.04 2.39 2.20 3hsuA1 GLN 54 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 3hsuA1 GLN 54 HE22 0.00 -0.04 0.04 -0.04 7.69 7.64 3hsuA1 CYS 55 H 0.02 0.42 -0.34 -0.55 8.50 8.05 3hsuA1 CYS 55 HA 0.00 0.01 0.42 -0.75 4.58 4.26 3hsuA1 CYS 55 HB2 0.01 0.18 0.12 -0.04 2.97 3.25 3hsuA1 CYS 55 HB3 -0.00 -0.09 -0.03 -0.04 2.97 2.80 3hsuA1 GLY 56 H 0.03 0.50 -0.15 -0.55 8.43 8.27 3hsuA1 GLY 56 HA2 0.02 -0.05 0.40 -0.51 4.01 3.87 3hsuA1 GLY 56 HA3 0.04 0.09 0.26 -0.51 4.01 3.88 3hsuA1 LEU 57 H 0.01 0.51 -0.22 -0.55 8.37 8.13 3hsuA1 LEU 57 HA -0.02 0.06 0.44 -0.75 4.35 4.07 3hsuA1 LEU 57 HB2 -0.01 0.12 0.17 -0.04 1.64 1.87 3hsuA1 LEU 57 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 3hsuA1 LEU 57 HG -0.01 0.21 0.02 -0.04 1.64 1.82 3hsuA1 LEU 57 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3hsuA1 LEU 57 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 3hsuA1 ASP 58 H -0.00 0.53 -0.11 -0.55 8.40 8.27 3hsuA1 ASP 58 HA -0.01 0.01 0.39 -0.75 4.63 4.27 3hsuA1 ASP 58 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 3hsuA1 ASP 58 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.60 3hsuA1 ALA 59 H -0.00 0.37 -0.36 -0.55 8.40 7.86 3hsuA1 ALA 59 HA -0.00 0.02 0.52 -0.75 4.34 4.13 3hsuA1 ALA 59 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 3hsuA1 GLY 60 H -0.01 0.34 -0.29 -0.55 8.43 7.92 3hsuA1 GLY 60 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 3hsuA1 GLY 60 HA3 -0.01 0.01 0.50 -0.51 4.01 4.00 3hsuA1 VAL 61 H -0.01 0.33 0.04 -0.55 8.24 8.06 3hsuA1 VAL 61 HA -0.05 0.20 0.97 -0.75 4.13 4.50 3hsuA1 VAL 61 HB -0.01 0.11 0.22 -0.04 2.12 2.39 3hsuA1 VAL 61 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 3hsuA1 VAL 61 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 3hsuA1 GLN 62 H -0.22 0.12 0.19 -0.55 8.47 8.02 3hsuA1 GLN 62 HA -0.07 0.19 0.71 -0.75 4.36 4.43 3hsuA1 GLN 62 HB2 -0.98 -0.10 0.08 -0.04 2.15 1.11 3hsuA1 GLN 62 HB3 -0.18 0.13 0.03 -0.04 2.02 1.96 3hsuA1 GLN 62 HG2 -0.10 0.12 0.09 -0.04 2.40 2.47 3hsuA1 GLN 62 HG3 -0.18 -0.09 0.03 -0.04 2.39 2.11 3hsuA1 GLN 62 HE21 0.03 -0.13 -0.10 -0.04 6.97 6.73 3hsuA1 GLN 62 HE22 -0.02 0.42 0.10 -0.04 7.69 8.15 3hsuA1 ILE 63 H 0.16 0.78 0.34 -0.55 8.25 8.98 3hsuA1 ILE 63 HA 0.14 0.18 1.01 -0.75 4.18 4.75 3hsuA1 ILE 63 HB 0.46 -0.07 0.00 -0.04 1.89 2.25 3hsuA1 ILE 63 HG12 0.09 -0.04 -0.19 -0.04 1.49 1.31 3hsuA1 ILE 63 HG13 0.09 0.14 -0.23 -0.04 1.21 1.16 3hsuA1 ILE 63 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.78 3hsuA1 ILE 63 HD13 0.13 -0.05 -0.02 -0.04 0.88 0.90 3hsuA1 SER 64 H 0.13 0.67 0.16 -0.55 8.46 8.87 3hsuA1 SER 64 HA 0.10 0.14 1.02 -0.75 4.49 5.01 3hsuA1 SER 64 HB2 0.12 0.02 -0.28 -0.04 3.95 3.77 3hsuA1 SER 64 HB3 0.22 0.05 -0.40 -0.04 3.93 3.76 3hsuA1 ALA 65 H -0.03 0.12 0.15 -0.55 8.40 8.10 3hsuA1 ALA 65 HA -0.03 0.13 0.72 -0.75 4.34 4.41 3hsuA1 ALA 65 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 3hsuA1 LYS 66 H -0.01 0.73 0.39 -0.55 8.42 8.97 3hsuA1 LYS 66 HA 0.05 -0.05 0.96 -0.75 4.32 4.52 3hsuA1 LYS 66 HB2 -0.10 0.28 -0.04 -0.04 1.87 1.97 3hsuA1 LYS 66 HB3 -0.06 0.00 0.17 -0.04 1.79 1.87 3hsuA1 LYS 66 HG2 0.03 -0.07 -0.27 -0.04 1.46 1.11 3hsuA1 LYS 66 HG3 0.03 -0.20 0.01 -0.04 1.46 1.26 3hsuA1 LYS 66 HD2 -0.33 0.11 -0.09 -0.04 1.69 1.34 3hsuA1 LYS 66 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.49 3hsuA1 LYS 66 HE2 0.09 -0.08 -0.17 -0.04 2.99 2.79 3hsuA1 LYS 66 HE3 0.14 -0.09 -0.05 -0.04 2.99 2.95 3hsuA1 GLY 67 H 0.08 -0.03 0.12 -0.55 8.43 8.05 3hsuA1 GLY 67 HA2 0.07 0.29 0.78 -0.51 4.01 4.65 3hsuA1 GLY 67 HA3 0.09 -0.14 0.46 -0.51 4.01 3.91 3hsuA1 GLY 68 H 0.06 -0.12 0.26 -0.55 8.43 8.09 3hsuA1 GLY 68 HA2 -0.00 0.42 0.81 -0.51 4.01 4.72 3hsuA1 GLY 68 HA3 -0.00 -0.01 0.41 -0.51 4.01 3.90 3hsuA1 GLY 69 H 0.09 -0.13 -0.01 -0.55 8.43 7.83 3hsuA1 GLY 69 HA2 0.14 -0.08 0.32 -0.51 4.01 3.88 3hsuA1 GLY 69 HA3 0.14 0.30 0.38 -0.51 4.01 4.32 3hsuA1 HIS 70 H 0.12 -0.13 -0.19 -0.55 8.41 7.67 3hsuA1 HIS 70 HA -0.02 0.35 0.79 -0.75 4.63 5.00 3hsuA1 HIS 70 HB2 -0.08 -0.18 0.00 -0.04 3.26 2.97 3hsuA1 HIS 70 HB3 -0.05 0.01 0.04 -0.04 3.20 3.16 3hsuA1 HIS 70 HD2 -0.24 0.23 -0.28 -0.04 6.97 6.63 3hsuA1 HIS 70 HE1 -0.95 0.03 -0.10 -0.04 7.75 6.69 3hsuA1 SER 71 H 0.11 -0.07 -0.16 -0.55 8.46 7.79 3hsuA1 SER 71 HA -0.06 0.20 0.48 -0.75 4.49 4.35 3hsuA1 SER 71 HB2 0.06 0.08 0.08 -0.04 3.95 4.13 3hsuA1 SER 71 HB3 0.08 0.06 0.10 -0.04 3.93 4.13 3hsuA1 TYR 72 H -0.04 0.20 0.21 -0.55 8.29 8.11 3hsuA1 TYR 72 HA 0.19 0.15 0.43 -0.75 4.56 4.58 3hsuA1 TYR 72 HB2 0.11 0.02 0.08 -0.04 3.06 3.22 3hsuA1 TYR 72 HB3 0.13 0.02 0.13 -0.04 2.98 3.22 3hsuA1 TYR 72 HD2 0.38 0.05 -0.10 -0.04 7.15 7.44 3hsuA1 TYR 72 HE2 0.31 0.01 0.03 -0.04 6.85 7.16 3hsuA1 GLY 73 H -0.24 -0.10 -0.38 -0.55 8.43 7.16 3hsuA1 GLY 73 HA2 -0.19 0.31 0.80 -0.51 4.01 4.42 3hsuA1 GLY 73 HA3 -0.66 0.01 0.20 -0.51 4.01 3.05 3hsuA1 SER 74 H -0.17 0.32 -0.31 -0.55 8.46 7.76 3hsuA1 SER 74 HA 0.04 0.00 0.32 -0.75 4.49 4.10 3hsuA1 SER 74 HB2 0.03 0.23 0.03 -0.04 3.95 4.19 3hsuA1 SER 74 HB3 -0.27 -0.07 0.19 -0.04 3.93 3.73 3hsuA1 TYR 75 H -0.16 0.02 -0.13 -0.55 8.29 7.46 3hsuA1 TYR 75 HA 0.13 0.14 0.37 -0.75 4.56 4.44 3hsuA1 TYR 75 HB2 0.16 -0.06 0.01 -0.04 3.06 3.13 3hsuA1 TYR 75 HB3 0.22 0.09 0.04 -0.04 2.98 3.29 3hsuA1 TYR 75 HD2 0.00 -0.01 -0.16 -0.04 7.15 6.95 3hsuA1 TYR 75 HE2 0.00 0.07 -0.08 -0.04 6.85 6.80 3hsuA1 GLY 76 H 0.26 0.01 -0.38 -0.55 8.43 7.77 3hsuA1 GLY 76 HA2 0.13 0.40 0.49 -0.51 4.01 4.52 3hsuA1 GLY 76 HA3 0.13 -0.10 0.28 -0.51 4.01 3.81 3hsuA1 PHE 77 H 0.43 0.24 -0.41 -0.55 8.34 8.05 3hsuA1 PHE 77 HA 0.02 0.19 0.63 -0.75 4.62 4.70 3hsuA1 PHE 77 HB2 0.09 0.10 0.08 -0.04 3.15 3.37 3hsuA1 PHE 77 HB3 0.04 0.09 0.03 -0.04 3.06 3.18 3hsuA1 PHE 77 HD2 0.06 -0.14 -0.12 -0.04 7.28 7.05 3hsuA1 PHE 77 HE2 0.01 0.17 -0.04 -0.04 7.38 7.47 3hsuA1 PHE 77 HZ 0.01 0.07 -0.69 -0.04 7.32 6.68 3hsuA1 GLY 78 H 0.17 0.08 -0.40 -0.55 8.43 7.73 3hsuA1 GLY 78 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 3hsuA1 GLY 78 HA3 -0.69 0.26 0.65 -0.51 4.01 3.72 3hsuA1 GLY 79 H 0.06 0.21 -0.07 -0.55 8.43 8.09 3hsuA1 GLY 79 HA2 -0.07 0.29 0.20 -0.51 4.01 3.92 3hsuA1 GLY 79 HA3 0.18 -0.11 0.40 -0.51 4.01 3.97 3hsuA1 GLU 80 H -0.46 0.30 -0.40 -0.55 8.60 7.50 3hsuA1 GLU 80 HA -1.49 0.07 0.38 -0.75 4.29 2.49 3hsuA1 GLU 80 HB2 -0.18 -0.09 0.12 -0.04 2.09 1.90 3hsuA1 GLU 80 HB3 -0.23 0.11 -0.21 -0.04 1.99 1.62 3hsuA1 GLU 80 HG2 -0.24 -0.02 -0.35 -0.04 2.34 1.69 3hsuA1 GLU 80 HG3 -0.02 0.30 -0.37 -0.04 2.34 2.20 3hsuA1 ASP 81 H -0.09 0.10 0.11 -0.55 8.40 7.97 3hsuA1 ASP 81 HA 0.17 0.06 0.48 -0.75 4.63 4.58 3hsuA1 ASP 81 HB2 0.11 0.02 0.06 -0.04 2.71 2.87 3hsuA1 ASP 81 HB3 0.17 0.13 0.22 -0.04 2.70 3.18 3hsuA1 GLY 82 H 0.20 0.62 0.27 -0.55 8.43 8.97 3hsuA1 GLY 82 HA2 0.17 -0.00 0.35 -0.51 4.01 4.01 3hsuA1 GLY 82 HA3 0.16 0.10 0.42 -0.51 4.01 4.18 3hsuA1 HIS 83 H 0.30 0.18 -0.08 -0.55 8.41 8.26 3hsuA1 HIS 83 HA 0.07 0.25 0.94 -0.75 4.63 5.15 3hsuA1 HIS 83 HB2 0.09 0.14 -0.06 -0.04 3.26 3.39 3hsuA1 HIS 83 HB3 0.08 0.00 -0.21 -0.04 3.20 3.02 3hsuA1 HIS 83 HD2 0.05 0.03 -0.39 -0.04 6.97 6.62 3hsuA1 HIS 83 HE1 0.07 0.21 0.03 -0.04 7.75 8.02 3hsuA1 LEU 84 H 0.11 0.73 0.30 -0.55 8.37 8.96 3hsuA1 LEU 84 HA 0.09 -0.03 0.65 -0.75 4.35 4.31 3hsuA1 LEU 84 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 3hsuA1 LEU 84 HB3 0.07 0.11 0.13 -0.04 1.64 1.91 3hsuA1 LEU 84 HG 0.06 -0.05 -0.41 -0.04 1.64 1.19 3hsuA1 LEU 84 HD13 0.05 0.01 -0.20 -0.04 0.93 0.74 3hsuA1 LEU 84 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 3hsuA1 MET 85 H 0.01 0.65 0.41 -0.55 8.47 8.98 3hsuA1 MET 85 HA -0.02 0.30 0.93 -0.75 4.52 4.98 3hsuA1 MET 85 HB2 -0.21 0.05 0.10 -0.04 2.15 2.05 3hsuA1 MET 85 HB3 -0.19 0.05 0.28 -0.04 2.03 2.12 3hsuA1 MET 85 HG2 -0.16 -0.17 -0.41 -0.04 2.63 1.85 3hsuA1 MET 85 HG3 -0.20 0.08 -0.14 -0.04 2.56 2.26 3hsuA1 MET 85 HE3 -1.24 0.04 -0.16 -0.04 2.10 0.71 3hsuA1 LEU 86 H -0.03 0.71 0.28 -0.55 8.37 8.78 3hsuA1 LEU 86 HA -0.02 0.16 0.89 -0.75 4.35 4.62 3hsuA1 LEU 86 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 3hsuA1 LEU 86 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 3hsuA1 LEU 86 HG 0.00 -0.01 -0.08 -0.04 1.64 1.51 3hsuA1 LEU 86 HD13 0.03 0.03 -0.43 -0.04 0.93 0.52 3hsuA1 LEU 86 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 3hsuA1 GLU 87 H -0.05 0.68 0.18 -0.55 8.60 8.86 3hsuA1 GLU 87 HA -0.03 0.04 0.69 -0.75 4.29 4.23 3hsuA1 GLU 87 HB2 -0.06 0.04 0.07 -0.04 2.09 2.09 3hsuA1 GLU 87 HB3 -0.05 0.10 0.20 -0.04 1.99 2.20 3hsuA1 GLU 87 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 3hsuA1 GLU 87 HG3 0.03 -0.14 -0.15 -0.04 2.34 2.04 3hsuA1 LEU 88 H 0.01 0.65 0.44 -0.55 8.37 8.92 3hsuA1 LEU 88 HA 0.02 0.18 0.75 -0.75 4.35 4.54 3hsuA1 LEU 88 HB2 0.05 0.11 0.10 -0.04 1.64 1.87 3hsuA1 LEU 88 HB3 0.04 -0.12 0.07 -0.04 1.64 1.59 3hsuA1 LEU 88 HG 0.01 0.20 0.06 -0.04 1.64 1.86 3hsuA1 LEU 88 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3hsuA1 LEU 88 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 3hsuA1 ASP 89 H 0.06 0.14 -0.10 -0.55 8.40 7.95 3hsuA1 ASP 89 HA 0.11 0.23 0.37 -0.75 4.63 4.59 3hsuA1 ASP 89 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 3hsuA1 ASP 89 HB3 0.06 0.17 0.18 -0.04 2.70 3.07 3hsuA1 ARG 90 H 0.08 0.17 -0.65 -0.55 8.46 7.50 3hsuA1 ARG 90 HA 0.30 0.08 0.62 -0.75 4.34 4.59 3hsuA1 ARG 90 HB2 -0.01 0.14 -0.03 -0.04 1.90 1.96 3hsuA1 ARG 90 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.70 3hsuA1 ARG 90 HG2 -0.17 0.02 -0.04 -0.04 1.67 1.44 3hsuA1 ARG 90 HG3 -0.34 -0.04 0.01 -0.04 1.67 1.25 3hsuA1 ARG 90 HD2 0.07 -0.02 -0.27 -0.04 3.22 2.95 3hsuA1 ARG 90 HD3 -0.00 0.05 -0.13 -0.04 3.22 3.10 3hsuA1 MET 91 H 0.09 0.58 -0.14 -0.55 8.47 8.46 3hsuA1 MET 91 HA -0.13 0.10 0.78 -0.75 4.52 4.52 3hsuA1 MET 91 HB2 0.03 0.12 0.22 -0.04 2.15 2.48 3hsuA1 MET 91 HB3 -0.00 -0.09 0.06 -0.04 2.03 1.96 3hsuA1 MET 91 HG2 -0.04 0.04 -0.21 -0.04 2.63 2.39 3hsuA1 MET 91 HG3 -0.01 0.17 -0.14 -0.04 2.56 2.54 3hsuA1 MET 91 HE3 -0.01 0.00 -0.23 -0.04 2.10 1.81 3hsuA1 TYR 92 H -0.60 0.23 -0.09 -0.55 8.29 7.28 3hsuA1 TYR 92 HA 0.04 0.16 0.76 -0.75 4.56 4.77 3hsuA1 TYR 92 HB2 -0.23 -0.08 0.09 -0.04 3.06 2.81 3hsuA1 TYR 92 HB3 -0.09 0.18 -0.41 -0.04 2.98 2.62 3hsuA1 TYR 92 HD2 -0.33 0.07 -0.35 -0.04 7.15 6.50 3hsuA1 TYR 92 HE2 0.07 -0.00 -0.02 -0.04 6.85 6.86 3hsuA1 ARG 93 H -0.11 0.05 0.02 -0.55 8.46 7.87 3hsuA1 ARG 93 HA 0.12 0.07 0.41 -0.75 4.34 4.19 3hsuA1 ARG 93 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 3hsuA1 ARG 93 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 3hsuA1 ARG 93 HG2 0.06 0.06 -0.40 -0.04 1.67 1.35 3hsuA1 ARG 93 HG3 0.04 0.03 -0.01 -0.04 1.67 1.69 3hsuA1 ARG 93 HD2 0.02 0.03 -0.09 -0.04 3.22 3.14 3hsuA1 ARG 93 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 3hsuA1 VAL 94 H 0.18 0.20 0.21 -0.55 8.24 8.29 3hsuA1 VAL 94 HA 0.12 0.30 1.00 -0.75 4.13 4.80 3hsuA1 VAL 94 HB 0.06 -0.04 0.12 -0.04 2.12 2.23 3hsuA1 VAL 94 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 3hsuA1 VAL 94 HG23 0.20 0.04 -0.12 -0.04 0.95 1.03 3hsuA1 SER 95 H 0.08 0.63 0.23 -0.55 8.46 8.85 3hsuA1 SER 95 HA 0.03 0.16 0.91 -0.75 4.49 4.84 3hsuA1 SER 95 HB2 0.04 -0.01 -0.15 -0.04 3.95 3.79 3hsuA1 SER 95 HB3 0.05 -0.03 0.10 -0.04 3.93 4.00 3hsuA1 VAL 96 H 0.01 0.22 0.11 -0.55 8.24 8.03 3hsuA1 VAL 96 HA 0.03 0.25 0.79 -0.75 4.13 4.45 3hsuA1 VAL 96 HB -0.01 0.03 0.11 -0.04 2.12 2.22 3hsuA1 VAL 96 HG13 -0.01 0.06 -0.22 -0.04 0.97 0.76 3hsuA1 VAL 96 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 3hsuA1 ASP 97 H 0.03 0.52 0.21 -0.55 8.40 8.62 3hsuA1 ASP 97 HA 0.01 0.21 0.70 -0.75 4.63 4.80 3hsuA1 ASP 97 HB2 0.01 -0.11 0.20 -0.04 2.71 2.77 3hsuA1 ASP 97 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 3hsuA1 ASP 98 H 0.01 0.16 0.16 -0.55 8.40 8.17 3hsuA1 ASP 98 HA 0.00 0.17 0.44 -0.75 4.63 4.50 3hsuA1 ASP 98 HB2 0.01 -0.02 0.08 -0.04 2.71 2.73 3hsuA1 ASP 98 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 3hsuA1 ASN 99 H 0.02 -0.03 -0.38 -0.55 8.53 7.59 3hsuA1 ASN 99 HA 0.02 0.26 0.77 -0.75 4.76 5.06 3hsuA1 ASN 99 HB2 0.03 -0.07 0.01 -0.04 2.88 2.82 3hsuA1 ASN 99 HB3 0.03 0.07 0.13 -0.04 2.79 2.98 3hsuA1 ASN 99 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3hsuA1 ASN 99 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3hsuA1 ASN 100 H 0.02 0.40 -0.43 -0.55 8.53 7.97 3hsuA1 ASN 100 HA 0.01 0.12 0.19 -0.75 4.76 4.32 3hsuA1 ASN 100 HB2 0.04 0.22 -0.10 -0.04 2.88 2.99 3hsuA1 ASN 100 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 3hsuA1 ASN 100 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.90 3hsuA1 ASN 100 HD22 0.02 0.01 -0.12 -0.04 7.74 7.60 3hsuA1 VAL 101 H 0.04 -0.14 -0.36 -0.55 8.24 7.24 3hsuA1 VAL 101 HA 0.11 0.36 0.84 -0.75 4.13 4.68 3hsuA1 VAL 101 HB 0.06 -0.19 0.03 -0.04 2.12 1.98 3hsuA1 VAL 101 HG13 0.10 0.01 -0.28 -0.04 0.97 0.76 3hsuA1 VAL 101 HG23 0.07 0.04 -0.14 -0.04 0.95 0.88 3hsuA1 ALA 102 H 0.15 0.74 0.23 -0.55 8.40 8.98 3hsuA1 ALA 102 HA 0.08 0.24 0.90 -0.75 4.34 4.81 3hsuA1 ALA 102 HB3 0.08 0.00 -0.13 -0.04 1.41 1.32 3hsuA1 THR 103 H 0.10 0.74 0.33 -0.55 8.28 8.90 3hsuA1 THR 103 HA 0.16 0.30 0.95 -0.75 4.39 5.05 3hsuA1 THR 103 HB 0.08 -0.02 0.19 -0.04 4.32 4.53 3hsuA1 THR 103 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 3hsuA1 ILE 104 H 0.28 0.72 0.28 -0.55 8.25 8.98 3hsuA1 ILE 104 HA 0.18 0.31 1.05 -0.75 4.18 4.97 3hsuA1 ILE 104 HB 0.42 -0.07 0.02 -0.04 1.89 2.22 3hsuA1 ILE 104 HG12 0.34 0.08 -0.37 -0.04 1.49 1.49 3hsuA1 ILE 104 HG13 0.10 -0.01 -0.19 -0.04 1.21 1.07 3hsuA1 ILE 104 HG23 0.18 0.05 -0.16 -0.04 0.93 0.96 3hsuA1 ILE 104 HD13 0.11 0.06 -0.37 -0.04 0.88 0.64 3hsuA1 GLN 105 H 0.14 0.58 0.11 -0.55 8.47 8.76 3hsuA1 GLN 105 HA 0.10 0.15 0.63 -0.75 4.36 4.49 3hsuA1 GLN 105 HB2 0.07 -0.14 -0.26 -0.04 2.15 1.78 3hsuA1 GLN 105 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 3hsuA1 GLN 105 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 3hsuA1 GLN 105 HG3 0.04 0.11 0.03 -0.04 2.39 2.53 3hsuA1 GLN 105 HE21 -0.04 0.08 0.00 -0.04 6.97 6.98 3hsuA1 GLN 105 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3hsuA1 GLY 106 H 0.06 0.63 0.16 -0.55 8.43 8.73 3hsuA1 GLY 106 HA2 0.41 -0.05 0.22 -0.51 4.01 4.09 3hsuA1 GLY 106 HA3 0.10 0.27 0.35 -0.51 4.01 4.22 3hsuA1 GLY 107 H 0.12 0.43 -0.26 -0.55 8.43 8.18 3hsuA1 GLY 107 HA2 0.10 -0.03 0.75 -0.51 4.01 4.32 3hsuA1 GLY 107 HA3 0.10 0.34 0.11 -0.51 4.01 4.05 3hsuA1 ALA 108 H 0.16 0.42 -0.08 -0.55 8.40 8.36 3hsuA1 ALA 108 HA 0.11 0.07 0.47 -0.75 4.34 4.24 3hsuA1 ALA 108 HB3 0.18 -0.00 0.02 -0.04 1.41 1.57 3hsuA1 ARG 109 H 0.00 0.16 0.23 -0.55 8.46 8.30 3hsuA1 ARG 109 HA -0.09 0.08 0.88 -0.75 4.34 4.46 3hsuA1 ARG 109 HB2 -0.11 0.02 0.19 -0.04 1.90 1.96 3hsuA1 ARG 109 HB3 -0.16 0.13 0.03 -0.04 1.80 1.76 3hsuA1 ARG 109 HG2 -0.13 -0.06 -0.21 -0.04 1.67 1.24 3hsuA1 ARG 109 HG3 -0.10 0.04 -0.14 -0.04 1.67 1.44 3hsuA1 ARG 109 HD2 -0.21 0.10 -0.18 -0.04 3.22 2.88 3hsuA1 ARG 109 HD3 -0.33 -0.06 0.03 -0.04 3.22 2.82 3hsuA1 LEU 110 H -0.20 0.69 0.11 -0.55 8.37 8.42 3hsuA1 LEU 110 HA -0.33 -0.01 0.25 -0.75 4.35 3.51 3hsuA1 LEU 110 HB2 -0.26 0.12 -0.02 -0.04 1.64 1.43 3hsuA1 LEU 110 HB3 -0.47 0.03 -0.18 -0.04 1.64 0.97 3hsuA1 LEU 110 HG -0.35 0.21 -0.13 -0.04 1.64 1.33 3hsuA1 LEU 110 HD13 -0.55 0.03 -0.16 -0.04 0.93 0.21 3hsuA1 LEU 110 HD23 -0.44 -0.03 -0.19 -0.04 0.89 0.20 3hsuA1 GLY 111 H -0.14 0.53 0.12 -0.55 8.43 8.40 3hsuA1 GLY 111 HA2 -0.08 0.02 0.42 -0.51 4.01 3.86 3hsuA1 GLY 111 HA3 -0.07 0.36 0.50 -0.51 4.01 4.30 3hsuA1 TYR 112 H 0.05 0.20 0.00 -0.55 8.29 8.00 3hsuA1 TYR 112 HA -0.05 -0.00 0.38 -0.75 4.56 4.13 3hsuA1 TYR 112 HB2 -0.13 0.05 0.10 -0.04 3.06 3.04 3hsuA1 TYR 112 HB3 -0.08 0.03 0.16 -0.04 2.98 3.05 3hsuA1 TYR 112 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.96 3hsuA1 TYR 112 HE2 0.13 0.08 -0.02 -0.04 6.85 7.00 3hsuA1 THR 113 H 0.04 0.52 -0.24 -0.55 8.28 8.05 3hsuA1 THR 113 HA -0.04 0.00 0.34 -0.75 4.39 3.94 3hsuA1 THR 113 HB -0.16 0.11 0.03 -0.04 4.32 4.25 3hsuA1 THR 113 HG23 -0.11 -0.02 -0.23 -0.04 1.22 0.82 3hsuA1 ALA 114 H -0.10 0.69 -0.10 -0.55 8.40 8.35 3hsuA1 ALA 114 HA 0.07 -0.00 0.36 -0.75 4.34 4.02 3hsuA1 ALA 114 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 3hsuA1 LEU 115 H -0.06 0.58 -0.18 -0.55 8.37 8.17 3hsuA1 LEU 115 HA 0.02 -0.02 0.41 -0.75 4.35 4.00 3hsuA1 LEU 115 HB2 -0.16 0.16 0.15 -0.04 1.64 1.74 3hsuA1 LEU 115 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.45 3hsuA1 LEU 115 HG 0.01 0.19 -0.01 -0.04 1.64 1.78 3hsuA1 LEU 115 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 3hsuA1 LEU 115 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.95 3hsuA1 GLU 116 H -0.24 0.60 -0.11 -0.55 8.60 8.30 3hsuA1 GLU 116 HA -0.15 -0.00 0.43 -0.75 4.29 3.81 3hsuA1 GLU 116 HB2 -0.21 0.11 0.13 -0.04 2.09 2.08 3hsuA1 GLU 116 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 3hsuA1 GLU 116 HG2 -0.93 0.12 0.05 -0.04 2.34 1.54 3hsuA1 GLU 116 HG3 -0.45 -0.05 0.02 -0.04 2.34 1.82 3hsuA1 LEU 117 H -0.08 0.60 -0.18 -0.55 8.37 8.16 3hsuA1 LEU 117 HA -0.07 0.03 0.33 -0.75 4.35 3.88 3hsuA1 LEU 117 HB2 -0.05 0.11 -0.00 -0.04 1.64 1.65 3hsuA1 LEU 117 HB3 -0.14 -0.05 -0.36 -0.04 1.64 1.04 3hsuA1 LEU 117 HG -0.08 0.26 -0.07 -0.04 1.64 1.70 3hsuA1 LEU 117 HD13 -0.15 -0.03 -0.30 -0.04 0.93 0.41 3hsuA1 LEU 117 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.55 3hsuA1 LEU 118 H -0.02 0.46 -0.25 -0.55 8.37 8.01 3hsuA1 LEU 118 HA -0.04 -0.00 0.51 -0.75 4.35 4.07 3hsuA1 LEU 118 HB2 0.02 0.14 0.19 -0.04 1.64 1.94 3hsuA1 LEU 118 HB3 -0.00 -0.10 0.00 -0.04 1.64 1.50 3hsuA1 LEU 118 HG 0.19 0.19 0.04 -0.04 1.64 2.02 3hsuA1 LEU 118 HD13 0.24 -0.05 -0.07 -0.04 0.93 1.01 3hsuA1 LEU 118 HD23 0.13 -0.03 -0.04 -0.04 0.89 0.90 3hsuA1 ASP 119 H -0.06 0.51 -0.13 -0.55 8.40 8.18 3hsuA1 ASP 119 HA -0.05 0.01 0.48 -0.75 4.63 4.31 3hsuA1 ASP 119 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 3hsuA1 ASP 119 HB3 -0.07 0.08 0.12 -0.04 2.70 2.80 3hsuA1 GLN 120 H -0.05 0.41 -0.42 -0.55 8.47 7.86 3hsuA1 GLN 120 HA -0.03 0.14 0.90 -0.75 4.36 4.62 3hsuA1 GLN 120 HB2 -0.04 0.06 0.17 -0.04 2.15 2.30 3hsuA1 GLN 120 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.09 3hsuA1 GLN 120 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 3hsuA1 GLN 120 HG3 -0.04 0.06 -0.03 -0.04 2.39 2.34 3hsuA1 GLN 120 HE21 0.01 0.43 0.07 -0.04 6.97 7.44 3hsuA1 GLN 120 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.59 3hsuA1 GLY 121 H -0.04 0.23 -0.19 -0.55 8.43 7.88 3hsuA1 GLY 121 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.70 3hsuA1 GLY 121 HA3 -0.04 0.18 0.75 -0.51 4.01 4.39 3hsuA1 ASN 122 H -0.05 0.32 -0.07 -0.55 8.53 8.18 3hsuA1 ASN 122 HA -0.06 0.04 0.45 -0.75 4.76 4.43 3hsuA1 ASN 122 HB2 -0.04 -0.05 -0.07 -0.04 2.88 2.67 3hsuA1 ASN 122 HB3 -0.05 0.17 0.13 -0.04 2.79 2.99 3hsuA1 ASN 122 HD21 -0.03 0.02 0.03 -0.04 7.03 7.02 3hsuA1 ASN 122 HD22 -0.04 0.02 0.09 -0.04 7.74 7.77 3hsuA1 ARG 123 H -0.11 0.62 -0.15 -0.55 8.46 8.26 3hsuA1 ARG 123 HA -0.26 0.16 0.80 -0.75 4.34 4.29 3hsuA1 ARG 123 HB2 -0.16 -0.04 -0.11 -0.04 1.90 1.55 3hsuA1 ARG 123 HB3 -0.24 -0.02 -0.03 -0.04 1.80 1.47 3hsuA1 ARG 123 HG2 -0.09 0.04 -0.29 -0.04 1.67 1.30 3hsuA1 ARG 123 HG3 -0.08 -0.05 -0.10 -0.04 1.67 1.40 3hsuA1 ARG 123 HD2 -0.12 0.07 -0.42 -0.04 3.22 2.71 3hsuA1 ARG 123 HD3 -0.06 -0.01 -0.14 -0.04 3.22 2.97 3hsuA1 ALA 124 H -0.72 0.64 0.28 -0.55 8.40 8.05 3hsuA1 ALA 124 HA -0.41 0.09 0.67 -0.75 4.34 3.92 3hsuA1 ALA 124 HB3 -1.55 0.01 -0.17 -0.04 1.41 -0.34 3hsuA1 LEU 125 H -0.26 0.23 0.12 -0.55 8.37 7.92 3hsuA1 LEU 125 HA -0.91 0.20 0.73 -0.75 4.35 3.62 3hsuA1 LEU 125 HB2 -0.34 0.05 -0.22 -0.04 1.64 1.09 3hsuA1 LEU 125 HB3 -0.00 -0.07 -0.15 -0.04 1.64 1.38 3hsuA1 LEU 125 HG -0.17 0.08 -0.16 -0.04 1.64 1.35 3hsuA1 LEU 125 HD13 -0.35 0.03 0.08 -0.04 0.93 0.65 3hsuA1 LEU 125 HD23 -0.69 -0.02 -0.14 -0.04 0.89 -0.00 3hsuA1 SER 126 H -0.38 0.27 0.01 -0.55 8.46 7.82 3hsuA1 SER 126 HA 0.12 0.04 0.63 -0.75 4.49 4.54 3hsuA1 SER 126 HB2 0.17 0.03 -0.17 -0.04 3.95 3.94 3hsuA1 SER 126 HB3 0.17 0.09 -0.17 -0.04 3.93 3.98 3hsuA1 HIS 127 H -0.24 0.27 0.06 -0.55 8.41 7.96 3hsuA1 HIS 127 HA 0.20 0.07 0.27 -0.75 4.63 4.42 3hsuA1 HIS 127 HB2 0.03 -0.16 -0.02 -0.04 3.26 3.07 3hsuA1 HIS 127 HB3 0.06 0.13 -0.24 -0.04 3.20 3.10 3hsuA1 HIS 127 HD2 -0.10 -0.05 -0.45 -0.04 6.97 6.33 3hsuA1 HIS 127 HE1 -0.07 -0.01 -0.14 -0.04 7.75 7.49 3hsuA1 GLY 128 H 0.61 0.04 -0.06 -0.55 8.43 8.48 3hsuA1 GLY 128 HA2 0.10 0.13 0.35 -0.51 4.01 4.08 3hsuA1 GLY 128 HA3 0.15 -0.02 0.31 -0.51 4.01 3.94 3hsuA1 THR 129 H 0.01 0.09 0.17 -0.55 8.28 8.00 3hsuA1 THR 129 HA 0.02 0.20 0.59 -0.75 4.39 4.44 3hsuA1 THR 129 HB 0.10 0.22 0.08 -0.04 4.32 4.68 3hsuA1 THR 129 HG23 -0.11 -0.02 0.02 -0.04 1.22 1.07 3hsuA1 ALA 130 H -0.02 -0.05 -0.02 -0.55 8.40 7.76 3hsuA1 ALA 130 HA -0.04 0.30 0.56 -0.75 4.34 4.41 3hsuA1 ALA 130 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.30 3hsuA1 PRO 131 HA -0.14 -0.07 0.41 -0.51 4.44 4.13 3hsuA1 PRO 131 HB2 -0.08 0.16 0.13 -0.04 2.28 2.45 3hsuA1 PRO 131 HB3 -0.08 0.01 0.17 -0.04 2.02 2.09 3hsuA1 PRO 131 HG2 -0.05 -0.03 -0.00 -0.04 2.03 1.90 3hsuA1 PRO 131 HG3 -0.05 0.07 -0.23 -0.04 2.03 1.78 3hsuA1 PRO 131 HD2 -0.05 0.08 0.25 -0.04 3.68 3.93 3hsuA1 PRO 131 HD3 -0.07 0.34 0.26 -0.04 3.65 4.14 3hsuA1 ALA 132 H -0.21 0.10 -0.29 -0.55 8.40 7.46 3hsuA1 ALA 132 HA -0.31 0.16 0.56 -0.75 4.34 4.00 3hsuA1 ALA 132 HB3 -0.45 0.02 0.00 -0.04 1.41 0.94 3hsuA1 VAL 133 H -0.32 0.26 -0.25 -0.55 8.24 7.38 3hsuA1 VAL 133 HA -0.16 -0.03 0.38 -0.75 4.13 3.56 3hsuA1 VAL 133 HB -0.31 0.14 0.06 -0.04 2.12 1.97 3hsuA1 VAL 133 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.59 3hsuA1 VAL 133 HG23 -0.26 -0.02 0.02 -0.04 0.95 0.65 3hsuA1 GLY 134 H -0.01 -0.10 0.22 -0.55 8.43 7.99 3hsuA1 GLY 134 HA2 -0.05 0.38 0.60 -0.51 4.01 4.43 3hsuA1 GLY 134 HA3 0.01 -0.24 0.38 -0.51 4.01 3.65 3hsuA1 VAL 135 H -0.02 0.94 0.24 -0.55 8.24 8.85 3hsuA1 VAL 135 HA -0.06 0.01 0.29 -0.75 4.13 3.61 3hsuA1 VAL 135 HB 0.04 0.09 -0.05 -0.04 2.12 2.16 3hsuA1 VAL 135 HG13 -0.14 0.00 -0.20 -0.04 0.97 0.59 3hsuA1 VAL 135 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.52 3hsuA1 GLY 136 H 0.09 0.21 -0.22 -0.55 8.43 7.96 3hsuA1 GLY 136 HA2 0.08 0.12 0.30 -0.51 4.01 4.00 3hsuA1 GLY 136 HA3 0.23 0.13 0.30 -0.51 4.01 4.16 3hsuA1 GLY 137 H 0.11 -0.01 -0.06 -0.55 8.43 7.91 3hsuA1 GLY 137 HA2 0.15 0.13 0.35 -0.51 4.01 4.14 3hsuA1 GLY 137 HA3 0.11 -0.08 0.27 -0.51 4.01 3.81 3hsuA1 HIS 138 H 0.14 0.37 -0.36 -0.55 8.41 8.01 3hsuA1 HIS 138 HA -0.01 -0.05 0.29 -0.75 4.63 4.11 3hsuA1 HIS 138 HB2 -0.03 0.21 0.02 -0.04 3.26 3.42 3hsuA1 HIS 138 HB3 -0.04 0.13 0.07 -0.04 3.20 3.32 3hsuA1 HIS 138 HD2 0.02 0.17 -0.05 -0.04 6.97 7.06 3hsuA1 HIS 138 HE1 0.08 0.09 0.06 -0.04 7.75 7.92 3hsuA1 VAL 139 H 0.03 0.69 -0.08 -0.55 8.24 8.33 3hsuA1 VAL 139 HA 0.01 0.11 0.30 -0.75 4.13 3.80 3hsuA1 VAL 139 HB 0.07 -0.02 0.02 -0.04 2.12 2.15 3hsuA1 VAL 139 HG13 -0.43 0.06 -0.05 -0.04 0.97 0.52 3hsuA1 VAL 139 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.88 3hsuA1 LEU 140 H 0.06 0.39 -0.23 -0.55 8.37 8.04 3hsuA1 LEU 140 HA 0.05 0.40 0.55 -0.75 4.35 4.60 3hsuA1 LEU 140 HB2 0.16 -0.06 0.05 -0.04 1.64 1.75 3hsuA1 LEU 140 HB3 0.12 0.07 0.04 -0.04 1.64 1.83 3hsuA1 LEU 140 HG 0.22 0.14 0.09 -0.04 1.64 2.05 3hsuA1 LEU 140 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.93 3hsuA1 LEU 140 HD23 0.15 0.05 0.06 -0.04 0.89 1.11 3hsuA1 GLY 141 H 0.08 0.33 -0.40 -0.55 8.43 7.90 3hsuA1 GLY 141 HA2 0.24 0.21 0.71 -0.51 4.01 4.66 3hsuA1 GLY 141 HA3 0.11 -0.12 0.24 -0.51 4.01 3.74 3hsuA1 GLY 142 H 0.03 0.32 -0.30 -0.55 8.43 7.94 3hsuA1 GLY 142 HA2 -0.02 0.05 0.30 -0.51 4.01 3.84 3hsuA1 GLY 142 HA3 0.16 0.06 0.67 -0.51 4.01 4.40 3hsuA1 GLY 143 H 0.02 0.07 -0.02 -0.55 8.43 7.95 3hsuA1 GLY 143 HA2 -1.23 -0.05 0.33 -0.51 4.01 2.55 3hsuA1 GLY 143 HA3 -0.35 0.14 0.79 -0.51 4.01 4.08 3hsuA1 TYR 144 H 0.07 0.13 0.11 -0.55 8.29 8.04 3hsuA1 TYR 144 HA -0.03 0.23 0.81 -0.75 4.56 4.82 3hsuA1 TYR 144 HB2 -0.16 0.00 -0.09 -0.04 3.06 2.77 3hsuA1 TYR 144 HB3 -0.03 -0.03 0.02 -0.04 2.98 2.90 3hsuA1 TYR 144 HD2 -0.04 -0.03 -0.22 -0.04 7.15 6.82 3hsuA1 TYR 144 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.75 3hsuA1 GLY 145 H -0.63 0.26 0.09 -0.55 8.43 7.61 3hsuA1 GLY 145 HA2 -0.29 0.12 0.44 -0.51 4.01 3.76 3hsuA1 GLY 145 HA3 -0.15 0.23 0.14 -0.51 4.01 3.71 3hsuA1 PHE 146 H -0.23 0.25 0.07 -0.55 8.34 7.87 3hsuA1 PHE 146 HA -0.06 0.12 0.43 -0.75 4.62 4.36 3hsuA1 PHE 146 HB2 -0.17 0.06 0.02 -0.04 3.15 3.03 3hsuA1 PHE 146 HB3 -0.05 -0.01 0.12 -0.04 3.06 3.08 3hsuA1 PHE 146 HD2 -0.37 0.03 -0.04 -0.04 7.28 6.85 3hsuA1 PHE 146 HE2 -0.78 0.09 -0.11 -0.04 7.38 6.54 3hsuA1 PHE 146 HZ -0.28 0.03 -0.14 -0.04 7.32 6.89 3hsuA1 ALA 147 H 0.06 0.03 -0.59 -0.55 8.40 7.35 3hsuA1 ALA 147 HA 0.44 0.26 0.82 -0.75 4.34 5.11 3hsuA1 ALA 147 HB3 0.47 0.02 -0.04 -0.04 1.41 1.81 3hsuA1 THR 148 H -0.11 0.32 -0.12 -0.55 8.28 7.82 3hsuA1 THR 148 HA -0.01 0.41 0.32 -0.75 4.39 4.35 3hsuA1 THR 148 HB -0.55 0.12 0.10 -0.04 4.32 3.94 3hsuA1 THR 148 HG23 -0.07 -0.00 -0.25 -0.04 1.22 0.85 3hsuA1 HIS 149 H 0.09 0.12 -0.14 -0.55 8.41 7.93 3hsuA1 HIS 149 HA -0.05 0.01 0.51 -0.75 4.63 4.35 3hsuA1 HIS 149 HB2 0.07 -0.10 0.19 -0.04 3.26 3.37 3hsuA1 HIS 149 HB3 0.04 0.10 -0.06 -0.04 3.20 3.25 3hsuA1 HIS 149 HD2 0.06 0.18 0.01 -0.04 6.97 7.18 3hsuA1 HIS 149 HE1 -0.10 0.09 -0.59 -0.04 7.75 7.11 3hsuA1 THR 150 H -0.06 -0.05 -0.53 -0.55 8.28 7.09 3hsuA1 THR 150 HA -0.30 0.30 0.80 -0.75 4.39 4.44 3hsuA1 THR 150 HB -0.89 -0.04 0.02 -0.04 4.32 3.37 3hsuA1 THR 150 HG23 -1.27 -0.03 -0.10 -0.04 1.22 -0.23 3hsuA1 HIS 151 H -0.10 0.56 0.12 -0.55 8.41 8.45 3hsuA1 HIS 151 HA -0.03 0.22 0.93 -0.75 4.63 5.00 3hsuA1 HIS 151 HB2 -0.07 0.02 -0.04 -0.04 3.26 3.13 3hsuA1 HIS 151 HB3 0.37 -0.03 0.05 -0.04 3.20 3.55 3hsuA1 HIS 151 HD2 -0.66 -0.07 -0.11 -0.04 6.97 6.09 3hsuA1 HIS 151 HE1 -0.36 -0.02 -0.05 -0.04 7.75 7.27 3hsuA1 GLY 152 H -0.01 0.35 0.01 -0.55 8.43 8.24 3hsuA1 GLY 152 HA2 -0.04 0.00 0.24 -0.51 4.01 3.70 3hsuA1 GLY 152 HA3 0.03 0.15 0.38 -0.51 4.01 4.06 3hsuA1 LEU 153 H -0.04 0.11 0.10 -0.55 8.37 7.99 3hsuA1 LEU 153 HA 0.00 0.18 0.46 -0.75 4.35 4.24 3hsuA1 LEU 153 HB2 -0.11 -0.02 0.02 -0.04 1.64 1.49 3hsuA1 LEU 153 HB3 -0.09 0.04 -0.08 -0.04 1.64 1.47 3hsuA1 LEU 153 HG -0.23 0.00 -0.04 -0.04 1.64 1.33 3hsuA1 LEU 153 HD13 -0.92 0.01 -0.05 -0.04 0.93 -0.07 3hsuA1 LEU 153 HD23 -0.10 -0.04 -0.25 -0.04 0.89 0.46 3hsuA1 THR 154 H 0.05 0.35 0.26 -0.55 8.28 8.39 3hsuA1 THR 154 HA 0.24 0.18 0.50 -0.75 4.39 4.55 3hsuA1 THR 154 HB 0.07 0.11 0.20 -0.04 4.32 4.67 3hsuA1 THR 154 HG23 0.09 -0.03 -0.04 -0.04 1.22 1.21 3hsuA1 LEU 155 H 0.06 0.36 -0.03 -0.55 8.37 8.21 3hsuA1 LEU 155 HA 0.14 0.02 0.45 -0.75 4.35 4.21 3hsuA1 LEU 155 HB2 -0.08 -0.01 0.12 -0.04 1.64 1.63 3hsuA1 LEU 155 HB3 -0.00 0.25 0.20 -0.04 1.64 2.04 3hsuA1 LEU 155 HG -0.08 -0.07 0.05 -0.04 1.64 1.50 3hsuA1 LEU 155 HD13 -0.11 0.02 -0.24 -0.04 0.93 0.57 3hsuA1 LEU 155 HD23 -0.02 -0.00 -0.33 -0.04 0.89 0.50 3hsuA1 ASP 156 H 0.13 0.41 -0.61 -0.55 8.40 7.78 3hsuA1 ASP 156 HA -0.09 0.11 0.55 -0.75 4.63 4.44 3hsuA1 ASP 156 HB2 -0.03 0.25 0.05 -0.04 2.71 2.94 3hsuA1 ASP 156 HB3 -0.27 0.03 0.09 -0.04 2.70 2.50 3hsuA1 TRP 157 H 0.40 0.38 -0.33 -0.55 7.97 7.88 3hsuA1 TRP 157 HA 0.14 0.19 0.87 -0.75 4.62 5.07 3hsuA1 TRP 157 HB2 0.29 0.09 0.13 -0.04 3.23 3.70 3hsuA1 TRP 157 HB3 0.25 0.06 0.17 -0.04 3.23 3.67 3hsuA1 TRP 157 HD1 0.10 0.20 -0.06 -0.04 7.22 7.41 3hsuA1 TRP 157 HE1 0.08 0.48 -0.05 -0.04 10.20 10.67 3hsuA1 TRP 157 HE3 0.12 -0.07 -0.36 -0.04 7.59 7.24 3hsuA1 TRP 157 HZ2 -0.18 0.01 -0.03 -0.04 7.44 7.20 3hsuA1 TRP 157 HZ3 0.10 0.08 -0.27 -0.04 7.13 7.00 3hsuA1 TRP 157 HH2 -0.05 -0.04 -0.10 -0.04 7.19 6.97 3hsuA1 LEU 158 H 0.19 0.24 -0.18 -0.55 8.37 8.07 3hsuA1 LEU 158 HA -0.21 0.07 0.68 -0.75 4.35 4.13 3hsuA1 LEU 158 HB2 -0.11 -0.04 0.10 -0.04 1.64 1.55 3hsuA1 LEU 158 HB3 -0.09 0.13 0.13 -0.04 1.64 1.77 3hsuA1 LEU 158 HG 0.16 -0.09 -0.07 -0.04 1.64 1.60 3hsuA1 LEU 158 HD13 -0.64 0.03 0.03 -0.04 0.93 0.30 3hsuA1 LEU 158 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.70 3hsuA1 ILE 159 H 0.05 0.66 0.50 -0.55 8.25 8.91 3hsuA1 ILE 159 HA 0.30 0.22 0.99 -0.75 4.18 4.94 3hsuA1 ILE 159 HB 0.04 -0.10 0.11 -0.04 1.89 1.90 3hsuA1 ILE 159 HG12 0.10 0.12 -0.18 -0.04 1.49 1.50 3hsuA1 ILE 159 HG13 0.05 -0.05 -0.28 -0.04 1.21 0.89 3hsuA1 ILE 159 HG23 0.11 0.04 -0.17 -0.04 0.93 0.87 3hsuA1 ILE 159 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 3hsuA1 GLY 160 H 0.08 0.30 0.34 -0.55 8.43 8.61 3hsuA1 GLY 160 HA2 -0.49 0.20 0.52 -0.51 4.01 3.74 3hsuA1 GLY 160 HA3 -0.14 0.01 0.49 -0.51 4.01 3.86 3hsuA1 ALA 161 H -0.48 0.45 0.34 -0.55 8.40 8.17 3hsuA1 ALA 161 HA -0.09 0.10 0.54 -0.75 4.34 4.14 3hsuA1 ALA 161 HB3 -0.15 0.04 -0.02 -0.04 1.41 1.24 3hsuA1 THR 162 H -0.10 0.48 0.31 -0.55 8.28 8.42 3hsuA1 THR 162 HA -0.01 0.24 1.01 -0.75 4.39 4.89 3hsuA1 THR 162 HB -0.01 -0.11 0.18 -0.04 4.32 4.34 3hsuA1 THR 162 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3hsuA1 VAL 163 H -0.04 0.73 0.34 -0.55 8.24 8.72 3hsuA1 VAL 163 HA -0.09 0.07 1.19 -0.75 4.13 4.55 3hsuA1 VAL 163 HB -0.06 0.01 -0.19 -0.04 2.12 1.83 3hsuA1 VAL 163 HG13 -0.14 0.00 -0.43 -0.04 0.97 0.36 3hsuA1 VAL 163 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.58 3hsuA1 VAL 164 H -0.03 0.65 0.33 -0.55 8.24 8.64 3hsuA1 VAL 164 HA 0.05 0.33 0.99 -0.75 4.13 4.74 3hsuA1 VAL 164 HB 0.01 -0.06 0.13 -0.04 2.12 2.17 3hsuA1 VAL 164 HG13 0.10 0.07 -0.19 -0.04 0.97 0.91 3hsuA1 VAL 164 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.78 3hsuA1 LEU 165 H 0.10 0.62 0.20 -0.55 8.37 8.74 3hsuA1 LEU 165 HA 0.27 0.20 0.74 -0.75 4.35 4.81 3hsuA1 LEU 165 HB2 0.11 -0.16 0.09 -0.04 1.64 1.64 3hsuA1 LEU 165 HB3 0.16 0.10 0.23 -0.04 1.64 2.09 3hsuA1 LEU 165 HG 0.10 0.02 -0.13 -0.04 1.64 1.59 3hsuA1 LEU 165 HD13 0.20 0.01 -0.04 -0.04 0.93 1.05 3hsuA1 LEU 165 HD23 0.10 0.02 -0.12 -0.04 0.89 0.85 3hsuA1 ALA 166 H 0.07 0.39 0.23 -0.55 8.40 8.55 3hsuA1 ALA 166 HA -0.71 0.09 0.39 -0.75 4.34 3.36 3hsuA1 ALA 166 HB3 -0.40 0.05 0.18 -0.04 1.41 1.20 3hsuA1 ASP 167 H 0.01 0.00 -0.35 -0.55 8.40 7.51 3hsuA1 ASP 167 HA -0.03 0.28 0.83 -0.75 4.63 4.95 3hsuA1 ASP 167 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 3hsuA1 ASP 167 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 3hsuA1 ALA 168 H 0.07 0.51 -0.39 -0.55 8.40 8.04 3hsuA1 ALA 168 HA 0.09 0.06 0.28 -0.75 4.34 4.01 3hsuA1 ALA 168 HB3 0.04 0.07 0.03 -0.04 1.41 1.50 3hsuA1 SER 169 H 0.05 -0.08 -0.38 -0.55 8.46 7.51 3hsuA1 SER 169 HA 0.03 0.15 0.53 -0.75 4.49 4.44 3hsuA1 SER 169 HB2 0.04 0.04 0.02 -0.04 3.95 4.02 3hsuA1 SER 169 HB3 0.04 0.08 -0.00 -0.04 3.93 4.01 3hsuA1 ILE 170 H 0.03 0.20 0.19 -0.55 8.25 8.12 3hsuA1 ILE 170 HA 0.03 0.34 1.12 -0.75 4.18 4.92 3hsuA1 ILE 170 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 3hsuA1 ILE 170 HG12 0.02 -0.10 -0.10 -0.04 1.49 1.27 3hsuA1 ILE 170 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 3hsuA1 ILE 170 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3hsuA1 ILE 170 HD13 0.03 -0.07 -0.16 -0.04 0.88 0.63 3hsuA1 VAL 171 H 0.02 0.59 0.31 -0.55 8.24 8.61 3hsuA1 VAL 171 HA 0.05 0.18 0.90 -0.75 4.13 4.50 3hsuA1 VAL 171 HB 0.05 0.05 0.07 -0.04 2.12 2.24 3hsuA1 VAL 171 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 3hsuA1 VAL 171 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.71 3hsuA1 HIS 172 H 0.10 0.17 0.19 -0.55 8.41 8.32 3hsuA1 HIS 172 HA -0.04 0.22 1.06 -0.75 4.63 5.11 3hsuA1 HIS 172 HB2 -0.03 -0.03 0.03 -0.04 3.26 3.19 3hsuA1 HIS 172 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.17 3hsuA1 HIS 172 HD2 -0.05 -0.06 -0.16 -0.04 6.97 6.65 3hsuA1 HIS 172 HE1 -0.12 0.00 -0.08 -0.04 7.75 7.51 3hsuA1 VAL 173 H -0.68 0.64 0.40 -0.55 8.24 8.05 3hsuA1 VAL 173 HA -0.18 0.36 0.96 -0.75 4.13 4.51 3hsuA1 VAL 173 HB -0.02 0.02 -0.03 -0.04 2.12 2.05 3hsuA1 VAL 173 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.52 3hsuA1 VAL 173 HG23 -0.09 0.05 -0.11 -0.04 0.95 0.76 3hsuA1 SER 174 H -0.29 0.70 0.25 -0.55 8.46 8.58 3hsuA1 SER 174 HA -1.69 0.21 0.41 -0.75 4.49 2.66 3hsuA1 SER 174 HB2 -0.34 0.12 0.27 -0.04 3.95 3.96 3hsuA1 SER 174 HB3 -0.28 0.13 -0.08 -0.04 3.93 3.66 3hsuA1 GLU 175 H -0.38 0.31 0.17 -0.55 8.60 8.15 3hsuA1 GLU 175 HA 0.14 0.13 0.47 -0.75 4.29 4.27 3hsuA1 GLU 175 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 3hsuA1 GLU 175 HB3 0.07 0.03 0.11 -0.04 1.99 2.16 3hsuA1 GLU 175 HG2 0.36 0.06 0.03 -0.04 2.34 2.75 3hsuA1 GLU 175 HG3 0.19 0.01 0.09 -0.04 2.34 2.60 3hsuA1 THR 176 H -0.10 0.01 -0.34 -0.55 8.28 7.30 3hsuA1 THR 176 HA -0.01 0.27 0.93 -0.75 4.39 4.83 3hsuA1 THR 176 HB -0.01 0.02 0.12 -0.04 4.32 4.41 3hsuA1 THR 176 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.06 3hsuA1 GLU 177 H -0.07 0.25 -0.33 -0.55 8.60 7.91 3hsuA1 GLU 177 HA 0.01 0.13 0.77 -0.75 4.29 4.45 3hsuA1 GLU 177 HB2 0.02 0.06 -0.26 -0.04 2.09 1.88 3hsuA1 GLU 177 HB3 0.00 -0.08 -0.09 -0.04 1.99 1.79 3hsuA1 GLU 177 HG2 0.03 0.32 -0.09 -0.04 2.34 2.55 3hsuA1 GLU 177 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3hsuA1 ASN 178 H 0.04 0.21 0.12 -0.55 8.53 8.35 3hsuA1 ASN 178 HA 0.12 0.04 0.36 -0.75 4.76 4.52 3hsuA1 ASN 178 HB2 -0.01 0.22 0.14 -0.04 2.88 3.19 3hsuA1 ASN 178 HB3 0.04 -0.07 0.21 -0.04 2.79 2.92 3hsuA1 ASN 178 HD21 0.06 -0.05 -0.01 -0.04 7.03 6.98 3hsuA1 ASN 178 HD22 0.01 0.51 -0.03 -0.04 7.74 8.19 3hsuA1 ALA 179 H 0.05 0.10 -0.27 -0.55 8.40 7.73 3hsuA1 ALA 179 HA 0.15 0.28 0.29 -0.75 4.34 4.31 3hsuA1 ALA 179 HB3 0.07 0.03 -0.06 -0.04 1.41 1.41 3hsuA1 ASP 180 H 0.10 0.04 -0.35 -0.55 8.40 7.64 3hsuA1 ASP 180 HA 0.06 0.17 0.47 -0.75 4.63 4.58 3hsuA1 ASP 180 HB2 0.10 0.06 -0.01 -0.04 2.71 2.83 3hsuA1 ASP 180 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 3hsuA1 LEU 181 H 0.06 0.20 -0.15 -0.55 8.37 7.94 3hsuA1 LEU 181 HA -0.13 0.09 0.41 -0.75 4.35 3.97 3hsuA1 LEU 181 HB2 -1.16 -0.01 0.04 -0.04 1.64 0.46 3hsuA1 LEU 181 HB3 -0.26 0.14 0.09 -0.04 1.64 1.57 3hsuA1 LEU 181 HG -0.19 -0.02 -0.30 -0.04 1.64 1.09 3hsuA1 LEU 181 HD13 -0.24 -0.00 -0.11 -0.04 0.93 0.53 3hsuA1 LEU 181 HD23 -0.47 -0.00 -0.15 -0.04 0.89 0.23 3hsuA1 PHE 182 H 0.16 0.37 -0.22 -0.55 8.34 8.10 3hsuA1 PHE 182 HA -0.08 -0.00 0.24 -0.75 4.62 4.02 3hsuA1 PHE 182 HB2 -0.06 -0.04 -0.07 -0.04 3.15 2.94 3hsuA1 PHE 182 HB3 0.02 0.16 -0.06 -0.04 3.06 3.13 3hsuA1 PHE 182 HD2 -0.04 0.00 -0.30 -0.04 7.28 6.91 3hsuA1 PHE 182 HE2 -0.05 -0.00 -0.20 -0.04 7.38 7.09 3hsuA1 PHE 182 HZ -0.04 0.14 -0.53 -0.04 7.32 6.84 3hsuA1 TRP 183 H 0.25 0.39 -0.38 -0.55 7.97 7.69 3hsuA1 TRP 183 HA -0.22 0.09 0.41 -0.75 4.62 4.15 3hsuA1 TRP 183 HB2 -0.04 0.07 0.10 -0.04 3.23 3.33 3hsuA1 TRP 183 HB3 -0.09 0.09 0.10 -0.04 3.23 3.30 3hsuA1 TRP 183 HD1 -0.05 0.12 -0.10 -0.04 7.22 7.15 3hsuA1 TRP 183 HE1 -0.03 0.35 -0.54 -0.04 10.20 9.95 3hsuA1 TRP 183 HE3 -0.14 0.02 -0.23 -0.04 7.59 7.20 3hsuA1 TRP 183 HZ2 -0.02 0.14 -0.10 -0.04 7.44 7.41 3hsuA1 TRP 183 HZ3 -0.09 -0.07 -0.17 -0.04 7.13 6.77 3hsuA1 TRP 183 HH2 -0.03 -0.03 0.02 -0.04 7.19 7.11 3hsuA1 ALA 184 H 0.05 0.38 -0.23 -0.55 8.40 8.05 3hsuA1 ALA 184 HA -0.49 0.05 0.31 -0.75 4.34 3.46 3hsuA1 ALA 184 HB3 -0.79 0.01 0.02 -0.04 1.41 0.62 3hsuA1 LEU 185 H -0.26 0.51 -0.31 -0.55 8.37 7.77 3hsuA1 LEU 185 HA -0.19 0.01 0.38 -0.75 4.35 3.81 3hsuA1 LEU 185 HB2 -0.14 0.15 -0.01 -0.04 1.64 1.59 3hsuA1 LEU 185 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.45 3hsuA1 LEU 185 HG -0.12 0.25 -0.07 -0.04 1.64 1.65 3hsuA1 LEU 185 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3hsuA1 LEU 185 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 3hsuA1 ARG 186 H -0.38 0.36 -0.59 -0.55 8.46 7.30 3hsuA1 ARG 186 HA -0.17 0.14 0.72 -0.75 4.34 4.28 3hsuA1 ARG 186 HB2 -0.46 0.09 0.29 -0.04 1.90 1.79 3hsuA1 ARG 186 HB3 -0.28 -0.07 0.19 -0.04 1.80 1.61 3hsuA1 ARG 186 HG2 -0.30 -0.05 0.03 -0.04 1.67 1.31 3hsuA1 ARG 186 HG3 -0.65 0.05 -0.03 -0.04 1.67 1.00 3hsuA1 ARG 186 HD2 -0.31 0.04 0.07 -0.04 3.22 2.99 3hsuA1 ARG 186 HD3 -0.62 0.03 -0.00 -0.04 3.22 2.58 3hsuA1 GLY 187 H -0.07 0.46 -0.07 -0.55 8.43 8.19 3hsuA1 GLY 187 HA2 0.15 -0.08 0.09 -0.51 4.01 3.66 3hsuA1 GLY 187 HA3 0.01 0.05 0.71 -0.51 4.01 4.26 3hsuA1 GLY 188 H -0.27 0.47 -0.08 -0.55 8.43 8.01 3hsuA1 GLY 188 HA2 -0.48 0.01 0.37 -0.51 4.01 3.41 3hsuA1 GLY 188 HA3 -0.53 0.08 0.32 -0.51 4.01 3.37 3hsuA1 GLY 189 H 0.08 0.50 -0.35 -0.55 8.43 8.12 3hsuA1 GLY 189 HA2 0.19 -0.10 0.01 -0.51 4.01 3.60 3hsuA1 GLY 189 HA3 -0.16 0.03 0.45 -0.51 4.01 3.82 3hsuA1 GLY 190 H -0.16 0.04 0.11 -0.55 8.43 7.88 3hsuA1 GLY 190 HA2 0.12 0.10 0.62 -0.51 4.01 4.34 3hsuA1 GLY 190 HA3 0.11 -0.02 0.32 -0.51 4.01 3.91 3hsuA1 GLY 191 H 0.06 0.09 0.14 -0.55 8.43 8.17 3hsuA1 GLY 191 HA2 0.11 0.22 0.21 -0.51 4.01 4.04 3hsuA1 GLY 191 HA3 -0.11 0.17 0.47 -0.51 4.01 4.03 3hsuA1 PHE 192 H 0.23 0.08 -0.16 -0.55 8.34 7.94 3hsuA1 PHE 192 HA 0.09 0.21 0.67 -0.75 4.62 4.84 3hsuA1 PHE 192 HB2 -0.03 0.00 -0.06 -0.04 3.15 3.01 3hsuA1 PHE 192 HB3 -0.03 -0.05 -0.14 -0.04 3.06 2.80 3hsuA1 PHE 192 HD2 -0.05 -0.00 -0.31 -0.04 7.28 6.88 3hsuA1 PHE 192 HE2 -0.22 0.13 -0.10 -0.04 7.38 7.14 3hsuA1 PHE 192 HZ -0.27 -0.03 -0.07 -0.04 7.32 6.91 3hsuA1 ALA 193 H 0.12 0.23 0.11 -0.55 8.40 8.31 3hsuA1 ALA 193 HA 0.27 0.13 0.40 -0.75 4.34 4.39 3hsuA1 ALA 193 HB3 0.05 0.03 -0.20 -0.04 1.41 1.25 3hsuA1 ILE 194 H -0.11 0.70 0.23 -0.55 8.25 8.52 3hsuA1 ILE 194 HA -0.19 0.13 0.92 -0.75 4.18 4.29 3hsuA1 ILE 194 HB -0.16 0.00 0.13 -0.04 1.89 1.82 3hsuA1 ILE 194 HG12 -0.49 -0.01 -0.10 -0.04 1.49 0.85 3hsuA1 ILE 194 HG13 -1.14 0.01 -0.21 -0.04 1.21 -0.17 3hsuA1 ILE 194 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.62 3hsuA1 ILE 194 HD13 -0.24 0.02 -0.15 -0.04 0.88 0.47 3hsuA1 VAL 195 H -0.09 0.19 0.06 -0.55 8.24 7.84 3hsuA1 VAL 195 HA -0.21 0.11 0.73 -0.75 4.13 4.00 3hsuA1 VAL 195 HB -0.44 -0.02 0.07 -0.04 2.12 1.68 3hsuA1 VAL 195 HG13 -1.34 -0.01 -0.31 -0.04 0.97 -0.72 3hsuA1 VAL 195 HG23 -0.18 0.02 -0.15 -0.04 0.95 0.61 3hsuA1 SER 196 H -0.14 0.52 0.44 -0.55 8.46 8.73 3hsuA1 SER 196 HA -0.05 0.08 0.64 -0.75 4.49 4.41 3hsuA1 SER 196 HB2 -0.04 0.01 0.05 -0.04 3.95 3.92 3hsuA1 SER 196 HB3 -0.05 0.10 0.10 -0.04 3.93 4.03 3hsuA1 GLU 197 H -0.18 0.42 0.24 -0.55 8.60 8.54 3hsuA1 GLU 197 HA 0.01 0.22 0.76 -0.75 4.29 4.53 3hsuA1 GLU 197 HB2 -0.02 -0.11 0.04 -0.04 2.09 1.97 3hsuA1 GLU 197 HB3 0.03 0.09 -0.17 -0.04 1.99 1.91 3hsuA1 GLU 197 HG2 0.04 0.06 -0.17 -0.04 2.34 2.23 3hsuA1 GLU 197 HG3 0.00 -0.00 -0.39 -0.04 2.34 1.91 3hsuA1 PHE 198 H 0.25 0.79 0.25 -0.55 8.34 9.08 3hsuA1 PHE 198 HA -0.05 0.18 0.95 -0.75 4.62 4.94 3hsuA1 PHE 198 HB2 0.26 0.03 0.07 -0.04 3.15 3.46 3hsuA1 PHE 198 HB3 -0.31 0.06 -0.03 -0.04 3.06 2.73 3hsuA1 PHE 198 HD2 0.01 0.12 -0.14 -0.04 7.28 7.22 3hsuA1 PHE 198 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 3hsuA1 PHE 198 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 3hsuA1 GLU 199 H -0.02 0.71 0.30 -0.55 8.60 9.04 3hsuA1 GLU 199 HA 0.14 0.26 0.94 -0.75 4.29 4.87 3hsuA1 GLU 199 HB2 0.04 -0.09 0.02 -0.04 2.09 2.02 3hsuA1 GLU 199 HB3 0.08 0.04 -0.11 -0.04 1.99 1.96 3hsuA1 GLU 199 HG2 0.09 0.04 -0.26 -0.04 2.34 2.17 3hsuA1 GLU 199 HG3 0.06 -0.08 -0.58 -0.04 2.34 1.70 3hsuA1 PHE 200 H 0.32 0.81 0.29 -0.55 8.34 9.22 3hsuA1 PHE 200 HA 0.20 0.19 1.23 -0.75 4.62 5.49 3hsuA1 PHE 200 HB2 0.10 -0.07 0.06 -0.04 3.15 3.19 3hsuA1 PHE 200 HB3 0.16 0.34 0.02 -0.04 3.06 3.55 3hsuA1 PHE 200 HD2 0.19 0.06 -0.28 -0.04 7.28 7.22 3hsuA1 PHE 200 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 3hsuA1 PHE 200 HZ -0.26 -0.05 -0.12 -0.04 7.32 6.85 3hsuA1 ASN 201 H 0.43 0.71 0.38 -0.55 8.53 9.51 3hsuA1 ASN 201 HA 0.22 0.04 0.66 -0.75 4.76 4.93 3hsuA1 ASN 201 HB2 0.38 0.11 0.19 -0.04 2.88 3.52 3hsuA1 ASN 201 HB3 0.47 0.05 0.09 -0.04 2.79 3.36 3hsuA1 ASN 201 HD21 0.06 -0.06 -0.00 -0.04 7.03 6.99 3hsuA1 ASN 201 HD22 0.04 0.07 0.01 -0.04 7.74 7.82 3hsuA1 THR 202 H 0.21 0.27 0.27 -0.55 8.28 8.47 3hsuA1 THR 202 HA -0.31 0.15 0.83 -0.75 4.39 4.30 3hsuA1 THR 202 HB -0.38 0.04 0.15 -0.04 4.32 4.09 3hsuA1 THR 202 HG23 -0.06 -0.03 -0.30 -0.04 1.22 0.79 3hsuA1 PHE 203 H -1.03 0.53 0.28 -0.55 8.34 7.57 3hsuA1 PHE 203 HA -0.11 0.18 0.91 -0.75 4.62 4.85 3hsuA1 PHE 203 HB2 -0.28 0.01 0.06 -0.04 3.15 2.91 3hsuA1 PHE 203 HB3 -0.25 0.04 -0.06 -0.04 3.06 2.75 3hsuA1 PHE 203 HD2 -1.49 0.17 -0.26 -0.04 7.28 5.66 3hsuA1 PHE 203 HE2 -1.08 -0.07 -0.25 -0.04 7.38 5.95 3hsuA1 PHE 203 HZ -0.36 -0.01 -0.39 -0.04 7.32 6.51 3hsuA1 GLU 204 H 0.04 0.10 0.11 -0.55 8.60 8.30 3hsuA1 GLU 204 HA -0.15 0.19 0.61 -0.75 4.29 4.18 3hsuA1 GLU 204 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 3hsuA1 GLU 204 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 3hsuA1 GLU 204 HG2 -0.05 0.20 -0.13 -0.04 2.34 2.33 3hsuA1 GLU 204 HG3 -0.06 0.18 0.15 -0.04 2.34 2.56 3hsuA1 ALA 205 H -0.23 0.66 0.24 -0.55 8.40 8.53 3hsuA1 ALA 205 HA -0.65 -0.01 0.27 -0.75 4.34 3.20 3hsuA1 ALA 205 HB3 -0.15 -0.03 -0.03 -0.04 1.41 1.16 3hsuA1 PRO 206 HA 0.05 0.06 0.43 -0.51 4.44 4.47 3hsuA1 PRO 206 HB2 0.10 0.02 -0.04 -0.04 2.28 2.33 3hsuA1 PRO 206 HB3 0.26 0.08 0.09 -0.04 2.02 2.41 3hsuA1 PRO 206 HG2 0.25 -0.11 -0.09 -0.04 2.03 2.05 3hsuA1 PRO 206 HG3 0.22 0.05 -0.03 -0.04 2.03 2.23 3hsuA1 PRO 206 HD2 -0.68 -0.03 0.14 -0.04 3.68 3.07 3hsuA1 PRO 206 HD3 -0.16 0.23 0.10 -0.04 3.65 3.78 3hsuA1 GLU 207 H 0.04 0.13 0.16 -0.55 8.60 8.38 3hsuA1 GLU 207 HA 0.03 0.10 0.44 -0.75 4.29 4.11 3hsuA1 GLU 207 HB2 0.02 -0.01 0.07 -0.04 2.09 2.12 3hsuA1 GLU 207 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 3hsuA1 GLU 207 HG2 0.03 -0.02 0.12 -0.04 2.34 2.43 3hsuA1 GLU 207 HG3 0.02 0.00 -0.10 -0.04 2.34 2.22 3hsuA1 ILE 208 H 0.03 0.13 -0.16 -0.55 8.25 7.70 3hsuA1 ILE 208 HA 0.03 0.28 0.76 -0.75 4.18 4.49 3hsuA1 ILE 208 HB 0.02 0.06 -0.21 -0.04 1.89 1.71 3hsuA1 ILE 208 HG12 0.01 0.12 -0.32 -0.04 1.49 1.25 3hsuA1 ILE 208 HG13 0.02 0.09 0.09 -0.04 1.21 1.36 3hsuA1 ILE 208 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 3hsuA1 ILE 208 HD13 0.03 -0.07 -0.12 -0.04 0.88 0.68 3hsuA1 ILE 209 H -0.00 0.68 0.28 -0.55 8.25 8.66 3hsuA1 ILE 209 HA -0.16 0.30 0.99 -0.75 4.18 4.57 3hsuA1 ILE 209 HB -0.05 -0.06 -0.15 -0.04 1.89 1.59 3hsuA1 ILE 209 HG12 0.07 -0.02 -0.21 -0.04 1.49 1.30 3hsuA1 ILE 209 HG13 -0.27 0.14 -0.17 -0.04 1.21 0.87 3hsuA1 ILE 209 HG23 -0.19 -0.01 -0.24 -0.04 0.93 0.46 3hsuA1 ILE 209 HD13 0.18 -0.11 -0.58 -0.04 0.88 0.32 3hsuA1 THR 210 H 0.04 0.65 0.36 -0.55 8.28 8.78 3hsuA1 THR 210 HA 0.03 0.28 1.16 -0.75 4.39 5.11 3hsuA1 THR 210 HB 0.27 -0.02 0.02 -0.04 4.32 4.56 3hsuA1 THR 210 HG23 0.08 -0.01 -0.28 -0.04 1.22 0.96 3hsuA1 THR 211 H -0.02 0.53 0.32 -0.55 8.28 8.56 3hsuA1 THR 211 HA -0.02 0.24 0.91 -0.75 4.39 4.77 3hsuA1 THR 211 HB -0.17 0.05 0.09 -0.04 4.32 4.24 3hsuA1 THR 211 HG23 -0.15 0.01 -0.06 -0.04 1.22 0.98 3hsuA1 TYR 212 H -0.30 0.50 0.37 -0.55 8.29 8.30 3hsuA1 TYR 212 HA -0.07 0.15 0.53 -0.75 4.56 4.42 3hsuA1 TYR 212 HB2 -0.06 0.04 0.11 -0.04 3.06 3.12 3hsuA1 TYR 212 HB3 -0.03 -0.01 -0.36 -0.04 2.98 2.53 3hsuA1 TYR 212 HD2 -0.01 0.02 -0.35 -0.04 7.15 6.77 3hsuA1 TYR 212 HE2 0.10 0.04 -0.34 -0.04 6.85 6.60 3hsuA1 GLN 213 H 0.07 0.54 0.36 -0.55 8.47 8.90 3hsuA1 GLN 213 HA -0.12 0.36 0.96 -0.75 4.36 4.81 3hsuA1 GLN 213 HB2 -0.11 0.04 -0.07 -0.04 2.15 1.97 3hsuA1 GLN 213 HB3 -0.09 -0.13 0.04 -0.04 2.02 1.80 3hsuA1 GLN 213 HG2 -0.11 -0.03 -0.25 -0.04 2.40 1.96 3hsuA1 GLN 213 HG3 -0.08 0.08 0.04 -0.04 2.39 2.39 3hsuA1 GLN 213 HE21 -0.06 0.00 -0.06 -0.04 6.97 6.81 3hsuA1 GLN 213 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 3hsuA1 VAL 214 H -0.06 0.83 0.42 -0.55 8.24 8.88 3hsuA1 VAL 214 HA -0.30 0.18 1.06 -0.75 4.13 4.32 3hsuA1 VAL 214 HB -0.71 -0.07 0.17 -0.04 2.12 1.46 3hsuA1 VAL 214 HG13 -1.44 0.01 -0.24 -0.04 0.97 -0.75 3hsuA1 VAL 214 HG23 -0.22 -0.01 -0.17 -0.04 0.95 0.51 3hsuA1 THR 215 H -0.32 0.65 0.37 -0.55 8.28 8.44 3hsuA1 THR 215 HA -0.29 0.12 1.08 -0.75 4.39 4.54 3hsuA1 THR 215 HB -0.19 -0.01 0.15 -0.04 4.32 4.22 3hsuA1 THR 215 HG23 -0.16 0.02 -0.07 -0.04 1.22 0.98 3hsuA1 THR 216 H -0.42 0.38 0.39 -0.55 8.28 8.08 3hsuA1 THR 216 HA -0.57 0.23 1.14 -0.75 4.39 4.43 3hsuA1 THR 216 HB -2.25 0.06 0.07 -0.04 4.32 2.16 3hsuA1 THR 216 HG23 -1.24 -0.01 -0.08 -0.04 1.22 -0.15 3hsuA1 THR 217 H -0.27 0.74 0.15 -0.55 8.28 8.36 3hsuA1 THR 217 HA 0.01 0.12 0.74 -0.75 4.39 4.51 3hsuA1 THR 217 HB 0.04 0.01 0.20 -0.04 4.32 4.52 3hsuA1 THR 217 HG23 0.07 -0.02 0.02 -0.04 1.22 1.25 3hsuA1 TRP 218 H 0.22 0.20 -0.07 -0.55 7.97 7.78 3hsuA1 TRP 218 HA 0.12 0.16 1.01 -0.75 4.62 5.16 3hsuA1 TRP 218 HB2 -0.06 -0.01 -0.03 -0.04 3.23 3.09 3hsuA1 TRP 218 HB3 0.18 -0.05 -0.24 -0.04 3.23 3.08 3hsuA1 TRP 218 HD1 0.04 0.10 -0.24 -0.04 7.22 7.07 3hsuA1 TRP 218 HE1 0.02 0.50 -0.12 -0.04 10.20 10.56 3hsuA1 TRP 218 HE3 -0.36 -0.08 -0.08 -0.04 7.59 7.03 3hsuA1 TRP 218 HZ2 0.28 0.03 -0.12 -0.04 7.44 7.59 3hsuA1 TRP 218 HZ3 -0.02 -0.05 -0.10 -0.04 7.13 6.93 3hsuA1 TRP 218 HH2 0.30 -0.02 -0.10 -0.04 7.19 7.33 3hsuA1 ASN 219 H 0.28 0.07 0.13 -0.55 8.53 8.46 3hsuA1 ASN 219 HA 0.35 0.26 0.62 -0.75 4.76 5.25 3hsuA1 ASN 219 HB2 0.04 -0.09 0.21 -0.04 2.88 3.00 3hsuA1 ASN 219 HB3 0.14 0.13 0.09 -0.04 2.79 3.11 3hsuA1 ASN 219 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 3hsuA1 ASN 219 HD22 0.07 0.09 0.05 -0.04 7.74 7.91 3hsuA1 ARG 220 H -0.31 0.19 0.14 -0.55 8.46 7.93 3hsuA1 ARG 220 HA -0.78 0.16 0.35 -0.75 4.34 3.32 3hsuA1 ARG 220 HB2 -1.00 0.09 0.14 -0.04 1.90 1.09 3hsuA1 ARG 220 HB3 -0.32 -0.08 0.15 -0.04 1.80 1.51 3hsuA1 ARG 220 HG2 -0.21 -0.03 -0.21 -0.04 1.67 1.18 3hsuA1 ARG 220 HG3 -0.53 0.07 -0.06 -0.04 1.67 1.11 3hsuA1 ARG 220 HD2 -0.15 -0.03 -0.02 -0.04 3.22 2.97 3hsuA1 ARG 220 HD3 -0.12 0.03 -0.04 -0.04 3.22 3.05 3hsuA1 LYS 221 H -0.09 0.12 -0.03 -0.55 8.42 7.86 3hsuA1 LYS 221 HA -0.04 0.09 0.43 -0.75 4.32 4.05 3hsuA1 LYS 221 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 3hsuA1 LYS 221 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 3hsuA1 LYS 221 HG2 -0.05 0.03 -0.26 -0.04 1.46 1.14 3hsuA1 LYS 221 HG3 -0.03 0.00 0.02 -0.04 1.46 1.42 3hsuA1 LYS 221 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 3hsuA1 LYS 221 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 3hsuA1 LYS 221 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 3hsuA1 LYS 221 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 3hsuA1 GLN 222 H 0.01 0.02 -0.33 -0.55 8.47 7.63 3hsuA1 GLN 222 HA -0.28 0.11 0.43 -0.75 4.36 3.86 3hsuA1 GLN 222 HB2 0.09 -0.09 0.10 -0.04 2.15 2.20 3hsuA1 GLN 222 HB3 -0.57 0.18 0.08 -0.04 2.02 1.67 3hsuA1 GLN 222 HG2 -0.09 0.11 0.03 -0.04 2.40 2.40 3hsuA1 GLN 222 HG3 -0.01 -0.17 0.04 -0.04 2.39 2.22 3hsuA1 GLN 222 HE21 0.09 0.04 0.07 -0.04 6.97 7.13 3hsuA1 GLN 222 HE22 0.02 0.02 0.04 -0.04 7.69 7.72 3hsuA1 HIS 223 H 0.24 0.41 -0.40 -0.55 8.41 8.12 3hsuA1 HIS 223 HA 0.29 0.06 0.40 -0.75 4.63 4.63 3hsuA1 HIS 223 HB2 0.24 0.20 0.16 -0.04 3.26 3.82 3hsuA1 HIS 223 HB3 0.33 -0.05 -0.08 -0.04 3.20 3.35 3hsuA1 HIS 223 HD2 0.51 -0.04 -0.06 -0.04 6.97 7.34 3hsuA1 HIS 223 HE1 0.42 0.13 -0.07 -0.04 7.75 8.19 3hsuA1 VAL 224 H 0.10 0.39 -0.09 -0.55 8.24 8.08 3hsuA1 VAL 224 HA 0.12 0.04 0.35 -0.75 4.13 3.88 3hsuA1 VAL 224 HB 0.02 0.08 0.13 -0.04 2.12 2.32 3hsuA1 VAL 224 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 3hsuA1 VAL 224 HG23 0.10 0.06 0.01 -0.04 0.95 1.08 3hsuA1 ALA 225 H -0.11 0.56 -0.04 -0.55 8.40 8.26 3hsuA1 ALA 225 HA -0.06 -0.01 0.43 -0.75 4.34 3.94 3hsuA1 ALA 225 HB3 -0.15 0.02 0.06 -0.04 1.41 1.30 3hsuA1 GLY 226 H -0.50 0.46 -0.31 -0.55 8.43 7.53 3hsuA1 GLY 226 HA2 -0.36 0.14 0.52 -0.51 4.01 3.81 3hsuA1 GLY 226 HA3 -1.21 0.13 0.35 -0.51 4.01 2.77 3hsuA1 LEU 227 H -0.13 0.64 -0.10 -0.55 8.37 8.24 3hsuA1 LEU 227 HA -0.21 0.01 0.44 -0.75 4.35 3.83 3hsuA1 LEU 227 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 3hsuA1 LEU 227 HB3 -0.29 -0.08 -0.02 -0.04 1.64 1.21 3hsuA1 LEU 227 HG 0.00 0.10 0.06 -0.04 1.64 1.76 3hsuA1 LEU 227 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 3hsuA1 LEU 227 HD23 -1.11 -0.02 -0.04 -0.04 0.89 -0.32 3hsuA1 LYS 228 H -0.02 0.51 -0.26 -0.55 8.42 8.09 3hsuA1 LYS 228 HA 0.11 -0.01 0.40 -0.75 4.32 4.07 3hsuA1 LYS 228 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 3hsuA1 LYS 228 HB3 0.01 0.16 0.15 -0.04 1.79 2.07 3hsuA1 LYS 228 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 3hsuA1 LYS 228 HG3 0.09 -0.05 0.03 -0.04 1.46 1.49 3hsuA1 LYS 228 HD2 0.05 -0.07 -0.00 -0.04 1.69 1.63 3hsuA1 LYS 228 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 3hsuA1 LYS 228 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3hsuA1 LYS 228 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 3hsuA1 ALA 229 H -0.01 0.51 -0.21 -0.55 8.40 8.14 3hsuA1 ALA 229 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 3hsuA1 ALA 229 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3hsuA1 LEU 230 H 0.02 0.66 -0.09 -0.55 8.37 8.42 3hsuA1 LEU 230 HA 0.17 -0.01 0.37 -0.75 4.35 4.12 3hsuA1 LEU 230 HB2 -0.08 0.08 0.13 -0.04 1.64 1.73 3hsuA1 LEU 230 HB3 0.17 -0.06 -0.05 -0.04 1.64 1.66 3hsuA1 LEU 230 HG -0.14 0.12 0.02 -0.04 1.64 1.60 3hsuA1 LEU 230 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.42 3hsuA1 LEU 230 HD23 -0.89 -0.03 -0.07 -0.04 0.89 -0.14 3hsuA1 GLN 231 H 0.19 0.49 -0.45 -0.55 8.47 8.15 3hsuA1 GLN 231 HA 0.62 0.02 0.40 -0.75 4.36 4.64 3hsuA1 GLN 231 HB2 0.48 0.08 0.10 -0.04 2.15 2.77 3hsuA1 GLN 231 HB3 0.26 0.17 0.16 -0.04 2.02 2.57 3hsuA1 GLN 231 HG2 0.20 -0.01 -0.18 -0.04 2.40 2.37 3hsuA1 GLN 231 HG3 0.55 -0.03 0.02 -0.04 2.39 2.89 3hsuA1 GLN 231 HE21 0.24 0.35 0.11 -0.04 6.97 7.63 3hsuA1 GLN 231 HE22 0.20 0.04 0.02 -0.04 7.69 7.91 3hsuA1 ASP 232 H 0.18 0.48 -0.07 -0.55 8.40 8.44 3hsuA1 ASP 232 HA 0.09 0.01 0.45 -0.75 4.63 4.42 3hsuA1 ASP 232 HB2 0.11 0.03 0.14 -0.04 2.71 2.95 3hsuA1 ASP 232 HB3 0.14 0.13 0.16 -0.04 2.70 3.09 3hsuA1 TRP 233 H 0.35 0.54 -0.21 -0.55 7.97 8.10 3hsuA1 TRP 233 HA 0.05 -0.01 0.43 -0.75 4.62 4.34 3hsuA1 TRP 233 HB2 0.06 0.04 0.06 -0.04 3.23 3.34 3hsuA1 TRP 233 HB3 0.09 0.12 0.11 -0.04 3.23 3.50 3hsuA1 TRP 233 HD1 0.04 0.01 -0.03 -0.04 7.22 7.20 3hsuA1 TRP 233 HE1 0.02 0.07 -0.08 -0.04 10.20 10.16 3hsuA1 TRP 233 HE3 0.24 0.12 -0.09 -0.04 7.59 7.81 3hsuA1 TRP 233 HZ2 -0.03 0.02 -0.12 -0.04 7.44 7.27 3hsuA1 TRP 233 HZ3 -0.21 -0.00 -0.12 -0.04 7.13 6.76 3hsuA1 TRP 233 HH2 -0.10 0.00 -0.16 -0.04 7.19 6.90 3hsuA1 ALA 234 H 0.31 0.63 -0.14 -0.55 8.40 8.66 3hsuA1 ALA 234 HA -0.17 0.00 0.42 -0.75 4.34 3.84 3hsuA1 ALA 234 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 3hsuA1 GLN 235 H -0.09 0.53 -0.17 -0.55 8.47 8.20 3hsuA1 GLN 235 HA -0.19 -0.04 0.49 -0.75 4.36 3.86 3hsuA1 GLN 235 HB2 -0.16 -0.05 0.13 -0.04 2.15 2.03 3hsuA1 GLN 235 HB3 -0.05 0.12 0.21 -0.04 2.02 2.26 3hsuA1 GLN 235 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 3hsuA1 GLN 235 HG3 -0.06 0.03 -0.28 -0.04 2.39 2.04 3hsuA1 GLN 235 HE21 -0.06 -0.00 0.04 -0.04 6.97 6.90 3hsuA1 GLN 235 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 3hsuA1 ASN 236 H -0.07 0.41 -0.07 -0.55 8.53 8.26 3hsuA1 ASN 236 HA -0.07 0.19 1.10 -0.75 4.76 5.22 3hsuA1 ASN 236 HB2 -0.00 0.04 0.06 -0.04 2.88 2.94 3hsuA1 ASN 236 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 3hsuA1 ASN 236 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 3hsuA1 ASN 236 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 3hsuA1 THR 237 H -0.24 0.43 0.12 -0.55 8.28 8.04 3hsuA1 THR 237 HA -0.14 0.25 1.17 -0.75 4.39 4.92 3hsuA1 THR 237 HB -0.51 -0.01 0.15 -0.04 4.32 3.91 3hsuA1 THR 237 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 3hsuA1 MET 238 H -1.19 0.49 0.12 -0.55 8.47 7.35 3hsuA1 MET 238 HA -0.97 -0.05 0.28 -0.75 4.52 3.03 3hsuA1 MET 238 HB2 -1.80 -0.10 -0.01 -0.04 2.15 0.21 3hsuA1 MET 238 HB3 -0.52 0.08 0.06 -0.04 2.03 1.61 3hsuA1 MET 238 HG2 -0.51 0.25 -0.26 -0.04 2.63 2.07 3hsuA1 MET 238 HG3 -0.48 -0.09 -0.09 -0.04 2.56 1.86 3hsuA1 MET 238 HE3 -0.56 0.07 0.00 -0.04 2.10 1.57 3hsuA1 PRO 239 HA 0.01 0.09 0.48 -0.51 4.44 4.51 3hsuA1 PRO 239 HB2 0.19 -0.11 -0.03 -0.04 2.28 2.28 3hsuA1 PRO 239 HB3 0.11 -0.01 0.10 -0.04 2.02 2.18 3hsuA1 PRO 239 HG2 0.11 -0.04 0.02 -0.04 2.03 2.08 3hsuA1 PRO 239 HG3 0.05 0.12 0.07 -0.04 2.03 2.23 3hsuA1 PRO 239 HD2 0.01 0.03 0.10 -0.04 3.68 3.77 3hsuA1 PRO 239 HD3 -0.09 0.10 0.08 -0.04 3.65 3.70 3hsuA1 ARG 240 H 0.03 0.10 0.20 -0.55 8.46 8.23 3hsuA1 ARG 240 HA -0.00 0.40 0.45 -0.75 4.34 4.43 3hsuA1 ARG 240 HB2 -0.08 0.09 0.23 -0.04 1.90 2.10 3hsuA1 ARG 240 HB3 -0.05 -0.18 0.20 -0.04 1.80 1.73 3hsuA1 ARG 240 HG2 -0.15 -0.08 0.06 -0.04 1.67 1.47 3hsuA1 ARG 240 HG3 -0.19 -0.09 -0.15 -0.04 1.67 1.20 3hsuA1 ARG 240 HD2 -0.23 0.03 0.18 -0.04 3.22 3.17 3hsuA1 ARG 240 HD3 -0.23 0.29 0.40 -0.04 3.22 3.64 3hsuA1 GLU 241 H 0.07 -0.00 -0.19 -0.55 8.60 7.93 3hsuA1 GLU 241 HA -0.09 0.10 0.37 -0.75 4.29 3.91 3hsuA1 GLU 241 HB2 0.17 -0.03 -0.03 -0.04 2.09 2.16 3hsuA1 GLU 241 HB3 -0.17 -0.04 0.15 -0.04 1.99 1.89 3hsuA1 GLU 241 HG2 -0.06 0.03 0.08 -0.04 2.34 2.34 3hsuA1 GLU 241 HG3 -0.11 0.04 0.07 -0.04 2.34 2.30 3hsuA1 LEU 242 H 0.22 0.58 -0.64 -0.55 8.37 7.97 3hsuA1 LEU 242 HA 0.43 0.18 1.15 -0.75 4.35 5.35 3hsuA1 LEU 242 HB2 0.35 -0.14 -0.13 -0.04 1.64 1.68 3hsuA1 LEU 242 HB3 0.11 0.12 -0.03 -0.04 1.64 1.79 3hsuA1 LEU 242 HG 0.17 0.08 -0.38 -0.04 1.64 1.47 3hsuA1 LEU 242 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.94 3hsuA1 LEU 242 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.86 3hsuA1 SER 243 H 0.30 0.52 0.36 -0.55 8.46 9.09 3hsuA1 SER 243 HA 0.05 0.26 0.93 -0.75 4.49 4.98 3hsuA1 SER 243 HB2 0.27 -0.08 0.15 -0.04 3.95 4.25 3hsuA1 SER 243 HB3 0.27 0.04 0.00 -0.04 3.93 4.20 3hsuA1 MET 244 H 0.16 0.30 0.24 -0.55 8.47 8.62 3hsuA1 MET 244 HA 0.14 0.26 0.67 -0.75 4.52 4.84 3hsuA1 MET 244 HB2 0.07 0.10 -0.28 -0.04 2.15 2.00 3hsuA1 MET 244 HB3 -0.61 0.00 -0.07 -0.04 2.03 1.31 3hsuA1 MET 244 HG2 -0.52 0.01 -0.19 -0.04 2.63 1.89 3hsuA1 MET 244 HG3 0.07 -0.05 0.02 -0.04 2.56 2.57 3hsuA1 MET 244 HE3 0.13 -0.00 -0.15 -0.04 2.10 2.04 3hsuA1 ARG 245 H 0.11 0.56 0.45 -0.55 8.46 9.03 3hsuA1 ARG 245 HA 0.36 0.28 0.83 -0.75 4.34 5.05 3hsuA1 ARG 245 HB2 0.23 -0.02 -0.07 -0.04 1.90 1.99 3hsuA1 ARG 245 HB3 0.25 -0.03 -0.13 -0.04 1.80 1.84 3hsuA1 ARG 245 HG2 0.34 0.07 -0.03 -0.04 1.67 2.01 3hsuA1 ARG 245 HG3 0.18 0.00 -0.35 -0.04 1.67 1.46 3hsuA1 ARG 245 HD2 0.09 -0.01 -0.14 -0.04 3.22 3.12 3hsuA1 ARG 245 HD3 -0.08 -0.05 -0.14 -0.04 3.22 2.91 3hsuA1 LEU 246 H 0.29 0.52 0.35 -0.55 8.37 8.99 3hsuA1 LEU 246 HA 0.16 0.37 1.18 -0.75 4.35 5.31 3hsuA1 LEU 246 HB2 0.20 -0.11 0.16 -0.04 1.64 1.84 3hsuA1 LEU 246 HB3 0.10 0.05 0.01 -0.04 1.64 1.76 3hsuA1 LEU 246 HG 0.17 0.08 0.01 -0.04 1.64 1.86 3hsuA1 LEU 246 HD13 -0.58 -0.00 -0.07 -0.04 0.93 0.24 3hsuA1 LEU 246 HD23 -0.26 0.00 -0.20 -0.04 0.89 0.39 3hsuA1 GLU 247 H 0.12 0.64 0.36 -0.55 8.60 9.18 3hsuA1 GLU 247 HA 0.12 0.15 0.86 -0.75 4.29 4.67 3hsuA1 GLU 247 HB2 0.03 -0.06 0.20 -0.04 2.09 2.22 3hsuA1 GLU 247 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 3hsuA1 GLU 247 HG2 0.05 -0.03 -0.15 -0.04 2.34 2.17 3hsuA1 GLU 247 HG3 0.02 0.00 -0.06 -0.04 2.34 2.27 3hsuA1 ILE 248 H 0.25 0.77 0.43 -0.55 8.25 9.15 3hsuA1 ILE 248 HA 0.19 0.30 1.18 -0.75 4.18 5.10 3hsuA1 ILE 248 HB 0.46 -0.09 0.13 -0.04 1.89 2.35 3hsuA1 ILE 248 HG12 0.37 0.05 -0.29 -0.04 1.49 1.57 3hsuA1 ILE 248 HG13 0.56 -0.01 -0.10 -0.04 1.21 1.61 3hsuA1 ILE 248 HG23 0.54 0.02 -0.05 -0.04 0.93 1.40 3hsuA1 ILE 248 HD13 0.25 0.06 -0.20 -0.04 0.88 0.95 3hsuA1 ASN 249 H 0.04 0.62 0.36 -0.55 8.53 9.01 3hsuA1 ASN 249 HA -1.04 0.17 0.70 -0.75 4.76 3.83 3hsuA1 ASN 249 HB2 -0.47 -0.04 0.31 -0.04 2.88 2.64 3hsuA1 ASN 249 HB3 -0.19 0.08 0.07 -0.04 2.79 2.71 3hsuA1 ASN 249 HD21 -0.07 0.01 -0.12 -0.04 7.03 6.81 3hsuA1 ASN 249 HD22 -0.09 0.03 -0.13 -0.04 7.74 7.51 3hsuA1 ALA 250 H -0.80 0.19 0.22 -0.55 8.40 7.46 3hsuA1 ALA 250 HA 0.19 0.15 0.42 -0.75 4.34 4.34 3hsuA1 ALA 250 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 3hsuA1 ASN 251 H -0.11 -0.02 -0.22 -0.55 8.53 7.64 3hsuA1 ASN 251 HA -0.03 0.31 1.05 -0.75 4.76 5.34 3hsuA1 ASN 251 HB2 -0.04 -0.04 0.05 -0.04 2.88 2.80 3hsuA1 ASN 251 HB3 -0.01 0.01 0.19 -0.04 2.79 2.94 3hsuA1 ASN 251 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.98 3hsuA1 ASN 251 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 3hsuA1 ALA 252 H 0.01 0.34 -0.07 -0.55 8.40 8.13 3hsuA1 ALA 252 HA 0.04 0.17 0.55 -0.75 4.34 4.34 3hsuA1 ALA 252 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 3hsuA1 LEU 253 H -0.04 0.29 0.14 -0.55 8.37 8.21 3hsuA1 LEU 253 HA 0.11 0.26 0.80 -0.75 4.35 4.77 3hsuA1 LEU 253 HB2 0.19 0.06 -0.08 -0.04 1.64 1.76 3hsuA1 LEU 253 HB3 -0.18 -0.06 0.13 -0.04 1.64 1.49 3hsuA1 LEU 253 HG 0.15 0.02 -0.03 -0.04 1.64 1.74 3hsuA1 LEU 253 HD13 0.18 -0.00 -0.05 -0.04 0.93 1.02 3hsuA1 LEU 253 HD23 -0.08 -0.00 -0.30 -0.04 0.89 0.46 3hsuA1 ASN 254 H 0.06 0.57 0.37 -0.55 8.53 8.98 3hsuA1 ASN 254 HA -0.15 0.23 1.22 -0.75 4.76 5.31 3hsuA1 ASN 254 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.87 3hsuA1 ASN 254 HB3 -0.08 0.09 0.14 -0.04 2.79 2.90 3hsuA1 ASN 254 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 3hsuA1 ASN 254 HD22 -0.05 -0.00 -0.03 -0.04 7.74 7.61 3hsuA1 TRP 255 H -0.06 0.64 0.47 -0.55 7.97 8.48 3hsuA1 TRP 255 HA -0.05 0.26 1.07 -0.75 4.62 5.16 3hsuA1 TRP 255 HB2 0.03 -0.11 0.06 -0.04 3.23 3.17 3hsuA1 TRP 255 HB3 -0.02 0.04 0.05 -0.04 3.23 3.26 3hsuA1 TRP 255 HD1 -0.19 -0.10 -0.50 -0.04 7.22 6.39 3hsuA1 TRP 255 HE1 -0.50 0.04 -0.16 -0.04 10.20 9.54 3hsuA1 TRP 255 HE3 -0.13 -0.01 -0.11 -0.04 7.59 7.29 3hsuA1 TRP 255 HZ2 0.26 0.08 -0.12 -0.04 7.44 7.62 3hsuA1 TRP 255 HZ3 -0.33 -0.01 -0.15 -0.04 7.13 6.60 3hsuA1 TRP 255 HH2 -0.10 0.06 -0.31 -0.04 7.19 6.80 3hsuA1 GLU 256 H 0.09 0.57 0.45 -0.55 8.60 9.16 3hsuA1 GLU 256 HA -0.52 0.21 0.76 -0.75 4.29 3.99 3hsuA1 GLU 256 HB2 -0.17 0.06 0.20 -0.04 2.09 2.14 3hsuA1 GLU 256 HB3 -0.06 -0.01 -0.09 -0.04 1.99 1.78 3hsuA1 GLU 256 HG2 0.09 0.04 -0.04 -0.04 2.34 2.39 3hsuA1 GLU 256 HG3 0.12 -0.04 -0.20 -0.04 2.34 2.18 3hsuA1 GLY 257 H -0.99 0.46 0.36 -0.55 8.43 7.71 3hsuA1 GLY 257 HA2 -1.05 -0.04 0.30 -0.51 4.01 2.71 3hsuA1 GLY 257 HA3 -0.17 0.30 0.45 -0.51 4.01 4.09 3hsuA1 ASN 258 H 0.01 0.20 0.23 -0.55 8.53 8.42 3hsuA1 ASN 258 HA 0.03 0.24 1.04 -0.75 4.76 5.32 3hsuA1 ASN 258 HB2 0.06 0.10 0.06 -0.04 2.88 3.06 3hsuA1 ASN 258 HB3 -0.11 0.01 -0.08 -0.04 2.79 2.57 3hsuA1 ASN 258 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.83 3hsuA1 ASN 258 HD22 -0.06 0.04 -0.15 -0.04 7.74 7.52 3hsuA1 PHE 259 H 0.17 0.41 0.27 -0.55 8.34 8.64 3hsuA1 PHE 259 HA 0.19 0.35 1.06 -0.75 4.62 5.46 3hsuA1 PHE 259 HB2 0.08 0.02 -0.12 -0.04 3.15 3.09 3hsuA1 PHE 259 HB3 0.06 -0.05 0.09 -0.04 3.06 3.12 3hsuA1 PHE 259 HD2 0.07 0.05 -0.35 -0.04 7.28 7.01 3hsuA1 PHE 259 HE2 0.06 -0.09 -0.20 -0.04 7.38 7.11 3hsuA1 PHE 259 HZ 0.05 -0.01 -0.17 -0.04 7.32 7.15 3hsuA1 PHE 260 H 0.10 0.79 0.23 -0.55 8.34 8.90 3hsuA1 PHE 260 HA -0.12 0.14 0.78 -0.75 4.62 4.66 3hsuA1 PHE 260 HB2 -0.22 0.02 0.31 -0.04 3.15 3.21 3hsuA1 PHE 260 HB3 -0.15 -0.03 0.20 -0.04 3.06 3.04 3hsuA1 PHE 260 HD2 0.01 0.14 0.04 -0.04 7.28 7.43 3hsuA1 PHE 260 HE2 0.14 0.06 -0.04 -0.04 7.38 7.50 3hsuA1 PHE 260 HZ 0.44 -0.07 -0.07 -0.04 7.32 7.58 3hsuA1 GLY 261 H -0.27 0.55 0.06 -0.55 8.43 8.22 3hsuA1 GLY 261 HA2 -0.13 0.04 0.28 -0.51 4.01 3.69 3hsuA1 GLY 261 HA3 -0.48 0.05 0.36 -0.51 4.01 3.43 3hsuA1 ASN 262 H 0.19 0.11 0.10 -0.55 8.53 8.37 3hsuA1 ASN 262 HA 0.11 0.26 0.74 -0.75 4.76 5.12 3hsuA1 ASN 262 HB2 0.07 -0.07 0.15 -0.04 2.88 2.98 3hsuA1 ASN 262 HB3 0.06 0.13 0.04 -0.04 2.79 2.98 3hsuA1 ASN 262 HD21 0.07 0.07 0.02 -0.04 7.03 7.15 3hsuA1 ASN 262 HD22 0.06 0.09 0.02 -0.04 7.74 7.87 3hsuA1 ALA 263 H 0.07 0.21 0.13 -0.55 8.40 8.26 3hsuA1 ALA 263 HA 0.04 0.13 0.36 -0.75 4.34 4.12 3hsuA1 ALA 263 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 3hsuA1 LYS 264 H 0.04 0.07 -0.17 -0.55 8.42 7.81 3hsuA1 LYS 264 HA -0.00 0.13 0.43 -0.75 4.32 4.13 3hsuA1 LYS 264 HB2 0.04 -0.06 0.06 -0.04 1.87 1.87 3hsuA1 LYS 264 HB3 0.02 0.09 -0.02 -0.04 1.79 1.83 3hsuA1 LYS 264 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 3hsuA1 LYS 264 HG3 0.02 -0.08 0.04 -0.04 1.46 1.39 3hsuA1 LYS 264 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 3hsuA1 LYS 264 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3hsuA1 LYS 264 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 3hsuA1 LYS 264 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95 3hsuA1 ASP 265 H 0.09 0.05 -0.22 -0.55 8.40 7.77 3hsuA1 ASP 265 HA 0.02 0.12 0.41 -0.75 4.63 4.42 3hsuA1 ASP 265 HB2 0.32 0.01 0.04 -0.04 2.71 3.04 3hsuA1 ASP 265 HB3 0.18 0.08 -0.04 -0.04 2.70 2.88 3hsuA1 LEU 266 H -0.08 0.32 -0.29 -0.55 8.37 7.78 3hsuA1 LEU 266 HA -0.73 0.08 0.33 -0.75 4.35 3.28 3hsuA1 LEU 266 HB2 -0.43 0.06 -0.07 -0.04 1.64 1.16 3hsuA1 LEU 266 HB3 -0.15 0.01 0.04 -0.04 1.64 1.50 3hsuA1 LEU 266 HG -0.33 -0.03 -0.29 -0.04 1.64 0.95 3hsuA1 LEU 266 HD13 -0.66 -0.01 -0.09 -0.04 0.93 0.13 3hsuA1 LEU 266 HD23 -0.08 0.00 -0.20 -0.04 0.89 0.57 3hsuA1 LYS 267 H -0.10 0.54 -0.17 -0.55 8.42 8.14 3hsuA1 LYS 267 HA -0.12 0.00 0.38 -0.75 4.32 3.83 3hsuA1 LYS 267 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.77 3hsuA1 LYS 267 HB3 -0.07 0.02 0.12 -0.04 1.79 1.82 3hsuA1 LYS 267 HG2 -0.04 0.17 0.25 -0.04 1.46 1.80 3hsuA1 LYS 267 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 3hsuA1 LYS 267 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 3hsuA1 LYS 267 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3hsuA1 LYS 267 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3hsuA1 LYS 267 HE3 -0.01 -0.18 0.11 -0.04 2.99 2.87 3hsuA1 LYS 268 H -0.07 0.31 -0.39 -0.55 8.42 7.71 3hsuA1 LYS 268 HA -0.03 0.03 0.44 -0.75 4.32 4.00 3hsuA1 LYS 268 HB2 -0.02 0.13 0.09 -0.04 1.87 2.03 3hsuA1 LYS 268 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 3hsuA1 LYS 268 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 3hsuA1 LYS 268 HG3 -0.02 0.14 0.06 -0.04 1.46 1.60 3hsuA1 LYS 268 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3hsuA1 LYS 268 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3hsuA1 LYS 268 HE2 0.01 -0.00 -0.16 -0.04 2.99 2.80 3hsuA1 LYS 268 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 3hsuA1 ILE 269 H -0.12 0.29 -0.41 -0.55 8.25 7.45 3hsuA1 ILE 269 HA 0.04 0.10 0.61 -0.75 4.18 4.18 3hsuA1 ILE 269 HB -0.22 0.07 0.13 -0.04 1.89 1.82 3hsuA1 ILE 269 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.45 3hsuA1 ILE 269 HG13 -0.08 0.13 -0.03 -0.04 1.21 1.19 3hsuA1 ILE 269 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.90 3hsuA1 ILE 269 HD13 -0.21 -0.04 -0.12 -0.04 0.88 0.47 3hsuA1 LEU 270 H -0.13 0.52 -0.00 -0.55 8.37 8.20 3hsuA1 LEU 270 HA -0.12 0.06 0.43 -0.75 4.35 3.96 3hsuA1 LEU 270 HB2 -0.16 0.04 0.06 -0.04 1.64 1.54 3hsuA1 LEU 270 HB3 -0.13 -0.07 -0.05 -0.04 1.64 1.34 3hsuA1 LEU 270 HG -0.30 0.12 -0.05 -0.04 1.64 1.37 3hsuA1 LEU 270 HD13 -0.43 -0.02 -0.15 -0.04 0.93 0.28 3hsuA1 LEU 270 HD23 -0.21 0.00 -0.15 -0.04 0.89 0.50 3hsuA1 GLN 271 H -0.07 0.55 -0.13 -0.55 8.47 8.28 3hsuA1 GLN 271 HA -0.06 -0.04 0.31 -0.75 4.36 3.81 3hsuA1 GLN 271 HB2 -0.05 0.15 0.13 -0.04 2.15 2.35 3hsuA1 GLN 271 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 3hsuA1 GLN 271 HG2 -0.02 -0.04 -0.17 -0.04 2.40 2.13 3hsuA1 GLN 271 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 3hsuA1 GLN 271 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3hsuA1 GLN 271 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.59 3hsuA1 PRO 272 HA 0.00 0.02 0.41 -0.51 4.44 4.36 3hsuA1 PRO 272 HB2 0.05 0.07 0.01 -0.04 2.28 2.36 3hsuA1 PRO 272 HB3 0.04 -0.00 0.04 -0.04 2.02 2.06 3hsuA1 PRO 272 HG2 0.05 0.13 0.08 -0.04 2.03 2.25 3hsuA1 PRO 272 HG3 0.02 -0.04 0.04 -0.04 2.03 2.01 3hsuA1 PRO 272 HD2 -0.01 0.29 -0.51 -0.04 3.68 3.42 3hsuA1 PRO 272 HD3 -0.01 0.09 -0.04 -0.04 3.65 3.64 3hsuA1 ILE 273 H -0.15 0.35 -0.24 -0.55 8.25 7.66 3hsuA1 ILE 273 HA -0.20 0.04 0.46 -0.75 4.18 3.73 3hsuA1 ILE 273 HB -1.41 0.02 0.02 -0.04 1.89 0.48 3hsuA1 ILE 273 HG12 -0.32 -0.02 -0.25 -0.04 1.49 0.85 3hsuA1 ILE 273 HG13 -0.71 -0.02 -0.06 -0.04 1.21 0.38 3hsuA1 ILE 273 HG23 -0.50 0.04 0.02 -0.04 0.93 0.45 3hsuA1 ILE 273 HD13 -1.92 -0.00 -0.11 -0.04 0.88 -1.19 3hsuA1 MET 274 H -0.02 0.68 -0.13 -0.55 8.47 8.44 3hsuA1 MET 274 HA 0.28 0.04 0.35 -0.75 4.52 4.43 3hsuA1 MET 274 HB2 -0.06 0.14 0.07 -0.04 2.15 2.27 3hsuA1 MET 274 HB3 -0.09 -0.07 -0.08 -0.04 2.03 1.76 3hsuA1 MET 274 HG2 -0.54 -0.05 -0.11 -0.04 2.63 1.89 3hsuA1 MET 274 HG3 -0.06 0.12 -0.05 -0.04 2.56 2.54 3hsuA1 MET 274 HE3 -0.27 -0.04 -0.27 -0.04 2.10 1.48 3hsuA1 LYS 275 H 0.01 0.45 -0.30 -0.55 8.42 8.02 3hsuA1 LYS 275 HA 0.03 -0.01 0.47 -0.75 4.32 4.05 3hsuA1 LYS 275 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 3hsuA1 LYS 275 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 3hsuA1 LYS 275 HG2 -0.00 -0.08 -0.00 -0.04 1.46 1.34 3hsuA1 LYS 275 HG3 -0.01 0.38 0.07 -0.04 1.46 1.86 3hsuA1 LYS 275 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3hsuA1 LYS 275 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3hsuA1 LYS 275 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 3hsuA1 LYS 275 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3hsuA1 LYS 276 H 0.01 0.59 0.02 -0.55 8.42 8.49 3hsuA1 LYS 276 HA 0.02 0.02 0.41 -0.75 4.32 4.02 3hsuA1 LYS 276 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 3hsuA1 LYS 276 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 3hsuA1 LYS 276 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 3hsuA1 LYS 276 HG3 0.03 0.16 0.07 -0.04 1.46 1.67 3hsuA1 LYS 276 HD2 0.09 -0.01 -0.08 -0.04 1.69 1.64 3hsuA1 LYS 276 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 3hsuA1 LYS 276 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 3hsuA1 LYS 276 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 3hsuA1 ALA 277 H 0.10 0.46 -0.48 -0.55 8.40 7.93 3hsuA1 ALA 277 HA 0.02 0.03 0.51 -0.75 4.34 4.14 3hsuA1 ALA 277 HB3 0.39 -0.01 0.06 -0.04 1.41 1.81 3hsuA1 GLY 278 H 0.05 0.38 -0.62 -0.55 8.43 7.69 3hsuA1 GLY 278 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 3hsuA1 GLY 278 HA3 -0.08 0.07 0.64 -0.51 4.01 4.13 3hsuA1 GLY 279 H 0.12 0.42 0.11 -0.55 8.43 8.53 3hsuA1 GLY 279 HA2 0.08 0.03 0.27 -0.51 4.01 3.89 3hsuA1 GLY 279 HA3 0.07 -0.05 0.44 -0.51 4.01 3.97 3hsuA1 LYS 280 H 0.08 0.08 0.20 -0.55 8.42 8.23 3hsuA1 LYS 280 HA 0.09 -0.02 0.36 -0.75 4.32 4.00 3hsuA1 LYS 280 HB2 0.61 0.21 -0.09 -0.04 1.87 2.56 3hsuA1 LYS 280 HB3 0.35 0.10 0.24 -0.04 1.79 2.44 3hsuA1 LYS 280 HG2 0.13 0.12 -0.05 -0.04 1.46 1.62 3hsuA1 LYS 280 HG3 0.17 -0.08 0.03 -0.04 1.46 1.54 3hsuA1 LYS 280 HD2 0.12 0.04 0.12 -0.04 1.69 1.93 3hsuA1 LYS 280 HD3 0.09 -0.04 0.12 -0.04 1.68 1.80 3hsuA1 LYS 280 HE2 0.07 -0.05 0.05 -0.04 2.99 3.03 3hsuA1 LYS 280 HE3 0.06 -0.03 0.05 -0.04 2.99 3.02 3hsuA1 SER 281 H -0.02 0.14 -0.18 -0.55 8.46 7.85 3hsuA1 SER 281 HA -0.29 0.28 0.80 -0.75 4.49 4.53 3hsuA1 SER 281 HB2 -0.66 -0.07 -0.12 -0.04 3.95 3.06 3hsuA1 SER 281 HB3 -0.35 0.11 -0.27 -0.04 3.93 3.37 3hsuA1 THR 282 H -0.33 0.52 0.29 -0.55 8.28 8.20 3hsuA1 THR 282 HA -0.18 0.09 0.64 -0.75 4.39 4.20 3hsuA1 THR 282 HB -0.11 0.07 -0.20 -0.04 4.32 4.04 3hsuA1 THR 282 HG23 -0.14 0.01 -0.14 -0.04 1.22 0.91 3hsuA1 ILE 283 H -0.14 0.16 0.15 -0.55 8.25 7.87 3hsuA1 ILE 283 HA -0.16 0.16 0.88 -0.75 4.18 4.30 3hsuA1 ILE 283 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 3hsuA1 ILE 283 HG12 -0.16 0.03 -0.02 -0.04 1.49 1.30 3hsuA1 ILE 283 HG13 -0.15 -0.05 0.04 -0.04 1.21 1.01 3hsuA1 ILE 283 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.77 3hsuA1 ILE 283 HD13 -0.11 0.00 -0.02 -0.04 0.88 0.72 3hsuA1 SER 284 H -0.12 0.43 0.35 -0.55 8.46 8.58 3hsuA1 SER 284 HA -0.09 0.18 0.81 -0.75 4.49 4.64 3hsuA1 SER 284 HB2 -0.09 -0.00 0.06 -0.04 3.95 3.87 3hsuA1 SER 284 HB3 -0.11 0.01 -0.01 -0.04 3.93 3.78 3hsuA1 LYS 285 H -0.06 0.34 0.20 -0.55 8.42 8.35 3hsuA1 LYS 285 HA -0.06 0.16 0.66 -0.75 4.32 4.33 3hsuA1 LYS 285 HB2 -0.08 -0.10 -0.02 -0.04 1.87 1.63 3hsuA1 LYS 285 HB3 -0.09 0.02 -0.11 -0.04 1.79 1.57 3hsuA1 LYS 285 HG2 -0.09 0.08 -0.01 -0.04 1.46 1.40 3hsuA1 LYS 285 HG3 -0.08 -0.03 -0.41 -0.04 1.46 0.90 3hsuA1 LYS 285 HD2 -0.11 -0.03 -0.14 -0.04 1.69 1.38 3hsuA1 LYS 285 HD3 -0.13 0.01 -0.10 -0.04 1.68 1.42 3hsuA1 LYS 285 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 3hsuA1 LYS 285 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 3hsuA1 LEU 286 H -0.04 0.22 -0.03 -0.55 8.37 7.97 3hsuA1 LEU 286 HA 0.03 0.28 0.71 -0.75 4.35 4.62 3hsuA1 LEU 286 HB2 -0.01 0.07 -0.19 -0.04 1.64 1.46 3hsuA1 LEU 286 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.63 3hsuA1 LEU 286 HG -0.00 -0.07 -0.13 -0.04 1.64 1.39 3hsuA1 LEU 286 HD13 0.01 0.03 -0.01 -0.04 0.93 0.91 3hsuA1 LEU 286 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 3hsuA1 VAL 287 H -0.01 0.63 0.24 -0.55 8.24 8.54 3hsuA1 VAL 287 HA -0.02 0.14 0.99 -0.75 4.13 4.48 3hsuA1 VAL 287 HB -0.06 0.05 -0.07 -0.04 2.12 2.00 3hsuA1 VAL 287 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.78 3hsuA1 VAL 287 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.63 3hsuA1 GLU 288 H -0.01 0.16 0.21 -0.55 8.60 8.42 3hsuA1 GLU 288 HA 0.01 0.17 0.85 -0.75 4.29 4.57 3hsuA1 GLU 288 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 3hsuA1 GLU 288 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 3hsuA1 GLU 288 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 3hsuA1 GLU 288 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3hsuA1 THR 289 H -0.01 0.74 0.45 -0.55 8.28 8.91 3hsuA1 THR 289 HA -0.01 0.12 0.67 -0.75 4.39 4.43 3hsuA1 THR 289 HB -0.05 0.08 -0.27 -0.04 4.32 4.03 3hsuA1 THR 289 HG23 -0.08 0.07 -0.16 -0.04 1.22 1.02 3hsuA1 ASP 290 H 0.02 0.02 0.16 -0.55 8.40 8.05 3hsuA1 ASP 290 HA 0.08 0.33 0.89 -0.75 4.63 5.18 3hsuA1 ASP 290 HB2 0.13 -0.03 0.18 -0.04 2.71 2.95 3hsuA1 ASP 290 HB3 0.06 0.18 0.02 -0.04 2.70 2.92 3hsuA1 TRP 291 H 0.30 0.34 0.08 -0.55 7.97 8.14 3hsuA1 TRP 291 HA -0.03 0.09 0.34 -0.75 4.62 4.27 3hsuA1 TRP 291 HB2 0.01 0.12 0.08 -0.04 3.23 3.40 3hsuA1 TRP 291 HB3 0.02 -0.01 0.05 -0.04 3.23 3.25 3hsuA1 TRP 291 HD1 -0.02 0.05 -0.11 -0.04 7.22 7.10 3hsuA1 TRP 291 HE1 -0.09 -0.01 0.01 -0.04 10.20 10.07 3hsuA1 TRP 291 HE3 -0.03 -0.03 -0.09 -0.04 7.59 7.40 3hsuA1 TRP 291 HZ2 -0.12 0.23 0.01 -0.04 7.44 7.52 3hsuA1 TRP 291 HZ3 -0.00 0.01 -0.11 -0.04 7.13 7.00 3hsuA1 TRP 291 HH2 0.30 -0.04 -0.10 -0.04 7.19 7.31 3hsuA1 TYR 292 H 0.29 0.14 -0.07 -0.55 8.29 8.10 3hsuA1 TYR 292 HA -0.08 0.12 0.36 -0.75 4.56 4.21 3hsuA1 TYR 292 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 3hsuA1 TYR 292 HB3 -0.00 -0.05 0.02 -0.04 2.98 2.90 3hsuA1 TYR 292 HD2 -0.03 0.00 -0.08 -0.04 7.15 7.00 3hsuA1 TYR 292 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 3hsuA1 GLY 293 H 0.06 -0.03 -0.46 -0.55 8.43 7.45 3hsuA1 GLY 293 HA2 -0.17 0.09 0.33 -0.51 4.01 3.75 3hsuA1 GLY 293 HA3 -0.07 -0.05 0.25 -0.51 4.01 3.62 3hsuA1 GLN 294 H -0.17 0.56 -0.10 -0.55 8.47 8.21 3hsuA1 GLN 294 HA -0.24 0.04 0.36 -0.75 4.36 3.77 3hsuA1 GLN 294 HB2 -0.14 -0.05 -0.05 -0.04 2.15 1.87 3hsuA1 GLN 294 HB3 -0.17 0.01 -0.03 -0.04 2.02 1.79 3hsuA1 GLN 294 HG2 -0.41 -0.04 -0.08 -0.04 2.40 1.83 3hsuA1 GLN 294 HG3 -0.54 0.27 0.16 -0.04 2.39 2.25 3hsuA1 GLN 294 HE21 -1.05 -0.02 -0.12 -0.04 6.97 5.74 3hsuA1 GLN 294 HE22 -2.95 0.01 -0.05 -0.04 7.69 4.66 3hsuA1 ILE 295 H -0.40 0.50 -0.22 -0.55 8.25 7.58 3hsuA1 ILE 295 HA -0.22 0.03 0.34 -0.75 4.18 3.57 3hsuA1 ILE 295 HB -0.35 0.11 0.12 -0.04 1.89 1.73 3hsuA1 ILE 295 HG12 -0.42 -0.01 -0.02 -0.04 1.49 1.00 3hsuA1 ILE 295 HG13 -0.83 0.16 0.05 -0.04 1.21 0.55 3hsuA1 ILE 295 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 3hsuA1 ILE 295 HD13 -0.20 -0.03 -0.10 -0.04 0.88 0.51 3hsuA1 ASN 296 H -0.38 0.47 -0.27 -0.55 8.53 7.80 3hsuA1 ASN 296 HA -0.28 0.02 0.44 -0.75 4.76 4.18 3hsuA1 ASN 296 HB2 -0.39 0.11 0.10 -0.04 2.88 2.66 3hsuA1 ASN 296 HB3 -0.29 -0.06 0.14 -0.04 2.79 2.54 3hsuA1 ASN 296 HD21 -1.47 -0.11 -0.01 -0.04 7.03 5.40 3hsuA1 ASN 296 HD22 -1.01 0.78 0.15 -0.04 7.74 7.62 3hsuA1 THR 297 H -0.37 0.47 -0.81 -0.55 8.28 7.02 3hsuA1 THR 297 HA -0.43 0.11 0.73 -0.75 4.39 4.04 3hsuA1 THR 297 HB -0.91 0.20 0.11 -0.04 4.32 3.67 3hsuA1 THR 297 HG23 -0.87 -0.04 -0.02 -0.04 1.22 0.25 3hsuA1 TYR 298 H -0.28 0.43 -0.14 -0.55 8.29 7.75 3hsuA1 TYR 298 HA -0.76 0.17 0.90 -0.75 4.56 4.11 3hsuA1 TYR 298 HB2 -0.10 0.08 0.11 -0.04 3.06 3.11 3hsuA1 TYR 298 HB3 -0.07 -0.07 0.12 -0.04 2.98 2.92 3hsuA1 TYR 298 HD2 -0.07 0.08 -0.05 -0.04 7.15 7.07 3hsuA1 TYR 298 HE2 -0.30 -0.02 -0.08 -0.04 6.85 6.41 3hsuA1 LEU 299 H -0.35 0.17 -0.21 -0.55 8.37 7.44 3hsuA1 LEU 299 HA -0.10 0.22 0.63 -0.75 4.35 4.35 3hsuA1 LEU 299 HB2 -0.15 -0.07 -0.00 -0.04 1.64 1.38 3hsuA1 LEU 299 HB3 -0.08 0.09 -0.01 -0.04 1.64 1.60 3hsuA1 LEU 299 HG -0.20 0.01 0.01 -0.04 1.64 1.41 3hsuA1 LEU 299 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 3hsuA1 LEU 299 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 3hsuA1 TYR 300 H -0.46 0.10 -0.12 -0.55 8.29 7.26 3hsuA1 TYR 300 HA -0.06 0.05 0.25 -0.75 4.56 4.04 3hsuA1 TYR 300 HB2 -0.04 0.16 -0.13 -0.04 3.06 3.01 3hsuA1 TYR 300 HB3 -0.06 0.01 0.11 -0.04 2.98 3.00 3hsuA1 TYR 300 HD2 -0.06 0.03 -0.17 -0.04 7.15 6.90 3hsuA1 TYR 300 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.72 3hsuA1 GLY 301 H -0.04 0.06 -0.19 -0.55 8.43 7.71 3hsuA1 GLY 301 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.73 3hsuA1 GLY 301 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 3hsuA1 ALA 302 H 0.03 0.36 -0.67 -0.55 8.40 7.58 3hsuA1 ALA 302 HA 0.06 0.06 0.49 -0.75 4.34 4.20 3hsuA1 ALA 302 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 3hsuA1 ASP 303 H 0.06 0.11 0.10 -0.55 8.40 8.11 3hsuA1 ASP 303 HA -0.00 0.07 0.46 -0.75 4.63 4.40 3hsuA1 ASP 303 HB2 0.04 -0.01 -0.02 -0.04 2.71 2.67 3hsuA1 ASP 303 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.59 3hsuA1 LEU 304 H -0.02 0.13 0.11 -0.55 8.37 8.04 3hsuA1 LEU 304 HA -0.05 0.11 0.42 -0.75 4.35 4.08 3hsuA1 LEU 304 HB2 -0.08 0.06 0.06 -0.04 1.64 1.65 3hsuA1 LEU 304 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.64 3hsuA1 LEU 304 HG -0.01 -0.01 -0.29 -0.04 1.64 1.29 3hsuA1 LEU 304 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 3hsuA1 LEU 304 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3hsuA1 ASN 305 H -0.00 0.09 -0.12 -0.55 8.53 7.95 3hsuA1 ASN 305 HA 0.03 0.11 0.68 -0.75 4.76 4.83 3hsuA1 ASN 305 HB2 0.03 0.00 -0.02 -0.04 2.88 2.84 3hsuA1 ASN 305 HB3 0.01 0.00 0.14 -0.04 2.79 2.90 3hsuA1 ASN 305 HD21 0.10 0.02 -0.06 -0.04 7.03 7.05 3hsuA1 ASN 305 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 3hsuA1 ILE 306 H -0.04 0.24 0.05 -0.55 8.25 7.95 3hsuA1 ILE 306 HA -0.09 0.15 0.90 -0.75 4.18 4.38 3hsuA1 ILE 306 HB -0.16 0.03 -0.04 -0.04 1.89 1.68 3hsuA1 ILE 306 HG12 0.03 0.02 -0.22 -0.04 1.49 1.28 3hsuA1 ILE 306 HG13 -0.03 -0.02 -0.64 -0.04 1.21 0.48 3hsuA1 ILE 306 HG23 -0.17 0.04 -0.22 -0.04 0.93 0.54 3hsuA1 ILE 306 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.68 3hsuA1 THR 307 H -0.26 0.05 -0.01 -0.55 8.28 7.51 3hsuA1 THR 307 HA -0.46 0.24 0.95 -0.75 4.39 4.37 3hsuA1 THR 307 HB -1.06 0.13 0.10 -0.04 4.32 3.45 3hsuA1 THR 307 HG23 -1.05 -0.00 -0.17 -0.04 1.22 -0.05 3hsuA1 TYR 308 H -0.71 0.08 0.11 -0.55 8.29 7.23 3hsuA1 TYR 308 HA 0.00 0.33 0.98 -0.75 4.56 5.12 3hsuA1 TYR 308 HB2 0.06 -0.01 0.05 -0.04 3.06 3.12 3hsuA1 TYR 308 HB3 0.05 0.20 -0.20 -0.04 2.98 2.99 3hsuA1 TYR 308 HD2 0.12 0.05 -0.12 -0.04 7.15 7.16 3hsuA1 TYR 308 HE2 0.11 0.01 -0.02 -0.04 6.85 6.91 3hsuA1 ASN 309 H -0.21 -0.00 -0.13 -0.55 8.53 7.64 3hsuA1 ASN 309 HA 0.11 0.21 0.76 -0.75 4.76 5.09 3hsuA1 ASN 309 HB2 -0.10 -0.06 0.18 -0.04 2.88 2.86 3hsuA1 ASN 309 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 3hsuA1 ASN 309 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3hsuA1 ASN 309 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 3hsuA1 TYR 310 H 0.19 0.39 -0.26 -0.55 8.29 8.06 3hsuA1 TYR 310 HA 0.03 0.10 0.96 -0.75 4.56 4.89 3hsuA1 TYR 310 HB2 0.01 -0.02 -0.27 -0.04 3.06 2.73 3hsuA1 TYR 310 HB3 0.04 0.08 0.02 -0.04 2.98 3.08 3hsuA1 TYR 310 HD2 0.02 0.06 -0.03 -0.04 7.15 7.16 3hsuA1 TYR 310 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 3hsuA1 ASP 311 H -0.24 0.12 -0.01 -0.55 8.40 7.72 3hsuA1 ASP 311 HA -0.07 0.33 0.75 -0.75 4.63 4.89 3hsuA1 ASP 311 HB2 0.06 -0.03 -0.26 -0.04 2.71 2.44 3hsuA1 ASP 311 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 3hsuA1 VAL 312 H -1.05 0.10 -0.02 -0.55 8.24 6.73 3hsuA1 VAL 312 HA -0.06 0.14 0.78 -0.75 4.13 4.24 3hsuA1 VAL 312 HB -0.37 -0.02 0.06 -0.04 2.12 1.74 3hsuA1 VAL 312 HG13 0.22 0.01 -0.08 -0.04 0.97 1.09 3hsuA1 VAL 312 HG23 -0.13 -0.03 -0.01 -0.04 0.95 0.74 3hsuA1 HIS 313 H 0.14 0.20 0.23 -0.55 8.41 8.43 3hsuA1 HIS 313 HA -0.17 0.22 0.92 -0.75 4.63 4.84 3hsuA1 HIS 313 HB2 -0.02 -0.10 -0.03 -0.04 3.26 3.07 3hsuA1 HIS 313 HB3 -0.18 0.07 0.15 -0.04 3.20 3.20 3hsuA1 HIS 313 HD2 -0.00 0.02 -0.36 -0.04 6.97 6.59 3hsuA1 HIS 313 HE1 0.05 0.27 -0.15 -0.04 7.75 7.87 3hsuA1 GLU 314 H -0.43 0.73 0.44 -0.55 8.60 8.79 3hsuA1 GLU 314 HA 0.05 0.17 0.71 -0.75 4.29 4.46 3hsuA1 GLU 314 HB2 -0.29 -0.02 -0.08 -0.04 2.09 1.65 3hsuA1 GLU 314 HB3 0.18 -0.06 0.02 -0.04 1.99 2.09 3hsuA1 GLU 314 HG2 0.20 0.06 0.05 -0.04 2.34 2.61 3hsuA1 GLU 314 HG3 0.13 0.01 -0.42 -0.04 2.34 2.01 3hsuA1 TYR 315 H 0.13 0.31 0.16 -0.55 8.29 8.33 3hsuA1 TYR 315 HA -0.37 -0.05 0.89 -0.75 4.56 4.27 3hsuA1 TYR 315 HB2 -0.93 0.03 -0.06 -0.04 3.06 2.06 3hsuA1 TYR 315 HB3 -0.11 0.13 0.28 -0.04 2.98 3.23 3hsuA1 TYR 315 HD2 -0.27 -0.02 -0.19 -0.04 7.15 6.63 3hsuA1 TYR 315 HE2 -0.15 0.07 -0.10 -0.04 6.85 6.62 3hsuA1 PHE 316 H -0.81 0.20 0.18 -0.55 8.34 7.36 3hsuA1 PHE 316 HA -0.31 0.21 0.79 -0.75 4.62 4.56 3hsuA1 PHE 316 HB2 -0.65 0.09 0.01 -0.04 3.15 2.56 3hsuA1 PHE 316 HB3 -0.23 -0.01 -0.25 -0.04 3.06 2.52 3hsuA1 PHE 316 HD2 -0.65 -0.07 -0.39 -0.04 7.28 6.13 3hsuA1 PHE 316 HE2 -0.72 0.00 -0.12 -0.04 7.38 6.50 3hsuA1 PHE 316 HZ 0.17 0.01 -0.08 -0.04 7.32 7.38 3hsuA1 TYR 317 H -0.17 0.67 0.36 -0.55 8.29 8.60 3hsuA1 TYR 317 HA -0.35 0.14 0.88 -0.75 4.56 4.48 3hsuA1 TYR 317 HB2 -0.50 0.05 0.00 -0.04 3.06 2.57 3hsuA1 TYR 317 HB3 -0.21 -0.01 0.15 -0.04 2.98 2.87 3hsuA1 TYR 317 HD2 0.09 -0.01 0.05 -0.04 7.15 7.24 3hsuA1 TYR 317 HE2 0.11 -0.14 0.05 -0.04 6.85 6.82 3hsuA1 ALA 318 H -0.35 0.20 0.22 -0.55 8.40 7.92 3hsuA1 ALA 318 HA -0.43 0.26 1.13 -0.75 4.34 4.54 3hsuA1 ALA 318 HB3 -0.18 0.00 0.10 -0.04 1.41 1.30 3hsuA1 ASN 319 H -0.06 0.58 0.44 -0.55 8.53 8.95 3hsuA1 ASN 319 HA -0.01 0.09 0.47 -0.75 4.76 4.55 3hsuA1 ASN 319 HB2 -0.35 -0.03 -0.32 -0.04 2.88 2.13 3hsuA1 ASN 319 HB3 -0.21 -0.00 -0.06 -0.04 2.79 2.47 3hsuA1 ASN 319 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 3hsuA1 ASN 319 HD22 0.03 -0.05 -0.11 -0.04 7.74 7.57 3hsuA1 SER 320 H 0.11 0.26 0.27 -0.55 8.46 8.55 3hsuA1 SER 320 HA 0.45 0.15 0.69 -0.75 4.49 5.03 3hsuA1 SER 320 HB2 0.38 0.02 0.39 -0.04 3.95 4.69 3hsuA1 SER 320 HB3 0.43 0.06 0.11 -0.04 3.93 4.49 3hsuA1 LEU 321 H 0.30 0.36 0.38 -0.55 8.37 8.87 3hsuA1 LEU 321 HA 0.08 0.37 0.80 -0.75 4.35 4.85 3hsuA1 LEU 321 HB2 -0.00 0.10 -0.03 -0.04 1.64 1.67 3hsuA1 LEU 321 HB3 0.22 -0.13 -0.09 -0.04 1.64 1.59 3hsuA1 LEU 321 HG 0.13 0.02 -0.36 -0.04 1.64 1.39 3hsuA1 LEU 321 HD13 -0.06 0.05 0.19 -0.04 0.93 1.07 3hsuA1 LEU 321 HD23 -0.76 -0.03 -0.08 -0.04 0.89 -0.01 3hsuA1 THR 322 H 0.05 0.57 0.21 -0.55 8.28 8.56 3hsuA1 THR 322 HA 0.00 0.34 0.95 -0.75 4.39 4.93 3hsuA1 THR 322 HB -0.24 0.07 0.10 -0.04 4.32 4.22 3hsuA1 THR 322 HG23 -0.67 -0.05 -0.26 -0.04 1.22 0.20 3hsuA1 ALA 323 H 0.12 0.44 0.27 -0.55 8.40 8.69 3hsuA1 ALA 323 HA 0.13 0.28 0.58 -0.75 4.34 4.58 3hsuA1 ALA 323 HB3 0.37 0.02 -0.10 -0.04 1.41 1.66 3hsuA1 PRO 324 HA -0.02 -0.09 0.73 -0.51 4.44 4.55 3hsuA1 PRO 324 HB2 0.03 -0.05 0.23 -0.04 2.28 2.46 3hsuA1 PRO 324 HB3 0.03 0.08 0.16 -0.04 2.02 2.25 3hsuA1 PRO 324 HG2 0.09 0.19 -0.04 -0.04 2.03 2.23 3hsuA1 PRO 324 HG3 0.06 0.01 0.10 -0.04 2.03 2.15 3hsuA1 PRO 324 HD2 0.12 0.12 0.20 -0.04 3.68 4.08 3hsuA1 PRO 324 HD3 0.08 0.23 0.20 -0.04 3.65 4.12 3hsuA1 ARG 325 H -0.00 0.10 0.17 -0.55 8.46 8.18 3hsuA1 ARG 325 HA 0.13 0.01 0.39 -0.75 4.34 4.13 3hsuA1 ARG 325 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 3hsuA1 ARG 325 HB3 0.05 -0.02 0.09 -0.04 1.80 1.89 3hsuA1 ARG 325 HG2 0.14 0.16 -0.17 -0.04 1.67 1.76 3hsuA1 ARG 325 HG3 0.12 -0.02 0.03 -0.04 1.67 1.76 3hsuA1 ARG 325 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.22 3hsuA1 ARG 325 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 3hsuA1 LEU 326 H 0.38 0.08 0.16 -0.55 8.37 8.45 3hsuA1 LEU 326 HA 0.19 0.22 0.84 -0.75 4.35 4.85 3hsuA1 LEU 326 HB2 0.33 -0.03 0.00 -0.04 1.64 1.90 3hsuA1 LEU 326 HB3 0.20 -0.06 0.04 -0.04 1.64 1.79 3hsuA1 LEU 326 HG 0.61 0.03 -0.07 -0.04 1.64 2.17 3hsuA1 LEU 326 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 3hsuA1 LEU 326 HD23 0.25 0.04 -0.18 -0.04 0.89 0.95 3hsuA1 SER 327 H 0.12 0.15 0.16 -0.55 8.46 8.34 3hsuA1 SER 327 HA 0.10 0.18 0.56 -0.75 4.49 4.58 3hsuA1 SER 327 HB2 0.07 -0.04 0.17 -0.04 3.95 4.11 3hsuA1 SER 327 HB3 0.07 0.18 0.13 -0.04 3.93 4.27 3hsuA1 ASP 328 H 0.08 0.21 0.18 -0.55 8.40 8.32 3hsuA1 ASP 328 HA 0.10 0.13 0.40 -0.75 4.63 4.52 3hsuA1 ASP 328 HB2 0.06 -0.01 0.09 -0.04 2.71 2.81 3hsuA1 ASP 328 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 3hsuA1 GLU 329 H 0.07 0.09 -0.15 -0.55 8.60 8.06 3hsuA1 GLU 329 HA 0.07 0.08 0.37 -0.75 4.29 4.05 3hsuA1 GLU 329 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 3hsuA1 GLU 329 HB3 0.06 -0.01 0.06 -0.04 1.99 2.05 3hsuA1 GLU 329 HG2 0.05 0.06 -0.25 -0.04 2.34 2.16 3hsuA1 GLU 329 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3hsuA1 ALA 330 H 0.09 0.05 -0.29 -0.55 8.40 7.70 3hsuA1 ALA 330 HA 0.08 0.25 0.45 -0.75 4.34 4.36 3hsuA1 ALA 330 HB3 0.09 0.03 0.10 -0.04 1.41 1.60 3hsuA1 ILE 331 H 0.16 0.41 -0.17 -0.55 8.25 8.10 3hsuA1 ILE 331 HA 0.31 0.04 0.35 -0.75 4.18 4.13 3hsuA1 ILE 331 HB 0.17 0.06 0.10 -0.04 1.89 2.18 3hsuA1 ILE 331 HG12 0.34 -0.02 -0.07 -0.04 1.49 1.69 3hsuA1 ILE 331 HG13 0.22 0.11 -0.06 -0.04 1.21 1.44 3hsuA1 ILE 331 HG23 0.21 -0.00 -0.09 -0.04 0.93 1.01 3hsuA1 ILE 331 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 3hsuA1 GLN 332 H 0.14 0.64 -0.15 -0.55 8.47 8.55 3hsuA1 GLN 332 HA 0.14 -0.03 0.38 -0.75 4.36 4.10 3hsuA1 GLN 332 HB2 0.08 0.02 0.09 -0.04 2.15 2.31 3hsuA1 GLN 332 HB3 0.09 0.12 0.13 -0.04 2.02 2.32 3hsuA1 GLN 332 HG2 0.05 -0.01 -0.04 -0.04 2.40 2.36 3hsuA1 GLN 332 HG3 0.07 -0.01 -0.17 -0.04 2.39 2.23 3hsuA1 GLN 332 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 3hsuA1 GLN 332 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 3hsuA1 ALA 333 H 0.14 0.58 -0.23 -0.55 8.40 8.34 3hsuA1 ALA 333 HA 0.10 -0.03 0.41 -0.75 4.34 4.06 3hsuA1 ALA 333 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 3hsuA1 PHE 334 H 0.33 0.56 -0.19 -0.55 8.34 8.49 3hsuA1 PHE 334 HA 0.19 0.04 0.39 -0.75 4.62 4.48 3hsuA1 PHE 334 HB2 0.13 0.03 0.02 -0.04 3.15 3.29 3hsuA1 PHE 334 HB3 0.30 0.10 0.13 -0.04 3.06 3.56 3hsuA1 PHE 334 HD2 0.29 0.05 -0.14 -0.04 7.28 7.44 3hsuA1 PHE 334 HE2 0.24 -0.01 -0.12 -0.04 7.38 7.44 3hsuA1 PHE 334 HZ 0.27 -0.03 -0.12 -0.04 7.32 7.40 3hsuA1 VAL 335 H 0.44 0.62 -0.11 -0.55 8.24 8.64 3hsuA1 VAL 335 HA 0.40 0.03 0.38 -0.75 4.13 4.19 3hsuA1 VAL 335 HB 0.23 0.08 0.12 -0.04 2.12 2.50 3hsuA1 VAL 335 HG13 0.20 0.01 -0.06 -0.04 0.97 1.08 3hsuA1 VAL 335 HG23 0.48 0.04 -0.08 -0.04 0.95 1.35 3hsuA1 ASP 336 H 0.16 0.69 -0.11 -0.55 8.40 8.60 3hsuA1 ASP 336 HA 0.10 -0.04 0.41 -0.75 4.63 4.34 3hsuA1 ASP 336 HB2 0.08 0.14 0.13 -0.04 2.71 3.03 3hsuA1 ASP 336 HB3 0.04 -0.06 -0.00 -0.04 2.70 2.64 3hsuA1 TYR 337 H 0.11 0.53 -0.34 -0.55 8.29 8.03 3hsuA1 TYR 337 HA -0.21 -0.03 0.35 -0.75 4.56 3.91 3hsuA1 TYR 337 HB2 -0.26 0.16 0.13 -0.04 3.06 3.05 3hsuA1 TYR 337 HB3 -0.78 0.12 0.07 -0.04 2.98 2.34 3hsuA1 TYR 337 HD2 -1.42 0.00 -0.16 -0.04 7.15 5.53 3hsuA1 TYR 337 HE2 -0.32 -0.01 -0.07 -0.04 6.85 6.42 3hsuA1 LYS 338 H 0.02 0.43 -0.21 -0.55 8.42 8.11 3hsuA1 LYS 338 HA 0.06 -0.00 0.36 -0.75 4.32 3.98 3hsuA1 LYS 338 HB2 0.39 -0.04 0.04 -0.04 1.87 2.21 3hsuA1 LYS 338 HB3 0.25 0.13 0.17 -0.04 1.79 2.30 3hsuA1 LYS 338 HG2 -0.23 0.03 -0.41 -0.04 1.46 0.81 3hsuA1 LYS 338 HG3 0.48 -0.06 -0.08 -0.04 1.46 1.75 3hsuA1 LYS 338 HD2 0.45 -0.06 -0.06 -0.04 1.69 1.98 3hsuA1 LYS 338 HD3 0.14 -0.05 -0.06 -0.04 1.68 1.67 3hsuA1 LYS 338 HE2 -0.46 -0.03 -0.10 -0.04 2.99 2.37 3hsuA1 LYS 338 HE3 0.07 0.16 -0.00 -0.04 2.99 3.18 3hsuA1 PHE 339 H 0.32 0.46 -0.12 -0.55 8.34 8.45 3hsuA1 PHE 339 HA 0.05 0.12 0.58 -0.75 4.62 4.61 3hsuA1 PHE 339 HB2 -0.00 0.06 0.15 -0.04 3.15 3.31 3hsuA1 PHE 339 HB3 0.00 -0.06 0.03 -0.04 3.06 3.00 3hsuA1 PHE 339 HD2 0.00 0.18 0.06 -0.04 7.28 7.48 3hsuA1 PHE 339 HE2 -0.35 -0.01 -0.04 -0.04 7.38 6.95 3hsuA1 PHE 339 HZ -0.11 0.12 -0.22 -0.04 7.32 7.07 3hsuA1 ASP 340 H 0.00 0.57 -0.04 -0.55 8.40 8.39 3hsuA1 ASP 340 HA -0.01 0.24 1.16 -0.75 4.63 5.27 3hsuA1 ASP 340 HB2 -0.07 0.04 -0.00 -0.04 2.71 2.64 3hsuA1 ASP 340 HB3 -0.04 -0.05 0.11 -0.04 2.70 2.67 3hsuA1 ASN 341 H -0.31 0.56 0.05 -0.55 8.53 8.28 3hsuA1 ASN 341 HA -0.31 0.20 1.06 -0.75 4.76 4.96 3hsuA1 ASN 341 HB2 -1.76 0.08 0.11 -0.04 2.88 1.27 3hsuA1 ASN 341 HB3 -0.84 -0.05 0.19 -0.04 2.79 2.04 3hsuA1 ASN 341 HD21 -0.16 -0.03 -0.07 -0.04 7.03 6.72 3hsuA1 ASN 341 HD22 -0.27 -0.02 0.00 -0.04 7.74 7.41 3hsuA1 SER 342 H -0.14 0.19 -0.14 -0.55 8.46 7.83 3hsuA1 SER 342 HA -0.38 0.23 0.97 -0.75 4.49 4.55 3hsuA1 SER 342 HB2 0.24 -0.12 0.15 -0.04 3.95 4.18 3hsuA1 SER 342 HB3 -0.13 0.00 -0.03 -0.04 3.93 3.73 3hsuA1 SER 343 H -0.17 0.11 -0.26 -0.55 8.46 7.60 3hsuA1 SER 343 HA 0.03 0.07 0.57 -0.75 4.49 4.40 3hsuA1 SER 343 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 3hsuA1 SER 343 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.82 3hsuA1 VAL 344 H 0.04 0.22 0.22 -0.55 8.24 8.16 3hsuA1 VAL 344 HA -0.10 0.14 0.83 -0.75 4.13 4.25 3hsuA1 VAL 344 HB 0.04 -0.01 -0.02 -0.04 2.12 2.09 3hsuA1 VAL 344 HG13 -0.13 0.01 -0.30 -0.04 0.97 0.50 3hsuA1 VAL 344 HG23 0.19 0.00 -0.09 -0.04 0.95 1.01 3hsuA1 ARG 345 H -0.02 0.09 0.09 -0.55 8.46 8.07 3hsuA1 ARG 345 HA 0.00 0.08 0.42 -0.75 4.34 4.09 3hsuA1 ARG 345 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 3hsuA1 ARG 345 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 3hsuA1 ARG 345 HG2 0.00 -0.08 -0.00 -0.04 1.67 1.55 3hsuA1 ARG 345 HG3 0.02 0.05 -0.39 -0.04 1.67 1.31 3hsuA1 ARG 345 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.12 3hsuA1 ARG 345 HD3 -0.02 -0.08 -0.09 -0.04 3.22 3.00 3hsuA1 PRO 346 HA 0.07 0.06 0.59 -0.51 4.44 4.65 3hsuA1 PRO 346 HB2 0.03 0.01 0.05 -0.04 2.28 2.34 3hsuA1 PRO 346 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 3hsuA1 PRO 346 HG2 0.02 0.03 0.13 -0.04 2.03 2.16 3hsuA1 PRO 346 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 3hsuA1 PRO 346 HD2 0.01 0.06 0.24 -0.04 3.68 3.94 3hsuA1 PRO 346 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 3hsuA1 GLY 347 H 0.15 0.17 0.23 -0.55 8.43 8.43 3hsuA1 GLY 347 HA2 0.19 -0.05 0.37 -0.51 4.01 4.01 3hsuA1 GLY 347 HA3 0.08 0.20 0.78 -0.51 4.01 4.56 3hsuA1 ARG 348 H 0.12 0.43 0.03 -0.55 8.46 8.49 3hsuA1 ARG 348 HA -0.12 0.17 1.04 -0.75 4.34 4.68 3hsuA1 ARG 348 HB2 0.04 0.01 -0.08 -0.04 1.90 1.83 3hsuA1 ARG 348 HB3 0.06 0.10 0.03 -0.04 1.80 1.95 3hsuA1 ARG 348 HG2 0.13 -0.03 -0.04 -0.04 1.67 1.68 3hsuA1 ARG 348 HG3 0.08 0.14 0.11 -0.04 1.67 1.95 3hsuA1 ARG 348 HD2 0.05 0.06 0.03 -0.04 3.22 3.32 3hsuA1 ARG 348 HD3 0.02 -0.12 0.02 -0.04 3.22 3.10 3hsuA1 GLY 349 H -0.12 0.66 0.40 -0.55 8.43 8.83 3hsuA1 GLY 349 HA2 0.23 0.13 0.69 -0.51 4.01 4.55 3hsuA1 GLY 349 HA3 0.33 -0.01 0.34 -0.51 4.01 4.17 3hsuA1 TRP 350 H -0.00 0.22 0.31 -0.55 7.97 7.95 3hsuA1 TRP 350 HA 0.09 0.23 1.04 -0.75 4.62 5.22 3hsuA1 TRP 350 HB2 0.17 0.07 0.20 -0.04 3.23 3.63 3hsuA1 TRP 350 HB3 0.40 -0.03 -0.04 -0.04 3.23 3.52 3hsuA1 TRP 350 HD1 0.23 -0.02 -0.04 -0.04 7.22 7.35 3hsuA1 TRP 350 HE1 0.19 0.30 0.13 -0.04 10.20 10.79 3hsuA1 TRP 350 HE3 0.12 0.03 -0.31 -0.04 7.59 7.40 3hsuA1 TRP 350 HZ2 0.23 0.13 -0.06 -0.04 7.44 7.70 3hsuA1 TRP 350 HZ3 0.10 0.00 -0.24 -0.04 7.13 6.95 3hsuA1 TRP 350 HH2 0.31 0.07 -0.25 -0.04 7.19 7.27 3hsuA1 TRP 351 H 0.10 0.56 0.47 -0.55 7.97 8.55 3hsuA1 TRP 351 HA -0.06 0.22 0.77 -0.75 4.62 4.80 3hsuA1 TRP 351 HB2 -0.02 0.03 0.13 -0.04 3.23 3.33 3hsuA1 TRP 351 HB3 -0.09 0.04 0.05 -0.04 3.23 3.20 3hsuA1 TRP 351 HD1 0.05 -0.00 -0.24 -0.04 7.22 6.99 3hsuA1 TRP 351 HE1 -0.25 -0.00 -0.12 -0.04 10.20 9.79 3hsuA1 TRP 351 HE3 -0.02 0.07 -0.52 -0.04 7.59 7.08 3hsuA1 TRP 351 HZ2 -1.34 0.00 -0.10 -0.04 7.44 5.96 3hsuA1 TRP 351 HZ3 -0.14 -0.04 -0.14 -0.04 7.13 6.77 3hsuA1 TRP 351 HH2 -0.38 -0.02 -0.10 -0.04 7.19 6.64 3hsuA1 ILE 352 H 0.47 0.74 0.48 -0.55 8.25 9.40 3hsuA1 ILE 352 HA 0.11 0.29 1.14 -0.75 4.18 4.97 3hsuA1 ILE 352 HB 0.39 -0.03 0.08 -0.04 1.89 2.29 3hsuA1 ILE 352 HG12 0.51 -0.04 -0.28 -0.04 1.49 1.64 3hsuA1 ILE 352 HG13 -0.36 0.01 -0.09 -0.04 1.21 0.73 3hsuA1 ILE 352 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 3hsuA1 ILE 352 HD13 -0.17 0.10 0.13 -0.04 0.88 0.90 3hsuA1 GLN 353 H 0.13 0.56 0.41 -0.55 8.47 9.03 3hsuA1 GLN 353 HA 0.24 0.40 1.10 -0.75 4.36 5.36 3hsuA1 GLN 353 HB2 0.19 -0.08 0.20 -0.04 2.15 2.41 3hsuA1 GLN 353 HB3 0.16 -0.01 -0.01 -0.04 2.02 2.12 3hsuA1 GLN 353 HG2 0.08 0.06 -0.04 -0.04 2.40 2.46 3hsuA1 GLN 353 HG3 0.51 -0.03 -0.22 -0.04 2.39 2.61 3hsuA1 GLN 353 HE21 -0.18 -0.03 -0.07 -0.04 6.97 6.65 3hsuA1 GLN 353 HE22 -0.30 0.03 -0.09 -0.04 7.69 7.29 3hsuA1 TRP 354 H 0.32 0.57 0.30 -0.55 7.97 8.62 3hsuA1 TRP 354 HA -0.54 0.17 0.89 -0.75 4.62 4.39 3hsuA1 TRP 354 HB2 -0.01 0.02 0.03 -0.04 3.23 3.23 3hsuA1 TRP 354 HB3 -0.03 -0.11 0.28 -0.04 3.23 3.33 3hsuA1 TRP 354 HD1 -0.70 0.02 -0.46 -0.04 7.22 6.03 3hsuA1 TRP 354 HE1 -4.38 0.02 -0.14 -0.04 10.20 5.65 3hsuA1 TRP 354 HE3 -0.06 -0.01 -0.09 -0.04 7.59 7.40 3hsuA1 TRP 354 HZ2 -0.86 0.00 -0.09 -0.04 7.44 6.45 3hsuA1 TRP 354 HZ3 -1.03 -0.00 -0.09 -0.04 7.13 5.97 3hsuA1 TRP 354 HH2 -0.20 -0.03 -0.09 -0.04 7.19 6.83 3hsuA1 ASP 355 H -0.25 0.82 0.36 -0.55 8.40 8.79 3hsuA1 ASP 355 HA 0.40 0.10 0.93 -0.75 4.63 5.31 3hsuA1 ASP 355 HB2 -0.15 0.03 0.14 -0.04 2.71 2.69 3hsuA1 ASP 355 HB3 0.16 0.03 -0.10 -0.04 2.70 2.76 3hsuA1 PHE 356 H 0.75 0.52 0.32 -0.55 8.34 9.38 3hsuA1 PHE 356 HA 0.47 0.08 0.58 -0.75 4.62 5.00 3hsuA1 PHE 356 HB2 0.21 0.03 0.33 -0.04 3.15 3.69 3hsuA1 PHE 356 HB3 0.12 0.10 0.15 -0.04 3.06 3.39 3hsuA1 PHE 356 HD2 0.26 0.00 -0.03 -0.04 7.28 7.46 3hsuA1 PHE 356 HE2 0.19 -0.00 -0.10 -0.04 7.38 7.43 3hsuA1 PHE 356 HZ -0.20 -0.04 -0.12 -0.04 7.32 6.92 3hsuA1 HIS 357 H 0.27 0.41 0.20 -0.55 8.41 8.74 3hsuA1 HIS 357 HA 0.33 -0.09 0.41 -0.75 4.63 4.53 3hsuA1 HIS 357 HB2 -0.15 -0.15 -0.06 -0.04 3.26 2.85 3hsuA1 HIS 357 HB3 -0.07 0.15 -0.12 -0.04 3.20 3.13 3hsuA1 HIS 357 HD2 -0.46 -0.14 -0.11 -0.04 6.97 6.22 3hsuA1 HIS 357 HE1 0.22 0.20 -0.20 -0.04 7.75 7.93 3hsuA1 GLY 358 H 0.03 0.51 0.18 -0.55 8.43 8.61 3hsuA1 GLY 358 HA2 -0.08 0.08 0.75 -0.51 4.01 4.25 3hsuA1 GLY 358 HA3 -0.03 0.05 0.29 -0.51 4.01 3.82 3hsuA1 GLY 359 H -0.11 0.10 0.04 -0.55 8.43 7.91 3hsuA1 GLY 359 HA2 -0.15 -0.05 0.42 -0.51 4.01 3.72 3hsuA1 GLY 359 HA3 -0.10 0.38 0.88 -0.51 4.01 4.67 3hsuA1 LYS 360 H -0.10 0.71 0.28 -0.55 8.42 8.75 3hsuA1 LYS 360 HA -0.08 -0.02 0.35 -0.75 4.32 3.83 3hsuA1 LYS 360 HB2 -0.07 0.03 0.27 -0.04 1.87 2.06 3hsuA1 LYS 360 HB3 -0.08 0.03 0.08 -0.04 1.79 1.78 3hsuA1 LYS 360 HG2 -0.06 0.01 -0.28 -0.04 1.46 1.08 3hsuA1 LYS 360 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.35 3hsuA1 LYS 360 HD2 -0.04 -0.06 0.09 -0.04 1.69 1.63 3hsuA1 LYS 360 HD3 -0.05 0.22 0.05 -0.04 1.68 1.85 3hsuA1 LYS 360 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3hsuA1 LYS 360 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 3hsuA1 ASN 361 H -0.08 0.18 -0.34 -0.55 8.53 7.74 3hsuA1 ASN 361 HA -0.11 0.16 0.77 -0.75 4.76 4.82 3hsuA1 ASN 361 HB2 0.01 0.42 -0.07 -0.04 2.88 3.19 3hsuA1 ASN 361 HB3 -0.05 -0.23 0.13 -0.04 2.79 2.60 3hsuA1 ASN 361 HD21 -0.07 -0.01 -0.14 -0.04 7.03 6.78 3hsuA1 ASN 361 HD22 -0.09 0.39 -0.49 -0.04 7.74 7.51 3hsuA1 SER 362 H -0.23 0.42 -0.44 -0.55 8.46 7.67 3hsuA1 SER 362 HA -1.14 0.20 0.61 -0.75 4.49 3.41 3hsuA1 SER 362 HB2 -0.26 0.25 -0.17 -0.04 3.95 3.73 3hsuA1 SER 362 HB3 -0.20 0.03 -0.09 -0.04 3.93 3.63 3hsuA1 ALA 363 H -0.34 0.72 0.30 -0.55 8.40 8.53 3hsuA1 ALA 363 HA -0.16 0.07 0.33 -0.75 4.34 3.83 3hsuA1 ALA 363 HB3 -0.15 0.01 -0.20 -0.04 1.41 1.04 3hsuA1 LEU 364 H -0.17 0.18 -0.17 -0.55 8.37 7.66 3hsuA1 LEU 364 HA -0.11 -0.04 0.41 -0.75 4.35 3.86 3hsuA1 LEU 364 HB2 -0.14 -0.08 0.03 -0.04 1.64 1.40 3hsuA1 LEU 364 HB3 -0.20 0.21 0.06 -0.04 1.64 1.67 3hsuA1 LEU 364 HG -0.18 -0.09 -0.06 -0.04 1.64 1.27 3hsuA1 LEU 364 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 3hsuA1 LEU 364 HD23 -0.15 0.04 -0.47 -0.04 0.89 0.27 3hsuA1 ALA 365 H -0.14 0.16 -0.28 -0.55 8.40 7.60 3hsuA1 ALA 365 HA -0.03 0.13 0.51 -0.75 4.34 4.19 3hsuA1 ALA 365 HB3 -0.08 0.02 0.08 -0.04 1.41 1.40 3hsuA1 ALA 366 H -0.10 0.28 -0.73 -0.55 8.40 7.31 3hsuA1 ALA 366 HA -0.06 0.05 0.50 -0.75 4.34 4.08 3hsuA1 ALA 366 HB3 -0.09 0.04 0.06 -0.04 1.41 1.37 3hsuA1 VAL 367 H -0.04 0.37 -0.38 -0.55 8.24 7.63 3hsuA1 VAL 367 HA -0.03 0.07 0.83 -0.75 4.13 4.25 3hsuA1 VAL 367 HB -0.02 0.12 0.10 -0.04 2.12 2.27 3hsuA1 VAL 367 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 3hsuA1 VAL 367 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.80 3hsuA1 SER 368 H 0.02 0.09 0.14 -0.55 8.46 8.16 3hsuA1 SER 368 HA 0.03 0.18 0.48 -0.75 4.49 4.42 3hsuA1 SER 368 HB2 0.02 0.13 0.10 -0.04 3.95 4.16 3hsuA1 SER 368 HB3 0.05 -0.01 0.15 -0.04 3.93 4.08 3hsuA1 ASN 369 H 0.05 0.16 0.15 -0.55 8.53 8.35 3hsuA1 ASN 369 HA 0.08 0.20 0.44 -0.75 4.76 4.72 3hsuA1 ASN 369 HB2 0.05 -0.05 0.11 -0.04 2.88 2.95 3hsuA1 ASN 369 HB3 0.07 0.06 0.00 -0.04 2.79 2.87 3hsuA1 ASN 369 HD21 0.01 -0.07 -0.10 -0.04 7.03 6.83 3hsuA1 ASN 369 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 3hsuA1 ASP 370 H 0.10 -0.10 -0.44 -0.55 8.40 7.41 3hsuA1 ASP 370 HA 0.29 0.23 0.68 -0.75 4.63 5.08 3hsuA1 ASP 370 HB2 0.08 -0.04 -0.02 -0.04 2.71 2.68 3hsuA1 ASP 370 HB3 0.06 0.02 0.01 -0.04 2.70 2.75 3hsuA1 GLU 371 H 0.14 0.17 -0.22 -0.55 8.60 8.14 3hsuA1 GLU 371 HA 0.20 0.03 0.42 -0.75 4.29 4.20 3hsuA1 GLU 371 HB2 0.06 0.15 0.08 -0.04 2.09 2.33 3hsuA1 GLU 371 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 3hsuA1 GLU 371 HG2 0.06 0.02 0.04 -0.04 2.34 2.41 3hsuA1 GLU 371 HG3 0.06 -0.16 0.11 -0.04 2.34 2.31 3hsuA1 THR 372 H 0.09 0.33 -0.20 -0.55 8.28 7.94 3hsuA1 THR 372 HA -0.52 0.14 0.72 -0.75 4.39 3.98 3hsuA1 THR 372 HB -0.32 0.14 0.24 -0.04 4.32 4.33 3hsuA1 THR 372 HG23 -0.10 -0.02 -0.19 -0.04 1.22 0.87 3hsuA1 ALA 373 H -1.02 0.46 0.20 -0.55 8.40 7.48 3hsuA1 ALA 373 HA -1.63 0.04 0.37 -0.75 4.34 2.37 3hsuA1 ALA 373 HB3 -0.81 -0.03 -0.20 -0.04 1.41 0.33 3hsuA1 TYR 374 H -0.13 0.12 -0.23 -0.55 8.29 7.50 3hsuA1 TYR 374 HA 0.03 0.05 0.44 -0.75 4.56 4.33 3hsuA1 TYR 374 HB2 -0.04 0.04 0.04 -0.04 3.06 3.05 3hsuA1 TYR 374 HB3 -0.03 0.02 0.01 -0.04 2.98 2.93 3hsuA1 TYR 374 HD2 0.12 0.10 -0.07 -0.04 7.15 7.25 3hsuA1 TYR 374 HE2 0.36 0.05 -0.10 -0.04 6.85 7.12 3hsuA1 ALA 375 H -0.51 0.17 0.24 -0.55 8.40 7.76 3hsuA1 ALA 375 HA -0.13 0.24 0.95 -0.75 4.34 4.65 3hsuA1 ALA 375 HB3 -0.19 0.00 0.07 -0.04 1.41 1.26 3hsuA1 HIS 376 H -0.68 0.14 -0.16 -0.55 8.41 7.17 3hsuA1 HIS 376 HA -0.06 0.25 0.90 -0.75 4.63 4.96 3hsuA1 HIS 376 HB2 -0.23 -0.00 -0.01 -0.04 3.26 2.98 3hsuA1 HIS 376 HB3 -0.08 0.00 0.11 -0.04 3.20 3.18 3hsuA1 HIS 376 HD2 -0.56 -0.07 0.05 -0.04 6.97 6.34 3hsuA1 HIS 376 HE1 -0.07 0.13 0.09 -0.04 7.75 7.85 3hsuA1 ARG 377 H 0.09 0.19 -0.22 -0.55 8.46 7.97 3hsuA1 ARG 377 HA 0.20 0.09 0.22 -0.75 4.34 4.10 3hsuA1 ARG 377 HB2 0.07 -0.17 -0.06 -0.04 1.90 1.70 3hsuA1 ARG 377 HB3 0.06 0.30 0.07 -0.04 1.80 2.20 3hsuA1 ARG 377 HG2 0.21 -0.12 -0.14 -0.04 1.67 1.57 3hsuA1 ARG 377 HG3 0.10 0.06 -0.56 -0.04 1.67 1.23 3hsuA1 ARG 377 HD2 0.06 0.33 0.03 -0.04 3.22 3.60 3hsuA1 ARG 377 HD3 0.23 -0.16 -0.13 -0.04 3.22 3.12 3hsuA1 ASP 378 H 0.07 0.03 -0.54 -0.55 8.40 7.41 3hsuA1 ASP 378 HA 0.02 0.20 0.62 -0.75 4.63 4.72 3hsuA1 ASP 378 HB2 0.02 -0.02 0.10 -0.04 2.71 2.76 3hsuA1 ASP 378 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.65 3hsuA1 GLN 379 H 0.14 0.56 -0.37 -0.55 8.47 8.26 3hsuA1 GLN 379 HA 0.01 0.04 0.62 -0.75 4.36 4.28 3hsuA1 GLN 379 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 3hsuA1 GLN 379 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.93 3hsuA1 GLN 379 HG2 0.12 -0.15 -0.10 -0.04 2.40 2.23 3hsuA1 GLN 379 HG3 0.17 -0.02 -0.05 -0.04 2.39 2.45 3hsuA1 GLN 379 HE21 0.08 0.47 -0.05 -0.04 6.97 7.43 3hsuA1 GLN 379 HE22 0.11 -0.11 -0.38 -0.04 7.69 7.27 3hsuA1 LEU 380 H -0.14 0.13 0.26 -0.55 8.37 8.08 3hsuA1 LEU 380 HA -0.24 -0.03 0.42 -0.75 4.35 3.75 3hsuA1 LEU 380 HB2 -0.39 -0.02 0.08 -0.04 1.64 1.27 3hsuA1 LEU 380 HB3 -0.69 0.04 0.04 -0.04 1.64 0.98 3hsuA1 LEU 380 HG -2.32 0.00 -0.30 -0.04 1.64 -1.01 3hsuA1 LEU 380 HD13 -0.53 -0.02 -0.28 -0.04 0.93 0.05 3hsuA1 LEU 380 HD23 -0.76 -0.00 -0.05 -0.04 0.89 0.04 3hsuA1 TRP 381 H -0.12 0.61 0.14 -0.55 7.97 8.05 3hsuA1 TRP 381 HA -0.43 0.27 1.18 -0.75 4.62 4.89 3hsuA1 TRP 381 HB2 -0.67 0.00 -0.03 -0.04 3.23 2.50 3hsuA1 TRP 381 HB3 -2.15 -0.01 -0.07 -0.04 3.23 0.96 3hsuA1 TRP 381 HD1 0.09 0.18 -0.18 -0.04 7.22 7.28 3hsuA1 TRP 381 HE1 0.18 -0.11 -0.05 -0.04 10.20 10.18 3hsuA1 TRP 381 HE3 -0.38 0.28 0.02 -0.04 7.59 7.48 3hsuA1 TRP 381 HZ2 0.02 -0.08 -0.04 -0.04 7.44 7.30 3hsuA1 TRP 381 HZ3 -1.66 -0.02 -0.18 -0.04 7.13 5.23 3hsuA1 TRP 381 HH2 -0.74 0.04 -0.21 -0.04 7.19 6.24 3hsuA1 LEU 382 H -0.43 0.47 0.36 -0.55 8.37 8.23 3hsuA1 LEU 382 HA -0.25 0.30 0.98 -0.75 4.35 4.63 3hsuA1 LEU 382 HB2 -0.72 0.07 -0.03 -0.04 1.64 0.92 3hsuA1 LEU 382 HB3 -0.38 -0.05 0.10 -0.04 1.64 1.27 3hsuA1 LEU 382 HG -0.16 -0.03 -0.29 -0.04 1.64 1.12 3hsuA1 LEU 382 HD13 -0.19 0.02 0.06 -0.04 0.93 0.77 3hsuA1 LEU 382 HD23 -0.91 -0.02 -0.09 -0.04 0.89 -0.17 3hsuA1 TRP 383 H 0.22 0.55 0.42 -0.55 7.97 8.61 3hsuA1 TRP 383 HA -0.23 0.35 1.25 -0.75 4.62 5.24 3hsuA1 TRP 383 HB2 -0.14 -0.05 0.06 -0.04 3.23 3.05 3hsuA1 TRP 383 HB3 -0.88 0.01 -0.07 -0.04 3.23 2.25 3hsuA1 TRP 383 HD1 -0.59 0.01 -0.10 -0.04 7.22 6.50 3hsuA1 TRP 383 HE1 -2.97 -0.01 -0.09 -0.04 10.20 7.08 3hsuA1 TRP 383 HE3 -0.20 0.18 -0.38 -0.04 7.59 7.15 3hsuA1 TRP 383 HZ2 -1.99 -0.01 -0.13 -0.04 7.44 5.27 3hsuA1 TRP 383 HZ3 -0.10 0.03 -0.44 -0.04 7.13 6.58 3hsuA1 TRP 383 HH2 -0.23 0.06 -0.18 -0.04 7.19 6.80 3hsuA1 GLN 384 H -0.04 0.52 0.42 -0.55 8.47 8.82 3hsuA1 GLN 384 HA 0.04 0.26 1.10 -0.75 4.36 5.00 3hsuA1 GLN 384 HB2 -0.59 -0.02 0.05 -0.04 2.15 1.56 3hsuA1 GLN 384 HB3 -0.02 -0.08 0.20 -0.04 2.02 2.08 3hsuA1 GLN 384 HG2 -0.21 -0.02 -0.29 -0.04 2.40 1.84 3hsuA1 GLN 384 HG3 -0.23 0.11 0.10 -0.04 2.39 2.33 3hsuA1 GLN 384 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.90 3hsuA1 GLN 384 HE22 -0.08 -0.02 -0.03 -0.04 7.69 7.51 3hsuA1 PHE 385 H 0.15 0.78 0.35 -0.55 8.34 9.07 3hsuA1 PHE 385 HA -0.16 0.18 0.99 -0.75 4.62 4.89 3hsuA1 PHE 385 HB2 -0.20 -0.10 0.06 -0.04 3.15 2.87 3hsuA1 PHE 385 HB3 -0.28 0.01 -0.00 -0.04 3.06 2.75 3hsuA1 PHE 385 HD2 -0.30 0.03 -0.31 -0.04 7.28 6.66 3hsuA1 PHE 385 HE2 -0.29 0.03 -0.26 -0.04 7.38 6.82 3hsuA1 PHE 385 HZ -0.75 0.04 -0.17 -0.04 7.32 6.40 3hsuA1 TYR 386 H -0.26 0.59 0.36 -0.55 8.29 8.43 3hsuA1 TYR 386 HA -0.45 0.16 1.12 -0.75 4.56 4.64 3hsuA1 TYR 386 HB2 -2.19 -0.02 -0.15 -0.04 3.06 0.66 3hsuA1 TYR 386 HB3 -2.22 -0.06 0.12 -0.04 2.98 0.77 3hsuA1 TYR 386 HD2 -0.51 -0.00 -0.17 -0.04 7.15 6.42 3hsuA1 TYR 386 HE2 -0.62 -0.01 -0.10 -0.04 6.85 6.07 3hsuA1 ASP 387 H -0.31 0.63 0.32 -0.55 8.40 8.49 3hsuA1 ASP 387 HA 0.21 0.19 1.04 -0.75 4.63 5.31 3hsuA1 ASP 387 HB2 0.15 -0.07 0.04 -0.04 2.71 2.79 3hsuA1 ASP 387 HB3 0.13 0.02 0.32 -0.04 2.70 3.12 3hsuA1 SER 388 H 0.09 0.75 0.42 -0.55 8.46 9.17 3hsuA1 SER 388 HA 0.03 0.18 1.16 -0.75 4.49 5.11 3hsuA1 SER 388 HB2 -0.17 -0.00 0.04 -0.04 3.95 3.78 3hsuA1 SER 388 HB3 -0.08 0.03 -0.06 -0.04 3.93 3.78 3hsuA1 ILE 389 H 0.08 0.63 0.37 -0.55 8.25 8.78 3hsuA1 ILE 389 HA -0.05 0.19 0.98 -0.75 4.18 4.55 3hsuA1 ILE 389 HB 0.20 -0.02 0.25 -0.04 1.89 2.27 3hsuA1 ILE 389 HG12 0.15 -0.08 -0.14 -0.04 1.49 1.38 3hsuA1 ILE 389 HG13 0.23 0.05 -0.02 -0.04 1.21 1.42 3hsuA1 ILE 389 HG23 -0.04 -0.04 -0.05 -0.04 0.93 0.76 3hsuA1 ILE 389 HD13 0.17 0.04 -0.07 -0.04 0.88 0.97 3hsuA1 TYR 390 H -0.13 0.59 0.23 -0.55 8.29 8.43 3hsuA1 TYR 390 HA 0.17 0.08 0.64 -0.75 4.56 4.69 3hsuA1 TYR 390 HB2 0.05 0.00 0.09 -0.04 3.06 3.16 3hsuA1 TYR 390 HB3 0.05 -0.01 0.04 -0.04 2.98 3.02 3hsuA1 TYR 390 HD2 0.11 -0.03 -0.19 -0.04 7.15 7.00 3hsuA1 TYR 390 HE2 0.14 0.03 -0.20 -0.04 6.85 6.77 3hsuA1 ASP 391 H 0.09 0.35 0.10 -0.55 8.40 8.38 3hsuA1 ASP 391 HA -0.13 0.17 0.83 -0.75 4.63 4.74 3hsuA1 ASP 391 HB2 -0.05 -0.04 0.21 -0.04 2.71 2.79 3hsuA1 ASP 391 HB3 0.01 -0.01 0.10 -0.04 2.70 2.77 3hsuA1 TYR 392 H -0.09 0.32 -0.57 -0.55 8.29 7.40 3hsuA1 TYR 392 HA -0.26 0.30 0.19 -0.75 4.56 4.04 3hsuA1 TYR 392 HB2 -0.61 -0.01 -0.03 -0.04 3.06 2.36 3hsuA1 TYR 392 HB3 -0.31 0.09 0.06 -0.04 2.98 2.77 3hsuA1 TYR 392 HD2 0.01 0.19 -0.17 -0.04 7.15 7.14 3hsuA1 TYR 392 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 3hsuA1 GLU 393 H -0.57 0.08 -0.36 -0.55 8.60 7.21 3hsuA1 GLU 393 HA 0.00 0.11 0.38 -0.75 4.29 4.03 3hsuA1 GLU 393 HB2 -0.21 -0.03 -0.01 -0.04 2.09 1.80 3hsuA1 GLU 393 HB3 -0.09 0.02 0.03 -0.04 1.99 1.92 3hsuA1 GLU 393 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 3hsuA1 GLU 393 HG3 -0.72 -0.02 0.00 -0.04 2.34 1.57 3hsuA1 ASN 394 H -0.11 0.34 -0.32 -0.55 8.53 7.89 3hsuA1 ASN 394 HA -0.04 0.19 0.93 -0.75 4.76 5.08 3hsuA1 ASN 394 HB2 -0.05 0.06 0.10 -0.04 2.88 2.95 3hsuA1 ASN 394 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.72 3hsuA1 ASN 394 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.88 3hsuA1 ASN 394 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 3hsuA1 ASN 395 H -0.07 0.59 0.15 -0.55 8.53 8.66 3hsuA1 ASN 395 HA -0.05 0.06 0.69 -0.75 4.76 4.72 3hsuA1 ASN 395 HB2 -0.03 0.08 -0.15 -0.04 2.88 2.75 3hsuA1 ASN 395 HB3 -0.03 -0.01 -0.00 -0.04 2.79 2.71 3hsuA1 ASN 395 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 3hsuA1 ASN 395 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 3hsuA1 THR 396 H -0.06 0.12 0.14 -0.55 8.28 7.92 3hsuA1 THR 396 HA -0.20 0.16 0.90 -0.75 4.39 4.50 3hsuA1 THR 396 HB -0.21 -0.09 -0.02 -0.04 4.32 3.95 3hsuA1 THR 396 HG23 -0.42 -0.01 -0.11 -0.04 1.22 0.65 3hsuA1 SER 397 H -0.03 -0.07 0.03 -0.55 8.46 7.85 3hsuA1 SER 397 HA -0.04 0.08 0.22 -0.75 4.49 4.00 3hsuA1 SER 397 HB2 -0.03 0.00 -0.00 -0.04 3.95 3.88 3hsuA1 SER 397 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 3hsuA1 PRO 398 HA -0.12 0.01 0.32 -0.51 4.44 4.14 3hsuA1 PRO 398 HB2 -0.30 -0.15 -0.31 -0.04 2.28 1.48 3hsuA1 PRO 398 HB3 -0.17 0.01 0.02 -0.04 2.02 1.84 3hsuA1 PRO 398 HG2 -0.80 0.17 0.06 -0.04 2.03 1.42 3hsuA1 PRO 398 HG3 -0.29 -0.05 0.04 -0.04 2.03 1.69 3hsuA1 PRO 398 HD2 -0.07 0.16 0.37 -0.04 3.68 4.10 3hsuA1 PRO 398 HD3 -0.10 0.04 0.16 -0.04 3.65 3.70 3hsuA1 TYR 399 H -0.05 0.37 0.07 -0.55 8.29 8.14 3hsuA1 TYR 399 HA -0.10 0.03 0.43 -0.75 4.56 4.16 3hsuA1 TYR 399 HB2 0.16 0.17 0.06 -0.04 3.06 3.41 3hsuA1 TYR 399 HB3 0.06 -0.02 0.05 -0.04 2.98 3.03 3hsuA1 TYR 399 HD2 -0.29 0.11 -0.06 -0.04 7.15 6.87 3hsuA1 TYR 399 HE2 -1.03 -0.05 -0.13 -0.04 6.85 5.59 3hsuA1 PRO 400 HA 0.27 0.04 0.34 -0.51 4.44 4.58 3hsuA1 PRO 400 HB2 0.12 0.05 0.06 -0.04 2.28 2.48 3hsuA1 PRO 400 HB3 0.14 0.08 0.11 -0.04 2.02 2.31 3hsuA1 PRO 400 HG2 0.07 0.01 0.03 -0.04 2.03 2.10 3hsuA1 PRO 400 HG3 0.07 0.06 0.07 -0.04 2.03 2.20 3hsuA1 PRO 400 HD2 0.06 0.08 0.39 -0.04 3.68 4.16 3hsuA1 PRO 400 HD3 0.12 0.10 0.06 -0.04 3.65 3.89 3hsuA1 GLU 401 H 0.03 0.19 -0.03 -0.55 8.60 8.24 3hsuA1 GLU 401 HA 0.06 0.05 0.42 -0.75 4.29 4.07 3hsuA1 GLU 401 HB2 -0.03 0.11 0.16 -0.04 2.09 2.29 3hsuA1 GLU 401 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 3hsuA1 GLU 401 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 3hsuA1 GLU 401 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36 3hsuA1 SER 402 H -0.17 0.66 -0.02 -0.55 8.46 8.38 3hsuA1 SER 402 HA 0.03 0.15 0.65 -0.75 4.49 4.57 3hsuA1 SER 402 HB2 -0.08 -0.23 0.16 -0.04 3.95 3.75 3hsuA1 SER 402 HB3 -0.03 0.12 -0.14 -0.04 3.93 3.84 3hsuA1 GLY 403 H -0.22 0.08 0.10 -0.55 8.43 7.85 3hsuA1 GLY 403 HA2 -0.32 0.07 0.34 -0.51 4.01 3.58 3hsuA1 GLY 403 HA3 -1.13 0.30 0.81 -0.51 4.01 3.47 3hsuA1 PHE 404 H -0.49 0.20 -0.12 -0.55 8.34 7.37 3hsuA1 PHE 404 HA -0.22 0.10 0.35 -0.75 4.62 4.09 3hsuA1 PHE 404 HB2 -0.17 0.02 0.04 -0.04 3.15 2.99 3hsuA1 PHE 404 HB3 -0.36 0.01 0.02 -0.04 3.06 2.69 3hsuA1 PHE 404 HD2 -1.12 -0.06 -0.00 -0.04 7.28 6.06 3hsuA1 PHE 404 HE2 -0.17 0.15 -0.10 -0.04 7.38 7.23 3hsuA1 PHE 404 HZ 0.01 0.10 -0.03 -0.04 7.32 7.36 3hsuA1 GLU 405 H 0.07 0.04 -0.19 -0.55 8.60 7.96 3hsuA1 GLU 405 HA 0.07 0.05 0.30 -0.75 4.29 3.96 3hsuA1 GLU 405 HB2 0.04 0.07 0.05 -0.04 2.09 2.22 3hsuA1 GLU 405 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 3hsuA1 GLU 405 HG2 0.06 0.11 -0.25 -0.04 2.34 2.22 3hsuA1 GLU 405 HG3 0.01 0.07 -0.05 -0.04 2.34 2.33 3hsuA1 PHE 406 H 0.20 0.33 -0.48 -0.55 8.34 7.84 3hsuA1 PHE 406 HA 0.05 0.13 0.42 -0.75 4.62 4.47 3hsuA1 PHE 406 HB2 -0.02 0.01 0.10 -0.04 3.15 3.20 3hsuA1 PHE 406 HB3 0.05 0.07 0.17 -0.04 3.06 3.30 3hsuA1 PHE 406 HD2 0.02 -0.00 0.02 -0.04 7.28 7.28 3hsuA1 PHE 406 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.00 3hsuA1 PHE 406 HZ -1.76 0.00 -0.06 -0.04 7.32 5.46 3hsuA1 MET 407 H 0.08 0.22 0.00 -0.55 8.47 8.23 3hsuA1 MET 407 HA -0.42 0.10 0.47 -0.75 4.52 3.91 3hsuA1 MET 407 HB2 0.13 0.06 0.02 -0.04 2.15 2.32 3hsuA1 MET 407 HB3 -0.24 -0.03 -0.09 -0.04 2.03 1.63 3hsuA1 MET 407 HG2 -0.23 0.02 -0.06 -0.04 2.63 2.32 3hsuA1 MET 407 HG3 -0.16 0.02 -0.18 -0.04 2.56 2.20 3hsuA1 MET 407 HE3 -0.24 -0.01 0.02 -0.04 2.10 1.82 3hsuA1 GLN 408 H 0.07 0.57 -0.17 -0.55 8.47 8.39 3hsuA1 GLN 408 HA -0.12 0.04 0.41 -0.75 4.36 3.93 3hsuA1 GLN 408 HB2 0.02 0.01 -0.02 -0.04 2.15 2.12 3hsuA1 GLN 408 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.92 3hsuA1 GLN 408 HG2 0.10 -0.03 -0.03 -0.04 2.40 2.40 3hsuA1 GLN 408 HG3 0.20 0.19 -0.04 -0.04 2.39 2.70 3hsuA1 GLN 408 HE21 -0.06 0.04 -0.06 -0.04 6.97 6.85 3hsuA1 GLN 408 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 3hsuA1 GLY 409 H -0.05 0.48 -0.37 -0.55 8.43 7.94 3hsuA1 GLY 409 HA2 -0.15 0.00 0.44 -0.51 4.01 3.80 3hsuA1 GLY 409 HA3 -0.06 0.16 0.31 -0.51 4.01 3.90 3hsuA1 PHE 410 H -0.41 0.33 -0.21 -0.55 8.34 7.50 3hsuA1 PHE 410 HA -1.32 0.05 0.36 -0.75 4.62 2.96 3hsuA1 PHE 410 HB2 -0.64 0.09 0.14 -0.04 3.15 2.69 3hsuA1 PHE 410 HB3 -0.58 0.00 -0.05 -0.04 3.06 2.39 3hsuA1 PHE 410 HD2 -0.65 -0.03 -0.04 -0.04 7.28 6.52 3hsuA1 PHE 410 HE2 -1.42 0.04 -0.09 -0.04 7.38 5.87 3hsuA1 PHE 410 HZ -0.23 -0.01 -0.12 -0.04 7.32 6.92 3hsuA1 VAL 411 H -0.51 0.49 -0.26 -0.55 8.24 7.41 3hsuA1 VAL 411 HA -0.63 0.02 0.37 -0.75 4.13 3.15 3hsuA1 VAL 411 HB -0.37 0.12 0.13 -0.04 2.12 1.95 3hsuA1 VAL 411 HG13 -0.28 -0.02 -0.09 -0.04 0.97 0.55 3hsuA1 VAL 411 HG23 -1.05 0.04 -0.02 -0.04 0.95 -0.11 3hsuA1 ALA 412 H -0.27 0.48 -0.24 -0.55 8.40 7.82 3hsuA1 ALA 412 HA -0.15 -0.06 0.36 -0.75 4.34 3.74 3hsuA1 ALA 412 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 3hsuA1 THR 413 H -0.24 0.43 -0.41 -0.55 8.28 7.52 3hsuA1 THR 413 HA -0.05 -0.01 0.24 -0.75 4.39 3.82 3hsuA1 THR 413 HB 0.07 -0.16 -0.34 -0.04 4.32 3.85 3hsuA1 THR 413 HG23 -0.26 0.06 -0.00 -0.04 1.22 0.98 3hsuA1 ILE 414 H -0.14 0.31 -0.41 -0.55 8.25 7.46 3hsuA1 ILE 414 HA -0.04 0.07 0.76 -0.75 4.18 4.21 3hsuA1 ILE 414 HB -0.44 0.09 0.07 -0.04 1.89 1.58 3hsuA1 ILE 414 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.29 3hsuA1 ILE 414 HG13 -0.72 -0.01 -0.10 -0.04 1.21 0.34 3hsuA1 ILE 414 HG23 -0.29 -0.02 -0.21 -0.04 0.93 0.37 3hsuA1 ILE 414 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.62 3hsuA1 GLU 415 H -0.18 0.61 0.15 -0.55 8.60 8.64 3hsuA1 GLU 415 HA -0.08 0.05 0.36 -0.75 4.29 3.86 3hsuA1 GLU 415 HB2 -0.15 0.05 0.07 -0.04 2.09 2.01 3hsuA1 GLU 415 HB3 -0.11 -0.04 -0.00 -0.04 1.99 1.79 3hsuA1 GLU 415 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.19 3hsuA1 GLU 415 HG3 -0.06 0.01 0.07 -0.04 2.34 2.32 3hsuA1 ASP 416 H -0.07 0.55 -0.15 -0.55 8.40 8.19 3hsuA1 ASP 416 HA -0.03 0.03 0.36 -0.75 4.63 4.23 3hsuA1 ASP 416 HB2 -0.03 0.14 -0.02 -0.04 2.71 2.76 3hsuA1 ASP 416 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 3hsuA1 THR 417 H -0.02 0.39 -0.51 -0.55 8.28 7.60 3hsuA1 THR 417 HA 0.01 0.09 0.62 -0.75 4.39 4.36 3hsuA1 THR 417 HB 0.04 -0.15 0.14 -0.04 4.32 4.31 3hsuA1 THR 417 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3hsuA1 LEU 418 H -0.00 0.49 -0.26 -0.55 8.37 8.05 3hsuA1 LEU 418 HA 0.03 0.11 0.77 -0.75 4.35 4.50 3hsuA1 LEU 418 HB2 0.01 0.07 0.00 -0.04 1.64 1.68 3hsuA1 LEU 418 HB3 0.03 -0.00 -0.00 -0.04 1.64 1.63 3hsuA1 LEU 418 HG 0.00 0.12 -0.02 -0.04 1.64 1.70 3hsuA1 LEU 418 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3hsuA1 LEU 418 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 3hsuA1 PRO 419 HA 0.02 0.07 0.49 -0.51 4.44 4.51 3hsuA1 PRO 419 HB2 0.02 -0.10 0.06 -0.04 2.28 2.22 3hsuA1 PRO 419 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 3hsuA1 PRO 419 HG2 0.03 0.04 0.10 -0.04 2.03 2.15 3hsuA1 PRO 419 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 3hsuA1 PRO 419 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 3hsuA1 PRO 419 HD3 0.04 0.21 0.26 -0.04 3.65 4.12 3hsuA1 GLU 420 H 0.01 0.13 0.18 -0.55 8.60 8.37 3hsuA1 GLU 420 HA 0.00 0.15 0.36 -0.75 4.29 4.05 3hsuA1 GLU 420 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 3hsuA1 GLU 420 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 3hsuA1 GLU 420 HG2 0.00 0.02 0.10 -0.04 2.34 2.43 3hsuA1 GLU 420 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 3hsuA1 ASP 421 H 0.02 0.03 -0.17 -0.55 8.40 7.73 3hsuA1 ASP 421 HA 0.02 0.13 0.44 -0.75 4.63 4.47 3hsuA1 ASP 421 HB2 0.02 0.03 0.09 -0.04 2.71 2.82 3hsuA1 ASP 421 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 3hsuA1 ARG 422 H 0.03 0.32 -0.45 -0.55 8.46 7.80 3hsuA1 ARG 422 HA 0.04 0.14 0.71 -0.75 4.34 4.48 3hsuA1 ARG 422 HB2 0.04 0.10 0.07 -0.04 1.90 2.07 3hsuA1 ARG 422 HB3 0.05 -0.05 0.16 -0.04 1.80 1.93 3hsuA1 ARG 422 HG2 0.03 -0.11 -0.05 -0.04 1.67 1.49 3hsuA1 ARG 422 HG3 0.04 -0.01 0.04 -0.04 1.67 1.69 3hsuA1 ARG 422 HD2 0.03 0.12 -0.28 -0.04 3.22 3.05 3hsuA1 ARG 422 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.09 3hsuA1 LYS 423 H 0.02 0.33 -0.28 -0.55 8.42 7.94 3hsuA1 LYS 423 HA 0.02 0.07 0.72 -0.75 4.32 4.37 3hsuA1 LYS 423 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 3hsuA1 LYS 423 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.68 3hsuA1 LYS 423 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 3hsuA1 LYS 423 HG3 0.00 0.15 -0.11 -0.04 1.46 1.46 3hsuA1 LYS 423 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.57 3hsuA1 LYS 423 HD3 -0.03 -0.09 -0.04 -0.04 1.68 1.48 3hsuA1 LYS 423 HE2 -0.02 0.31 -0.03 -0.04 2.99 3.22 3hsuA1 LYS 423 HE3 -0.00 -0.03 -0.25 -0.04 2.99 2.67 3hsuA1 GLY 424 H 0.02 0.29 0.37 -0.55 8.43 8.57 3hsuA1 GLY 424 HA2 0.04 0.18 0.83 -0.51 4.01 4.55 3hsuA1 GLY 424 HA3 0.14 0.06 0.34 -0.51 4.01 4.04 3hsuA1 LYS 425 H 0.05 0.78 0.14 -0.55 8.42 8.83 3hsuA1 LYS 425 HA 0.05 0.03 0.50 -0.75 4.32 4.14 3hsuA1 LYS 425 HB2 -0.23 -0.03 -0.22 -0.04 1.87 1.35 3hsuA1 LYS 425 HB3 0.20 -0.04 -0.11 -0.04 1.79 1.80 3hsuA1 LYS 425 HG2 -0.00 0.28 0.00 -0.04 1.46 1.70 3hsuA1 LYS 425 HG3 -0.10 -0.02 -0.33 -0.04 1.46 0.97 3hsuA1 LYS 425 HD2 -0.21 -0.05 -0.05 -0.04 1.69 1.34 3hsuA1 LYS 425 HD3 0.03 -0.09 0.03 -0.04 1.68 1.62 3hsuA1 LYS 425 HE2 -0.10 0.00 -0.04 -0.04 2.99 2.81 3hsuA1 LYS 425 HE3 -0.05 -0.09 0.02 -0.04 2.99 2.83 3hsuA1 TYR 426 H 0.26 0.17 0.01 -0.55 8.29 8.18 3hsuA1 TYR 426 HA -0.03 0.25 0.82 -0.75 4.56 4.84 3hsuA1 TYR 426 HB2 -0.12 0.10 -0.02 -0.04 3.06 2.97 3hsuA1 TYR 426 HB3 0.04 0.01 0.16 -0.04 2.98 3.14 3hsuA1 TYR 426 HD2 -0.31 0.11 0.02 -0.04 7.15 6.92 3hsuA1 TYR 426 HE2 -0.35 0.12 -0.03 -0.04 6.85 6.56 3hsuA1 PHE 427 H -0.11 0.38 0.14 -0.55 8.34 8.19 3hsuA1 PHE 427 HA -1.25 0.05 0.17 -0.75 4.62 2.83 3hsuA1 PHE 427 HB2 -0.92 0.14 0.08 -0.04 3.15 2.42 3hsuA1 PHE 427 HB3 -0.35 0.06 0.09 -0.04 3.06 2.81 3hsuA1 PHE 427 HD2 -0.74 0.04 -0.09 -0.04 7.28 6.45 3hsuA1 PHE 427 HE2 -0.28 -0.01 -0.08 -0.04 7.38 6.96 3hsuA1 PHE 427 HZ -0.30 -0.04 -0.05 -0.04 7.32 6.89 3hsuA1 ASN 428 H -1.18 0.15 -0.31 -0.55 8.53 6.64 3hsuA1 ASN 428 HA -0.61 0.02 0.40 -0.75 4.76 3.82 3hsuA1 ASN 428 HB2 -1.73 0.02 -0.02 -0.04 2.88 1.11 3hsuA1 ASN 428 HB3 -0.53 -0.02 0.01 -0.04 2.79 2.21 3hsuA1 ASN 428 HD21 -0.14 0.33 0.03 -0.04 7.03 7.21 3hsuA1 ASN 428 HD22 -0.17 -0.18 -0.02 -0.04 7.74 7.33 3hsuA1 TYR 429 H -0.35 0.56 -0.52 -0.55 8.29 7.43 3hsuA1 TYR 429 HA -0.19 0.09 0.76 -0.75 4.56 4.46 3hsuA1 TYR 429 HB2 0.23 0.01 0.18 -0.04 3.06 3.44 3hsuA1 TYR 429 HB3 0.30 0.06 0.11 -0.04 2.98 3.41 3hsuA1 TYR 429 HD2 0.13 0.12 -0.02 -0.04 7.15 7.34 3hsuA1 TYR 429 HE2 0.16 -0.00 -0.09 -0.04 6.85 6.88 3hsuA1 ALA 430 H -0.08 0.02 -0.22 -0.55 8.40 7.57 3hsuA1 ALA 430 HA 0.22 0.11 0.33 -0.75 4.34 4.25 3hsuA1 ALA 430 HB3 0.11 0.02 -0.05 -0.04 1.41 1.45 3hsuA1 ASP 431 H 0.37 0.19 0.08 -0.55 8.40 8.49 3hsuA1 ASP 431 HA 0.13 0.32 0.82 -0.75 4.63 5.14 3hsuA1 ASP 431 HB2 0.09 0.00 0.15 -0.04 2.71 2.92 3hsuA1 ASP 431 HB3 0.11 0.00 0.21 -0.04 2.70 2.98 3hsuA1 THR 432 H 0.26 0.26 0.11 -0.55 8.28 8.36 3hsuA1 THR 432 HA 0.22 0.11 0.37 -0.75 4.39 4.33 3hsuA1 THR 432 HB 0.09 0.10 0.11 -0.04 4.32 4.57 3hsuA1 THR 432 HG23 0.07 0.00 0.01 -0.04 1.22 1.26 3hsuA1 THR 433 H 0.15 0.01 -0.28 -0.55 8.28 7.61 3hsuA1 THR 433 HA -0.16 0.17 0.45 -0.75 4.39 4.10 3hsuA1 THR 433 HB -0.22 0.02 0.09 -0.04 4.32 4.17 3hsuA1 THR 433 HG23 -0.54 -0.01 0.00 -0.04 1.22 0.62 3hsuA1 LEU 434 H 0.07 0.23 -0.45 -0.55 8.37 7.68 3hsuA1 LEU 434 HA -0.01 0.01 0.50 -0.75 4.35 4.10 3hsuA1 LEU 434 HB2 0.07 0.10 0.05 -0.04 1.64 1.83 3hsuA1 LEU 434 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 3hsuA1 LEU 434 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 3hsuA1 LEU 434 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 3hsuA1 LEU 434 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 3hsuA1 THR 435 H -0.00 0.01 0.21 -0.55 8.28 7.95 3hsuA1 THR 435 HA 0.03 0.26 0.62 -0.75 4.39 4.54 3hsuA1 THR 435 HB 0.02 0.02 0.19 -0.04 4.32 4.51 3hsuA1 THR 435 HG23 -0.00 0.05 0.09 -0.04 1.22 1.31 3hsuA1 LYS 436 H 0.05 0.22 0.21 -0.55 8.42 8.35 3hsuA1 LYS 436 HA 0.11 0.11 0.47 -0.75 4.32 4.25 3hsuA1 LYS 436 HB2 0.07 0.29 0.16 -0.04 1.87 2.35 3hsuA1 LYS 436 HB3 0.05 -0.10 0.12 -0.04 1.79 1.82 3hsuA1 LYS 436 HG2 0.07 -0.08 -0.26 -0.04 1.46 1.15 3hsuA1 LYS 436 HG3 0.09 0.04 -0.17 -0.04 1.46 1.37 3hsuA1 LYS 436 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.57 3hsuA1 LYS 436 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 3hsuA1 LYS 436 HE2 0.07 0.05 -0.22 -0.04 2.99 2.84 3hsuA1 LYS 436 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 3hsuA1 GLU 437 H 0.04 0.05 -0.14 -0.55 8.60 8.00 3hsuA1 GLU 437 HA 0.05 0.15 0.45 -0.75 4.29 4.19 3hsuA1 GLU 437 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 3hsuA1 GLU 437 HB3 0.03 0.06 0.06 -0.04 1.99 2.10 3hsuA1 GLU 437 HG2 0.01 -0.21 0.04 -0.04 2.34 2.14 3hsuA1 GLU 437 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 3hsuA1 GLU 438 H 0.01 0.02 -0.21 -0.55 8.60 7.87 3hsuA1 GLU 438 HA -0.02 0.10 0.41 -0.75 4.29 4.03 3hsuA1 GLU 438 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.14 3hsuA1 GLU 438 HB3 -0.05 0.04 0.02 -0.04 1.99 1.97 3hsuA1 GLU 438 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 3hsuA1 GLU 438 HG3 -0.01 -0.08 0.08 -0.04 2.34 2.29 3hsuA1 ALA 439 H 0.00 0.65 -0.12 -0.55 8.40 8.38 3hsuA1 ALA 439 HA -0.39 -0.06 0.35 -0.75 4.34 3.48 3hsuA1 ALA 439 HB3 0.14 0.04 0.04 -0.04 1.41 1.58 3hsuA1 GLN 440 H 0.14 0.48 -0.23 -0.55 8.47 8.32 3hsuA1 GLN 440 HA 0.72 0.03 0.34 -0.75 4.36 4.69 3hsuA1 GLN 440 HB2 0.17 0.07 0.09 -0.04 2.15 2.43 3hsuA1 GLN 440 HB3 0.29 -0.07 -0.01 -0.04 2.02 2.18 3hsuA1 GLN 440 HG2 0.34 -0.06 -0.15 -0.04 2.40 2.50 3hsuA1 GLN 440 HG3 0.22 0.34 0.04 -0.04 2.39 2.95 3hsuA1 GLN 440 HE21 0.05 -0.07 -0.07 -0.04 6.97 6.84 3hsuA1 GLN 440 HE22 0.09 0.15 -0.23 -0.04 7.69 7.65 3hsuA1 LYS 441 H 0.06 0.33 -0.27 -0.55 8.42 7.99 3hsuA1 LYS 441 HA 0.10 0.04 0.49 -0.75 4.32 4.19 3hsuA1 LYS 441 HB2 -0.00 0.10 0.17 -0.04 1.87 2.09 3hsuA1 LYS 441 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 3hsuA1 LYS 441 HG2 0.06 -0.04 0.03 -0.04 1.46 1.46 3hsuA1 LYS 441 HG3 0.05 0.21 0.11 -0.04 1.46 1.78 3hsuA1 LYS 441 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 3hsuA1 LYS 441 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 3hsuA1 LYS 441 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3hsuA1 LYS 441 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 3hsuA1 LEU 442 H -0.13 0.45 -0.04 -0.55 8.37 8.10 3hsuA1 LEU 442 HA -0.06 0.24 0.54 -0.75 4.35 4.32 3hsuA1 LEU 442 HB2 -0.43 0.02 0.09 -0.04 1.64 1.28 3hsuA1 LEU 442 HB3 -0.22 -0.12 -0.11 -0.04 1.64 1.14 3hsuA1 LEU 442 HG -0.11 0.08 0.01 -0.04 1.64 1.58 3hsuA1 LEU 442 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.59 3hsuA1 LEU 442 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.64 3hsuA1 TYR 443 H -0.39 0.71 0.01 -0.55 8.29 8.07 3hsuA1 TYR 443 HA -0.26 0.22 0.56 -0.75 4.56 4.33 3hsuA1 TYR 443 HB2 -1.85 0.13 0.06 -0.04 3.06 1.36 3hsuA1 TYR 443 HB3 -1.79 -0.08 0.02 -0.04 2.98 1.09 3hsuA1 TYR 443 HD2 -0.32 0.11 -0.38 -0.04 7.15 6.52 3hsuA1 TYR 443 HE2 0.06 0.02 -0.25 -0.04 6.85 6.63 3hsuA1 TRP 444 H 0.02 0.39 -0.14 -0.55 7.97 7.69 3hsuA1 TRP 444 HA -0.10 0.19 1.02 -0.75 4.62 4.98 3hsuA1 TRP 444 HB2 0.04 0.12 0.06 -0.04 3.23 3.41 3hsuA1 TRP 444 HB3 0.00 -0.09 0.01 -0.04 3.23 3.11 3hsuA1 TRP 444 HD1 -0.09 0.08 -0.03 -0.04 7.22 7.14 3hsuA1 TRP 444 HE1 -0.09 0.29 0.04 -0.04 10.20 10.39 3hsuA1 TRP 444 HE3 0.08 0.10 0.10 -0.04 7.59 7.82 3hsuA1 TRP 444 HZ2 -0.81 -0.13 -0.15 -0.04 7.44 6.31 3hsuA1 TRP 444 HZ3 0.05 0.13 -0.11 -0.04 7.13 7.17 3hsuA1 TRP 444 HH2 -0.50 -0.10 -0.08 -0.04 7.19 6.47 3hsuA1 ARG 445 H 0.04 0.33 -0.07 -0.55 8.46 8.21 3hsuA1 ARG 445 HA 0.05 0.16 0.52 -0.75 4.34 4.32 3hsuA1 ARG 445 HB2 -0.08 -0.03 0.02 -0.04 1.90 1.76 3hsuA1 ARG 445 HB3 0.01 -0.00 0.24 -0.04 1.80 2.00 3hsuA1 ARG 445 HG2 0.02 0.15 0.16 -0.04 1.67 1.97 3hsuA1 ARG 445 HG3 0.00 0.03 0.07 -0.04 1.67 1.74 3hsuA1 ARG 445 HD2 0.14 -0.03 -0.18 -0.04 3.22 3.11 3hsuA1 ARG 445 HD3 -0.09 -0.04 -0.07 -0.04 3.22 2.98 3hsuA1 GLY 446 H 0.01 0.20 0.24 -0.55 8.43 8.33 3hsuA1 GLY 446 HA2 0.07 0.00 0.47 -0.51 4.01 4.04 3hsuA1 GLY 446 HA3 0.05 0.02 0.42 -0.51 4.01 3.99 3hsuA1 ASN 447 H 0.12 0.71 -0.04 -0.55 8.53 8.77 3hsuA1 ASN 447 HA 0.24 0.10 0.91 -0.75 4.76 5.25 3hsuA1 ASN 447 HB2 0.15 0.18 0.11 -0.04 2.88 3.28 3hsuA1 ASN 447 HB3 0.39 -0.12 0.14 -0.04 2.79 3.16 3hsuA1 ASN 447 HD21 0.10 0.50 0.02 -0.04 7.03 7.61 3hsuA1 ASN 447 HD22 -0.03 0.23 -0.38 -0.04 7.74 7.51 3hsuA1 LEU 448 H 0.18 0.50 -0.25 -0.55 8.37 8.25 3hsuA1 LEU 448 HA 0.17 0.05 0.34 -0.75 4.35 4.15 3hsuA1 LEU 448 HB2 0.24 0.12 -0.05 -0.04 1.64 1.91 3hsuA1 LEU 448 HB3 0.14 0.01 0.05 -0.04 1.64 1.81 3hsuA1 LEU 448 HG 0.12 -0.04 -0.27 -0.04 1.64 1.40 3hsuA1 LEU 448 HD13 0.21 0.01 0.01 -0.04 0.93 1.12 3hsuA1 LEU 448 HD23 0.14 0.01 -0.23 -0.04 0.89 0.77 3hsuA1 GLU 449 H 0.13 0.20 -0.16 -0.55 8.60 8.23 3hsuA1 GLU 449 HA 0.13 0.08 0.36 -0.75 4.29 4.10 3hsuA1 GLU 449 HB2 0.15 0.03 0.06 -0.04 2.09 2.29 3hsuA1 GLU 449 HB3 0.27 -0.00 -0.04 -0.04 1.99 2.18 3hsuA1 GLU 449 HG2 0.09 0.01 0.01 -0.04 2.34 2.41 3hsuA1 GLU 449 HG3 0.10 0.03 0.03 -0.04 2.34 2.46 3hsuA1 LYS 450 H 0.11 0.19 -0.24 -0.55 8.42 7.93 3hsuA1 LYS 450 HA -0.06 0.01 0.43 -0.75 4.32 3.93 3hsuA1 LYS 450 HB2 -0.14 -0.02 0.09 -0.04 1.87 1.76 3hsuA1 LYS 450 HB3 0.12 0.18 0.10 -0.04 1.79 2.14 3hsuA1 LYS 450 HG2 -0.37 0.01 -0.21 -0.04 1.46 0.85 3hsuA1 LYS 450 HG3 -0.35 -0.08 0.03 -0.04 1.46 1.01 3hsuA1 LYS 450 HD2 -0.63 -0.03 -0.01 -0.04 1.69 0.98 3hsuA1 LYS 450 HD3 -1.64 0.11 -0.04 -0.04 1.68 0.07 3hsuA1 LYS 450 HE2 -1.30 0.05 -0.04 -0.04 2.99 1.67 3hsuA1 LYS 450 HE3 -2.08 0.02 -0.07 -0.04 2.99 0.82 3hsuA1 LEU 451 H 0.21 0.58 -0.13 -0.55 8.37 8.48 3hsuA1 LEU 451 HA 0.25 -0.03 0.42 -0.75 4.35 4.24 3hsuA1 LEU 451 HB2 0.03 0.12 0.15 -0.04 1.64 1.90 3hsuA1 LEU 451 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.59 3hsuA1 LEU 451 HG 0.23 0.09 0.03 -0.04 1.64 1.94 3hsuA1 LEU 451 HD13 -0.41 0.01 -0.09 -0.04 0.93 0.40 3hsuA1 LEU 451 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 3hsuA1 GLN 452 H 0.10 0.63 -0.10 -0.55 8.47 8.56 3hsuA1 GLN 452 HA 0.03 0.15 0.46 -0.75 4.36 4.25 3hsuA1 GLN 452 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 3hsuA1 GLN 452 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 3hsuA1 GLN 452 HG2 0.02 -0.04 0.07 -0.04 2.40 2.40 3hsuA1 GLN 452 HG3 0.06 0.28 0.07 -0.04 2.39 2.77 3hsuA1 GLN 452 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.89 3hsuA1 GLN 452 HE22 0.05 -0.08 -0.00 -0.04 7.69 7.61 3hsuA1 ALA 453 H 0.11 0.41 -0.25 -0.55 8.40 8.11 3hsuA1 ALA 453 HA 0.08 0.12 0.40 -0.75 4.34 4.19 3hsuA1 ALA 453 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3hsuA1 ILE 454 H 0.14 0.52 -0.14 -0.55 8.25 8.22 3hsuA1 ILE 454 HA 0.17 -0.03 0.41 -0.75 4.18 3.98 3hsuA1 ILE 454 HB 0.32 0.16 0.09 -0.04 1.89 2.42 3hsuA1 ILE 454 HG12 0.09 0.45 0.09 -0.04 1.49 2.08 3hsuA1 ILE 454 HG13 0.17 0.02 -0.05 -0.04 1.21 1.31 3hsuA1 ILE 454 HG23 0.34 -0.02 -0.20 -0.04 0.93 1.00 3hsuA1 ILE 454 HD13 0.05 -0.06 -0.07 -0.04 0.88 0.75 3hsuA1 LYS 455 H 0.23 0.63 -0.24 -0.55 8.42 8.50 3hsuA1 LYS 455 HA 0.04 -0.02 0.32 -0.75 4.32 3.91 3hsuA1 LYS 455 HB2 -0.30 0.03 -0.07 -0.04 1.87 1.49 3hsuA1 LYS 455 HB3 -0.04 0.14 0.02 -0.04 1.79 1.87 3hsuA1 LYS 455 HG2 -0.24 0.14 -0.60 -0.04 1.46 0.71 3hsuA1 LYS 455 HG3 -0.13 -0.06 -0.44 -0.04 1.46 0.78 3hsuA1 LYS 455 HD2 -0.28 -0.15 0.01 -0.04 1.69 1.23 3hsuA1 LYS 455 HD3 -0.89 -0.03 -0.17 -0.04 1.68 0.56 3hsuA1 LYS 455 HE2 -0.20 0.02 0.01 -0.04 2.99 2.78 3hsuA1 LYS 455 HE3 -0.26 0.19 -0.04 -0.04 2.99 2.83 3hsuA1 ALA 456 H 0.04 0.49 -0.36 -0.55 8.40 8.02 3hsuA1 ALA 456 HA -0.02 0.05 0.23 -0.75 4.34 3.85 3hsuA1 ALA 456 HB3 0.01 0.00 -0.14 -0.04 1.41 1.24 3hsuA1 LYS 457 H 0.02 0.31 -0.45 -0.55 8.42 7.75 3hsuA1 LYS 457 HA -0.11 0.04 0.49 -0.75 4.32 3.99 3hsuA1 LYS 457 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.81 3hsuA1 LYS 457 HB3 -0.11 0.13 0.17 -0.04 1.79 1.93 3hsuA1 LYS 457 HG2 -0.94 -0.00 -0.30 -0.04 1.46 0.18 3hsuA1 LYS 457 HG3 -0.30 -0.03 0.02 -0.04 1.46 1.11 3hsuA1 LYS 457 HD2 -0.15 0.00 -0.01 -0.04 1.69 1.49 3hsuA1 LYS 457 HD3 -0.21 -0.02 -0.02 -0.04 1.68 1.38 3hsuA1 LYS 457 HE2 -0.55 -0.02 -0.04 -0.04 2.99 2.33 3hsuA1 LYS 457 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.72 3hsuA1 TYR 458 H 0.15 0.50 -0.05 -0.55 8.29 8.34 3hsuA1 TYR 458 HA 0.02 0.08 0.77 -0.75 4.56 4.68 3hsuA1 TYR 458 HB2 0.14 0.13 0.09 -0.04 3.06 3.37 3hsuA1 TYR 458 HB3 0.10 -0.02 0.11 -0.04 2.98 3.12 3hsuA1 TYR 458 HD2 0.09 0.11 0.01 -0.04 7.15 7.33 3hsuA1 TYR 458 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.74 3hsuA1 ASP 459 H 0.04 0.65 -0.17 -0.55 8.40 8.37 3hsuA1 ASP 459 HA -0.08 0.00 0.64 -0.75 4.63 4.44 3hsuA1 ASP 459 HB2 -0.02 0.09 -0.09 -0.04 2.71 2.64 3hsuA1 ASP 459 HB3 -0.08 0.16 0.17 -0.04 2.70 2.91 3hsuA1 PRO 460 HA -0.04 0.07 0.48 -0.51 4.44 4.44 3hsuA1 PRO 460 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.19 3hsuA1 PRO 460 HB3 -0.04 0.25 0.18 -0.04 2.02 2.38 3hsuA1 PRO 460 HG2 -0.06 -0.08 0.03 -0.04 2.03 1.89 3hsuA1 PRO 460 HG3 -0.05 0.05 0.03 -0.04 2.03 2.02 3hsuA1 PRO 460 HD2 -0.05 0.04 -0.13 -0.04 3.68 3.49 3hsuA1 PRO 460 HD3 -0.05 0.32 -0.25 -0.04 3.65 3.63 3hsuA1 GLU 461 H -0.08 0.05 -0.27 -0.55 8.60 7.75 3hsuA1 GLU 461 HA -0.05 0.18 0.58 -0.75 4.29 4.25 3hsuA1 GLU 461 HB2 -0.10 -0.07 -0.03 -0.04 2.09 1.85 3hsuA1 GLU 461 HB3 -0.07 0.07 0.06 -0.04 1.99 2.00 3hsuA1 GLU 461 HG2 -0.06 -0.06 -0.05 -0.04 2.34 2.13 3hsuA1 GLU 461 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.24 3hsuA1 ASP 462 H -0.10 0.39 -0.42 -0.55 8.40 7.73 3hsuA1 ASP 462 HA -0.09 0.07 0.32 -0.75 4.63 4.17 3hsuA1 ASP 462 HB2 -0.06 0.07 -0.18 -0.04 2.71 2.51 3hsuA1 ASP 462 HB3 -0.05 0.16 0.05 -0.04 2.70 2.82 3hsuA1 VAL 463 H -0.21 0.01 -0.13 -0.55 8.24 7.36 3hsuA1 VAL 463 HA -0.11 0.20 0.40 -0.75 4.13 3.87 3hsuA1 VAL 463 HB -0.63 -0.10 0.10 -0.04 2.12 1.45 3hsuA1 VAL 463 HG13 -0.15 0.04 -0.03 -0.04 0.97 0.79 3hsuA1 VAL 463 HG23 -0.17 0.01 -0.05 -0.04 0.95 0.70 3hsuA1 PHE 464 H -0.13 0.05 -0.13 -0.55 8.34 7.58 3hsuA1 PHE 464 HA 0.03 0.40 0.83 -0.75 4.62 5.12 3hsuA1 PHE 464 HB2 -0.04 0.24 -0.07 -0.04 3.15 3.24 3hsuA1 PHE 464 HB3 0.01 -0.16 0.09 -0.04 3.06 2.96 3hsuA1 PHE 464 HD2 0.02 0.19 -0.36 -0.04 7.28 7.09 3hsuA1 PHE 464 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.17 3hsuA1 PHE 464 HZ 0.02 0.11 -0.37 -0.04 7.32 7.04 3hsuA1 GLY 465 H 0.05 0.24 -0.50 -0.55 8.43 7.67 3hsuA1 GLY 465 HA2 0.03 -0.02 0.34 -0.51 4.01 3.84 3hsuA1 GLY 465 HA3 0.03 0.11 0.26 -0.51 4.01 3.90 3hsuA1 ASN 466 H 0.06 0.02 0.15 -0.55 8.53 8.22 3hsuA1 ASN 466 HA 0.21 0.37 0.80 -0.75 4.76 5.39 3hsuA1 ASN 466 HB2 0.24 0.04 -0.04 -0.04 2.88 3.08 3hsuA1 ASN 466 HB3 0.18 0.08 -0.03 -0.04 2.79 2.98 3hsuA1 ASN 466 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 3hsuA1 ASN 466 HD22 0.14 0.08 -0.05 -0.04 7.74 7.86 3hsuA1 VAL 467 H 0.16 0.37 0.13 -0.55 8.24 8.35 3hsuA1 VAL 467 HA 0.10 0.14 0.35 -0.75 4.13 3.97 3hsuA1 VAL 467 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 3hsuA1 VAL 467 HG13 0.03 0.06 -0.02 -0.04 0.97 1.00 3hsuA1 VAL 467 HG23 0.25 0.01 0.01 -0.04 0.95 1.18 3hsuA1 VAL 468 H 0.07 -0.08 -0.39 -0.55 8.24 7.30 3hsuA1 VAL 468 HA 0.14 0.18 0.81 -0.75 4.13 4.51 3hsuA1 VAL 468 HB 0.29 -0.05 0.03 -0.04 2.12 2.36 3hsuA1 VAL 468 HG13 0.22 0.00 -0.33 -0.04 0.97 0.82 3hsuA1 VAL 468 HG23 0.05 -0.03 -0.19 -0.04 0.95 0.73 3hsuA1 SER 469 H 0.05 0.09 -0.14 -0.55 8.46 7.92 3hsuA1 SER 469 HA 0.07 0.06 0.39 -0.75 4.49 4.26 3hsuA1 SER 469 HB2 -0.17 0.26 0.06 -0.04 3.95 4.06 3hsuA1 SER 469 HB3 -0.06 -0.15 0.03 -0.04 3.93 3.71 3hsuA1 VAL 470 H -0.45 0.16 0.12 -0.55 8.24 7.51 3hsuA1 VAL 470 HA -0.13 -0.03 0.38 -0.75 4.13 3.59 3hsuA1 VAL 470 HB -0.49 0.02 0.04 -0.04 2.12 1.64 3hsuA1 VAL 470 HG13 -0.09 0.01 -0.34 -0.04 0.97 0.51 3hsuA1 VAL 470 HG23 -1.03 -0.00 0.05 -0.04 0.95 -0.07 3hsuA1 GLU 471 H -0.03 0.03 0.15 -0.55 8.60 8.20 3hsuA1 GLU 471 HA -0.06 0.17 0.54 -0.75 4.29 4.18 3hsuA1 GLU 471 HB2 0.00 -0.09 -0.02 -0.04 2.09 1.94 3hsuA1 GLU 471 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 3hsuA1 GLU 471 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 3hsuA1 GLU 471 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 3hsuA1 PRO 472 HA -0.04 0.08 0.45 -0.51 4.44 4.42 3hsuA1 PRO 472 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.19 3hsuA1 PRO 472 HB3 -0.07 0.15 -0.17 -0.04 2.02 1.88 3hsuA1 PRO 472 HG2 -0.03 -0.01 0.19 -0.04 2.03 2.13 3hsuA1 PRO 472 HG3 -0.05 0.09 0.03 -0.04 2.03 2.06 3hsuA1 PRO 472 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 3hsuA1 PRO 472 HD3 -0.08 0.16 0.14 -0.04 3.65 3.84 3hsuA1 ILE 473 H 0.01 0.56 0.10 -0.55 8.25 8.37 3hsuA1 ILE 473 HA 0.00 0.11 0.77 -0.75 4.18 4.31 3hsuA1 ILE 473 HB 0.03 -0.06 -0.00 -0.04 1.89 1.82 3hsuA1 ILE 473 HG12 0.00 0.10 -0.17 -0.04 1.49 1.38 3hsuA1 ILE 473 HG13 0.00 -0.06 -0.89 -0.04 1.21 0.22 3hsuA1 ILE 473 HG23 0.01 0.04 -0.11 -0.04 0.93 0.82 3hsuA1 ILE 473 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 3hsuA1 ALA 474 H 0.01 0.12 0.04 -0.55 8.40 8.02 3hsuA1 ALA 474 HA 0.05 0.00 0.42 -0.75 4.34 4.05 3hsuA1 ALA 474 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3hsuA1 TYR 475 H 0.16 0.03 0.09 -0.55 8.29 8.02 3hsuA1 TYR 475 HA -0.01 0.18 0.27 -0.75 4.56 4.24 3hsuA1 TYR 475 HB2 -0.02 0.00 0.11 -0.04 3.06 3.11 3hsuA1 TYR 475 HB3 -0.02 -0.01 0.08 -0.04 2.98 2.99 3hsuA1 TYR 475 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 3hsuA1 TYR 475 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74