============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 5 0.900 -33.148 74.452 46.926 -99.200 -91.000 TYR 23 0.840 -19.876 77.314 69.323 -99.200 -91.000 TYR 31 0.840 -33.041 73.611 72.607 -99.200 -91.000 TRP 38 1.040 -33.529 73.510 58.899 -99.200 -91.000 TRP6 38 1.020 -33.211 71.216 58.482 -99.200 -91.000 PHE 40 1.000 -28.893 82.253 56.881 -99.200 -91.000 TYR 42 0.840 -30.432 73.762 50.310 -99.200 -91.000 TYR 43 0.840 -23.081 81.330 53.578 -99.200 -91.000 PHE 54 1.000 -27.569 69.934 57.875 -99.200 -91.000 TRP 60 1.040 -30.443 62.798 63.388 -99.200 -91.000 TRP6 60 1.020 -29.805 62.745 61.125 -99.200 -91.000 TRP 76 1.040 -21.784 70.291 54.173 -99.200 -91.000 TRP6 76 1.020 -23.813 71.008 55.166 -99.200 -91.000 HIS 91 0.900 -22.959 63.220 71.702 -99.200 -91.000 TYR 92 0.840 -23.781 62.576 64.798 -99.200 -91.000 TYR 100 0.840 -20.378 61.838 54.797 -99.200 -91.000 TYR 116 0.840 -6.854 58.776 63.256 -99.200 -91.000 TYR 126 0.840 -20.624 54.556 71.150 -99.200 -91.000 PHE 129 1.000 -24.259 46.042 70.243 -99.200 -91.000 PHE 142 1.000 -12.457 51.487 57.273 -99.200 -91.000 TYR 156 0.840 -0.497 47.637 67.618 -99.200 -91.000 TYR 158 0.840 -6.075 38.107 68.595 -99.200 -91.000 TRP 159 1.040 -2.453 41.003 70.837 -99.200 -91.000 TRP6 159 1.020 -2.847 39.360 72.465 -99.200 -91.000 TYR 160 0.840 -5.705 48.411 70.164 -99.200 -91.000 HIS 178 0.900 -18.504 38.770 76.722 -99.200 -91.000 TYR 181 0.840 -16.328 45.258 71.872 -99.200 -91.000 PHE 188 1.000 -9.041 40.210 62.460 -99.200 -91.000 PHE 212 1.000 5.999 33.512 73.879 -99.200 -91.000 HIS 218 0.900 0.237 27.482 84.042 -99.200 -91.000 PHE 276 1.000 10.991 46.089 86.188 -99.200 -91.000 PHE 286 1.000 16.912 42.105 79.125 -99.200 -91.000 PHE 287 1.000 9.400 38.726 74.488 -99.200 -91.000 TYR 295 0.840 11.150 45.402 71.741 -99.200 -91.000 PHE 299 1.000 2.855 39.500 80.509 -99.200 -91.000 HIS 301 0.900 -1.125 37.710 86.143 -99.200 -91.000 TYR 334 0.840 6.262 54.449 78.653 -99.200 -91.000 HIS 343 0.900 -2.824 39.008 80.626 -99.200 -91.000 PHE 345 1.000 3.790 41.115 76.090 -99.200 -91.000 PHE 348 1.000 14.302 48.251 80.992 -99.200 -91.000 PHE 367 1.000 22.175 60.953 85.097 -99.200 -91.000 PHE 368 1.000 21.252 65.650 82.239 -99.200 -91.000 TYR 371 0.840 26.553 58.356 84.738 -99.200 -91.000 TYR 389 0.840 16.658 68.512 82.036 -99.200 -91.000 TYR 396 0.840 7.191 63.287 78.260 -99.200 -91.000 TYR 401 0.840 -2.342 73.306 80.781 -99.200 -91.000 HIS 409 0.900 5.748 59.336 92.821 -99.200 -91.000 PHE 422 1.000 11.195 57.799 80.121 -99.200 -91.000 HIS 423 0.900 6.108 63.588 83.535 -99.200 -91.000 PHE 426 1.000 1.679 58.647 81.930 -99.200 -91.000 TYR 428 0.840 -3.809 59.299 91.713 -99.200 -91.000 TYR 459 0.840 12.665 79.440 83.583 -99.200 -91.000 PHE 462 1.000 10.229 74.432 80.802 -99.200 -91.000 TYR 467 0.840 6.160 81.022 76.016 -99.200 -91.000 PHE 470 1.000 -1.693 76.006 75.382 -99.200 -91.000 HIS 472 0.900 3.879 73.767 66.292 -99.200 -91.000 TYR 476 0.840 -2.568 68.898 64.042 -99.200 -91.000 PHE 484 1.000 -8.686 62.049 76.027 -99.200 -91.000 PHE 510 1.000 -6.087 70.968 73.345 -99.200 -91.000 HIS 521 0.900 -0.337 87.645 79.373 -99.200 -91.000 TYR 522 0.840 -3.732 79.874 80.561 -99.200 -91.000 HIS 532 0.900 7.018 83.834 93.318 -99.200 -91.000 PHE 535 1.000 13.252 77.727 91.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ihyE1 SER -2 HA -0.03 -0.01 0.17 -0.75 4.49 3.88 3ihyE1 SER -2 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 3ihyE1 SER -2 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 3ihyE1 MET -1 H -0.04 0.25 0.03 -0.55 8.47 8.17 3ihyE1 MET -1 HA -0.04 0.00 0.27 -0.75 4.52 4.00 3ihyE1 MET -1 HB2 -0.03 0.10 -0.71 -0.04 2.15 1.46 3ihyE1 MET -1 HB3 -0.04 -0.02 0.10 -0.04 2.03 2.03 3ihyE1 MET -1 HG2 -0.02 -0.02 -0.03 -0.04 2.63 2.52 3ihyE1 MET -1 HG3 -0.03 -0.02 0.06 -0.04 2.56 2.53 3ihyE1 MET -1 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 3ihyE1 SER 282 H -0.09 0.16 -0.37 -0.55 8.46 7.62 3ihyE1 SER 282 HA -0.19 0.11 0.66 -0.75 4.49 4.32 3ihyE1 SER 282 HB2 -0.18 0.07 0.06 -0.04 3.95 3.86 3ihyE1 SER 282 HB3 -0.11 0.07 0.05 -0.04 3.93 3.89 3ihyE1 ASP 283 H -0.37 0.17 0.18 -0.55 8.40 7.83 3ihyE1 ASP 283 HA -0.17 0.19 0.79 -0.75 4.63 4.68 3ihyE1 ASP 283 HB2 -0.18 -0.02 0.11 -0.04 2.71 2.58 3ihyE1 ASP 283 HB3 -0.07 0.08 0.16 -0.04 2.70 2.83 3ihyE1 HIS 284 H -0.57 0.04 -0.15 -0.55 8.41 7.18 3ihyE1 HIS 284 HA -1.10 0.09 0.28 -0.75 4.63 3.14 3ihyE1 HIS 284 HB2 -0.25 -0.03 0.02 -0.04 3.26 2.97 3ihyE1 HIS 284 HB3 -0.30 0.07 -0.00 -0.04 3.20 2.92 3ihyE1 HIS 284 HD2 -0.16 0.01 0.01 -0.04 6.97 6.79 3ihyE1 HIS 284 HE1 -0.10 0.03 -0.01 -0.04 7.75 7.63 3ihyE1 ASP 285 H -0.10 0.05 -0.45 -0.55 8.40 7.36 3ihyE1 ASP 285 HA -0.00 0.25 0.60 -0.75 4.63 4.73 3ihyE1 ASP 285 HB2 -0.03 -0.01 -0.07 -0.04 2.71 2.56 3ihyE1 ASP 285 HB3 -0.01 0.01 0.07 -0.04 2.70 2.72 3ihyE1 LEU 286 H -0.05 0.24 -0.23 -0.55 8.37 7.77 3ihyE1 LEU 286 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 3ihyE1 LEU 286 HB2 -0.16 0.06 0.10 -0.04 1.64 1.60 3ihyE1 LEU 286 HB3 -0.25 -0.02 -0.04 -0.04 1.64 1.29 3ihyE1 LEU 286 HG -0.14 -0.07 0.10 -0.04 1.64 1.49 3ihyE1 LEU 286 HD13 -0.29 0.05 0.05 -0.04 0.93 0.70 3ihyE1 LEU 286 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 3ihyE1 LYS 287 H 0.09 0.14 0.21 -0.55 8.42 8.30 3ihyE1 LYS 287 HA 0.02 0.21 0.84 -0.75 4.32 4.63 3ihyE1 LYS 287 HB2 0.02 -0.08 0.02 -0.04 1.87 1.78 3ihyE1 LYS 287 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 3ihyE1 LYS 287 HG2 0.06 0.16 -0.22 -0.04 1.46 1.41 3ihyE1 LYS 287 HG3 0.03 -0.03 0.09 -0.04 1.46 1.51 3ihyE1 LYS 287 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.59 3ihyE1 LYS 287 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3ihyE1 LYS 287 HE2 0.02 0.16 0.01 -0.04 2.99 3.14 3ihyE1 LYS 287 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 3ihyE1 PRO 288 HA -0.26 0.05 0.75 -0.51 4.44 4.47 3ihyE1 PRO 288 HB2 -0.53 0.08 -0.14 -0.04 2.28 1.66 3ihyE1 PRO 288 HB3 -1.09 -0.02 -0.06 -0.04 2.02 0.81 3ihyE1 PRO 288 HG2 -1.45 0.04 0.01 -0.04 2.03 0.59 3ihyE1 PRO 288 HG3 -1.38 0.07 -0.03 -0.04 2.03 0.65 3ihyE1 PRO 288 HD2 -0.81 0.09 0.19 -0.04 3.68 3.11 3ihyE1 PRO 288 HD3 -0.78 0.24 0.18 -0.04 3.65 3.25 3ihyE1 ASN 289 H -0.12 0.06 0.13 -0.55 8.53 8.05 3ihyE1 ASN 289 HA -0.06 0.23 0.64 -0.75 4.76 4.82 3ihyE1 ASN 289 HB2 -0.04 -0.04 0.21 -0.04 2.88 2.97 3ihyE1 ASN 289 HB3 -0.03 0.14 0.14 -0.04 2.79 3.00 3ihyE1 ASN 289 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 3ihyE1 ASN 289 HD22 -0.01 0.11 0.05 -0.04 7.74 7.85 3ihyE1 ALA 290 H -0.05 0.18 0.15 -0.55 8.40 8.13 3ihyE1 ALA 290 HA -0.05 0.19 0.43 -0.75 4.34 4.15 3ihyE1 ALA 290 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 3ihyE1 ALA 291 H -0.04 0.10 -0.01 -0.55 8.40 7.90 3ihyE1 ALA 291 HA -0.04 0.14 0.44 -0.75 4.34 4.13 3ihyE1 ALA 291 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 3ihyE1 THR 292 H -0.10 0.03 -0.30 -0.55 8.28 7.36 3ihyE1 THR 292 HA -0.10 0.11 0.55 -0.75 4.39 4.19 3ihyE1 THR 292 HB -0.30 0.08 0.04 -0.04 4.32 4.10 3ihyE1 THR 292 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 3ihyE1 ARG 293 H -0.15 0.34 -0.34 -0.55 8.46 7.75 3ihyE1 ARG 293 HA -0.17 0.08 0.54 -0.75 4.34 4.03 3ihyE1 ARG 293 HB2 -0.08 0.04 0.18 -0.04 1.90 1.99 3ihyE1 ARG 293 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.62 3ihyE1 ARG 293 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 3ihyE1 ARG 293 HG3 -0.20 0.14 -0.11 -0.04 1.67 1.46 3ihyE1 ARG 293 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 3ihyE1 ARG 293 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 3ihyE1 ASP 294 H -0.06 0.42 -0.18 -0.55 8.40 8.03 3ihyE1 ASP 294 HA -0.03 0.06 0.39 -0.75 4.63 4.29 3ihyE1 ASP 294 HB2 -0.03 0.08 0.18 -0.04 2.71 2.89 3ihyE1 ASP 294 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 3ihyE1 GLN 295 H -0.05 0.43 -0.11 -0.55 8.47 8.19 3ihyE1 GLN 295 HA -0.03 0.01 0.35 -0.75 4.36 3.93 3ihyE1 GLN 295 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 3ihyE1 GLN 295 HB3 -0.03 -0.02 -0.06 -0.04 2.02 1.86 3ihyE1 GLN 295 HG2 -0.02 -0.01 0.07 -0.04 2.40 2.40 3ihyE1 GLN 295 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 3ihyE1 GLN 295 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3ihyE1 GLN 295 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3ihyE1 LEU 296 H -0.09 0.48 -0.31 -0.55 8.37 7.91 3ihyE1 LEU 296 HA -0.05 -0.02 0.40 -0.75 4.35 3.92 3ihyE1 LEU 296 HB2 -0.06 0.12 0.15 -0.04 1.64 1.80 3ihyE1 LEU 296 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 3ihyE1 LEU 296 HG -0.14 0.02 0.03 -0.04 1.64 1.51 3ihyE1 LEU 296 HD13 -0.34 -0.01 -0.07 -0.04 0.93 0.48 3ihyE1 LEU 296 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 3ihyE1 ASN 297 H -0.03 0.55 -0.15 -0.55 8.53 8.35 3ihyE1 ASN 297 HA -0.02 -0.02 0.33 -0.75 4.76 4.29 3ihyE1 ASN 297 HB2 -0.02 0.08 0.13 -0.04 2.88 3.03 3ihyE1 ASN 297 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 3ihyE1 ASN 297 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.88 3ihyE1 ASN 297 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 3ihyE1 ILE 298 H -0.06 0.45 -0.28 -0.55 8.25 7.81 3ihyE1 ILE 298 HA -0.03 0.04 0.40 -0.75 4.18 3.83 3ihyE1 ILE 298 HB -0.07 0.09 0.17 -0.04 1.89 2.03 3ihyE1 ILE 298 HG12 -0.02 0.18 -0.06 -0.04 1.49 1.54 3ihyE1 ILE 298 HG13 0.01 -0.09 -0.04 -0.04 1.21 1.05 3ihyE1 ILE 298 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 3ihyE1 ILE 298 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 3ihyE1 ILE 299 H -0.26 0.44 -0.00 -0.55 8.25 7.88 3ihyE1 ILE 299 HA -1.55 -0.03 0.26 -0.75 4.18 2.11 3ihyE1 ILE 299 HB -0.17 0.10 0.17 -0.04 1.89 1.94 3ihyE1 ILE 299 HG12 -0.18 -0.10 -0.00 -0.04 1.49 1.18 3ihyE1 ILE 299 HG13 -0.33 -0.03 0.05 -0.04 1.21 0.87 3ihyE1 ILE 299 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.53 3ihyE1 ILE 299 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 3ihyE1 VAL 300 H -0.12 0.72 -0.09 -0.55 8.24 8.20 3ihyE1 VAL 300 HA -0.03 -0.02 0.33 -0.75 4.13 3.66 3ihyE1 VAL 300 HB -0.02 0.06 0.03 -0.04 2.12 2.15 3ihyE1 VAL 300 HG13 0.01 0.00 -0.32 -0.04 0.97 0.63 3ihyE1 VAL 300 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.91 3ihyE1 SER 301 H -0.08 0.46 -0.38 -0.55 8.46 7.92 3ihyE1 SER 301 HA 0.00 0.07 0.74 -0.75 4.49 4.54 3ihyE1 SER 301 HB2 0.00 -0.10 0.18 -0.04 3.95 3.99 3ihyE1 SER 301 HB3 -0.01 -0.10 0.09 -0.04 3.93 3.87 3ihyE1 TYR 302 H 0.04 0.45 -0.39 -0.55 8.29 7.84 3ihyE1 TYR 302 HA -0.02 0.03 0.66 -0.75 4.56 4.48 3ihyE1 TYR 302 HB2 -0.01 0.11 0.05 -0.04 3.06 3.17 3ihyE1 TYR 302 HB3 -0.02 0.02 -0.10 -0.04 2.98 2.84 3ihyE1 TYR 302 HD2 -0.01 0.08 -0.14 -0.04 7.15 7.04 3ihyE1 TYR 302 HE2 -0.01 -0.10 -0.12 -0.04 6.85 6.58 3ihyE1 PRO 303 HA 0.01 0.11 0.39 -0.51 4.44 4.44 3ihyE1 PRO 303 HB2 -0.02 -0.14 -0.05 -0.04 2.28 2.02 3ihyE1 PRO 303 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 3ihyE1 PRO 303 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.96 3ihyE1 PRO 303 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 3ihyE1 PRO 303 HD2 -0.11 0.03 0.15 -0.04 3.68 3.71 3ihyE1 PRO 303 HD3 0.03 0.22 0.21 -0.04 3.65 4.06 3ihyE1 PRO 304 HA 0.00 0.14 0.22 -0.51 4.44 4.29 3ihyE1 PRO 304 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 3ihyE1 PRO 304 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 3ihyE1 PRO 304 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 3ihyE1 PRO 304 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 3ihyE1 PRO 304 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 3ihyE1 PRO 304 HD3 -0.01 0.12 0.19 -0.04 3.65 3.91 3ihyE1 THR 305 H -0.02 0.03 -0.32 -0.55 8.28 7.42 3ihyE1 THR 305 HA -0.14 0.24 0.52 -0.75 4.39 4.26 3ihyE1 THR 305 HB -0.03 -0.01 0.06 -0.04 4.32 4.29 3ihyE1 THR 305 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 3ihyE1 LYS 306 H -0.04 0.30 -0.31 -0.55 8.42 7.81 3ihyE1 LYS 306 HA -0.08 -0.04 0.50 -0.75 4.32 3.94 3ihyE1 LYS 306 HB2 -0.13 -0.08 0.02 -0.04 1.87 1.64 3ihyE1 LYS 306 HB3 -0.05 0.19 0.00 -0.04 1.79 1.88 3ihyE1 LYS 306 HG2 -0.22 0.01 -0.37 -0.04 1.46 0.84 3ihyE1 LYS 306 HG3 -0.20 -0.04 -0.07 -0.04 1.46 1.11 3ihyE1 LYS 306 HD2 -0.39 -0.03 -0.02 -0.04 1.69 1.21 3ihyE1 LYS 306 HD3 -1.25 0.03 -0.05 -0.04 1.68 0.37 3ihyE1 LYS 306 HE2 -0.86 -0.04 -0.06 -0.04 2.99 1.98 3ihyE1 LYS 306 HE3 -0.33 -0.01 -0.04 -0.04 2.99 2.58 3ihyE1 GLN 307 H -0.07 0.06 0.17 -0.55 8.47 8.09 3ihyE1 GLN 307 HA -0.05 0.13 0.42 -0.75 4.36 4.11 3ihyE1 GLN 307 HB2 -0.07 -0.08 0.06 -0.04 2.15 2.02 3ihyE1 GLN 307 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 3ihyE1 GLN 307 HG2 -0.04 -0.01 0.13 -0.04 2.40 2.45 3ihyE1 GLN 307 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.32 3ihyE1 GLN 307 HE21 0.27 -0.03 0.02 -0.04 6.97 7.19 3ihyE1 GLN 307 HE22 0.06 -0.06 0.04 -0.04 7.69 7.70 3ihyE1 LEU 308 H -0.03 0.19 0.16 -0.55 8.37 8.14 3ihyE1 LEU 308 HA 0.08 0.05 0.48 -0.75 4.35 4.21 3ihyE1 LEU 308 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 3ihyE1 LEU 308 HB3 0.04 -0.15 0.00 -0.04 1.64 1.50 3ihyE1 LEU 308 HG 0.04 0.11 0.02 -0.04 1.64 1.77 3ihyE1 LEU 308 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.77 3ihyE1 LEU 308 HD23 0.19 0.01 -0.12 -0.04 0.89 0.93 3ihyE1 THR 309 H 0.03 0.08 0.17 -0.55 8.28 8.01 3ihyE1 THR 309 HA -0.18 0.20 0.51 -0.75 4.39 4.17 3ihyE1 THR 309 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 3ihyE1 THR 309 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 3ihyE1 TYR 310 H 0.01 0.18 0.18 -0.55 8.29 8.10 3ihyE1 TYR 310 HA 0.01 0.20 0.44 -0.75 4.56 4.45 3ihyE1 TYR 310 HB2 0.00 -0.04 0.14 -0.04 3.06 3.12 3ihyE1 TYR 310 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 3ihyE1 TYR 310 HD2 -0.01 -0.02 0.04 -0.04 7.15 7.12 3ihyE1 TYR 310 HE2 -0.02 0.03 0.00 -0.04 6.85 6.82 3ihyE1 GLU 311 H 0.11 0.05 -0.08 -0.55 8.60 8.13 3ihyE1 GLU 311 HA 0.09 0.13 0.49 -0.75 4.29 4.24 3ihyE1 GLU 311 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 3ihyE1 GLU 311 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 3ihyE1 GLU 311 HG2 0.06 -0.00 -0.01 -0.04 2.34 2.35 3ihyE1 GLU 311 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 3ihyE1 GLU 312 H 0.06 0.03 -0.34 -0.55 8.60 7.80 3ihyE1 GLU 312 HA 0.07 0.04 0.25 -0.75 4.29 3.90 3ihyE1 GLU 312 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 3ihyE1 GLU 312 HB3 0.04 0.09 -0.02 -0.04 1.99 2.06 3ihyE1 GLU 312 HG2 0.04 0.05 -0.01 -0.04 2.34 2.39 3ihyE1 GLU 312 HG3 0.06 -0.13 0.02 -0.04 2.34 2.24 3ihyE1 GLN 313 H 0.06 0.56 -0.19 -0.55 8.47 8.35 3ihyE1 GLN 313 HA 0.10 0.07 0.36 -0.75 4.36 4.13 3ihyE1 GLN 313 HB2 0.08 0.00 0.08 -0.04 2.15 2.27 3ihyE1 GLN 313 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 3ihyE1 GLN 313 HG2 0.02 0.06 -0.03 -0.04 2.40 2.40 3ihyE1 GLN 313 HG3 -0.01 0.00 -0.08 -0.04 2.39 2.27 3ihyE1 GLN 313 HE21 -0.22 -0.08 -0.03 -0.04 6.97 6.60 3ihyE1 GLN 313 HE22 -0.14 0.12 -0.08 -0.04 7.69 7.55 3ihyE1 ASP 314 H 0.11 0.36 -0.33 -0.55 8.40 7.98 3ihyE1 ASP 314 HA 0.16 0.04 0.55 -0.75 4.63 4.63 3ihyE1 ASP 314 HB2 0.09 0.15 0.16 -0.04 2.71 3.07 3ihyE1 ASP 314 HB3 0.10 -0.06 0.02 -0.04 2.70 2.71 3ihyE1 LEU 315 H 0.14 0.41 -0.15 -0.55 8.37 8.22 3ihyE1 LEU 315 HA 0.24 -0.01 0.39 -0.75 4.35 4.22 3ihyE1 LEU 315 HB2 0.11 0.04 0.10 -0.04 1.64 1.84 3ihyE1 LEU 315 HB3 0.12 0.09 0.06 -0.04 1.64 1.86 3ihyE1 LEU 315 HG 0.19 0.01 -0.05 -0.04 1.64 1.75 3ihyE1 LEU 315 HD13 0.16 -0.02 -0.01 -0.04 0.93 1.01 3ihyE1 LEU 315 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 3ihyE1 VAL 316 H 0.18 0.60 -0.14 -0.55 8.24 8.33 3ihyE1 VAL 316 HA 0.23 -0.00 0.26 -0.75 4.13 3.86 3ihyE1 VAL 316 HB 0.21 0.12 0.04 -0.04 2.12 2.45 3ihyE1 VAL 316 HG13 0.32 0.00 -0.30 -0.04 0.97 0.96 3ihyE1 VAL 316 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 3ihyE1 TRP 317 H 0.39 0.47 -0.24 -0.55 7.97 8.04 3ihyE1 TRP 317 HA 0.29 0.02 0.39 -0.75 4.62 4.57 3ihyE1 TRP 317 HB2 0.06 0.09 0.08 -0.04 3.23 3.42 3ihyE1 TRP 317 HB3 0.06 0.02 0.17 -0.04 3.23 3.44 3ihyE1 TRP 317 HD1 0.02 0.02 -0.25 -0.04 7.22 6.97 3ihyE1 TRP 317 HE1 0.02 -0.03 -0.06 -0.04 10.20 10.09 3ihyE1 TRP 317 HE3 -0.03 0.10 -0.08 -0.04 7.59 7.54 3ihyE1 TRP 317 HZ2 0.03 -0.03 -0.02 -0.04 7.44 7.39 3ihyE1 TRP 317 HZ3 -0.18 -0.01 -0.06 -0.04 7.13 6.84 3ihyE1 TRP 317 HH2 -0.00 -0.03 0.03 -0.04 7.19 7.15 3ihyE1 LYS 318 H 0.31 0.73 -0.01 -0.55 8.42 8.90 3ihyE1 LYS 318 HA 0.04 -0.05 0.40 -0.75 4.32 3.95 3ihyE1 LYS 318 HB2 0.08 -0.03 0.13 -0.04 1.87 2.00 3ihyE1 LYS 318 HB3 0.08 0.13 0.17 -0.04 1.79 2.13 3ihyE1 LYS 318 HG2 -1.16 -0.00 -0.20 -0.04 1.46 0.06 3ihyE1 LYS 318 HG3 -0.34 -0.04 0.01 -0.04 1.46 1.05 3ihyE1 LYS 318 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.56 3ihyE1 LYS 318 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 3ihyE1 LYS 318 HE2 0.14 -0.05 -0.03 -0.04 2.99 3.01 3ihyE1 LYS 318 HE3 -0.25 0.00 -0.07 -0.04 2.99 2.64 3ihyE1 PHE 319 H 0.21 0.47 -0.50 -0.55 8.34 7.96 3ihyE1 PHE 319 HA 0.00 0.12 0.67 -0.75 4.62 4.66 3ihyE1 PHE 319 HB2 0.03 0.16 0.03 -0.04 3.15 3.33 3ihyE1 PHE 319 HB3 0.01 -0.11 0.12 -0.04 3.06 3.05 3ihyE1 PHE 319 HD2 -0.07 0.18 -0.11 -0.04 7.28 7.24 3ihyE1 PHE 319 HE2 -0.07 -0.02 -0.42 -0.04 7.38 6.83 3ihyE1 PHE 319 HZ -0.06 -0.05 -0.09 -0.04 7.32 7.08 3ihyE1 ARG 320 H -0.14 0.61 -0.26 -0.55 8.46 8.12 3ihyE1 ARG 320 HA -0.07 0.05 0.21 -0.75 4.34 3.77 3ihyE1 ARG 320 HB2 -0.74 -0.04 -0.00 -0.04 1.90 1.07 3ihyE1 ARG 320 HB3 -0.32 0.05 0.14 -0.04 1.80 1.64 3ihyE1 ARG 320 HG2 -0.38 -0.05 0.04 -0.04 1.67 1.25 3ihyE1 ARG 320 HG3 -0.89 -0.05 -0.13 -0.04 1.67 0.56 3ihyE1 ARG 320 HD2 -1.00 -0.06 -0.04 -0.04 3.22 2.08 3ihyE1 ARG 320 HD3 -1.54 0.17 0.07 -0.04 3.22 1.88 3ihyE1 TYR 321 H -0.00 0.14 -0.29 -0.55 8.29 7.59 3ihyE1 TYR 321 HA -0.33 0.06 0.39 -0.75 4.56 3.92 3ihyE1 TYR 321 HB2 -0.08 0.10 0.09 -0.04 3.06 3.13 3ihyE1 TYR 321 HB3 -0.08 0.12 0.04 -0.04 2.98 3.02 3ihyE1 TYR 321 HD2 -0.15 0.07 -0.03 -0.04 7.15 7.00 3ihyE1 TYR 321 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 3ihyE1 TYR 322 H 0.21 0.17 -0.08 -0.55 8.29 8.04 3ihyE1 TYR 322 HA -0.05 0.04 0.48 -0.75 4.56 4.27 3ihyE1 TYR 322 HB2 0.12 0.18 0.18 -0.04 3.06 3.50 3ihyE1 TYR 322 HB3 0.10 0.14 0.19 -0.04 2.98 3.37 3ihyE1 TYR 322 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 3ihyE1 TYR 322 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 3ihyE1 LEU 323 H 0.04 0.54 -0.23 -0.55 8.37 8.18 3ihyE1 LEU 323 HA -0.12 -0.08 0.26 -0.75 4.35 3.66 3ihyE1 LEU 323 HB2 0.08 0.19 -0.01 -0.04 1.64 1.86 3ihyE1 LEU 323 HB3 0.28 -0.00 -0.04 -0.04 1.64 1.83 3ihyE1 LEU 323 HG 0.25 -0.07 0.01 -0.04 1.64 1.79 3ihyE1 LEU 323 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.04 3ihyE1 LEU 323 HD23 0.24 0.01 -0.10 -0.04 0.89 1.00 3ihyE1 THR 324 H -0.60 0.39 -0.94 -0.55 8.28 6.58 3ihyE1 THR 324 HA -2.72 -0.00 0.21 -0.75 4.39 1.12 3ihyE1 THR 324 HB -0.65 0.39 0.21 -0.04 4.32 4.23 3ihyE1 THR 324 HG23 -0.37 -0.04 -0.11 -0.04 1.22 0.66 3ihyE1 ASN 325 H -0.42 0.04 -0.98 -0.55 8.53 6.63 3ihyE1 ASN 325 HA -0.22 0.15 0.60 -0.75 4.76 4.54 3ihyE1 ASN 325 HB2 -0.32 0.21 0.03 -0.04 2.88 2.76 3ihyE1 ASN 325 HB3 -0.23 -0.07 -0.10 -0.04 2.79 2.35 3ihyE1 ASN 325 HD21 -0.13 -0.05 -0.03 -0.04 7.03 6.78 3ihyE1 ASN 325 HD22 -0.22 0.06 -0.23 -0.04 7.74 7.32 3ihyE1 GLN 326 H -0.11 0.19 0.08 -0.55 8.47 8.09 3ihyE1 GLN 326 HA 0.01 0.07 0.79 -0.75 4.36 4.47 3ihyE1 GLN 326 HB2 0.09 0.08 0.20 -0.04 2.15 2.48 3ihyE1 GLN 326 HB3 0.05 -0.08 0.06 -0.04 2.02 2.01 3ihyE1 GLN 326 HG2 -0.04 0.01 0.03 -0.04 2.40 2.35 3ihyE1 GLN 326 HG3 -0.12 -0.01 -0.02 -0.04 2.39 2.19 3ihyE1 GLN 326 HE21 0.04 0.00 -0.08 -0.04 6.97 6.90 3ihyE1 GLN 326 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 3ihyE1 GLU 327 H 0.08 0.16 0.15 -0.55 8.60 8.44 3ihyE1 GLU 327 HA 0.32 0.30 0.43 -0.75 4.29 4.59 3ihyE1 GLU 327 HB2 0.11 0.10 -0.34 -0.04 2.09 1.92 3ihyE1 GLU 327 HB3 0.11 0.08 -0.11 -0.04 1.99 2.03 3ihyE1 GLU 327 HG2 0.05 -0.07 -0.15 -0.04 2.34 2.12 3ihyE1 GLU 327 HG3 0.05 0.05 -0.02 -0.04 2.34 2.37 3ihyE1 LYS 328 H 0.07 0.06 -0.07 -0.55 8.42 7.92 3ihyE1 LYS 328 HA 0.02 0.08 0.57 -0.75 4.32 4.23 3ihyE1 LYS 328 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 3ihyE1 LYS 328 HB3 0.01 0.18 0.09 -0.04 1.79 2.03 3ihyE1 LYS 328 HG2 0.02 -0.10 0.06 -0.04 1.46 1.39 3ihyE1 LYS 328 HG3 -0.00 0.06 0.03 -0.04 1.46 1.50 3ihyE1 LYS 328 HD2 -0.01 0.10 0.05 -0.04 1.69 1.79 3ihyE1 LYS 328 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 3ihyE1 LYS 328 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 3ihyE1 LYS 328 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 3ihyE1 ALA 329 H 0.19 0.31 -0.63 -0.55 8.40 7.72 3ihyE1 ALA 329 HA 0.08 0.14 0.63 -0.75 4.34 4.43 3ihyE1 ALA 329 HB3 0.35 0.07 0.07 -0.04 1.41 1.85 3ihyE1 LEU 330 H -0.15 0.35 -0.32 -0.55 8.37 7.71 3ihyE1 LEU 330 HA -1.43 0.04 0.14 -0.75 4.35 2.35 3ihyE1 LEU 330 HB2 -1.32 0.13 0.08 -0.04 1.64 0.49 3ihyE1 LEU 330 HB3 -0.37 0.06 0.11 -0.04 1.64 1.40 3ihyE1 LEU 330 HG -0.40 -0.06 -0.24 -0.04 1.64 0.90 3ihyE1 LEU 330 HD13 -0.84 -0.02 -0.01 -0.04 0.93 0.03 3ihyE1 LEU 330 HD23 -0.27 0.02 -0.02 -0.04 0.89 0.58 3ihyE1 THR 331 H -0.12 0.20 -0.23 -0.55 8.28 7.58 3ihyE1 THR 331 HA -0.07 0.05 0.42 -0.75 4.39 4.04 3ihyE1 THR 331 HB 0.03 0.05 -0.03 -0.04 4.32 4.33 3ihyE1 THR 331 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 3ihyE1 LYS 332 H -0.01 0.23 -0.26 -0.55 8.42 7.82 3ihyE1 LYS 332 HA 0.04 0.09 0.43 -0.75 4.32 4.13 3ihyE1 LYS 332 HB2 0.08 0.09 0.10 -0.04 1.87 2.09 3ihyE1 LYS 332 HB3 0.05 -0.08 -0.07 -0.04 1.79 1.65 3ihyE1 LYS 332 HG2 0.02 0.08 0.10 -0.04 1.46 1.61 3ihyE1 LYS 332 HG3 -0.00 -0.02 -0.12 -0.04 1.46 1.28 3ihyE1 LYS 332 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 3ihyE1 LYS 332 HD3 0.03 -0.12 -0.16 -0.04 1.68 1.39 3ihyE1 LYS 332 HE2 0.04 0.20 0.03 -0.04 2.99 3.22 3ihyE1 LYS 332 HE3 0.09 0.04 -0.14 -0.04 2.99 2.94 3ihyE1 PHE 333 H 0.08 0.60 -0.11 -0.55 8.34 8.35 3ihyE1 PHE 333 HA 0.06 -0.02 0.24 -0.75 4.62 4.14 3ihyE1 PHE 333 HB2 -0.04 0.02 -0.04 -0.04 3.15 3.04 3ihyE1 PHE 333 HB3 -0.60 0.16 0.04 -0.04 3.06 2.63 3ihyE1 PHE 333 HD2 -0.16 0.04 -0.15 -0.04 7.28 6.98 3ihyE1 PHE 333 HE2 -0.17 0.01 -0.05 -0.04 7.38 7.13 3ihyE1 PHE 333 HZ -0.14 -0.08 -0.06 -0.04 7.32 7.00 3ihyE1 LEU 334 H -0.06 0.59 -0.19 -0.55 8.37 8.16 3ihyE1 LEU 334 HA -0.16 -0.05 0.51 -0.75 4.35 3.90 3ihyE1 LEU 334 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 3ihyE1 LEU 334 HB3 0.32 -0.08 0.04 -0.04 1.64 1.88 3ihyE1 LEU 334 HG -0.08 0.19 0.03 -0.04 1.64 1.73 3ihyE1 LEU 334 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.55 3ihyE1 LEU 334 HD23 0.20 -0.03 -0.05 -0.04 0.89 0.97 3ihyE1 LYS 335 H 0.07 0.53 -0.28 -0.55 8.42 8.19 3ihyE1 LYS 335 HA 0.08 0.03 0.56 -0.75 4.32 4.24 3ihyE1 LYS 335 HB2 0.04 0.16 0.21 -0.04 1.87 2.23 3ihyE1 LYS 335 HB3 -0.00 -0.12 0.11 -0.04 1.79 1.73 3ihyE1 LYS 335 HG2 -0.13 -0.07 0.05 -0.04 1.46 1.27 3ihyE1 LYS 335 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.46 3ihyE1 LYS 335 HD2 -0.08 -0.07 -0.02 -0.04 1.69 1.49 3ihyE1 LYS 335 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.49 3ihyE1 LYS 335 HE2 0.03 -0.06 -0.17 -0.04 2.99 2.75 3ihyE1 LYS 335 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 3ihyE1 CYS 336 H -0.11 0.31 -0.73 -0.55 8.50 7.43 3ihyE1 CYS 336 HA -0.04 0.11 0.83 -0.75 4.58 4.72 3ihyE1 CYS 336 HB2 -0.08 0.33 0.09 -0.04 2.97 3.27 3ihyE1 CYS 336 HB3 0.07 -0.13 -0.01 -0.04 2.97 2.86 3ihyE1 VAL 337 H -0.29 0.31 -0.09 -0.55 8.24 7.62 3ihyE1 VAL 337 HA -0.47 0.00 0.34 -0.75 4.13 3.25 3ihyE1 VAL 337 HB -1.62 0.08 0.09 -0.04 2.12 0.62 3ihyE1 VAL 337 HG13 -1.17 -0.04 -0.22 -0.04 0.97 -0.50 3ihyE1 VAL 337 HG23 -0.59 0.05 0.02 -0.04 0.95 0.39 3ihyE1 ASN 338 H -0.54 0.09 0.04 -0.55 8.53 7.57 3ihyE1 ASN 338 HA -0.20 0.19 0.57 -0.75 4.76 4.57 3ihyE1 ASN 338 HB2 -0.22 -0.09 0.16 -0.04 2.88 2.69 3ihyE1 ASN 338 HB3 -0.18 0.07 0.05 -0.04 2.79 2.69 3ihyE1 ASN 338 HD21 -0.48 0.02 0.02 -0.04 7.03 6.55 3ihyE1 ASN 338 HD22 -0.25 0.00 0.01 -0.04 7.74 7.46 3ihyE1 TRP 339 H -0.06 0.40 -0.01 -0.55 7.97 7.75 3ihyE1 TRP 339 HA -0.00 -0.01 0.09 -0.75 4.62 3.95 3ihyE1 TRP 339 HB2 -0.01 0.06 0.03 -0.04 3.23 3.27 3ihyE1 TRP 339 HB3 0.01 -0.03 0.10 -0.04 3.23 3.26 3ihyE1 TRP 339 HD1 -0.01 0.06 0.06 -0.04 7.22 7.28 3ihyE1 TRP 339 HE1 0.06 0.25 0.08 -0.04 10.20 10.55 3ihyE1 TRP 339 HE3 0.02 -0.05 0.02 -0.04 7.59 7.54 3ihyE1 TRP 339 HZ2 0.02 0.12 0.07 -0.04 7.44 7.61 3ihyE1 TRP 339 HZ3 0.03 0.03 -0.01 -0.04 7.13 7.15 3ihyE1 TRP 339 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.11 3ihyE1 ASP 340 H 0.06 0.09 -0.65 -0.55 8.40 7.35 3ihyE1 ASP 340 HA 0.07 0.16 0.76 -0.75 4.63 4.87 3ihyE1 ASP 340 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 3ihyE1 ASP 340 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 3ihyE1 LEU 341 H 0.01 0.26 -0.57 -0.55 8.37 7.53 3ihyE1 LEU 341 HA -0.02 0.17 0.55 -0.75 4.35 4.29 3ihyE1 LEU 341 HB2 -0.11 0.12 -0.04 -0.04 1.64 1.57 3ihyE1 LEU 341 HB3 -0.11 -0.26 0.26 -0.04 1.64 1.49 3ihyE1 LEU 341 HG -0.06 0.13 0.17 -0.04 1.64 1.83 3ihyE1 LEU 341 HD13 -0.15 0.01 0.05 -0.04 0.93 0.80 3ihyE1 LEU 341 HD23 -0.05 -0.05 0.04 -0.04 0.89 0.79 3ihyE1 PRO 342 HA 0.06 0.10 0.30 -0.51 4.44 4.39 3ihyE1 PRO 342 HB2 0.03 0.02 0.03 -0.04 2.28 2.31 3ihyE1 PRO 342 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 3ihyE1 PRO 342 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3ihyE1 PRO 342 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 3ihyE1 PRO 342 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 3ihyE1 PRO 342 HD3 0.01 0.21 -0.03 -0.04 3.65 3.80 3ihyE1 GLN 343 H 0.00 0.05 -0.50 -0.55 8.47 7.48 3ihyE1 GLN 343 HA 0.05 0.11 0.32 -0.75 4.36 4.08 3ihyE1 GLN 343 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 3ihyE1 GLN 343 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 3ihyE1 GLN 343 HG2 0.02 0.02 0.00 -0.04 2.40 2.41 3ihyE1 GLN 343 HG3 0.04 0.02 -0.05 -0.04 2.39 2.37 3ihyE1 GLN 343 HE21 0.04 0.03 -0.02 -0.04 6.97 6.99 3ihyE1 GLN 343 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 3ihyE1 GLU 344 H -0.04 0.14 -0.00 -0.55 8.60 8.14 3ihyE1 GLU 344 HA 0.15 0.08 0.52 -0.75 4.29 4.28 3ihyE1 GLU 344 HB2 -0.25 0.09 0.17 -0.04 2.09 2.07 3ihyE1 GLU 344 HB3 -0.40 0.01 0.09 -0.04 1.99 1.65 3ihyE1 GLU 344 HG2 -0.13 -0.01 0.01 -0.04 2.34 2.17 3ihyE1 GLU 344 HG3 -0.18 -0.03 0.10 -0.04 2.34 2.19 3ihyE1 ALA 345 H -0.04 0.52 -0.07 -0.55 8.40 8.26 3ihyE1 ALA 345 HA -0.15 -0.01 0.31 -0.75 4.34 3.74 3ihyE1 ALA 345 HB3 0.22 0.02 0.00 -0.04 1.41 1.61 3ihyE1 LYS 346 H 0.09 0.37 -0.40 -0.55 8.42 7.93 3ihyE1 LYS 346 HA 0.12 -0.01 0.39 -0.75 4.32 4.07 3ihyE1 LYS 346 HB2 0.08 0.24 0.22 -0.04 1.87 2.36 3ihyE1 LYS 346 HB3 0.09 0.12 0.15 -0.04 1.79 2.11 3ihyE1 LYS 346 HG2 0.07 -0.02 0.05 -0.04 1.46 1.51 3ihyE1 LYS 346 HG3 0.07 -0.03 0.01 -0.04 1.46 1.47 3ihyE1 LYS 346 HD2 0.09 0.01 -0.25 -0.04 1.69 1.50 3ihyE1 LYS 346 HD3 0.09 -0.04 0.09 -0.04 1.68 1.78 3ihyE1 LYS 346 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 3ihyE1 LYS 346 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 3ihyE1 GLN 347 H 0.15 0.39 -0.12 -0.55 8.47 8.35 3ihyE1 GLN 347 HA 0.13 0.03 0.51 -0.75 4.36 4.27 3ihyE1 GLN 347 HB2 0.32 0.07 0.17 -0.04 2.15 2.66 3ihyE1 GLN 347 HB3 0.15 -0.03 0.02 -0.04 2.02 2.11 3ihyE1 GLN 347 HG2 0.14 -0.04 0.02 -0.04 2.40 2.48 3ihyE1 GLN 347 HG3 0.15 0.18 0.11 -0.04 2.39 2.79 3ihyE1 GLN 347 HE21 0.15 -0.03 -0.02 -0.04 6.97 7.03 3ihyE1 GLN 347 HE22 0.12 0.01 -0.02 -0.04 7.69 7.75 3ihyE1 ALA 348 H 0.21 0.66 0.04 -0.55 8.40 8.76 3ihyE1 ALA 348 HA 0.40 0.03 0.47 -0.75 4.34 4.49 3ihyE1 ALA 348 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3ihyE1 LEU 349 H 0.19 0.45 -0.33 -0.55 8.37 8.13 3ihyE1 LEU 349 HA 0.16 0.03 0.33 -0.75 4.35 4.11 3ihyE1 LEU 349 HB2 0.14 0.13 0.10 -0.04 1.64 1.96 3ihyE1 LEU 349 HB3 0.11 -0.03 0.01 -0.04 1.64 1.70 3ihyE1 LEU 349 HG 0.27 0.31 0.05 -0.04 1.64 2.23 3ihyE1 LEU 349 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.96 3ihyE1 LEU 349 HD23 0.30 -0.04 -0.10 -0.04 0.89 1.01 3ihyE1 GLU 350 H 0.11 0.34 -0.08 -0.55 8.60 8.43 3ihyE1 GLU 350 HA 0.07 0.03 0.52 -0.75 4.29 4.16 3ihyE1 GLU 350 HB2 0.09 0.12 0.26 -0.04 2.09 2.51 3ihyE1 GLU 350 HB3 0.07 -0.02 -0.00 -0.04 1.99 1.99 3ihyE1 GLU 350 HG2 0.07 -0.02 0.06 -0.04 2.34 2.40 3ihyE1 GLU 350 HG3 0.08 0.06 0.10 -0.04 2.34 2.53 3ihyE1 LEU 351 H 0.06 0.61 -0.06 -0.55 8.37 8.43 3ihyE1 LEU 351 HA -0.07 -0.01 0.42 -0.75 4.35 3.93 3ihyE1 LEU 351 HB2 0.11 0.13 0.17 -0.04 1.64 2.01 3ihyE1 LEU 351 HB3 0.03 0.00 -0.10 -0.04 1.64 1.53 3ihyE1 LEU 351 HG -0.25 -0.05 0.01 -0.04 1.64 1.31 3ihyE1 LEU 351 HD13 -0.44 -0.02 -0.12 -0.04 0.93 0.31 3ihyE1 LEU 351 HD23 -0.86 -0.00 -0.08 -0.04 0.89 -0.10 3ihyE1 LEU 352 H 0.14 0.54 -0.17 -0.55 8.37 8.33 3ihyE1 LEU 352 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 3ihyE1 LEU 352 HB2 0.04 -0.02 0.06 -0.04 1.64 1.69 3ihyE1 LEU 352 HB3 0.04 0.19 0.17 -0.04 1.64 2.00 3ihyE1 LEU 352 HG -0.25 0.05 -0.29 -0.04 1.64 1.12 3ihyE1 LEU 352 HD13 -0.94 -0.01 -0.01 -0.04 0.93 -0.07 3ihyE1 LEU 352 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 3ihyE1 GLY 353 H 0.07 0.44 -0.30 -0.55 8.43 8.09 3ihyE1 GLY 353 HA2 0.10 -0.01 0.45 -0.51 4.01 4.04 3ihyE1 GLY 353 HA3 0.07 -0.02 0.31 -0.51 4.01 3.86 3ihyE1 LYS 354 H 0.05 0.27 -0.12 -0.55 8.42 8.07 3ihyE1 LYS 354 HA 0.00 -0.02 0.49 -0.75 4.32 4.04 3ihyE1 LYS 354 HB2 -0.12 0.12 0.10 -0.04 1.87 1.92 3ihyE1 LYS 354 HB3 -0.11 -0.07 0.03 -0.04 1.79 1.59 3ihyE1 LYS 354 HG2 -0.01 0.21 -0.01 -0.04 1.46 1.61 3ihyE1 LYS 354 HG3 -0.07 -0.10 -0.03 -0.04 1.46 1.22 3ihyE1 LYS 354 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 3ihyE1 LYS 354 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 3ihyE1 LYS 354 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3ihyE1 LYS 354 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 3ihyE1 TRP 355 H 0.24 0.29 -0.34 -0.55 7.97 7.61 3ihyE1 TRP 355 HA -0.10 0.05 0.15 -0.75 4.62 3.97 3ihyE1 TRP 355 HB2 -0.13 0.11 0.11 -0.04 3.23 3.27 3ihyE1 TRP 355 HB3 -0.06 -0.00 -0.07 -0.04 3.23 3.06 3ihyE1 TRP 355 HD1 -0.05 0.20 -0.04 -0.04 7.22 7.29 3ihyE1 TRP 355 HE1 -0.07 0.32 0.04 -0.04 10.20 10.45 3ihyE1 TRP 355 HE3 -0.37 0.08 -0.26 -0.04 7.59 7.01 3ihyE1 TRP 355 HZ2 -0.11 -0.06 -0.26 -0.04 7.44 6.97 3ihyE1 TRP 355 HZ3 -1.78 -0.09 -0.13 -0.04 7.13 5.09 3ihyE1 TRP 355 HH2 -0.56 -0.06 -0.13 -0.04 7.19 6.40 3ihyE1 LYS 356 H 0.02 0.35 0.14 -0.55 8.42 8.39 3ihyE1 LYS 356 HA 0.08 0.06 0.59 -0.75 4.32 4.30 3ihyE1 LYS 356 HB2 0.18 -0.09 -0.12 -0.04 1.87 1.79 3ihyE1 LYS 356 HB3 0.10 -0.03 -0.08 -0.04 1.79 1.74 3ihyE1 LYS 356 HG2 -0.01 0.02 0.14 -0.04 1.46 1.57 3ihyE1 LYS 356 HG3 -0.04 0.09 0.17 -0.04 1.46 1.64 3ihyE1 LYS 356 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 3ihyE1 LYS 356 HD3 -0.02 -0.04 0.10 -0.04 1.68 1.68 3ihyE1 LYS 356 HE2 0.04 -0.06 0.07 -0.04 2.99 3.00 3ihyE1 LYS 356 HE3 0.04 0.05 0.00 -0.04 2.99 3.05 3ihyE1 PRO 357 HA 0.24 0.05 0.43 -0.51 4.44 4.65 3ihyE1 PRO 357 HB2 0.04 -0.04 0.01 -0.04 2.28 2.25 3ihyE1 PRO 357 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 3ihyE1 PRO 357 HG2 0.05 -0.05 0.09 -0.04 2.03 2.07 3ihyE1 PRO 357 HG3 0.11 0.17 0.10 -0.04 2.03 2.36 3ihyE1 PRO 357 HD2 0.06 -0.03 0.21 -0.04 3.68 3.88 3ihyE1 PRO 357 HD3 0.08 0.20 0.32 -0.04 3.65 4.21 3ihyE1 MET 358 H 0.16 0.10 0.14 -0.55 8.47 8.32 3ihyE1 MET 358 HA 0.05 -0.00 0.38 -0.75 4.52 4.20 3ihyE1 MET 358 HB2 0.01 -0.09 -0.02 -0.04 2.15 2.01 3ihyE1 MET 358 HB3 0.01 0.11 0.09 -0.04 2.03 2.20 3ihyE1 MET 358 HG2 0.21 0.05 0.06 -0.04 2.63 2.90 3ihyE1 MET 358 HG3 0.06 0.02 -0.06 -0.04 2.56 2.54 3ihyE1 MET 358 HE3 -0.08 0.00 -0.11 -0.04 2.10 1.87 3ihyE1 ASP 359 H 0.02 0.04 0.09 -0.55 8.40 8.00 3ihyE1 ASP 359 HA 0.01 0.16 0.34 -0.75 4.63 4.38 3ihyE1 ASP 359 HB2 0.01 -0.08 0.04 -0.04 2.71 2.64 3ihyE1 ASP 359 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 3ihyE1 VAL 360 H 0.02 0.14 0.14 -0.55 8.24 7.99 3ihyE1 VAL 360 HA -0.02 0.22 0.30 -0.75 4.13 3.88 3ihyE1 VAL 360 HB 0.05 -0.09 0.13 -0.04 2.12 2.18 3ihyE1 VAL 360 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 3ihyE1 VAL 360 HG23 0.01 0.14 -0.00 -0.04 0.95 1.06 3ihyE1 GLU 361 H 0.02 0.08 -0.13 -0.55 8.60 8.02 3ihyE1 GLU 361 HA -0.14 0.15 0.38 -0.75 4.29 3.94 3ihyE1 GLU 361 HB2 -0.22 0.03 0.11 -0.04 2.09 1.97 3ihyE1 GLU 361 HB3 -0.03 0.01 0.03 -0.04 1.99 1.95 3ihyE1 GLU 361 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.08 3ihyE1 GLU 361 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 3ihyE1 ASP 362 H -0.02 0.22 -0.60 -0.55 8.40 7.45 3ihyE1 ASP 362 HA -0.03 0.13 0.73 -0.75 4.63 4.70 3ihyE1 ASP 362 HB2 -0.01 0.11 -0.01 -0.04 2.71 2.77 3ihyE1 ASP 362 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.64 3ihyE1 SER 363 H -0.04 0.46 -0.20 -0.55 8.46 8.14 3ihyE1 SER 363 HA -0.03 0.04 0.32 -0.75 4.49 4.07 3ihyE1 SER 363 HB2 -0.06 -0.05 0.07 -0.04 3.95 3.87 3ihyE1 SER 363 HB3 -0.05 0.09 0.06 -0.04 3.93 3.99 3ihyE1 LEU 364 H -0.07 0.17 -0.37 -0.55 8.37 7.55 3ihyE1 LEU 364 HA -0.02 0.05 0.32 -0.75 4.35 3.94 3ihyE1 LEU 364 HB2 -0.09 0.10 -0.07 -0.04 1.64 1.54 3ihyE1 LEU 364 HB3 -0.06 0.01 -0.14 -0.04 1.64 1.41 3ihyE1 LEU 364 HG -0.19 -0.01 -0.01 -0.04 1.64 1.39 3ihyE1 LEU 364 HD13 -0.55 0.01 -0.00 -0.04 0.93 0.35 3ihyE1 LEU 364 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 3ihyE1 GLU 365 H -0.02 0.32 -0.49 -0.55 8.60 7.86 3ihyE1 GLU 365 HA 0.04 0.01 0.36 -0.75 4.29 3.94 3ihyE1 GLU 365 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3ihyE1 GLU 365 HB3 0.01 0.13 0.10 -0.04 1.99 2.19 3ihyE1 GLU 365 HG2 0.19 -0.01 -0.21 -0.04 2.34 2.27 3ihyE1 GLU 365 HG3 0.09 -0.05 -0.03 -0.04 2.34 2.31 3ihyE1 LEU 366 H -0.03 0.37 -0.24 -0.55 8.37 7.92 3ihyE1 LEU 366 HA -0.22 0.04 0.23 -0.75 4.35 3.64 3ihyE1 LEU 366 HB2 -0.10 0.16 0.08 -0.04 1.64 1.73 3ihyE1 LEU 366 HB3 -0.23 -0.03 -0.02 -0.04 1.64 1.32 3ihyE1 LEU 366 HG -0.63 -0.05 -0.05 -0.04 1.64 0.87 3ihyE1 LEU 366 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.55 3ihyE1 LEU 366 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 3ihyE1 LEU 367 H 0.04 0.36 -0.55 -0.55 8.37 7.68 3ihyE1 LEU 367 HA 0.07 0.17 0.86 -0.75 4.35 4.69 3ihyE1 LEU 367 HB2 0.07 0.07 0.01 -0.04 1.64 1.75 3ihyE1 LEU 367 HB3 0.10 -0.06 0.10 -0.04 1.64 1.74 3ihyE1 LEU 367 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 3ihyE1 LEU 367 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 3ihyE1 LEU 367 HD23 0.00 0.03 -0.06 -0.04 0.89 0.83 3ihyE1 SER 368 H 0.11 0.33 -0.12 -0.55 8.46 8.24 3ihyE1 SER 368 HA -0.00 0.11 0.62 -0.75 4.49 4.46 3ihyE1 SER 368 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 3ihyE1 SER 368 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 3ihyE1 SER 369 H -0.56 0.14 0.11 -0.55 8.46 7.60 3ihyE1 SER 369 HA -0.83 0.17 0.29 -0.75 4.49 3.37 3ihyE1 SER 369 HB2 -0.38 0.00 0.02 -0.04 3.95 3.56 3ihyE1 SER 369 HB3 -0.85 0.02 0.08 -0.04 3.93 3.14 3ihyE1 HIS 370 H -0.06 0.03 -0.36 -0.55 8.41 7.48 3ihyE1 HIS 370 HA -0.23 0.03 0.31 -0.75 4.63 3.99 3ihyE1 HIS 370 HB2 -0.38 0.04 -0.04 -0.04 3.26 2.85 3ihyE1 HIS 370 HB3 -0.52 0.02 0.02 -0.04 3.20 2.68 3ihyE1 HIS 370 HD2 -0.15 -0.00 0.02 -0.04 6.97 6.79 3ihyE1 HIS 370 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.64 3ihyE1 TYR 371 H -0.04 0.45 -0.56 -0.55 8.29 7.60 3ihyE1 TYR 371 HA -0.19 0.06 0.98 -0.75 4.56 4.65 3ihyE1 TYR 371 HB2 -0.11 0.24 0.00 -0.04 3.06 3.15 3ihyE1 TYR 371 HB3 -0.23 -0.15 -0.06 -0.04 2.98 2.50 3ihyE1 TYR 371 HD2 -0.15 -0.01 -0.07 -0.04 7.15 6.88 3ihyE1 TYR 371 HE2 0.07 0.05 -0.27 -0.04 6.85 6.66 3ihyE1 THR 372 H -0.19 0.05 0.15 -0.55 8.28 7.75 3ihyE1 THR 372 HA -0.07 0.37 0.93 -0.75 4.39 4.86 3ihyE1 THR 372 HB -0.09 -0.05 0.09 -0.04 4.32 4.23 3ihyE1 THR 372 HG23 -0.08 0.04 -0.09 -0.04 1.22 1.06 3ihyE1 ASN 373 H -0.42 0.05 0.06 -0.55 8.53 7.67 3ihyE1 ASN 373 HA -0.23 0.13 0.42 -0.75 4.76 4.33 3ihyE1 ASN 373 HB2 -1.13 0.06 0.14 -0.04 2.88 1.91 3ihyE1 ASN 373 HB3 -0.67 -0.04 0.14 -0.04 2.79 2.18 3ihyE1 ASN 373 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 3ihyE1 ASN 373 HD22 -0.11 0.05 0.05 -0.04 7.74 7.68 3ihyE1 PRO 374 HA -0.05 0.10 0.37 -0.51 4.44 4.34 3ihyE1 PRO 374 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.31 3ihyE1 PRO 374 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 3ihyE1 PRO 374 HG2 -0.02 0.02 0.12 -0.04 2.03 2.11 3ihyE1 PRO 374 HG3 -0.03 0.07 0.14 -0.04 2.03 2.17 3ihyE1 PRO 374 HD2 -0.06 0.02 0.23 -0.04 3.68 3.83 3ihyE1 PRO 374 HD3 -0.08 0.33 0.31 -0.04 3.65 4.16 3ihyE1 THR 375 H -0.05 0.11 -0.18 -0.55 8.28 7.60 3ihyE1 THR 375 HA 0.00 0.09 0.19 -0.75 4.39 3.91 3ihyE1 THR 375 HB 0.01 -0.01 0.01 -0.04 4.32 4.28 3ihyE1 THR 375 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 3ihyE1 VAL 376 H -0.17 0.12 -0.38 -0.55 8.24 7.25 3ihyE1 VAL 376 HA -0.10 0.07 0.34 -0.75 4.13 3.68 3ihyE1 VAL 376 HB -0.36 0.07 0.10 -0.04 2.12 1.89 3ihyE1 VAL 376 HG13 -0.49 0.03 -0.10 -0.04 0.97 0.37 3ihyE1 VAL 376 HG23 -0.35 -0.02 -0.01 -0.04 0.95 0.53 3ihyE1 ARG 377 H -0.12 0.48 -0.09 -0.55 8.46 8.18 3ihyE1 ARG 377 HA -0.07 0.14 0.31 -0.75 4.34 3.96 3ihyE1 ARG 377 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.85 3ihyE1 ARG 377 HB3 -0.02 -0.07 0.04 -0.04 1.80 1.71 3ihyE1 ARG 377 HG2 -0.04 0.22 -0.01 -0.04 1.67 1.80 3ihyE1 ARG 377 HG3 -0.09 0.02 -0.18 -0.04 1.67 1.39 3ihyE1 ARG 377 HD2 -0.01 0.20 -0.07 -0.04 3.22 3.30 3ihyE1 ARG 377 HD3 -0.02 -0.17 -0.07 -0.04 3.22 2.92 3ihyE1 ARG 378 H -0.03 0.49 -0.26 -0.55 8.46 8.12 3ihyE1 ARG 378 HA -0.04 0.05 0.50 -0.75 4.34 4.11 3ihyE1 ARG 378 HB2 0.00 0.09 0.08 -0.04 1.90 2.03 3ihyE1 ARG 378 HB3 0.00 0.00 -0.06 -0.04 1.80 1.70 3ihyE1 ARG 378 HG2 -0.01 0.16 -0.11 -0.04 1.67 1.67 3ihyE1 ARG 378 HG3 -0.01 -0.12 -0.05 -0.04 1.67 1.45 3ihyE1 ARG 378 HD2 -0.00 -0.06 -0.15 -0.04 3.22 2.97 3ihyE1 ARG 378 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 3ihyE1 TYR 379 H 0.09 0.48 -0.18 -0.55 8.29 8.12 3ihyE1 TYR 379 HA -0.05 0.01 0.41 -0.75 4.56 4.17 3ihyE1 TYR 379 HB2 -0.05 0.02 0.12 -0.04 3.06 3.11 3ihyE1 TYR 379 HB3 -0.10 0.20 0.20 -0.04 2.98 3.23 3ihyE1 TYR 379 HD2 -0.06 -0.00 -0.12 -0.04 7.15 6.93 3ihyE1 TYR 379 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 3ihyE1 ALA 380 H 0.01 0.43 -0.35 -0.55 8.40 7.94 3ihyE1 ALA 380 HA -0.10 -0.03 0.33 -0.75 4.34 3.78 3ihyE1 ALA 380 HB3 -0.06 0.09 0.01 -0.04 1.41 1.40 3ihyE1 VAL 381 H -0.13 0.41 -0.16 -0.55 8.24 7.81 3ihyE1 VAL 381 HA -0.40 -0.04 0.32 -0.75 4.13 3.26 3ihyE1 VAL 381 HB -0.16 0.22 0.14 -0.04 2.12 2.27 3ihyE1 VAL 381 HG13 -0.51 -0.02 -0.24 -0.04 0.97 0.16 3ihyE1 VAL 381 HG23 -0.09 0.00 -0.09 -0.04 0.95 0.74 3ihyE1 ALA 382 H -0.20 0.62 -0.06 -0.55 8.40 8.21 3ihyE1 ALA 382 HA -0.18 -0.04 0.43 -0.75 4.34 3.80 3ihyE1 ALA 382 HB3 -0.21 0.07 0.10 -0.04 1.41 1.32 3ihyE1 ARG 383 H -0.32 0.45 -0.29 -0.55 8.46 7.74 3ihyE1 ARG 383 HA -0.19 0.05 0.53 -0.75 4.34 3.98 3ihyE1 ARG 383 HB2 -0.18 0.05 0.10 -0.04 1.90 1.83 3ihyE1 ARG 383 HB3 -0.13 -0.05 -0.00 -0.04 1.80 1.58 3ihyE1 ARG 383 HG2 -0.69 0.27 -0.01 -0.04 1.67 1.20 3ihyE1 ARG 383 HG3 -0.23 -0.10 -0.04 -0.04 1.67 1.26 3ihyE1 ARG 383 HD2 -0.42 -0.03 -0.18 -0.04 3.22 2.55 3ihyE1 ARG 383 HD3 -0.64 -0.03 -0.04 -0.04 3.22 2.47 3ihyE1 LEU 384 H -0.25 0.58 -0.06 -0.55 8.37 8.09 3ihyE1 LEU 384 HA -0.04 -0.08 0.41 -0.75 4.35 3.88 3ihyE1 LEU 384 HB2 -0.46 0.11 0.20 -0.04 1.64 1.45 3ihyE1 LEU 384 HB3 -0.31 -0.07 -0.06 -0.04 1.64 1.16 3ihyE1 LEU 384 HG -0.08 0.08 -0.09 -0.04 1.64 1.51 3ihyE1 LEU 384 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 3ihyE1 LEU 384 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.87 3ihyE1 ARG 385 H -0.30 0.63 -0.19 -0.55 8.46 8.05 3ihyE1 ARG 385 HA 0.23 -0.01 0.36 -0.75 4.34 4.18 3ihyE1 ARG 385 HB2 -0.08 0.23 0.04 -0.04 1.90 2.04 3ihyE1 ARG 385 HB3 0.04 -0.07 -0.00 -0.04 1.80 1.72 3ihyE1 ARG 385 HG2 0.10 -0.07 -0.05 -0.04 1.67 1.61 3ihyE1 ARG 385 HG3 -0.25 0.09 -0.15 -0.04 1.67 1.33 3ihyE1 ARG 385 HD2 0.10 -0.03 -0.03 -0.04 3.22 3.23 3ihyE1 ARG 385 HD3 0.16 -0.05 -0.07 -0.04 3.22 3.22 3ihyE1 GLN 386 H -0.04 0.41 -0.47 -0.55 8.47 7.83 3ihyE1 GLN 386 HA 0.02 0.07 0.70 -0.75 4.36 4.39 3ihyE1 GLN 386 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 3ihyE1 GLN 386 HB3 0.00 -0.12 0.08 -0.04 2.02 1.94 3ihyE1 GLN 386 HG2 -0.06 0.20 0.10 -0.04 2.40 2.61 3ihyE1 GLN 386 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.29 3ihyE1 GLN 386 HE21 -0.02 -0.07 -0.07 -0.04 6.97 6.77 3ihyE1 GLN 386 HE22 -0.06 0.23 -0.01 -0.04 7.69 7.80 3ihyE1 ALA 387 H 0.06 0.50 -0.15 -0.55 8.40 8.26 3ihyE1 ALA 387 HA 0.05 -0.10 0.44 -0.75 4.34 3.97 3ihyE1 ALA 387 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 3ihyE1 ASP 388 H 0.01 -0.01 0.19 -0.55 8.40 8.04 3ihyE1 ASP 388 HA 0.01 0.29 0.68 -0.75 4.63 4.86 3ihyE1 ASP 388 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.80 3ihyE1 ASP 388 HB3 0.00 0.16 0.14 -0.04 2.70 2.96 3ihyE1 ASP 389 H -0.02 0.19 0.15 -0.55 8.40 8.18 3ihyE1 ASP 389 HA -0.05 0.16 0.25 -0.75 4.63 4.25 3ihyE1 ASP 389 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.77 3ihyE1 ASP 389 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.57 3ihyE1 GLU 390 H -0.05 0.07 -0.16 -0.55 8.60 7.92 3ihyE1 GLU 390 HA -0.08 0.10 0.40 -0.75 4.29 3.96 3ihyE1 GLU 390 HB2 -0.05 0.02 0.09 -0.04 2.09 2.11 3ihyE1 GLU 390 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.92 3ihyE1 GLU 390 HG2 -0.08 0.03 -0.20 -0.04 2.34 2.05 3ihyE1 GLU 390 HG3 -0.06 0.02 0.01 -0.04 2.34 2.26 3ihyE1 ASP 391 H -0.11 0.06 -0.17 -0.55 8.40 7.63 3ihyE1 ASP 391 HA -0.35 0.10 0.55 -0.75 4.63 4.18 3ihyE1 ASP 391 HB2 -0.09 0.01 0.10 -0.04 2.71 2.69 3ihyE1 ASP 391 HB3 -0.21 0.04 0.00 -0.04 2.70 2.48 3ihyE1 LEU 392 H -0.16 0.48 -0.26 -0.55 8.37 7.88 3ihyE1 LEU 392 HA -0.16 0.04 0.30 -0.75 4.35 3.78 3ihyE1 LEU 392 HB2 -0.01 0.16 -0.08 -0.04 1.64 1.68 3ihyE1 LEU 392 HB3 -0.07 0.03 -0.02 -0.04 1.64 1.54 3ihyE1 LEU 392 HG -0.01 -0.07 -0.15 -0.04 1.64 1.38 3ihyE1 LEU 392 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 3ihyE1 LEU 392 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.62 3ihyE1 LEU 393 H -0.17 0.42 -0.37 -0.55 8.37 7.70 3ihyE1 LEU 393 HA -0.09 0.02 0.45 -0.75 4.35 3.98 3ihyE1 LEU 393 HB2 -0.11 0.04 0.10 -0.04 1.64 1.63 3ihyE1 LEU 393 HB3 -0.15 0.17 0.10 -0.04 1.64 1.71 3ihyE1 LEU 393 HG -0.28 0.02 -0.10 -0.04 1.64 1.24 3ihyE1 LEU 393 HD13 -0.34 -0.02 0.04 -0.04 0.93 0.56 3ihyE1 LEU 393 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 3ihyE1 MET 394 H -0.34 0.36 -0.34 -0.55 8.47 7.60 3ihyE1 MET 394 HA -0.11 0.08 0.49 -0.75 4.52 4.23 3ihyE1 MET 394 HB2 -0.45 0.13 0.05 -0.04 2.15 1.84 3ihyE1 MET 394 HB3 -0.02 -0.04 0.07 -0.04 2.03 2.00 3ihyE1 MET 394 HG2 -0.12 -0.02 -0.00 -0.04 2.63 2.44 3ihyE1 MET 394 HG3 -0.21 0.22 0.11 -0.04 2.56 2.63 3ihyE1 MET 394 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.98 3ihyE1 TYR 395 H -0.23 0.34 -0.37 -0.55 8.29 7.48 3ihyE1 TYR 395 HA -0.03 0.17 0.84 -0.75 4.56 4.78 3ihyE1 TYR 395 HB2 0.02 0.08 -0.04 -0.04 3.06 3.08 3ihyE1 TYR 395 HB3 0.00 -0.05 0.09 -0.04 2.98 2.98 3ihyE1 TYR 395 HD2 -0.00 0.05 -0.31 -0.04 7.15 6.85 3ihyE1 TYR 395 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3ihyE1 LEU 396 H 0.03 0.27 -0.38 -0.55 8.37 7.75 3ihyE1 LEU 396 HA 0.10 0.05 0.17 -0.75 4.35 3.91 3ihyE1 LEU 396 HB2 0.05 0.14 0.12 -0.04 1.64 1.90 3ihyE1 LEU 396 HB3 0.18 0.05 0.11 -0.04 1.64 1.94 3ihyE1 LEU 396 HG 0.33 -0.02 -0.30 -0.04 1.64 1.61 3ihyE1 LEU 396 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 3ihyE1 LEU 396 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 3ihyE1 LEU 397 H -0.01 0.20 -0.17 -0.55 8.37 7.85 3ihyE1 LEU 397 HA -0.61 0.06 0.36 -0.75 4.35 3.41 3ihyE1 LEU 397 HB2 -0.45 0.04 0.06 -0.04 1.64 1.25 3ihyE1 LEU 397 HB3 -0.20 0.01 -0.03 -0.04 1.64 1.38 3ihyE1 LEU 397 HG -0.31 0.01 -0.19 -0.04 1.64 1.11 3ihyE1 LEU 397 HD13 -0.84 -0.00 0.00 -0.04 0.93 0.04 3ihyE1 LEU 397 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 3ihyE1 GLN 398 H -0.04 0.18 -0.35 -0.55 8.47 7.72 3ihyE1 GLN 398 HA -0.05 0.08 0.45 -0.75 4.36 4.08 3ihyE1 GLN 398 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 3ihyE1 GLN 398 HB3 0.00 0.00 -0.05 -0.04 2.02 1.94 3ihyE1 GLN 398 HG2 -0.08 0.03 0.10 -0.04 2.40 2.41 3ihyE1 GLN 398 HG3 -0.10 0.02 -0.01 -0.04 2.39 2.26 3ihyE1 GLN 398 HE21 -0.16 -0.00 -0.05 -0.04 6.97 6.72 3ihyE1 GLN 398 HE22 -0.22 0.04 -0.08 -0.04 7.69 7.39 3ihyE1 LEU 399 H 0.06 0.61 0.00 -0.55 8.37 8.49 3ihyE1 LEU 399 HA 0.08 0.02 0.53 -0.75 4.35 4.22 3ihyE1 LEU 399 HB2 0.10 0.10 0.09 -0.04 1.64 1.89 3ihyE1 LEU 399 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 3ihyE1 LEU 399 HG 0.13 0.08 -0.01 -0.04 1.64 1.81 3ihyE1 LEU 399 HD13 0.20 -0.01 -0.13 -0.04 0.93 0.95 3ihyE1 LEU 399 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 3ihyE1 VAL 400 H 0.03 0.63 -0.24 -0.55 8.24 8.11 3ihyE1 VAL 400 HA 0.09 -0.01 0.37 -0.75 4.13 3.83 3ihyE1 VAL 400 HB -0.02 0.15 0.09 -0.04 2.12 2.29 3ihyE1 VAL 400 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 3ihyE1 VAL 400 HG23 0.17 0.05 -0.05 -0.04 0.95 1.09 3ihyE1 GLN 401 H -0.00 0.28 -0.27 -0.55 8.47 7.93 3ihyE1 GLN 401 HA 0.06 -0.02 0.50 -0.75 4.36 4.15 3ihyE1 GLN 401 HB2 0.01 0.17 0.20 -0.04 2.15 2.49 3ihyE1 GLN 401 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 3ihyE1 GLN 401 HG2 -0.06 0.13 0.11 -0.04 2.40 2.54 3ihyE1 GLN 401 HG3 -0.04 -0.07 0.02 -0.04 2.39 2.26 3ihyE1 GLN 401 HE21 -0.08 -0.07 -0.02 -0.04 6.97 6.76 3ihyE1 GLN 401 HE22 -0.09 0.05 -0.04 -0.04 7.69 7.56 3ihyE1 ALA 402 H 0.05 0.57 -0.06 -0.55 8.40 8.41 3ihyE1 ALA 402 HA 0.09 0.03 0.37 -0.75 4.34 4.08 3ihyE1 ALA 402 HB3 0.12 0.03 0.12 -0.04 1.41 1.63 3ihyE1 LEU 403 H 0.02 0.42 -0.55 -0.55 8.37 7.71 3ihyE1 LEU 403 HA -0.00 -0.09 0.31 -0.75 4.35 3.81 3ihyE1 LEU 403 HB2 -0.02 0.29 0.05 -0.04 1.64 1.92 3ihyE1 LEU 403 HB3 -0.16 -0.11 -0.01 -0.04 1.64 1.32 3ihyE1 LEU 403 HG 0.04 0.13 -0.01 -0.04 1.64 1.77 3ihyE1 LEU 403 HD13 0.08 0.02 0.00 -0.04 0.93 0.99 3ihyE1 LEU 403 HD23 -0.00 -0.05 -0.06 -0.04 0.89 0.74 3ihyE1 LYS 404 H -0.25 0.60 -0.34 -0.55 8.42 7.88 3ihyE1 LYS 404 HA 0.02 -0.03 0.46 -0.75 4.32 4.01 3ihyE1 LYS 404 HB2 -0.89 0.11 0.02 -0.04 1.87 1.07 3ihyE1 LYS 404 HB3 -0.21 -0.08 0.06 -0.04 1.79 1.52 3ihyE1 LYS 404 HG2 0.03 -0.11 0.06 -0.04 1.46 1.40 3ihyE1 LYS 404 HG3 -0.01 0.10 0.11 -0.04 1.46 1.61 3ihyE1 LYS 404 HD2 -0.15 0.10 0.01 -0.04 1.69 1.61 3ihyE1 LYS 404 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 3ihyE1 LYS 404 HE2 0.12 -0.07 0.01 -0.04 2.99 3.01 3ihyE1 LYS 404 HE3 0.10 -0.02 0.02 -0.04 2.99 3.05 3ihyE1 TYR 405 H -0.24 0.57 -0.28 -0.55 8.29 7.79 3ihyE1 TYR 405 HA -0.06 0.11 0.84 -0.75 4.56 4.71 3ihyE1 TYR 405 HB2 0.01 0.14 -0.01 -0.04 3.06 3.16 3ihyE1 TYR 405 HB3 -0.02 0.01 0.06 -0.04 2.98 3.00 3ihyE1 TYR 405 HD2 0.01 0.25 -0.01 -0.04 7.15 7.35 3ihyE1 TYR 405 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 3ihyE1 GLU 406 H 0.08 0.38 -0.27 -0.55 8.60 8.25 3ihyE1 GLU 406 HA 0.04 0.13 0.63 -0.75 4.29 4.34 3ihyE1 GLU 406 HB2 0.07 0.28 0.14 -0.04 2.09 2.55 3ihyE1 GLU 406 HB3 0.06 -0.19 0.12 -0.04 1.99 1.94 3ihyE1 GLU 406 HG2 0.07 0.18 -0.13 -0.04 2.34 2.42 3ihyE1 GLU 406 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.28 3ihyE1 ASN 407 H 0.04 0.07 0.13 -0.55 8.53 8.23 3ihyE1 ASN 407 HA -0.04 0.20 0.68 -0.75 4.76 4.85 3ihyE1 ASN 407 HB2 -0.00 0.13 0.12 -0.04 2.88 3.08 3ihyE1 ASN 407 HB3 0.03 -0.08 0.18 -0.04 2.79 2.88 3ihyE1 ASN 407 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 3ihyE1 ASN 407 HD22 -0.02 0.09 0.03 -0.04 7.74 7.80 3ihyE1 PHE 408 H 0.06 0.28 0.20 -0.55 8.34 8.33 3ihyE1 PHE 408 HA -0.06 0.10 0.28 -0.75 4.62 4.19 3ihyE1 PHE 408 HB2 -0.03 -0.06 0.18 -0.04 3.15 3.20 3ihyE1 PHE 408 HB3 -0.04 0.03 0.03 -0.04 3.06 3.04 3ihyE1 PHE 408 HD2 -0.06 -0.10 -0.12 -0.04 7.28 6.96 3ihyE1 PHE 408 HE2 -0.09 0.00 -0.09 -0.04 7.38 7.16 3ihyE1 PHE 408 HZ -0.11 0.03 0.07 -0.04 7.32 7.27 3ihyE1 ASP 409 H 0.11 0.12 -0.01 -0.55 8.40 8.07 3ihyE1 ASP 409 HA 0.05 0.08 0.36 -0.75 4.63 4.37 3ihyE1 ASP 409 HB2 0.03 -0.07 0.03 -0.04 2.71 2.66 3ihyE1 ASP 409 HB3 0.03 0.06 -0.10 -0.04 2.70 2.65 3ihyE1 ASP 410 H 0.05 0.08 -0.44 -0.55 8.40 7.54 3ihyE1 ASP 410 HA 0.02 0.07 0.34 -0.75 4.63 4.31 3ihyE1 ASP 410 HB2 0.04 0.13 0.14 -0.04 2.71 2.97 3ihyE1 ASP 410 HB3 0.02 0.01 -0.07 -0.04 2.70 2.62 3ihyE1 ILE 411 H 0.04 0.50 0.01 -0.55 8.25 8.26 3ihyE1 ILE 411 HA 0.01 -0.06 0.36 -0.75 4.18 3.74 3ihyE1 ILE 411 HB -0.01 0.18 0.18 -0.04 1.89 2.21 3ihyE1 ILE 411 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.37 3ihyE1 ILE 411 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 3ihyE1 ILE 411 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 3ihyE1 ILE 411 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.69 3ihyE1 LYS 412 H 0.01 0.45 -0.22 -0.55 8.42 8.11 3ihyE1 LYS 412 HA -0.01 0.11 0.39 -0.75 4.32 4.05 3ihyE1 LYS 412 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 3ihyE1 LYS 412 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 3ihyE1 LYS 412 HG2 0.00 0.00 -0.28 -0.04 1.46 1.14 3ihyE1 LYS 412 HG3 -0.01 0.01 0.00 -0.04 1.46 1.43 3ihyE1 LYS 412 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 3ihyE1 LYS 412 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.58 3ihyE1 LYS 412 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 3ihyE1 LYS 412 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 3ihyE1 ASN 413 H 0.01 0.53 -0.09 -0.55 8.53 8.44 3ihyE1 ASN 413 HA 0.01 -0.01 0.32 -0.75 4.76 4.33 3ihyE1 ASN 413 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 3ihyE1 ASN 413 HB3 0.01 -0.07 0.12 -0.04 2.79 2.81 3ihyE1 ASN 413 HD21 0.02 -0.10 -0.04 -0.04 7.03 6.86 3ihyE1 ASN 413 HD22 0.02 -0.06 -0.10 -0.04 7.74 7.55 3ihyE1 GLY 414 H 0.01 0.37 -0.61 -0.55 8.43 7.66 3ihyE1 GLY 414 HA2 0.01 0.03 0.65 -0.51 4.01 4.20 3ihyE1 GLY 414 HA3 0.01 -0.01 0.32 -0.51 4.01 3.81 3ihyE1 LEU 415 H 0.01 0.72 -0.27 -0.55 8.37 8.27 3ihyE1 LEU 415 HA 0.00 0.03 0.15 -0.75 4.35 3.77 3ihyE1 LEU 415 HB2 0.01 0.00 -0.29 -0.04 1.64 1.32 3ihyE1 LEU 415 HB3 0.01 0.20 -0.17 -0.04 1.64 1.64 3ihyE1 LEU 415 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 3ihyE1 LEU 415 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3ihyE1 LEU 415 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3ihyE1 GLN 473 HA 0.03 -0.13 0.21 -0.75 4.36 3.72 3ihyE1 GLN 473 HB2 0.03 0.02 0.01 -0.04 2.15 2.16 3ihyE1 GLN 473 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 3ihyE1 GLN 473 HG2 0.11 -0.01 -0.20 -0.04 2.40 2.25 3ihyE1 GLN 473 HG3 0.07 -0.01 -0.08 -0.04 2.39 2.32 3ihyE1 GLN 473 HE21 0.12 0.04 -0.08 -0.04 6.97 7.00 3ihyE1 GLN 473 HE22 0.08 -0.01 -0.11 -0.04 7.69 7.60 3ihyE1 ASP 474 H 0.04 0.04 0.10 -0.55 8.40 8.03 3ihyE1 ASP 474 HA 0.01 0.26 0.67 -0.75 4.63 4.82 3ihyE1 ASP 474 HB2 0.02 -0.02 0.15 -0.04 2.71 2.83 3ihyE1 ASP 474 HB3 0.02 0.09 0.06 -0.04 2.70 2.84 3ihyE1 LEU 475 H 0.04 0.20 0.12 -0.55 8.37 8.18 3ihyE1 LEU 475 HA 0.12 0.12 0.24 -0.75 4.35 4.07 3ihyE1 LEU 475 HB2 0.05 0.10 0.08 -0.04 1.64 1.82 3ihyE1 LEU 475 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 3ihyE1 LEU 475 HG 0.10 -0.02 -0.23 -0.04 1.64 1.44 3ihyE1 LEU 475 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 3ihyE1 LEU 475 HD23 0.07 0.04 -0.12 -0.04 0.89 0.85 3ihyE1 CYS 476 H 0.05 0.04 -0.20 -0.55 8.50 7.84 3ihyE1 CYS 476 HA 0.02 0.12 0.30 -0.75 4.58 4.26 3ihyE1 CYS 476 HB2 0.01 0.05 0.07 -0.04 2.97 3.05 3ihyE1 CYS 476 HB3 0.02 -0.10 0.08 -0.04 2.97 2.93 3ihyE1 THR 477 H 0.05 0.02 -0.17 -0.55 8.28 7.63 3ihyE1 THR 477 HA 0.03 0.08 0.32 -0.75 4.39 4.07 3ihyE1 THR 477 HB 0.07 0.03 -0.00 -0.04 4.32 4.38 3ihyE1 THR 477 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 3ihyE1 PHE 478 H 0.19 0.58 -0.34 -0.55 8.34 8.21 3ihyE1 PHE 478 HA -0.01 0.01 0.26 -0.75 4.62 4.14 3ihyE1 PHE 478 HB2 -0.01 0.02 -0.11 -0.04 3.15 3.01 3ihyE1 PHE 478 HB3 -0.01 0.10 0.04 -0.04 3.06 3.15 3ihyE1 PHE 478 HD2 -0.00 -0.00 -0.11 -0.04 7.28 7.13 3ihyE1 PHE 478 HE2 0.00 0.00 -0.13 -0.04 7.38 7.21 3ihyE1 PHE 478 HZ 0.00 0.12 -0.30 -0.04 7.32 7.10 3ihyE1 LEU 479 H 0.07 0.68 -0.12 -0.55 8.37 8.45 3ihyE1 LEU 479 HA -0.41 -0.00 0.26 -0.75 4.35 3.44 3ihyE1 LEU 479 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 3ihyE1 LEU 479 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.36 3ihyE1 LEU 479 HG 0.17 0.08 -0.03 -0.04 1.64 1.82 3ihyE1 LEU 479 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 3ihyE1 LEU 479 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3ihyE1 ILE 480 H -0.10 0.58 -0.12 -0.55 8.25 8.06 3ihyE1 ILE 480 HA -0.27 -0.01 0.33 -0.75 4.18 3.47 3ihyE1 ILE 480 HB -0.02 0.09 0.11 -0.04 1.89 2.02 3ihyE1 ILE 480 HG12 -0.13 -0.05 -0.04 -0.04 1.49 1.23 3ihyE1 ILE 480 HG13 -0.13 0.01 0.02 -0.04 1.21 1.07 3ihyE1 ILE 480 HG23 0.12 0.00 -0.21 -0.04 0.93 0.80 3ihyE1 ILE 480 HD13 0.03 0.01 -0.24 -0.04 0.88 0.64 3ihyE1 SER 481 H -0.06 0.76 -0.13 -0.55 8.46 8.49 3ihyE1 SER 481 HA -0.01 -0.03 0.29 -0.75 4.49 3.99 3ihyE1 SER 481 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 3ihyE1 SER 481 HB3 -0.05 0.15 0.14 -0.04 3.93 4.13 3ihyE1 ARG 482 H -0.29 0.62 -0.19 -0.55 8.46 8.05 3ihyE1 ARG 482 HA -0.12 -0.01 0.45 -0.75 4.34 3.91 3ihyE1 ARG 482 HB2 -0.42 0.15 0.06 -0.04 1.90 1.65 3ihyE1 ARG 482 HB3 -0.21 -0.13 -0.06 -0.04 1.80 1.36 3ihyE1 ARG 482 HG2 -0.52 0.10 0.00 -0.04 1.67 1.21 3ihyE1 ARG 482 HG3 -0.67 -0.01 -0.08 -0.04 1.67 0.87 3ihyE1 ARG 482 HD2 -0.10 -0.09 -0.00 -0.04 3.22 2.98 3ihyE1 ARG 482 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.04 3ihyE1 ALA 483 H -0.15 0.60 -0.21 -0.55 8.40 8.09 3ihyE1 ALA 483 HA -0.03 -0.10 0.37 -0.75 4.34 3.83 3ihyE1 ALA 483 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 3ihyE1 CYS 484 H 0.04 0.56 -0.21 -0.55 8.50 8.33 3ihyE1 CYS 484 HA 0.07 0.00 0.34 -0.75 4.58 4.24 3ihyE1 CYS 484 HB2 0.02 0.21 0.03 -0.04 2.97 3.18 3ihyE1 CYS 484 HB3 0.02 -0.11 0.01 -0.04 2.97 2.85 3ihyE1 LYS 485 H -0.01 0.40 -0.50 -0.55 8.42 7.75 3ihyE1 LYS 485 HA -0.00 0.10 0.80 -0.75 4.32 4.46 3ihyE1 LYS 485 HB2 -0.02 0.09 0.06 -0.04 1.87 1.96 3ihyE1 LYS 485 HB3 -0.01 -0.10 0.16 -0.04 1.79 1.80 3ihyE1 LYS 485 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.29 3ihyE1 LYS 485 HG3 -0.01 0.24 -0.02 -0.04 1.46 1.62 3ihyE1 LYS 485 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 3ihyE1 LYS 485 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3ihyE1 LYS 485 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3ihyE1 LYS 485 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3ihyE1 ASN 486 H 0.01 0.54 -0.36 -0.55 8.53 8.17 3ihyE1 ASN 486 HA -0.00 0.05 0.77 -0.75 4.76 4.82 3ihyE1 ASN 486 HB2 -0.02 0.13 -0.20 -0.04 2.88 2.76 3ihyE1 ASN 486 HB3 -0.02 0.06 0.10 -0.04 2.79 2.90 3ihyE1 ASN 486 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 3ihyE1 ASN 486 HD22 -0.02 0.10 0.02 -0.04 7.74 7.80 3ihyE1 SER 487 H -0.00 0.18 0.09 -0.55 8.46 8.19 3ihyE1 SER 487 HA 0.01 0.18 0.33 -0.75 4.49 4.25 3ihyE1 SER 487 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 3ihyE1 SER 487 HB3 -0.02 0.07 0.06 -0.04 3.93 4.00 3ihyE1 THR 488 H 0.02 0.08 -0.09 -0.55 8.28 7.74 3ihyE1 THR 488 HA 0.06 0.11 0.46 -0.75 4.39 4.26 3ihyE1 THR 488 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 3ihyE1 THR 488 HG23 0.18 0.02 -0.12 -0.04 1.22 1.25 3ihyE1 LEU 489 H 0.03 0.08 -0.23 -0.55 8.37 7.71 3ihyE1 LEU 489 HA 0.06 0.02 0.37 -0.75 4.35 4.06 3ihyE1 LEU 489 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 3ihyE1 LEU 489 HB3 -0.03 0.09 -0.13 -0.04 1.64 1.53 3ihyE1 LEU 489 HG -0.03 -0.06 -0.03 -0.04 1.64 1.48 3ihyE1 LEU 489 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.71 3ihyE1 LEU 489 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 3ihyE1 ALA 490 H 0.06 0.55 -0.16 -0.55 8.40 8.30 3ihyE1 ALA 490 HA 0.18 -0.01 0.29 -0.75 4.34 4.05 3ihyE1 ALA 490 HB3 0.14 0.12 0.07 -0.04 1.41 1.70 3ihyE1 ASN 491 H 0.05 0.39 -0.36 -0.55 8.53 8.06 3ihyE1 ASN 491 HA 0.00 0.04 0.43 -0.75 4.76 4.48 3ihyE1 ASN 491 HB2 -0.03 0.16 0.22 -0.04 2.88 3.19 3ihyE1 ASN 491 HB3 -0.16 0.00 0.14 -0.04 2.79 2.73 3ihyE1 ASN 491 HD21 0.13 -0.04 -0.07 -0.04 7.03 7.01 3ihyE1 ASN 491 HD22 -0.12 0.03 -0.15 -0.04 7.74 7.46 3ihyE1 TYR 492 H 0.13 0.51 0.06 -0.55 8.29 8.44 3ihyE1 TYR 492 HA -0.21 0.02 0.49 -0.75 4.56 4.10 3ihyE1 TYR 492 HB2 -0.13 0.07 0.14 -0.04 3.06 3.10 3ihyE1 TYR 492 HB3 -0.57 -0.05 0.01 -0.04 2.98 2.34 3ihyE1 TYR 492 HD2 -0.21 0.06 0.03 -0.04 7.15 6.99 3ihyE1 TYR 492 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.73 3ihyE1 LEU 493 H 0.05 0.69 -0.25 -0.55 8.37 8.32 3ihyE1 LEU 493 HA 0.03 -0.04 0.25 -0.75 4.35 3.84 3ihyE1 LEU 493 HB2 -0.11 -0.03 -0.01 -0.04 1.64 1.45 3ihyE1 LEU 493 HB3 -0.14 0.11 0.05 -0.04 1.64 1.62 3ihyE1 LEU 493 HG -0.45 0.02 -0.32 -0.04 1.64 0.85 3ihyE1 LEU 493 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.70 3ihyE1 LEU 493 HD23 -0.85 0.01 -0.18 -0.04 0.89 -0.18 3ihyE1 TYR 494 H 0.16 0.46 -0.35 -0.55 8.29 8.02 3ihyE1 TYR 494 HA 0.07 -0.01 0.35 -0.75 4.56 4.20 3ihyE1 TYR 494 HB2 0.07 0.06 0.14 -0.04 3.06 3.29 3ihyE1 TYR 494 HB3 -0.25 0.17 0.27 -0.04 2.98 3.13 3ihyE1 TYR 494 HD2 -0.93 0.01 -0.06 -0.04 7.15 6.14 3ihyE1 TYR 494 HE2 -1.04 -0.01 -0.05 -0.04 6.85 5.71 3ihyE1 TRP 495 H 0.09 0.60 0.06 -0.55 7.97 8.17 3ihyE1 TRP 495 HA -0.08 -0.00 0.35 -0.75 4.62 4.13 3ihyE1 TRP 495 HB2 -0.15 0.03 0.14 -0.04 3.23 3.21 3ihyE1 TRP 495 HB3 0.02 0.08 0.02 -0.04 3.23 3.31 3ihyE1 TRP 495 HD1 -0.15 0.07 -0.05 -0.04 7.22 7.05 3ihyE1 TRP 495 HE1 -0.07 -0.00 -0.02 -0.04 10.20 10.07 3ihyE1 TRP 495 HE3 0.09 -0.01 0.09 -0.04 7.59 7.72 3ihyE1 TRP 495 HZ2 0.10 0.01 -0.20 -0.04 7.44 7.31 3ihyE1 TRP 495 HZ3 0.21 0.13 0.08 -0.04 7.13 7.51 3ihyE1 TRP 495 HH2 0.25 0.02 -0.00 -0.04 7.19 7.41 3ihyE1 TYR 496 H 0.01 0.68 -0.15 -0.55 8.29 8.29 3ihyE1 TYR 496 HA 0.07 -0.04 0.38 -0.75 4.56 4.22 3ihyE1 TYR 496 HB2 0.05 0.14 0.08 -0.04 3.06 3.28 3ihyE1 TYR 496 HB3 0.01 -0.06 0.01 -0.04 2.98 2.90 3ihyE1 TYR 496 HD2 0.10 -0.01 -0.14 -0.04 7.15 7.06 3ihyE1 TYR 496 HE2 0.10 -0.05 -0.02 -0.04 6.85 6.83 3ihyE1 VAL 497 H 0.02 0.60 -0.16 -0.55 8.24 8.14 3ihyE1 VAL 497 HA -0.11 -0.01 0.48 -0.75 4.13 3.74 3ihyE1 VAL 497 HB -0.09 0.17 0.15 -0.04 2.12 2.32 3ihyE1 VAL 497 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.75 3ihyE1 VAL 497 HG23 0.04 0.00 0.00 -0.04 0.95 0.95 3ihyE1 ILE 498 H -0.30 0.74 -0.00 -0.55 8.25 8.14 3ihyE1 ILE 498 HA -0.18 -0.02 0.41 -0.75 4.18 3.63 3ihyE1 ILE 498 HB -0.24 0.14 0.17 -0.04 1.89 1.91 3ihyE1 ILE 498 HG12 -1.20 0.07 0.02 -0.04 1.49 0.34 3ihyE1 ILE 498 HG13 -1.17 -0.03 -0.03 -0.04 1.21 -0.06 3ihyE1 ILE 498 HG23 0.14 -0.03 -0.16 -0.04 0.93 0.85 3ihyE1 ILE 498 HD13 -0.17 -0.02 0.01 -0.04 0.88 0.66 3ihyE1 VAL 499 H 0.05 0.60 -0.31 -0.55 8.24 8.03 3ihyE1 VAL 499 HA 0.04 -0.07 0.34 -0.75 4.13 3.67 3ihyE1 VAL 499 HB 0.05 0.20 0.08 -0.04 2.12 2.41 3ihyE1 VAL 499 HG13 -0.01 -0.07 -0.28 -0.04 0.97 0.57 3ihyE1 VAL 499 HG23 0.16 0.04 -0.22 -0.04 0.95 0.89 3ihyE1 GLU 500 H -0.17 0.52 -0.04 -0.55 8.60 8.36 3ihyE1 GLU 500 HA -0.20 -0.06 0.54 -0.75 4.29 3.82 3ihyE1 GLU 500 HB2 -0.87 0.14 0.10 -0.04 2.09 1.42 3ihyE1 GLU 500 HB3 -1.24 -0.05 0.07 -0.04 1.99 0.72 3ihyE1 GLU 500 HG2 -0.30 0.27 0.10 -0.04 2.34 2.36 3ihyE1 GLU 500 HG3 -0.73 0.03 -0.04 -0.04 2.34 1.56 3ihyE1 CYS 501 H -0.11 0.46 -0.42 -0.55 8.50 7.87 3ihyE1 CYS 501 HA -0.01 0.05 0.64 -0.75 4.58 4.51 3ihyE1 CYS 501 HB2 -0.05 0.18 0.14 -0.04 2.97 3.20 3ihyE1 CYS 501 HB3 -0.01 -0.07 -0.03 -0.04 2.97 2.82 3ihyE1 GLU 502 H 0.01 0.40 -0.10 -0.55 8.60 8.37 3ihyE1 GLU 502 HA 0.08 0.16 0.76 -0.75 4.29 4.54 3ihyE1 GLU 502 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 3ihyE1 GLU 502 HB3 0.04 -0.16 0.21 -0.04 1.99 2.04 3ihyE1 GLU 502 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 3ihyE1 GLU 502 HG3 0.07 0.10 -0.04 -0.04 2.34 2.42 3ihyE1 ASP 503 H 0.03 0.32 -0.46 -0.55 8.40 7.75 3ihyE1 ASP 503 HA -0.01 -0.03 0.61 -0.75 4.63 4.45 3ihyE1 ASP 503 HB2 -0.02 0.17 0.19 -0.04 2.71 3.01 3ihyE1 ASP 503 HB3 0.02 0.10 0.24 -0.04 2.70 3.02 3ihyE1 GLN 504 H -0.01 0.26 0.31 -0.55 8.47 8.48 3ihyE1 GLN 504 HA -0.08 0.12 0.41 -0.75 4.36 4.06 3ihyE1 GLN 504 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3ihyE1 GLN 504 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 3ihyE1 GLN 504 HG2 -0.03 0.03 0.02 -0.04 2.40 2.38 3ihyE1 GLN 504 HG3 -0.01 0.14 0.14 -0.04 2.39 2.62 3ihyE1 GLN 504 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 3ihyE1 GLN 504 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 3ihyE1 ASP 505 H -0.01 0.06 -0.14 -0.55 8.40 7.76 3ihyE1 ASP 505 HA -0.01 0.12 0.56 -0.75 4.63 4.54 3ihyE1 ASP 505 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.75 3ihyE1 ASP 505 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 3ihyE1 THR 506 H 0.00 0.09 -0.25 -0.55 8.28 7.58 3ihyE1 THR 506 HA 0.04 0.06 0.31 -0.75 4.39 4.04 3ihyE1 THR 506 HB 0.09 0.19 0.11 -0.04 4.32 4.67 3ihyE1 THR 506 HG23 0.14 0.01 -0.09 -0.04 1.22 1.24 3ihyE1 GLN 507 H -0.08 0.56 -0.04 -0.55 8.47 8.36 3ihyE1 GLN 507 HA -0.25 -0.01 0.38 -0.75 4.36 3.72 3ihyE1 GLN 507 HB2 -0.15 0.02 0.13 -0.04 2.15 2.11 3ihyE1 GLN 507 HB3 -0.22 -0.01 -0.04 -0.04 2.02 1.70 3ihyE1 GLN 507 HG2 -1.30 -0.02 0.01 -0.04 2.40 1.04 3ihyE1 GLN 507 HG3 -0.49 0.18 -0.06 -0.04 2.39 1.98 3ihyE1 GLN 507 HE21 -0.01 -0.04 -0.11 -0.04 6.97 6.76 3ihyE1 GLN 507 HE22 -0.02 0.17 -0.31 -0.04 7.69 7.49 3ihyE1 GLN 508 H -0.04 0.41 -0.40 -0.55 8.47 7.90 3ihyE1 GLN 508 HA -0.02 0.05 0.39 -0.75 4.36 4.03 3ihyE1 GLN 508 HB2 -0.02 0.14 0.21 -0.04 2.15 2.44 3ihyE1 GLN 508 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 3ihyE1 GLN 508 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 3ihyE1 GLN 508 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 3ihyE1 GLN 508 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.90 3ihyE1 GLN 508 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 3ihyE1 ARG 509 H 0.00 0.70 0.13 -0.55 8.46 8.73 3ihyE1 ARG 509 HA 0.01 0.05 0.46 -0.75 4.34 4.11 3ihyE1 ARG 509 HB2 0.02 0.11 0.10 -0.04 1.90 2.08 3ihyE1 ARG 509 HB3 0.02 -0.03 0.07 -0.04 1.80 1.81 3ihyE1 ARG 509 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 3ihyE1 ARG 509 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 3ihyE1 ARG 509 HD2 0.00 -0.05 0.03 -0.04 3.22 3.17 3ihyE1 ARG 509 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 3ihyE1 ASP 510 H 0.02 0.35 -0.56 -0.55 8.40 7.67 3ihyE1 ASP 510 HA 0.05 0.06 0.76 -0.75 4.63 4.75 3ihyE1 ASP 510 HB2 0.05 0.00 -0.47 -0.04 2.71 2.25 3ihyE1 ASP 510 HB3 0.08 -0.03 0.14 -0.04 2.70 2.85 3ihyE1 PRO 511 HA 0.08 0.12 0.32 -0.51 4.44 4.45 3ihyE1 PRO 511 HB2 0.05 -0.04 0.04 -0.04 2.28 2.29 3ihyE1 PRO 511 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 3ihyE1 PRO 511 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 3ihyE1 PRO 511 HG3 0.02 0.23 0.15 -0.04 2.03 2.40 3ihyE1 PRO 511 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 3ihyE1 PRO 511 HD3 0.03 0.28 -0.05 -0.04 3.65 3.87 3ihyE1 LYS 512 H 0.09 0.18 -0.15 -0.55 8.42 7.99 3ihyE1 LYS 512 HA 0.06 0.05 0.37 -0.75 4.32 4.05 3ihyE1 LYS 512 HB2 0.16 0.03 0.10 -0.04 1.87 2.12 3ihyE1 LYS 512 HB3 0.33 0.03 0.02 -0.04 1.79 2.12 3ihyE1 LYS 512 HG2 0.12 -0.01 0.05 -0.04 1.46 1.58 3ihyE1 LYS 512 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 3ihyE1 LYS 512 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 3ihyE1 LYS 512 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 3ihyE1 LYS 512 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 3ihyE1 LYS 512 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 3ihyE1 THR 513 H 0.11 0.33 -0.24 -0.55 8.28 7.94 3ihyE1 THR 513 HA -0.38 0.05 0.48 -0.75 4.39 3.79 3ihyE1 THR 513 HB 0.11 0.24 0.15 -0.04 4.32 4.78 3ihyE1 THR 513 HG23 0.11 0.00 -0.12 -0.04 1.22 1.17 3ihyE1 HIS 514 H 0.15 0.36 -0.09 -0.55 8.41 8.28 3ihyE1 HIS 514 HA 0.10 0.07 0.49 -0.75 4.63 4.54 3ihyE1 HIS 514 HB2 0.04 -0.02 -0.13 -0.04 3.26 3.10 3ihyE1 HIS 514 HB3 0.01 0.12 0.12 -0.04 3.20 3.41 3ihyE1 HIS 514 HD2 0.02 0.08 0.09 -0.04 6.97 7.11 3ihyE1 HIS 514 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 3ihyE1 GLU 515 H 0.01 0.64 -0.18 -0.55 8.60 8.52 3ihyE1 GLU 515 HA -0.12 0.00 0.33 -0.75 4.29 3.75 3ihyE1 GLU 515 HB2 -0.06 0.11 0.15 -0.04 2.09 2.25 3ihyE1 GLU 515 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.83 3ihyE1 GLU 515 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3ihyE1 GLU 515 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 3ihyE1 MET 516 H -0.39 0.46 -0.13 -0.55 8.47 7.87 3ihyE1 MET 516 HA -0.35 -0.04 0.39 -0.75 4.52 3.77 3ihyE1 MET 516 HB2 -1.47 -0.03 0.15 -0.04 2.15 0.75 3ihyE1 MET 516 HB3 -0.98 0.17 0.21 -0.04 2.03 1.39 3ihyE1 MET 516 HG2 -0.44 -0.11 -0.03 -0.04 2.63 2.01 3ihyE1 MET 516 HG3 -0.84 0.02 -0.06 -0.04 2.56 1.64 3ihyE1 MET 516 HE3 -1.04 0.03 -0.14 -0.04 2.10 0.91 3ihyE1 TYR 517 H -0.28 0.64 -0.12 -0.55 8.29 7.98 3ihyE1 TYR 517 HA -0.14 -0.04 0.35 -0.75 4.56 3.97 3ihyE1 TYR 517 HB2 -0.17 0.15 0.12 -0.04 3.06 3.11 3ihyE1 TYR 517 HB3 -0.12 -0.02 -0.10 -0.04 2.98 2.70 3ihyE1 TYR 517 HD2 -0.07 -0.01 -0.04 -0.04 7.15 6.98 3ihyE1 TYR 517 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.77 3ihyE1 LEU 518 H -0.18 0.58 -0.06 -0.55 8.37 8.17 3ihyE1 LEU 518 HA -0.08 -0.04 0.43 -0.75 4.35 3.91 3ihyE1 LEU 518 HB2 -0.17 0.19 0.17 -0.04 1.64 1.79 3ihyE1 LEU 518 HB3 -0.09 -0.07 -0.02 -0.04 1.64 1.42 3ihyE1 LEU 518 HG -0.48 0.08 0.07 -0.04 1.64 1.27 3ihyE1 LEU 518 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 3ihyE1 LEU 518 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.79 3ihyE1 ASN 519 H -0.12 0.63 -0.22 -0.55 8.53 8.27 3ihyE1 ASN 519 HA -0.04 -0.01 0.52 -0.75 4.76 4.48 3ihyE1 ASN 519 HB2 -0.13 0.09 0.19 -0.04 2.88 2.98 3ihyE1 ASN 519 HB3 -0.06 -0.04 -0.09 -0.04 2.79 2.55 3ihyE1 ASN 519 HD21 -0.05 -0.08 -0.08 -0.04 7.03 6.78 3ihyE1 ASN 519 HD22 -0.11 -0.03 -0.24 -0.04 7.74 7.32 3ihyE1 VAL 520 H -0.09 0.73 0.06 -0.55 8.24 8.40 3ihyE1 VAL 520 HA -0.02 -0.06 0.35 -0.75 4.13 3.65 3ihyE1 VAL 520 HB 0.04 0.17 0.19 -0.04 2.12 2.49 3ihyE1 VAL 520 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 3ihyE1 VAL 520 HG23 -0.11 0.02 -0.02 -0.04 0.95 0.80 3ihyE1 MET 521 H 0.01 0.64 -0.17 -0.55 8.47 8.41 3ihyE1 MET 521 HA 0.11 -0.04 0.31 -0.75 4.52 4.15 3ihyE1 MET 521 HB2 -0.02 0.02 0.05 -0.04 2.15 2.16 3ihyE1 MET 521 HB3 -0.01 0.19 0.14 -0.04 2.03 2.31 3ihyE1 MET 521 HG2 -0.03 -0.02 -0.04 -0.04 2.63 2.50 3ihyE1 MET 521 HG3 0.02 -0.03 -0.13 -0.04 2.56 2.38 3ihyE1 MET 521 HE3 0.21 -0.02 0.04 -0.04 2.10 2.29 3ihyE1 ARG 522 H 0.00 0.57 -0.12 -0.55 8.46 8.36 3ihyE1 ARG 522 HA 0.01 -0.06 0.45 -0.75 4.34 3.99 3ihyE1 ARG 522 HB2 -0.00 0.16 0.18 -0.04 1.90 2.20 3ihyE1 ARG 522 HB3 0.00 -0.07 0.05 -0.04 1.80 1.74 3ihyE1 ARG 522 HG2 -0.01 -0.10 0.03 -0.04 1.67 1.55 3ihyE1 ARG 522 HG3 -0.01 0.23 0.09 -0.04 1.67 1.93 3ihyE1 ARG 522 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 3ihyE1 ARG 522 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 3ihyE1 ARG 523 H 0.03 0.75 -0.08 -0.55 8.46 8.61 3ihyE1 ARG 523 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 3ihyE1 ARG 523 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 3ihyE1 ARG 523 HB3 0.04 -0.12 -0.03 -0.04 1.80 1.65 3ihyE1 ARG 523 HG2 0.01 0.12 -0.04 -0.04 1.67 1.72 3ihyE1 ARG 523 HG3 0.00 -0.08 -0.10 -0.04 1.67 1.45 3ihyE1 ARG 523 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 3ihyE1 ARG 523 HD3 0.01 0.06 -0.18 -0.04 3.22 3.07 3ihyE1 PHE 524 H 0.19 0.63 -0.18 -0.55 8.34 8.43 3ihyE1 PHE 524 HA -0.01 -0.04 0.34 -0.75 4.62 4.16 3ihyE1 PHE 524 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 3ihyE1 PHE 524 HB3 0.00 0.15 0.13 -0.04 3.06 3.30 3ihyE1 PHE 524 HD2 0.01 -0.01 0.00 -0.04 7.28 7.25 3ihyE1 PHE 524 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 3ihyE1 PHE 524 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.21 3ihyE1 SER 525 H 0.05 0.49 -0.11 -0.55 8.46 8.35 3ihyE1 SER 525 HA -0.20 -0.00 0.47 -0.75 4.49 4.00 3ihyE1 SER 525 HB2 -0.06 0.02 0.11 -0.04 3.95 3.98 3ihyE1 SER 525 HB3 -0.02 0.13 0.15 -0.04 3.93 4.15 3ihyE1 GLN 526 H 0.01 0.70 -0.06 -0.55 8.47 8.58 3ihyE1 GLN 526 HA -0.01 -0.03 0.44 -0.75 4.36 4.00 3ihyE1 GLN 526 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 3ihyE1 GLN 526 HB3 0.02 0.15 0.20 -0.04 2.02 2.35 3ihyE1 GLN 526 HG2 0.01 0.00 -0.12 -0.04 2.40 2.25 3ihyE1 GLN 526 HG3 0.00 -0.07 0.04 -0.04 2.39 2.32 3ihyE1 GLN 526 HE21 0.01 0.59 0.29 -0.04 6.97 7.82 3ihyE1 GLN 526 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 3ihyE1 ALA 527 H 0.05 0.56 -0.18 -0.55 8.40 8.28 3ihyE1 ALA 527 HA 0.02 0.02 0.35 -0.75 4.34 3.97 3ihyE1 ALA 527 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 3ihyE1 LEU 528 H -0.03 0.41 -0.27 -0.55 8.37 7.94 3ihyE1 LEU 528 HA -0.03 -0.01 0.34 -0.75 4.35 3.90 3ihyE1 LEU 528 HB2 -0.21 0.32 0.24 -0.04 1.64 1.95 3ihyE1 LEU 528 HB3 -0.16 -0.02 -0.01 -0.04 1.64 1.42 3ihyE1 LEU 528 HG -0.18 -0.01 -0.02 -0.04 1.64 1.39 3ihyE1 LEU 528 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3ihyE1 LEU 528 HD23 -0.76 0.01 -0.08 -0.04 0.89 0.01 3ihyE1 LEU 529 H -0.06 0.63 -0.03 -0.55 8.37 8.36 3ihyE1 LEU 529 HA -0.05 -0.03 0.45 -0.75 4.35 3.97 3ihyE1 LEU 529 HB2 -0.04 0.20 0.18 -0.04 1.64 1.94 3ihyE1 LEU 529 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 3ihyE1 LEU 529 HG -0.03 -0.06 -0.00 -0.04 1.64 1.51 3ihyE1 LEU 529 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 3ihyE1 LEU 529 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3ihyE1 LYS 530 H -0.02 0.33 -0.37 -0.55 8.42 7.81 3ihyE1 LYS 530 HA -0.01 -0.00 0.50 -0.75 4.32 4.06 3ihyE1 LYS 530 HB2 -0.00 0.10 0.13 -0.04 1.87 2.05 3ihyE1 LYS 530 HB3 0.00 0.12 0.04 -0.04 1.79 1.92 3ihyE1 LYS 530 HG2 -0.00 -0.04 0.10 -0.04 1.46 1.49 3ihyE1 LYS 530 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.44 3ihyE1 LYS 530 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3ihyE1 LYS 530 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 3ihyE1 LYS 530 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3ihyE1 LYS 530 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 3ihyE1 GLY 531 H -0.02 0.28 -0.60 -0.55 8.43 7.54 3ihyE1 GLY 531 HA2 -0.01 0.02 0.54 -0.51 4.01 4.05 3ihyE1 GLY 531 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 3ihyE1 ASP 532 H -0.01 0.00 0.14 -0.55 8.40 7.98 3ihyE1 ASP 532 HA -0.01 0.26 0.51 -0.75 4.63 4.64 3ihyE1 ASP 532 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 3ihyE1 ASP 532 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 3ihyE1 LYS 533 H -0.02 0.15 0.18 -0.55 8.42 8.18 3ihyE1 LYS 533 HA -0.02 0.17 0.44 -0.75 4.32 4.16 3ihyE1 LYS 533 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 3ihyE1 LYS 533 HB3 -0.02 -0.06 0.18 -0.04 1.79 1.85 3ihyE1 LYS 533 HG2 -0.02 0.02 0.00 -0.04 1.46 1.43 3ihyE1 LYS 533 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.15 3ihyE1 LYS 533 HD2 -0.02 0.00 0.07 -0.04 1.69 1.70 3ihyE1 LYS 533 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 3ihyE1 LYS 533 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 3ihyE1 LYS 533 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 3ihyE1 SER 534 H -0.02 0.10 0.00 -0.55 8.46 8.00 3ihyE1 SER 534 HA -0.03 0.09 0.40 -0.75 4.49 4.21 3ihyE1 SER 534 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 3ihyE1 SER 534 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 3ihyE1 VAL 535 H -0.02 -0.01 -0.23 -0.55 8.24 7.43 3ihyE1 VAL 535 HA -0.03 0.06 0.48 -0.75 4.13 3.89 3ihyE1 VAL 535 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 3ihyE1 VAL 535 HG13 -0.03 0.07 -0.05 -0.04 0.97 0.92 3ihyE1 VAL 535 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 3ihyE1 ARG 536 H -0.04 0.49 -0.22 -0.55 8.46 8.14 3ihyE1 ARG 536 HA -0.07 0.07 0.45 -0.75 4.34 4.04 3ihyE1 ARG 536 HB2 -0.04 -0.02 0.16 -0.04 1.90 1.97 3ihyE1 ARG 536 HB3 -0.04 -0.10 0.01 -0.04 1.80 1.63 3ihyE1 ARG 536 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 3ihyE1 ARG 536 HG3 -0.03 0.22 -0.10 -0.04 1.67 1.72 3ihyE1 ARG 536 HD2 -0.03 -0.12 0.03 -0.04 3.22 3.05 3ihyE1 ARG 536 HD3 -0.03 0.30 0.07 -0.04 3.22 3.52 3ihyE1 VAL 537 H -0.04 0.51 -0.14 -0.55 8.24 8.03 3ihyE1 VAL 537 HA -0.05 0.00 0.47 -0.75 4.13 3.80 3ihyE1 VAL 537 HB -0.04 0.10 0.22 -0.04 2.12 2.37 3ihyE1 VAL 537 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 3ihyE1 VAL 537 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 3ihyE1 MET 538 H -0.06 0.53 -0.02 -0.55 8.47 8.38 3ihyE1 MET 538 HA -0.08 -0.03 0.44 -0.75 4.52 4.10 3ihyE1 MET 538 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.15 3ihyE1 MET 538 HB3 -0.07 0.21 0.13 -0.04 2.03 2.27 3ihyE1 MET 538 HG2 -0.08 0.02 -0.18 -0.04 2.63 2.35 3ihyE1 MET 538 HG3 -0.05 -0.08 0.02 -0.04 2.56 2.41 3ihyE1 MET 538 HE3 -0.01 0.05 -0.08 -0.04 2.10 2.02 3ihyE1 ARG 539 H -0.11 0.48 -0.29 -0.55 8.46 7.99 3ihyE1 ARG 539 HA -0.24 -0.00 0.43 -0.75 4.34 3.77 3ihyE1 ARG 539 HB2 -0.17 0.00 0.07 -0.04 1.90 1.76 3ihyE1 ARG 539 HB3 -0.12 0.29 0.19 -0.04 1.80 2.13 3ihyE1 ARG 539 HG2 -0.14 -0.03 -0.25 -0.04 1.67 1.22 3ihyE1 ARG 539 HG3 -0.22 -0.06 -0.01 -0.04 1.67 1.34 3ihyE1 ARG 539 HD2 -0.15 -0.00 -0.01 -0.04 3.22 3.02 3ihyE1 ARG 539 HD3 -0.10 0.02 -0.02 -0.04 3.22 3.09 3ihyE1 SER 540 H -0.10 0.50 -0.04 -0.55 8.46 8.27 3ihyE1 SER 540 HA -0.11 -0.02 0.39 -0.75 4.49 3.99 3ihyE1 SER 540 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.87 3ihyE1 SER 540 HB3 -0.07 0.04 0.14 -0.04 3.93 4.00 3ihyE1 LEU 541 H -0.10 0.67 -0.09 -0.55 8.37 8.30 3ihyE1 LEU 541 HA -0.08 -0.01 0.58 -0.75 4.35 4.09 3ihyE1 LEU 541 HB2 -0.10 0.13 0.14 -0.04 1.64 1.77 3ihyE1 LEU 541 HB3 -0.09 -0.06 0.10 -0.04 1.64 1.55 3ihyE1 LEU 541 HG -0.06 0.10 -0.00 -0.04 1.64 1.63 3ihyE1 LEU 541 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 3ihyE1 LEU 541 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.84 3ihyE1 LEU 542 H -0.22 0.60 -0.25 -0.55 8.37 7.95 3ihyE1 LEU 542 HA -0.39 0.02 0.65 -0.75 4.35 3.88 3ihyE1 LEU 542 HB2 -0.47 0.19 0.17 -0.04 1.64 1.49 3ihyE1 LEU 542 HB3 -1.16 -0.09 0.05 -0.04 1.64 0.40 3ihyE1 LEU 542 HG -0.28 0.22 0.05 -0.04 1.64 1.59 3ihyE1 LEU 542 HD13 -0.35 -0.02 -0.03 -0.04 0.93 0.49 3ihyE1 LEU 542 HD23 -0.30 -0.03 -0.08 -0.04 0.89 0.43 3ihyE1 ALA 543 H -0.20 0.33 -0.06 -0.55 8.40 7.92 3ihyE1 ALA 543 HA -0.13 0.00 0.45 -0.75 4.34 3.91 3ihyE1 ALA 543 HB3 -0.08 0.03 0.13 -0.04 1.41 1.45 3ihyE1 ALA 544 H -0.08 0.60 -0.01 -0.55 8.40 8.36 3ihyE1 ALA 544 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 3ihyE1 ALA 544 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 3ihyE1 GLN 545 H -0.03 0.56 -0.01 -0.55 8.47 8.44 3ihyE1 GLN 545 HA 0.10 0.01 0.44 -0.75 4.36 4.16 3ihyE1 GLN 545 HB2 -0.05 0.16 0.22 -0.04 2.15 2.45 3ihyE1 GLN 545 HB3 0.39 -0.07 -0.07 -0.04 2.02 2.22 3ihyE1 GLN 545 HG2 0.04 0.01 0.08 -0.04 2.40 2.50 3ihyE1 GLN 545 HG3 -0.03 0.04 0.15 -0.04 2.39 2.50 3ihyE1 GLN 545 HE21 -0.09 -0.09 -0.05 -0.04 6.97 6.70 3ihyE1 GLN 545 HE22 -0.11 0.26 -0.09 -0.04 7.69 7.71 3ihyE1 GLN 546 H 0.01 0.55 -0.30 -0.55 8.47 8.19 3ihyE1 GLN 546 HA 0.50 -0.02 0.37 -0.75 4.36 4.46 3ihyE1 GLN 546 HB2 -0.08 0.05 0.12 -0.04 2.15 2.20 3ihyE1 GLN 546 HB3 0.02 0.16 0.18 -0.04 2.02 2.34 3ihyE1 GLN 546 HG2 0.09 -0.01 -0.01 -0.04 2.40 2.43 3ihyE1 GLN 546 HG3 0.14 -0.03 -0.23 -0.04 2.39 2.23 3ihyE1 GLN 546 HE21 0.48 0.02 0.03 -0.04 6.97 7.46 3ihyE1 GLN 546 HE22 0.30 -0.09 0.06 -0.04 7.69 7.92 3ihyE1 THR 547 H 0.11 0.52 -0.16 -0.55 8.28 8.20 3ihyE1 THR 547 HA 0.09 -0.04 0.43 -0.75 4.39 4.12 3ihyE1 THR 547 HB 0.07 0.26 0.31 -0.04 4.32 4.92 3ihyE1 THR 547 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.16 3ihyE1 PHE 548 H 0.27 0.68 0.06 -0.55 8.34 8.80 3ihyE1 PHE 548 HA 0.04 0.06 0.47 -0.75 4.62 4.44 3ihyE1 PHE 548 HB2 0.06 0.07 0.08 -0.04 3.15 3.32 3ihyE1 PHE 548 HB3 0.11 0.11 0.12 -0.04 3.06 3.36 3ihyE1 PHE 548 HD2 0.09 0.02 -0.17 -0.04 7.28 7.18 3ihyE1 PHE 548 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.29 3ihyE1 PHE 548 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.14 3ihyE1 VAL 549 H 0.38 0.59 -0.31 -0.55 8.24 8.35 3ihyE1 VAL 549 HA 0.17 -0.05 0.34 -0.75 4.13 3.84 3ihyE1 VAL 549 HB 0.51 0.17 0.17 -0.04 2.12 2.93 3ihyE1 VAL 549 HG13 0.31 -0.03 -0.13 -0.04 0.97 1.08 3ihyE1 VAL 549 HG23 0.37 0.01 0.01 -0.04 0.95 1.29 3ihyE1 ASP 550 H 0.20 0.84 0.11 -0.55 8.40 8.99 3ihyE1 ASP 550 HA 0.12 -0.06 0.48 -0.75 4.63 4.42 3ihyE1 ASP 550 HB2 0.07 0.15 0.17 -0.04 2.71 3.07 3ihyE1 ASP 550 HB3 0.07 -0.09 0.02 -0.04 2.70 2.66 3ihyE1 ARG 551 H -0.01 0.66 -0.23 -0.55 8.46 8.33 3ihyE1 ARG 551 HA -0.04 -0.02 0.47 -0.75 4.34 4.00 3ihyE1 ARG 551 HB2 -0.21 0.16 0.19 -0.04 1.90 2.00 3ihyE1 ARG 551 HB3 -0.16 0.01 0.02 -0.04 1.80 1.64 3ihyE1 ARG 551 HG2 -0.09 -0.10 0.02 -0.04 1.67 1.46 3ihyE1 ARG 551 HG3 -0.05 0.09 0.02 -0.04 1.67 1.69 3ihyE1 ARG 551 HD2 -0.09 0.04 -0.03 -0.04 3.22 3.10 3ihyE1 ARG 551 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 3ihyE1 LEU 552 H -0.19 0.71 0.05 -0.55 8.37 8.40 3ihyE1 LEU 552 HA -0.19 -0.01 0.46 -0.75 4.35 3.85 3ihyE1 LEU 552 HB2 -0.28 0.09 0.08 -0.04 1.64 1.48 3ihyE1 LEU 552 HB3 -0.28 0.10 0.09 -0.04 1.64 1.51 3ihyE1 LEU 552 HG -0.61 -0.04 -0.11 -0.04 1.64 0.84 3ihyE1 LEU 552 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.66 3ihyE1 LEU 552 HD23 -0.76 -0.01 -0.10 -0.04 0.89 -0.02 3ihyE1 VAL 553 H -0.03 0.54 -0.39 -0.55 8.24 7.81 3ihyE1 VAL 553 HA 0.03 -0.01 0.41 -0.75 4.13 3.81 3ihyE1 VAL 553 HB 0.03 0.23 0.20 -0.04 2.12 2.54 3ihyE1 VAL 553 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.87 3ihyE1 VAL 553 HG23 -0.28 0.02 -0.03 -0.04 0.95 0.63 3ihyE1 HIS 554 H 0.09 0.54 -0.01 -0.55 8.41 8.48 3ihyE1 HIS 554 HA -0.05 -0.04 0.48 -0.75 4.63 4.27 3ihyE1 HIS 554 HB2 -0.03 0.07 0.18 -0.04 3.26 3.45 3ihyE1 HIS 554 HB3 -0.06 0.21 0.15 -0.04 3.20 3.46 3ihyE1 HIS 554 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 3ihyE1 HIS 554 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 3ihyE1 LEU 555 H -0.02 0.52 -0.24 -0.55 8.37 8.08 3ihyE1 LEU 555 HA -0.06 0.02 0.49 -0.75 4.35 4.04 3ihyE1 LEU 555 HB2 -0.06 0.01 0.03 -0.04 1.64 1.58 3ihyE1 LEU 555 HB3 -0.09 0.09 0.15 -0.04 1.64 1.75 3ihyE1 LEU 555 HG -0.06 0.00 -0.26 -0.04 1.64 1.28 3ihyE1 LEU 555 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 3ihyE1 LEU 555 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.69 3ihyE1 MET 556 H -0.09 0.55 -0.15 -0.55 8.47 8.23 3ihyE1 MET 556 HA -0.07 -0.01 0.36 -0.75 4.52 4.05 3ihyE1 MET 556 HB2 -0.19 0.08 0.23 -0.04 2.15 2.23 3ihyE1 MET 556 HB3 -0.16 -0.03 0.02 -0.04 2.03 1.82 3ihyE1 MET 556 HG2 0.04 0.16 0.08 -0.04 2.63 2.87 3ihyE1 MET 556 HG3 0.41 -0.08 -0.06 -0.04 2.56 2.80 3ihyE1 MET 556 HE3 0.10 -0.01 0.08 -0.04 2.10 2.23 3ihyE1 LYS 557 H -0.29 0.73 0.02 -0.55 8.42 8.34 3ihyE1 LYS 557 HA -0.21 0.01 0.40 -0.75 4.32 3.77 3ihyE1 LYS 557 HB2 -0.19 0.05 -0.00 -0.04 1.87 1.69 3ihyE1 LYS 557 HB3 -0.10 -0.05 0.06 -0.04 1.79 1.66 3ihyE1 LYS 557 HG2 -0.42 -0.04 0.03 -0.04 1.46 0.98 3ihyE1 LYS 557 HG3 -0.15 0.12 -0.03 -0.04 1.46 1.35 3ihyE1 LYS 557 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3ihyE1 LYS 557 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 3ihyE1 LYS 557 HE2 0.12 -0.01 -0.11 -0.04 2.99 2.95 3ihyE1 LYS 557 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 3ihyE1 ALA 558 H -0.21 0.44 -0.38 -0.55 8.40 7.70 3ihyE1 ALA 558 HA -0.12 -0.04 0.41 -0.75 4.34 3.83 3ihyE1 ALA 558 HB3 -0.14 0.06 0.13 -0.04 1.41 1.42 3ihyE1 VAL 559 H -0.08 0.57 -0.07 -0.55 8.24 8.11 3ihyE1 VAL 559 HA -0.04 -0.03 0.40 -0.75 4.13 3.71 3ihyE1 VAL 559 HB -0.04 0.10 0.13 -0.04 2.12 2.27 3ihyE1 VAL 559 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 3ihyE1 VAL 559 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 3ihyE1 GLN 560 H -0.06 0.52 -0.13 -0.55 8.47 8.25 3ihyE1 GLN 560 HA -0.01 0.04 0.33 -0.75 4.36 3.97 3ihyE1 GLN 560 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.10 3ihyE1 GLN 560 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 3ihyE1 GLN 560 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.32 3ihyE1 GLN 560 HG3 -0.10 0.09 -0.10 -0.04 2.39 2.24 3ihyE1 GLN 560 HE21 0.07 0.28 0.15 -0.04 6.97 7.43 3ihyE1 GLN 560 HE22 0.04 -0.08 0.07 -0.04 7.69 7.67 3ihyE1 ARG 561 H -0.04 0.45 -0.14 -0.55 8.46 8.18 3ihyE1 ARG 561 HA -0.01 0.04 0.39 -0.75 4.34 4.01 3ihyE1 ARG 561 HB2 -0.04 0.11 0.06 -0.04 1.90 1.98 3ihyE1 ARG 561 HB3 -0.02 -0.12 0.09 -0.04 1.80 1.71 3ihyE1 ARG 561 HG2 -0.01 -0.07 -0.00 -0.04 1.67 1.55 3ihyE1 ARG 561 HG3 -0.03 0.04 0.09 -0.04 1.67 1.72 3ihyE1 ARG 561 HD2 -0.06 0.07 -0.05 -0.04 3.22 3.14 3ihyE1 ARG 561 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.07 3ihyE1 GLU 562 H -0.03 0.21 -0.55 -0.55 8.60 7.69 3ihyE1 GLU 562 HA -0.02 -0.12 0.43 -0.75 4.29 3.83 3ihyE1 GLU 562 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 3ihyE1 GLU 562 HB3 -0.02 0.27 0.06 -0.04 1.99 2.27 3ihyE1 GLU 562 HG2 -0.01 -0.14 -0.21 -0.04 2.34 1.93 3ihyE1 GLU 562 HG3 -0.01 0.22 -0.51 -0.04 2.34 1.99 3ihyE1 SER 563 H -0.01 -0.00 0.20 -0.55 8.46 8.10 3ihyE1 SER 563 HA -0.00 0.13 0.50 -0.75 4.49 4.36 3ihyE1 SER 563 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 3ihyE1 SER 563 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 3ihyE1 GLY 564 H -0.00 0.07 0.19 -0.55 8.43 8.15 3ihyE1 GLY 564 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.82 3ihyE1 GLY 564 HA3 -0.00 0.10 0.73 -0.51 4.01 4.32 3ihyE1 ASN 565 H -0.00 0.02 0.19 -0.55 8.53 8.19 3ihyE1 ASN 565 HA 0.00 0.31 0.37 -0.75 4.76 4.69 3ihyE1 ASN 565 HB2 0.00 0.01 0.17 -0.04 2.88 3.02 3ihyE1 ASN 565 HB3 -0.00 0.05 0.08 -0.04 2.79 2.88 3ihyE1 ASN 565 HD21 -0.00 0.06 0.04 -0.04 7.03 7.09 3ihyE1 ASN 565 HD22 -0.00 0.10 0.06 -0.04 7.74 7.87 3ihyE1 ARG 566 H 0.00 0.19 0.17 -0.55 8.46 8.27 3ihyE1 ARG 566 HA 0.00 0.16 0.39 -0.75 4.34 4.14 3ihyE1 ARG 566 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 3ihyE1 ARG 566 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 3ihyE1 ARG 566 HG2 0.01 0.08 0.02 -0.04 1.67 1.75 3ihyE1 ARG 566 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3ihyE1 ARG 566 HD2 0.03 0.19 -0.04 -0.04 3.22 3.36 3ihyE1 ARG 566 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 3ihyE1 LYS 567 H -0.00 0.04 -0.18 -0.55 8.42 7.72 3ihyE1 LYS 567 HA -0.01 0.14 0.59 -0.75 4.32 4.29 3ihyE1 LYS 567 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3ihyE1 LYS 567 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 3ihyE1 LYS 567 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 3ihyE1 LYS 567 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 3ihyE1 LYS 567 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3ihyE1 LYS 567 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3ihyE1 LYS 567 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 3ihyE1 LYS 567 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 3ihyE1 LYS 568 H -0.01 0.03 -0.22 -0.55 8.42 7.67 3ihyE1 LYS 568 HA -0.01 0.03 0.42 -0.75 4.32 4.01 3ihyE1 LYS 568 HB2 -0.01 0.06 0.16 -0.04 1.87 2.05 3ihyE1 LYS 568 HB3 -0.01 0.17 -0.07 -0.04 1.79 1.84 3ihyE1 LYS 568 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.36 3ihyE1 LYS 568 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 3ihyE1 LYS 568 HD2 -0.01 0.09 -0.00 -0.04 1.69 1.73 3ihyE1 LYS 568 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3ihyE1 LYS 568 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 3ihyE1 LYS 568 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3ihyE1 LYS 569 H -0.01 0.62 0.01 -0.55 8.42 8.49 3ihyE1 LYS 569 HA -0.01 0.06 0.36 -0.75 4.32 3.98 3ihyE1 LYS 569 HB2 -0.00 -0.10 0.06 -0.04 1.87 1.78 3ihyE1 LYS 569 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.72 3ihyE1 LYS 569 HG2 -0.01 0.18 0.03 -0.04 1.46 1.62 3ihyE1 LYS 569 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 3ihyE1 LYS 569 HD2 0.00 -0.20 -0.11 -0.04 1.69 1.35 3ihyE1 LYS 569 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 3ihyE1 LYS 569 HE2 0.01 -0.10 0.05 -0.04 2.99 2.90 3ihyE1 LYS 569 HE3 -0.00 0.22 0.04 -0.04 2.99 3.21 3ihyE1 ASN 570 H -0.01 0.47 -0.31 -0.55 8.53 8.14 3ihyE1 ASN 570 HA -0.02 0.00 0.54 -0.75 4.76 4.53 3ihyE1 ASN 570 HB2 -0.02 0.13 0.24 -0.04 2.88 3.19 3ihyE1 ASN 570 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 3ihyE1 ASN 570 HD21 -0.04 0.03 0.07 -0.04 7.03 7.05 3ihyE1 ASN 570 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 3ihyE1 GLU 571 H -0.01 0.51 -0.13 -0.55 8.60 8.42 3ihyE1 GLU 571 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 3ihyE1 GLU 571 HB2 -0.01 0.17 0.26 -0.04 2.09 2.47 3ihyE1 GLU 571 HB3 -0.01 -0.09 0.05 -0.04 1.99 1.90 3ihyE1 GLU 571 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 3ihyE1 GLU 571 HG3 -0.01 0.05 0.11 -0.04 2.34 2.45 3ihyE1 ARG 572 H -0.02 0.42 -0.34 -0.55 8.46 7.98 3ihyE1 ARG 572 HA -0.02 -0.01 0.53 -0.75 4.34 4.09 3ihyE1 ARG 572 HB2 -0.02 0.01 0.03 -0.04 1.90 1.87 3ihyE1 ARG 572 HB3 -0.02 0.16 0.08 -0.04 1.80 1.97 3ihyE1 ARG 572 HG2 -0.03 0.05 -0.28 -0.04 1.67 1.37 3ihyE1 ARG 572 HG3 -0.02 -0.12 -0.04 -0.04 1.67 1.44 3ihyE1 ARG 572 HD2 -0.02 -0.07 -0.04 -0.04 3.22 3.05 3ihyE1 ARG 572 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.14 3ihyE1 LEU 573 H -0.02 0.66 0.06 -0.55 8.37 8.53 3ihyE1 LEU 573 HA -0.03 0.02 0.55 -0.75 4.35 4.14 3ihyE1 LEU 573 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 3ihyE1 LEU 573 HB3 -0.02 0.13 0.16 -0.04 1.64 1.88 3ihyE1 LEU 573 HG -0.02 0.04 -0.36 -0.04 1.64 1.25 3ihyE1 LEU 573 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3ihyE1 LEU 573 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 3ihyE1 GLN 574 H -0.02 0.46 -0.30 -0.55 8.47 8.06 3ihyE1 GLN 574 HA -0.02 0.09 0.42 -0.75 4.36 4.08 3ihyE1 GLN 574 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.10 3ihyE1 GLN 574 HB3 -0.02 -0.06 -0.09 -0.04 2.02 1.81 3ihyE1 GLN 574 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.32 3ihyE1 GLN 574 HG3 -0.02 0.39 0.08 -0.04 2.39 2.79 3ihyE1 GLN 574 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.81 3ihyE1 GLN 574 HE22 -0.02 0.57 0.04 -0.04 7.69 8.24 3ihyE1 ALA 575 H -0.02 0.44 -0.08 -0.55 8.40 8.19 3ihyE1 ALA 575 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 3ihyE1 ALA 575 HB3 -0.02 0.04 0.18 -0.04 1.41 1.58 3ihyE1 LEU 576 H -0.02 0.67 -0.06 -0.55 8.37 8.42 3ihyE1 LEU 576 HA -0.02 -0.06 0.35 -0.75 4.35 3.86 3ihyE1 LEU 576 HB2 -0.03 0.16 0.09 -0.04 1.64 1.82 3ihyE1 LEU 576 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 3ihyE1 LEU 576 HG -0.02 0.06 0.08 -0.04 1.64 1.72 3ihyE1 LEU 576 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3ihyE1 LEU 576 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3ihyE1 LEU 577 H -0.03 0.36 -0.46 -0.55 8.37 7.70 3ihyE1 LEU 577 HA -0.06 -0.01 0.43 -0.75 4.35 3.97 3ihyE1 LEU 577 HB2 -0.04 0.10 0.17 -0.04 1.64 1.83 3ihyE1 LEU 577 HB3 -0.04 -0.07 -0.08 -0.04 1.64 1.40 3ihyE1 LEU 577 HG -0.05 0.13 -0.00 -0.04 1.64 1.67 3ihyE1 LEU 577 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3ihyE1 LEU 577 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.63 3ihyE1 GLY 578 H -0.03 0.71 -0.05 -0.55 8.43 8.52 3ihyE1 GLY 578 HA2 -0.02 -0.05 0.46 -0.51 4.01 3.88 3ihyE1 GLY 578 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 3ihyE1 ASP 579 H -0.02 0.36 -0.45 -0.55 8.40 7.74 3ihyE1 ASP 579 HA -0.01 0.05 0.60 -0.75 4.63 4.51 3ihyE1 ASP 579 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 3ihyE1 ASP 579 HB3 -0.02 0.11 0.23 -0.04 2.70 2.98 3ihyE1 ASN 580 H -0.01 0.44 0.20 -0.55 8.53 8.60 3ihyE1 ASN 580 HA -0.02 -0.05 0.50 -0.75 4.76 4.43 3ihyE1 ASN 580 HB2 -0.01 0.13 0.15 -0.04 2.88 3.12 3ihyE1 ASN 580 HB3 -0.01 0.04 0.04 -0.04 2.79 2.83 3ihyE1 ASN 580 HD21 0.02 0.42 0.17 -0.04 7.03 7.60 3ihyE1 ASN 580 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3ihyE1 GLU 581 H -0.01 0.06 -0.25 -0.55 8.60 7.85 3ihyE1 GLU 581 HA -0.01 0.15 0.53 -0.75 4.29 4.20 3ihyE1 GLU 581 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3ihyE1 GLU 581 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3ihyE1 GLU 581 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3ihyE1 GLU 581 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 3ihyE1 LYS 582 H -0.02 0.03 -0.15 -0.55 8.42 7.73 3ihyE1 LYS 582 HA -0.02 0.13 0.63 -0.75 4.32 4.31 3ihyE1 LYS 582 HB2 -0.01 -0.09 0.06 -0.04 1.87 1.79 3ihyE1 LYS 582 HB3 -0.02 0.10 0.12 -0.04 1.79 1.95 3ihyE1 LYS 582 HG2 -0.01 0.06 -0.15 -0.04 1.46 1.32 3ihyE1 LYS 582 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3ihyE1 LYS 582 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 3ihyE1 LYS 582 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 3ihyE1 LYS 582 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 3ihyE1 LYS 582 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 3ihyE1 MET 583 H -0.03 0.39 0.10 -0.55 8.47 8.38 3ihyE1 MET 583 HA -0.06 0.20 0.75 -0.75 4.52 4.66 3ihyE1 MET 583 HB2 -0.05 0.19 0.10 -0.04 2.15 2.35 3ihyE1 MET 583 HB3 -0.09 -0.08 -0.06 -0.04 2.03 1.75 3ihyE1 MET 583 HG2 -0.02 -0.09 -0.05 -0.04 2.63 2.43 3ihyE1 MET 583 HG3 -0.04 0.02 -0.07 -0.04 2.56 2.42 3ihyE1 MET 583 HE3 0.06 -0.01 -0.10 -0.04 2.10 2.01 3ihyE1 ASN 584 H -0.04 0.11 0.02 -0.55 8.53 8.08 3ihyE1 ASN 584 HA -0.02 -0.00 0.40 -0.75 4.76 4.38 3ihyE1 ASN 584 HB2 -0.04 0.04 -0.43 -0.04 2.88 2.41 3ihyE1 ASN 584 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.92 3ihyE1 ASN 584 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 3ihyE1 ASN 584 HD22 0.03 0.01 0.11 -0.04 7.74 7.85 3ihyE1 LEU 585 H -0.09 0.07 -0.26 -0.55 8.37 7.56 3ihyE1 LEU 585 HA -0.22 0.21 0.76 -0.75 4.35 4.34 3ihyE1 LEU 585 HB2 -0.15 0.04 -0.05 -0.04 1.64 1.44 3ihyE1 LEU 585 HB3 -0.23 -0.07 0.05 -0.04 1.64 1.35 3ihyE1 LEU 585 HG -0.35 0.25 -0.34 -0.04 1.64 1.16 3ihyE1 LEU 585 HD13 -0.20 -0.01 -0.21 -0.04 0.93 0.47 3ihyE1 LEU 585 HD23 -1.15 -0.00 -0.03 -0.04 0.89 -0.33 3ihyE1 SER 586 H -0.00 -0.01 0.02 -0.55 8.46 7.92 3ihyE1 SER 586 HA 0.01 0.25 0.77 -0.75 4.49 4.76 3ihyE1 SER 586 HB2 0.00 -0.08 0.03 -0.04 3.95 3.87 3ihyE1 SER 586 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 3ihyE1 ASP 587 H 0.04 0.01 -0.05 -0.55 8.40 7.85 3ihyE1 ASP 587 HA 0.05 0.27 0.66 -0.75 4.63 4.86 3ihyE1 ASP 587 HB2 0.02 -0.09 -0.19 -0.04 2.71 2.40 3ihyE1 ASP 587 HB3 0.02 -0.04 0.05 -0.04 2.70 2.69 3ihyE1 VAL 588 H 0.06 0.69 0.27 -0.55 8.24 8.72 3ihyE1 VAL 588 HA 0.06 0.09 0.83 -0.75 4.13 4.36 3ihyE1 VAL 588 HB 0.11 -0.02 0.07 -0.04 2.12 2.23 3ihyE1 VAL 588 HG13 0.24 -0.06 -0.24 -0.04 0.97 0.87 3ihyE1 VAL 588 HG23 0.08 0.09 -0.32 -0.04 0.95 0.76 3ihyE1 GLU 589 H 0.03 0.10 0.13 -0.55 8.60 8.31 3ihyE1 GLU 589 HA 0.01 0.01 0.60 -0.75 4.29 4.15 3ihyE1 GLU 589 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3ihyE1 GLU 589 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 3ihyE1 GLU 589 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 3ihyE1 GLU 589 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 3ihyE1 LEU 590 H -0.01 0.01 0.13 -0.55 8.37 7.96 3ihyE1 LEU 590 HA -0.03 0.18 0.33 -0.75 4.35 4.08 3ihyE1 LEU 590 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.65 3ihyE1 LEU 590 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 3ihyE1 LEU 590 HG -0.03 -0.06 -0.07 -0.04 1.64 1.45 3ihyE1 LEU 590 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.74 3ihyE1 LEU 590 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3ihyE1 ILE 591 H -0.08 0.40 0.34 -0.55 8.25 8.36 3ihyE1 ILE 591 HA -0.07 0.09 0.43 -0.75 4.18 3.87 3ihyE1 ILE 591 HB -0.10 0.06 0.13 -0.04 1.89 1.94 3ihyE1 ILE 591 HG12 -0.12 0.14 -0.11 -0.04 1.49 1.36 3ihyE1 ILE 591 HG13 -0.21 -0.08 -0.05 -0.04 1.21 0.83 3ihyE1 ILE 591 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.85 3ihyE1 ILE 591 HD13 -0.30 -0.01 -0.14 -0.04 0.88 0.39 3ihyE1 PRO 592 HA -0.14 0.19 0.67 -0.51 4.44 4.64 3ihyE1 PRO 592 HB2 -0.11 -0.03 -0.12 -0.04 2.28 1.98 3ihyE1 PRO 592 HB3 -0.11 0.15 0.08 -0.04 2.02 2.10 3ihyE1 PRO 592 HG2 -0.08 0.02 -0.01 -0.04 2.03 1.92 3ihyE1 PRO 592 HG3 -0.08 0.02 -0.01 -0.04 2.03 1.92 3ihyE1 PRO 592 HD2 -0.09 0.16 0.19 -0.04 3.68 3.90 3ihyE1 PRO 592 HD3 -0.08 0.09 0.15 -0.04 3.65 3.77 3ihyE1 LEU 593 H -0.27 0.63 0.17 -0.55 8.37 8.35 3ihyE1 LEU 593 HA -0.51 0.15 0.57 -0.75 4.35 3.80 3ihyE1 LEU 593 HB2 -0.57 0.04 -0.04 -0.04 1.64 1.03 3ihyE1 LEU 593 HB3 -0.48 0.10 0.02 -0.04 1.64 1.24 3ihyE1 LEU 593 HG -0.72 -0.30 -0.28 -0.04 1.64 0.30 3ihyE1 LEU 593 HD13 -1.25 0.03 -0.08 -0.04 0.93 -0.40 3ihyE1 LEU 593 HD23 -1.06 0.01 -0.12 -0.04 0.89 -0.31 3ihyE1 PRO 594 HA -0.23 0.08 0.22 -0.51 4.44 4.00 3ihyE1 PRO 594 HB2 -0.87 -0.06 -0.02 -0.04 2.28 1.29 3ihyE1 PRO 594 HB3 -0.99 0.06 0.00 -0.04 2.02 1.05 3ihyE1 PRO 594 HG2 -0.43 0.03 0.02 -0.04 2.03 1.61 3ihyE1 PRO 594 HG3 0.04 0.10 0.03 -0.04 2.03 2.15 3ihyE1 PRO 594 HD2 -0.78 0.02 0.13 -0.04 3.68 3.01 3ihyE1 PRO 594 HD3 -0.32 0.40 0.24 -0.04 3.65 3.94 3ihyE1 LEU 595 H -0.76 0.09 -0.34 -0.55 8.37 6.81 3ihyE1 LEU 595 HA -0.20 0.02 0.19 -0.75 4.35 3.61 3ihyE1 LEU 595 HB2 -0.33 -0.04 -0.06 -0.04 1.64 1.18 3ihyE1 LEU 595 HB3 -0.43 0.01 -0.13 -0.04 1.64 1.06 3ihyE1 LEU 595 HG 0.03 0.04 -0.30 -0.04 1.64 1.36 3ihyE1 LEU 595 HD13 0.12 -0.01 -0.33 -0.04 0.93 0.68 3ihyE1 LEU 595 HD23 0.16 -0.01 -0.25 -0.04 0.89 0.75 3ihyE1 GLU 596 H -0.36 0.25 -0.50 -0.55 8.60 7.44 3ihyE1 GLU 596 HA -0.01 0.12 0.45 -0.75 4.29 4.09 3ihyE1 GLU 596 HB2 0.00 0.07 -0.18 -0.04 2.09 1.94 3ihyE1 GLU 596 HB3 -0.19 -0.04 0.09 -0.04 1.99 1.81 3ihyE1 GLU 596 HG2 0.01 -0.16 -0.03 -0.04 2.34 2.11 3ihyE1 GLU 596 HG3 0.06 0.07 0.05 -0.04 2.34 2.48 3ihyE1 PRO 597 HA -0.18 0.09 0.04 -0.51 4.44 3.88 3ihyE1 PRO 597 HB2 -0.08 -0.02 -0.09 -0.04 2.28 2.05 3ihyE1 PRO 597 HB3 -0.15 0.08 -0.05 -0.04 2.02 1.86 3ihyE1 PRO 597 HG2 -0.00 -0.11 0.03 -0.04 2.03 1.91 3ihyE1 PRO 597 HG3 -0.19 0.07 0.06 -0.04 2.03 1.93 3ihyE1 PRO 597 HD2 0.04 0.03 0.06 -0.04 3.68 3.77 3ihyE1 PRO 597 HD3 -0.33 0.43 0.01 -0.04 3.65 3.72 3ihyE1 GLN 598 H -0.03 0.06 -0.31 -0.55 8.47 7.65 3ihyE1 GLN 598 HA -0.02 0.01 0.43 -0.75 4.36 4.02 3ihyE1 GLN 598 HB2 0.00 0.03 -0.05 -0.04 2.15 2.09 3ihyE1 GLN 598 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 3ihyE1 GLN 598 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 3ihyE1 GLN 598 HG3 0.01 -0.05 0.00 -0.04 2.39 2.32 3ihyE1 GLN 598 HE21 0.10 0.06 -0.02 -0.04 6.97 7.07 3ihyE1 GLN 598 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 3ihyE1 VAL 599 H -0.09 0.61 -0.08 -0.55 8.24 8.13 3ihyE1 VAL 599 HA -0.03 0.02 0.79 -0.75 4.13 4.15 3ihyE1 VAL 599 HB -0.24 0.06 0.12 -0.04 2.12 2.02 3ihyE1 VAL 599 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 3ihyE1 VAL 599 HG23 0.08 -0.02 -0.00 -0.04 0.95 0.97 3ihyE1 LYS 600 H -0.04 0.05 0.20 -0.55 8.42 8.08 3ihyE1 LYS 600 HA -0.11 0.30 0.75 -0.75 4.32 4.50 3ihyE1 LYS 600 HB2 -0.03 -0.14 0.07 -0.04 1.87 1.72 3ihyE1 LYS 600 HB3 -0.05 0.03 -0.04 -0.04 1.79 1.69 3ihyE1 LYS 600 HG2 -0.05 0.09 -0.14 -0.04 1.46 1.32 3ihyE1 LYS 600 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 3ihyE1 LYS 600 HD2 -0.05 -0.03 -0.17 -0.04 1.69 1.40 3ihyE1 LYS 600 HD3 -0.07 0.06 -0.29 -0.04 1.68 1.34 3ihyE1 LYS 600 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.81 3ihyE1 LYS 600 HE3 -0.04 -0.05 -0.09 -0.04 2.99 2.77 3ihyE1 ILE 601 H -0.10 0.62 0.34 -0.55 8.25 8.56 3ihyE1 ILE 601 HA 0.01 0.18 1.06 -0.75 4.18 4.67 3ihyE1 ILE 601 HB 0.18 0.01 -0.03 -0.04 1.89 2.01 3ihyE1 ILE 601 HG12 -0.35 -0.07 -0.18 -0.04 1.49 0.84 3ihyE1 ILE 601 HG13 -0.21 0.17 -0.10 -0.04 1.21 1.03 3ihyE1 ILE 601 HG23 -0.18 -0.02 -0.44 -0.04 0.93 0.25 3ihyE1 ILE 601 HD13 -0.14 0.01 -0.39 -0.04 0.88 0.32 3ihyE1 ARG 602 H 0.06 0.51 0.27 -0.55 8.46 8.75 3ihyE1 ARG 602 HA 0.01 0.23 0.70 -0.75 4.34 4.53 3ihyE1 ARG 602 HB2 0.04 0.02 -0.02 -0.04 1.90 1.90 3ihyE1 ARG 602 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 3ihyE1 ARG 602 HG2 0.01 0.06 -0.08 -0.04 1.67 1.61 3ihyE1 ARG 602 HG3 0.01 -0.09 -0.26 -0.04 1.67 1.29 3ihyE1 ARG 602 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 3ihyE1 ARG 602 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3ihyE1 GLY 603 H 0.08 0.13 0.22 -0.55 8.43 8.32 3ihyE1 GLY 603 HA2 0.20 0.07 -0.08 -0.51 4.01 3.69 3ihyE1 GLY 603 HA3 0.08 0.23 0.32 -0.51 4.01 4.14 3ihyE1 ILE 604 H 0.00 0.77 0.41 -0.55 8.25 8.88 3ihyE1 ILE 604 HA -0.29 0.17 0.92 -0.75 4.18 4.22 3ihyE1 ILE 604 HB -0.12 0.01 -0.03 -0.04 1.89 1.71 3ihyE1 ILE 604 HG12 -1.03 -0.04 -0.19 -0.04 1.49 0.19 3ihyE1 ILE 604 HG13 -0.05 0.05 -0.09 -0.04 1.21 1.07 3ihyE1 ILE 604 HG23 -0.18 0.01 -0.11 -0.04 0.93 0.61 3ihyE1 ILE 604 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.64 3ihyE1 ILE 605 H -0.00 0.61 0.23 -0.55 8.25 8.53 3ihyE1 ILE 605 HA -0.00 0.16 0.69 -0.75 4.18 4.27 3ihyE1 ILE 605 HB 0.05 -0.06 0.15 -0.04 1.89 1.99 3ihyE1 ILE 605 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 3ihyE1 ILE 605 HG13 0.05 0.03 -0.12 -0.04 1.21 1.12 3ihyE1 ILE 605 HG23 -0.03 -0.05 -0.12 -0.04 0.93 0.68 3ihyE1 ILE 605 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 3ihyE1 PRO 606 HA -0.02 0.10 0.36 -0.51 4.44 4.37 3ihyE1 PRO 606 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 3ihyE1 PRO 606 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.00 3ihyE1 PRO 606 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 3ihyE1 PRO 606 HG3 -0.02 0.16 -0.20 -0.04 2.03 1.92 3ihyE1 PRO 606 HD2 -0.02 -0.00 0.21 -0.04 3.68 3.83 3ihyE1 PRO 606 HD3 -0.01 0.39 0.37 -0.04 3.65 4.35 3ihyE1 GLU 607 H -0.03 0.12 -0.04 -0.55 8.60 8.10 3ihyE1 GLU 607 HA -0.03 0.12 0.30 -0.75 4.29 3.93 3ihyE1 GLU 607 HB2 -0.04 0.02 0.09 -0.04 2.09 2.13 3ihyE1 GLU 607 HB3 -0.03 -0.01 0.08 -0.04 1.99 2.00 3ihyE1 GLU 607 HG2 -0.06 0.03 -0.20 -0.04 2.34 2.07 3ihyE1 GLU 607 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.20 3ihyE1 THR 608 H -0.03 0.10 -0.54 -0.55 8.28 7.26 3ihyE1 THR 608 HA -0.07 0.20 0.82 -0.75 4.39 4.59 3ihyE1 THR 608 HB -0.37 -0.02 0.05 -0.04 4.32 3.94 3ihyE1 THR 608 HG23 -0.22 -0.02 -0.12 -0.04 1.22 0.82 3ihyE1 ALA 609 H 0.01 0.29 -0.08 -0.55 8.40 8.07 3ihyE1 ALA 609 HA 0.07 0.17 0.54 -0.75 4.34 4.36 3ihyE1 ALA 609 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 3ihyE1 THR 610 H -0.03 0.38 0.31 -0.55 8.28 8.39 3ihyE1 THR 610 HA -0.04 0.09 0.76 -0.75 4.39 4.45 3ihyE1 THR 610 HB -0.16 -0.09 -0.05 -0.04 4.32 3.97 3ihyE1 THR 610 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.96 3ihyE1 LEU 611 H -0.03 0.13 0.13 -0.55 8.37 8.05 3ihyE1 LEU 611 HA 0.04 0.16 0.85 -0.75 4.35 4.64 3ihyE1 LEU 611 HB2 0.01 -0.10 0.08 -0.04 1.64 1.59 3ihyE1 LEU 611 HB3 0.06 0.19 -0.05 -0.04 1.64 1.80 3ihyE1 LEU 611 HG 0.01 -0.10 -0.10 -0.04 1.64 1.41 3ihyE1 LEU 611 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3ihyE1 LEU 611 HD23 0.06 0.01 -0.28 -0.04 0.89 0.64 3ihyE1 PHE 612 H 0.27 0.61 0.28 -0.55 8.34 8.95 3ihyE1 PHE 612 HA 0.03 0.03 0.54 -0.75 4.62 4.48 3ihyE1 PHE 612 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 3ihyE1 PHE 612 HB3 0.03 -0.20 0.09 -0.04 3.06 2.94 3ihyE1 PHE 612 HD2 0.05 0.12 -0.12 -0.04 7.28 7.29 3ihyE1 PHE 612 HE2 0.14 0.03 -0.18 -0.04 7.38 7.32 3ihyE1 PHE 612 HZ 0.27 -0.02 -0.10 -0.04 7.32 7.44 3ihyE1 LYS 613 H 0.18 0.08 0.14 -0.55 8.42 8.26 3ihyE1 LYS 613 HA 0.06 0.17 0.47 -0.75 4.32 4.27 3ihyE1 LYS 613 HB2 0.08 -0.05 0.05 -0.04 1.87 1.91 3ihyE1 LYS 613 HB3 0.04 0.00 0.07 -0.04 1.79 1.87 3ihyE1 LYS 613 HG2 0.03 0.06 0.02 -0.04 1.46 1.54 3ihyE1 LYS 613 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 3ihyE1 LYS 613 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 3ihyE1 LYS 613 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 3ihyE1 LYS 613 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3ihyE1 LYS 613 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3ihyE1 SER 614 H 0.14 -0.02 -0.29 -0.55 8.46 7.74 3ihyE1 SER 614 HA 0.03 0.01 0.40 -0.75 4.49 4.18 3ihyE1 SER 614 HB2 0.01 0.02 0.06 -0.04 3.95 4.01 3ihyE1 SER 614 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 3ihyE1 ALA 615 H 0.02 0.08 0.18 -0.55 8.40 8.13 3ihyE1 ALA 615 HA 0.02 0.16 0.44 -0.75 4.34 4.21 3ihyE1 ALA 615 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3ihyE1 LEU 616 H 0.02 -0.08 -0.24 -0.55 8.37 7.53 3ihyE1 LEU 616 HA 0.02 0.17 0.48 -0.75 4.35 4.27 3ihyE1 LEU 616 HB2 0.00 -0.12 -0.04 -0.04 1.64 1.45 3ihyE1 LEU 616 HB3 0.01 0.10 -0.02 -0.04 1.64 1.68 3ihyE1 LEU 616 HG 0.01 -0.11 -0.03 -0.04 1.64 1.47 3ihyE1 LEU 616 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3ihyE1 LEU 616 HD23 0.01 0.06 0.02 -0.04 0.89 0.94 3ihyE1 MET 617 H 0.05 0.12 -0.51 -0.55 8.47 7.58 3ihyE1 MET 617 HA 0.09 0.13 0.23 -0.75 4.52 4.22 3ihyE1 MET 617 HB2 0.05 0.17 -0.27 -0.04 2.15 2.06 3ihyE1 MET 617 HB3 0.05 -0.09 0.12 -0.04 2.03 2.07 3ihyE1 MET 617 HG2 0.04 -0.05 -0.04 -0.04 2.63 2.54 3ihyE1 MET 617 HG3 0.04 0.13 -0.17 -0.04 2.56 2.51 3ihyE1 MET 617 HE3 0.03 0.06 -0.00 -0.04 2.10 2.14 3ihyE1 PRO 618 HA 0.08 0.23 0.83 -0.51 4.44 5.07 3ihyE1 PRO 618 HB2 0.06 0.03 -0.18 -0.04 2.28 2.15 3ihyE1 PRO 618 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 3ihyE1 PRO 618 HG2 -0.10 -0.04 -0.04 -0.04 2.03 1.81 3ihyE1 PRO 618 HG3 -0.06 -0.01 -0.09 -0.04 2.03 1.82 3ihyE1 PRO 618 HD2 0.16 0.02 0.11 -0.04 3.68 3.93 3ihyE1 PRO 618 HD3 0.04 -0.03 -0.17 -0.04 3.65 3.45 3ihyE1 ALA 619 H 0.17 0.53 0.32 -0.55 8.40 8.87 3ihyE1 ALA 619 HA 0.12 0.18 0.81 -0.75 4.34 4.71 3ihyE1 ALA 619 HB3 0.11 0.01 -0.02 -0.04 1.41 1.47 3ihyE1 GLN 620 H -0.06 0.74 0.39 -0.55 8.47 8.99 3ihyE1 GLN 620 HA 0.09 0.24 0.99 -0.75 4.36 4.93 3ihyE1 GLN 620 HB2 -0.47 -0.05 0.10 -0.04 2.15 1.69 3ihyE1 GLN 620 HB3 -0.25 0.04 0.21 -0.04 2.02 1.98 3ihyE1 GLN 620 HG2 -0.50 -0.02 -0.26 -0.04 2.40 1.59 3ihyE1 GLN 620 HG3 -0.55 0.00 -0.00 -0.04 2.39 1.80 3ihyE1 GLN 620 HE21 -0.09 -0.03 -0.05 -0.04 6.97 6.76 3ihyE1 GLN 620 HE22 -0.08 0.08 -0.03 -0.04 7.69 7.62 3ihyE1 LEU 621 H -0.05 0.63 0.27 -0.55 8.37 8.68 3ihyE1 LEU 621 HA 0.01 0.16 0.89 -0.75 4.35 4.65 3ihyE1 LEU 621 HB2 0.17 -0.05 -0.02 -0.04 1.64 1.70 3ihyE1 LEU 621 HB3 -0.12 0.04 -0.10 -0.04 1.64 1.42 3ihyE1 LEU 621 HG 0.09 -0.11 -0.67 -0.04 1.64 0.91 3ihyE1 LEU 621 HD13 0.10 -0.00 -0.14 -0.04 0.93 0.84 3ihyE1 LEU 621 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 3ihyE1 PHE 622 H 0.25 0.21 0.06 -0.55 8.34 8.31 3ihyE1 PHE 622 HA 0.14 0.19 0.81 -0.75 4.62 5.00 3ihyE1 PHE 622 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.16 3ihyE1 PHE 622 HB3 0.04 0.04 -0.10 -0.04 3.06 3.00 3ihyE1 PHE 622 HD2 -0.02 0.02 -0.21 -0.04 7.28 7.04 3ihyE1 PHE 622 HE2 -0.10 0.07 -0.09 -0.04 7.38 7.22 3ihyE1 PHE 622 HZ -0.21 -0.01 -0.07 -0.04 7.32 6.99 3ihyE1 PHE 623 H 0.44 0.69 0.23 -0.55 8.34 9.15 3ihyE1 PHE 623 HA 0.10 0.28 0.93 -0.75 4.62 5.17 3ihyE1 PHE 623 HB2 0.09 0.03 0.13 -0.04 3.15 3.37 3ihyE1 PHE 623 HB3 0.01 0.00 -0.14 -0.04 3.06 2.88 3ihyE1 PHE 623 HD2 0.00 0.08 -0.12 -0.04 7.28 7.20 3ihyE1 PHE 623 HE2 0.01 0.00 -0.16 -0.04 7.38 7.19 3ihyE1 PHE 623 HZ 0.32 -0.00 -0.14 -0.04 7.32 7.46 3ihyE1 LYS 624 H 0.12 0.68 0.27 -0.55 8.42 8.93 3ihyE1 LYS 624 HA 0.11 0.25 0.67 -0.75 4.32 4.60 3ihyE1 LYS 624 HB2 0.07 -0.23 0.13 -0.04 1.87 1.79 3ihyE1 LYS 624 HB3 0.06 0.09 0.00 -0.04 1.79 1.90 3ihyE1 LYS 624 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 3ihyE1 LYS 624 HG3 0.04 0.01 -0.22 -0.04 1.46 1.25 3ihyE1 LYS 624 HD2 0.04 -0.05 -0.25 -0.04 1.69 1.39 3ihyE1 LYS 624 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 3ihyE1 LYS 624 HE2 0.01 -0.13 -0.11 -0.04 2.99 2.72 3ihyE1 LYS 624 HE3 0.01 0.23 -0.22 -0.04 2.99 2.97 3ihyE1 THR 625 H 0.11 0.41 -0.09 -0.55 8.28 8.17 3ihyE1 THR 625 HA 0.06 0.29 0.70 -0.75 4.39 4.68 3ihyE1 THR 625 HB 0.06 0.01 0.07 -0.04 4.32 4.42 3ihyE1 THR 625 HG23 0.17 0.04 -0.23 -0.04 1.22 1.16 3ihyE1 GLU 626 H 0.02 0.52 0.22 -0.55 8.60 8.81 3ihyE1 GLU 626 HA 0.01 0.09 0.20 -0.75 4.29 3.84 3ihyE1 GLU 626 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 3ihyE1 GLU 626 HB3 0.00 -0.07 0.15 -0.04 1.99 2.03 3ihyE1 GLU 626 HG2 0.01 0.02 -0.26 -0.04 2.34 2.06 3ihyE1 GLU 626 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 3ihyE1 ASP 627 H 0.03 0.03 -0.18 -0.55 8.40 7.72 3ihyE1 ASP 627 HA 0.02 0.17 0.55 -0.75 4.63 4.61 3ihyE1 ASP 627 HB2 0.02 0.04 0.15 -0.04 2.71 2.89 3ihyE1 ASP 627 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 3ihyE1 GLY 628 H 0.04 0.69 -0.47 -0.55 8.43 8.14 3ihyE1 GLY 628 HA2 0.03 0.05 0.30 -0.51 4.01 3.89 3ihyE1 GLY 628 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 3ihyE1 GLY 629 H 0.05 -0.09 -0.41 -0.55 8.43 7.45 3ihyE1 GLY 629 HA2 0.06 0.13 0.46 -0.51 4.01 4.15 3ihyE1 GLY 629 HA3 0.08 -0.04 0.28 -0.51 4.01 3.82 3ihyE1 LYS 630 H 0.12 0.21 0.10 -0.55 8.42 8.29 3ihyE1 LYS 630 HA 0.20 0.42 0.72 -0.75 4.32 4.90 3ihyE1 LYS 630 HB2 0.24 -0.01 -0.05 -0.04 1.87 2.00 3ihyE1 LYS 630 HB3 0.11 0.10 -0.20 -0.04 1.79 1.75 3ihyE1 LYS 630 HG2 0.14 -0.06 0.11 -0.04 1.46 1.60 3ihyE1 LYS 630 HG3 0.33 -0.02 -0.10 -0.04 1.46 1.64 3ihyE1 LYS 630 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 3ihyE1 LYS 630 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 3ihyE1 LYS 630 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.99 3ihyE1 LYS 630 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.81 3ihyE1 TYR 631 H 0.35 0.52 0.19 -0.55 8.29 8.79 3ihyE1 TYR 631 HA 0.11 0.17 0.70 -0.75 4.56 4.79 3ihyE1 TYR 631 HB2 0.06 -0.06 -0.04 -0.04 3.06 2.98 3ihyE1 TYR 631 HB3 0.09 -0.05 0.11 -0.04 2.98 3.10 3ihyE1 TYR 631 HD2 0.02 -0.02 -0.27 -0.04 7.15 6.84 3ihyE1 TYR 631 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 3ihyE1 PRO 632 HA -0.32 0.22 0.92 -0.51 4.44 4.75 3ihyE1 PRO 632 HB2 -0.37 -0.01 -0.07 -0.04 2.28 1.79 3ihyE1 PRO 632 HB3 -1.03 0.02 0.03 -0.04 2.02 0.99 3ihyE1 PRO 632 HG2 0.19 0.09 0.12 -0.04 2.03 2.38 3ihyE1 PRO 632 HG3 0.16 0.03 0.07 -0.04 2.03 2.25 3ihyE1 PRO 632 HD2 -0.17 0.05 0.31 -0.04 3.68 3.83 3ihyE1 PRO 632 HD3 0.10 0.31 0.28 -0.04 3.65 4.29 3ihyE1 VAL 633 H -0.06 0.47 0.39 -0.55 8.24 8.49 3ihyE1 VAL 633 HA 0.30 0.07 0.95 -0.75 4.13 4.69 3ihyE1 VAL 633 HB 0.48 0.08 0.05 -0.04 2.12 2.69 3ihyE1 VAL 633 HG13 0.56 -0.03 -0.20 -0.04 0.97 1.26 3ihyE1 VAL 633 HG23 0.20 0.01 -0.28 -0.04 0.95 0.84 3ihyE1 ILE 634 H 0.26 0.83 0.34 -0.55 8.25 9.14 3ihyE1 ILE 634 HA 0.27 0.31 1.01 -0.75 4.18 5.02 3ihyE1 ILE 634 HB 0.13 -0.04 0.03 -0.04 1.89 1.97 3ihyE1 ILE 634 HG12 0.40 0.05 -0.09 -0.04 1.49 1.81 3ihyE1 ILE 634 HG13 0.35 -0.09 -0.26 -0.04 1.21 1.17 3ihyE1 ILE 634 HG23 0.01 -0.01 -0.30 -0.04 0.93 0.58 3ihyE1 ILE 634 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.62 3ihyE1 PHE 635 H 0.25 0.72 0.22 -0.55 8.34 8.98 3ihyE1 PHE 635 HA -0.17 0.25 1.25 -0.75 4.62 5.20 3ihyE1 PHE 635 HB2 -0.12 -0.04 -0.07 -0.04 3.15 2.88 3ihyE1 PHE 635 HB3 -0.05 -0.03 0.12 -0.04 3.06 3.06 3ihyE1 PHE 635 HD2 -0.79 -0.03 -0.16 -0.04 7.28 6.25 3ihyE1 PHE 635 HE2 -0.36 -0.05 -0.18 -0.04 7.38 6.75 3ihyE1 PHE 635 HZ -0.22 -0.02 -0.13 -0.04 7.32 6.90 3ihyE1 LYS 636 H -0.50 0.61 0.28 -0.55 8.42 8.26 3ihyE1 LYS 636 HA -0.14 0.12 0.77 -0.75 4.32 4.31 3ihyE1 LYS 636 HB2 -0.21 -0.06 0.01 -0.04 1.87 1.58 3ihyE1 LYS 636 HB3 -0.12 0.04 -0.14 -0.04 1.79 1.53 3ihyE1 LYS 636 HG2 -0.08 -0.04 -0.33 -0.04 1.46 0.98 3ihyE1 LYS 636 HG3 -0.08 0.06 -0.19 -0.04 1.46 1.22 3ihyE1 LYS 636 HD2 -0.05 -0.03 -0.20 -0.04 1.69 1.37 3ihyE1 LYS 636 HD3 -0.06 0.02 -0.17 -0.04 1.68 1.43 3ihyE1 LYS 636 HE2 -0.10 0.00 -0.17 -0.04 2.99 2.69 3ihyE1 LYS 636 HE3 -0.01 0.01 -0.16 -0.04 2.99 2.79 3ihyE1 HIS 637 H -0.04 0.35 0.16 -0.55 8.41 8.34 3ihyE1 HIS 637 HA -0.12 0.07 0.89 -0.75 4.63 4.72 3ihyE1 HIS 637 HB2 -0.11 -0.02 -0.05 -0.04 3.26 3.04 3ihyE1 HIS 637 HB3 -0.03 0.10 0.06 -0.04 3.20 3.28 3ihyE1 HIS 637 HD2 -0.08 -0.04 0.01 -0.04 6.97 6.81 3ihyE1 HIS 637 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 3ihyE1 GLY 638 H -0.63 0.30 0.27 -0.55 8.43 7.83 3ihyE1 GLY 638 HA2 -0.20 -0.07 0.37 -0.51 4.01 3.61 3ihyE1 GLY 638 HA3 -0.02 0.16 0.76 -0.51 4.01 4.39 3ihyE1 ASP 639 H -0.14 0.50 0.06 -0.55 8.40 8.27 3ihyE1 ASP 639 HA -0.05 0.05 0.72 -0.75 4.63 4.60 3ihyE1 ASP 639 HB2 -0.05 0.22 -0.83 -0.04 2.71 2.02 3ihyE1 ASP 639 HB3 -0.08 -0.08 -0.40 -0.04 2.70 2.10 3ihyE1 ASP 640 H -0.04 0.17 0.11 -0.55 8.40 8.09 3ihyE1 ASP 640 HA -0.06 0.20 0.48 -0.75 4.63 4.50 3ihyE1 ASP 640 HB2 -0.03 0.05 0.21 -0.04 2.71 2.90 3ihyE1 ASP 640 HB3 -0.02 -0.07 0.23 -0.04 2.70 2.80 3ihyE1 LEU 641 H -0.04 0.29 0.09 -0.55 8.37 8.16 3ihyE1 LEU 641 HA 0.02 0.13 0.51 -0.75 4.35 4.25 3ihyE1 LEU 641 HB2 0.00 0.02 -0.05 -0.04 1.64 1.57 3ihyE1 LEU 641 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.60 3ihyE1 LEU 641 HG -0.06 0.13 -0.24 -0.04 1.64 1.43 3ihyE1 LEU 641 HD13 -0.02 0.04 -0.27 -0.04 0.93 0.64 3ihyE1 LEU 641 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 3ihyE1 ARG 642 H -0.00 0.17 -0.35 -0.55 8.46 7.73 3ihyE1 ARG 642 HA 0.01 0.07 0.18 -0.75 4.34 3.84 3ihyE1 ARG 642 HB2 -0.01 0.07 0.10 -0.04 1.90 2.01 3ihyE1 ARG 642 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.79 3ihyE1 ARG 642 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 3ihyE1 ARG 642 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.56 3ihyE1 ARG 642 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 3ihyE1 ARG 642 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.08 3ihyE1 GLN 643 H 0.02 0.17 -0.12 -0.55 8.47 7.99 3ihyE1 GLN 643 HA 0.02 0.11 0.57 -0.75 4.36 4.31 3ihyE1 GLN 643 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 3ihyE1 GLN 643 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 3ihyE1 GLN 643 HG2 0.09 0.23 -0.09 -0.04 2.40 2.59 3ihyE1 GLN 643 HG3 0.05 -0.03 0.05 -0.04 2.39 2.41 3ihyE1 GLN 643 HE21 -0.01 0.12 -0.08 -0.04 6.97 6.95 3ihyE1 GLN 643 HE22 0.08 0.41 -0.05 -0.04 7.69 8.09 3ihyE1 ASP 644 H 0.08 0.14 -0.25 -0.55 8.40 7.81 3ihyE1 ASP 644 HA 0.13 0.08 0.50 -0.75 4.63 4.59 3ihyE1 ASP 644 HB2 0.13 0.09 0.05 -0.04 2.71 2.94 3ihyE1 ASP 644 HB3 0.22 0.05 -0.00 -0.04 2.70 2.93 3ihyE1 GLN 645 H 0.04 0.37 -0.25 -0.55 8.47 8.08 3ihyE1 GLN 645 HA 0.04 0.09 0.41 -0.75 4.36 4.14 3ihyE1 GLN 645 HB2 0.04 0.05 0.01 -0.04 2.15 2.22 3ihyE1 GLN 645 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 3ihyE1 GLN 645 HG2 0.09 0.06 0.06 -0.04 2.40 2.57 3ihyE1 GLN 645 HG3 0.11 -0.03 -0.14 -0.04 2.39 2.29 3ihyE1 GLN 645 HE21 0.45 0.10 0.04 -0.04 6.97 7.52 3ihyE1 GLN 645 HE22 0.33 0.11 0.16 -0.04 7.69 8.24 3ihyE1 LEU 646 H -0.03 0.46 -0.13 -0.55 8.37 8.13 3ihyE1 LEU 646 HA -0.11 0.03 0.39 -0.75 4.35 3.91 3ihyE1 LEU 646 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 3ihyE1 LEU 646 HB3 -0.04 0.08 0.18 -0.04 1.64 1.82 3ihyE1 LEU 646 HG -0.15 -0.01 -0.23 -0.04 1.64 1.21 3ihyE1 LEU 646 HD13 -0.28 -0.00 -0.02 -0.04 0.93 0.58 3ihyE1 LEU 646 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 3ihyE1 ILE 647 H -0.07 0.44 -0.14 -0.55 8.25 7.93 3ihyE1 ILE 647 HA -0.12 0.04 0.33 -0.75 4.18 3.67 3ihyE1 ILE 647 HB -0.34 -0.00 0.10 -0.04 1.89 1.61 3ihyE1 ILE 647 HG12 -0.02 0.18 0.11 -0.04 1.49 1.71 3ihyE1 ILE 647 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.12 3ihyE1 ILE 647 HG23 -0.69 -0.00 -0.11 -0.04 0.93 0.08 3ihyE1 ILE 647 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3ihyE1 LEU 648 H -0.14 0.63 -0.14 -0.55 8.37 8.17 3ihyE1 LEU 648 HA -0.23 -0.02 0.50 -0.75 4.35 3.84 3ihyE1 LEU 648 HB2 -0.09 0.20 0.15 -0.04 1.64 1.86 3ihyE1 LEU 648 HB3 -0.16 0.07 0.01 -0.04 1.64 1.52 3ihyE1 LEU 648 HG -0.55 0.06 -0.06 -0.04 1.64 1.05 3ihyE1 LEU 648 HD13 -0.57 -0.01 0.04 -0.04 0.93 0.35 3ihyE1 LEU 648 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 3ihyE1 GLN 649 H -0.09 0.46 -0.31 -0.55 8.47 7.98 3ihyE1 GLN 649 HA -0.06 0.05 0.66 -0.75 4.36 4.25 3ihyE1 GLN 649 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.15 3ihyE1 GLN 649 HB3 -0.09 0.18 0.23 -0.04 2.02 2.29 3ihyE1 GLN 649 HG2 -0.08 0.01 -0.51 -0.04 2.40 1.78 3ihyE1 GLN 649 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.22 3ihyE1 GLN 649 HE21 -0.03 -0.21 0.01 -0.04 6.97 6.70 3ihyE1 GLN 649 HE22 -0.00 0.18 0.12 -0.04 7.69 7.94 3ihyE1 ILE 650 H -0.10 0.54 0.03 -0.55 8.25 8.16 3ihyE1 ILE 650 HA -0.04 0.02 0.49 -0.75 4.18 3.89 3ihyE1 ILE 650 HB -0.04 0.09 0.15 -0.04 1.89 2.05 3ihyE1 ILE 650 HG12 -0.17 0.09 0.07 -0.04 1.49 1.44 3ihyE1 ILE 650 HG13 -0.17 -0.00 -0.02 -0.04 1.21 0.97 3ihyE1 ILE 650 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 3ihyE1 ILE 650 HD13 -0.12 -0.01 -0.00 -0.04 0.88 0.70 3ihyE1 ILE 651 H -0.11 0.65 -0.12 -0.55 8.25 8.11 3ihyE1 ILE 651 HA -0.07 0.01 0.38 -0.75 4.18 3.74 3ihyE1 ILE 651 HB -0.13 0.10 0.11 -0.04 1.89 1.93 3ihyE1 ILE 651 HG12 -0.07 -0.06 -0.02 -0.04 1.49 1.30 3ihyE1 ILE 651 HG13 -0.14 0.06 0.03 -0.04 1.21 1.11 3ihyE1 ILE 651 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 3ihyE1 ILE 651 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 3ihyE1 SER 652 H -0.08 0.45 -0.32 -0.55 8.46 7.95 3ihyE1 SER 652 HA -0.06 -0.04 0.56 -0.75 4.49 4.20 3ihyE1 SER 652 HB2 -0.06 0.07 0.16 -0.04 3.95 4.08 3ihyE1 SER 652 HB3 -0.06 0.20 0.28 -0.04 3.93 4.30 3ihyE1 LEU 653 H -0.05 0.65 -0.06 -0.55 8.37 8.36 3ihyE1 LEU 653 HA -0.04 -0.02 0.56 -0.75 4.35 4.10 3ihyE1 LEU 653 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 3ihyE1 LEU 653 HB3 -0.01 0.14 0.23 -0.04 1.64 1.96 3ihyE1 LEU 653 HG -0.03 -0.03 -0.18 -0.04 1.64 1.37 3ihyE1 LEU 653 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3ihyE1 LEU 653 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 3ihyE1 MET 654 H -0.03 0.71 -0.06 -0.55 8.47 8.54 3ihyE1 MET 654 HA -0.03 -0.01 0.27 -0.75 4.52 4.00 3ihyE1 MET 654 HB2 -0.03 0.08 0.15 -0.04 2.15 2.31 3ihyE1 MET 654 HB3 0.00 -0.04 0.01 -0.04 2.03 1.96 3ihyE1 MET 654 HG2 0.08 -0.03 0.02 -0.04 2.63 2.66 3ihyE1 MET 654 HG3 0.03 0.10 0.07 -0.04 2.56 2.73 3ihyE1 MET 654 HE3 0.13 0.00 -0.06 -0.04 2.10 2.13 3ihyE1 ASP 655 H -0.06 0.57 -0.18 -0.55 8.40 8.18 3ihyE1 ASP 655 HA -0.05 -0.03 0.53 -0.75 4.63 4.32 3ihyE1 ASP 655 HB2 -0.07 0.04 0.11 -0.04 2.71 2.75 3ihyE1 ASP 655 HB3 -0.05 0.11 0.15 -0.04 2.70 2.87 3ihyE1 LYS 656 H -0.06 0.61 -0.07 -0.55 8.42 8.35 3ihyE1 LYS 656 HA -0.06 -0.03 0.47 -0.75 4.32 3.95 3ihyE1 LYS 656 HB2 -0.07 0.15 0.22 -0.04 1.87 2.13 3ihyE1 LYS 656 HB3 -0.07 -0.09 0.03 -0.04 1.79 1.62 3ihyE1 LYS 656 HG2 -0.05 -0.08 0.05 -0.04 1.46 1.34 3ihyE1 LYS 656 HG3 -0.05 0.27 0.10 -0.04 1.46 1.74 3ihyE1 LYS 656 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.56 3ihyE1 LYS 656 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.51 3ihyE1 LYS 656 HE2 -0.07 0.05 -0.06 -0.04 2.99 2.87 3ihyE1 LYS 656 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.80 3ihyE1 LEU 657 H -0.12 0.71 -0.10 -0.55 8.37 8.32 3ihyE1 LEU 657 HA -0.25 -0.02 0.39 -0.75 4.35 3.71 3ihyE1 LEU 657 HB2 -0.19 0.08 0.09 -0.04 1.64 1.59 3ihyE1 LEU 657 HB3 -0.66 -0.03 0.00 -0.04 1.64 0.91 3ihyE1 LEU 657 HG -0.19 0.24 0.01 -0.04 1.64 1.65 3ihyE1 LEU 657 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.56 3ihyE1 LEU 657 HD23 -0.47 -0.03 -0.03 -0.04 0.89 0.33 3ihyE1 LEU 658 H -0.07 0.74 0.01 -0.55 8.37 8.50 3ihyE1 LEU 658 HA -0.11 -0.01 0.46 -0.75 4.35 3.94 3ihyE1 LEU 658 HB2 -0.04 0.04 0.25 -0.04 1.64 1.86 3ihyE1 LEU 658 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 3ihyE1 LEU 658 HG 0.02 0.11 0.10 -0.04 1.64 1.82 3ihyE1 LEU 658 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 3ihyE1 LEU 658 HD23 0.10 -0.01 0.04 -0.04 0.89 0.98 3ihyE1 ARG 659 H -0.06 0.63 -0.10 -0.55 8.46 8.38 3ihyE1 ARG 659 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 3ihyE1 ARG 659 HB2 -0.05 0.15 0.16 -0.04 1.90 2.13 3ihyE1 ARG 659 HB3 -0.03 -0.08 -0.04 -0.04 1.80 1.61 3ihyE1 ARG 659 HG2 -0.02 -0.12 -0.01 -0.04 1.67 1.48 3ihyE1 ARG 659 HG3 -0.03 0.10 0.12 -0.04 1.67 1.81 3ihyE1 ARG 659 HD2 -0.03 0.01 -0.15 -0.04 3.22 3.01 3ihyE1 ARG 659 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3ihyE1 LYS 660 H -0.07 0.59 -0.11 -0.55 8.42 8.28 3ihyE1 LYS 660 HA -0.03 -0.01 0.55 -0.75 4.32 4.08 3ihyE1 LYS 660 HB2 -0.07 0.04 0.15 -0.04 1.87 1.96 3ihyE1 LYS 660 HB3 -0.06 0.17 0.17 -0.04 1.79 2.02 3ihyE1 LYS 660 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 3ihyE1 LYS 660 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 3ihyE1 LYS 660 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 3ihyE1 LYS 660 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.66 3ihyE1 LYS 660 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3ihyE1 LYS 660 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.88 3ihyE1 GLU 661 H -0.11 0.44 -0.26 -0.55 8.60 8.13 3ihyE1 GLU 661 HA -0.06 0.05 0.50 -0.75 4.29 4.03 3ihyE1 GLU 661 HB2 -0.58 0.10 0.10 -0.04 2.09 1.67 3ihyE1 GLU 661 HB3 -0.69 -0.07 0.14 -0.04 1.99 1.32 3ihyE1 GLU 661 HG2 0.03 0.12 0.03 -0.04 2.34 2.47 3ihyE1 GLU 661 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.17 3ihyE1 ASN 662 H -0.07 0.24 -1.06 -0.55 8.53 7.10 3ihyE1 ASN 662 HA -0.02 0.07 0.25 -0.75 4.76 4.30 3ihyE1 ASN 662 HB2 -0.01 0.02 -0.31 -0.04 2.88 2.55 3ihyE1 ASN 662 HB3 0.01 0.15 -0.00 -0.04 2.79 2.90 3ihyE1 ASN 662 HD21 0.02 -0.07 0.05 -0.04 7.03 6.98 3ihyE1 ASN 662 HD22 0.02 0.02 0.06 -0.04 7.74 7.80 3ihyE1 LEU 663 H -0.07 0.67 -0.08 -0.55 8.37 8.35 3ihyE1 LEU 663 HA 0.02 0.08 0.68 -0.75 4.35 4.38 3ihyE1 LEU 663 HB2 0.04 0.10 -0.16 -0.04 1.64 1.58 3ihyE1 LEU 663 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 3ihyE1 LEU 663 HG 0.04 -0.08 -0.23 -0.04 1.64 1.33 3ihyE1 LEU 663 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 3ihyE1 LEU 663 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.95 3ihyE1 ASP 664 H 0.01 0.24 -0.03 -0.55 8.40 8.06 3ihyE1 ASP 664 HA -0.01 0.15 0.82 -0.75 4.63 4.84 3ihyE1 ASP 664 HB2 -0.00 0.08 0.03 -0.04 2.71 2.77 3ihyE1 ASP 664 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 3ihyE1 LEU 665 H -0.00 0.23 -0.06 -0.55 8.37 7.99 3ihyE1 LEU 665 HA 0.03 0.20 0.63 -0.75 4.35 4.45 3ihyE1 LEU 665 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.56 3ihyE1 LEU 665 HB3 0.02 0.13 -0.01 -0.04 1.64 1.74 3ihyE1 LEU 665 HG 0.01 0.00 -0.23 -0.04 1.64 1.38 3ihyE1 LEU 665 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 3ihyE1 LEU 665 HD23 0.02 0.03 -0.20 -0.04 0.89 0.70 3ihyE1 LYS 666 H 0.03 0.05 -0.58 -0.55 8.42 7.36 3ihyE1 LYS 666 HA 0.04 0.03 0.24 -0.75 4.32 3.88 3ihyE1 LYS 666 HB2 0.08 0.13 -0.21 -0.04 1.87 1.82 3ihyE1 LYS 666 HB3 0.08 -0.02 0.13 -0.04 1.79 1.94 3ihyE1 LYS 666 HG2 0.04 0.06 -0.14 -0.04 1.46 1.38 3ihyE1 LYS 666 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 3ihyE1 LYS 666 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 3ihyE1 LYS 666 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 3ihyE1 LYS 666 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 3ihyE1 LYS 666 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3ihyE1 LEU 667 H 0.02 -0.08 -0.21 -0.55 8.37 7.55 3ihyE1 LEU 667 HA 0.18 0.20 0.42 -0.75 4.35 4.39 3ihyE1 LEU 667 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 3ihyE1 LEU 667 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.47 3ihyE1 LEU 667 HG -0.06 -0.16 -0.16 -0.04 1.64 1.22 3ihyE1 LEU 667 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.68 3ihyE1 LEU 667 HD23 -0.37 0.03 -0.06 -0.04 0.89 0.44 3ihyE1 THR 668 H 0.30 0.15 -0.04 -0.55 8.28 8.15 3ihyE1 THR 668 HA -0.01 0.18 0.71 -0.75 4.39 4.53 3ihyE1 THR 668 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 3ihyE1 THR 668 HG23 -0.81 -0.02 -0.05 -0.04 1.22 0.29 3ihyE1 PRO 669 HA -0.09 0.13 0.63 -0.51 4.44 4.61 3ihyE1 PRO 669 HB2 -0.05 0.07 0.15 -0.04 2.28 2.40 3ihyE1 PRO 669 HB3 -0.05 0.01 -0.14 -0.04 2.02 1.80 3ihyE1 PRO 669 HG2 -0.02 0.03 0.01 -0.04 2.03 2.02 3ihyE1 PRO 669 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 3ihyE1 PRO 669 HD2 0.00 0.15 -0.08 -0.04 3.68 3.71 3ihyE1 PRO 669 HD3 0.01 0.00 -0.52 -0.04 3.65 3.10 3ihyE1 TYR 670 H -0.03 0.34 -0.16 -0.55 8.29 7.89 3ihyE1 TYR 670 HA -0.01 -0.01 0.29 -0.75 4.56 4.07 3ihyE1 TYR 670 HB2 0.01 0.00 0.04 -0.04 3.06 3.08 3ihyE1 TYR 670 HB3 -0.11 -0.02 -0.02 -0.04 2.98 2.79 3ihyE1 TYR 670 HD2 -0.02 0.09 -0.09 -0.04 7.15 7.09 3ihyE1 TYR 670 HE2 0.26 0.08 0.02 -0.04 6.85 7.17 3ihyE1 LYS 671 H 0.19 0.02 0.16 -0.55 8.42 8.24 3ihyE1 LYS 671 HA 0.08 0.18 0.49 -0.75 4.32 4.32 3ihyE1 LYS 671 HB2 0.17 -0.11 0.07 -0.04 1.87 1.95 3ihyE1 LYS 671 HB3 0.13 0.11 0.04 -0.04 1.79 2.03 3ihyE1 LYS 671 HG2 0.08 0.10 0.00 -0.04 1.46 1.60 3ihyE1 LYS 671 HG3 0.12 -0.07 0.06 -0.04 1.46 1.53 3ihyE1 LYS 671 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 3ihyE1 LYS 671 HD3 0.13 0.10 0.08 -0.04 1.68 1.96 3ihyE1 LYS 671 HE2 0.09 -0.04 -0.00 -0.04 2.99 3.00 3ihyE1 LYS 671 HE3 0.09 -0.06 0.03 -0.04 2.99 3.01 3ihyE1 VAL 672 H 0.12 0.29 0.11 -0.55 8.24 8.21 3ihyE1 VAL 672 HA 0.18 0.14 0.69 -0.75 4.13 4.38 3ihyE1 VAL 672 HB 0.09 0.01 0.05 -0.04 2.12 2.23 3ihyE1 VAL 672 HG13 0.11 -0.01 -0.24 -0.04 0.97 0.79 3ihyE1 VAL 672 HG23 0.20 0.01 -0.25 -0.04 0.95 0.87 3ihyE1 LEU 673 H 0.15 0.33 -0.03 -0.55 8.37 8.28 3ihyE1 LEU 673 HA 0.16 0.19 0.90 -0.75 4.35 4.85 3ihyE1 LEU 673 HB2 0.01 0.09 -0.13 -0.04 1.64 1.57 3ihyE1 LEU 673 HB3 -0.05 -0.15 -0.02 -0.04 1.64 1.38 3ihyE1 LEU 673 HG -0.26 0.01 -0.42 -0.04 1.64 0.93 3ihyE1 LEU 673 HD13 0.16 -0.02 0.00 -0.04 0.93 1.03 3ihyE1 LEU 673 HD23 -0.51 -0.02 -0.28 -0.04 0.89 0.04 3ihyE1 ALA 674 H 0.13 0.18 0.02 -0.55 8.40 8.18 3ihyE1 ALA 674 HA 0.02 0.03 0.74 -0.75 4.34 4.38 3ihyE1 ALA 674 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 3ihyE1 THR 675 H -0.01 0.25 0.51 -0.55 8.28 8.48 3ihyE1 THR 675 HA -0.07 0.18 0.78 -0.75 4.39 4.52 3ihyE1 THR 675 HB 0.05 0.03 0.07 -0.04 4.32 4.42 3ihyE1 THR 675 HG23 -0.36 0.01 -0.05 -0.04 1.22 0.77 3ihyE1 SER 676 H -0.21 0.51 0.35 -0.55 8.46 8.57 3ihyE1 SER 676 HA -0.02 0.18 0.10 -0.75 4.49 3.99 3ihyE1 SER 676 HB2 -0.33 0.26 0.06 -0.04 3.95 3.90 3ihyE1 SER 676 HB3 -0.82 -0.25 0.04 -0.04 3.93 2.86 3ihyE1 THR 677 H -0.08 0.27 0.14 -0.55 8.28 8.06 3ihyE1 THR 677 HA -0.06 0.06 0.49 -0.75 4.39 4.13 3ihyE1 THR 677 HB -0.04 -0.02 0.13 -0.04 4.32 4.35 3ihyE1 THR 677 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 3ihyE1 LYS 678 H -0.25 -0.01 -0.44 -0.55 8.42 7.17 3ihyE1 LYS 678 HA -0.11 0.16 0.68 -0.75 4.32 4.30 3ihyE1 LYS 678 HB2 -0.07 0.03 -0.02 -0.04 1.87 1.78 3ihyE1 LYS 678 HB3 -0.15 -0.05 0.10 -0.04 1.79 1.65 3ihyE1 LYS 678 HG2 -0.06 -0.00 -0.40 -0.04 1.46 0.96 3ihyE1 LYS 678 HG3 -0.04 0.05 -0.07 -0.04 1.46 1.37 3ihyE1 LYS 678 HD2 -0.06 0.04 -0.05 -0.04 1.69 1.58 3ihyE1 LYS 678 HD3 -0.08 -0.12 -0.07 -0.04 1.68 1.36 3ihyE1 LYS 678 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 3ihyE1 LYS 678 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.90 3ihyE1 HIS 679 H -0.36 0.21 0.04 -0.55 8.41 7.75 3ihyE1 HIS 679 HA -0.27 0.23 0.56 -0.75 4.63 4.40 3ihyE1 HIS 679 HB2 -0.41 0.20 0.27 -0.04 3.26 3.28 3ihyE1 HIS 679 HB3 -0.27 -0.06 0.13 -0.04 3.20 2.95 3ihyE1 HIS 679 HD2 -0.01 -0.01 -0.16 -0.04 6.97 6.74 3ihyE1 HIS 679 HE1 0.25 0.13 -0.25 -0.04 7.75 7.84 3ihyE1 GLY 680 H -0.51 0.75 0.41 -0.55 8.43 8.54 3ihyE1 GLY 680 HA2 0.09 -0.00 0.46 -0.51 4.01 4.05 3ihyE1 GLY 680 HA3 -0.02 0.02 0.76 -0.51 4.01 4.26 3ihyE1 PHE 681 H 0.27 0.68 0.37 -0.55 8.34 9.11 3ihyE1 PHE 681 HA 0.21 0.29 0.92 -0.75 4.62 5.28 3ihyE1 PHE 681 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 3ihyE1 PHE 681 HB3 0.06 -0.02 0.02 -0.04 3.06 3.08 3ihyE1 PHE 681 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 3ihyE1 PHE 681 HE2 0.06 0.04 -0.09 -0.04 7.38 7.36 3ihyE1 PHE 681 HZ -0.01 0.06 -0.08 -0.04 7.32 7.25 3ihyE1 MET 682 H 0.32 0.41 0.34 -0.55 8.47 8.99 3ihyE1 MET 682 HA 0.22 0.18 0.66 -0.75 4.52 4.83 3ihyE1 MET 682 HB2 0.13 0.06 -0.24 -0.04 2.15 2.06 3ihyE1 MET 682 HB3 0.11 -0.02 -0.05 -0.04 2.03 2.03 3ihyE1 MET 682 HG2 0.06 0.04 -0.18 -0.04 2.63 2.51 3ihyE1 MET 682 HG3 0.28 0.14 0.11 -0.04 2.56 3.05 3ihyE1 MET 682 HE3 0.19 0.00 -0.06 -0.04 2.10 2.19 3ihyE1 GLN 683 H 0.25 0.58 0.21 -0.55 8.47 8.97 3ihyE1 GLN 683 HA 0.26 0.08 0.62 -0.75 4.36 4.57 3ihyE1 GLN 683 HB2 0.22 -0.02 0.16 -0.04 2.15 2.48 3ihyE1 GLN 683 HB3 0.20 -0.05 0.12 -0.04 2.02 2.25 3ihyE1 GLN 683 HG2 0.08 0.14 -0.06 -0.04 2.40 2.52 3ihyE1 GLN 683 HG3 0.28 0.02 0.02 -0.04 2.39 2.67 3ihyE1 GLN 683 HE21 0.11 0.06 -0.00 -0.04 6.97 7.10 3ihyE1 GLN 683 HE22 0.20 0.03 0.01 -0.04 7.69 7.89 3ihyE1 PHE 684 H 0.27 0.32 0.16 -0.55 8.34 8.53 3ihyE1 PHE 684 HA 0.00 0.06 0.49 -0.75 4.62 4.42 3ihyE1 PHE 684 HB2 0.05 -0.03 -0.29 -0.04 3.15 2.84 3ihyE1 PHE 684 HB3 -0.02 0.08 -0.13 -0.04 3.06 2.95 3ihyE1 PHE 684 HD2 0.11 -0.01 -0.19 -0.04 7.28 7.15 3ihyE1 PHE 684 HE2 0.21 -0.02 -0.12 -0.04 7.38 7.40 3ihyE1 PHE 684 HZ 0.12 0.00 -0.10 -0.04 7.32 7.30 3ihyE1 ILE 685 H -0.53 0.20 0.06 -0.55 8.25 7.43 3ihyE1 ILE 685 HA -0.20 0.16 0.87 -0.75 4.18 4.26 3ihyE1 ILE 685 HB -0.15 -0.02 -0.00 -0.04 1.89 1.68 3ihyE1 ILE 685 HG12 -0.19 0.02 -0.39 -0.04 1.49 0.89 3ihyE1 ILE 685 HG13 -0.34 0.00 -0.12 -0.04 1.21 0.71 3ihyE1 ILE 685 HG23 -0.21 0.02 -0.24 -0.04 0.93 0.47 3ihyE1 ILE 685 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.58 3ihyE1 GLN 686 H -0.11 0.16 0.08 -0.55 8.47 8.06 3ihyE1 GLN 686 HA -0.14 0.04 0.39 -0.75 4.36 3.90 3ihyE1 GLN 686 HB2 0.16 0.03 0.11 -0.04 2.15 2.41 3ihyE1 GLN 686 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 3ihyE1 GLN 686 HG2 0.08 -0.04 -0.15 -0.04 2.40 2.25 3ihyE1 GLN 686 HG3 0.14 0.02 0.02 -0.04 2.39 2.53 3ihyE1 GLN 686 HE21 0.16 0.01 -0.01 -0.04 6.97 7.08 3ihyE1 GLN 686 HE22 0.25 0.01 -0.01 -0.04 7.69 7.89 3ihyE1 SER 687 H -0.01 0.29 0.29 -0.55 8.46 8.48 3ihyE1 SER 687 HA 0.04 0.03 0.65 -0.75 4.49 4.46 3ihyE1 SER 687 HB2 -0.05 -0.08 -0.11 -0.04 3.95 3.67 3ihyE1 SER 687 HB3 0.19 0.09 -0.42 -0.04 3.93 3.74 3ihyE1 VAL 688 H -0.09 0.67 0.33 -0.55 8.24 8.59 3ihyE1 VAL 688 HA -0.04 0.19 0.88 -0.75 4.13 4.40 3ihyE1 VAL 688 HB -0.15 -0.01 0.06 -0.04 2.12 1.97 3ihyE1 VAL 688 HG13 -0.05 0.05 -0.12 -0.04 0.97 0.81 3ihyE1 VAL 688 HG23 0.06 -0.00 -0.14 -0.04 0.95 0.82 3ihyE1 PRO 689 HA -0.20 0.25 0.69 -0.51 4.44 4.67 3ihyE1 PRO 689 HB2 -0.08 -0.26 0.11 -0.04 2.28 2.01 3ihyE1 PRO 689 HB3 -0.11 0.14 0.18 -0.04 2.02 2.20 3ihyE1 PRO 689 HG2 -0.04 0.02 0.10 -0.04 2.03 2.08 3ihyE1 PRO 689 HG3 -0.08 0.12 0.06 -0.04 2.03 2.10 3ihyE1 PRO 689 HD2 -0.04 0.05 0.22 -0.04 3.68 3.86 3ihyE1 PRO 689 HD3 -0.04 0.23 0.18 -0.04 3.65 3.97 3ihyE1 VAL 690 H -0.18 0.69 0.37 -0.55 8.24 8.56 3ihyE1 VAL 690 HA -0.21 0.03 0.29 -0.75 4.13 3.48 3ihyE1 VAL 690 HB -0.15 0.11 0.21 -0.04 2.12 2.25 3ihyE1 VAL 690 HG13 -0.11 -0.04 -0.15 -0.04 0.97 0.64 3ihyE1 VAL 690 HG23 -0.18 0.03 -0.09 -0.04 0.95 0.67 3ihyE1 ALA 691 H -0.09 0.41 -0.06 -0.55 8.40 8.12 3ihyE1 ALA 691 HA -0.06 0.05 0.41 -0.75 4.34 3.98 3ihyE1 ALA 691 HB3 -0.05 -0.02 -0.06 -0.04 1.41 1.23 3ihyE1 GLU 692 H -0.07 0.10 -0.24 -0.55 8.60 7.85 3ihyE1 GLU 692 HA -0.02 0.06 0.35 -0.75 4.29 3.92 3ihyE1 GLU 692 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 3ihyE1 GLU 692 HB3 -0.05 0.17 0.08 -0.04 1.99 2.15 3ihyE1 GLU 692 HG2 0.01 0.01 -0.21 -0.04 2.34 2.12 3ihyE1 GLU 692 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3ihyE1 VAL 693 H -0.12 0.49 -0.26 -0.55 8.24 7.81 3ihyE1 VAL 693 HA 0.01 0.05 0.40 -0.75 4.13 3.84 3ihyE1 VAL 693 HB -0.24 0.06 0.06 -0.04 2.12 1.96 3ihyE1 VAL 693 HG13 -0.20 -0.02 -0.27 -0.04 0.97 0.44 3ihyE1 VAL 693 HG23 -0.51 0.03 -0.10 -0.04 0.95 0.33 3ihyE1 LEU 694 H -0.08 0.66 -0.17 -0.55 8.37 8.23 3ihyE1 LEU 694 HA -0.04 -0.11 0.08 -0.75 4.35 3.52 3ihyE1 LEU 694 HB2 -0.06 0.17 0.17 -0.04 1.64 1.89 3ihyE1 LEU 694 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.47 3ihyE1 LEU 694 HG -0.04 0.08 -0.02 -0.04 1.64 1.62 3ihyE1 LEU 694 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.66 3ihyE1 LEU 694 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 3ihyE1 ASP 695 H -0.02 0.26 -0.61 -0.55 8.40 7.48 3ihyE1 ASP 695 HA -0.01 0.16 0.73 -0.75 4.63 4.75 3ihyE1 ASP 695 HB2 -0.02 0.02 -0.02 -0.04 2.71 2.65 3ihyE1 ASP 695 HB3 -0.01 0.01 0.02 -0.04 2.70 2.67 3ihyE1 THR 696 H 0.02 0.43 0.02 -0.55 8.28 8.19 3ihyE1 THR 696 HA 0.02 0.16 0.93 -0.75 4.39 4.75 3ihyE1 THR 696 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 3ihyE1 THR 696 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 3ihyE1 GLU 697 H 0.04 0.53 0.11 -0.55 8.60 8.73 3ihyE1 GLU 697 HA 0.02 0.23 0.76 -0.75 4.29 4.55 3ihyE1 GLU 697 HB2 0.12 0.02 -0.05 -0.04 2.09 2.14 3ihyE1 GLU 697 HB3 0.05 -0.06 -0.09 -0.04 1.99 1.85 3ihyE1 GLU 697 HG2 0.18 -0.04 -0.10 -0.04 2.34 2.33 3ihyE1 GLU 697 HG3 0.23 -0.03 -0.06 -0.04 2.34 2.43 3ihyE1 GLY 698 H 0.00 0.19 -0.15 -0.55 8.43 7.93 3ihyE1 GLY 698 HA2 -0.01 0.18 0.36 -0.51 4.01 4.03 3ihyE1 GLY 698 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 3ihyE1 SER 699 H -0.01 0.34 -0.29 -0.55 8.46 7.96 3ihyE1 SER 699 HA -0.04 0.14 0.44 -0.75 4.49 4.27 3ihyE1 SER 699 HB2 -0.03 -0.08 0.11 -0.04 3.95 3.91 3ihyE1 SER 699 HB3 -0.02 0.24 -0.04 -0.04 3.93 4.07 3ihyE1 ILE 700 H -0.10 0.24 0.10 -0.55 8.25 7.95 3ihyE1 ILE 700 HA -0.31 0.09 0.38 -0.75 4.18 3.59 3ihyE1 ILE 700 HB -0.17 -0.01 0.15 -0.04 1.89 1.81 3ihyE1 ILE 700 HG12 -0.22 0.01 0.00 -0.04 1.49 1.24 3ihyE1 ILE 700 HG13 -0.12 -0.06 0.07 -0.04 1.21 1.06 3ihyE1 ILE 700 HG23 -0.64 0.03 -0.05 -0.04 0.93 0.23 3ihyE1 ILE 700 HD13 0.03 0.05 0.04 -0.04 0.88 0.96 3ihyE1 GLN 701 H -0.07 0.07 -0.23 -0.55 8.47 7.70 3ihyE1 GLN 701 HA 0.04 0.14 0.29 -0.75 4.36 4.07 3ihyE1 GLN 701 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.07 3ihyE1 GLN 701 HB3 0.03 0.10 -0.03 -0.04 2.02 2.07 3ihyE1 GLN 701 HG2 0.02 0.10 0.05 -0.04 2.40 2.53 3ihyE1 GLN 701 HG3 0.00 0.02 0.02 -0.04 2.39 2.38 3ihyE1 GLN 701 HE21 0.04 -0.06 -0.13 -0.04 6.97 6.79 3ihyE1 GLN 701 HE22 0.06 0.25 -0.05 -0.04 7.69 7.91 3ihyE1 ASN 702 H -0.01 0.07 -0.29 -0.55 8.53 7.75 3ihyE1 ASN 702 HA 0.00 0.10 0.42 -0.75 4.76 4.53 3ihyE1 ASN 702 HB2 0.01 -0.03 0.02 -0.04 2.88 2.84 3ihyE1 ASN 702 HB3 -0.01 0.06 0.06 -0.04 2.79 2.87 3ihyE1 ASN 702 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 3ihyE1 ASN 702 HD22 -0.01 0.29 0.22 -0.04 7.74 8.20 3ihyE1 PHE 703 H 0.06 0.28 -0.46 -0.55 8.34 7.67 3ihyE1 PHE 703 HA 0.02 0.05 0.40 -0.75 4.62 4.33 3ihyE1 PHE 703 HB2 -0.13 -0.03 0.03 -0.04 3.15 2.98 3ihyE1 PHE 703 HB3 -0.41 0.27 0.15 -0.04 3.06 3.03 3ihyE1 PHE 703 HD2 -0.27 0.03 -0.19 -0.04 7.28 6.81 3ihyE1 PHE 703 HE2 0.04 0.01 -0.18 -0.04 7.38 7.21 3ihyE1 PHE 703 HZ -0.12 -0.07 -0.20 -0.04 7.32 6.90 3ihyE1 PHE 704 H 0.04 0.42 -0.08 -0.55 8.34 8.17 3ihyE1 PHE 704 HA 0.09 0.04 0.40 -0.75 4.62 4.40 3ihyE1 PHE 704 HB2 0.03 0.07 0.06 -0.04 3.15 3.26 3ihyE1 PHE 704 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.98 3ihyE1 PHE 704 HD2 0.06 0.03 -0.11 -0.04 7.28 7.22 3ihyE1 PHE 704 HE2 -0.37 0.03 -0.09 -0.04 7.38 6.90 3ihyE1 PHE 704 HZ 0.03 0.02 -0.10 -0.04 7.32 7.23 3ihyE1 ARG 705 H 0.10 0.55 -0.24 -0.55 8.46 8.31 3ihyE1 ARG 705 HA 0.03 0.05 0.32 -0.75 4.34 3.99 3ihyE1 ARG 705 HB2 0.02 0.10 0.15 -0.04 1.90 2.13 3ihyE1 ARG 705 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 3ihyE1 ARG 705 HG2 0.00 -0.03 0.00 -0.04 1.67 1.60 3ihyE1 ARG 705 HG3 0.03 0.03 -0.11 -0.04 1.67 1.57 3ihyE1 ARG 705 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 3ihyE1 ARG 705 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.10 3ihyE1 LYS 706 H -0.12 0.48 -0.22 -0.55 8.42 8.01 3ihyE1 LYS 706 HA -0.21 0.00 0.41 -0.75 4.32 3.76 3ihyE1 LYS 706 HB2 -0.27 0.06 0.15 -0.04 1.87 1.76 3ihyE1 LYS 706 HB3 -0.69 0.01 0.18 -0.04 1.79 1.25 3ihyE1 LYS 706 HG2 -0.87 -0.00 -0.13 -0.04 1.46 0.41 3ihyE1 LYS 706 HG3 -0.34 -0.03 0.04 -0.04 1.46 1.09 3ihyE1 LYS 706 HD2 -0.24 -0.00 -0.01 -0.04 1.69 1.40 3ihyE1 LYS 706 HD3 -0.54 -0.02 -0.01 -0.04 1.68 1.07 3ihyE1 LYS 706 HE2 -0.59 -0.00 -0.04 -0.04 2.99 2.32 3ihyE1 LYS 706 HE3 -0.22 -0.02 -0.02 -0.04 2.99 2.69 3ihyE1 TYR 707 H -0.21 0.55 -0.04 -0.55 8.29 8.04 3ihyE1 TYR 707 HA -0.10 0.10 0.41 -0.75 4.56 4.21 3ihyE1 TYR 707 HB2 -0.36 0.05 0.09 -0.04 3.06 2.80 3ihyE1 TYR 707 HB3 -0.13 -0.06 0.12 -0.04 2.98 2.86 3ihyE1 TYR 707 HD2 -0.72 0.10 0.04 -0.04 7.15 6.52 3ihyE1 TYR 707 HE2 -0.19 -0.03 -0.02 -0.04 6.85 6.57 3ihyE1 ALA 708 H 0.05 0.55 -0.24 -0.55 8.40 8.21 3ihyE1 ALA 708 HA 0.04 0.08 0.63 -0.75 4.34 4.33 3ihyE1 ALA 708 HB3 0.06 -0.04 0.13 -0.04 1.41 1.52 3ihyE1 PRO 709 HA 0.02 0.20 0.64 -0.51 4.44 4.79 3ihyE1 PRO 709 HB2 -0.01 -0.14 -0.03 -0.04 2.28 2.06 3ihyE1 PRO 709 HB3 -0.02 0.25 0.21 -0.04 2.02 2.42 3ihyE1 PRO 709 HG2 -0.01 -0.14 0.08 -0.04 2.03 1.92 3ihyE1 PRO 709 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 3ihyE1 PRO 709 HD2 0.00 0.00 0.01 -0.04 3.68 3.65 3ihyE1 PRO 709 HD3 -0.03 0.35 -0.19 -0.04 3.65 3.75 3ihyE1 SER 710 H 0.01 0.88 0.00 -0.55 8.46 8.80 3ihyE1 SER 710 HA 0.00 0.14 0.78 -0.75 4.49 4.66 3ihyE1 SER 710 HB2 0.01 0.07 -0.18 -0.04 3.95 3.80 3ihyE1 SER 710 HB3 0.01 0.06 -0.44 -0.04 3.93 3.52 3ihyE1 GLU 711 H 0.00 0.20 0.04 -0.55 8.60 8.29 3ihyE1 GLU 711 HA 0.00 0.09 0.43 -0.75 4.29 4.06 3ihyE1 GLU 711 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 3ihyE1 GLU 711 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 3ihyE1 GLU 711 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 3ihyE1 GLU 711 HG3 0.00 0.05 -0.28 -0.04 2.34 2.08 3ihyE1 ASN 712 H 0.01 -0.02 -0.28 -0.55 8.53 7.69 3ihyE1 ASN 712 HA 0.01 0.21 0.56 -0.75 4.76 4.78 3ihyE1 ASN 712 HB2 0.01 -0.06 0.02 -0.04 2.88 2.81 3ihyE1 ASN 712 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 3ihyE1 ASN 712 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 3ihyE1 ASN 712 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 3ihyE1 GLY 713 H 0.01 0.09 -0.40 -0.55 8.43 7.58 3ihyE1 GLY 713 HA2 0.01 -0.09 0.31 -0.51 4.01 3.73 3ihyE1 GLY 713 HA3 0.01 0.23 0.09 -0.51 4.01 3.83 3ihyE1 PRO 714 HA 0.02 0.03 0.64 -0.51 4.44 4.62 3ihyE1 PRO 714 HB2 0.04 0.05 -0.02 -0.04 2.28 2.30 3ihyE1 PRO 714 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 3ihyE1 PRO 714 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 3ihyE1 PRO 714 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 3ihyE1 PRO 714 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 3ihyE1 PRO 714 HD3 0.02 0.09 0.17 -0.04 3.65 3.88 3ihyE1 ASN 715 H 0.02 0.11 0.18 -0.55 8.53 8.29 3ihyE1 ASN 715 HA 0.02 0.03 0.31 -0.75 4.76 4.36 3ihyE1 ASN 715 HB2 0.04 0.10 0.01 -0.04 2.88 2.99 3ihyE1 ASN 715 HB3 0.02 -0.00 0.19 -0.04 2.79 2.96 3ihyE1 ASN 715 HD21 0.01 0.01 0.06 -0.04 7.03 7.08 3ihyE1 ASN 715 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 3ihyE1 GLY 716 H 0.02 0.42 -0.47 -0.55 8.43 7.84 3ihyE1 GLY 716 HA2 0.01 0.17 0.18 -0.51 4.01 3.86 3ihyE1 GLY 716 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 3ihyE1 ILE 717 H 0.02 0.63 -0.48 -0.55 8.25 7.88 3ihyE1 ILE 717 HA 0.03 0.23 0.70 -0.75 4.18 4.39 3ihyE1 ILE 717 HB 0.02 0.04 -0.06 -0.04 1.89 1.86 3ihyE1 ILE 717 HG12 0.11 -0.02 -0.31 -0.04 1.49 1.24 3ihyE1 ILE 717 HG13 0.06 0.13 -0.33 -0.04 1.21 1.02 3ihyE1 ILE 717 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 3ihyE1 ILE 717 HD13 0.15 -0.04 -0.05 -0.04 0.88 0.90 3ihyE1 SER 718 H -0.00 0.66 0.19 -0.55 8.46 8.77 3ihyE1 SER 718 HA 0.00 -0.03 0.33 -0.75 4.49 4.03 3ihyE1 SER 718 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 3ihyE1 SER 718 HB3 -0.00 0.30 0.04 -0.04 3.93 4.22 3ihyE1 ALA 719 H 0.00 0.14 0.21 -0.55 8.40 8.20 3ihyE1 ALA 719 HA 0.00 0.14 0.38 -0.75 4.34 4.11 3ihyE1 ALA 719 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3ihyE1 GLU 720 H -0.00 0.05 -0.18 -0.55 8.60 7.93 3ihyE1 GLU 720 HA 0.01 0.11 0.48 -0.75 4.29 4.14 3ihyE1 GLU 720 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 3ihyE1 GLU 720 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 3ihyE1 GLU 720 HG2 0.01 0.00 -0.00 -0.04 2.34 2.31 3ihyE1 GLU 720 HG3 0.01 0.00 0.03 -0.04 2.34 2.35 3ihyE1 VAL 721 H -0.04 0.09 -0.18 -0.55 8.24 7.56 3ihyE1 VAL 721 HA -0.07 0.22 0.31 -0.75 4.13 3.84 3ihyE1 VAL 721 HB -0.13 0.03 0.09 -0.04 2.12 2.06 3ihyE1 VAL 721 HG13 -0.63 -0.00 -0.30 -0.04 0.97 -0.00 3ihyE1 VAL 721 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.85 3ihyE1 MET 722 H -0.09 0.49 -0.23 -0.55 8.47 8.10 3ihyE1 MET 722 HA -0.08 0.05 0.41 -0.75 4.52 4.15 3ihyE1 MET 722 HB2 -0.04 0.09 -0.03 -0.04 2.15 2.13 3ihyE1 MET 722 HB3 0.00 0.03 0.00 -0.04 2.03 2.03 3ihyE1 MET 722 HG2 0.05 -0.01 -0.03 -0.04 2.63 2.60 3ihyE1 MET 722 HG3 0.08 -0.06 -0.08 -0.04 2.56 2.46 3ihyE1 MET 722 HE3 0.01 0.05 -0.05 -0.04 2.10 2.07 3ihyE1 ASP 723 H 0.01 0.35 -0.50 -0.55 8.40 7.70 3ihyE1 ASP 723 HA 0.06 0.00 0.50 -0.75 4.63 4.44 3ihyE1 ASP 723 HB2 0.03 0.12 0.20 -0.04 2.71 3.01 3ihyE1 ASP 723 HB3 0.03 0.14 0.28 -0.04 2.70 3.11 3ihyE1 THR 724 H 0.03 0.50 0.04 -0.55 8.28 8.31 3ihyE1 THR 724 HA 0.06 -0.02 0.31 -0.75 4.39 4.00 3ihyE1 THR 724 HB 0.05 0.20 0.11 -0.04 4.32 4.63 3ihyE1 THR 724 HG23 0.10 0.01 -0.43 -0.04 1.22 0.86 3ihyE1 TYR 725 H 0.14 0.34 -0.48 -0.55 8.29 7.74 3ihyE1 TYR 725 HA 0.10 0.18 0.52 -0.75 4.56 4.61 3ihyE1 TYR 725 HB2 -0.08 0.08 0.12 -0.04 3.06 3.14 3ihyE1 TYR 725 HB3 -0.00 0.03 0.14 -0.04 2.98 3.11 3ihyE1 TYR 725 HD2 0.20 0.08 -0.10 -0.04 7.15 7.29 3ihyE1 TYR 725 HE2 0.07 -0.04 -0.14 -0.04 6.85 6.71 3ihyE1 VAL 726 H 0.18 0.56 -0.04 -0.55 8.24 8.38 3ihyE1 VAL 726 HA 0.04 -0.05 0.34 -0.75 4.13 3.70 3ihyE1 VAL 726 HB 0.11 0.16 0.21 -0.04 2.12 2.56 3ihyE1 VAL 726 HG13 0.13 -0.04 -0.16 -0.04 0.97 0.86 3ihyE1 VAL 726 HG23 0.18 -0.01 0.08 -0.04 0.95 1.16 3ihyE1 LYS 727 H 0.07 0.55 -0.35 -0.55 8.42 8.13 3ihyE1 LYS 727 HA 0.05 -0.00 0.40 -0.75 4.32 4.01 3ihyE1 LYS 727 HB2 0.06 0.09 0.05 -0.04 1.87 2.03 3ihyE1 LYS 727 HB3 0.05 -0.09 -0.07 -0.04 1.79 1.64 3ihyE1 LYS 727 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 3ihyE1 LYS 727 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 3ihyE1 LYS 727 HD2 0.04 -0.02 -0.25 -0.04 1.69 1.42 3ihyE1 LYS 727 HD3 0.04 0.03 -0.05 -0.04 1.68 1.65 3ihyE1 LYS 727 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3ihyE1 LYS 727 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 3ihyE1 SER 728 H 0.07 0.64 0.04 -0.55 8.46 8.67 3ihyE1 SER 728 HA 0.14 0.09 0.41 -0.75 4.49 4.38 3ihyE1 SER 728 HB2 0.32 0.12 0.20 -0.04 3.95 4.55 3ihyE1 SER 728 HB3 0.18 0.20 0.22 -0.04 3.93 4.49 3ihyE1 CYS 729 H -0.04 0.69 -0.08 -0.55 8.50 8.51 3ihyE1 CYS 729 HA 0.09 -0.03 0.39 -0.75 4.58 4.28 3ihyE1 CYS 729 HB2 -0.01 0.15 0.09 -0.04 2.97 3.16 3ihyE1 CYS 729 HB3 -0.08 -0.08 -0.06 -0.04 2.97 2.71 3ihyE1 ALA 730 H 0.20 0.46 -0.34 -0.55 8.40 8.18 3ihyE1 ALA 730 HA -0.04 -0.05 0.28 -0.75 4.34 3.78 3ihyE1 ALA 730 HB3 -0.05 0.06 0.14 -0.04 1.41 1.51 3ihyE1 GLY 731 H 0.07 0.55 -0.07 -0.55 8.43 8.44 3ihyE1 GLY 731 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 3ihyE1 GLY 731 HA3 -0.06 0.02 0.32 -0.51 4.01 3.78 3ihyE1 TYR 732 H 0.24 0.77 0.03 -0.55 8.29 8.78 3ihyE1 TYR 732 HA 0.05 -0.05 0.41 -0.75 4.56 4.21 3ihyE1 TYR 732 HB2 0.20 0.19 0.09 -0.04 3.06 3.50 3ihyE1 TYR 732 HB3 0.14 -0.03 0.00 -0.04 2.98 3.04 3ihyE1 TYR 732 HD2 0.13 0.13 0.04 -0.04 7.15 7.40 3ihyE1 TYR 732 HE2 0.20 0.07 0.09 -0.04 6.85 7.18 3ihyE1 CYS 733 H 0.19 0.62 -0.34 -0.55 8.50 8.42 3ihyE1 CYS 733 HA 0.13 0.02 0.40 -0.75 4.58 4.37 3ihyE1 CYS 733 HB2 0.29 -0.03 0.02 -0.04 2.97 3.21 3ihyE1 CYS 733 HB3 0.11 0.16 0.13 -0.04 2.97 3.33 3ihyE1 VAL 734 H 0.02 0.56 -0.02 -0.55 8.24 8.26 3ihyE1 VAL 734 HA 0.01 0.03 0.55 -0.75 4.13 3.96 3ihyE1 VAL 734 HB 0.04 0.10 0.17 -0.04 2.12 2.38 3ihyE1 VAL 734 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.91 3ihyE1 VAL 734 HG23 -0.06 0.04 0.11 -0.04 0.95 1.00 3ihyE1 ILE 735 H 0.02 0.74 -0.01 -0.55 8.25 8.45 3ihyE1 ILE 735 HA 0.02 0.02 0.28 -0.75 4.18 3.75 3ihyE1 ILE 735 HB -0.08 0.04 0.09 -0.04 1.89 1.90 3ihyE1 ILE 735 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 3ihyE1 ILE 735 HG13 -0.03 0.07 0.01 -0.04 1.21 1.22 3ihyE1 ILE 735 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 3ihyE1 ILE 735 HD13 -0.18 -0.03 -0.07 -0.04 0.88 0.56 3ihyE1 THR 736 H 0.04 0.71 -0.07 -0.55 8.28 8.41 3ihyE1 THR 736 HA 0.01 -0.05 0.43 -0.75 4.39 4.03 3ihyE1 THR 736 HB -0.01 0.04 0.05 -0.04 4.32 4.35 3ihyE1 THR 736 HG23 -0.23 -0.04 0.03 -0.04 1.22 0.93 3ihyE1 TYR 737 H 0.13 0.36 -0.36 -0.55 8.29 7.86 3ihyE1 TYR 737 HA -0.05 0.15 0.56 -0.75 4.56 4.47 3ihyE1 TYR 737 HB2 -0.08 -0.06 0.15 -0.04 3.06 3.03 3ihyE1 TYR 737 HB3 -0.10 0.16 0.24 -0.04 2.98 3.25 3ihyE1 TYR 737 HD2 -0.13 0.11 -0.02 -0.04 7.15 7.07 3ihyE1 TYR 737 HE2 -0.11 0.03 -0.02 -0.04 6.85 6.70 3ihyE1 ILE 738 H -0.05 0.50 -0.02 -0.55 8.25 8.13 3ihyE1 ILE 738 HA -0.63 0.04 0.34 -0.75 4.18 3.18 3ihyE1 ILE 738 HB -0.13 0.06 0.12 -0.04 1.89 1.90 3ihyE1 ILE 738 HG12 -0.52 -0.03 -0.07 -0.04 1.49 0.83 3ihyE1 ILE 738 HG13 -0.03 0.03 0.04 -0.04 1.21 1.20 3ihyE1 ILE 738 HG23 -0.43 -0.01 -0.16 -0.04 0.93 0.29 3ihyE1 ILE 738 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.86 3ihyE1 LEU 739 H -0.11 0.38 -0.28 -0.55 8.37 7.82 3ihyE1 LEU 739 HA -0.15 0.08 0.54 -0.75 4.35 4.07 3ihyE1 LEU 739 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 3ihyE1 LEU 739 HB3 -0.01 -0.12 0.10 -0.04 1.64 1.57 3ihyE1 LEU 739 HG -0.03 0.24 0.04 -0.04 1.64 1.85 3ihyE1 LEU 739 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 3ihyE1 LEU 739 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 3ihyE1 GLY 740 H -0.14 0.49 -0.39 -0.55 8.43 7.84 3ihyE1 GLY 740 HA2 -0.05 0.20 0.33 -0.51 4.01 3.98 3ihyE1 GLY 740 HA3 -0.06 -0.17 0.44 -0.51 4.01 3.70 3ihyE1 VAL 741 H 0.02 0.29 -0.10 -0.55 8.24 7.90 3ihyE1 VAL 741 HA 0.12 0.11 0.53 -0.75 4.13 4.13 3ihyE1 VAL 741 HB 0.21 -0.10 0.03 -0.04 2.12 2.22 3ihyE1 VAL 741 HG13 0.06 0.01 0.12 -0.04 0.97 1.12 3ihyE1 VAL 741 HG23 0.20 -0.01 -0.16 -0.04 0.95 0.94 3ihyE1 GLY 742 H 0.14 0.76 0.32 -0.55 8.43 9.11 3ihyE1 GLY 742 HA2 0.02 0.12 0.68 -0.51 4.01 4.31 3ihyE1 GLY 742 HA3 0.06 0.20 0.41 -0.51 4.01 4.17 3ihyE1 ASP 743 H -0.13 0.11 0.18 -0.55 8.40 8.02 3ihyE1 ASP 743 HA -0.23 -0.05 0.38 -0.75 4.63 3.97 3ihyE1 ASP 743 HB2 -1.03 -0.01 -0.03 -0.04 2.71 1.60 3ihyE1 ASP 743 HB3 -0.27 0.18 0.00 -0.04 2.70 2.57 3ihyE1 ARG 744 H -0.09 0.09 -0.10 -0.55 8.46 7.80 3ihyE1 ARG 744 HA -0.18 0.28 0.48 -0.75 4.34 4.17 3ihyE1 ARG 744 HB2 -0.02 -0.04 0.00 -0.04 1.90 1.80 3ihyE1 ARG 744 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 3ihyE1 ARG 744 HG2 0.00 0.04 -0.38 -0.04 1.67 1.29 3ihyE1 ARG 744 HG3 0.05 0.05 -0.08 -0.04 1.67 1.66 3ihyE1 ARG 744 HD2 0.09 -0.02 -0.13 -0.04 3.22 3.11 3ihyE1 ARG 744 HD3 0.19 -0.10 -0.10 -0.04 3.22 3.16 3ihyE1 HIS 745 H -0.37 0.21 -0.31 -0.55 8.41 7.39 3ihyE1 HIS 745 HA -0.07 0.14 0.39 -0.75 4.63 4.33 3ihyE1 HIS 745 HB2 -0.08 -0.10 0.11 -0.04 3.26 3.16 3ihyE1 HIS 745 HB3 -0.08 0.08 0.05 -0.04 3.20 3.20 3ihyE1 HIS 745 HD2 -0.11 0.03 -0.02 -0.04 6.97 6.82 3ihyE1 HIS 745 HE1 -0.09 0.04 -0.15 -0.04 7.75 7.51 3ihyE1 LEU 746 H 0.06 0.18 0.13 -0.55 8.37 8.19 3ihyE1 LEU 746 HA -0.07 0.19 0.30 -0.75 4.35 4.02 3ihyE1 LEU 746 HB2 -0.03 0.04 0.10 -0.04 1.64 1.70 3ihyE1 LEU 746 HB3 -0.06 -0.09 0.10 -0.04 1.64 1.55 3ihyE1 LEU 746 HG -0.04 0.04 0.04 -0.04 1.64 1.64 3ihyE1 LEU 746 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 3ihyE1 LEU 746 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 3ihyE1 ASP 747 H 0.45 0.11 -0.49 -0.55 8.40 7.92 3ihyE1 ASP 747 HA -0.04 0.08 0.90 -0.75 4.63 4.81 3ihyE1 ASP 747 HB2 0.11 0.01 0.01 -0.04 2.71 2.79 3ihyE1 ASP 747 HB3 0.05 0.06 0.05 -0.04 2.70 2.82 3ihyE1 ASN 748 H -0.13 0.51 0.03 -0.55 8.53 8.40 3ihyE1 ASN 748 HA -0.22 0.13 0.82 -0.75 4.76 4.74 3ihyE1 ASN 748 HB2 -0.38 0.13 0.08 -0.04 2.88 2.67 3ihyE1 ASN 748 HB3 -0.29 0.16 0.24 -0.04 2.79 2.87 3ihyE1 ASN 748 HD21 -0.75 -0.14 0.13 -0.04 7.03 6.24 3ihyE1 ASN 748 HD22 -0.67 0.23 0.36 -0.04 7.74 7.63 3ihyE1 LEU 749 H -0.23 -0.01 -0.28 -0.55 8.37 7.30 3ihyE1 LEU 749 HA -0.56 0.38 0.95 -0.75 4.35 4.35 3ihyE1 LEU 749 HB2 -0.23 -0.14 0.11 -0.04 1.64 1.33 3ihyE1 LEU 749 HB3 -0.28 -0.01 -0.01 -0.04 1.64 1.30 3ihyE1 LEU 749 HG -0.64 0.09 -0.04 -0.04 1.64 1.01 3ihyE1 LEU 749 HD13 -0.31 0.06 -0.30 -0.04 0.93 0.33 3ihyE1 LEU 749 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 3ihyE1 LEU 750 H -0.69 0.58 0.12 -0.55 8.37 7.84 3ihyE1 LEU 750 HA -0.37 0.14 0.88 -0.75 4.35 4.25 3ihyE1 LEU 750 HB2 -1.58 0.02 -0.15 -0.04 1.64 -0.12 3ihyE1 LEU 750 HB3 -0.62 -0.01 -0.18 -0.04 1.64 0.79 3ihyE1 LEU 750 HG -0.27 -0.03 -0.32 -0.04 1.64 0.98 3ihyE1 LEU 750 HD13 -0.29 0.03 -0.53 -0.04 0.93 0.10 3ihyE1 LEU 750 HD23 -0.30 0.01 -0.21 -0.04 0.89 0.36 3ihyE1 LEU 751 H -0.26 0.36 0.21 -0.55 8.37 8.14 3ihyE1 LEU 751 HA -0.03 0.30 0.90 -0.75 4.35 4.78 3ihyE1 LEU 751 HB2 -0.24 -0.05 -0.23 -0.04 1.64 1.08 3ihyE1 LEU 751 HB3 -0.39 -0.02 0.02 -0.04 1.64 1.21 3ihyE1 LEU 751 HG -0.20 0.06 -0.22 -0.04 1.64 1.24 3ihyE1 LEU 751 HD13 0.31 0.03 -0.15 -0.04 0.93 1.09 3ihyE1 LEU 751 HD23 -0.64 -0.03 -0.09 -0.04 0.89 0.09 3ihyE1 THR 752 H 0.18 0.65 0.20 -0.55 8.28 8.77 3ihyE1 THR 752 HA 0.13 0.19 1.01 -0.75 4.39 4.96 3ihyE1 THR 752 HB 0.13 0.07 0.17 -0.04 4.32 4.65 3ihyE1 THR 752 HG23 0.24 0.10 -0.09 -0.04 1.22 1.43 3ihyE1 LYS 753 H 0.18 0.23 0.11 -0.55 8.42 8.38 3ihyE1 LYS 753 HA 0.55 0.12 0.31 -0.75 4.32 4.54 3ihyE1 LYS 753 HB2 0.07 -0.01 0.03 -0.04 1.87 1.92 3ihyE1 LYS 753 HB3 0.05 0.11 0.07 -0.04 1.79 1.98 3ihyE1 LYS 753 HG2 -0.24 0.03 -0.02 -0.04 1.46 1.19 3ihyE1 LYS 753 HG3 0.05 -0.05 0.02 -0.04 1.46 1.43 3ihyE1 LYS 753 HD2 -0.11 0.01 -0.00 -0.04 1.69 1.55 3ihyE1 LYS 753 HD3 -0.58 0.05 0.01 -0.04 1.68 1.12 3ihyE1 LYS 753 HE2 -0.64 0.02 -0.03 -0.04 2.99 2.30 3ihyE1 LYS 753 HE3 -0.19 -0.03 -0.04 -0.04 2.99 2.69 3ihyE1 THR 754 H 0.17 -0.01 -0.46 -0.55 8.28 7.43 3ihyE1 THR 754 HA 0.08 0.23 0.76 -0.75 4.39 4.71 3ihyE1 THR 754 HB 0.06 0.03 0.12 -0.04 4.32 4.48 3ihyE1 THR 754 HG23 0.07 0.01 -0.06 -0.04 1.22 1.20 3ihyE1 GLY 755 H 0.25 0.45 -0.29 -0.55 8.43 8.29 3ihyE1 GLY 755 HA2 0.01 0.03 0.19 -0.51 4.01 3.74 3ihyE1 GLY 755 HA3 -0.03 0.24 0.59 -0.51 4.01 4.30 3ihyE1 LYS 756 H 0.17 -0.04 -0.29 -0.55 8.42 7.71 3ihyE1 LYS 756 HA 0.19 0.18 0.44 -0.75 4.32 4.38 3ihyE1 LYS 756 HB2 0.17 -0.18 0.04 -0.04 1.87 1.87 3ihyE1 LYS 756 HB3 0.25 0.03 -0.15 -0.04 1.79 1.88 3ihyE1 LYS 756 HG2 0.14 0.34 -0.03 -0.04 1.46 1.88 3ihyE1 LYS 756 HG3 0.11 -0.05 -0.06 -0.04 1.46 1.42 3ihyE1 LYS 756 HD2 0.07 -0.08 -0.07 -0.04 1.69 1.57 3ihyE1 LYS 756 HD3 0.07 -0.05 -0.10 -0.04 1.68 1.55 3ihyE1 LYS 756 HE2 0.02 0.02 -0.13 -0.04 2.99 2.85 3ihyE1 LYS 756 HE3 0.06 0.10 -0.16 -0.04 2.99 2.95 3ihyE1 LEU 757 H 0.19 0.22 0.25 -0.55 8.37 8.48 3ihyE1 LEU 757 HA 0.07 0.24 1.03 -0.75 4.35 4.93 3ihyE1 LEU 757 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 3ihyE1 LEU 757 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 3ihyE1 LEU 757 HG -0.16 0.07 -0.12 -0.04 1.64 1.39 3ihyE1 LEU 757 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.84 3ihyE1 LEU 757 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.68 3ihyE1 PHE 758 H -0.32 0.61 0.20 -0.55 8.34 8.28 3ihyE1 PHE 758 HA -0.85 0.11 0.27 -0.75 4.62 3.41 3ihyE1 PHE 758 HB2 -0.13 -0.02 0.21 -0.04 3.15 3.17 3ihyE1 PHE 758 HB3 0.03 0.08 -0.03 -0.04 3.06 3.10 3ihyE1 PHE 758 HD2 0.10 0.10 -0.35 -0.04 7.28 7.09 3ihyE1 PHE 758 HE2 -0.11 -0.00 -0.26 -0.04 7.38 6.96 3ihyE1 PHE 758 HZ -0.16 0.06 -0.23 -0.04 7.32 6.95 3ihyE1 HIS 759 H -0.13 0.18 0.18 -0.55 8.41 8.09 3ihyE1 HIS 759 HA -0.22 0.37 1.10 -0.75 4.63 5.12 3ihyE1 HIS 759 HB2 0.16 -0.08 0.08 -0.04 3.26 3.39 3ihyE1 HIS 759 HB3 0.02 0.09 -0.03 -0.04 3.20 3.23 3ihyE1 HIS 759 HD2 -0.44 -0.09 -0.18 -0.04 6.97 6.22 3ihyE1 HIS 759 HE1 -0.02 0.04 -0.09 -0.04 7.75 7.64 3ihyE1 ILE 760 H -0.22 0.65 0.32 -0.55 8.25 8.46 3ihyE1 ILE 760 HA 0.09 0.13 0.66 -0.75 4.18 4.31 3ihyE1 ILE 760 HB -0.04 -0.10 0.08 -0.04 1.89 1.78 3ihyE1 ILE 760 HG12 -0.22 -0.01 -0.13 -0.04 1.49 1.08 3ihyE1 ILE 760 HG13 -0.19 0.03 -0.07 -0.04 1.21 0.94 3ihyE1 ILE 760 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.74 3ihyE1 ILE 760 HD13 -0.13 0.02 -0.07 -0.04 0.88 0.65 3ihyE1 ASP 761 H -0.13 0.08 0.06 -0.55 8.40 7.87 3ihyE1 ASP 761 HA -0.07 -0.08 0.35 -0.75 4.63 4.07 3ihyE1 ASP 761 HB2 -0.10 -0.03 -0.09 -0.04 2.71 2.45 3ihyE1 ASP 761 HB3 -0.20 0.25 0.11 -0.04 2.70 2.82 3ihyE1 PHE 762 H 0.15 0.09 -0.03 -0.55 8.34 7.99 3ihyE1 PHE 762 HA 0.08 0.34 0.56 -0.75 4.62 4.84 3ihyE1 PHE 762 HB2 0.06 -0.08 -0.02 -0.04 3.15 3.08 3ihyE1 PHE 762 HB3 0.06 0.06 -0.01 -0.04 3.06 3.14 3ihyE1 PHE 762 HD2 0.08 -0.00 -0.12 -0.04 7.28 7.20 3ihyE1 PHE 762 HE2 0.12 0.05 -0.13 -0.04 7.38 7.38 3ihyE1 PHE 762 HZ 0.21 0.08 -0.22 -0.04 7.32 7.35 3ihyE1 GLY 763 H 0.11 0.29 -0.42 -0.55 8.43 7.87 3ihyE1 GLY 763 HA2 0.08 0.01 0.36 -0.51 4.01 3.94 3ihyE1 GLY 763 HA3 0.16 0.04 0.21 -0.51 4.01 3.91 3ihyE1 TYR 764 H 0.28 0.17 -0.40 -0.55 8.29 7.78 3ihyE1 TYR 764 HA 0.04 0.16 0.81 -0.75 4.56 4.81 3ihyE1 TYR 764 HB2 0.02 0.06 -0.14 -0.04 3.06 2.95 3ihyE1 TYR 764 HB3 0.02 0.26 -0.19 -0.04 2.98 3.03 3ihyE1 TYR 764 HD2 0.01 -0.07 -0.45 -0.04 7.15 6.60 3ihyE1 TYR 764 HE2 0.01 0.02 -0.23 -0.04 6.85 6.61 3ihyE1 ILE 765 H 0.05 0.15 0.04 -0.55 8.25 7.95 3ihyE1 ILE 765 HA 0.09 0.29 0.80 -0.75 4.18 4.61 3ihyE1 ILE 765 HB 0.05 0.12 0.09 -0.04 1.89 2.11 3ihyE1 ILE 765 HG12 0.06 -0.07 -0.11 -0.04 1.49 1.34 3ihyE1 ILE 765 HG13 0.04 0.05 -0.25 -0.04 1.21 1.01 3ihyE1 ILE 765 HG23 0.15 -0.02 -0.28 -0.04 0.93 0.75 3ihyE1 ILE 765 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.84 3ihyE1 LEU 766 H -0.01 0.65 0.20 -0.55 8.37 8.66 3ihyE1 LEU 766 HA -0.08 0.14 0.25 -0.75 4.35 3.91 3ihyE1 LEU 766 HB2 -0.02 0.07 -0.07 -0.04 1.64 1.58 3ihyE1 LEU 766 HB3 -0.06 -0.00 0.15 -0.04 1.64 1.69 3ihyE1 LEU 766 HG -0.02 -0.10 -0.14 -0.04 1.64 1.34 3ihyE1 LEU 766 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 3ihyE1 LEU 766 HD23 -0.25 0.04 -0.01 -0.04 0.89 0.62 3ihyE1 GLY 767 H 0.00 0.41 -0.05 -0.55 8.43 8.24 3ihyE1 GLY 767 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 3ihyE1 GLY 767 HA3 -0.01 0.04 0.35 -0.51 4.01 3.89 3ihyE1 ARG 768 H 0.04 0.36 -0.54 -0.55 8.46 7.76 3ihyE1 ARG 768 HA 0.07 0.06 0.67 -0.75 4.34 4.39 3ihyE1 ARG 768 HB2 0.03 0.20 0.09 -0.04 1.90 2.17 3ihyE1 ARG 768 HB3 0.09 -0.11 -0.12 -0.04 1.80 1.61 3ihyE1 ARG 768 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 3ihyE1 ARG 768 HG3 -0.00 0.06 0.02 -0.04 1.67 1.71 3ihyE1 ARG 768 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 3ihyE1 ARG 768 HD3 -0.10 -0.03 0.02 -0.04 3.22 3.07 3ihyE1 ASP 769 H 0.16 0.33 0.16 -0.55 8.40 8.50 3ihyE1 ASP 769 HA 0.11 -0.03 0.48 -0.75 4.63 4.43 3ihyE1 ASP 769 HB2 0.05 0.19 -0.26 -0.04 2.71 2.65 3ihyE1 ASP 769 HB3 0.04 0.20 -0.01 -0.04 2.70 2.88 3ihyE1 PRO 770 HA 0.15 0.11 0.49 -0.51 4.44 4.68 3ihyE1 PRO 770 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 3ihyE1 PRO 770 HB3 -0.16 0.02 0.09 -0.04 2.02 1.93 3ihyE1 PRO 770 HG2 -0.14 0.02 0.09 -0.04 2.03 1.96 3ihyE1 PRO 770 HG3 -0.34 0.01 0.09 -0.04 2.03 1.75 3ihyE1 PRO 770 HD2 -0.26 -0.04 0.29 -0.04 3.68 3.63 3ihyE1 PRO 770 HD3 -1.16 0.15 0.13 -0.04 3.65 2.72 3ihyE1 LYS 771 H -0.03 -0.00 -0.19 -0.55 8.42 7.64 3ihyE1 LYS 771 HA 0.00 0.14 0.64 -0.75 4.32 4.34 3ihyE1 LYS 771 HB2 -0.03 -0.15 0.03 -0.04 1.87 1.69 3ihyE1 LYS 771 HB3 -0.01 0.13 -0.13 -0.04 1.79 1.74 3ihyE1 LYS 771 HG2 -0.01 0.09 0.02 -0.04 1.46 1.52 3ihyE1 LYS 771 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 3ihyE1 LYS 771 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 3ihyE1 LYS 771 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 3ihyE1 LYS 771 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3ihyE1 LYS 771 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.99 3ihyE1 PRO 772 HA 0.02 0.18 0.67 -0.51 4.44 4.80 3ihyE1 PRO 772 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3ihyE1 PRO 772 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 3ihyE1 PRO 772 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 3ihyE1 PRO 772 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 3ihyE1 PRO 772 HD2 0.00 0.08 0.16 -0.04 3.68 3.87 3ihyE1 PRO 772 HD3 0.01 0.10 0.20 -0.04 3.65 3.92 3ihyE1 LEU 773 H 0.02 0.10 0.12 -0.55 8.37 8.07 3ihyE1 LEU 773 HA 0.02 0.04 0.33 -0.75 4.35 3.98 3ihyE1 LEU 773 HB2 0.01 0.12 -0.08 -0.04 1.64 1.64 3ihyE1 LEU 773 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 3ihyE1 LEU 773 HG 0.01 -0.06 -0.17 -0.04 1.64 1.37 3ihyE1 LEU 773 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3ihyE1 LEU 773 HD23 0.01 0.00 0.06 -0.04 0.89 0.93 3ihyE1 PRO 774 HA 0.01 0.11 0.48 -0.51 4.44 4.53 3ihyE1 PRO 774 HB2 0.02 0.14 -0.13 -0.04 2.28 2.26 3ihyE1 PRO 774 HB3 0.01 -0.10 -0.11 -0.04 2.02 1.79 3ihyE1 PRO 774 HG2 0.03 0.09 -0.07 -0.04 2.03 2.04 3ihyE1 PRO 774 HG3 0.03 0.03 -0.09 -0.04 2.03 1.97 3ihyE1 PRO 774 HD2 0.02 0.05 0.12 -0.04 3.68 3.83 3ihyE1 PRO 774 HD3 0.02 0.02 -0.02 -0.04 3.65 3.63 3ihyE1 PRO 775 HA 0.03 0.11 0.45 -0.51 4.44 4.52 3ihyE1 PRO 775 HB2 0.02 -0.02 0.00 -0.04 2.28 2.25 3ihyE1 PRO 775 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3ihyE1 PRO 775 HG2 0.01 0.01 -0.14 -0.04 2.03 1.88 3ihyE1 PRO 775 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 3ihyE1 PRO 775 HD2 0.01 0.02 0.13 -0.04 3.68 3.79 3ihyE1 PRO 775 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 3ihyE1 PRO 776 HA 0.07 0.17 0.32 -0.51 4.44 4.49 3ihyE1 PRO 776 HB2 0.24 0.04 0.01 -0.04 2.28 2.53 3ihyE1 PRO 776 HB3 0.10 0.03 0.07 -0.04 2.02 2.19 3ihyE1 PRO 776 HG2 0.06 0.00 0.03 -0.04 2.03 2.08 3ihyE1 PRO 776 HG3 0.10 0.01 0.06 -0.04 2.03 2.15 3ihyE1 PRO 776 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 3ihyE1 PRO 776 HD3 0.05 0.13 0.19 -0.04 3.65 3.98 3ihyE1 MET 777 H 0.04 0.11 -0.24 -0.55 8.47 7.83 3ihyE1 MET 777 HA 0.10 0.22 0.88 -0.75 4.52 4.96 3ihyE1 MET 777 HB2 -0.12 0.04 -0.11 -0.04 2.15 1.92 3ihyE1 MET 777 HB3 -0.05 -0.04 0.04 -0.04 2.03 1.94 3ihyE1 MET 777 HG2 -0.00 -0.09 -0.39 -0.04 2.63 2.10 3ihyE1 MET 777 HG3 -0.01 0.07 -0.12 -0.04 2.56 2.46 3ihyE1 MET 777 HE3 -0.18 0.02 -0.13 -0.04 2.10 1.77 3ihyE1 LYS 778 H 0.05 0.25 -0.04 -0.55 8.42 8.13 3ihyE1 LYS 778 HA 0.02 0.11 0.44 -0.75 4.32 4.13 3ihyE1 LYS 778 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 3ihyE1 LYS 778 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.66 3ihyE1 LYS 778 HG2 0.03 0.07 -0.50 -0.04 1.46 1.02 3ihyE1 LYS 778 HG3 0.05 0.08 -0.18 -0.04 1.46 1.37 3ihyE1 LYS 778 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 3ihyE1 LYS 778 HD3 0.01 -0.15 -0.10 -0.04 1.68 1.40 3ihyE1 LYS 778 HE2 0.03 -0.05 -0.24 -0.04 2.99 2.68 3ihyE1 LYS 778 HE3 0.03 0.12 -0.20 -0.04 2.99 2.89 3ihyE1 LEU 779 H 0.01 0.22 0.12 -0.55 8.37 8.18 3ihyE1 LEU 779 HA 0.04 0.20 0.79 -0.75 4.35 4.62 3ihyE1 LEU 779 HB2 0.03 0.07 -0.07 -0.04 1.64 1.62 3ihyE1 LEU 779 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 3ihyE1 LEU 779 HG 0.10 0.06 -0.22 -0.04 1.64 1.54 3ihyE1 LEU 779 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 3ihyE1 LEU 779 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 3ihyE1 ASN 780 H -0.03 0.17 0.12 -0.55 8.53 8.25 3ihyE1 ASN 780 HA -0.07 0.28 1.01 -0.75 4.76 5.23 3ihyE1 ASN 780 HB2 -0.04 0.04 0.06 -0.04 2.88 2.91 3ihyE1 ASN 780 HB3 -0.05 -0.30 -0.07 -0.04 2.79 2.32 3ihyE1 ASN 780 HD21 -0.03 0.20 -0.17 -0.04 7.03 6.98 3ihyE1 ASN 780 HD22 -0.01 -0.07 -0.51 -0.04 7.74 7.10 3ihyE1 LYS 781 H -0.15 0.29 0.16 -0.55 8.42 8.17 3ihyE1 LYS 781 HA -0.40 0.14 0.52 -0.75 4.32 3.83 3ihyE1 LYS 781 HB2 -0.15 -0.04 0.21 -0.04 1.87 1.85 3ihyE1 LYS 781 HB3 -0.15 0.01 -0.01 -0.04 1.79 1.60 3ihyE1 LYS 781 HG2 -0.76 -0.01 -0.01 -0.04 1.46 0.65 3ihyE1 LYS 781 HG3 -0.32 0.04 0.11 -0.04 1.46 1.25 3ihyE1 LYS 781 HD2 -0.23 0.34 0.10 -0.04 1.69 1.86 3ihyE1 LYS 781 HD3 -0.15 -0.05 0.07 -0.04 1.68 1.51 3ihyE1 LYS 781 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 3ihyE1 LYS 781 HE3 -0.07 -0.09 -0.00 -0.04 2.99 2.79 3ihyE1 GLU 782 H -0.07 0.16 -0.06 -0.55 8.60 8.08 3ihyE1 GLU 782 HA -0.00 0.12 0.25 -0.75 4.29 3.90 3ihyE1 GLU 782 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 3ihyE1 GLU 782 HB3 -0.03 0.10 0.07 -0.04 1.99 2.09 3ihyE1 GLU 782 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.19 3ihyE1 GLU 782 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.29 3ihyE1 MET 783 H -0.02 0.13 -0.55 -0.55 8.47 7.48 3ihyE1 MET 783 HA 0.11 0.12 0.62 -0.75 4.52 4.62 3ihyE1 MET 783 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.12 3ihyE1 MET 783 HB3 -0.03 0.07 0.09 -0.04 2.03 2.12 3ihyE1 MET 783 HG2 -0.04 -0.01 -0.17 -0.04 2.63 2.36 3ihyE1 MET 783 HG3 -0.02 0.03 -0.02 -0.04 2.56 2.51 3ihyE1 MET 783 HE3 0.01 -0.04 0.01 -0.04 2.10 2.04 3ihyE1 VAL 784 H 0.00 0.45 -0.02 -0.55 8.24 8.12 3ihyE1 VAL 784 HA -0.01 0.09 0.47 -0.75 4.13 3.94 3ihyE1 VAL 784 HB 0.19 0.14 0.14 -0.04 2.12 2.55 3ihyE1 VAL 784 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 3ihyE1 VAL 784 HG23 0.03 0.05 0.05 -0.04 0.95 1.05 3ihyE1 GLU 785 H 0.08 0.42 -0.17 -0.55 8.60 8.39 3ihyE1 GLU 785 HA 0.05 -0.03 0.44 -0.75 4.29 3.99 3ihyE1 GLU 785 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 3ihyE1 GLU 785 HB3 0.03 -0.02 0.02 -0.04 1.99 1.99 3ihyE1 GLU 785 HG2 0.10 -0.03 0.02 -0.04 2.34 2.39 3ihyE1 GLU 785 HG3 0.23 0.10 0.03 -0.04 2.34 2.67 3ihyE1 GLY 786 H 0.07 0.29 -0.52 -0.55 8.43 7.72 3ihyE1 GLY 786 HA2 -0.05 -0.13 0.41 -0.51 4.01 3.73 3ihyE1 GLY 786 HA3 -0.01 0.12 0.27 -0.51 4.01 3.88 3ihyE1 MET 787 H 0.17 0.35 -0.41 -0.55 8.47 8.03 3ihyE1 MET 787 HA 0.19 0.13 0.51 -0.75 4.52 4.61 3ihyE1 MET 787 HB2 0.15 0.07 -0.07 -0.04 2.15 2.26 3ihyE1 MET 787 HB3 0.18 -0.13 -0.01 -0.04 2.03 2.03 3ihyE1 MET 787 HG2 0.24 -0.00 -0.08 -0.04 2.63 2.75 3ihyE1 MET 787 HG3 0.32 0.08 -0.03 -0.04 2.56 2.89 3ihyE1 MET 787 HE3 -0.73 0.02 -0.11 -0.04 2.10 1.23 3ihyE1 GLY 788 H 0.06 0.42 -0.52 -0.55 8.43 7.84 3ihyE1 GLY 788 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 3ihyE1 GLY 788 HA3 0.04 0.05 0.64 -0.51 4.01 4.24 3ihyE1 GLY 789 H 0.01 0.25 -0.04 -0.55 8.43 8.11 3ihyE1 GLY 789 HA2 -0.12 0.03 0.22 -0.51 4.01 3.63 3ihyE1 GLY 789 HA3 -0.11 0.09 0.38 -0.51 4.01 3.86 3ihyE1 THR 790 H -0.38 0.17 0.11 -0.55 8.28 7.64 3ihyE1 THR 790 HA -0.97 0.09 0.24 -0.75 4.39 3.01 3ihyE1 THR 790 HB -0.43 0.06 0.07 -0.04 4.32 3.98 3ihyE1 THR 790 HG23 -0.52 0.00 0.01 -0.04 1.22 0.67 3ihyE1 GLN 791 H -0.13 0.02 -0.32 -0.55 8.47 7.49 3ihyE1 GLN 791 HA 0.01 0.18 0.70 -0.75 4.36 4.49 3ihyE1 GLN 791 HB2 -0.03 0.04 -0.04 -0.04 2.15 2.07 3ihyE1 GLN 791 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3ihyE1 GLN 791 HG2 -0.11 -0.10 -0.00 -0.04 2.40 2.15 3ihyE1 GLN 791 HG3 -0.05 0.02 -0.00 -0.04 2.39 2.31 3ihyE1 GLN 791 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 3ihyE1 GLN 791 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 3ihyE1 SER 792 H 0.03 0.41 -0.35 -0.55 8.46 8.00 3ihyE1 SER 792 HA 0.05 0.09 0.51 -0.75 4.49 4.38 3ihyE1 SER 792 HB2 0.07 -0.16 0.19 -0.04 3.95 4.01 3ihyE1 SER 792 HB3 0.04 0.26 0.04 -0.04 3.93 4.23 3ihyE1 GLU 793 H 0.06 0.17 0.21 -0.55 8.60 8.50 3ihyE1 GLU 793 HA 0.07 0.17 0.65 -0.75 4.29 4.43 3ihyE1 GLU 793 HB2 0.05 0.02 0.09 -0.04 2.09 2.20 3ihyE1 GLU 793 HB3 0.05 0.07 0.14 -0.04 1.99 2.20 3ihyE1 GLU 793 HG2 0.05 -0.08 0.19 -0.04 2.34 2.45 3ihyE1 GLU 793 HG3 0.05 0.02 -0.03 -0.04 2.34 2.34 3ihyE1 GLN 794 H 0.09 0.15 0.00 -0.55 8.47 8.16 3ihyE1 GLN 794 HA 0.09 0.07 0.42 -0.75 4.36 4.18 3ihyE1 GLN 794 HB2 0.12 0.20 0.15 -0.04 2.15 2.59 3ihyE1 GLN 794 HB3 0.15 0.01 -0.00 -0.04 2.02 2.13 3ihyE1 GLN 794 HG2 0.10 0.08 0.05 -0.04 2.40 2.60 3ihyE1 GLN 794 HG3 0.09 -0.00 0.06 -0.04 2.39 2.49 3ihyE1 GLN 794 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 3ihyE1 GLN 794 HE22 0.05 0.04 0.01 -0.04 7.69 7.75 3ihyE1 TYR 795 H 0.22 0.18 -0.51 -0.55 8.29 7.63 3ihyE1 TYR 795 HA 0.14 0.04 0.44 -0.75 4.56 4.42 3ihyE1 TYR 795 HB2 0.05 0.07 -0.05 -0.04 3.06 3.08 3ihyE1 TYR 795 HB3 0.05 0.24 -0.04 -0.04 2.98 3.20 3ihyE1 TYR 795 HD2 0.04 0.10 -0.04 -0.04 7.15 7.20 3ihyE1 TYR 795 HE2 0.11 0.01 -0.03 -0.04 6.85 6.90 3ihyE1 GLN 796 H 0.10 0.30 -0.35 -0.55 8.47 7.96 3ihyE1 GLN 796 HA -0.13 0.06 0.50 -0.75 4.36 4.03 3ihyE1 GLN 796 HB2 0.03 0.13 0.13 -0.04 2.15 2.40 3ihyE1 GLN 796 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 3ihyE1 GLN 796 HG2 0.11 0.18 0.07 -0.04 2.40 2.72 3ihyE1 GLN 796 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 3ihyE1 GLN 796 HE21 0.18 -0.03 -0.04 -0.04 6.97 7.04 3ihyE1 GLN 796 HE22 0.28 0.15 -0.07 -0.04 7.69 8.01 3ihyE1 GLU 797 H 0.03 0.37 -0.21 -0.55 8.60 8.25 3ihyE1 GLU 797 HA -0.03 0.02 0.49 -0.75 4.29 4.02 3ihyE1 GLU 797 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 3ihyE1 GLU 797 HB3 0.06 0.15 0.20 -0.04 1.99 2.37 3ihyE1 GLU 797 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 3ihyE1 GLU 797 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 3ihyE1 PHE 798 H 0.13 0.64 -0.02 -0.55 8.34 8.54 3ihyE1 PHE 798 HA -0.08 0.10 0.45 -0.75 4.62 4.34 3ihyE1 PHE 798 HB2 -0.00 -0.00 0.14 -0.04 3.15 3.24 3ihyE1 PHE 798 HB3 -0.13 0.11 0.19 -0.04 3.06 3.19 3ihyE1 PHE 798 HD2 -0.16 0.12 -0.01 -0.04 7.28 7.18 3ihyE1 PHE 798 HE2 -0.00 0.01 -0.35 -0.04 7.38 7.00 3ihyE1 PHE 798 HZ -0.00 0.01 -0.13 -0.04 7.32 7.16 3ihyE1 ARG 799 H -0.28 0.43 -0.31 -0.55 8.46 7.74 3ihyE1 ARG 799 HA -0.79 0.03 0.37 -0.75 4.34 3.19 3ihyE1 ARG 799 HB2 -0.34 0.10 0.12 -0.04 1.90 1.73 3ihyE1 ARG 799 HB3 -0.39 -0.05 -0.01 -0.04 1.80 1.31 3ihyE1 ARG 799 HG2 -0.26 -0.05 0.00 -0.04 1.67 1.32 3ihyE1 ARG 799 HG3 -0.45 0.05 0.05 -0.04 1.67 1.27 3ihyE1 ARG 799 HD2 -1.40 -0.01 -0.06 -0.04 3.22 1.71 3ihyE1 ARG 799 HD3 -0.37 -0.01 -0.01 -0.04 3.22 2.80 3ihyE1 LYS 800 H -0.34 0.50 -0.17 -0.55 8.42 7.85 3ihyE1 LYS 800 HA -0.42 -0.00 0.53 -0.75 4.32 3.67 3ihyE1 LYS 800 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 3ihyE1 LYS 800 HB3 -0.14 0.14 0.27 -0.04 1.79 2.02 3ihyE1 LYS 800 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 3ihyE1 LYS 800 HG3 -0.07 -0.02 -0.34 -0.04 1.46 0.99 3ihyE1 LYS 800 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 3ihyE1 LYS 800 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3ihyE1 LYS 800 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3ihyE1 LYS 800 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3ihyE1 GLN 801 H -0.28 0.52 -0.23 -0.55 8.47 7.93 3ihyE1 GLN 801 HA -0.09 -0.02 0.25 -0.75 4.36 3.75 3ihyE1 GLN 801 HB2 -0.16 0.16 0.09 -0.04 2.15 2.19 3ihyE1 GLN 801 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.87 3ihyE1 GLN 801 HG2 -0.08 -0.01 0.07 -0.04 2.40 2.34 3ihyE1 GLN 801 HG3 -0.03 0.02 -0.06 -0.04 2.39 2.28 3ihyE1 GLN 801 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 3ihyE1 GLN 801 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 3ihyE1 CYS 802 H -0.50 0.45 -0.13 -0.55 8.50 7.77 3ihyE1 CYS 802 HA -0.18 0.07 0.59 -0.75 4.58 4.30 3ihyE1 CYS 802 HB2 -0.59 0.16 0.12 -0.04 2.97 2.62 3ihyE1 CYS 802 HB3 -0.28 -0.03 -0.07 -0.04 2.97 2.55 3ihyE1 TYR 803 H -0.54 0.48 -0.20 -0.55 8.29 7.48 3ihyE1 TYR 803 HA 0.04 0.03 0.29 -0.75 4.56 4.16 3ihyE1 TYR 803 HB2 -0.02 0.06 0.13 -0.04 3.06 3.19 3ihyE1 TYR 803 HB3 0.02 -0.10 0.08 -0.04 2.98 2.94 3ihyE1 TYR 803 HD2 -0.07 -0.07 0.03 -0.04 7.15 7.01 3ihyE1 TYR 803 HE2 -0.10 -0.07 -0.06 -0.04 6.85 6.57 3ihyE1 THR 804 H 0.02 0.43 -0.12 -0.55 8.28 8.07 3ihyE1 THR 804 HA -0.02 0.00 0.28 -0.75 4.39 3.89 3ihyE1 THR 804 HB -0.07 -0.02 0.06 -0.04 4.32 4.26 3ihyE1 THR 804 HG23 0.02 0.10 0.05 -0.04 1.22 1.35 3ihyE1 ALA 805 H 0.06 0.54 -0.10 -0.55 8.40 8.35 3ihyE1 ALA 805 HA 0.21 -0.05 0.34 -0.75 4.34 4.09 3ihyE1 ALA 805 HB3 0.07 0.02 0.10 -0.04 1.41 1.57 3ihyE1 PHE 806 H 0.25 0.55 -0.39 -0.55 8.34 8.19 3ihyE1 PHE 806 HA 0.14 -0.02 0.40 -0.75 4.62 4.39 3ihyE1 PHE 806 HB2 0.06 0.06 0.11 -0.04 3.15 3.33 3ihyE1 PHE 806 HB3 0.09 0.09 0.18 -0.04 3.06 3.38 3ihyE1 PHE 806 HD2 0.15 -0.04 -0.02 -0.04 7.28 7.33 3ihyE1 PHE 806 HE2 0.25 0.00 -0.02 -0.04 7.38 7.57 3ihyE1 PHE 806 HZ 0.32 0.08 -0.10 -0.04 7.32 7.58 3ihyE1 LEU 807 H 0.11 0.61 0.08 -0.55 8.37 8.63 3ihyE1 LEU 807 HA -0.17 -0.00 0.40 -0.75 4.35 3.82 3ihyE1 LEU 807 HB2 -0.13 0.13 0.19 -0.04 1.64 1.79 3ihyE1 LEU 807 HB3 -0.11 -0.09 0.02 -0.04 1.64 1.42 3ihyE1 LEU 807 HG 0.06 0.26 0.03 -0.04 1.64 1.95 3ihyE1 LEU 807 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 3ihyE1 LEU 807 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 3ihyE1 HIS 808 H -0.03 0.68 -0.11 -0.55 8.41 8.41 3ihyE1 HIS 808 HA 0.04 -0.01 0.49 -0.75 4.63 4.40 3ihyE1 HIS 808 HB2 0.09 0.11 0.11 -0.04 3.26 3.53 3ihyE1 HIS 808 HB3 0.12 -0.05 -0.09 -0.04 3.20 3.14 3ihyE1 HIS 808 HD2 0.05 -0.04 0.02 -0.04 6.97 6.95 3ihyE1 HIS 808 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.66 3ihyE1 LEU 809 H 0.23 0.74 0.02 -0.55 8.37 8.83 3ihyE1 LEU 809 HA 0.26 -0.05 0.37 -0.75 4.35 4.18 3ihyE1 LEU 809 HB2 0.32 0.14 0.16 -0.04 1.64 2.23 3ihyE1 LEU 809 HB3 0.39 -0.07 0.01 -0.04 1.64 1.94 3ihyE1 LEU 809 HG 0.19 0.17 0.09 -0.04 1.64 2.04 3ihyE1 LEU 809 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3ihyE1 LEU 809 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.95 3ihyE1 ARG 810 H 0.04 0.66 -0.19 -0.55 8.46 8.42 3ihyE1 ARG 810 HA -0.49 -0.03 0.35 -0.75 4.34 3.42 3ihyE1 ARG 810 HB2 -0.19 -0.03 -0.02 -0.04 1.90 1.62 3ihyE1 ARG 810 HB3 -0.11 -0.01 0.11 -0.04 1.80 1.75 3ihyE1 ARG 810 HG2 -0.40 0.03 0.05 -0.04 1.67 1.30 3ihyE1 ARG 810 HG3 -0.27 0.05 0.13 -0.04 1.67 1.54 3ihyE1 ARG 810 HD2 -0.44 0.34 0.01 -0.04 3.22 3.09 3ihyE1 ARG 810 HD3 -1.26 -0.12 -0.17 -0.04 3.22 1.62 3ihyE1 ARG 811 H -0.05 0.47 -0.32 -0.55 8.46 8.00 3ihyE1 ARG 811 HA -0.20 0.03 0.57 -0.75 4.34 3.99 3ihyE1 ARG 811 HB2 -0.18 0.19 0.18 -0.04 1.90 2.05 3ihyE1 ARG 811 HB3 -0.35 -0.11 0.11 -0.04 1.80 1.42 3ihyE1 ARG 811 HG2 -0.13 -0.07 0.07 -0.04 1.67 1.50 3ihyE1 ARG 811 HG3 -0.09 0.26 0.12 -0.04 1.67 1.92 3ihyE1 ARG 811 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3ihyE1 ARG 811 HD3 -0.08 -0.07 0.03 -0.04 3.22 3.07 3ihyE1 TYR 812 H 0.04 0.53 -0.31 -0.55 8.29 7.99 3ihyE1 TYR 812 HA -0.07 0.11 0.91 -0.75 4.56 4.75 3ihyE1 TYR 812 HB2 -0.01 0.15 0.13 -0.04 3.06 3.30 3ihyE1 TYR 812 HB3 -0.02 -0.17 0.20 -0.04 2.98 2.95 3ihyE1 TYR 812 HD2 0.00 0.06 -0.01 -0.04 7.15 7.16 3ihyE1 TYR 812 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 3ihyE1 SER 813 H -0.28 0.54 -0.39 -0.55 8.46 7.79 3ihyE1 SER 813 HA -0.57 0.05 0.35 -0.75 4.49 3.57 3ihyE1 SER 813 HB2 -0.72 -0.06 0.07 -0.04 3.95 3.21 3ihyE1 SER 813 HB3 -0.82 0.21 0.18 -0.04 3.93 3.46 3ihyE1 ASN 814 H -0.11 0.20 -0.18 -0.55 8.53 7.89 3ihyE1 ASN 814 HA -0.04 0.07 0.46 -0.75 4.76 4.50 3ihyE1 ASN 814 HB2 -0.05 0.04 0.10 -0.04 2.88 2.92 3ihyE1 ASN 814 HB3 -0.03 0.01 -0.07 -0.04 2.79 2.66 3ihyE1 ASN 814 HD21 -0.01 0.11 0.03 -0.04 7.03 7.12 3ihyE1 ASN 814 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.61 3ihyE1 LEU 815 H 0.02 0.16 -0.21 -0.55 8.37 7.78 3ihyE1 LEU 815 HA -0.05 0.11 0.35 -0.75 4.35 4.00 3ihyE1 LEU 815 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 3ihyE1 LEU 815 HB3 0.08 0.09 0.15 -0.04 1.64 1.92 3ihyE1 LEU 815 HG -0.02 0.03 -0.27 -0.04 1.64 1.34 3ihyE1 LEU 815 HD13 -0.27 -0.02 0.00 -0.04 0.93 0.60 3ihyE1 LEU 815 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 3ihyE1 ILE 816 H 0.06 0.52 -0.08 -0.55 8.25 8.19 3ihyE1 ILE 816 HA 0.10 -0.01 0.36 -0.75 4.18 3.88 3ihyE1 ILE 816 HB 0.18 0.09 0.10 -0.04 1.89 2.22 3ihyE1 ILE 816 HG12 0.14 -0.07 0.02 -0.04 1.49 1.54 3ihyE1 ILE 816 HG13 0.12 0.03 0.09 -0.04 1.21 1.40 3ihyE1 ILE 816 HG23 0.36 -0.01 -0.11 -0.04 0.93 1.12 3ihyE1 ILE 816 HD13 0.26 0.01 -0.07 -0.04 0.88 1.04 3ihyE1 LEU 817 H 0.07 0.62 -0.22 -0.55 8.37 8.30 3ihyE1 LEU 817 HA 0.21 0.01 0.34 -0.75 4.35 4.15 3ihyE1 LEU 817 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 3ihyE1 LEU 817 HB3 0.07 -0.11 0.06 -0.04 1.64 1.61 3ihyE1 LEU 817 HG 0.14 0.05 0.08 -0.04 1.64 1.87 3ihyE1 LEU 817 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3ihyE1 LEU 817 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.96 3ihyE1 ASN 818 H 0.03 0.70 -0.09 -0.55 8.53 8.63 3ihyE1 ASN 818 HA 0.03 0.01 0.56 -0.75 4.76 4.61 3ihyE1 ASN 818 HB2 -0.03 0.15 0.19 -0.04 2.88 3.15 3ihyE1 ASN 818 HB3 -0.03 -0.09 -0.15 -0.04 2.79 2.48 3ihyE1 ASN 818 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 3ihyE1 ASN 818 HD22 -0.04 0.11 -0.01 -0.04 7.74 7.75 3ihyE1 LEU 819 H -0.01 0.68 -0.02 -0.55 8.37 8.48 3ihyE1 LEU 819 HA -0.05 -0.04 0.43 -0.75 4.35 3.94 3ihyE1 LEU 819 HB2 -0.03 0.18 0.17 -0.04 1.64 1.92 3ihyE1 LEU 819 HB3 -0.14 -0.07 0.02 -0.04 1.64 1.41 3ihyE1 LEU 819 HG -0.13 0.10 0.06 -0.04 1.64 1.63 3ihyE1 LEU 819 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3ihyE1 LEU 819 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.79 3ihyE1 PHE 820 H 0.20 0.46 -0.25 -0.55 8.34 8.20 3ihyE1 PHE 820 HA 0.01 0.03 0.53 -0.75 4.62 4.44 3ihyE1 PHE 820 HB2 0.03 0.10 0.13 -0.04 3.15 3.37 3ihyE1 PHE 820 HB3 0.02 -0.07 -0.05 -0.04 3.06 2.92 3ihyE1 PHE 820 HD2 0.02 0.08 -0.03 -0.04 7.28 7.31 3ihyE1 PHE 820 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.25 3ihyE1 PHE 820 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 3ihyE1 SER 821 H 0.12 0.43 -0.24 -0.55 8.46 8.23 3ihyE1 SER 821 HA 0.11 -0.01 0.55 -0.75 4.49 4.39 3ihyE1 SER 821 HB2 0.06 0.21 0.18 -0.04 3.95 4.36 3ihyE1 SER 821 HB3 0.07 -0.10 0.08 -0.04 3.93 3.94 3ihyE1 LEU 822 H 0.05 0.45 -0.24 -0.55 8.37 8.09 3ihyE1 LEU 822 HA 0.18 0.04 0.30 -0.75 4.35 4.12 3ihyE1 LEU 822 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 3ihyE1 LEU 822 HB3 0.09 0.06 0.06 -0.04 1.64 1.80 3ihyE1 LEU 822 HG 0.05 0.17 -0.06 -0.04 1.64 1.76 3ihyE1 LEU 822 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 3ihyE1 LEU 822 HD23 0.14 0.02 -0.21 -0.04 0.89 0.79 3ihyE1 MET 823 H 0.08 0.30 -0.94 -0.55 8.47 7.36 3ihyE1 MET 823 HA 0.02 0.07 0.40 -0.75 4.52 4.26 3ihyE1 MET 823 HB2 -0.06 0.17 0.04 -0.04 2.15 2.26 3ihyE1 MET 823 HB3 0.03 0.07 -0.01 -0.04 2.03 2.08 3ihyE1 MET 823 HG2 -0.20 -0.01 -0.03 -0.04 2.63 2.34 3ihyE1 MET 823 HG3 -0.05 -0.09 0.03 -0.04 2.56 2.41 3ihyE1 MET 823 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.82 3ihyE1 VAL 824 H 0.11 0.38 -0.15 -0.55 8.24 8.03 3ihyE1 VAL 824 HA 0.09 0.08 0.36 -0.75 4.13 3.91 3ihyE1 VAL 824 HB 0.06 -0.01 0.15 -0.04 2.12 2.27 3ihyE1 VAL 824 HG13 0.09 0.01 0.15 -0.04 0.97 1.18 3ihyE1 VAL 824 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 3ihyE1 ASP 825 H 0.12 0.14 -0.35 -0.55 8.40 7.76 3ihyE1 ASP 825 HA 0.07 0.21 0.83 -0.75 4.63 4.99 3ihyE1 ASP 825 HB2 0.16 0.04 -0.01 -0.04 2.71 2.86 3ihyE1 ASP 825 HB3 0.11 -0.01 0.13 -0.04 2.70 2.88 3ihyE1 ALA 826 H 0.05 0.34 -0.39 -0.55 8.40 7.86 3ihyE1 ALA 826 HA 0.02 0.11 0.56 -0.75 4.34 4.28 3ihyE1 ALA 826 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 3ihyE1 ASN 827 H -0.00 0.15 0.04 -0.55 8.53 8.17 3ihyE1 ASN 827 HA 0.01 0.18 0.50 -0.75 4.76 4.69 3ihyE1 ASN 827 HB2 -0.01 -0.03 0.20 -0.04 2.88 3.00 3ihyE1 ASN 827 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.85 3ihyE1 ASN 827 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 3ihyE1 ASN 827 HD22 0.00 -0.09 0.04 -0.04 7.74 7.65 3ihyE1 ILE 828 H 0.01 0.62 -0.18 -0.55 8.25 8.15 3ihyE1 ILE 828 HA 0.00 0.13 0.74 -0.75 4.18 4.30 3ihyE1 ILE 828 HB 0.02 0.11 -0.01 -0.04 1.89 1.97 3ihyE1 ILE 828 HG12 -0.00 -0.11 -0.28 -0.04 1.49 1.06 3ihyE1 ILE 828 HG13 -0.01 -0.00 -0.56 -0.04 1.21 0.59 3ihyE1 ILE 828 HG23 0.03 -0.06 -0.08 -0.04 0.93 0.77 3ihyE1 ILE 828 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.73 3ihyE1 PRO 829 HA -0.01 0.09 0.27 -0.51 4.44 4.29 3ihyE1 PRO 829 HB2 -0.04 0.02 0.13 -0.04 2.28 2.36 3ihyE1 PRO 829 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 3ihyE1 PRO 829 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 3ihyE1 PRO 829 HG3 -0.02 0.07 0.07 -0.04 2.03 2.12 3ihyE1 PRO 829 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3ihyE1 PRO 829 HD3 -0.01 0.24 0.08 -0.04 3.65 3.92 3ihyE1 ASP 830 H -0.01 0.08 -0.16 -0.55 8.40 7.77 3ihyE1 ASP 830 HA -0.02 0.12 0.30 -0.75 4.63 4.27 3ihyE1 ASP 830 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.63 3ihyE1 ASP 830 HB3 0.00 0.15 -0.03 -0.04 2.70 2.78 3ihyE1 ILE 831 H 0.03 0.14 -0.19 -0.55 8.25 7.68 3ihyE1 ILE 831 HA 0.03 0.11 0.70 -0.75 4.18 4.27 3ihyE1 ILE 831 HB 0.04 0.04 0.15 -0.04 1.89 2.08 3ihyE1 ILE 831 HG12 0.12 0.01 -0.01 -0.04 1.49 1.57 3ihyE1 ILE 831 HG13 0.10 -0.13 -0.06 -0.04 1.21 1.08 3ihyE1 ILE 831 HG23 0.06 0.07 -0.05 -0.04 0.93 0.98 3ihyE1 ILE 831 HD13 0.13 0.02 -0.05 -0.04 0.88 0.94 3ihyE1 ALA 832 H 0.01 0.58 0.01 -0.55 8.40 8.46 3ihyE1 ALA 832 HA 0.02 0.08 0.23 -0.75 4.34 3.92 3ihyE1 ALA 832 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 3ihyE1 LEU 833 H 0.00 0.05 -1.05 -0.55 8.37 6.83 3ihyE1 LEU 833 HA -0.00 0.02 0.46 -0.75 4.35 4.07 3ihyE1 LEU 833 HB2 -0.01 0.18 0.06 -0.04 1.64 1.83 3ihyE1 LEU 833 HB3 -0.01 0.09 0.02 -0.04 1.64 1.70 3ihyE1 LEU 833 HG -0.01 -0.04 0.02 -0.04 1.64 1.56 3ihyE1 LEU 833 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 3ihyE1 LEU 833 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3ihyE1 GLU 834 H 0.00 0.27 -0.14 -0.55 8.60 8.19 3ihyE1 GLU 834 HA 0.00 0.13 0.66 -0.75 4.29 4.34 3ihyE1 GLU 834 HB2 -0.00 0.05 0.15 -0.04 2.09 2.25 3ihyE1 GLU 834 HB3 -0.00 -0.17 0.16 -0.04 1.99 1.93 3ihyE1 GLU 834 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 3ihyE1 GLU 834 HG3 -0.00 0.01 -0.53 -0.04 2.34 1.77 3ihyE1 PRO 835 HA 0.03 0.09 0.51 -0.51 4.44 4.56 3ihyE1 PRO 835 HB2 0.02 -0.11 0.10 -0.04 2.28 2.25 3ihyE1 PRO 835 HB3 0.03 0.25 0.15 -0.04 2.02 2.41 3ihyE1 PRO 835 HG2 0.02 -0.01 0.06 -0.04 2.03 2.05 3ihyE1 PRO 835 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 3ihyE1 PRO 835 HD2 0.01 0.04 0.04 -0.04 3.68 3.72 3ihyE1 PRO 835 HD3 0.01 0.21 -0.44 -0.04 3.65 3.39 3ihyE1 ASP 836 H 0.01 0.14 -0.13 -0.55 8.40 7.86 3ihyE1 ASP 836 HA 0.02 0.10 0.43 -0.75 4.63 4.42 3ihyE1 ASP 836 HB2 0.00 0.00 0.01 -0.04 2.71 2.68 3ihyE1 ASP 836 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 3ihyE1 LYS 837 H 0.00 0.25 -0.23 -0.55 8.42 7.89 3ihyE1 LYS 837 HA -0.01 0.16 0.94 -0.75 4.32 4.65 3ihyE1 LYS 837 HB2 -0.01 0.11 0.06 -0.04 1.87 1.98 3ihyE1 LYS 837 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 3ihyE1 LYS 837 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 3ihyE1 LYS 837 HG3 -0.00 -0.09 -0.06 -0.04 1.46 1.27 3ihyE1 LYS 837 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 3ihyE1 LYS 837 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 3ihyE1 LYS 837 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3ihyE1 LYS 837 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3ihyE1 THR 838 H 0.00 0.42 -0.11 -0.55 8.28 8.04 3ihyE1 THR 838 HA -0.04 0.06 0.33 -0.75 4.39 3.99 3ihyE1 THR 838 HB 0.04 0.00 0.18 -0.04 4.32 4.50 3ihyE1 THR 838 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3ihyE1 VAL 839 H 0.01 0.26 -0.09 -0.55 8.24 7.87 3ihyE1 VAL 839 HA -0.05 0.06 0.38 -0.75 4.13 3.77 3ihyE1 VAL 839 HB 0.02 0.04 0.05 -0.04 2.12 2.19 3ihyE1 VAL 839 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 3ihyE1 VAL 839 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 3ihyE1 LYS 840 H -0.02 0.22 -0.33 -0.55 8.42 7.74 3ihyE1 LYS 840 HA -0.02 -0.01 0.39 -0.75 4.32 3.92 3ihyE1 LYS 840 HB2 -0.02 0.01 0.08 -0.04 1.87 1.89 3ihyE1 LYS 840 HB3 -0.03 0.13 0.03 -0.04 1.79 1.89 3ihyE1 LYS 840 HG2 -0.03 -0.05 0.10 -0.04 1.46 1.45 3ihyE1 LYS 840 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 3ihyE1 LYS 840 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 3ihyE1 LYS 840 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3ihyE1 LYS 840 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3ihyE1 LYS 840 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3ihyE1 LYS 841 H -0.07 0.40 -0.30 -0.55 8.42 7.89 3ihyE1 LYS 841 HA -0.07 0.02 0.54 -0.75 4.32 4.06 3ihyE1 LYS 841 HB2 -0.11 0.18 0.17 -0.04 1.87 2.07 3ihyE1 LYS 841 HB3 -0.11 -0.01 -0.04 -0.04 1.79 1.58 3ihyE1 LYS 841 HG2 -0.05 -0.05 0.00 -0.04 1.46 1.32 3ihyE1 LYS 841 HG3 -0.05 0.07 -0.03 -0.04 1.46 1.41 3ihyE1 LYS 841 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.58 3ihyE1 LYS 841 HD3 -0.04 0.21 0.03 -0.04 1.68 1.84 3ihyE1 LYS 841 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.84 3ihyE1 LYS 841 HE3 -0.03 -0.10 -0.24 -0.04 2.99 2.59 3ihyE1 VAL 842 H -0.19 0.34 -0.05 -0.55 8.24 7.79 3ihyE1 VAL 842 HA -0.27 0.29 0.71 -0.75 4.13 4.11 3ihyE1 VAL 842 HB -0.22 0.04 0.15 -0.04 2.12 2.05 3ihyE1 VAL 842 HG13 -0.16 -0.00 -0.11 -0.04 0.97 0.65 3ihyE1 VAL 842 HG23 -0.88 0.04 0.04 -0.04 0.95 0.11 3ihyE1 GLN 843 H -0.03 0.54 0.01 -0.55 8.47 8.44 3ihyE1 GLN 843 HA 0.30 0.01 0.30 -0.75 4.36 4.22 3ihyE1 GLN 843 HB2 0.06 -0.02 0.07 -0.04 2.15 2.22 3ihyE1 GLN 843 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 3ihyE1 GLN 843 HG2 0.03 0.02 -0.48 -0.04 2.40 1.93 3ihyE1 GLN 843 HG3 0.06 -0.04 -0.04 -0.04 2.39 2.33 3ihyE1 GLN 843 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.80 3ihyE1 GLN 843 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.52 3ihyE1 ASP 844 H -0.03 0.52 -0.24 -0.55 8.40 8.11 3ihyE1 ASP 844 HA 0.02 -0.06 0.41 -0.75 4.63 4.24 3ihyE1 ASP 844 HB2 -0.03 0.24 0.19 -0.04 2.71 3.07 3ihyE1 ASP 844 HB3 -0.03 0.08 0.02 -0.04 2.70 2.73 3ihyE1 LYS 845 H -0.11 0.36 -0.36 -0.55 8.42 7.76 3ihyE1 LYS 845 HA -0.02 -0.01 0.30 -0.75 4.32 3.83 3ihyE1 LYS 845 HB2 -0.45 0.25 0.15 -0.04 1.87 1.78 3ihyE1 LYS 845 HB3 -0.73 -0.11 0.01 -0.04 1.79 0.92 3ihyE1 LYS 845 HG2 -0.24 -0.04 0.12 -0.04 1.46 1.26 3ihyE1 LYS 845 HG3 -0.40 0.26 0.21 -0.04 1.46 1.49 3ihyE1 LYS 845 HD2 -1.32 0.08 -0.10 -0.04 1.69 0.30 3ihyE1 LYS 845 HD3 -0.45 -0.15 0.01 -0.04 1.68 1.04 3ihyE1 LYS 845 HE2 -0.23 0.03 0.03 -0.04 2.99 2.78 3ihyE1 LYS 845 HE3 -0.21 0.04 0.08 -0.04 2.99 2.86 3ihyE1 PHE 846 H 0.13 0.35 -0.45 -0.55 8.34 7.81 3ihyE1 PHE 846 HA 0.31 0.09 0.50 -0.75 4.62 4.76 3ihyE1 PHE 846 HB2 0.02 0.20 0.11 -0.04 3.15 3.44 3ihyE1 PHE 846 HB3 -0.01 -0.06 0.04 -0.04 3.06 2.99 3ihyE1 PHE 846 HD2 0.00 0.00 -0.02 -0.04 7.28 7.22 3ihyE1 PHE 846 HE2 0.06 -0.06 -0.23 -0.04 7.38 7.11 3ihyE1 PHE 846 HZ 0.08 -0.04 -0.12 -0.04 7.32 7.19 3ihyE1 ARG 847 H 0.20 0.55 -0.25 -0.55 8.46 8.41 3ihyE1 ARG 847 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 3ihyE1 ARG 847 HB2 0.27 0.13 -0.15 -0.04 1.90 2.11 3ihyE1 ARG 847 HB3 0.01 -0.16 0.16 -0.04 1.80 1.76 3ihyE1 ARG 847 HG2 0.37 0.21 -0.15 -0.04 1.67 2.05 3ihyE1 ARG 847 HG3 -0.38 -0.08 -0.03 -0.04 1.67 1.14 3ihyE1 ARG 847 HD2 0.01 0.27 0.13 -0.04 3.22 3.60 3ihyE1 ARG 847 HD3 -0.16 -0.01 -0.00 -0.04 3.22 3.01 3ihyE1 LEU 848 H 0.08 0.15 -0.19 -0.55 8.37 7.86 3ihyE1 LEU 848 HA -0.01 0.18 0.36 -0.75 4.35 4.12 3ihyE1 LEU 848 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 3ihyE1 LEU 848 HB3 -0.01 0.05 0.05 -0.04 1.64 1.69 3ihyE1 LEU 848 HG 0.10 -0.03 -0.09 -0.04 1.64 1.58 3ihyE1 LEU 848 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 3ihyE1 LEU 848 HD23 -0.14 0.03 0.01 -0.04 0.89 0.74 3ihyE1 ASP 849 H 0.00 -0.02 -0.35 -0.55 8.40 7.49 3ihyE1 ASP 849 HA -0.00 0.10 0.58 -0.75 4.63 4.56 3ihyE1 ASP 849 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 3ihyE1 ASP 849 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.68 3ihyE1 LEU 850 H 0.00 0.50 -0.20 -0.55 8.37 8.13 3ihyE1 LEU 850 HA -0.00 -0.02 0.58 -0.75 4.35 4.15 3ihyE1 LEU 850 HB2 0.04 0.27 0.09 -0.04 1.64 2.00 3ihyE1 LEU 850 HB3 0.04 -0.15 -0.10 -0.04 1.64 1.38 3ihyE1 LEU 850 HG -0.05 -0.04 -0.03 -0.04 1.64 1.47 3ihyE1 LEU 850 HD13 -0.03 0.03 -0.11 -0.04 0.93 0.78 3ihyE1 LEU 850 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 3ihyE1 SER 851 H -0.00 -0.03 0.15 -0.55 8.46 8.04 3ihyE1 SER 851 HA -0.02 0.29 0.67 -0.75 4.49 4.67 3ihyE1 SER 851 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 3ihyE1 SER 851 HB3 -0.01 0.15 0.13 -0.04 3.93 4.15 3ihyE1 ASP 852 H -0.02 0.20 0.16 -0.55 8.40 8.19 3ihyE1 ASP 852 HA -0.03 0.20 0.41 -0.75 4.63 4.46 3ihyE1 ASP 852 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.75 3ihyE1 ASP 852 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 3ihyE1 GLU 853 H -0.01 0.09 -0.09 -0.55 8.60 8.04 3ihyE1 GLU 853 HA -0.01 0.10 0.36 -0.75 4.29 3.99 3ihyE1 GLU 853 HB2 -0.01 0.01 0.13 -0.04 2.09 2.17 3ihyE1 GLU 853 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 3ihyE1 GLU 853 HG2 -0.02 0.01 0.01 -0.04 2.34 2.31 3ihyE1 GLU 853 HG3 -0.01 0.03 0.04 -0.04 2.34 2.35 3ihyE1 GLU 854 H 0.01 0.06 -0.28 -0.55 8.60 7.85 3ihyE1 GLU 854 HA 0.04 0.07 0.44 -0.75 4.29 4.09 3ihyE1 GLU 854 HB2 0.02 0.02 0.07 -0.04 2.09 2.17 3ihyE1 GLU 854 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 3ihyE1 GLU 854 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.31 3ihyE1 GLU 854 HG3 -0.01 -0.13 0.05 -0.04 2.34 2.21 3ihyE1 ALA 855 H 0.06 0.48 -0.30 -0.55 8.40 8.09 3ihyE1 ALA 855 HA 0.28 0.04 0.51 -0.75 4.34 4.41 3ihyE1 ALA 855 HB3 0.07 0.05 0.01 -0.04 1.41 1.50 3ihyE1 VAL 856 H 0.05 0.57 -0.06 -0.55 8.24 8.25 3ihyE1 VAL 856 HA -0.02 0.06 0.56 -0.75 4.13 3.98 3ihyE1 VAL 856 HB -0.09 0.07 0.13 -0.04 2.12 2.19 3ihyE1 VAL 856 HG13 -0.52 -0.02 -0.04 -0.04 0.97 0.35 3ihyE1 VAL 856 HG23 -0.00 0.13 0.05 -0.04 0.95 1.09 3ihyE1 HIS 857 H 0.08 0.34 -0.16 -0.55 8.41 8.12 3ihyE1 HIS 857 HA -0.12 0.01 0.35 -0.75 4.63 4.11 3ihyE1 HIS 857 HB2 -0.04 0.02 0.12 -0.04 3.26 3.33 3ihyE1 HIS 857 HB3 0.01 0.08 0.17 -0.04 3.20 3.42 3ihyE1 HIS 857 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 3ihyE1 HIS 857 HE1 0.02 0.00 -0.05 -0.04 7.75 7.69 3ihyE1 TYR 858 H 0.26 0.56 -0.14 -0.55 8.29 8.42 3ihyE1 TYR 858 HA 0.00 -0.03 0.35 -0.75 4.56 4.13 3ihyE1 TYR 858 HB2 0.10 -0.00 0.13 -0.04 3.06 3.25 3ihyE1 TYR 858 HB3 0.11 0.13 0.17 -0.04 2.98 3.36 3ihyE1 TYR 858 HD2 0.10 0.01 -0.00 -0.04 7.15 7.22 3ihyE1 TYR 858 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 3ihyE1 MET 859 H 0.00 0.48 -0.26 -0.55 8.47 8.15 3ihyE1 MET 859 HA -0.63 0.02 0.39 -0.75 4.52 3.55 3ihyE1 MET 859 HB2 -0.14 0.11 0.13 -0.04 2.15 2.20 3ihyE1 MET 859 HB3 0.01 0.08 0.20 -0.04 2.03 2.28 3ihyE1 MET 859 HG2 0.03 0.01 -0.15 -0.04 2.63 2.48 3ihyE1 MET 859 HG3 -0.01 -0.06 -0.22 -0.04 2.56 2.23 3ihyE1 MET 859 HE3 -1.56 0.02 0.00 -0.04 2.10 0.53 3ihyE1 GLN 860 H -0.20 0.63 -0.08 -0.55 8.47 8.27 3ihyE1 GLN 860 HA 0.09 -0.03 0.45 -0.75 4.36 4.11 3ihyE1 GLN 860 HB2 -0.47 0.05 0.12 -0.04 2.15 1.81 3ihyE1 GLN 860 HB3 -0.27 0.17 0.19 -0.04 2.02 2.07 3ihyE1 GLN 860 HG2 -0.08 -0.03 -0.18 -0.04 2.40 2.07 3ihyE1 GLN 860 HG3 0.08 -0.04 0.03 -0.04 2.39 2.41 3ihyE1 GLN 860 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3ihyE1 GLN 860 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 3ihyE1 SER 861 H -0.26 0.62 -0.09 -0.55 8.46 8.18 3ihyE1 SER 861 HA -0.12 -0.04 0.60 -0.75 4.49 4.17 3ihyE1 SER 861 HB2 -0.16 0.27 0.18 -0.04 3.95 4.20 3ihyE1 SER 861 HB3 -0.08 -0.08 0.01 -0.04 3.93 3.74 3ihyE1 LEU 862 H -0.34 0.59 -0.04 -0.55 8.37 8.03 3ihyE1 LEU 862 HA -0.15 -0.03 0.40 -0.75 4.35 3.82 3ihyE1 LEU 862 HB2 -0.48 0.22 0.23 -0.04 1.64 1.56 3ihyE1 LEU 862 HB3 -0.32 -0.05 -0.03 -0.04 1.64 1.19 3ihyE1 LEU 862 HG -0.80 0.08 0.05 -0.04 1.64 0.93 3ihyE1 LEU 862 HD13 -0.71 0.00 -0.03 -0.04 0.93 0.14 3ihyE1 LEU 862 HD23 -0.10 -0.03 0.02 -0.04 0.89 0.74 3ihyE1 ILE 863 H -0.13 0.53 -0.17 -0.55 8.25 7.93 3ihyE1 ILE 863 HA 0.02 0.01 0.35 -0.75 4.18 3.80 3ihyE1 ILE 863 HB 0.01 0.11 0.11 -0.04 1.89 2.08 3ihyE1 ILE 863 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 3ihyE1 ILE 863 HG13 -0.14 0.19 0.02 -0.04 1.21 1.25 3ihyE1 ILE 863 HG23 0.20 -0.03 -0.15 -0.04 0.93 0.91 3ihyE1 ILE 863 HD13 -0.22 -0.02 -0.05 -0.04 0.88 0.55 3ihyE1 ASP 864 H 0.01 0.52 -0.13 -0.55 8.40 8.25 3ihyE1 ASP 864 HA 0.15 -0.02 0.50 -0.75 4.63 4.50 3ihyE1 ASP 864 HB2 0.00 0.10 0.24 -0.04 2.71 3.01 3ihyE1 ASP 864 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 3ihyE1 GLU 865 H 0.00 0.66 0.07 -0.55 8.60 8.79 3ihyE1 GLU 865 HA 0.06 -0.03 0.43 -0.75 4.29 4.00 3ihyE1 GLU 865 HB2 -0.01 0.15 0.15 -0.04 2.09 2.35 3ihyE1 GLU 865 HB3 0.03 -0.02 -0.07 -0.04 1.99 1.88 3ihyE1 GLU 865 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 3ihyE1 GLU 865 HG3 -0.01 0.09 0.02 -0.04 2.34 2.40 3ihyE1 SER 866 H 0.03 0.54 -0.32 -0.55 8.46 8.16 3ihyE1 SER 866 HA 0.03 0.02 0.35 -0.75 4.49 4.14 3ihyE1 SER 866 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 3ihyE1 SER 866 HB3 0.02 -0.11 -0.03 -0.04 3.93 3.77 3ihyE1 VAL 867 H 0.11 0.78 0.05 -0.55 8.24 8.64 3ihyE1 VAL 867 HA 0.06 -0.06 0.40 -0.75 4.13 3.77 3ihyE1 VAL 867 HB 0.23 0.15 0.19 -0.04 2.12 2.65 3ihyE1 VAL 867 HG13 0.25 -0.03 -0.12 -0.04 0.97 1.03 3ihyE1 VAL 867 HG23 0.26 -0.01 0.04 -0.04 0.95 1.19 3ihyE1 HIS 868 H 0.21 0.82 -0.14 -0.55 8.41 8.75 3ihyE1 HIS 868 HA 0.15 -0.09 0.46 -0.75 4.63 4.40 3ihyE1 HIS 868 HB2 0.07 -0.05 0.08 -0.04 3.26 3.31 3ihyE1 HIS 868 HB3 0.05 0.16 0.16 -0.04 3.20 3.53 3ihyE1 HIS 868 HD2 0.03 0.04 -0.11 -0.04 6.97 6.88 3ihyE1 HIS 868 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 3ihyE1 ALA 869 H 0.10 0.67 -0.01 -0.55 8.40 8.60 3ihyE1 ALA 869 HA -0.10 -0.03 0.40 -0.75 4.34 3.86 3ihyE1 ALA 869 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3ihyE1 LEU 870 H -0.10 0.37 -0.47 -0.55 8.37 7.62 3ihyE1 LEU 870 HA -0.22 0.00 0.51 -0.75 4.35 3.89 3ihyE1 LEU 870 HB2 -0.49 0.18 0.14 -0.04 1.64 1.42 3ihyE1 LEU 870 HB3 -0.61 -0.20 0.01 -0.04 1.64 0.80 3ihyE1 LEU 870 HG -0.12 0.32 -0.08 -0.04 1.64 1.73 3ihyE1 LEU 870 HD13 -0.14 -0.10 -0.56 -0.04 0.93 0.08 3ihyE1 LEU 870 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 3ihyE1 PHE 871 H -0.07 0.41 -0.06 -0.55 8.34 8.08 3ihyE1 PHE 871 HA -0.08 0.14 0.75 -0.75 4.62 4.68 3ihyE1 PHE 871 HB2 -0.09 0.04 0.11 -0.04 3.15 3.18 3ihyE1 PHE 871 HB3 -0.07 -0.06 0.08 -0.04 3.06 2.97 3ihyE1 PHE 871 HD2 -0.06 0.12 -0.01 -0.04 7.28 7.29 3ihyE1 PHE 871 HE2 -0.09 -0.03 -0.01 -0.04 7.38 7.21 3ihyE1 PHE 871 HZ -0.09 -0.07 0.00 -0.04 7.32 7.12