################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18889 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details '6M urea denatured state' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '2D 1H-15N HSQC/HMQC' 2 $Denatured isotropic 18889 1 9 '3D HNCA' 2 $Denatured isotropic 18889 1 10 '3D HNCACB' 2 $Denatured isotropic 18889 1 11 '3D HN(CA)CO' 2 $Denatured isotropic 18889 1 12 '3D HNCO' 2 $Denatured isotropic 18889 1 13 '3D HN(CO)CA' 2 $Denatured isotropic 18889 1 14 '3D HN(CO)CACB' 2 $Denatured isotropic 18889 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS C C 13 176.434 . . 1 . 779 . . 3 LYS C . 18889 1 2 . 1 1 3 3 LYS CA C 13 56.605 . . 1 . 773 . . 3 LYS CA . 18889 1 3 . 1 1 3 3 LYS CB C 13 33.228 . . 1 . 776 . . 3 LYS CB . 18889 1 4 . 1 1 4 4 ASN H H 1 8.468 0.001 . 1 . 772 . . 4 ASN H . 18889 1 5 . 1 1 4 4 ASN C C 13 175.276 . . 1 . 777 . . 4 ASN C . 18889 1 6 . 1 1 4 4 ASN CA C 13 53.337 0.018 . 1 . 770 . . 4 ASN CA . 18889 1 7 . 1 1 4 4 ASN CB C 13 38.957 . . 1 . 775 . . 4 ASN CB . 18889 1 8 . 1 1 4 4 ASN N N 15 119.788 0.011 . 1 . 771 . . 4 ASN N . 18889 1 9 . 1 1 5 5 ARG H H 1 8.424 0.001 . 1 . 768 . . 5 ARG H . 18889 1 10 . 1 1 5 5 ARG C C 13 176.271 . . 1 . 778 . . 5 ARG C . 18889 1 11 . 1 1 5 5 ARG CA C 13 56.393 0.065 . 1 . 769 . . 5 ARG CA . 18889 1 12 . 1 1 5 5 ARG CB C 13 30.974 0.035 . 1 . 774 . . 5 ARG CB . 18889 1 13 . 1 1 5 5 ARG N N 15 122.125 0.059 . 1 . 767 . . 5 ARG N . 18889 1 14 . 1 1 6 6 LYS H H 1 8.471 0.001 . 1 . 328 . . 6 LYS H . 18889 1 15 . 1 1 6 6 LYS C C 13 176.336 0.004 . 1 . 330 . . 6 LYS C . 18889 1 16 . 1 1 6 6 LYS CA C 13 56.400 0.0 . 1 . 331 . . 6 LYS CA . 18889 1 17 . 1 1 6 6 LYS CB C 13 33.298 0.014 . 1 . 332 . . 6 LYS CB . 18889 1 18 . 1 1 6 6 LYS N N 15 123.023 0.01 . 1 . 329 . . 6 LYS N . 18889 1 19 . 1 1 7 7 ALA H H 1 8.398 0.002 . 1 . 333 . . 7 ALA H . 18889 1 20 . 1 1 7 7 ALA C C 13 177.615 0.021 . 1 . 335 . . 7 ALA C . 18889 1 21 . 1 1 7 7 ALA CA C 13 52.479 0.03 . 1 . 336 . . 7 ALA CA . 18889 1 22 . 1 1 7 7 ALA CB C 13 19.509 0.012 . 1 . 337 . . 7 ALA CB . 18889 1 23 . 1 1 7 7 ALA N N 15 126.020 0.018 . 1 . 334 . . 7 ALA N . 18889 1 24 . 1 1 8 8 LYS H H 1 8.430 0.001 . 1 . 338 . . 8 LYS H . 18889 1 25 . 1 1 8 8 LYS C C 13 176.400 . . 1 . 340 . . 8 LYS C . 18889 1 26 . 1 1 8 8 LYS CA C 13 56.400 0.0 . 1 . 341 . . 8 LYS CA . 18889 1 27 . 1 1 8 8 LYS CB C 13 33.500 . . 1 . 342 . . 8 LYS CB . 18889 1 28 . 1 1 8 8 LYS N N 15 121.691 0.02 . 1 . 339 . . 8 LYS N . 18889 1 29 . 1 1 9 9 ALA H H 1 8.429 0.002 . 1 . 343 . . 9 ALA H . 18889 1 30 . 1 1 9 9 ALA C C 13 177.500 . . 1 . 345 . . 9 ALA C . 18889 1 31 . 1 1 9 9 ALA CA C 13 52.308 0.032 . 1 . 346 . . 9 ALA CA . 18889 1 32 . 1 1 9 9 ALA CB C 13 19.500 0.0 . 1 . 347 . . 9 ALA CB . 18889 1 33 . 1 1 9 9 ALA N N 15 126.103 0.008 . 1 . 344 . . 9 ALA N . 18889 1 34 . 1 1 10 10 LYS H H 1 8.480 0.001 . 1 . 348 . . 10 LYS H . 18889 1 35 . 1 1 10 10 LYS C C 13 174.700 . . 1 . 350 . . 10 LYS C . 18889 1 36 . 1 1 10 10 LYS CA C 13 54.524 . . 1 . 351 . . 10 LYS CA . 18889 1 37 . 1 1 10 10 LYS CB C 13 32.607 . . 1 . 352 . . 10 LYS CB . 18889 1 38 . 1 1 10 10 LYS N N 15 122.782 0.018 . 1 . 349 . . 10 LYS N . 18889 1 39 . 1 1 11 11 PRO C C 13 176.800 . . 1 . 355 . . 11 PRO C . 18889 1 40 . 1 1 11 11 PRO CA C 13 63.100 . . 1 . 356 . . 11 PRO CA . 18889 1 41 . 1 1 11 11 PRO CB C 13 32.200 . . 1 . 357 . . 11 PRO CB . 18889 1 42 . 1 1 12 12 VAL H H 1 8.409 0.002 . 1 . 353 . . 12 VAL H . 18889 1 43 . 1 1 12 12 VAL C C 13 176.500 . . 1 . 358 . . 12 VAL C . 18889 1 44 . 1 1 12 12 VAL CA C 13 62.400 . . 1 . 359 . . 12 VAL CA . 18889 1 45 . 1 1 12 12 VAL CB C 13 33.000 . . 1 . 360 . . 12 VAL CB . 18889 1 46 . 1 1 12 12 VAL N N 15 121.008 0.017 . 1 . 354 . . 12 VAL N . 18889 1 47 . 1 1 13 13 THR H H 1 8.341 0.001 . 1 . 361 . . 13 THR H . 18889 1 48 . 1 1 13 13 THR C C 13 174.402 0.002 . 1 . 363 . . 13 THR C . 18889 1 49 . 1 1 13 13 THR CA C 13 61.706 0.006 . 1 . 364 . . 13 THR CA . 18889 1 50 . 1 1 13 13 THR CB C 13 70.103 0.003 . 1 . 365 . . 13 THR CB . 18889 1 51 . 1 1 13 13 THR N N 15 118.892 0.017 . 1 . 362 . . 13 THR N . 18889 1 52 . 1 1 14 14 ARG H H 1 8.548 0.002 . 1 . 630 . . 14 ARG H . 18889 1 53 . 1 1 14 14 ARG C C 13 176.657 0.01 . 1 . 631 . . 14 ARG C . 18889 1 54 . 1 1 14 14 ARG CA C 13 56.290 0.02 . 1 . 637 . . 14 ARG CA . 18889 1 55 . 1 1 14 14 ARG CB C 13 31.276 0.071 . 1 . 639 . . 14 ARG CB . 18889 1 56 . 1 1 14 14 ARG N N 15 124.100 0.025 . 1 . 629 . . 14 ARG N . 18889 1 57 . 1 1 15 15 GLY H H 1 8.542 0.002 . 1 . 622 . . 15 GLY H . 18889 1 58 . 1 1 15 15 GLY C C 13 173.828 0.001 . 1 . 632 . . 15 GLY C . 18889 1 59 . 1 1 15 15 GLY CA C 13 45.253 0.042 . 1 . 467 . . 15 GLY CA . 18889 1 60 . 1 1 15 15 GLY N N 15 110.550 0.009 . 1 . 621 . . 15 GLY N . 18889 1 61 . 1 1 16 16 ALA H H 1 8.352 0.001 . 1 . 634 . . 16 ALA H . 18889 1 62 . 1 1 16 16 ALA C C 13 178.414 0.001 . 1 . 635 . . 16 ALA C . 18889 1 63 . 1 1 16 16 ALA CA C 13 52.802 0.03 . 1 . 636 . . 16 ALA CA . 18889 1 64 . 1 1 16 16 ALA CB C 13 19.492 0.006 . 1 . 638 . . 16 ALA CB . 18889 1 65 . 1 1 16 16 ALA N N 15 123.873 0.006 . 1 . 633 . . 16 ALA N . 18889 1 66 . 1 1 17 17 GLY H H 1 8.492 0.003 . 1 . 375 . . 17 GLY H . 18889 1 67 . 1 1 17 17 GLY C C 13 174.093 0.005 . 1 . 377 . . 17 GLY C . 18889 1 68 . 1 1 17 17 GLY CA C 13 45.269 0.004 . 1 . 378 . . 17 GLY CA . 18889 1 69 . 1 1 17 17 GLY N N 15 108.246 0.025 . 1 . 376 . . 17 GLY N . 18889 1 70 . 1 1 18 18 ALA H H 1 8.297 0.001 . 1 . 370 . . 18 ALA H . 18889 1 71 . 1 1 18 18 ALA C C 13 178.412 0.006 . 1 . 372 . . 18 ALA C . 18889 1 72 . 1 1 18 18 ALA CA C 13 52.838 . . 1 . 373 . . 18 ALA CA . 18889 1 73 . 1 1 18 18 ALA CB C 13 19.417 0.024 . 1 . 374 . . 18 ALA CB . 18889 1 74 . 1 1 18 18 ALA N N 15 123.862 0.048 . 1 . 371 . . 18 ALA N . 18889 1 75 . 1 1 19 19 GLY H H 1 8.502 0.004 . 1 . 623 . . 19 GLY H . 18889 1 76 . 1 1 19 19 GLY C C 13 174.791 0.012 . 1 . 381 . . 19 GLY C . 18889 1 77 . 1 1 19 19 GLY CA C 13 45.447 0.012 . 1 . 382 . . 19 GLY CA . 18889 1 78 . 1 1 19 19 GLY N N 15 108.202 0.051 . 1 . 624 . . 19 GLY N . 18889 1 79 . 1 1 20 20 GLY H H 1 8.311 0.001 . 1 . 379 . . 20 GLY H . 18889 1 80 . 1 1 20 20 GLY C C 13 174.297 0.004 . 1 . 383 . . 20 GLY C . 18889 1 81 . 1 1 20 20 GLY CA C 13 45.306 0.006 . 1 . 384 . . 20 GLY CA . 18889 1 82 . 1 1 20 20 GLY N N 15 108.571 0.025 . 1 . 380 . . 20 GLY N . 18889 1 83 . 1 1 21 21 ARG H H 1 8.346 0.003 . 1 . 385 . . 21 ARG H . 18889 1 84 . 1 1 21 21 ARG C C 13 176.532 0.024 . 1 . 387 . . 21 ARG C . 18889 1 85 . 1 1 21 21 ARG CA C 13 56.340 0.035 . 1 . 388 . . 21 ARG CA . 18889 1 86 . 1 1 21 21 ARG CB C 13 31.002 0.017 . 1 . 389 . . 21 ARG CB . 18889 1 87 . 1 1 21 21 ARG N N 15 120.634 0.02 . 1 . 386 . . 21 ARG N . 18889 1 88 . 1 1 22 22 GLN H H 1 8.592 0.001 . 1 . 390 . . 22 GLN H . 18889 1 89 . 1 1 22 22 GLN C C 13 176.105 0.007 . 1 . 392 . . 22 GLN C . 18889 1 90 . 1 1 22 22 GLN CA C 13 56.040 0.038 . 1 . 393 . . 22 GLN CA . 18889 1 91 . 1 1 22 22 GLN CB C 13 29.588 0.05 . 1 . 394 . . 22 GLN CB . 18889 1 92 . 1 1 22 22 GLN N N 15 122.012 0.007 . 1 . 391 . . 22 GLN N . 18889 1 93 . 1 1 23 23 ARG H H 1 8.586 0.002 . 1 . 395 . . 23 ARG H . 18889 1 94 . 1 1 23 23 ARG C C 13 176.879 0.016 . 1 . 397 . . 23 ARG C . 18889 1 95 . 1 1 23 23 ARG CA C 13 56.480 0.016 . 1 . 398 . . 23 ARG CA . 18889 1 96 . 1 1 23 23 ARG CB C 13 31.101 0.001 . 1 . 399 . . 23 ARG CB . 18889 1 97 . 1 1 23 23 ARG N N 15 122.993 0.008 . 1 . 396 . . 23 ARG N . 18889 1 98 . 1 1 24 24 GLY H H 1 8.572 0.005 . 1 . 400 . . 24 GLY H . 18889 1 99 . 1 1 24 24 GLY C C 13 174.002 0.002 . 1 . 402 . . 24 GLY C . 18889 1 100 . 1 1 24 24 GLY CA C 13 45.309 0.012 . 1 . 403 . . 24 GLY CA . 18889 1 101 . 1 1 24 24 GLY N N 15 110.286 0.027 . 1 . 401 . . 24 GLY N . 18889 1 102 . 1 1 25 25 GLN H H 1 8.398 0.002 . 1 . 404 . . 25 GLN H . 18889 1 103 . 1 1 25 25 GLN C C 13 175.897 0.007 . 1 . 406 . . 25 GLN C . 18889 1 104 . 1 1 25 25 GLN CA C 13 55.908 0.027 . 1 . 407 . . 25 GLN CA . 18889 1 105 . 1 1 25 25 GLN CB C 13 29.837 0.065 . 1 . 408 . . 25 GLN CB . 18889 1 106 . 1 1 25 25 GLN N N 15 119.795 0.005 . 1 . 405 . . 25 GLN N . 18889 1 107 . 1 1 26 26 ASN H H 1 8.663 0.003 . 1 . 409 . . 26 ASN H . 18889 1 108 . 1 1 26 26 ASN C C 13 175.294 0.008 . 1 . 411 . . 26 ASN C . 18889 1 109 . 1 1 26 26 ASN CA C 13 53.507 0.01 . 1 . 412 . . 26 ASN CA . 18889 1 110 . 1 1 26 26 ASN CB C 13 39.007 0.01 . 1 . 413 . . 26 ASN CB . 18889 1 111 . 1 1 26 26 ASN N N 15 120.502 0.031 . 1 . 410 . . 26 ASN N . 18889 1 112 . 1 1 27 27 LYS H H 1 8.481 0.001 . 1 . 414 . . 27 LYS H . 18889 1 113 . 1 1 27 27 LYS C C 13 176.479 0.01 . 1 . 416 . . 27 LYS C . 18889 1 114 . 1 1 27 27 LYS CA C 13 56.491 0.013 . 1 . 417 . . 27 LYS CA . 18889 1 115 . 1 1 27 27 LYS CB C 13 33.180 0.028 . 1 . 418 . . 27 LYS CB . 18889 1 116 . 1 1 27 27 LYS N N 15 122.216 0.018 . 1 . 415 . . 27 LYS N . 18889 1 117 . 1 1 28 28 GLU H H 1 8.498 0.001 . 1 . 419 . . 28 GLU H . 18889 1 118 . 1 1 28 28 GLU C C 13 176.301 0.001 . 1 . 421 . . 28 GLU C . 18889 1 119 . 1 1 28 28 GLU CA C 13 56.600 . . 1 . 422 . . 28 GLU CA . 18889 1 120 . 1 1 28 28 GLU CB C 13 30.587 0.018 . 1 . 423 . . 28 GLU CB . 18889 1 121 . 1 1 28 28 GLU N N 15 122.090 0.014 . 1 . 420 . . 28 GLU N . 18889 1 122 . 1 1 29 29 ARG H H 1 8.499 0.001 . 1 . 424 . . 29 ARG H . 18889 1 123 . 1 1 29 29 ARG C C 13 173.800 . . 1 . 426 . . 29 ARG C . 18889 1 124 . 1 1 29 29 ARG CA C 13 54.200 . . 1 . 427 . . 29 ARG CA . 18889 1 125 . 1 1 29 29 ARG CB C 13 30.400 . . 1 . 428 . . 29 ARG CB . 18889 1 126 . 1 1 29 29 ARG N N 15 123.394 0.015 . 1 . 425 . . 29 ARG N . 18889 1 127 . 1 1 32 32 PRO C C 13 176.709 . . 1 . 647 . . 32 PRO C . 18889 1 128 . 1 1 32 32 PRO CA C 13 62.839 . . 1 . 649 . . 32 PRO CA . 18889 1 129 . 1 1 32 32 PRO CB C 13 31.997 . . 1 . 651 . . 32 PRO CB . 18889 1 130 . 1 1 33 33 VAL H H 1 8.207 0.001 . 1 . 626 . . 33 VAL H . 18889 1 131 . 1 1 33 33 VAL C C 13 174.738 . . 1 . 646 . . 33 VAL C . 18889 1 132 . 1 1 33 33 VAL CA C 13 59.891 . . 1 . 648 . . 33 VAL CA . 18889 1 133 . 1 1 33 33 VAL CB C 13 32.699 . . 1 . 650 . . 33 VAL CB . 18889 1 134 . 1 1 33 33 VAL N N 15 120.825 0.006 . 1 . 625 . . 33 VAL N . 18889 1 135 . 1 1 34 34 PRO C C 13 176.336 . . 1 . 644 . . 34 PRO C . 18889 1 136 . 1 1 34 34 PRO CA C 13 63.247 0.005 . 1 . 641 . . 34 PRO CA . 18889 1 137 . 1 1 34 34 PRO CB C 13 32.209 . . 1 . 643 . . 34 PRO CB . 18889 1 138 . 1 1 35 35 ASN H H 1 8.548 0.001 . 1 . 627 . . 35 ASN H . 18889 1 139 . 1 1 35 35 ASN C C 13 173.844 . . 1 . 645 . . 35 ASN C . 18889 1 140 . 1 1 35 35 ASN CA C 13 51.407 . . 1 . 640 . . 35 ASN CA . 18889 1 141 . 1 1 35 35 ASN CB C 13 38.833 . . 1 . 642 . . 35 ASN CB . 18889 1 142 . 1 1 35 35 ASN N N 15 119.789 0.009 . 1 . 628 . . 35 ASN N . 18889 1 143 . 1 1 36 36 PRO C C 13 176.500 . . 1 . 431 . . 36 PRO C . 18889 1 144 . 1 1 36 36 PRO CA C 13 63.690 0.002 . 1 . 432 . . 36 PRO CA . 18889 1 145 . 1 1 36 36 PRO CB C 13 32.115 0.015 . 1 . 433 . . 36 PRO CB . 18889 1 146 . 1 1 37 37 ASP H H 1 8.319 0.001 . 1 . 429 . . 37 ASP H . 18889 1 147 . 1 1 37 37 ASP C C 13 176.000 . . 1 . 438 . . 37 ASP C . 18889 1 148 . 1 1 37 37 ASP CA C 13 54.696 0.006 . 1 . 434 . . 37 ASP CA . 18889 1 149 . 1 1 37 37 ASP CB C 13 41.189 0.015 . 1 . 435 . . 37 ASP CB . 18889 1 150 . 1 1 37 37 ASP N N 15 119.520 0.016 . 1 . 430 . . 37 ASP N . 18889 1 151 . 1 1 38 38 TYR H H 1 7.931 0.001 . 1 . 436 . . 38 TYR H . 18889 1 152 . 1 1 38 38 TYR C C 13 175.300 0.0 . 1 . 439 . . 38 TYR C . 18889 1 153 . 1 1 38 38 TYR CA C 13 57.700 0.0 . 1 . 440 . . 38 TYR CA . 18889 1 154 . 1 1 38 38 TYR CB C 13 39.100 . . 1 . 441 . . 38 TYR CB . 18889 1 155 . 1 1 38 38 TYR N N 15 119.893 0.014 . 1 . 437 . . 38 TYR N . 18889 1 156 . 1 1 39 39 GLU H H 1 8.141 0.002 . 1 . 442 . . 39 GLU H . 18889 1 157 . 1 1 39 39 GLU C C 13 174.000 . . 1 . 444 . . 39 GLU C . 18889 1 158 . 1 1 39 39 GLU CA C 13 54.200 . . 1 . 445 . . 39 GLU CA . 18889 1 159 . 1 1 39 39 GLU CB C 13 30.500 . . 1 . 446 . . 39 GLU CB . 18889 1 160 . 1 1 39 39 GLU N N 15 124.300 0.002 . 1 . 443 . . 39 GLU N . 18889 1 161 . 1 1 40 40 PRO C C 13 176.800 . . 1 . 449 . . 40 PRO C . 18889 1 162 . 1 1 40 40 PRO CA C 13 63.100 . . 1 . 450 . . 40 PRO CA . 18889 1 163 . 1 1 40 40 PRO CB C 13 32.102 0.002 . 1 . 451 . . 40 PRO CB . 18889 1 164 . 1 1 41 41 ILE H H 1 8.230 0.001 . 1 . 447 . . 41 ILE H . 18889 1 165 . 1 1 41 41 ILE C C 13 176.500 . . 1 . 452 . . 41 ILE C . 18889 1 166 . 1 1 41 41 ILE CA C 13 61.400 0.0 . 1 . 453 . . 41 ILE CA . 18889 1 167 . 1 1 41 41 ILE CB C 13 38.598 0.003 . 1 . 454 . . 41 ILE CB . 18889 1 168 . 1 1 41 41 ILE N N 15 120.995 0.014 . 1 . 448 . . 41 ILE N . 18889 1 169 . 1 1 42 42 ARG H H 1 8.511 0.001 . 1 . 455 . . 42 ARG H . 18889 1 170 . 1 1 42 42 ARG C C 13 176.200 0.0 . 1 . 457 . . 42 ARG C . 18889 1 171 . 1 1 42 42 ARG CA C 13 56.000 . . 1 . 458 . . 42 ARG CA . 18889 1 172 . 1 1 42 42 ARG CB C 13 31.000 . . 1 . 459 . . 42 ARG CB . 18889 1 173 . 1 1 42 42 ARG N N 15 126.002 0.006 . 1 . 456 . . 42 ARG N . 18889 1 174 . 1 1 43 43 LYS H H 1 8.510 0.0 . 1 . 460 . . 43 LYS H . 18889 1 175 . 1 1 43 43 LYS C C 13 177.114 0.014 . 1 . 462 . . 43 LYS C . 18889 1 176 . 1 1 43 43 LYS CA C 13 56.700 . . 1 . 463 . . 43 LYS CA . 18889 1 177 . 1 1 43 43 LYS CB C 13 33.370 0.03 . 1 . 464 . . 43 LYS CB . 18889 1 178 . 1 1 43 43 LYS N N 15 123.496 0.014 . 1 . 461 . . 43 LYS N . 18889 1 179 . 1 1 44 44 GLY H H 1 8.589 0.003 . 1 . 366 . . 44 GLY H . 18889 1 180 . 1 1 44 44 GLY C C 13 174.100 . . 1 . 368 . . 44 GLY C . 18889 1 181 . 1 1 44 44 GLY CA C 13 45.304 0.004 . 1 . 369 . . 44 GLY CA . 18889 1 182 . 1 1 44 44 GLY N N 15 110.382 0.02 . 1 . 367 . . 44 GLY N . 18889 1 183 . 1 1 45 45 GLN H H 1 8.332 0.001 . 1 . 465 . . 45 GLN H . 18889 1 184 . 1 1 45 45 GLN C C 13 176.200 0.0 . 1 . 468 . . 45 GLN C . 18889 1 185 . 1 1 45 45 GLN CA C 13 56.099 0.018 . 1 . 469 . . 45 GLN CA . 18889 1 186 . 1 1 45 45 GLN CB C 13 29.888 0.018 . 1 . 470 . . 45 GLN CB . 18889 1 187 . 1 1 45 45 GLN N N 15 120.082 0.019 . 1 . 466 . . 45 GLN N . 18889 1 188 . 1 1 46 46 ARG H H 1 8.541 0.001 . 1 . 471 . . 46 ARG H . 18889 1 189 . 1 1 46 46 ARG C C 13 175.997 0.004 . 1 . 473 . . 46 ARG C . 18889 1 190 . 1 1 46 46 ARG CA C 13 56.488 0.01 . 1 . 474 . . 46 ARG CA . 18889 1 191 . 1 1 46 46 ARG CB C 13 31.190 0.014 . 1 . 475 . . 46 ARG CB . 18889 1 192 . 1 1 46 46 ARG N N 15 122.210 0.014 . 1 . 472 . . 46 ARG N . 18889 1 193 . 1 1 47 47 ASP H H 1 8.470 0.001 . 1 . 476 . . 47 ASP H . 18889 1 194 . 1 1 47 47 ASP C C 13 176.300 0.0 . 1 . 482 . . 47 ASP C . 18889 1 195 . 1 1 47 47 ASP CA C 13 54.391 0.006 . 1 . 478 . . 47 ASP CA . 18889 1 196 . 1 1 47 47 ASP CB C 13 41.400 . . 1 . 479 . . 47 ASP CB . 18889 1 197 . 1 1 47 47 ASP N N 15 121.596 0.012 . 1 . 477 . . 47 ASP N . 18889 1 198 . 1 1 48 48 LEU H H 1 8.239 0.001 . 1 . 480 . . 48 LEU H . 18889 1 199 . 1 1 48 48 LEU C C 13 177.300 0.0 . 1 . 483 . . 48 LEU C . 18889 1 200 . 1 1 48 48 LEU CA C 13 55.800 0.0 . 1 . 484 . . 48 LEU CA . 18889 1 201 . 1 1 48 48 LEU CB C 13 42.500 . . 1 . 485 . . 48 LEU CB . 18889 1 202 . 1 1 48 48 LEU N N 15 122.899 0.004 . 1 . 481 . . 48 LEU N . 18889 1 203 . 1 1 49 49 TYR H H 1 8.291 0.002 . 1 . 486 . . 49 TYR H . 18889 1 204 . 1 1 49 49 TYR C C 13 176.200 0.0 . 1 . 488 . . 49 TYR C . 18889 1 205 . 1 1 49 49 TYR CA C 13 58.000 . . 1 . 489 . . 49 TYR CA . 18889 1 206 . 1 1 49 49 TYR CB C 13 38.800 . . 1 . 490 . . 49 TYR CB . 18889 1 207 . 1 1 49 49 TYR N N 15 119.801 0.002 . 1 . 487 . . 49 TYR N . 18889 1 208 . 1 1 50 50 SER H H 1 8.230 0.001 . 1 . 491 . . 50 SER H . 18889 1 209 . 1 1 50 50 SER C C 13 175.000 . . 1 . 493 . . 50 SER C . 18889 1 210 . 1 1 50 50 SER CA C 13 58.700 0.0 . 1 . 494 . . 50 SER CA . 18889 1 211 . 1 1 50 50 SER CB C 13 64.000 . . 1 . 495 . . 50 SER CB . 18889 1 212 . 1 1 50 50 SER N N 15 117.508 0.016 . 1 . 492 . . 50 SER N . 18889 1 213 . 1 1 51 51 GLY H H 1 8.110 0.001 . 1 . 496 . . 51 GLY H . 18889 1 214 . 1 1 51 51 GLY C C 13 174.200 0.0 . 1 . 498 . . 51 GLY C . 18889 1 215 . 1 1 51 51 GLY CA C 13 45.500 . . 1 . 499 . . 51 GLY CA . 18889 1 216 . 1 1 51 51 GLY N N 15 110.407 0.015 . 1 . 497 . . 51 GLY N . 18889 1 217 . 1 1 52 52 LEU H H 1 8.109 0.002 . 1 . 500 . . 52 LEU H . 18889 1 218 . 1 1 52 52 LEU C C 13 177.400 0.0 . 1 . 502 . . 52 LEU C . 18889 1 219 . 1 1 52 52 LEU CA C 13 55.500 . . 1 . 503 . . 52 LEU CA . 18889 1 220 . 1 1 52 52 LEU CB C 13 42.600 . . 1 . 504 . . 52 LEU CB . 18889 1 221 . 1 1 52 52 LEU N N 15 121.194 0.011 . 1 . 501 . . 52 LEU N . 18889 1 222 . 1 1 53 53 ASN H H 1 8.550 0.0 . 1 . 505 . . 53 ASN H . 18889 1 223 . 1 1 53 53 ASN C C 13 175.200 0.0 . 1 . 507 . . 53 ASN C . 18889 1 224 . 1 1 53 53 ASN CA C 13 53.508 0.011 . 1 . 508 . . 53 ASN CA . 18889 1 225 . 1 1 53 53 ASN CB C 13 38.803 0.004 . 1 . 509 . . 53 ASN CB . 18889 1 226 . 1 1 53 53 ASN N N 15 119.114 0.018 . 1 . 506 . . 53 ASN N . 18889 1 227 . 1 1 54 54 GLN H H 1 8.310 0.001 . 1 . 510 . . 54 GLN H . 18889 1 228 . 1 1 54 54 GLN C C 13 175.800 0.0 . 1 . 512 . . 54 GLN C . 18889 1 229 . 1 1 54 54 GLN CA C 13 55.993 0.01 . 1 . 513 . . 54 GLN CA . 18889 1 230 . 1 1 54 54 GLN CB C 13 29.800 . . 1 . 514 . . 54 GLN CB . 18889 1 231 . 1 1 54 54 GLN N N 15 120.596 0.009 . 1 . 511 . . 54 GLN N . 18889 1 232 . 1 1 55 55 ARG H H 1 8.441 0.002 . 1 . 515 . . 55 ARG H . 18889 1 233 . 1 1 55 55 ARG C C 13 176.000 . . 1 . 517 . . 55 ARG C . 18889 1 234 . 1 1 55 55 ARG CA C 13 56.311 0.016 . 1 . 518 . . 55 ARG CA . 18889 1 235 . 1 1 55 55 ARG CB C 13 31.100 0.0 . 1 . 519 . . 55 ARG CB . 18889 1 236 . 1 1 55 55 ARG N N 15 122.691 0.012 . 1 . 516 . . 55 ARG N . 18889 1 237 . 1 1 56 56 ARG H H 1 8.559 0.002 . 1 . 520 . . 56 ARG H . 18889 1 238 . 1 1 56 56 ARG C C 13 175.400 . . 1 . 522 . . 56 ARG C . 18889 1 239 . 1 1 56 56 ARG CA C 13 56.299 0.002 . 1 . 523 . . 56 ARG CA . 18889 1 240 . 1 1 56 56 ARG CB C 13 31.000 . . 1 . 524 . . 56 ARG CB . 18889 1 241 . 1 1 56 56 ARG N N 15 124.198 0.028 . 1 . 521 . . 56 ARG N . 18889 1 242 . 1 1 57 57 ILE H H 1 7.949 0.001 . 1 . 525 . . 57 ILE H . 18889 1 243 . 1 1 57 57 ILE C C 13 172.500 . . 1 . 527 . . 57 ILE C . 18889 1 244 . 1 1 57 57 ILE CA C 13 63.100 . . 1 . 528 . . 57 ILE CA . 18889 1 245 . 1 1 57 57 ILE CB C 13 39.700 . . 1 . 529 . . 57 ILE CB . 18889 1 246 . 1 1 57 57 ILE N N 15 127.202 0.005 . 1 . 526 . . 57 ILE N . 18889 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 18889 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Native state' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' 1 $Native isotropic 18889 2 2 '3D HNCACB' 1 $Native isotropic 18889 2 3 '3D HN(CA)CO' 1 $Native isotropic 18889 2 4 '3D HNCO' 1 $Native isotropic 18889 2 5 '3D HN(CO)CA' 1 $Native isotropic 18889 2 6 '3D HN(CO)CACB' 1 $Native isotropic 18889 2 7 '2D 1H-15N HSQC/HMQC' 1 $Native isotropic 18889 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS C C 13 176.334 . . 1 . 758 . . 3 LYS C . 18889 2 2 . 1 1 3 3 LYS CA C 13 56.553 . . 1 . 756 . . 3 LYS CA . 18889 2 3 . 1 1 3 3 LYS CB C 13 32.826 . . 1 . 757 . . 3 LYS CB . 18889 2 4 . 1 1 4 4 ASN H H 1 8.309 0.001 . 1 . 1 . . 4 ASN H . 18889 2 5 . 1 1 4 4 ASN C C 13 175.188 0.012 . 1 . 5 . . 4 ASN C . 18889 2 6 . 1 1 4 4 ASN CA C 13 53.204 0.007 . 1 . 6 . . 4 ASN CA . 18889 2 7 . 1 1 4 4 ASN CB C 13 38.751 0.064 . 1 . 7 . . 4 ASN CB . 18889 2 8 . 1 1 4 4 ASN N N 15 119.330 0.017 . 1 . 2 . . 4 ASN N . 18889 2 9 . 1 1 5 5 ARG H H 1 8.268 0.002 . 1 . 3 . . 5 ARG H . 18889 2 10 . 1 1 5 5 ARG C C 13 176.290 0.004 . 1 . 8 . . 5 ARG C . 18889 2 11 . 1 1 5 5 ARG CA C 13 56.379 0.021 . 1 . 9 . . 5 ARG CA . 18889 2 12 . 1 1 5 5 ARG CB C 13 30.698 0.002 . 1 . 10 . . 5 ARG CB . 18889 2 13 . 1 1 5 5 ARG N N 15 121.869 0.024 . 1 . 4 . . 5 ARG N . 18889 2 14 . 1 1 6 6 LYS H H 1 8.303 0.002 . 1 . 11 . . 6 LYS H . 18889 2 15 . 1 1 6 6 LYS C C 13 176.272 0.005 . 1 . 13 . . 6 LYS C . 18889 2 16 . 1 1 6 6 LYS CA C 13 56.305 0.007 . 1 . 14 . . 6 LYS CA . 18889 2 17 . 1 1 6 6 LYS CB C 13 33.000 0.0 . 1 . 15 . . 6 LYS CB . 18889 2 18 . 1 1 6 6 LYS N N 15 122.576 0.013 . 1 . 12 . . 6 LYS N . 18889 2 19 . 1 1 7 7 ALA H H 1 8.221 0.001 . 1 . 16 . . 7 ALA H . 18889 2 20 . 1 1 7 7 ALA C C 13 177.560 0.002 . 1 . 18 . . 7 ALA C . 18889 2 21 . 1 1 7 7 ALA CA C 13 52.393 0.022 . 1 . 19 . . 7 ALA CA . 18889 2 22 . 1 1 7 7 ALA CB C 13 19.400 0.0 . 1 . 20 . . 7 ALA CB . 18889 2 23 . 1 1 7 7 ALA N N 15 125.625 0.028 . 1 . 17 . . 7 ALA N . 18889 2 24 . 1 1 8 8 LYS H H 1 8.272 0.002 . 1 . 21 . . 8 LYS H . 18889 2 25 . 1 1 8 8 LYS C C 13 176.219 0.013 . 1 . 23 . . 8 LYS C . 18889 2 26 . 1 1 8 8 LYS CA C 13 56.110 0.008 . 1 . 24 . . 8 LYS CA . 18889 2 27 . 1 1 8 8 LYS CB C 13 33.111 0.018 . 1 . 25 . . 8 LYS CB . 18889 2 28 . 1 1 8 8 LYS N N 15 121.315 0.013 . 1 . 22 . . 8 LYS N . 18889 2 29 . 1 1 9 9 ALA H H 1 8.270 0.001 . 1 . 26 . . 9 ALA H . 18889 2 30 . 1 1 9 9 ALA C C 13 177.357 0.003 . 1 . 28 . . 9 ALA C . 18889 2 31 . 1 1 9 9 ALA CA C 13 52.203 0.017 . 1 . 29 . . 9 ALA CA . 18889 2 32 . 1 1 9 9 ALA CB C 13 19.404 0.005 . 1 . 30 . . 9 ALA CB . 18889 2 33 . 1 1 9 9 ALA N N 15 125.921 0.017 . 1 . 27 . . 9 ALA N . 18889 2 34 . 1 1 10 10 LYS H H 1 8.319 0.002 . 1 . 31 . . 10 LYS H . 18889 2 35 . 1 1 10 10 LYS C C 13 174.570 . . 1 . 33 . . 10 LYS C . 18889 2 36 . 1 1 10 10 LYS CA C 13 54.280 . . 1 . 34 . . 10 LYS CA . 18889 2 37 . 1 1 10 10 LYS CB C 13 32.400 . . 1 . 35 . . 10 LYS CB . 18889 2 38 . 1 1 10 10 LYS N N 15 122.666 0.019 . 1 . 32 . . 10 LYS N . 18889 2 39 . 1 1 11 11 PRO C C 13 176.797 0.003 . 1 . 38 . . 11 PRO C . 18889 2 40 . 1 1 11 11 PRO CA C 13 63.010 0.002 . 1 . 39 . . 11 PRO CA . 18889 2 41 . 1 1 11 11 PRO CB C 13 32.100 . . 1 . 40 . . 11 PRO CB . 18889 2 42 . 1 1 12 12 VAL H H 1 8.309 0.001 . 1 . 36 . . 12 VAL H . 18889 2 43 . 1 1 12 12 VAL C C 13 176.489 0.015 . 1 . 41 . . 12 VAL C . 18889 2 44 . 1 1 12 12 VAL CA C 13 62.300 0.0 . 1 . 42 . . 12 VAL CA . 18889 2 45 . 1 1 12 12 VAL CB C 13 32.800 0.0 . 1 . 43 . . 12 VAL CB . 18889 2 46 . 1 1 12 12 VAL N N 15 121.097 0.017 . 1 . 37 . . 12 VAL N . 18889 2 47 . 1 1 13 13 THR H H 1 8.251 0.002 . 1 . 44 . . 13 THR H . 18889 2 48 . 1 1 13 13 THR C C 13 174.298 0.003 . 1 . 46 . . 13 THR C . 18889 2 49 . 1 1 13 13 THR CA C 13 61.700 0.0 . 1 . 47 . . 13 THR CA . 18889 2 50 . 1 1 13 13 THR CB C 13 69.788 0.017 . 1 . 48 . . 13 THR CB . 18889 2 51 . 1 1 13 13 THR N N 15 119.008 0.017 . 1 . 45 . . 13 THR N . 18889 2 52 . 1 1 14 14 ARG H H 1 8.439 0.001 . 1 . 49 . . 14 ARG H . 18889 2 53 . 1 1 14 14 ARG C C 13 176.600 . . 1 . 51 . . 14 ARG C . 18889 2 54 . 1 1 14 14 ARG CA C 13 56.196 0.015 . 1 . 52 . . 14 ARG CA . 18889 2 55 . 1 1 14 14 ARG CB C 13 30.911 0.016 . 1 . 53 . . 14 ARG CB . 18889 2 56 . 1 1 14 14 ARG N N 15 124.204 0.007 . 1 . 50 . . 14 ARG N . 18889 2 57 . 1 1 15 15 GLY H H 1 8.468 0.002 . 1 . 54 . . 15 GLY H . 18889 2 58 . 1 1 15 15 GLY C C 13 173.900 . . 1 . 56 . . 15 GLY C . 18889 2 59 . 1 1 15 15 GLY CA C 13 45.166 0.01 . 1 . 57 . . 15 GLY CA . 18889 2 60 . 1 1 15 15 GLY N N 15 110.614 0.015 . 1 . 55 . . 15 GLY N . 18889 2 61 . 1 1 16 16 ALA H H 1 8.280 0.002 . 1 . 58 . . 16 ALA H . 18889 2 62 . 1 1 16 16 ALA C C 13 178.448 0.001 . 1 . 60 . . 16 ALA C . 18889 2 63 . 1 1 16 16 ALA CA C 13 52.760 0.02 . 1 . 61 . . 16 ALA CA . 18889 2 64 . 1 1 16 16 ALA CB C 13 19.279 0.041 . 1 . 62 . . 16 ALA CB . 18889 2 65 . 1 1 16 16 ALA N N 15 123.923 0.012 . 1 . 59 . . 16 ALA N . 18889 2 66 . 1 1 17 17 GLY H H 1 8.438 0.007 . 1 . 271 . . 17 GLY H . 18889 2 67 . 1 1 17 17 GLY C C 13 174.195 0.008 . 1 . 273 . . 17 GLY C . 18889 2 68 . 1 1 17 17 GLY CA C 13 45.276 0.026 . 1 . 274 . . 17 GLY CA . 18889 2 69 . 1 1 17 17 GLY N N 15 108.254 0.035 . 1 . 272 . . 17 GLY N . 18889 2 70 . 1 1 18 18 ALA H H 1 8.210 0.0 . 1 . 275 . . 18 ALA H . 18889 2 71 . 1 1 18 18 ALA C C 13 178.482 0.006 . 1 . 277 . . 18 ALA C . 18889 2 72 . 1 1 18 18 ALA CA C 13 52.758 0.017 . 1 . 278 . . 18 ALA CA . 18889 2 73 . 1 1 18 18 ALA CB C 13 19.200 . . 1 . 279 . . 18 ALA CB . 18889 2 74 . 1 1 18 18 ALA N N 15 123.920 0.018 . 1 . 276 . . 18 ALA N . 18889 2 75 . 1 1 19 19 GLY H H 1 8.457 0.002 . 1 . 656 . . 19 GLY H . 18889 2 76 . 1 1 19 19 GLY C C 13 174.872 0.005 . 1 . 65 . . 19 GLY C . 18889 2 77 . 1 1 19 19 GLY CA C 13 45.468 . . 1 . 66 . . 19 GLY CA . 18889 2 78 . 1 1 19 19 GLY N N 15 108.195 0.027 . 1 . 657 . . 19 GLY N . 18889 2 79 . 1 1 20 20 GLY H H 1 8.224 0.001 . 1 . 63 . . 20 GLY H . 18889 2 80 . 1 1 20 20 GLY C C 13 174.339 0.009 . 1 . 67 . . 20 GLY C . 18889 2 81 . 1 1 20 20 GLY CA C 13 45.300 . . 1 . 68 . . 20 GLY CA . 18889 2 82 . 1 1 20 20 GLY N N 15 108.593 0.032 . 1 . 64 . . 20 GLY N . 18889 2 83 . 1 1 21 21 ARG H H 1 8.201 0.001 . 1 . 69 . . 21 ARG H . 18889 2 84 . 1 1 21 21 ARG C C 13 176.500 . . 1 . 71 . . 21 ARG C . 18889 2 85 . 1 1 21 21 ARG CA C 13 56.294 0.018 . 1 . 72 . . 21 ARG CA . 18889 2 86 . 1 1 21 21 ARG CB C 13 30.730 0.04 . 1 . 73 . . 21 ARG CB . 18889 2 87 . 1 1 21 21 ARG N N 15 120.507 0.015 . 1 . 70 . . 21 ARG N . 18889 2 88 . 1 1 22 22 GLN H H 1 8.458 0.001 . 1 . 74 . . 22 GLN H . 18889 2 89 . 1 1 22 22 GLN C C 13 176.055 0.002 . 1 . 76 . . 22 GLN C . 18889 2 90 . 1 1 22 22 GLN CA C 13 55.906 0.008 . 1 . 77 . . 22 GLN CA . 18889 2 91 . 1 1 22 22 GLN CB C 13 29.326 0.043 . 1 . 78 . . 22 GLN CB . 18889 2 92 . 1 1 22 22 GLN N N 15 121.586 0.011 . 1 . 75 . . 22 GLN N . 18889 2 93 . 1 1 23 23 ARG H H 1 8.431 0.001 . 1 . 79 . . 23 ARG H . 18889 2 94 . 1 1 23 23 ARG C C 13 176.899 0.001 . 1 . 81 . . 23 ARG C . 18889 2 95 . 1 1 23 23 ARG CA C 13 56.458 0.04 . 1 . 82 . . 23 ARG CA . 18889 2 96 . 1 1 23 23 ARG CB C 13 30.793 0.011 . 1 . 83 . . 23 ARG CB . 18889 2 97 . 1 1 23 23 ARG N N 15 122.623 0.018 . 1 . 80 . . 23 ARG N . 18889 2 98 . 1 1 24 24 GLY H H 1 8.500 0.001 . 1 . 84 . . 24 GLY H . 18889 2 99 . 1 1 24 24 GLY C C 13 174.121 0.017 . 1 . 86 . . 24 GLY C . 18889 2 100 . 1 1 24 24 GLY CA C 13 45.297 0.05 . 1 . 87 . . 24 GLY CA . 18889 2 101 . 1 1 24 24 GLY N N 15 110.205 0.014 . 1 . 85 . . 24 GLY N . 18889 2 102 . 1 1 25 25 GLN H H 1 8.281 0.001 . 1 . 88 . . 25 GLN H . 18889 2 103 . 1 1 25 25 GLN C C 13 175.818 0.013 . 1 . 90 . . 25 GLN C . 18889 2 104 . 1 1 25 25 GLN CA C 13 55.901 0.002 . 1 . 91 . . 25 GLN CA . 18889 2 105 . 1 1 25 25 GLN CB C 13 29.491 0.012 . 1 . 92 . . 25 GLN CB . 18889 2 106 . 1 1 25 25 GLN N N 15 119.716 0.016 . 1 . 89 . . 25 GLN N . 18889 2 107 . 1 1 26 26 ASN H H 1 8.521 0.002 . 1 . 93 . . 26 ASN H . 18889 2 108 . 1 1 26 26 ASN C C 13 175.156 0.005 . 1 . 95 . . 26 ASN C . 18889 2 109 . 1 1 26 26 ASN CA C 13 53.500 . . 1 . 96 . . 26 ASN CA . 18889 2 110 . 1 1 26 26 ASN CB C 13 38.801 0.002 . 1 . 97 . . 26 ASN CB . 18889 2 111 . 1 1 26 26 ASN N N 15 120.090 0.022 . 1 . 94 . . 26 ASN N . 18889 2 112 . 1 1 27 27 LYS H H 1 8.329 0.001 . 1 . 98 . . 27 LYS H . 18889 2 113 . 1 1 27 27 LYS C C 13 176.416 0.013 . 1 . 100 . . 27 LYS C . 18889 2 114 . 1 1 27 27 LYS CA C 13 56.440 0.064 . 1 . 101 . . 27 LYS CA . 18889 2 115 . 1 1 27 27 LYS CB C 13 32.894 0.006 . 1 . 102 . . 27 LYS CB . 18889 2 116 . 1 1 27 27 LYS N N 15 121.817 0.014 . 1 . 99 . . 27 LYS N . 18889 2 117 . 1 1 28 28 GLU H H 1 8.370 0.001 . 1 . 103 . . 28 GLU H . 18889 2 118 . 1 1 28 28 GLU C C 13 176.151 0.009 . 1 . 105 . . 28 GLU C . 18889 2 119 . 1 1 28 28 GLU CA C 13 56.503 0.004 . 1 . 106 . . 28 GLU CA . 18889 2 120 . 1 1 28 28 GLU CB C 13 30.231 0.011 . 1 . 107 . . 28 GLU CB . 18889 2 121 . 1 1 28 28 GLU N N 15 121.759 0.08 . 1 . 104 . . 28 GLU N . 18889 2 122 . 1 1 29 29 ARG H H 1 8.337 0.001 . 1 . 108 . . 29 ARG H . 18889 2 123 . 1 1 29 29 ARG C C 13 173.636 . . 1 . 110 . . 29 ARG C . 18889 2 124 . 1 1 29 29 ARG CA C 13 53.848 . . 1 . 111 . . 29 ARG CA . 18889 2 125 . 1 1 29 29 ARG CB C 13 30.218 . . 1 . 112 . . 29 ARG CB . 18889 2 126 . 1 1 29 29 ARG N N 15 123.357 0.012 . 1 . 109 . . 29 ARG N . 18889 2 127 . 1 1 32 32 PRO C C 13 176.675 . . 1 . 705 . . 32 PRO C . 18889 2 128 . 1 1 32 32 PRO CA C 13 62.760 0.018 . 1 . 710 . . 32 PRO CA . 18889 2 129 . 1 1 32 32 PRO CB C 13 31.904 . . 1 . 712 . . 32 PRO CB . 18889 2 130 . 1 1 33 33 VAL H H 1 8.084 0.0 . 1 . 654 . . 33 VAL H . 18889 2 131 . 1 1 33 33 VAL C C 13 174.610 . . 1 . 704 . . 33 VAL C . 18889 2 132 . 1 1 33 33 VAL CA C 13 59.676 . . 1 . 766 . . 33 VAL CA . 18889 2 133 . 1 1 33 33 VAL CB C 13 32.678 . . 1 . 711 . . 33 VAL CB . 18889 2 134 . 1 1 33 33 VAL N N 15 120.952 0.009 . 1 . 655 . . 33 VAL N . 18889 2 135 . 1 1 34 34 PRO C C 13 176.254 . . 1 . 702 . . 34 PRO C . 18889 2 136 . 1 1 34 34 PRO CA C 13 63.109 . . 1 . 709 . . 34 PRO CA . 18889 2 137 . 1 1 34 34 PRO CB C 13 32.080 . . 1 . 707 . . 34 PRO CB . 18889 2 138 . 1 1 35 35 ASN H H 1 8.417 0.0 . 1 . 652 . . 35 ASN H . 18889 2 139 . 1 1 35 35 ASN C C 13 173.804 . . 1 . 703 . . 35 ASN C . 18889 2 140 . 1 1 35 35 ASN CA C 13 51.251 . . 1 . 708 . . 35 ASN CA . 18889 2 141 . 1 1 35 35 ASN CB C 13 38.810 . . 1 . 706 . . 35 ASN CB . 18889 2 142 . 1 1 35 35 ASN N N 15 119.745 0.006 . 1 . 653 . . 35 ASN N . 18889 2 143 . 1 1 36 36 PRO C C 13 176.600 . . 1 . 115 . . 36 PRO C . 18889 2 144 . 1 1 36 36 PRO CA C 13 63.600 . . 1 . 116 . . 36 PRO CA . 18889 2 145 . 1 1 36 36 PRO CB C 13 32.000 . . 1 . 117 . . 36 PRO CB . 18889 2 146 . 1 1 37 37 ASP H H 1 8.199 0.002 . 1 . 113 . . 37 ASP H . 18889 2 147 . 1 1 37 37 ASP C C 13 175.800 . . 1 . 122 . . 37 ASP C . 18889 2 148 . 1 1 37 37 ASP CA C 13 54.572 0.035 . 1 . 118 . . 37 ASP CA . 18889 2 149 . 1 1 37 37 ASP CB C 13 40.900 0.0 . 1 . 119 . . 37 ASP CB . 18889 2 150 . 1 1 37 37 ASP N N 15 119.211 0.018 . 1 . 114 . . 37 ASP N . 18889 2 151 . 1 1 38 38 TYR H H 1 7.810 0.0 . 1 . 120 . . 38 TYR H . 18889 2 152 . 1 1 38 38 TYR C C 13 175.208 0.011 . 1 . 123 . . 38 TYR C . 18889 2 153 . 1 1 38 38 TYR CA C 13 57.610 0.013 . 1 . 124 . . 38 TYR CA . 18889 2 154 . 1 1 38 38 TYR CB C 13 38.809 0.013 . 1 . 125 . . 38 TYR CB . 18889 2 155 . 1 1 38 38 TYR N N 15 119.807 0.011 . 1 . 121 . . 38 TYR N . 18889 2 156 . 1 1 39 39 GLU H H 1 8.020 0.001 . 1 . 126 . . 39 GLU H . 18889 2 157 . 1 1 39 39 GLU C C 13 174.000 . . 1 . 128 . . 39 GLU C . 18889 2 158 . 1 1 39 39 GLU CA C 13 54.400 . . 1 . 129 . . 39 GLU CA . 18889 2 159 . 1 1 39 39 GLU CB C 13 30.100 . . 1 . 130 . . 39 GLU CB . 18889 2 160 . 1 1 39 39 GLU N N 15 124.497 0.012 . 1 . 127 . . 39 GLU N . 18889 2 161 . 1 1 40 40 PRO C C 13 176.971 0.029 . 1 . 133 . . 40 PRO C . 18889 2 162 . 1 1 40 40 PRO CA C 13 63.305 0.011 . 1 . 134 . . 40 PRO CA . 18889 2 163 . 1 1 40 40 PRO CB C 13 32.006 0.006 . 1 . 135 . . 40 PRO CB . 18889 2 164 . 1 1 41 41 ILE H H 1 8.051 0.001 . 1 . 131 . . 41 ILE H . 18889 2 165 . 1 1 41 41 ILE C C 13 176.515 0.015 . 1 . 136 . . 41 ILE C . 18889 2 166 . 1 1 41 41 ILE CA C 13 61.400 0.0 . 1 . 137 . . 41 ILE CA . 18889 2 167 . 1 1 41 41 ILE CB C 13 38.405 0.054 . 1 . 138 . . 41 ILE CB . 18889 2 168 . 1 1 41 41 ILE N N 15 120.219 0.022 . 1 . 132 . . 41 ILE N . 18889 2 169 . 1 1 42 42 ARG H H 1 8.314 0.003 . 1 . 139 . . 42 ARG H . 18889 2 170 . 1 1 42 42 ARG C C 13 176.271 0.031 . 1 . 141 . . 42 ARG C . 18889 2 171 . 1 1 42 42 ARG CA C 13 56.000 . . 1 . 142 . . 42 ARG CA . 18889 2 172 . 1 1 42 42 ARG CB C 13 30.746 0.047 . 1 . 143 . . 42 ARG CB . 18889 2 173 . 1 1 42 42 ARG N N 15 125.188 0.014 . 1 . 140 . . 42 ARG N . 18889 2 174 . 1 1 43 43 LYS H H 1 8.348 0.002 . 1 . 144 . . 43 LYS H . 18889 2 175 . 1 1 43 43 LYS C C 13 177.168 0.0 . 1 . 146 . . 43 LYS C . 18889 2 176 . 1 1 43 43 LYS CA C 13 56.900 . . 1 . 147 . . 43 LYS CA . 18889 2 177 . 1 1 43 43 LYS CB C 13 32.937 0.052 . 1 . 148 . . 43 LYS CB . 18889 2 178 . 1 1 43 43 LYS N N 15 122.825 0.023 . 1 . 145 . . 43 LYS N . 18889 2 179 . 1 1 44 44 GLY H H 1 8.472 0.002 . 1 . 149 . . 44 GLY H . 18889 2 180 . 1 1 44 44 GLY C C 13 174.209 0.006 . 1 . 151 . . 44 GLY C . 18889 2 181 . 1 1 44 44 GLY CA C 13 45.384 0.023 . 1 . 152 . . 44 GLY CA . 18889 2 182 . 1 1 44 44 GLY N N 15 110.118 0.019 . 1 . 150 . . 44 GLY N . 18889 2 183 . 1 1 45 45 GLN H H 1 8.172 0.001 . 1 . 153 . . 45 GLN H . 18889 2 184 . 1 1 45 45 GLN C C 13 176.152 0.001 . 1 . 155 . . 45 GLN C . 18889 2 185 . 1 1 45 45 GLN CA C 13 56.096 0.006 . 1 . 156 . . 45 GLN CA . 18889 2 186 . 1 1 45 45 GLN CB C 13 29.486 0.019 . 1 . 157 . . 45 GLN CB . 18889 2 187 . 1 1 45 45 GLN N N 15 119.919 0.012 . 1 . 154 . . 45 GLN N . 18889 2 188 . 1 1 46 46 ARG H H 1 8.369 0.004 . 1 . 158 . . 46 ARG H . 18889 2 189 . 1 1 46 46 ARG C C 13 176.051 0.006 . 1 . 160 . . 46 ARG C . 18889 2 190 . 1 1 46 46 ARG CA C 13 56.546 0.014 . 1 . 161 . . 46 ARG CA . 18889 2 191 . 1 1 46 46 ARG CB C 13 30.817 0.026 . 1 . 162 . . 46 ARG CB . 18889 2 192 . 1 1 46 46 ARG N N 15 121.825 0.039 . 1 . 159 . . 46 ARG N . 18889 2 193 . 1 1 47 47 ASP H H 1 8.321 0.001 . 1 . 163 . . 47 ASP H . 18889 2 194 . 1 1 47 47 ASP C C 13 176.368 0.017 . 1 . 167 . . 47 ASP C . 18889 2 195 . 1 1 47 47 ASP CA C 13 54.361 0.055 . 1 . 168 . . 47 ASP CA . 18889 2 196 . 1 1 47 47 ASP CB C 13 41.044 0.064 . 1 . 169 . . 47 ASP CB . 18889 2 197 . 1 1 47 47 ASP N N 15 121.015 0.032 . 1 . 164 . . 47 ASP N . 18889 2 198 . 1 1 48 48 LEU H H 1 8.063 0.002 . 1 . 165 . . 48 LEU H . 18889 2 199 . 1 1 48 48 LEU C C 13 177.375 0.009 . 1 . 170 . . 48 LEU C . 18889 2 200 . 1 1 48 48 LEU CA C 13 55.801 0.001 . 1 . 171 . . 48 LEU CA . 18889 2 201 . 1 1 48 48 LEU CB C 13 42.199 0.001 . 1 . 172 . . 48 LEU CB . 18889 2 202 . 1 1 48 48 LEU N N 15 122.417 0.017 . 1 . 166 . . 48 LEU N . 18889 2 203 . 1 1 49 49 TYR H H 1 8.131 0.001 . 1 . 173 . . 49 TYR H . 18889 2 204 . 1 1 49 49 TYR C C 13 176.183 0.006 . 1 . 175 . . 49 TYR C . 18889 2 205 . 1 1 49 49 TYR CA C 13 57.913 0.011 . 1 . 176 . . 49 TYR CA . 18889 2 206 . 1 1 49 49 TYR CB C 13 38.500 . . 1 . 177 . . 49 TYR CB . 18889 2 207 . 1 1 49 49 TYR N N 15 119.299 0.007 . 1 . 174 . . 49 TYR N . 18889 2 208 . 1 1 50 50 SER H H 1 8.091 0.001 . 1 . 178 . . 50 SER H . 18889 2 209 . 1 1 50 50 SER C C 13 175.106 0.005 . 1 . 180 . . 50 SER C . 18889 2 210 . 1 1 50 50 SER CA C 13 58.800 0.0 . 1 . 181 . . 50 SER CA . 18889 2 211 . 1 1 50 50 SER CB C 13 63.700 0.0 . 1 . 182 . . 50 SER CB . 18889 2 212 . 1 1 50 50 SER N N 15 117.105 0.015 . 1 . 179 . . 50 SER N . 18889 2 213 . 1 1 51 51 GLY H H 1 8.111 0.001 . 1 . 183 . . 51 GLY H . 18889 2 214 . 1 1 51 51 GLY C C 13 174.337 0.01 . 1 . 185 . . 51 GLY C . 18889 2 215 . 1 1 51 51 GLY CA C 13 45.509 0.009 . 1 . 186 . . 51 GLY CA . 18889 2 216 . 1 1 51 51 GLY N N 15 110.409 0.011 . 1 . 184 . . 51 GLY N . 18889 2 217 . 1 1 52 52 LEU H H 1 8.010 0.001 . 1 . 187 . . 52 LEU H . 18889 2 218 . 1 1 52 52 LEU C C 13 177.402 0.003 . 1 . 189 . . 52 LEU C . 18889 2 219 . 1 1 52 52 LEU CA C 13 55.604 0.006 . 1 . 190 . . 52 LEU CA . 18889 2 220 . 1 1 52 52 LEU CB C 13 42.300 . . 1 . 191 . . 52 LEU CB . 18889 2 221 . 1 1 52 52 LEU N N 15 121.209 0.018 . 1 . 188 . . 52 LEU N . 18889 2 222 . 1 1 53 53 ASN H H 1 8.391 0.002 . 1 . 192 . . 53 ASN H . 18889 2 223 . 1 1 53 53 ASN C C 13 175.000 . . 1 . 194 . . 53 ASN C . 18889 2 224 . 1 1 53 53 ASN CA C 13 53.500 . . 1 . 195 . . 53 ASN CA . 18889 2 225 . 1 1 53 53 ASN CB C 13 38.600 . . 1 . 196 . . 53 ASN CB . 18889 2 226 . 1 1 53 53 ASN N N 15 118.592 0.016 . 1 . 193 . . 53 ASN N . 18889 2 227 . 1 1 54 54 GLN H H 1 8.151 0.001 . 1 . 197 . . 54 GLN H . 18889 2 228 . 1 1 54 54 GLN C C 13 175.700 0.0 . 1 . 199 . . 54 GLN C . 18889 2 229 . 1 1 54 54 GLN CA C 13 55.904 0.006 . 1 . 200 . . 54 GLN CA . 18889 2 230 . 1 1 54 54 GLN CB C 13 29.547 0.052 . 1 . 201 . . 54 GLN CB . 18889 2 231 . 1 1 54 54 GLN N N 15 120.097 0.01 . 1 . 198 . . 54 GLN N . 18889 2 232 . 1 1 55 55 ARG H H 1 8.270 0.001 . 1 . 202 . . 55 ARG H . 18889 2 233 . 1 1 55 55 ARG C C 13 175.900 0.0 . 1 . 204 . . 55 ARG C . 18889 2 234 . 1 1 55 55 ARG CA C 13 56.191 0.019 . 1 . 205 . . 55 ARG CA . 18889 2 235 . 1 1 55 55 ARG CB C 13 30.792 0.067 . 1 . 206 . . 55 ARG CB . 18889 2 236 . 1 1 55 55 ARG N N 15 122.210 0.021 . 1 . 203 . . 55 ARG N . 18889 2 237 . 1 1 56 56 ARG H H 1 8.388 0.001 . 1 . 207 . . 56 ARG H . 18889 2 238 . 1 1 56 56 ARG C C 13 175.205 0.007 . 1 . 209 . . 56 ARG C . 18889 2 239 . 1 1 56 56 ARG CA C 13 56.180 0.016 . 1 . 210 . . 56 ARG CA . 18889 2 240 . 1 1 56 56 ARG CB C 13 30.704 0.006 . 1 . 211 . . 56 ARG CB . 18889 2 241 . 1 1 56 56 ARG N N 15 123.802 0.011 . 1 . 208 . . 56 ARG N . 18889 2 242 . 1 1 57 57 ILE H H 1 7.721 0.001 . 1 . 212 . . 57 ILE H . 18889 2 243 . 1 1 57 57 ILE C C 13 172.300 . . 1 . 214 . . 57 ILE C . 18889 2 244 . 1 1 57 57 ILE CA C 13 62.800 . . 1 . 215 . . 57 ILE CA . 18889 2 245 . 1 1 57 57 ILE CB C 13 39.600 . . 1 . 216 . . 57 ILE CB . 18889 2 246 . 1 1 57 57 ILE N N 15 126.705 0.008 . 1 . 213 . . 57 ILE N . 18889 2 stop_ save_