################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52403 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AtREM12 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 . _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 '2D 1H-1H TOCSY' . . . 52403 1 2 '2D 1H-1H NOESY' . . . 52403 1 3 '2D 1H-15N HSQC' . . . 52403 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52403 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1 1 GLU H H 1 8.305 0.002 . 1 . . 483 . . 1 GLU H . 52403 1 2 . 1 . 1 1 1 GLU HA H 1 4.263 0.008 . 1 . . 410 . . 1 GLU HA . 52403 1 3 . 1 . 1 1 1 GLU HB2 H 1 1.888 0.001 . 2 . . 407 . . 1 GLU HB2 . 52403 1 4 . 1 . 1 1 1 GLU HB3 H 1 1.997 0.001 . 2 . . 408 . . 1 GLU HB3 . 52403 1 5 . 1 . 1 1 1 GLU HG2 H 1 2.366 0.008 . 1 . . 409 . . 1 GLU HG2 . 52403 1 6 . 1 . 1 1 1 GLU N N 15 125.864 . . 1 . . 1846 . . 1 GLU N . 52403 1 7 . 1 . 1 2 2 THR H H 1 8.109 0.005 . 1 . . 721 . . 2 THR H . 52403 1 8 . 1 . 1 2 2 THR HA H 1 4.214 0.009 . 1 . . 488 . . 2 THR HA . 52403 1 9 . 1 . 1 2 2 THR HB H 1 4.159 0.004 . 1 . . 722 . . 2 THR HB . 52403 1 10 . 1 . 1 2 2 THR HG21 H 1 1.125 0.009 . 1 . . 723 . . 2 THR HG21 . 52403 1 11 . 1 . 1 2 2 THR HG22 H 1 1.125 0.009 . 1 . . 723 . . 2 THR HG22 . 52403 1 12 . 1 . 1 2 2 THR HG23 H 1 1.125 0.009 . 1 . . 723 . . 2 THR HG23 . 52403 1 13 . 1 . 1 2 2 THR N N 15 115.064 . . 1 . . 449 . . 2 THR N . 52403 1 14 . 1 . 1 3 3 ALA H H 1 8.217 0.012 . 1 . . 425 . . 3 ALA H . 52403 1 15 . 1 . 1 3 3 ALA HA H 1 4.182 0.012 . 1 . . 427 . . 3 ALA HA . 52403 1 16 . 1 . 1 3 3 ALA HB1 H 1 1.317 0.006 . 1 . . 428 . . 3 ALA HB1 . 52403 1 17 . 1 . 1 3 3 ALA HB2 H 1 1.317 0.006 . 1 . . 428 . . 3 ALA HB2 . 52403 1 18 . 1 . 1 3 3 ALA HB3 H 1 1.317 0.006 . 1 . . 428 . . 3 ALA HB3 . 52403 1 19 . 1 . 1 3 3 ALA N N 15 126.094 . . 1 . . 426 . . 3 ALA N . 52403 1 20 . 1 . 1 4 4 ALA H H 1 8.123 0.002 . 1 . . 439 . . 4 ALA H . 52403 1 21 . 1 . 1 4 4 ALA HA H 1 4.100 0.009 . 1 . . 442 . . 4 ALA HA . 52403 1 22 . 1 . 1 4 4 ALA HB1 H 1 1.258 0.006 . 1 . . 441 . . 4 ALA HB1 . 52403 1 23 . 1 . 1 4 4 ALA HB2 H 1 1.258 0.006 . 1 . . 441 . . 4 ALA HB2 . 52403 1 24 . 1 . 1 4 4 ALA HB3 H 1 1.258 0.006 . 1 . . 441 . . 4 ALA HB3 . 52403 1 25 . 1 . 1 4 4 ALA N N 15 122.965 . . 1 . . 440 . . 4 ALA N . 52403 1 26 . 1 . 1 5 5 LYS H H 1 8.031 0.007 . 1 . . 477 . . 5 LYS H . 52403 1 27 . 1 . 1 5 5 LYS HA H 1 4.092 0.009 . 1 . . 478 . . 5 LYS HA . 52403 1 28 . 1 . 1 5 5 LYS HB2 H 1 1.588 0.008 . 2 . . 474 . . 5 LYS HB2 . 52403 1 29 . 1 . 1 5 5 LYS HB3 H 1 1.519 0.013 . 2 . . 476 . . 5 LYS HB3 . 52403 1 30 . 1 . 1 5 5 LYS HG2 H 1 1.160 0.009 . 1 . . 479 . . 5 LYS HG2 . 52403 1 31 . 1 . 1 5 5 LYS HD2 H 1 1.201 0.005 . 1 . . 480 . . 5 LYS HD2 . 52403 1 32 . 1 . 1 5 5 LYS HE2 H 1 2.851 0.006 . 1 . . 475 . . 5 LYS HE2 . 52403 1 33 . 1 . 1 5 5 LYS HZ1 H 1 7.432 0.001 . 1 . . 1879 . . 5 LYS HZ1 . 52403 1 34 . 1 . 1 5 5 LYS HZ2 H 1 7.432 0.001 . 1 . . 1879 . . 5 LYS HZ2 . 52403 1 35 . 1 . 1 5 5 LYS HZ3 H 1 7.432 0.001 . 1 . . 1879 . . 5 LYS HZ3 . 52403 1 36 . 1 . 1 5 5 LYS N N 15 119.647 . . 1 . . 719 . . 5 LYS N . 52403 1 37 . 1 . 1 6 6 TYR H H 1 7.919 0.005 . 1 . . 734 . . 6 TYR H . 52403 1 38 . 1 . 1 6 6 TYR HA H 1 4.440 0.005 . 1 . . 735 . . 6 TYR HA . 52403 1 39 . 1 . 1 6 6 TYR HB2 H 1 2.874 0.005 . 2 . . 736 . . 6 TYR HB2 . 52403 1 40 . 1 . 1 6 6 TYR HB3 H 1 2.936 0.004 . 2 . . 737 . . 6 TYR HB3 . 52403 1 41 . 1 . 1 6 6 TYR HD1 H 1 7.015 0.004 . 1 . . 732 . . 6 TYR HD1 . 52403 1 42 . 1 . 1 6 6 TYR HD2 H 1 7.015 0.004 . 1 . . 732 . . 6 TYR HD2 . 52403 1 43 . 1 . 1 6 6 TYR HE1 H 1 6.718 0.004 . 1 . . 733 . . 6 TYR HE1 . 52403 1 44 . 1 . 1 6 6 TYR HE2 H 1 6.718 0.004 . 1 . . 733 . . 6 TYR HE2 . 52403 1 45 . 1 . 1 6 6 TYR N N 15 120.430 . . 1 . . 1848 . . 6 TYR N . 52403 1 46 . 1 . 1 7 7 ARG H H 1 7.925 0.004 . 1 . . 470 . . 7 ARG H . 52403 1 47 . 1 . 1 7 7 ARG HA H 1 4.148 0.004 . 1 . . 471 . . 7 ARG HA . 52403 1 48 . 1 . 1 7 7 ARG HB2 H 1 1.680 0.008 . 2 . . 472 . . 7 ARG HB2 . 52403 1 49 . 1 . 1 7 7 ARG HB3 H 1 1.602 0.013 . 2 . . 473 . . 7 ARG HB3 . 52403 1 50 . 1 . 1 7 7 ARG HG2 H 1 1.467 0.011 . 1 . . 468 . . 7 ARG HG2 . 52403 1 51 . 1 . 1 7 7 ARG HD2 H 1 3.074 0.007 . 1 . . 467 . . 7 ARG HD2 . 52403 1 52 . 1 . 1 7 7 ARG HE H 1 7.065 0.003 . 1 . . 469 . . 7 ARG HE . 52403 1 53 . 1 . 1 7 7 ARG N N 15 123.280 . . 1 . . 720 . . 7 ARG N . 52403 1 54 . 1 . 1 8 8 ALA H H 1 8.167 0.006 . 1 . . 435 . . 8 ALA H . 52403 1 55 . 1 . 1 8 8 ALA HA H 1 4.236 0.008 . 1 . . 438 . . 8 ALA HA . 52403 1 56 . 1 . 1 8 8 ALA HB1 H 1 1.320 0.01 . 1 . . 437 . . 8 ALA HB1 . 52403 1 57 . 1 . 1 8 8 ALA HB2 H 1 1.320 0.01 . 1 . . 437 . . 8 ALA HB2 . 52403 1 58 . 1 . 1 8 8 ALA HB3 H 1 1.320 0.01 . 1 . . 437 . . 8 ALA HB3 . 52403 1 59 . 1 . 1 8 8 ALA N N 15 125.591 . . 1 . . 436 . . 8 ALA N . 52403 1 60 . 1 . 1 9 9 THR H H 1 8.017 0.003 . 1 . . 711 . . 9 THR H . 52403 1 61 . 1 . 1 9 9 THR HA H 1 4.243 0.012 . 1 . . 713 . . 9 THR HA . 52403 1 62 . 1 . 1 9 9 THR HB H 1 4.136 0.015 . 1 . . 712 . . 9 THR HB . 52403 1 63 . 1 . 1 9 9 THR HG21 H 1 1.119 0.008 . 1 . . 443 . . 9 THR HG21 . 52403 1 64 . 1 . 1 9 9 THR HG22 H 1 1.119 0.008 . 1 . . 443 . . 9 THR HG22 . 52403 1 65 . 1 . 1 9 9 THR HG23 H 1 1.119 0.008 . 1 . . 443 . . 9 THR HG23 . 52403 1 66 . 1 . 1 9 9 THR N N 15 112.761 . . 1 . . 718 . . 9 THR N . 52403 1 67 . 1 . 1 10 10 GLY H H 1 8.249 0.004 . 1 . . 708 . . 10 GLY H . 52403 1 68 . 1 . 1 10 10 GLY HA2 H 1 3.862 0.005 . 1 . . 709 . . 10 GLY HA2 . 52403 1 69 . 1 . 1 10 10 GLY N N 15 110.909 . . 1 . . 710 . . 10 GLY N . 52403 1 70 . 1 . 1 11 11 ILE H H 1 7.920 0.004 . 1 . . 454 . . 11 ILE H . 52403 1 71 . 1 . 1 11 11 ILE HA H 1 4.068 0.006 . 1 . . 456 . . 11 ILE HA . 52403 1 72 . 1 . 1 11 11 ILE HB H 1 1.713 0.01 . 1 . . 457 . . 11 ILE HB . 52403 1 73 . 1 . 1 11 11 ILE HG12 H 1 1.341 0.009 . 1 . . 458 . . 11 ILE HG12 . 52403 1 74 . 1 . 1 11 11 ILE HG21 H 1 1.052 0.011 . 1 . . 459 . . 11 ILE HG21 . 52403 1 75 . 1 . 1 11 11 ILE HG22 H 1 1.052 0.011 . 1 . . 459 . . 11 ILE HG22 . 52403 1 76 . 1 . 1 11 11 ILE HG23 H 1 1.052 0.011 . 1 . . 459 . . 11 ILE HG23 . 52403 1 77 . 1 . 1 11 11 ILE HD11 H 1 0.748 0.012 . 1 . . 455 . . 11 ILE HD11 . 52403 1 78 . 1 . 1 11 11 ILE HD12 H 1 0.748 0.012 . 1 . . 455 . . 11 ILE HD12 . 52403 1 79 . 1 . 1 11 11 ILE HD13 H 1 0.748 0.012 . 1 . . 455 . . 11 ILE HD13 . 52403 1 80 . 1 . 1 11 11 ILE N N 15 120.595 . . 1 . . 1847 . . 11 ILE N . 52403 1 81 . 1 . 1 12 12 VAL H H 1 8.208 0.004 . 1 . . 429 . . 12 VAL H . 52403 1 82 . 1 . 1 12 12 VAL HA H 1 4.316 0.012 . 1 . . 431 . . 12 VAL HA . 52403 1 83 . 1 . 1 12 12 VAL HB H 1 1.958 0.005 . 1 . . 433 . . 12 VAL HB . 52403 1 84 . 1 . 1 12 12 VAL HG11 H 1 0.839 0.008 . 2 . . 432 . . 12 VAL HG11 . 52403 1 85 . 1 . 1 12 12 VAL HG12 H 1 0.839 0.008 . 2 . . 432 . . 12 VAL HG12 . 52403 1 86 . 1 . 1 12 12 VAL HG13 H 1 0.839 0.008 . 2 . . 432 . . 12 VAL HG13 . 52403 1 87 . 1 . 1 12 12 VAL HG21 H 1 0.865 0.003 . 2 . . 434 . . 12 VAL HG21 . 52403 1 88 . 1 . 1 12 12 VAL HG22 H 1 0.865 0.003 . 2 . . 434 . . 12 VAL HG22 . 52403 1 89 . 1 . 1 12 12 VAL HG23 H 1 0.865 0.003 . 2 . . 434 . . 12 VAL HG23 . 52403 1 90 . 1 . 1 12 12 VAL N N 15 127.248 . . 1 . . 430 . . 12 VAL N . 52403 1 91 . 1 . 1 13 13 PRO HA H 1 4.284 0.005 . 1 . . 460 . . 13 PRO HA . 52403 1 92 . 1 . 1 13 13 PRO HB2 H 1 2.178 0.004 . 2 . . 461 . . 13 PRO HB2 . 52403 1 93 . 1 . 1 13 13 PRO HB3 H 1 1.934 0.009 . 2 . . 466 . . 13 PRO HB3 . 52403 1 94 . 1 . 1 13 13 PRO HG2 H 1 1.848 0.01 . 2 . . 464 . . 13 PRO HG2 . 52403 1 95 . 1 . 1 13 13 PRO HG3 H 1 1.792 0.011 . 2 . . 465 . . 13 PRO HG3 . 52403 1 96 . 1 . 1 13 13 PRO HD2 H 1 3.585 0.004 . 2 . . 462 . . 13 PRO HD2 . 52403 1 97 . 1 . 1 13 13 PRO HD3 H 1 3.793 0.005 . 2 . . 463 . . 13 PRO HD3 . 52403 1 98 . 1 . 1 14 14 LYS H H 1 8.238 0.005 . 1 . . 414 . . 14 LYS H . 52403 1 99 . 1 . 1 14 14 LYS HA H 1 4.162 0.006 . 1 . . 417 . . 14 LYS HA . 52403 1 100 . 1 . 1 14 14 LYS HB2 H 1 1.704 0.014 . 1 . . 420 . . 14 LYS HB2 . 52403 1 101 . 1 . 1 14 14 LYS HG2 H 1 1.379 0.009 . 1 . . 416 . . 14 LYS HG2 . 52403 1 102 . 1 . 1 14 14 LYS HD2 H 1 1.592 0.009 . 1 . . 419 . . 14 LYS HD2 . 52403 1 103 . 1 . 1 14 14 LYS HE2 H 1 2.903 0.004 . 1 . . 418 . . 14 LYS HE2 . 52403 1 104 . 1 . 1 14 14 LYS HZ1 H 1 7.432 0.001 . 1 . . 1880 . . 14 LYS HZ1 . 52403 1 105 . 1 . 1 14 14 LYS HZ2 H 1 7.432 0.001 . 1 . . 1880 . . 14 LYS HZ2 . 52403 1 106 . 1 . 1 14 14 LYS HZ3 H 1 7.432 0.001 . 1 . . 1880 . . 14 LYS HZ3 . 52403 1 107 . 1 . 1 14 14 LYS N N 15 121.858 . . 1 . . 415 . . 14 LYS N . 52403 1 108 . 1 . 1 15 15 ALA H H 1 8.303 0.008 . 1 . . 405 . . 15 ALA H . 52403 1 109 . 1 . 1 15 15 ALA HA H 1 4.278 0.009 . 1 . . 481 . . 15 ALA HA . 52403 1 110 . 1 . 1 15 15 ALA HB1 H 1 1.308 0.008 . 1 . . 482 . . 15 ALA HB1 . 52403 1 111 . 1 . 1 15 15 ALA HB2 H 1 1.308 0.008 . 1 . . 482 . . 15 ALA HB2 . 52403 1 112 . 1 . 1 15 15 ALA HB3 H 1 1.308 0.008 . 1 . . 482 . . 15 ALA HB3 . 52403 1 113 . 1 . 1 15 15 ALA N N 15 125.862 . . 1 . . 406 . . 15 ALA N . 52403 1 114 . 1 . 1 16 16 THR H H 1 8.117 0.005 . 1 . . 445 . . 16 THR H . 52403 1 115 . 1 . 1 16 16 THR HA H 1 4.269 0.013 . 1 . . 444 . . 16 THR HA . 52403 1 116 . 1 . 1 16 16 THR HB H 1 4.154 0.002 . 1 . . 447 . . 16 THR HB . 52403 1 117 . 1 . 1 16 16 THR HG21 H 1 1.116 0.007 . 1 . . 448 . . 16 THR HG21 . 52403 1 118 . 1 . 1 16 16 THR HG22 H 1 1.116 0.007 . 1 . . 448 . . 16 THR HG22 . 52403 1 119 . 1 . 1 16 16 THR HG23 H 1 1.116 0.007 . 1 . . 448 . . 16 THR HG23 . 52403 1 120 . 1 . 1 16 16 THR N N 15 113.316 . . 1 . . 446 . . 16 THR N . 52403 1 121 . 1 . 1 17 17 CYS H H 1 8.260 0.004 . 1 . . 421 . . 17 CYS H . 52403 1 122 . 1 . 1 17 17 CYS HA H 1 4.458 0.006 . 1 . . 423 . . 17 CYS HA . 52403 1 123 . 1 . 1 17 17 CYS HB2 H 1 2.870 0.004 . 1 . . 424 . . 17 CYS HB2 . 52403 1 124 . 1 . 1 17 17 CYS N N 15 121.068 . . 1 . . 422 . . 17 CYS N . 52403 1 125 . 1 . 1 18 18 GLY H H 1 8.388 0.005 . 1 . . 411 . . 18 GLY H . 52403 1 126 . 1 . 1 18 18 GLY HA2 H 1 3.856 0.006 . 1 . . 413 . . 18 GLY HA2 . 52403 1 127 . 1 . 1 18 18 GLY N N 15 111.232 . . 1 . . 412 . . 18 GLY N . 52403 1 128 . 1 . 1 19 19 CYS H H 1 7.971 0.009 . 1 . . 450 . . 19 CYS H . 52403 1 129 . 1 . 1 19 19 CYS HA H 1 4.378 0.01 . 1 . . 453 . . 19 CYS HA . 52403 1 130 . 1 . 1 19 19 CYS HB2 H 1 2.744 0.011 . 2 . . 452 . . 19 CYS HB2 . 52403 1 131 . 1 . 1 19 19 CYS HB3 H 1 2.704 0.01 . 2 . . 492 . . 19 CYS HB3 . 52403 1 132 . 1 . 1 19 19 CYS N N 15 118.647 . . 1 . . 451 . . 19 CYS N . 52403 1 133 . 1 . 1 20 20 PHE H H 1 8.023 0.01 . 1 . . 484 . . 20 PHE H . 52403 1 134 . 1 . 1 20 20 PHE HA H 1 4.492 0.009 . 1 . . 489 . . 20 PHE HA . 52403 1 135 . 1 . 1 20 20 PHE HB2 H 1 3.130 0.008 . 2 . . 485 . . 20 PHE HB2 . 52403 1 136 . 1 . 1 20 20 PHE HB3 H 1 2.907 0.01 . 2 . . 487 . . 20 PHE HB3 . 52403 1 137 . 1 . 1 20 20 PHE HD1 H 1 7.162 0.012 . 1 . . 486 . . 20 PHE HD1 . 52403 1 138 . 1 . 1 20 20 PHE HD2 H 1 7.162 0.012 . 1 . . 486 . . 20 PHE HD2 . 52403 1 139 . 1 . 1 20 20 PHE HE1 H 1 7.250 0.008 . 1 . . 490 . . 20 PHE HE1 . 52403 1 140 . 1 . 1 20 20 PHE HE2 H 1 7.250 0.008 . 1 . . 490 . . 20 PHE HE2 . 52403 1 141 . 1 . 1 20 20 PHE HZ H 1 7.191 0.008 . 1 . . 491 . . 20 PHE HZ . 52403 1 142 . 1 . 1 20 20 PHE N N 15 124.813 . . 1 . . 714 . . 20 PHE N . 52403 1 stop_ save_