################################### # 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 30792 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 30792 1 2 '2D NOESY' . . . 30792 1 3 '2D COSY' . . . 30792 1 4 '2D 1H-15N HSQC' . . . 30792 1 5 '2D 1H-13C HSQC' . . . 30792 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 GLY HA2 H 1 3.844301034 0 . 1 . . . . A 1 GLY HA2 . 30792 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.89891087 0 . 1 . . . . A 1 GLY HA3 . 30792 1 3 . 1 . 1 2 2 CYS H H 1 8.885264312 0.0005437817951 . 1 . . . . A 2 CYS H . 30792 1 4 . 1 . 1 2 2 CYS HA H 1 5.512127531 0.001294304037 . 1 . . . . A 2 CYS HA . 30792 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.004288172 0 . 1 . . . . A 2 CYS HB2 . 30792 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.564235145 0 . 1 . . . . A 2 CYS HB3 . 30792 1 7 . 1 . 1 2 2 CYS CA C 13 56.05038041 0 . 1 . . . . A 2 CYS CA . 30792 1 8 . 1 . 1 3 3 HIS H H 1 9.062872565 0.0005584084169 . 1 . . . . A 3 HIS H . 30792 1 9 . 1 . 1 3 3 HIS HA H 1 4.893141559 0.007118433765 . 1 . . . . A 3 HIS HA . 30792 1 10 . 1 . 1 3 3 HIS HB2 H 1 3.28510702 0.0004082980142 . 1 . . . . A 3 HIS HB2 . 30792 1 11 . 1 . 1 3 3 HIS HB3 H 1 3.206459219 0.0002740098096 . 1 . . . . A 3 HIS HB3 . 30792 1 12 . 1 . 1 3 3 HIS HD2 H 1 7.157327628 0 . 1 . . . . A 3 HIS HD2 . 30792 1 13 . 1 . 1 3 3 HIS HE1 H 1 8.545707403 0 . 1 . . . . A 3 HIS HE1 . 30792 1 14 . 1 . 1 3 3 HIS CA C 13 54.46509284 0 . 1 . . . . A 3 HIS CA . 30792 1 15 . 1 . 1 3 3 HIS CB C 13 31.0613568 0.02479065883 . 1 . . . . A 3 HIS CB . 30792 1 16 . 1 . 1 4 4 TYR H H 1 9.128593919 0.0004118927991 . 1 . . . . A 4 TYR H . 30792 1 17 . 1 . 1 4 4 TYR HA H 1 4.438279469 0 . 1 . . . . A 4 TYR HA . 30792 1 18 . 1 . 1 4 4 TYR HB2 H 1 2.946228543 0.001080291178 . 1 . . . . A 4 TYR HB2 . 30792 1 19 . 1 . 1 4 4 TYR HB3 H 1 2.946228543 0.001080291178 . 1 . . . . A 4 TYR HB3 . 30792 1 20 . 1 . 1 4 4 TYR HD1 H 1 7.08879468 0 . 1 . . . . A 4 TYR HD1 . 30792 1 21 . 1 . 1 4 4 TYR HD2 H 1 7.08879468 0 . 1 . . . . A 4 TYR HD2 . 30792 1 22 . 1 . 1 4 4 TYR HE1 H 1 6.784023504 0 . 1 . . . . A 4 TYR HE1 . 30792 1 23 . 1 . 1 4 4 TYR HE2 H 1 6.784023504 0 . 1 . . . . A 4 TYR HE2 . 30792 1 24 . 1 . 1 4 4 TYR CB C 13 38.91385961 0 . 1 . . . . A 4 TYR CB . 30792 1 25 . 1 . 1 5 5 THR H H 1 7.6318626 0.0006806357294 . 1 . . . . A 5 THR H . 30792 1 26 . 1 . 1 5 5 THR HA H 1 4.977661289 1.581815639e-05 . 1 . . . . A 5 THR HA . 30792 1 27 . 1 . 1 5 5 THR HB H 1 4.599460636 0.001907735163 . 1 . . . . A 5 THR HB . 30792 1 28 . 1 . 1 5 5 THR HG21 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG21 . 30792 1 29 . 1 . 1 5 5 THR HG22 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG22 . 30792 1 30 . 1 . 1 5 5 THR HG23 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG23 . 30792 1 31 . 1 . 1 5 5 THR CA C 13 59.92798033 0 . 1 . . . . A 5 THR CA . 30792 1 32 . 1 . 1 5 5 THR CB C 13 70.85087728 0 . 1 . . . . A 5 THR CB . 30792 1 33 . 1 . 1 5 5 THR CG2 C 13 21.71018812 0 . 1 . . . . A 5 THR CG2 . 30792 1 34 . 1 . 1 6 6 PRO HA H 1 4.286175247 0.003089647044 . 1 . . . . A 6 PRO HA . 30792 1 35 . 1 . 1 6 6 PRO HB2 H 1 2.216963475 0.0004798893095 . 1 . . . . A 6 PRO HB2 . 30792 1 36 . 1 . 1 6 6 PRO HB3 H 1 1.115865333 0.001804087462 . 1 . . . . A 6 PRO HB3 . 30792 1 37 . 1 . 1 6 6 PRO HG2 H 1 1.894186427 0.0193077575 . 1 . . . . A 6 PRO HG2 . 30792 1 38 . 1 . 1 6 6 PRO HG3 H 1 1.917625127 0 . 1 . . . . A 6 PRO HG3 . 30792 1 39 . 1 . 1 6 6 PRO HD2 H 1 3.631325332 0.002371673351 . 1 . . . . A 6 PRO HD2 . 30792 1 40 . 1 . 1 6 6 PRO HD3 H 1 3.892776776 0.0009818901637 . 1 . . . . A 6 PRO HD3 . 30792 1 41 . 1 . 1 6 6 PRO CA C 13 64.58585551 0 . 1 . . . . A 6 PRO CA . 30792 1 42 . 1 . 1 6 6 PRO CB C 13 31.84726524 0 . 1 . . . . A 6 PRO CB . 30792 1 43 . 1 . 1 7 7 PHE H H 1 7.604227228 0.0005714824212 . 1 . . . . A 7 PHE H . 30792 1 44 . 1 . 1 7 7 PHE HA H 1 4.692508588 0.001626362822 . 1 . . . . A 7 PHE HA . 30792 1 45 . 1 . 1 7 7 PHE HB2 H 1 3.387743398 0.001328960259 . 1 . . . . A 7 PHE HB2 . 30792 1 46 . 1 . 1 7 7 PHE HB3 H 1 2.667514718 0.002282087993 . 1 . . . . A 7 PHE HB3 . 30792 1 47 . 1 . 1 7 7 PHE HD1 H 1 7.22212235 0.001268280649 . 1 . . . . A 7 PHE HD1 . 30792 1 48 . 1 . 1 7 7 PHE HD2 H 1 7.22212235 0.001268280649 . 1 . . . . A 7 PHE HD2 . 30792 1 49 . 1 . 1 7 7 PHE CA C 13 56.51017945 0 . 1 . . . . A 7 PHE CA . 30792 1 50 . 1 . 1 7 7 PHE CB C 13 38.98852204 0.0395834412 . 1 . . . . A 7 PHE CB . 30792 1 51 . 1 . 1 8 8 GLY H H 1 7.590651582 1.809862429e-06 . 1 . . . . A 8 GLY H . 30792 1 52 . 1 . 1 8 8 GLY HA2 H 1 3.803653569 0 . 1 . . . . A 8 GLY HA2 . 30792 1 53 . 1 . 1 8 8 GLY HA3 H 1 4.523674145 0.0003222421528 . 1 . . . . A 8 GLY HA3 . 30792 1 54 . 1 . 1 8 8 GLY CA C 13 43.78136933 0 . 1 . . . . A 8 GLY CA . 30792 1 55 . 1 . 1 9 9 LEU H H 1 8.668117104 0.0008258612837 . 1 . . . . A 9 LEU H . 30792 1 56 . 1 . 1 9 9 LEU HA H 1 4.312311887 0.0006621347407 . 1 . . . . A 9 LEU HA . 30792 1 57 . 1 . 1 9 9 LEU HB2 H 1 1.633526109 0 . 1 . . . . A 9 LEU HB2 . 30792 1 58 . 1 . 1 9 9 LEU HB3 H 1 1.631484256 0.002041852479 . 1 . . . . A 9 LEU HB3 . 30792 1 59 . 1 . 1 9 9 LEU HG H 1 1.318156954 0.00327874419 . 1 . . . . A 9 LEU HG . 30792 1 60 . 1 . 1 9 9 LEU HD11 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD11 . 30792 1 61 . 1 . 1 9 9 LEU HD12 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD12 . 30792 1 62 . 1 . 1 9 9 LEU HD13 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD13 . 30792 1 63 . 1 . 1 9 9 LEU HD21 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD21 . 30792 1 64 . 1 . 1 9 9 LEU HD22 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD22 . 30792 1 65 . 1 . 1 9 9 LEU HD23 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD23 . 30792 1 66 . 1 . 1 9 9 LEU CA C 13 55.26826631 0 . 1 . . . . A 9 LEU CA . 30792 1 67 . 1 . 1 9 9 LEU CB C 13 42.73682042 0 . 1 . . . . A 9 LEU CB . 30792 1 68 . 1 . 1 9 9 LEU CG C 13 26.51414659 0 . 1 . . . . A 9 LEU CG . 30792 1 69 . 1 . 1 9 9 LEU CD1 C 13 24.95208013 0 . 1 . . . . A 9 LEU CD1 . 30792 1 70 . 1 . 1 9 9 LEU CD2 C 13 24.95208013 0 . 1 . . . . A 9 LEU CD2 . 30792 1 71 . 1 . 1 10 10 ILE H H 1 8.619238296 0.0008385319294 . 1 . . . . A 10 ILE H . 30792 1 72 . 1 . 1 10 10 ILE HA H 1 4.441321654 3.649897614e-05 . 1 . . . . A 10 ILE HA . 30792 1 73 . 1 . 1 10 10 ILE HB H 1 1.625547889 0.0009460283269 . 1 . . . . A 10 ILE HB . 30792 1 74 . 1 . 1 10 10 ILE HG12 H 1 1.398072166 0.004076485457 . 1 . . . . A 10 ILE HG12 . 30792 1 75 . 1 . 1 10 10 ILE HG13 H 1 1.223651647 0.002904513262 . 1 . . . . A 10 ILE HG13 . 30792 1 76 . 1 . 1 10 10 ILE HG21 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG21 . 30792 1 77 . 1 . 1 10 10 ILE HG22 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG22 . 30792 1 78 . 1 . 1 10 10 ILE HG23 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG23 . 30792 1 79 . 1 . 1 10 10 ILE HD11 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD11 . 30792 1 80 . 1 . 1 10 10 ILE HD12 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD12 . 30792 1 81 . 1 . 1 10 10 ILE HD13 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD13 . 30792 1 82 . 1 . 1 10 10 ILE CA C 13 59.96588554 0 . 1 . . . . A 10 ILE CA . 30792 1 83 . 1 . 1 10 10 ILE CB C 13 39.66381167 0 . 1 . . . . A 10 ILE CB . 30792 1 84 . 1 . 1 10 10 ILE CG1 C 13 27.1691076 0.003195750948 . 1 . . . . A 10 ILE CG1 . 30792 1 85 . 1 . 1 10 10 ILE CG2 C 13 17.42905916 0 . 1 . . . . A 10 ILE CG2 . 30792 1 86 . 1 . 1 11 11 CYS H H 1 8.811639005 3.971995569e-05 . 1 . . . . A 11 CYS H . 30792 1 87 . 1 . 1 11 11 CYS HA H 1 5.217386402 0.0006903692202 . 1 . . . . A 11 CYS HA . 30792 1 88 . 1 . 1 11 11 CYS HB2 H 1 2.930827733 0.001530212664 . 1 . . . . A 11 CYS HB2 . 30792 1 89 . 1 . 1 11 11 CYS HB3 H 1 2.929297521 0 . 1 . . . . A 11 CYS HB3 . 30792 1 90 . 1 . 1 11 11 CYS CA C 13 55.27157583 0 . 1 . . . . A 11 CYS CA . 30792 1 91 . 1 . 1 11 11 CYS CB C 13 46.65354355 0 . 1 . . . . A 11 CYS CB . 30792 1 92 . 1 . 1 12 12 PHE H H 1 8.061565027 0.0007001973138 . 1 . . . . A 12 PHE H . 30792 1 93 . 1 . 1 12 12 PHE HA H 1 4.628647179 0.0009184025772 . 1 . . . . A 12 PHE HA . 30792 1 94 . 1 . 1 12 12 PHE HB2 H 1 3.195439641 0.002081109267 . 1 . . . . A 12 PHE HB2 . 30792 1 95 . 1 . 1 12 12 PHE HB3 H 1 3.098308881 0.003468487898 . 1 . . . . A 12 PHE HB3 . 30792 1 96 . 1 . 1 12 12 PHE CA C 13 58.32509972 0 . 1 . . . . A 12 PHE CA . 30792 1 97 . 1 . 1 12 12 PHE CB C 13 40.38150865 0.009407508258 . 1 . . . . A 12 PHE CB . 30792 1 stop_ save_