################################### # 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 30886 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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' . . . 30886 1 2 '2D 1H-1H NOESY' . . . 30886 1 3 '2D 1H-13C HSQC' . . . 30886 1 4 '2D 1H-15N HSQC' . . . 30886 1 5 '2D 1H-1H TOCSY' . . . 30886 1 6 '2D 1H-1H TOCSY' . . . 30886 1 7 '2D 1H-1H TOCSY' . . . 30886 1 8 '2D 1H-1H TOCSY' . . . 30886 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 THR H H 1 7.368 0.000 . . . . . A A 1 THR H1 . 30886 1 2 . 1 . 1 1 1 THR HA H 1 4.750 0.002 . . . . . A A 1 THR HA . 30886 1 3 . 1 . 1 1 1 THR HB H 1 4.175 0.000 . . . . . A A 1 THR HB . 30886 1 4 . 1 . 1 1 1 THR HG21 H 1 1.028 0.000 . . . . . A A 1 THR HG21 . 30886 1 5 . 1 . 1 1 1 THR HG22 H 1 1.028 0.000 . . . . . A A 1 THR HG22 . 30886 1 6 . 1 . 1 1 1 THR HG23 H 1 1.028 0.000 . . . . . A A 1 THR HG23 . 30886 1 7 . 1 . 1 1 1 THR CA C 13 58.935 0.000 . . . . . A A 1 THR CA . 30886 1 8 . 1 . 1 1 1 THR CB C 13 72.677 0.000 . . . . . A A 1 THR CB . 30886 1 9 . 1 . 1 1 1 THR CG2 C 13 21.132 0.000 . . . . . A A 1 THR CG2 . 30886 1 10 . 1 . 1 1 1 THR N N 15 105.567 0.000 . . . . . A A 1 THR N . 30886 1 11 . 1 . 1 2 2 PHE H H 1 8.292 0.000 . . . . . A A 2 PHE H . 30886 1 12 . 1 . 1 2 2 PHE HA H 1 4.112 0.000 . . . . . A A 2 PHE HA . 30886 1 13 . 1 . 1 2 2 PHE HB2 H 1 3.028 0.000 . . . . . A A 2 PHE HB2 . 30886 1 14 . 1 . 1 2 2 PHE HB3 H 1 2.791 0.002 . . . . . A A 2 PHE HB3 . 30886 1 15 . 1 . 1 2 2 PHE CA C 13 60.198 0.000 . . . . . A A 2 PHE CA . 30886 1 16 . 1 . 1 2 2 PHE CB C 13 38.679 0.000 . . . . . A A 2 PHE CB . 30886 1 17 . 1 . 1 2 2 PHE N N 15 118.355 0.000 . . . . . A A 2 PHE N . 30886 1 18 . 1 . 1 3 3 PHE H H 1 6.952 0.000 . . . . . A A 3 PHE H . 30886 1 19 . 1 . 1 3 3 PHE HA H 1 4.472 0.000 . . . . . A A 3 PHE HA . 30886 1 20 . 1 . 1 3 3 PHE HB2 H 1 3.001 0.000 . . . . . A A 3 PHE HB2 . 30886 1 21 . 1 . 1 3 3 PHE HB3 H 1 2.951 0.000 . . . . . A A 3 PHE HB3 . 30886 1 22 . 1 . 1 3 3 PHE CB C 13 39.166 0.000 . . . . . A A 3 PHE CB . 30886 1 23 . 1 . 1 3 3 PHE N N 15 109.340 0.000 . . . . . A A 3 PHE N . 30886 1 24 . 1 . 1 4 4 ASN H H 1 7.093 0.000 . . . . . A A 4 ASN H . 30886 1 25 . 1 . 1 4 4 ASN HA H 1 4.899 0.006 . . . . . A A 4 ASN HA . 30886 1 26 . 1 . 1 4 4 ASN HB2 H 1 2.680 0.000 . . . . . A A 4 ASN HB2 . 30886 1 27 . 1 . 1 4 4 ASN HB3 H 1 2.610 0.000 . . . . . A A 4 ASN HB3 . 30886 1 28 . 1 . 1 4 4 ASN CA C 13 50.247 0.000 . . . . . A A 4 ASN CA . 30886 1 29 . 1 . 1 4 4 ASN CB C 13 38.471 0.000 . . . . . A A 4 ASN CB . 30886 1 30 . 1 . 1 4 4 ASN N N 15 114.917 0.000 . . . . . A A 4 ASN N . 30886 1 31 . 1 . 1 5 5 PRO HA H 1 4.403 0.002 . . . . . A A 5 PRO HA . 30886 1 32 . 1 . 1 5 5 PRO HB2 H 1 2.413 0.000 . . . . . A A 5 PRO HB2 . 30886 1 33 . 1 . 1 5 5 PRO HB3 H 1 1.949 0.004 . . . . . A A 5 PRO HB3 . 30886 1 34 . 1 . 1 5 5 PRO HG2 H 1 2.035 0.000 . . . . . A A 5 PRO HG2 . 30886 1 35 . 1 . 1 5 5 PRO HG3 H 1 2.004 0.000 . . . . . A A 5 PRO HG3 . 30886 1 36 . 1 . 1 5 5 PRO HD2 H 1 3.833 0.001 . . . . . A A 5 PRO HD2 . 30886 1 37 . 1 . 1 5 5 PRO HD3 H 1 3.502 0.003 . . . . . A A 5 PRO HD3 . 30886 1 38 . 1 . 1 5 5 PRO CA C 13 64.674 0.000 . . . . . A A 5 PRO CA . 30886 1 39 . 1 . 1 5 5 PRO CB C 13 32.294 0.000 . . . . . A A 5 PRO CB . 30886 1 40 . 1 . 1 5 5 PRO CG C 13 27.064 0.000 . . . . . A A 5 PRO CG . 30886 1 41 . 1 . 1 5 5 PRO CD C 13 50.563 0.000 . . . . . A A 5 PRO CD . 30886 1 42 . 1 . 1 6 6 VAL H H 1 7.557 0.000 . . . . . A A 6 VAL H . 30886 1 43 . 1 . 1 6 6 VAL HA H 1 3.756 0.000 . . . . . A A 6 VAL HA . 30886 1 44 . 1 . 1 6 6 VAL HB H 1 2.130 0.000 . . . . . A A 6 VAL HB . 30886 1 45 . 1 . 1 6 6 VAL HG11 H 1 1.054 0.000 . . . . . A A 6 VAL HG11 . 30886 1 46 . 1 . 1 6 6 VAL HG12 H 1 1.054 0.000 . . . . . A A 6 VAL HG12 . 30886 1 47 . 1 . 1 6 6 VAL HG13 H 1 1.054 0.000 . . . . . A A 6 VAL HG13 . 30886 1 48 . 1 . 1 6 6 VAL HG21 H 1 0.965 0.000 . . . . . A A 6 VAL HG21 . 30886 1 49 . 1 . 1 6 6 VAL HG22 H 1 0.965 0.000 . . . . . A A 6 VAL HG22 . 30886 1 50 . 1 . 1 6 6 VAL HG23 H 1 0.965 0.000 . . . . . A A 6 VAL HG23 . 30886 1 51 . 1 . 1 6 6 VAL CA C 13 65.358 0.000 . . . . . A A 6 VAL CA . 30886 1 52 . 1 . 1 6 6 VAL CB C 13 31.469 0.000 . . . . . A A 6 VAL CB . 30886 1 53 . 1 . 1 6 6 VAL CG1 C 13 22.395 0.000 . . . . . A A 6 VAL CG1 . 30886 1 54 . 1 . 1 6 6 VAL CG2 C 13 21.290 0.000 . . . . . A A 6 VAL CG2 . 30886 1 55 . 1 . 1 6 6 VAL N N 15 116.992 0.000 . . . . . A A 6 VAL N . 30886 1 56 . 1 . 1 7 7 ILE H H 1 6.986 0.000 . . . . . A A 7 ILE H . 30886 1 57 . 1 . 1 7 7 ILE HA H 1 4.557 0.000 . . . . . A A 7 ILE HA . 30886 1 58 . 1 . 1 7 7 ILE HB H 1 2.195 0.000 . . . . . A A 7 ILE HB . 30886 1 59 . 1 . 1 7 7 ILE HD11 H 1 0.813 0.000 . . . . . A A 7 ILE HD11 . 30886 1 60 . 1 . 1 7 7 ILE HD12 H 1 0.813 0.000 . . . . . A A 7 ILE HD12 . 30886 1 61 . 1 . 1 7 7 ILE HD13 H 1 0.813 0.000 . . . . . A A 7 ILE HD13 . 30886 1 62 . 1 . 1 7 7 ILE CB C 13 36.869 0.000 . . . . . A A 7 ILE CB . 30886 1 63 . 1 . 1 7 7 ILE CD1 C 13 17.551 0.000 . . . . . A A 7 ILE CD1 . 30886 1 64 . 1 . 1 7 7 ILE N N 15 109.026 0.000 . . . . . A A 7 ILE N . 30886 1 65 . 1 . 1 8 8 ASP H H 1 7.751 0.000 . . . . . A A 8 ASP H . 30886 1 66 . 1 . 1 8 8 ASP HA H 1 4.235 0.000 . . . . . A A 8 ASP HA . 30886 1 67 . 1 . 1 8 8 ASP HB2 H 1 3.198 0.000 . . . . . A A 8 ASP HB2 . 30886 1 68 . 1 . 1 8 8 ASP HB3 H 1 2.770 0.000 . . . . . A A 8 ASP HB3 . 30886 1 69 . 1 . 1 8 8 ASP CA C 13 54.144 0.000 . . . . . A A 8 ASP CA . 30886 1 70 . 1 . 1 8 8 ASP CB C 13 36.265 0.000 . . . . . A A 8 ASP CB . 30886 1 stop_ save_