################################### # 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 34391 _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 1H-1H TOCSY' . . . 34391 1 2 '2D 1H-1H NOESY' . . . 34391 1 3 '2D 1H-13C HSQC' . . . 34391 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 . . 34391 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.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 2 2 GLU H H 1 8.317 0.020 . 1 . . . . A 2 GLU H . 34391 1 2 . 1 1 2 2 GLU HA H 1 4.257 0.020 . 1 . . . . A 2 GLU HA . 34391 1 3 . 1 1 2 2 GLU CA C 13 53.709 0.3 . 1 . . . . A 2 GLU CA . 34391 1 4 . 1 1 2 2 GLU CB C 13 27.611 0.3 . 1 . . . . A 2 GLU CB . 34391 1 5 . 1 1 2 2 GLU CG C 13 33.475 0.3 . 1 . . . . A 2 GLU CG . 34391 1 6 . 1 1 2 2 GLU HB2 H 1 1.987 0.020 . 2 . . . . A 2 GLU 2HB . 34391 1 7 . 1 1 2 2 GLU HB3 H 1 1.884 0.020 . 2 . . . . A 2 GLU 3HB . 34391 1 8 . 1 1 2 2 GLU HG2 H 1 2.236 0.020 . 1 . . . . A 2 GLU 2HG . 34391 1 9 . 1 1 2 2 GLU HG3 H 1 2.236 0.020 . 1 . . . . A 2 GLU 3HG . 34391 1 10 . 1 1 3 3 VAL H H 1 8.258 0.020 . 1 . . . . A 3 VAL H . 34391 1 11 . 1 1 3 3 VAL HA H 1 4.106 0.020 . 1 . . . . A 3 VAL HA . 34391 1 12 . 1 1 3 3 VAL HB H 1 2.036 0.020 . 1 . . . . A 3 VAL HB . 34391 1 13 . 1 1 3 3 VAL CA C 13 59.491 0.3 . 1 . . . . A 3 VAL CA . 34391 1 14 . 1 1 3 3 VAL CB C 13 30.063 0.3 . 1 . . . . A 3 VAL CB . 34391 1 15 . 1 1 3 3 VAL CG1 C 13 17.438 0.3 . 1 . . . . A 3 VAL CG1 . 34391 1 16 . 1 1 3 3 VAL HG11 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG11 . 34391 1 17 . 1 1 3 3 VAL HG12 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG12 . 34391 1 18 . 1 1 3 3 VAL HG13 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG13 . 34391 1 19 . 1 1 3 3 VAL HG21 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG21 . 34391 1 20 . 1 1 3 3 VAL HG22 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG22 . 34391 1 21 . 1 1 3 3 VAL HG23 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG23 . 34391 1 22 . 1 1 4 4 ASN H H 1 8.585 0.020 . 1 . . . . A 4 ASN H . 34391 1 23 . 1 1 4 4 ASN HA H 1 5.005 0.020 . 1 . . . . A 4 ASN HA . 34391 1 24 . 1 1 4 4 ASN CA C 13 48.572 0.3 . 1 . . . . A 4 ASN CA . 34391 1 25 . 1 1 4 4 ASN CB C 13 36.034 0.3 . 1 . . . . A 4 ASN CB . 34391 1 26 . 1 1 4 4 ASN HB2 H 1 2.777 0.020 . 2 . . . . A 4 ASN 2HB . 34391 1 27 . 1 1 4 4 ASN HB3 H 1 2.628 0.020 . 2 . . . . A 4 ASN 3HB . 34391 1 28 . 1 1 4 4 ASN HD21 H 1 6.942 0.020 . 1 . . . . A 4 ASN 1HD2 . 34391 1 29 . 1 1 4 4 ASN HD22 H 1 7.600 0.020 . 1 . . . . A 4 ASN 2HD2 . 34391 1 30 . 1 1 5 5 PRO HA H 1 4.666 0.020 . 1 . . . . A 5 PRO HA . 34391 1 31 . 1 1 5 5 PRO CA C 13 58.723 0.3 . 1 . . . . A 5 PRO CA . 34391 1 32 . 1 1 5 5 PRO CB C 13 28.101 0.3 . 1 . . . . A 5 PRO CB . 34391 1 33 . 1 1 5 5 PRO CG C 13 24.522 0.3 . 1 . . . . A 5 PRO CG . 34391 1 34 . 1 1 5 5 PRO CD C 13 47.837 0.3 . 1 . . . . A 5 PRO CD . 34391 1 35 . 1 1 5 5 PRO HB2 H 1 2.324 0.020 . 2 . . . . A 5 PRO 2HB . 34391 1 36 . 1 1 5 5 PRO HB3 H 1 1.925 0.020 . 2 . . . . A 5 PRO 3HB . 34391 1 37 . 1 1 5 5 PRO HG2 H 1 2.033 0.020 . 1 . . . . A 5 PRO 2HG . 34391 1 38 . 1 1 5 5 PRO HG3 H 1 2.033 0.020 . 1 . . . . A 5 PRO 3HG . 34391 1 39 . 1 1 5 5 PRO HD2 H 1 3.793 0.020 . 2 . . . . A 5 PRO 2HD . 34391 1 40 . 1 1 5 5 PRO HD3 H 1 3.691 0.020 . 2 . . . . A 5 PRO 3HD . 34391 1 41 . 1 1 6 6 PRO HA H 1 4.455 0.020 . 1 . . . . A 6 PRO HA . 34391 1 42 . 1 1 6 6 PRO CA C 13 60.088 0.3 . 1 . . . . A 6 PRO CA . 34391 1 43 . 1 1 6 6 PRO CB C 13 29.203 0.3 . 1 . . . . A 6 PRO CB . 34391 1 44 . 1 1 6 6 PRO CG C 13 24.578 0.3 . 1 . . . . A 6 PRO CG . 34391 1 45 . 1 1 6 6 PRO CD C 13 47.693 0.3 . 1 . . . . A 6 PRO CD . 34391 1 46 . 1 1 6 6 PRO HB2 H 1 2.265 0.020 . 2 . . . . A 6 PRO 2HB . 34391 1 47 . 1 1 6 6 PRO HB3 H 1 1.867 0.020 . 2 . . . . A 6 PRO 3HB . 34391 1 48 . 1 1 6 6 PRO HG2 H 1 1.997 0.020 . 2 . . . . A 6 PRO 2HG . 34391 1 49 . 1 1 6 6 PRO HG3 H 1 1.888 0.020 . 2 . . . . A 6 PRO 3HG . 34391 1 50 . 1 1 6 6 PRO HD2 H 1 3.805 0.020 . 2 . . . . A 6 PRO 2HD . 34391 1 51 . 1 1 6 6 PRO HD3 H 1 3.649 0.020 . 2 . . . . A 6 PRO 3HD . 34391 1 52 . 1 1 7 7 VAL H H 1 8.198 0.020 . 1 . . . . A 7 VAL H . 34391 1 53 . 1 1 7 7 VAL HA H 1 4.413 0.020 . 1 . . . . A 7 VAL HA . 34391 1 54 . 1 1 7 7 VAL HB H 1 2.089 0.020 . 1 . . . . A 7 VAL HB . 34391 1 55 . 1 1 7 7 VAL CA C 13 56.932 0.3 . 1 . . . . A 7 VAL CA . 34391 1 56 . 1 1 7 7 VAL CB C 13 29.721 0.3 . 1 . . . . A 7 VAL CB . 34391 1 57 . 1 1 7 7 VAL CG1 C 13 17.260 0.3 . 1 . . . . A 7 VAL CG1 . 34391 1 58 . 1 1 7 7 VAL HG11 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG11 . 34391 1 59 . 1 1 7 7 VAL HG12 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG12 . 34391 1 60 . 1 1 7 7 VAL HG13 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG13 . 34391 1 61 . 1 1 7 7 VAL HG21 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG21 . 34391 1 62 . 1 1 7 7 VAL HG22 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG22 . 34391 1 63 . 1 1 7 7 VAL HG23 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG23 . 34391 1 64 . 1 1 8 8 PRO HA H 1 4.350 0.020 . 1 . . . . A 8 PRO HA . 34391 1 65 . 1 1 8 8 PRO CA C 13 60.429 0.3 . 1 . . . . A 8 PRO CA . 34391 1 66 . 1 1 8 8 PRO CB C 13 29.538 0.3 . 1 . . . . A 8 PRO CB . 34391 1 67 . 1 1 8 8 PRO CG C 13 24.613 0.3 . 1 . . . . A 8 PRO CG . 34391 1 68 . 1 1 8 8 PRO CD C 13 48.198 0.3 . 1 . . . . A 8 PRO CD . 34391 1 69 . 1 1 8 8 PRO HB2 H 1 2.305 0.020 . 2 . . . . A 8 PRO 2HB . 34391 1 70 . 1 1 8 8 PRO HB3 H 1 1.923 0.020 . 2 . . . . A 8 PRO 3HB . 34391 1 71 . 1 1 8 8 PRO HG2 H 1 2.051 0.020 . 1 . . . . A 8 PRO 2HG . 34391 1 72 . 1 1 8 8 PRO HG3 H 1 2.051 0.020 . 1 . . . . A 8 PRO 3HG . 34391 1 73 . 1 1 8 8 PRO HD2 H 1 3.852 0.020 . 2 . . . . A 8 PRO 2HD . 34391 1 74 . 1 1 8 8 PRO HD3 H 1 3.693 0.020 . 2 . . . . A 8 PRO 3HD . 34391 1 stop_ save_