################################### # 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 51743 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name [D-Cys5,Asp7,Val8,D-Lys16]-STp(5-17) _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 DQF-COSY' . . . 51743 1 2 '2D 1H-1H NOESY' . . . 51743 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 . . 51743 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 DCY HA H 1 4.538 0.010 . 1 . . . . . 5 DCY HA . 51743 1 2 . 1 . 1 1 1 DCY HB2 H 1 3.391 0.010 . 1 . . . . . 5 DCY HB2 . 51743 1 3 . 1 . 1 1 1 DCY HB3 H 1 3.506 0.010 . 1 . . . . . 5 DCY HB3 . 51743 1 4 . 1 . 1 2 2 CYS HB2 H 1 3.019 0.010 . 1 . . . . . 6 CYS HB2 . 51743 1 5 . 1 . 1 2 2 CYS HB3 H 1 3.602 0.010 . 1 . . . . . 6 CYS HB3 . 51743 1 6 . 1 . 1 3 3 ASP HA H 1 4.409 0.010 . 1 . . . . . 7 ASP HA . 51743 1 7 . 1 . 1 3 3 ASP HB2 H 1 2.712 0.010 . 1 . . . . . 7 ASP HB2 . 51743 1 8 . 1 . 1 3 3 ASP HB3 H 1 2.869 0.010 . 1 . . . . . 7 ASP HB3 . 51743 1 9 . 1 . 1 4 4 VAL H H 1 7.361 0.010 . 1 . . . . . 8 VAL H . 51743 1 10 . 1 . 1 4 4 VAL HA H 1 4.720 0.010 . 1 . . . . . 8 VAL HA . 51743 1 11 . 1 . 1 4 4 VAL HB H 1 2.563 0.010 . 1 . . . . . 8 VAL HB . 51743 1 12 . 1 . 1 4 4 VAL HG11 H 1 0.884 0.010 . 1 . . . . . 8 VAL MG1 . 51743 1 13 . 1 . 1 4 4 VAL HG12 H 1 0.884 0.010 . 1 . . . . . 8 VAL MG1 . 51743 1 14 . 1 . 1 4 4 VAL HG13 H 1 0.884 0.010 . 1 . . . . . 8 VAL MG1 . 51743 1 15 . 1 . 1 4 4 VAL HG21 H 1 0.947 0.010 . 1 . . . . . 8 VAL MG2 . 51743 1 16 . 1 . 1 4 4 VAL HG22 H 1 0.947 0.010 . 1 . . . . . 8 VAL MG2 . 51743 1 17 . 1 . 1 4 4 VAL HG23 H 1 0.947 0.010 . 1 . . . . . 8 VAL MG2 . 51743 1 18 . 1 . 1 5 5 CYS H H 1 8.331 0.010 . 1 . . . . . 9 CYS H . 51743 1 19 . 1 . 1 5 5 CYS HA H 1 4.396 0.010 . 1 . . . . . 9 CYS HA . 51743 1 20 . 1 . 1 5 5 CYS HB2 H 1 2.966 0.010 . 1 . . . . . 9 CYS HB2 . 51743 1 21 . 1 . 1 5 5 CYS HB3 H 1 3.219 0.010 . 1 . . . . . 9 CYS HB3 . 51743 1 22 . 1 . 1 6 6 CYS H H 1 7.213 0.010 . 1 . . . . . 10 CYS H . 51743 1 23 . 1 . 1 6 6 CYS HA H 1 4.480 0.010 . 1 . . . . . 10 CYS HA . 51743 1 24 . 1 . 1 6 6 CYS HB2 H 1 3.343 0.010 . 1 . . . . . 10 CYS HB2 . 51743 1 25 . 1 . 1 6 6 CYS HB3 H 1 3.529 0.010 . 1 . . . . . 10 CYS HB3 . 51743 1 26 . 1 . 1 7 7 ASN H H 1 7.218 0.010 . 1 . . . . . 11 ASN H . 51743 1 27 . 1 . 1 7 7 ASN HA H 1 5.144 0.010 . 1 . . . . . 11 ASN HA . 51743 1 28 . 1 . 1 7 7 ASN HB2 H 1 2.882 0.010 . 1 . . . . . 11 ASN HB2 . 51743 1 29 . 1 . 1 7 7 ASN HD21 H 1 6.901 0.010 . 1 . . . . . 11 ASN HD21 . 51743 1 30 . 1 . 1 7 7 ASN HD22 H 1 7.693 0.010 . 1 . . . . . 11 ASN HD22 . 51743 1 31 . 1 . 1 8 8 PRO HA H 1 4.384 0.010 . 1 . . . . . 12 PRO HA . 51743 1 32 . 1 . 1 8 8 PRO HB2 H 1 2.398 0.010 . 1 . . . . . 12 PRO HB2 . 51743 1 33 . 1 . 1 8 8 PRO HG2 H 1 2.016 0.010 . 1 . . . . . 12 PRO HG2 . 51743 1 34 . 1 . 1 8 8 PRO HD2 H 1 3.745 0.010 . 1 . . . . . 12 PRO HD2 . 51743 1 35 . 1 . 1 8 8 PRO HD3 H 1 3.822 0.010 . 1 . . . . . 12 PRO HD3 . 51743 1 36 . 1 . 1 9 9 ALA H H 1 8.473 0.010 . 1 . . . . . 13 ALA H . 51743 1 37 . 1 . 1 9 9 ALA HA H 1 4.361 0.010 . 1 . . . . . 13 ALA HA . 51743 1 38 . 1 . 1 9 9 ALA HB1 H 1 1.411 0.010 . 1 . . . . . 13 ALA MB . 51743 1 39 . 1 . 1 9 9 ALA HB2 H 1 1.411 0.010 . 1 . . . . . 13 ALA MB . 51743 1 40 . 1 . 1 9 9 ALA HB3 H 1 1.411 0.010 . 1 . . . . . 13 ALA MB . 51743 1 41 . 1 . 1 10 10 CYS H H 1 7.675 0.010 . 1 . . . . . 14 CYS H . 51743 1 42 . 1 . 1 10 10 CYS HA H 1 4.403 0.010 . 1 . . . . . 14 CYS HA . 51743 1 43 . 1 . 1 10 10 CYS HB2 H 1 3.168 0.010 . 1 . . . . . 14 CYS HB2 . 51743 1 44 . 1 . 1 11 11 ALA H H 1 8.679 0.010 . 1 . . . . . 15 ALA H . 51743 1 45 . 1 . 1 11 11 ALA HA H 1 4.209 0.010 . 1 . . . . . 15 ALA HA . 51743 1 46 . 1 . 1 11 11 ALA HB1 H 1 1.440 0.010 . 1 . . . . . 15 ALA MB . 51743 1 47 . 1 . 1 11 11 ALA HB2 H 1 1.440 0.010 . 1 . . . . . 15 ALA MB . 51743 1 48 . 1 . 1 11 11 ALA HB3 H 1 1.440 0.010 . 1 . . . . . 15 ALA MB . 51743 1 49 . 1 . 1 12 12 DLY H H 1 8.742 0.010 . 1 . . . . . 16 DLY H . 51743 1 50 . 1 . 1 12 12 DLY HA H 1 4.277 0.010 . 1 . . . . . 16 DLY HA . 51743 1 51 . 1 . 1 12 12 DLY HB2 H 1 1.884 0.010 . 1 . . . . . 16 DLY HB2 . 51743 1 52 . 1 . 1 12 12 DLY HB3 H 1 1.981 0.010 . 1 . . . . . 16 DLY HB3 . 51743 1 53 . 1 . 1 12 12 DLY HG2 H 1 1.529 0.010 . 1 . . . . . 16 DLY HG2 . 51743 1 54 . 1 . 1 12 12 DLY HG3 H 1 1.557 0.010 . 1 . . . . . 16 DLY HG3 . 51743 1 55 . 1 . 1 12 12 DLY HD2 H 1 1.730 0.010 . 1 . . . . . 16 DLY HD2 . 51743 1 56 . 1 . 1 12 12 DLY HE2 H 1 3.049 0.010 . 2 . . . . . 16 DLY HE2 . 51743 1 57 . 1 . 1 13 13 CYS H H 1 7.497 0.010 . 1 . . . . . 17 CYS H . 51743 1 58 . 1 . 1 13 13 CYS HA H 1 4.606 0.010 . 1 . . . . . 17 CYS HA . 51743 1 59 . 1 . 1 13 13 CYS HB2 H 1 2.925 0.010 . 1 . . . . . 17 CYS HB2 . 51743 1 60 . 1 . 1 13 13 CYS HB3 H 1 3.073 0.010 . 1 . . . . . 17 CYS HB3 . 51743 1 stop_ save_