data_15051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15051 _Entry.Title "DPC micelle-bound NMR structures of Tritrp1" _Entry.Version_type new _Entry.Submission_date 2006-11-23 _Entry.Accession_date 2006-11-23 _Entry.Last_release_date ? _Entry.Original_release_date ? _Entry.Origination author _Entry.NMR_STAR_version 3.0.8.53 _Entry.Original_NMR_STAR_version ? _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Dep_release_code_coordinates "HOLD FOR PUBLICATION" _Entry.Dep_release_code_nmr_constraints "HOLD FOR PUBLICATION" _Entry.Dep_release_code_nmr_exptl "HOLD FOR PUBLICATION" _Entry.Dep_release_code_sequence "RELEASE NOW" _Entry.Release_request "On publication" _Entry.Recvd_author_approval Y _Entry.PDB_date_submitted 2006-08-14 _Entry.Author_release_status_code HPUB _Entry.PDB_deposit_site RCSB _Entry.PDB_process_site PRAGUE _Entry.BMRB_deposit_site BMRB _Entry.BMRB_process_site BMRB _Entry.RCSB_annotator UNASSIGNED _Entry.Author_approval_type implicit _Entry.Assigned_BMRB_ID 15051 _Entry.Assigned_BMRB_deposition_code 2Z0Q0V2 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 D. Schibli D. J. ? 15051 2 L. Nguyen L. T. ? 15051 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID ? ? ? ? ? stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID turn ? 15051 "antimicrobial peptide" ? 15051 "micelle-bound peptide" ? 15051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "1H chemical shifts" 99 15051 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-01-10 2006-11-23 original author ? 15051 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15051 _Citation.ID 1 _Citation.Class "entry citation" _Citation.PubMed_ID 16997878 _Citation.Title ; Structure-function analysis of tritrpticin analogs: potential relationships between antimicrobial activities, model membrane interactions and their micelle-bound NMR structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev "Biophys. J." _Citation.Journal_name_full "Biophysical Journal" _Citation.Journal_volume 91 _Citation.Journal_issue 12 _Citation.Journal_ASTM ? _Citation.Journal_ISSN "0006-3495" _Citation.Journal_CSD 0353 _Citation.Page_first 4413 _Citation.Page_last 4426 _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Schibli D. J. ? 15051 1 2 L. Nguyen L. T. ? 15051 1 3 S. Kernaghan S. D. ? 15051 1 4 O. Rekdal O. ? ? 15051 1 5 H. Vogel H. J. ? 15051 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_ARG_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode ARG_NH2 _Chem_comp.Entry_ID 15051 _Chem_comp.ID ARG_NH2 _Chem_comp.Name L-ARGININAMIDE _Chem_comp.BMRB_code ARG_NH2 _Chem_comp.PDB_code AAR _Chem_comp.Type 'L-peptide linking' _Chem_comp.Std_deriv_three_letter_code ARG _Chem_comp.Paramagnetic no _Chem_comp.Empirical_formula "C6 H15 N5 O1" _Chem_comp.Details . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID L-ARGININAMIDE 15051 ARG_NH2 ARG-NH2 15051 ARG_NH2 stop_ loop_ _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 15051 ARG_NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Chirality _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electrons _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID _Chem_comp_atom.PDB_atom_ID N N ? 0 ? ? 15051 ARG_NH2 N CA C ? 0 ? ? 15051 ARG_NH2 CA CB C ? 0 ? ? 15051 ARG_NH2 CB CG C ? 0 ? ? 15051 ARG_NH2 CG CD C ? 0 ? ? 15051 ARG_NH2 CD NE N ? 0 ? ? 15051 ARG_NH2 NE CZ C ? 0 ? ? 15051 ARG_NH2 CZ NH1 N ? 0 ? ? 15051 ARG_NH2 NH1 NH2 N ? 1+ ? ? 15051 ARG_NH2 NH2 C C ? 0 ? ? 15051 ARG_NH2 C O O ? 0 ? ? 15051 ARG_NH2 O NT N ? 0 ? ? 15051 ARG_NH2 NT H H ? 0 ? ? 15051 ARG_NH2 1HN HA H ? 0 ? ? 15051 ARG_NH2 HA HB2 H ? 0 ? ? 15051 ARG_NH2 1HB HB3 H ? 0 ? ? 15051 ARG_NH2 2HB HG2 H ? 0 ? ? 15051 ARG_NH2 1HG HG3 H ? 0 ? ? 15051 ARG_NH2 2HG HD2 H ? 0 ? ? 15051 ARG_NH2 1HD HD3 H ? 0 ? ? 15051 ARG_NH2 2HD HE H ? 0 ? ? 15051 ARG_NH2 HE HH11 H ? 0 ? ? 15051 ARG_NH2 1HH1 HH12 H ? 0 ? ? 15051 ARG_NH2 2HH1 HH21 H ? 0 ? ? 15051 ARG_NH2 1HH2 HH22 H ? 0 ? ? 15051 ARG_NH2 2HH2 HT1 H ? 0 ? ? 15051 ARG_NH2 1HNT HT2 H ? 0 ? ? 15051 ARG_NH2 2HNT stop_ loop_ _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N 15051 ARG_NH2 CA 15051 ARG_NH2 CB 15051 ARG_NH2 CG 15051 ARG_NH2 CD 15051 ARG_NH2 NE 15051 ARG_NH2 CZ 15051 ARG_NH2 NH1 15051 ARG_NH2 NH2 15051 ARG_NH2 C 15051 ARG_NH2 O 15051 ARG_NH2 NT 15051 ARG_NH2 H 15051 ARG_NH2 HA 15051 ARG_NH2 HB2 15051 ARG_NH2 HB3 15051 ARG_NH2 HG2 15051 ARG_NH2 HG3 15051 ARG_NH2 HD2 15051 ARG_NH2 HD3 15051 ARG_NH2 HE 15051 ARG_NH2 HH11 15051 ARG_NH2 HH12 15051 ARG_NH2 HH21 15051 ARG_NH2 HH22 15051 ARG_NH2 HT1 15051 ARG_NH2 HT2 15051 ARG_NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 SING N CA 15051 ARG_NH2 2 SING N H 15051 ARG_NH2 3 SING CA CB 15051 ARG_NH2 4 SING CA C 15051 ARG_NH2 5 SING CA HA 15051 ARG_NH2 6 SING CB CG 15051 ARG_NH2 7 SING CB HB2 15051 ARG_NH2 8 SING CB HB3 15051 ARG_NH2 9 SING CG CD 15051 ARG_NH2 10 SING CG HG2 15051 ARG_NH2 11 SING CG HG3 15051 ARG_NH2 12 SING CD NE 15051 ARG_NH2 13 SING CD HD2 15051 ARG_NH2 14 SING CD HD3 15051 ARG_NH2 15 SING NE CZ 15051 ARG_NH2 16 SING NE HE 15051 ARG_NH2 17 SING CZ NH1 15051 ARG_NH2 18 DOUB CZ NH2 15051 ARG_NH2 19 SING NH1 HH11 15051 ARG_NH2 20 SING NH1 HH12 15051 ARG_NH2 21 SING NH2 HH21 15051 ARG_NH2 22 SING NH2 HH22 15051 ARG_NH2 23 DOUB C O 15051 ARG_NH2 24 SING C NT 15051 ARG_NH2 25 SING NT HT1 15051 ARG_NH2 26 SING NT HT2 15051 ARG_NH2 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Prophenin1 _Entity.Sf_category entity _Entity.Sf_framecode Prophenin1 _Entity.Entry_ID 15051 _Entity.ID 1 _Entity.Name Prophenin1 _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can ? _Entity.Polymer_seq_one_letter_code ; VRRFPWWWPFLRX ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ARG_NH2 _Entity.Nonpolymer_comp_label $ARG_NH2 _Entity.Number_of_monomers 13 _Entity.Paramagnetic no _Entity.Thiol_state "not present" _Entity.Src_method syn _Entity.Fragment "residues 112-124" loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID "Prophenin-1 precursor" RCSB_NAME 15051 1 PF-1 SWS-SYNONYM 15051 1 C6 SWS-SYNONYM 15051 1 Fragment SWS-SYNONYM 15051 1 Amidation SWS-KEYWORD 15051 1 Antibiotic SWS-KEYWORD 15051 1 Antimicrobial SWS-KEYWORD 15051 1 "Direct protein sequencing" SWS-KEYWORD 15051 1 "Pyrrolidone carboxylic acid" SWS-KEYWORD 15051 1 Repeat SWS-KEYWORD 15051 1 Signal SWS-KEYWORD 15051 1 "Tritrp1; PF-1; C6" ? 15051 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 112 VAL . 15051 1 2 113 ARG . 15051 1 3 114 ARG . 15051 1 4 115 PHE . 15051 1 5 116 PRO . 15051 1 6 117 TRP . 15051 1 7 118 TRP . 15051 1 8 119 TRP . 15051 1 9 120 PRO . 15051 1 10 121 PHE . 15051 1 11 122 LEU . 15051 1 12 123 ARG . 15051 1 13 124 ARG_NH2 . 15051 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . VAL 1 1 15051 1 . ARG 2 2 15051 1 . ARG 3 3 15051 1 . PHE 4 4 15051 1 . PRO 5 5 15051 1 . TRP 6 6 15051 1 . TRP 7 7 15051 1 . TRP 8 8 15051 1 . PRO 9 9 15051 1 . PHE 10 10 15051 1 . LEU 11 11 15051 1 . ARG 12 12 15051 1 . ARG_NH2 13 13 15051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15051 _Assembly.ID 1 _Assembly.Name Prophenin1 _Assembly.Number_of_components 1 loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Prophenin1 1 $Prophenin1 A yes native no no ? ? ? 15051 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15051 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Prophenin1 ? ? "no natural source" ? ? ? ? ? ? ? ? ? ? 15051 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15051 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Prophenin1 ? "chemical synthesis" ? ? ? ? ? ? ? BS 15051 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15051 _Sample.ID 1 _Sample.Type solution _Sample.Details "90% H2O, 10% D2O, 150 mM DPC-d38" _Sample.Solvent_system "90% H2O, 10% D2O" loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Tritrp1 none ? ? 1 $Prophenin1 ? ? ? 1 3 mM ? ? ? ? 15051 1 2 DPC-d38 ? ? ? ? ? ? ? 150 ? ? mM ? ? ? ? 15051 1 3 H2O ? ? ? ? ? ? ? 90 ? ? % ? ? ? ? 15051 1 4 D2O ? ? ? ? ? ? ? 10 ? ? % ? ? ? ? 15051 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15051 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 ? pH 15051 1 temperature 310 ? K 15051 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15051 _Software.ID 1 _Software.Name ARIA loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID ; J Linge, S O'Donoghue and M Nilges ; ? ? 15051 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "structure solution" 15051 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_1 _NMR_spectrometer.Entry_ID 15051 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 700 save_ save_700 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 700 _NMR_spectrometer_list.Entry_ID 15051 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance ? 700 ? ? ? 15051 1 stop_ save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15051 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1H NOESY" no ? ? 1 $sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $nmr_spectrometer_1 ? ? ? ? 15051 1 2 "1H TOCSY" no ? ? 1 $sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $nmr_spectrometer_1 ? ? ? ? 15051 1 3 "1H COSY" no ? ? 1 $sample isotropic ? ? 1 $sample_conditions_1 ? ? ? 1 $nmr_spectrometer_1 ? ? ? ? 15051 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15051 _Chem_shift_reference.ID 1 _Chem_shift_reference.Proton_shifts_flag yes _Chem_shift_reference.Carbon_shifts_flag no _Chem_shift_reference.Nitrogen_shifts_flag no _Chem_shift_reference.Phosphorus_shifts_flag no _Chem_shift_reference.Other_shifts_flag no loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ? ? ? ? ppm 0.00 internal direct 1 15051 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15051 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Data_file_name tritrp1_shifts.txt _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 $chemical_shift_reference_1 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 "1H NOESY" 1 $sample ? 15051 1 2 "1H TOCSY" 1 $sample ? 15051 1 3 "1H COSY" 1 $sample ? 15051 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.Occupancy _Atom_chem_shift.Resonance_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 VAL HA H 1 3.757 . . . . . 1 VAL HA ? 15051 1 2 . 1 1 1 1 VAL HB H 1 2.135 . . . . . 1 VAL HB ? 15051 1 3 . 1 1 1 1 VAL HG11 H 1 0.954 . . . . . 1 VAL HG1 ? 15051 1 4 . 1 1 1 1 VAL HG12 H 1 0.954 . . . . . 1 VAL HG1 ? 15051 1 5 . 1 1 1 1 VAL HG13 H 1 0.954 . . . . . 1 VAL HG1 ? 15051 1 6 . 1 1 2 2 ARG H H 1 8.247 . . . . . 2 ARG H ? 15051 1 7 . 1 1 2 2 ARG HA H 1 4.265 . . . . . 2 ARG HA ? 15051 1 8 . 1 1 2 2 ARG HB2 H 1 1.723 . . . . . 2 ARG HB2 ? 15051 1 9 . 1 1 2 2 ARG HG2 H 1 1.602 . . . . . 2 ARG HG2 ? 15051 1 10 . 1 1 3 3 ARG H H 1 8.208 . . . . . 3 ARG H ? 15051 1 11 . 1 1 3 3 ARG HA H 1 4.276 . . . . . 3 ARG HA ? 15051 1 12 . 1 1 3 3 ARG HB2 H 1 1.685 . . . . . 3 ARG HB2 ? 15051 1 13 . 1 1 3 3 ARG HB3 H 1 1.608 . . . . . 3 ARG HB3 ? 15051 1 14 . 1 1 3 3 ARG HG2 H 1 1.517 . . . . . 3 ARG HG2 ? 15051 1 15 . 1 1 3 3 ARG HG3 H 1 1.474 . . . . . 3 ARG HG3 ? 15051 1 16 . 1 1 3 3 ARG HD2 H 1 3.117 . . . . . 3 ARG HD2 ? 15051 1 17 . 1 1 4 4 PHE H H 1 8.159 . . . . . 4 PHE H ? 15051 1 18 . 1 1 4 4 PHE HA H 1 4.329 . . . . . 4 PHE HA ? 15051 1 19 . 1 1 4 4 PHE HB2 H 1 2.523 . . . . . 4 PHE HB2 ? 15051 1 20 . 1 1 4 4 PHE HB3 H 1 2.615 . . . . . 4 PHE HB3 ? 15051 1 21 . 1 1 4 4 PHE HD1 H 1 6.598 . . . . . 4 PHE HD1 ? 15051 1 22 . 1 1 4 4 PHE HE1 H 1 6.958 . . . . . 4 PHE HE1 ? 15051 1 23 . 1 1 4 4 PHE HZ H 1 7.055 . . . . . 4 PHE HZ ? 15051 1 24 . 1 1 5 5 PRO HA H 1 4.311 . . . . . 5 PRO HA ? 15051 1 25 . 1 1 5 5 PRO HB2 H 1 1.744 . . . . . 5 PRO HB2 ? 15051 1 26 . 1 1 5 5 PRO HB3 H 1 0.353 . . . . . 5 PRO HB3 ? 15051 1 27 . 1 1 5 5 PRO HG2 H 1 1.512 . . . . . 5 PRO HG2 ? 15051 1 28 . 1 1 5 5 PRO HG3 H 1 1.039 . . . . . 5 PRO HG3 ? 15051 1 29 . 1 1 5 5 PRO HD2 H 1 3.396 . . . . . 5 PRO HD2 ? 15051 1 30 . 1 1 5 5 PRO HD3 H 1 2.823 . . . . . 5 PRO HD3 ? 15051 1 31 . 1 1 6 6 TRP H H 1 8.308 . . . . . 6 TRP H ? 15051 1 32 . 1 1 6 6 TRP HA H 1 4.330 . . . . . 6 TRP HA ? 15051 1 33 . 1 1 6 6 TRP HB2 H 1 3.317 . . . . . 6 TRP HB2 ? 15051 1 34 . 1 1 6 6 TRP HB3 H 1 3.510 . . . . . 6 TRP HB3 ? 15051 1 35 . 1 1 6 6 TRP HD1 H 1 7.689 . . . . . 6 TRP HD1 ? 15051 1 36 . 1 1 6 6 TRP HE1 H 1 11.154 . . . . . 6 TRP HE1 ? 15051 1 37 . 1 1 6 6 TRP HE3 H 1 7.563 . . . . . 6 TRP HE3 ? 15051 1 38 . 1 1 6 6 TRP HZ2 H 1 7.561 . . . . . 6 TRP HZ2 ? 15051 1 39 . 1 1 6 6 TRP HZ3 H 1 7.031 . . . . . 6 TRP HZ3 ? 15051 1 40 . 1 1 6 6 TRP HH2 H 1 7.129 . . . . . 6 TRP HH2 ? 15051 1 41 . 1 1 7 7 TRP H H 1 5.953 . . . . . 7 TRP H ? 15051 1 42 . 1 1 7 7 TRP HA H 1 4.171 . . . . . 7 TRP HA ? 15051 1 43 . 1 1 7 7 TRP HB2 H 1 3.063 . . . . . 7 TRP HB2 ? 15051 1 44 . 1 1 7 7 TRP HB3 H 1 1.401 . . . . . 7 TRP HB3 ? 15051 1 45 . 1 1 7 7 TRP HD1 H 1 6.091 . . . . . 7 TRP HD1 ? 15051 1 46 . 1 1 7 7 TRP HE1 H 1 10.724 . . . . . 7 TRP HE1 ? 15051 1 47 . 1 1 7 7 TRP HE3 H 1 7.147 . . . . . 7 TRP HE3 ? 15051 1 48 . 1 1 7 7 TRP HZ2 H 1 7.397 . . . . . 7 TRP HZ2 ? 15051 1 49 . 1 1 7 7 TRP HZ3 H 1 7.003 . . . . . 7 TRP HZ3 ? 15051 1 50 . 1 1 7 7 TRP HH2 H 1 7.126 . . . . . 7 TRP HH2 ? 15051 1 51 . 1 1 8 8 TRP H H 1 7.304 . . . . . 8 TRP H ? 15051 1 52 . 1 1 8 8 TRP HA H 1 4.402 . . . . . 8 TRP HA ? 15051 1 53 . 1 1 8 8 TRP HB2 H 1 2.777 . . . . . 8 TRP HB2 ? 15051 1 54 . 1 1 8 8 TRP HB3 H 1 3.080 . . . . . 8 TRP HB3 ? 15051 1 55 . 1 1 8 8 TRP HD1 H 1 6.700 . . . . . 8 TRP HD1 ? 15051 1 56 . 1 1 8 8 TRP HE1 H 1 10.056 . . . . . 8 TRP HE1 ? 15051 1 57 . 1 1 8 8 TRP HE3 H 1 7.204 . . . . . 8 TRP HE3 ? 15051 1 58 . 1 1 8 8 TRP HZ2 H 1 7.340 . . . . . 8 TRP HZ2 ? 15051 1 59 . 1 1 8 8 TRP HZ3 H 1 6.989 . . . . . 8 TRP HZ3 ? 15051 1 60 . 1 1 8 8 TRP HH2 H 1 7.079 . . . . . 8 TRP HH2 ? 15051 1 61 . 1 1 9 9 PRO HA H 1 4.089 . . . . . 9 PRO HA ? 15051 1 62 . 1 1 9 9 PRO HB2 H 1 2.067 . . . . . 9 PRO HB2 ? 15051 1 63 . 1 1 9 9 PRO HB3 H 1 1.373 . . . . . 9 PRO HB3 ? 15051 1 64 . 1 1 9 9 PRO HG2 H 1 1.700 . . . . . 9 PRO HG2 ? 15051 1 65 . 1 1 9 9 PRO HG3 H 1 1.600 . . . . . 9 PRO HG3 ? 15051 1 66 . 1 1 9 9 PRO HD2 H 1 3.641 . . . . . 9 PRO HD2 ? 15051 1 67 . 1 1 9 9 PRO HD3 H 1 3.436 . . . . . 9 PRO HD3 ? 15051 1 68 . 1 1 10 10 PHE H H 1 7.080 . . . . . 10 PHE H ? 15051 1 69 . 1 1 10 10 PHE HA H 1 4.370 . . . . . 10 PHE HA ? 15051 1 70 . 1 1 10 10 PHE HB2 H 1 3.223 . . . . . 10 PHE HB2 ? 15051 1 71 . 1 1 10 10 PHE HB3 H 1 3.015 . . . . . 10 PHE HB3 ? 15051 1 72 . 1 1 10 10 PHE HD1 H 1 7.200 . . . . . 10 PHE HD1 ? 15051 1 73 . 1 1 10 10 PHE HE1 H 1 7.345 . . . . . 10 PHE HE1 ? 15051 1 74 . 1 1 10 10 PHE HZ H 1 7.328 . . . . . 10 PHE HZ ? 15051 1 75 . 1 1 11 11 LEU H H 1 7.660 . . . . . 11 LEU H ? 15051 1 76 . 1 1 11 11 LEU HA H 1 4.169 . . . . . 11 LEU HA ? 15051 1 77 . 1 1 11 11 LEU HB2 H 1 1.593 . . . . . 11 LEU HB2 ? 15051 1 78 . 1 1 11 11 LEU HB3 H 1 1.511 . . . . . 11 LEU HB3 ? 15051 1 79 . 1 1 11 11 LEU HG H 1 1.698 . . . . . 11 LEU HG ? 15051 1 80 . 1 1 11 11 LEU HD11 H 1 0.831 . . . . . 11 LEU HD1 ? 15051 1 81 . 1 1 11 11 LEU HD12 H 1 0.831 . . . . . 11 LEU HD1 ? 15051 1 82 . 1 1 11 11 LEU HD13 H 1 0.831 . . . . . 11 LEU HD1 ? 15051 1 83 . 1 1 12 12 ARG H H 1 7.625 . . . . . 12 ARG H ? 15051 1 84 . 1 1 12 12 ARG HA H 1 4.138 . . . . . 12 ARG HA ? 15051 1 85 . 1 1 12 12 ARG HB2 H 1 1.677 . . . . . 12 ARG HB2 ? 15051 1 86 . 1 1 12 12 ARG HB3 H 1 1.518 . . . . . 12 ARG HB3 ? 15051 1 87 . 1 1 12 12 ARG HG2 H 1 1.427 . . . . . 12 ARG HG2 ? 15051 1 88 . 1 1 12 12 ARG HD2 H 1 3.024 . . . . . 12 ARG HD2 ? 15051 1 89 . 1 1 12 12 ARG HE H 1 7.351 . . . . . 12 ARG HE ? 15051 1 90 . 1 1 13 13 ARG_NH2 H H 1 7.951 . . . . . 13 ARG H ? 15051 1 91 . 1 1 13 13 ARG_NH2 HA H 1 4.206 . . . . . 13 ARG HA ? 15051 1 92 . 1 1 13 13 ARG_NH2 HB2 H 1 1.879 . . . . . 13 ARG HB2 ? 15051 1 93 . 1 1 13 13 ARG_NH2 HB3 H 1 1.763 . . . . . 13 ARG HB3 ? 15051 1 94 . 1 1 13 13 ARG_NH2 HG2 H 1 1.662 . . . . . 13 ARG HG2 ? 15051 1 95 . 1 1 13 13 ARG_NH2 HG3 H 1 1.622 . . . . . 13 ARG HG3 ? 15051 1 96 . 1 1 13 13 ARG_NH2 HD2 H 1 3.156 . . . . . 13 ARG HD2 ? 15051 1 97 . 1 1 13 13 ARG_NH2 HE H 1 7.433 . . . . . 13 ARG HE ? 15051 1 98 . 1 1 13 13 ARG_NH2 HH11 H 1 7.502 . . . . . 13 ARG NH1 ? 15051 1 99 . 1 1 13 13 ARG_NH2 HH21 H 1 6.957 . . . . . 13 ARG NH2 ? 15051 1 stop_ save_