data_5283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5283 _Entry.Title ; Proton Chemical Shift Assignments for Vpr(34-51) Peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-08 _Entry.Accession_date 2002-02-08 _Entry.Last_release_date 2015-08-05 _Entry.Original_release_date 2015-08-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.81 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . 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 Andrea Engler . . . 5283 2 Thomas Stangler . . . 5283 3 Dieter Willbold . . . 5283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 416 5283 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-17 2002-02-08 update BMRB 'Updating non-standard residue' 5283 1 . . 2002-12-27 2002-02-08 original author 'original release' 5283 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5283 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22079438 _Citation.DOI . _Citation.PubMed_ID 12084067 _Citation.Full_citation . _Citation.Title ; Structure of Human Immunodeficiency Virus Type 1 Vpr(34-51) Peptide in Micelle containing Aqueous Solution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3264 _Citation.Page_last 3269 _Citation.Year 2002 _Citation.Details . 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 Andrea Engler . . . 5283 1 2 Thomas Stangler . . . 5283 1 3 Dieter Willbold . . . 5283 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HIV-1 5283 1 NMR 5283 1 Vpr 5283 1 dodecylphosphocholine 5283 1 micelles 5283 1 'solution structure' 5283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Vpr _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Vpr _Assembly.Entry_ID 5283 _Assembly.ID 1 _Assembly.Name 'HIV-1 Vpr (34-51)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5283 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_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 Vpr(34-51) 1 $Vpr(34-51) . . . native . . . . . 5283 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HIV-1 Vpr (34-51)' system 5283 1 Vpr abbreviation 5283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Vpr(34-51) _Entity.Sf_category entity _Entity.Sf_framecode Vpr(34-51) _Entity.Entry_ID 5283 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Vpr(34-51) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XFPRIWLHNLGQHIYETYGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1KZS . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide InAqueous Tfe Solution' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1 . . PDB 1KZT . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide In DpcMicelle Containing Aqueous Solution' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1 . . PDB 1KZV . 'A Chain A, Structure Of HumanImmunodeficiency Virus Type 1 Vpr(34-51) Peptide InChloroform Methanol' . . . . . 100.00 18 100 100 0.015 . . . . 5283 1 . . DBJ BAA93983.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . DBJ BAA93984.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . DBJ BAF34644.1 . 'vpr protein [HIV-1 vector pNL-DT5R]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . GenBank AAC41100.1 . 'vpr protein [Human immunodeficiencyvirus type 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . GenBank AAQ97545.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . GenBank AAQ97554.1 . 'Vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . GenBank ABF00752.1 . 'vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . GenBank ABV28250.1 . 'vpr protein [Human immunodeficiencyvirus 1]' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 . . SWISS-PROT P12520 . 'VPR_HV1N5 Protein Vpr (Viral protein R) (RORF protein)' . . . . . 18.75 96 100 100 0.015 . . . . 5283 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Vpr abbreviation 5283 1 Vpr(34-51) common 5283 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 33 ACE . 5283 1 2 34 PHE . 5283 1 3 35 PRO . 5283 1 4 36 ARG . 5283 1 5 37 ILE . 5283 1 6 38 TRP . 5283 1 7 39 LEU . 5283 1 8 40 HIS . 5283 1 9 41 ASN . 5283 1 10 42 LEU . 5283 1 11 43 GLY . 5283 1 12 44 GLN . 5283 1 13 45 HIS . 5283 1 14 46 ILE . 5283 1 15 47 TYR . 5283 1 16 48 GLU . 5283 1 17 49 THR . 5283 1 18 50 TYR . 5283 1 19 51 GLY . 5283 1 20 52 NH2 . 5283 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 . ACE 1 1 5283 1 . PHE 2 2 5283 1 . PRO 3 3 5283 1 . ARG 4 4 5283 1 . ILE 5 5 5283 1 . TRP 6 6 5283 1 . LEU 7 7 5283 1 . HIS 8 8 5283 1 . ASN 9 9 5283 1 . LEU 10 10 5283 1 . GLY 11 11 5283 1 . GLN 12 12 5283 1 . HIS 13 13 5283 1 . ILE 14 14 5283 1 . TYR 15 15 5283 1 . GLU 16 16 5283 1 . THR 17 17 5283 1 . TYR 18 18 5283 1 . GLY 19 19 5283 1 . NH2 20 20 5283 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 5283 _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.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Vpr(34-51) . 11676 organism . 'Lentivirus Human immunodeficiency virus type 1' HIV-1 . . Viruses . Lentivirus 'Human immunodeficiency virus type 1' . . . . . . . . . . . . . 5283 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 5283 _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_scientific_name _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.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Vpr(34-51) . 'chemical synthesis' . . . . . . . . . . . . . . . . 5283 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5283 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 22 12:01:15 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 5283 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5283 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5283 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5283 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5283 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5283 ACE O=CC SMILES ACDLabs 10.04 5283 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5283 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5283 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5283 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5283 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5283 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5283 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5283 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5283 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5283 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 5283 ACE 2 . SING C CH3 no N 2 . 5283 ACE 3 . SING C H no N 3 . 5283 ACE 4 . SING CH3 H1 no N 4 . 5283 ACE 5 . SING CH3 H2 no N 5 . 5283 ACE 6 . SING CH3 H3 no N 6 . 5283 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5283 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 22 12:03:29 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 5283 NH2 N SMILES ACDLabs 10.04 5283 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5283 NH2 [NH2] SMILES CACTVS 3.341 5283 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5283 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5283 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5283 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5283 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5283 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5283 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5283 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5283 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 5283 NH2 2 . SING N HN2 no N 2 . 5283 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_dpc _Sample.Sf_category sample _Sample.Sf_framecode sample_dpc _Sample.Entry_ID 5283 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2.0 . . mM . . . . 5283 1 2 DPC-d38 . . . . . . . 100 . . mM . . . . 5283 1 3 D2O . . . . . . . 10 . . '% (v/v)' . . . . 5283 1 4 H2O . . . . . . . 90 . . '% (v/v)' . . . . 5283 1 stop_ save_ save_sample_tfe _Sample.Sf_category sample _Sample.Sf_framecode sample_tfe _Sample.Entry_ID 5283 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2 . . mM . . . . 5283 2 2 Trifluoroethanol-d2 . . . . . . . 50 . . '% (v/v)' . . . . 5283 2 3 H2O . . . . . . . 50 . . '% (v/v)' . . . . 5283 2 stop_ save_ save_sample_meohcf _Sample.Sf_category sample _Sample.Sf_framecode sample_meohcf _Sample.Entry_ID 5283 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 Vpr(34-51) . . . 1 $Vpr(34-51) . . 2 . . mM . . . . 5283 3 2 Methanol-d2 . . . . . . . 50 . . '% (v/v)' . . . . 5283 3 3 Chloroform-d . . . . . . . 50 . . '% (v/v)' . . . . 5283 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_dpc _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_dpc _Sample_condition_list.Entry_ID 5283 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 100 . mM 5283 1 pH 4.5 0.1 n/a 5283 1 temperature 298 1 K 5283 1 stop_ save_ save_condition_tfe_meohcf _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_tfe_meohcf _Sample_condition_list.Entry_ID 5283 _Sample_condition_list.ID 2 _Sample_condition_list.Details . 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 . . pH 5283 2 temperature 298 1 K 5283 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5283 _Software.ID 1 _Software.Name VNMR _Software.Version 5.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5283 1 stop_ save_ save_NDee _Software.Sf_category software _Software.Sf_framecode NDee _Software.Entry_ID 5283 _Software.ID 2 _Software.Name NDee _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5283 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5283 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityINOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5283 _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 NMR_spectrometer Varian UnityINOVA . 600 . . . 5283 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5283 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_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.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5283 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5283 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5283 1 stop_ save_ ################################### # 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_chemical_shift_dpc _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_dpc _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_dpc _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_dpc . 5283 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_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 PHE H H 1 8.547 0.02 . 1 . . . . . . . . 5283 1 2 . 1 1 2 2 PHE HA H 1 4.573 0.02 . 1 . . . . . . . . 5283 1 3 . 1 1 2 2 PHE HB2 H 1 3.027 0.02 . 2 . . . . . . . . 5283 1 4 . 1 1 2 2 PHE HB3 H 1 2.993 0.02 . 2 . . . . . . . . 5283 1 5 . 1 1 2 2 PHE HD1 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1 6 . 1 1 2 2 PHE HE1 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1 7 . 1 1 2 2 PHE HE2 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1 8 . 1 1 2 2 PHE HD2 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1 9 . 1 1 3 3 PRO HA H 1 3.793 0.02 . 1 . . . . . . . . 5283 1 10 . 1 1 3 3 PRO HB2 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1 11 . 1 1 3 3 PRO HB3 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1 12 . 1 1 3 3 PRO HG2 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1 13 . 1 1 3 3 PRO HG3 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1 14 . 1 1 3 3 PRO HD2 H 1 2.935 0.02 . 2 . . . . . . . . 5283 1 15 . 1 1 3 3 PRO HD3 H 1 3.634 0.02 . 2 . . . . . . . . 5283 1 16 . 1 1 4 4 ARG H H 1 8.413 0.02 . 1 . . . . . . . . 5283 1 17 . 1 1 4 4 ARG HA H 1 3.914 0.02 . 1 . . . . . . . . 5283 1 18 . 1 1 4 4 ARG HB2 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1 19 . 1 1 4 4 ARG HB3 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1 20 . 1 1 4 4 ARG HG2 H 1 1.618 0.02 . 2 . . . . . . . . 5283 1 21 . 1 1 4 4 ARG HG3 H 1 1.740 0.02 . 2 . . . . . . . . 5283 1 22 . 1 1 4 4 ARG HD2 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1 23 . 1 1 4 4 ARG HD3 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1 24 . 1 1 4 4 ARG HE H 1 7.770 0.02 . 1 . . . . . . . . 5283 1 25 . 1 1 5 5 ILE H H 1 8.109 0.02 . 1 . . . . . . . . 5283 1 26 . 1 1 5 5 ILE HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 1 27 . 1 1 5 5 ILE HB H 1 1.944 0.02 . 1 . . . . . . . . 5283 1 28 . 1 1 5 5 ILE HG12 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 29 . 1 1 5 5 ILE HG13 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 30 . 1 1 5 5 ILE HD11 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 31 . 1 1 5 5 ILE HD12 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 32 . 1 1 5 5 ILE HD13 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 33 . 1 1 5 5 ILE HG21 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 34 . 1 1 5 5 ILE HG22 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 35 . 1 1 5 5 ILE HG23 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 36 . 1 1 6 6 TRP H H 1 8.083 0.02 . 1 . . . . . . . . 5283 1 37 . 1 1 6 6 TRP HA H 1 4.375 0.02 . 1 . . . . . . . . 5283 1 38 . 1 1 6 6 TRP HB2 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1 39 . 1 1 6 6 TRP HB3 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1 40 . 1 1 6 6 TRP HD1 H 1 7.318 0.02 . 1 . . . . . . . . 5283 1 41 . 1 1 6 6 TRP HE1 H 1 10.678 0.02 . 1 . . . . . . . . 5283 1 42 . 1 1 6 6 TRP HZ2 H 1 7.451 0.02 . 1 . . . . . . . . 5283 1 43 . 1 1 6 6 TRP HH2 H 1 7.033 0.02 . 1 . . . . . . . . 5283 1 44 . 1 1 6 6 TRP HZ3 H 1 6.863 0.02 . 1 . . . . . . . . 5283 1 45 . 1 1 6 6 TRP HE3 H 1 7.358 0.02 . 1 . . . . . . . . 5283 1 46 . 1 1 7 7 LEU H H 1 8.049 0.02 . 1 . . . . . . . . 5283 1 47 . 1 1 7 7 LEU HA H 1 3.924 0.02 . 1 . . . . . . . . 5283 1 48 . 1 1 7 7 LEU HB2 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1 49 . 1 1 7 7 LEU HB3 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1 50 . 1 1 7 7 LEU HG H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 51 . 1 1 7 7 LEU HD11 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 52 . 1 1 7 7 LEU HD12 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 53 . 1 1 7 7 LEU HD13 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 54 . 1 1 7 7 LEU HD21 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 55 . 1 1 7 7 LEU HD22 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 56 . 1 1 7 7 LEU HD23 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 1 58 . 1 1 8 8 HIS HA H 1 4.142 0.02 . 1 . . . . . . . . 5283 1 59 . 1 1 8 8 HIS HB2 H 1 3.269 0.02 . 2 . . . . . . . . 5283 1 60 . 1 1 8 8 HIS HB3 H 1 3.346 0.02 . 2 . . . . . . . . 5283 1 61 . 1 1 8 8 HIS HD2 H 1 7.035 0.02 . 1 . . . . . . . . 5283 1 62 . 1 1 8 8 HIS HE1 H 1 8.052 0.02 . 1 . . . . . . . . 5283 1 63 . 1 1 9 9 ASN H H 1 8.536 0.02 . 1 . . . . . . . . 5283 1 64 . 1 1 9 9 ASN HA H 1 4.395 0.02 . 1 . . . . . . . . 5283 1 65 . 1 1 9 9 ASN HB2 H 1 2.735 0.02 . 2 . . . . . . . . 5283 1 66 . 1 1 9 9 ASN HB3 H 1 2.909 0.02 . 2 . . . . . . . . 5283 1 67 . 1 1 9 9 ASN HD21 H 1 6.873 0.02 . 2 . . . . . . . . 5283 1 68 . 1 1 9 9 ASN HD22 H 1 7.649 0.02 . 2 . . . . . . . . 5283 1 69 . 1 1 10 10 LEU H H 1 8.238 0.02 . 1 . . . . . . . . 5283 1 70 . 1 1 10 10 LEU HA H 1 4.072 0.02 . 1 . . . . . . . . 5283 1 71 . 1 1 10 10 LEU HB2 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1 72 . 1 1 10 10 LEU HB3 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1 73 . 1 1 10 10 LEU HG H 1 1.296 0.02 . 1 . . . . . . . . 5283 1 74 . 1 1 10 10 LEU HD11 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 75 . 1 1 10 10 LEU HD12 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 76 . 1 1 10 10 LEU HD13 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 77 . 1 1 10 10 LEU HD21 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 78 . 1 1 10 10 LEU HD22 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 79 . 1 1 10 10 LEU HD23 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 80 . 1 1 11 11 GLY H H 1 8.609 0.02 . 1 . . . . . . . . 5283 1 81 . 1 1 11 11 GLY HA2 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1 82 . 1 1 11 11 GLY HA3 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1 83 . 1 1 12 12 GLN H H 1 8.396 0.02 . 1 . . . . . . . . 5283 1 84 . 1 1 12 12 GLN HA H 1 3.967 0.02 . 1 . . . . . . . . 5283 1 85 . 1 1 12 12 GLN HB2 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1 86 . 1 1 12 12 GLN HB3 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1 87 . 1 1 12 12 GLN HG2 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1 88 . 1 1 12 12 GLN HG3 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1 89 . 1 1 12 12 GLN HE21 H 1 7.003 0.02 . 2 . . . . . . . . 5283 1 90 . 1 1 12 12 GLN HE22 H 1 7.698 0.02 . 2 . . . . . . . . 5283 1 91 . 1 1 13 13 HIS H H 1 8.074 0.02 . 1 . . . . . . . . 5283 1 92 . 1 1 13 13 HIS HA H 1 4.475 0.02 . 1 . . . . . . . . 5283 1 93 . 1 1 13 13 HIS HB2 H 1 3.259 0.02 . 2 . . . . . . . . 5283 1 94 . 1 1 13 13 HIS HB3 H 1 3.371 0.02 . 2 . . . . . . . . 5283 1 95 . 1 1 13 13 HIS HD2 H 1 6.772 0.02 . 1 . . . . . . . . 5283 1 96 . 1 1 13 13 HIS HE1 H 1 8.005 0.02 . 1 . . . . . . . . 5283 1 97 . 1 1 14 14 ILE H H 1 8.592 0.02 . 1 . . . . . . . . 5283 1 98 . 1 1 14 14 ILE HA H 1 3.647 0.02 . 1 . . . . . . . . 5283 1 99 . 1 1 14 14 ILE HB H 1 2.079 0.02 . 1 . . . . . . . . 5283 1 100 . 1 1 14 14 ILE HG12 H 1 1.298 0.02 . 2 . . . . . . . . 5283 1 101 . 1 1 14 14 ILE HG13 H 1 1.220 0.02 . 2 . . . . . . . . 5283 1 102 . 1 1 14 14 ILE HD11 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 103 . 1 1 14 14 ILE HD12 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 104 . 1 1 14 14 ILE HD13 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 105 . 1 1 14 14 ILE HG21 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 106 . 1 1 14 14 ILE HG22 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 107 . 1 1 14 14 ILE HG23 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 108 . 1 1 15 15 TYR H H 1 8.594 0.02 . 1 . . . . . . . . 5283 1 109 . 1 1 15 15 TYR HA H 1 4.021 0.02 . 1 . . . . . . . . 5283 1 110 . 1 1 15 15 TYR HB2 H 1 3.045 0.02 . 2 . . . . . . . . 5283 1 111 . 1 1 15 15 TYR HB3 H 1 3.162 0.02 . 2 . . . . . . . . 5283 1 112 . 1 1 15 15 TYR HD1 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1 113 . 1 1 15 15 TYR HE1 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1 114 . 1 1 15 15 TYR HE2 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1 115 . 1 1 15 15 TYR HD2 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1 116 . 1 1 16 16 GLU H H 1 8.516 0.02 . 1 . . . . . . . . 5283 1 117 . 1 1 16 16 GLU HA H 1 3.858 0.02 . 1 . . . . . . . . 5283 1 118 . 1 1 16 16 GLU HB2 H 1 1.995 0.02 . 2 . . . . . . . . 5283 1 119 . 1 1 16 16 GLU HB3 H 1 2.116 0.02 . 2 . . . . . . . . 5283 1 120 . 1 1 16 16 GLU HG2 H 1 2.329 0.02 . 2 . . . . . . . . 5283 1 121 . 1 1 16 16 GLU HG3 H 1 2.504 0.02 . 2 . . . . . . . . 5283 1 122 . 1 1 17 17 THR H H 1 7.789 0.02 . 1 . . . . . . . . 5283 1 123 . 1 1 17 17 THR HA H 1 3.805 0.02 . 1 . . . . . . . . 5283 1 124 . 1 1 17 17 THR HB H 1 3.698 0.02 . 1 . . . . . . . . 5283 1 125 . 1 1 17 17 THR HG21 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 126 . 1 1 17 17 THR HG22 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 127 . 1 1 17 17 THR HG23 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 128 . 1 1 18 18 TYR H H 1 8.041 0.02 . 1 . . . . . . . . 5283 1 129 . 1 1 18 18 TYR HA H 1 3.669 0.02 . 1 . . . . . . . . 5283 1 130 . 1 1 18 18 TYR HB2 H 1 2.679 0.02 . 2 . . . . . . . . 5283 1 131 . 1 1 18 18 TYR HB3 H 1 3.121 0.02 . 2 . . . . . . . . 5283 1 132 . 1 1 18 18 TYR HD1 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1 133 . 1 1 18 18 TYR HE1 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1 134 . 1 1 18 18 TYR HE2 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1 135 . 1 1 18 18 TYR HD2 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1 136 . 1 1 19 19 GLY H H 1 7.725 0.02 . 1 . . . . . . . . 5283 1 137 . 1 1 19 19 GLY HA2 H 1 3.523 0.02 . 2 . . . . . . . . 5283 1 138 . 1 1 19 19 GLY HA3 H 1 3.795 0.02 . 2 . . . . . . . . 5283 1 stop_ save_ save_chemical_shift_tfe _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_tfe _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_tfe . 5283 2 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_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 PHE H H 1 7.840 0.02 . 1 . . . . . . . . 5283 2 2 . 1 1 2 2 PHE HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 2 3 . 1 1 2 2 PHE HB2 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2 4 . 1 1 2 2 PHE HB3 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2 5 . 1 1 2 2 PHE HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 6 . 1 1 2 2 PHE HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 7 . 1 1 3 3 PRO HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2 8 . 1 1 3 3 PRO HB2 H 1 2.370 0.02 . 2 . . . . . . . . 5283 2 9 . 1 1 3 3 PRO HB3 H 1 2.070 0.02 . 2 . . . . . . . . 5283 2 10 . 1 1 3 3 PRO HG2 H 1 1.920 0.02 . 2 . . . . . . . . 5283 2 11 . 1 1 3 3 PRO HG3 H 1 1.810 0.02 . 2 . . . . . . . . 5283 2 12 . 1 1 3 3 PRO HD2 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2 13 . 1 1 3 3 PRO HD3 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2 14 . 1 1 4 4 ARG H H 1 7.550 0.02 . 1 . . . . . . . . 5283 2 15 . 1 1 4 4 ARG HA H 1 4.100 0.02 . 1 . . . . . . . . 5283 2 16 . 1 1 4 4 ARG HB2 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2 17 . 1 1 4 4 ARG HB3 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2 18 . 1 1 4 4 ARG HG2 H 1 1.800 0.02 . 2 . . . . . . . . 5283 2 19 . 1 1 4 4 ARG HG3 H 1 1.700 0.02 . 2 . . . . . . . . 5283 2 20 . 1 1 4 4 ARG HD2 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2 21 . 1 1 4 4 ARG HD3 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2 22 . 1 1 4 4 ARG HE H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 23 . 1 1 5 5 ILE H H 1 7.640 0.02 . 1 . . . . . . . . 5283 2 24 . 1 1 5 5 ILE HA H 1 3.810 0.02 . 1 . . . . . . . . 5283 2 25 . 1 1 5 5 ILE HB H 1 0.970 0.02 . 1 . . . . . . . . 5283 2 26 . 1 1 5 5 ILE HG12 H 1 1.620 0.02 . 2 . . . . . . . . 5283 2 27 . 1 1 5 5 ILE HG13 H 1 1.980 0.02 . 2 . . . . . . . . 5283 2 28 . 1 1 5 5 ILE HD11 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 29 . 1 1 5 5 ILE HD12 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 30 . 1 1 5 5 ILE HD13 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 31 . 1 1 5 5 ILE HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 32 . 1 1 5 5 ILE HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 33 . 1 1 5 5 ILE HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 34 . 1 1 6 6 TRP H H 1 8.200 0.02 . 1 . . . . . . . . 5283 2 35 . 1 1 6 6 TRP HA H 1 4.340 0.02 . 1 . . . . . . . . 5283 2 36 . 1 1 6 6 TRP HB2 H 1 3.320 0.02 . 2 . . . . . . . . 5283 2 37 . 1 1 6 6 TRP HB3 H 1 3.110 0.02 . 2 . . . . . . . . 5283 2 38 . 1 1 6 6 TRP HD1 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2 39 . 1 1 6 6 TRP HE1 H 1 9.590 0.02 . 1 . . . . . . . . 5283 2 40 . 1 1 6 6 TRP HZ2 H 1 7.420 0.02 . 1 . . . . . . . . 5283 2 41 . 1 1 6 6 TRP HH2 H 1 7.200 0.02 . 1 . . . . . . . . 5283 2 42 . 1 1 6 6 TRP HZ3 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2 43 . 1 1 6 6 TRP HE3 H 1 7.530 0.02 . 1 . . . . . . . . 5283 2 44 . 1 1 7 7 LEU H H 1 8.440 0.02 . 1 . . . . . . . . 5283 2 45 . 1 1 7 7 LEU HA H 1 4.080 0.02 . 1 . . . . . . . . 5283 2 46 . 1 1 7 7 LEU HB2 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2 47 . 1 1 7 7 LEU HB3 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2 48 . 1 1 7 7 LEU HG H 1 1.630 0.02 . 1 . . . . . . . . 5283 2 49 . 1 1 7 7 LEU HD11 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 50 . 1 1 7 7 LEU HD12 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 51 . 1 1 7 7 LEU HD13 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 52 . 1 1 7 7 LEU HD21 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 53 . 1 1 7 7 LEU HD22 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 54 . 1 1 7 7 LEU HD23 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 55 . 1 1 8 8 HIS H H 1 8.170 0.02 . 1 . . . . . . . . 5283 2 56 . 1 1 8 8 HIS HA H 1 4.310 0.02 . 1 . . . . . . . . 5283 2 57 . 1 1 8 8 HIS HB2 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2 58 . 1 1 8 8 HIS HB3 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2 59 . 1 1 8 8 HIS HD2 H 1 7.340 0.02 . 1 . . . . . . . . 5283 2 60 . 1 1 8 8 HIS HE1 H 1 8.540 0.02 . 1 . . . . . . . . 5283 2 61 . 1 1 9 9 ASN H H 1 8.380 0.02 . 1 . . . . . . . . 5283 2 62 . 1 1 9 9 ASN HA H 1 4.480 0.02 . 1 . . . . . . . . 5283 2 63 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 2 64 . 1 1 9 9 ASN HB3 H 1 2.800 0.02 . 2 . . . . . . . . 5283 2 65 . 1 1 9 9 ASN HD21 H 1 7.290 0.02 . 2 . . . . . . . . 5283 2 66 . 1 1 9 9 ASN HD22 H 1 6.650 0.02 . 2 . . . . . . . . 5283 2 67 . 1 1 10 10 LEU H H 1 8.310 0.02 . 1 . . . . . . . . 5283 2 68 . 1 1 10 10 LEU HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 2 69 . 1 1 10 10 LEU HB2 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2 70 . 1 1 10 10 LEU HB3 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2 71 . 1 1 10 10 LEU HG H 1 1.320 0.02 . 1 . . . . . . . . 5283 2 72 . 1 1 10 10 LEU HD11 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 73 . 1 1 10 10 LEU HD12 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 74 . 1 1 10 10 LEU HD13 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 75 . 1 1 10 10 LEU HD21 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 76 . 1 1 10 10 LEU HD22 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 77 . 1 1 10 10 LEU HD23 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 78 . 1 1 11 11 GLY H H 1 8.420 0.02 . 1 . . . . . . . . 5283 2 79 . 1 1 11 11 GLY HA2 H 1 3.850 0.02 . 2 . . . . . . . . 5283 2 80 . 1 1 11 11 GLY HA3 H 1 3.740 0.02 . 2 . . . . . . . . 5283 2 81 . 1 1 12 12 GLN H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2 82 . 1 1 12 12 GLN HA H 1 4.090 0.02 . 1 . . . . . . . . 5283 2 83 . 1 1 12 12 GLN HB2 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2 84 . 1 1 12 12 GLN HB3 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2 85 . 1 1 12 12 GLN HG2 H 1 2.340 0.02 . 2 . . . . . . . . 5283 2 86 . 1 1 12 12 GLN HG3 H 1 2.280 0.02 . 2 . . . . . . . . 5283 2 87 . 1 1 12 12 GLN HE21 H 1 7.260 0.02 . 2 . . . . . . . . 5283 2 88 . 1 1 12 12 GLN HE22 H 1 6.670 0.02 . 2 . . . . . . . . 5283 2 89 . 1 1 13 13 HIS H H 1 8.070 0.02 . 1 . . . . . . . . 5283 2 90 . 1 1 13 13 HIS HA H 1 4.420 0.02 . 1 . . . . . . . . 5283 2 91 . 1 1 13 13 HIS HB2 H 1 3.440 0.02 . 2 . . . . . . . . 5283 2 92 . 1 1 13 13 HIS HB3 H 1 3.350 0.02 . 2 . . . . . . . . 5283 2 93 . 1 1 13 13 HIS HD2 H 1 7.180 0.02 . 1 . . . . . . . . 5283 2 94 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 2 95 . 1 1 14 14 ILE H H 1 8.580 0.02 . 1 . . . . . . . . 5283 2 96 . 1 1 14 14 ILE HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2 97 . 1 1 14 14 ILE HB H 1 0.950 0.02 . 1 . . . . . . . . 5283 2 98 . 1 1 14 14 ILE HG12 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2 99 . 1 1 14 14 ILE HG13 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2 100 . 1 1 14 14 ILE HD11 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 101 . 1 1 14 14 ILE HD12 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 102 . 1 1 14 14 ILE HD13 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 103 . 1 1 14 14 ILE HG21 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 104 . 1 1 14 14 ILE HG22 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 105 . 1 1 14 14 ILE HG23 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 106 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 2 107 . 1 1 15 15 TYR HA H 1 4.220 0.02 . 1 . . . . . . . . 5283 2 108 . 1 1 15 15 TYR HB2 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2 109 . 1 1 15 15 TYR HB3 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2 110 . 1 1 15 15 TYR HD1 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2 111 . 1 1 15 15 TYR HE1 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2 112 . 1 1 15 15 TYR HE2 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2 113 . 1 1 15 15 TYR HD2 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2 114 . 1 1 16 16 GLU H H 1 8.280 0.02 . 1 . . . . . . . . 5283 2 115 . 1 1 16 16 GLU HA H 1 4.030 0.02 . 1 . . . . . . . . 5283 2 116 . 1 1 16 16 GLU HB2 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2 117 . 1 1 16 16 GLU HB3 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2 118 . 1 1 16 16 GLU HG2 H 1 2.560 0.02 . 2 . . . . . . . . 5283 2 119 . 1 1 16 16 GLU HG3 H 1 2.690 0.02 . 2 . . . . . . . . 5283 2 120 . 1 1 17 17 THR H H 1 7.750 0.02 . 1 . . . . . . . . 5283 2 121 . 1 1 17 17 THR HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 2 122 . 1 1 17 17 THR HB H 1 3.990 0.02 . 1 . . . . . . . . 5283 2 123 . 1 1 17 17 THR HG21 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 124 . 1 1 17 17 THR HG22 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 125 . 1 1 17 17 THR HG23 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 126 . 1 1 18 18 TYR H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2 127 . 1 1 18 18 TYR HA H 1 4.590 0.02 . 1 . . . . . . . . 5283 2 128 . 1 1 18 18 TYR HB2 H 1 3.200 0.02 . 2 . . . . . . . . 5283 2 129 . 1 1 18 18 TYR HB3 H 1 2.840 0.02 . 2 . . . . . . . . 5283 2 130 . 1 1 18 18 TYR HD1 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2 131 . 1 1 18 18 TYR HE1 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2 132 . 1 1 18 18 TYR HE2 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2 133 . 1 1 18 18 TYR HD2 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2 134 . 1 1 19 19 GLY H H 1 7.970 0.02 . 1 . . . . . . . . 5283 2 135 . 1 1 19 19 GLY HA2 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2 136 . 1 1 19 19 GLY HA3 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2 137 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 2 138 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 2 stop_ save_ save_chemical_shift_meohcf _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_meohcf _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_meohcf . 5283 3 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_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 PHE H H 1 8.090 0.02 . 1 . . . . . . . . 5283 3 2 . 1 1 2 2 PHE HA H 1 4.530 0.02 . 1 . . . . . . . . 5283 3 3 . 1 1 2 2 PHE HB2 H 1 3.040 0.02 . 2 . . . . . . . . 5283 3 4 . 1 1 2 2 PHE HB3 H 1 2.920 0.02 . 2 . . . . . . . . 5283 3 5 . 1 1 2 2 PHE HD1 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3 6 . 1 1 2 2 PHE HE1 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3 7 . 1 1 2 2 PHE HE2 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3 8 . 1 1 2 2 PHE HD2 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3 9 . 1 1 3 3 PRO HA H 1 4.270 0.02 . 1 . . . . . . . . 5283 3 10 . 1 1 3 3 PRO HB2 H 1 2.380 0.02 . 2 . . . . . . . . 5283 3 11 . 1 1 3 3 PRO HB3 H 1 1.910 0.02 . 2 . . . . . . . . 5283 3 12 . 1 1 3 3 PRO HG2 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3 13 . 1 1 3 3 PRO HG3 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3 14 . 1 1 3 3 PRO HD2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3 15 . 1 1 3 3 PRO HD3 H 1 3.240 0.02 . 2 . . . . . . . . 5283 3 16 . 1 1 4 4 ARG H H 1 8.030 0.02 . 1 . . . . . . . . 5283 3 17 . 1 1 4 4 ARG HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 3 18 . 1 1 4 4 ARG HB2 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3 19 . 1 1 4 4 ARG HB3 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3 20 . 1 1 4 4 ARG HG2 H 1 1.780 0.02 . 2 . . . . . . . . 5283 3 21 . 1 1 4 4 ARG HG3 H 1 1.670 0.02 . 2 . . . . . . . . 5283 3 22 . 1 1 4 4 ARG HD2 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3 23 . 1 1 4 4 ARG HD3 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3 24 . 1 1 4 4 ARG HE H 1 7.810 0.02 . 1 . . . . . . . . 5283 3 25 . 1 1 5 5 ILE H H 1 7.750 0.02 . 1 . . . . . . . . 5283 3 26 . 1 1 5 5 ILE HA H 1 3.680 0.02 . 1 . . . . . . . . 5283 3 27 . 1 1 5 5 ILE HB H 1 2.010 0.02 . 1 . . . . . . . . 5283 3 28 . 1 1 5 5 ILE HG12 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3 29 . 1 1 5 5 ILE HG13 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3 30 . 1 1 5 5 ILE HD11 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 31 . 1 1 5 5 ILE HD12 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 32 . 1 1 5 5 ILE HD13 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 33 . 1 1 5 5 ILE HG21 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 34 . 1 1 5 5 ILE HG22 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 35 . 1 1 5 5 ILE HG23 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 36 . 1 1 6 6 TRP H H 1 8.170 0.02 . 1 . . . . . . . . 5283 3 37 . 1 1 6 6 TRP HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3 38 . 1 1 6 6 TRP HB2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3 39 . 1 1 6 6 TRP HB3 H 1 3.230 0.02 . 2 . . . . . . . . 5283 3 40 . 1 1 6 6 TRP HD1 H 1 7.160 0.02 . 1 . . . . . . . . 5283 3 41 . 1 1 6 6 TRP HE1 H 1 10.170 0.02 . 1 . . . . . . . . 5283 3 42 . 1 1 6 6 TRP HZ2 H 1 7.050 0.02 . 1 . . . . . . . . 5283 3 43 . 1 1 6 6 TRP HH2 H 1 7.110 0.02 . 1 . . . . . . . . 5283 3 44 . 1 1 6 6 TRP HZ3 H 1 7.370 0.02 . 1 . . . . . . . . 5283 3 45 . 1 1 6 6 TRP HE3 H 1 7.540 0.02 . 1 . . . . . . . . 5283 3 46 . 1 1 7 7 LEU H H 1 8.320 0.02 . 1 . . . . . . . . 5283 3 47 . 1 1 7 7 LEU HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 3 48 . 1 1 7 7 LEU HB2 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3 49 . 1 1 7 7 LEU HB3 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3 50 . 1 1 7 7 LEU HG H 1 1.170 0.02 . 1 . . . . . . . . 5283 3 51 . 1 1 7 7 LEU HD11 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 52 . 1 1 7 7 LEU HD12 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 53 . 1 1 7 7 LEU HD13 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 54 . 1 1 7 7 LEU HD21 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 55 . 1 1 7 7 LEU HD22 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 56 . 1 1 7 7 LEU HD23 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 3 58 . 1 1 8 8 HIS HA H 1 4.210 0.02 . 1 . . . . . . . . 5283 3 59 . 1 1 8 8 HIS HB2 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3 60 . 1 1 8 8 HIS HB3 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3 61 . 1 1 8 8 HIS HD2 H 1 7.290 0.02 . 1 . . . . . . . . 5283 3 62 . 1 1 8 8 HIS HE1 H 1 8.460 0.02 . 1 . . . . . . . . 5283 3 63 . 1 1 9 9 ASN H H 1 8.570 0.02 . 1 . . . . . . . . 5283 3 64 . 1 1 9 9 ASN HA H 1 4.400 0.02 . 1 . . . . . . . . 5283 3 65 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 3 66 . 1 1 9 9 ASN HB3 H 1 2.780 0.02 . 2 . . . . . . . . 5283 3 67 . 1 1 9 9 ASN HD21 H 1 7.430 0.02 . 2 . . . . . . . . 5283 3 68 . 1 1 9 9 ASN HD22 H 1 6.640 0.02 . 2 . . . . . . . . 5283 3 69 . 1 1 10 10 LEU H H 1 8.500 0.02 . 1 . . . . . . . . 5283 3 70 . 1 1 10 10 LEU HA H 1 4.000 0.02 . 1 . . . . . . . . 5283 3 71 . 1 1 10 10 LEU HB2 H 1 1.430 0.02 . 2 . . . . . . . . 5283 3 72 . 1 1 10 10 LEU HB3 H 1 1.770 0.02 . 2 . . . . . . . . 5283 3 73 . 1 1 10 10 LEU HG H 1 1.560 0.02 . 1 . . . . . . . . 5283 3 74 . 1 1 10 10 LEU HD11 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 75 . 1 1 10 10 LEU HD12 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 76 . 1 1 10 10 LEU HD13 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 77 . 1 1 10 10 LEU HD21 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 78 . 1 1 10 10 LEU HD22 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 79 . 1 1 10 10 LEU HD23 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 80 . 1 1 11 11 GLY H H 1 8.520 0.02 . 1 . . . . . . . . 5283 3 81 . 1 1 11 11 GLY HA2 H 1 3.810 0.02 . 2 . . . . . . . . 5283 3 82 . 1 1 11 11 GLY HA3 H 1 3.770 0.02 . 2 . . . . . . . . 5283 3 83 . 1 1 12 12 GLN H H 1 8.450 0.02 . 1 . . . . . . . . 5283 3 84 . 1 1 12 12 GLN HA H 1 3.990 0.02 . 1 . . . . . . . . 5283 3 85 . 1 1 12 12 GLN HB2 H 1 2.110 0.02 . 2 . . . . . . . . 5283 3 86 . 1 1 12 12 GLN HB3 H 1 1.990 0.02 . 2 . . . . . . . . 5283 3 87 . 1 1 12 12 GLN HG2 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3 88 . 1 1 12 12 GLN HG3 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3 89 . 1 1 12 12 GLN HE21 H 1 7.150 0.02 . 2 . . . . . . . . 5283 3 90 . 1 1 12 12 GLN HE22 H 1 6.420 0.02 . 2 . . . . . . . . 5283 3 91 . 1 1 13 13 HIS H H 1 8.060 0.02 . 1 . . . . . . . . 5283 3 92 . 1 1 13 13 HIS HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3 93 . 1 1 13 13 HIS HB2 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3 94 . 1 1 13 13 HIS HB3 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3 95 . 1 1 13 13 HIS HD2 H 1 7.270 0.02 . 1 . . . . . . . . 5283 3 96 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 3 97 . 1 1 14 14 ILE H H 1 8.510 0.02 . 1 . . . . . . . . 5283 3 98 . 1 1 14 14 ILE HA H 1 3.690 0.02 . 1 . . . . . . . . 5283 3 99 . 1 1 14 14 ILE HB H 1 2.060 0.02 . 1 . . . . . . . . 5283 3 100 . 1 1 14 14 ILE HG12 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3 101 . 1 1 14 14 ILE HG13 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3 102 . 1 1 14 14 ILE HD11 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 103 . 1 1 14 14 ILE HD12 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 104 . 1 1 14 14 ILE HD13 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 105 . 1 1 14 14 ILE HG21 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 106 . 1 1 14 14 ILE HG22 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 107 . 1 1 14 14 ILE HG23 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 108 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 3 109 . 1 1 15 15 TYR HA H 1 4.110 0.02 . 1 . . . . . . . . 5283 3 110 . 1 1 15 15 TYR HB2 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3 111 . 1 1 15 15 TYR HB3 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3 112 . 1 1 15 15 TYR HD1 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3 113 . 1 1 15 15 TYR HE1 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3 114 . 1 1 15 15 TYR HE2 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3 115 . 1 1 15 15 TYR HD2 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3 116 . 1 1 16 16 GLU H H 1 8.230 0.02 . 1 . . . . . . . . 5283 3 117 . 1 1 16 16 GLU HA H 1 3.880 0.02 . 1 . . . . . . . . 5283 3 118 . 1 1 16 16 GLU HB2 H 1 2.230 0.02 . 2 . . . . . . . . 5283 3 119 . 1 1 16 16 GLU HB3 H 1 2.140 0.02 . 2 . . . . . . . . 5283 3 120 . 1 1 16 16 GLU HG2 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3 121 . 1 1 16 16 GLU HG3 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3 122 . 1 1 17 17 THR H H 1 7.630 0.02 . 1 . . . . . . . . 5283 3 123 . 1 1 17 17 THR HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 3 124 . 1 1 17 17 THR HB H 1 4.090 0.02 . 1 . . . . . . . . 5283 3 125 . 1 1 17 17 THR HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 126 . 1 1 17 17 THR HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 127 . 1 1 17 17 THR HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 128 . 1 1 18 18 TYR H H 1 7.490 0.02 . 1 . . . . . . . . 5283 3 129 . 1 1 18 18 TYR HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 3 130 . 1 1 18 18 TYR HB2 H 1 2.730 0.02 . 2 . . . . . . . . 5283 3 131 . 1 1 18 18 TYR HB3 H 1 3.250 0.02 . 2 . . . . . . . . 5283 3 132 . 1 1 18 18 TYR HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3 133 . 1 1 18 18 TYR HE1 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3 134 . 1 1 18 18 TYR HE2 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3 135 . 1 1 18 18 TYR HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3 136 . 1 1 19 19 GLY H H 1 7.740 0.02 . 1 . . . . . . . . 5283 3 137 . 1 1 19 19 GLY HA2 H 1 3.910 0.02 . 2 . . . . . . . . 5283 3 138 . 1 1 19 19 GLY HA3 H 1 3.870 0.02 . 2 . . . . . . . . 5283 3 139 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 3 140 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 3 stop_ save_