data_6775 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6775 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Investigation of bombinin H4 in DPC micelles' 'Structure analysis' . 6775 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'NMR structure' 6775 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6775 _Entry.Title ; 1H and Calpha assignments for bombinin H4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-15 _Entry.Accession_date 2005-08-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Klaus Zangger . . . 6775 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6775 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 6775 '1H chemical shifts' 92 6775 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 3 . . 2008-09-23 2005-08-15 update BMRB 'complete entry citation' 6775 2 . . 2008-07-01 2005-08-15 update BMRB 'update entry citation' 6775 1 . . 2007-03-27 2005-08-15 original author 'original release' 6775 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AP8 'BMRB Entry Tracking System' 6775 . 6774 'all natural amino acid' 6775 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6775 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18586045 _Citation.Full_citation . _Citation.Title 'Structures of the glycine-rich diastereomeric peptides bombinin H2 and H4' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon. _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 2 _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 246 _Citation.Page_last 254 _Citation.Year 2008 _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 Klaus Zangger . . . 6775 1 2 Ruth Gossler R. . . 6775 1 3 Leila Khatai . . . 6775 1 4 Karl Lohner K. . . 6775 1 5 Alexander Jilek . . . 6775 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6775 _Assembly.ID 1 _Assembly.Name 'Bombinin H4' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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_ _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 'Bombinin H4' 1 $Bombinin_H4 . . yes native no no . . . 6775 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bombinin_H4 _Entity.Sf_category entity _Entity.Sf_framecode Bombinin_H4 _Entity.Entry_ID 6775 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bombinin H4' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details 'Contains D-Ile at position 2; all other residues are L amino acids.' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IXGPVLGLVGSALGGLLKKI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.DB_query_revised_last_date 2015-01-28 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 1 no PDB 2AP8 . "Solution Structure Of Bombinin H4 In Dpc Micelles" . . . . . 100.00 20 100.00 100.00 6.07e-01 . . . . 6775 1 2 no SP P82284 . "RecName: Full=Bombinin-H4 [Bombina variegata]" . . . . . 90.00 21 100.00 100.00 1.66e+00 . . . . 6775 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 . ILE . 6775 1 2 . DIL . 6775 1 3 . GLY . 6775 1 4 . PRO . 6775 1 5 . VAL . 6775 1 6 . LEU . 6775 1 7 . GLY . 6775 1 8 . LEU . 6775 1 9 . VAL . 6775 1 10 . GLY . 6775 1 11 . SER . 6775 1 12 . ALA . 6775 1 13 . LEU . 6775 1 14 . GLY . 6775 1 15 . GLY . 6775 1 16 . LEU . 6775 1 17 . LEU . 6775 1 18 . LYS . 6775 1 19 . LYS . 6775 1 20 . ILE . 6775 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 . ILE 1 1 6775 1 . DIL 2 2 6775 1 . GLY 3 3 6775 1 . PRO 4 4 6775 1 . VAL 5 5 6775 1 . LEU 6 6 6775 1 . GLY 7 7 6775 1 . LEU 8 8 6775 1 . VAL 9 9 6775 1 . GLY 10 10 6775 1 . SER 11 11 6775 1 . ALA 12 12 6775 1 . LEU 13 13 6775 1 . GLY 14 14 6775 1 . GLY 15 15 6775 1 . LEU 16 16 6775 1 . LEU 17 17 6775 1 . LYS 18 18 6775 1 . LYS 19 19 6775 1 . ILE 20 20 6775 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 6775 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Bombinin_H4 . 8348 organism no . 'European frog' . . Eukaryota Metazoa Bombina variegata . . . . . . . . . . . . . . . . . . . . . 6775 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 6775 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Bombinin_H4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6775 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DIL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DIL _Chem_comp.Entry_ID 6775 _Chem_comp.ID DIL _Chem_comp.Provenance . _Chem_comp.Name D-ISOLEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DIL _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 . _Chem_comp.One_letter_code I _Chem_comp.Three_letter_code DIL _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1CWZ _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 Wed Oct 19 15:45:41 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 AGPKZVBTJJNPAG-RFZPGFLSSA-N InChIKey InChI 1.03 6775 DIL CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6775 DIL CC[C@@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6775 DIL CC[C@@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6775 DIL CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.341 6775 DIL InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 InChI InChI 1.03 6775 DIL O=C(O)C(N)C(C)CC SMILES ACDLabs 10.04 6775 DIL 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 '(2R,3R)-2-amino-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6775 DIL D-isoleucine 'SYSTEMATIC NAME' ACDLabs 10.04 6775 DIL 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 . . . . 1.775 . -1.478 . 2.132 . 1.940 0.328 -0.357 1 . 6775 DIL CA . CA . . C . . R 0 . . . . no no . . . . 2.254 . -1.058 . 3.487 . 0.483 0.516 -0.363 2 . 6775 DIL C . C . . C . . N 0 . . . . no no . . . . 3.048 . 0.298 . 3.542 . -0.089 -0.038 -1.642 3 . 6775 DIL O . O . . O . . N 0 . . . . no no . . . . 3.941 . 0.419 . 4.387 . 0.451 -0.967 -2.193 4 . 6775 DIL CB . CB . . C . . R 0 . . . . no no . . . . 1.096 . -1.189 . 4.544 . -0.130 -0.217 0.830 5 . 6775 DIL CG1 . CG1 . . C . . N 0 . . . . no no . . . . 1.641 . -1.335 . 5.996 . 0.450 0.345 2.128 6 . 6775 DIL CG2 . CG2 . . C . . N 0 . . . . no no . . . . 0.017 . -0.075 . 4.461 . -1.648 -0.021 0.823 7 . 6775 DIL CD1 . CD1 . . C . . N 0 . . . . no no . . . . 0.633 . -1.842 . 7.040 . -0.163 -0.388 3.322 8 . 6775 DIL OXT . OXT . . O . . N 0 . . . . no yes . . . . 2.733 . 1.287 . 2.681 . -1.199 0.500 -2.169 9 . 6775 DIL H . H . . H . . N 0 . . . . no no . . . . 0.786 . -1.407 . 1.870 . 2.289 0.737 -1.211 10 . 6775 DIL H2 . H2 . . H . . N 0 . . . . no yes . . . . 2.559 . -1.507 . 1.480 . 2.104 -0.665 -0.423 11 . 6775 DIL HA . HA . . H . . N 0 . . . . no no . . . . 2.997 . -1.827 . 3.774 . 0.254 1.579 -0.293 12 . 6775 DIL HB . HB . . H . . N 0 . . . . no no . . . . 0.574 . -2.143 . 4.327 . 0.098 -1.280 0.760 13 . 6775 DIL HG12 . HG12 . . H . . N 0 . . . . no no . . . . 2.069 . -0.375 . 6.342 . 0.221 1.408 2.198 14 . 6775 DIL HG13 . HG13 . . H . . N 0 . . . . no no . . . . 2.492 . -2.041 . 5.999 . 1.531 0.205 2.133 15 . 6775 DIL HG21 . HG21 . . H . . N 0 . . . . no no . . . . -0.344 . 0.078 . 3.431 . -1.877 1.041 0.893 16 . 6775 DIL HG22 . HG22 . . H . . N 0 . . . . no no . . . . 0.400 . 0.900 . 4.815 . -2.062 -0.422 -0.101 17 . 6775 DIL HG23 . HG23 . . H . . N 0 . . . . no no . . . . -0.873 . -0.317 . 5.071 . -2.085 -0.544 1.674 18 . 6775 DIL HD11 . HD11 . . H . . N 0 . . . . no no . . . . -0.204 . -1.136 . 7.186 . 0.250 0.012 4.247 19 . 6775 DIL HD12 . HD12 . . H . . N 0 . . . . no no . . . . 1.117 . -1.978 . 8.025 . -1.244 -0.248 3.318 20 . 6775 DIL HD13 . HD13 . . H . . N 0 . . . . no no . . . . 0.201 . -2.818 . 6.750 . 0.065 -1.451 3.252 21 . 6775 DIL HXT . HXT . . H . . N 0 . . . . no yes . . . . 3.212 . 2.106 . 2.714 . -1.567 0.144 -2.990 22 . 6775 DIL 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 CA no N 1 . 6775 DIL 2 . SING N H no N 2 . 6775 DIL 3 . SING N H2 no N 3 . 6775 DIL 4 . SING CA C no N 4 . 6775 DIL 5 . SING CA CB no N 5 . 6775 DIL 6 . SING CA HA no N 6 . 6775 DIL 7 . DOUB C O no N 7 . 6775 DIL 8 . SING C OXT no N 8 . 6775 DIL 9 . SING CB CG1 no N 9 . 6775 DIL 10 . SING CB CG2 no N 10 . 6775 DIL 11 . SING CB HB no N 11 . 6775 DIL 12 . SING CG1 CD1 no N 12 . 6775 DIL 13 . SING CG1 HG12 no N 13 . 6775 DIL 14 . SING CG1 HG13 no N 14 . 6775 DIL 15 . SING CG2 HG21 no N 15 . 6775 DIL 16 . SING CG2 HG22 no N 16 . 6775 DIL 17 . SING CG2 HG23 no N 17 . 6775 DIL 18 . SING CD1 HD11 no N 18 . 6775 DIL 19 . SING CD1 HD12 no N 19 . 6775 DIL 20 . SING CD1 HD13 no N 20 . 6775 DIL 21 . SING OXT HXT no N 21 . 6775 DIL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6775 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Bombinin H4 in DPC micelles' _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 'Bombinin H4' . . . 1 $Bombinin_H4 . protein 3 . . mM . . . . 6775 1 2 'Dodecylphosphocholine (DPC)' . . . . . . lipid 100 . . mM . . . . 6775 1 3 KPi . . . . . . buffer 50 . . mM . . . . 6775 1 4 NaN3 . . . . . . 'antimicrobial agent' 0.02 . . % . . . . 6775 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6775 _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 pH 5.0 0.2 pH 6775 1 temperature 298 1 K 6775 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_INOVA_600 _NMR_spectrometer.Entry_ID 6775 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6775 _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 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Varian_INOVA_600 . . . . . . . . . . . . . . . . 6775 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Varian_INOVA_600 . . . . . . . . . . . . . . . . 6775 1 3 1H13C_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Varian_INOVA_600 . . . . . . . . . . . . . . . . 6775 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6775 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to DSS' 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 C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6775 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6775 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6775 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_1 isotropic 6775 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 1 1 ILE HA H 1 4.121 0.02 . 1 . . . . 1 ILE HA . 6775 1 2 . 1 1 1 1 ILE HB H 1 1.925 0.02 . 1 . . . . 1 ILE HB . 6775 1 3 . 1 1 1 1 ILE HG12 H 1 1.448 0.02 . 9 . . . . 1 ILE HG11 . 6775 1 4 . 1 1 1 1 ILE CA C 13 62.092 0.02 . 1 . . . . 1 ILE CA . 6775 1 5 . 1 1 2 2 DIL H H 1 8.632 0.02 . 1 . . . . 2 ILE HN . 6775 1 6 . 1 1 2 2 DIL HA H 1 4.300 0.02 . 1 . . . . 2 ILE HA . 6775 1 7 . 1 1 2 2 DIL HB H 1 1.975 0.02 . 1 . . . . 2 ILE HB . 6775 1 8 . 1 1 2 2 DIL HG12 H 1 1.195 0.02 . 9 . . . . 2 ILE HG11 . 6775 1 9 . 1 1 2 2 DIL HD11 H 1 0.878 0.02 . 1 . . . . 2 ILE HD11 . 6775 1 10 . 1 1 2 2 DIL HD12 H 1 0.878 0.02 . 1 . . . . 2 ILE HD11 . 6775 1 11 . 1 1 2 2 DIL HD13 H 1 0.878 0.02 . 1 . . . . 2 ILE HD11 . 6775 1 12 . 1 1 2 2 DIL CA C 13 60.999 0.02 . 1 . . . . 2 ILE CA . 6775 1 13 . 1 1 3 3 GLY H H 1 8.421 0.02 . 1 . . . . 3 GLY HN . 6775 1 14 . 1 1 3 3 GLY HA2 H 1 4.103 0.02 . 2 . . . . 3 GLY HA1 . 6775 1 15 . 1 1 3 3 GLY CA C 13 45.388 0.02 . 1 . . . . 3 GLY CA . 6775 1 16 . 1 1 4 4 PRO HA H 1 4.492 0.02 . 1 . . . . 4 PRO HA . 6775 1 17 . 1 1 4 4 PRO HB2 H 1 2.225 0.02 . 2 . . . . 4 PRO HB1 . 6775 1 18 . 1 1 4 4 PRO HG2 H 1 1.976 0.02 . 2 . . . . 4 PRO HG1 . 6775 1 19 . 1 1 4 4 PRO HD2 H 1 3.648 0.02 . 2 . . . . 4 PRO HD1 . 6775 1 20 . 1 1 4 4 PRO CA C 13 64.364 0.02 . 1 . . . . 4 PRO CA . 6775 1 21 . 1 1 5 5 VAL H H 1 8.462 0.02 . 1 . . . . 5 VAL HN . 6775 1 22 . 1 1 5 5 VAL HA H 1 3.877 0.02 . 1 . . . . 5 VAL HA . 6775 1 23 . 1 1 5 5 VAL HB H 1 2.226 0.02 . 1 . . . . 5 VAL HB . 6775 1 24 . 1 1 5 5 VAL HG11 H 1 0.983 0.02 . 4 . . . . 5 VAL HG11 . 6775 1 25 . 1 1 5 5 VAL HG12 H 1 0.983 0.02 . 4 . . . . 5 VAL HG11 . 6775 1 26 . 1 1 5 5 VAL HG13 H 1 0.983 0.02 . 4 . . . . 5 VAL HG11 . 6775 1 27 . 1 1 5 5 VAL CA C 13 65.509 0.02 . 1 . . . . 5 VAL CA . 6775 1 28 . 1 1 6 6 LEU H H 1 8.309 0.02 . 1 . . . . 6 LEU HN . 6775 1 29 . 1 1 6 6 LEU HA H 1 3.994 0.02 . 1 . . . . 6 LEU HA . 6775 1 30 . 1 1 6 6 LEU HB2 H 1 2.004 0.02 . 2 . . . . 6 LEU HB1 . 6775 1 31 . 1 1 6 6 LEU HG H 1 1.638 0.02 . 1 . . . . 6 LEU HG . 6775 1 32 . 1 1 6 6 LEU HD11 H 1 0.909 0.02 . 4 . . . . 6 LEU HD11 . 6775 1 33 . 1 1 6 6 LEU HD12 H 1 0.909 0.02 . 4 . . . . 6 LEU HD11 . 6775 1 34 . 1 1 6 6 LEU HD13 H 1 0.909 0.02 . 4 . . . . 6 LEU HD11 . 6775 1 35 . 1 1 7 7 GLY H H 1 8.221 0.02 . 1 . . . . 7 GLY HN . 6775 1 36 . 1 1 7 7 GLY HA2 H 1 3.854 0.02 . 2 . . . . 7 GLY HA1 . 6775 1 37 . 1 1 7 7 GLY CA C 13 46.910 0.02 . 1 . . . . 7 GLY CA . 6775 1 38 . 1 1 8 8 LEU H H 1 7.666 0.02 . 1 . . . . 8 LEU HN . 6775 1 39 . 1 1 8 8 LEU HA H 1 4.220 0.02 . 1 . . . . 8 LEU HA . 6775 1 40 . 1 1 8 8 LEU HB2 H 1 1.819 0.02 . 2 . . . . 8 LEU HB1 . 6775 1 41 . 1 1 8 8 LEU HG H 1 1.701 0.02 . 1 . . . . 8 LEU HG . 6775 1 42 . 1 1 8 8 LEU CA C 13 57.725 0.02 . 1 . . . . 8 LEU CA . 6775 1 43 . 1 1 9 9 VAL H H 1 8.101 0.02 . 1 . . . . 9 VAL HN . 6775 1 44 . 1 1 9 9 VAL HA H 1 3.650 0.02 . 1 . . . . 9 VAL HA . 6775 1 45 . 1 1 9 9 VAL HB H 1 2.229 0.02 . 1 . . . . 9 VAL HB . 6775 1 46 . 1 1 9 9 VAL HG11 H 1 1.004 0.02 . 4 . . . . 9 VAL HG11 . 6775 1 47 . 1 1 9 9 VAL HG12 H 1 1.004 0.02 . 4 . . . . 9 VAL HG11 . 6775 1 48 . 1 1 9 9 VAL HG13 H 1 1.004 0.02 . 4 . . . . 9 VAL HG11 . 6775 1 49 . 1 1 9 9 VAL CA C 13 66.168 0.02 . 1 . . . . 9 VAL CA . 6775 1 50 . 1 1 10 10 GLY H H 1 8.656 0.02 . 1 . . . . 10 GLY HN . 6775 1 51 . 1 1 10 10 GLY HA2 H 1 3.841 0.02 . 2 . . . . 10 GLY HA1 . 6775 1 52 . 1 1 10 10 GLY CA C 13 47.580 0.02 . 1 . . . . 10 GLY CA . 6775 1 53 . 1 1 11 11 SER H H 1 8.172 0.02 . 1 . . . . 11 SER HN . 6775 1 54 . 1 1 11 11 SER HA H 1 4.288 0.02 . 1 . . . . 11 SER HA . 6775 1 55 . 1 1 11 11 SER HB2 H 1 4.007 0.02 . 1 . . . . 11 SER HB1 . 6775 1 56 . 1 1 11 11 SER HB3 H 1 4.007 0.02 . 1 . . . . 11 SER HB2 . 6775 1 57 . 1 1 11 11 SER CA C 13 61.138 0.02 . 1 . . . . 11 SER CA . 6775 1 58 . 1 1 11 11 SER CB C 13 62.962 0.02 . 1 . . . . 11 SER CB . 6775 1 59 . 1 1 12 12 ALA H H 1 8.100 0.02 . 1 . . . . 12 ALA HN . 6775 1 60 . 1 1 12 12 ALA HA H 1 4.235 0.02 . 1 . . . . 12 ALA HA . 6775 1 61 . 1 1 12 12 ALA HB1 H 1 1.507 0.02 . 1 . . . . 12 ALA HB1 . 6775 1 62 . 1 1 12 12 ALA HB2 H 1 1.507 0.02 . 1 . . . . 12 ALA HB1 . 6775 1 63 . 1 1 12 12 ALA HB3 H 1 1.507 0.02 . 1 . . . . 12 ALA HB1 . 6775 1 64 . 1 1 12 12 ALA CA C 13 54.679 0.02 . 1 . . . . 12 ALA CA . 6775 1 65 . 1 1 13 13 LEU H H 1 8.353 0.02 . 1 . . . . 13 LEU HN . 6775 1 66 . 1 1 13 13 LEU HA H 1 4.135 0.02 . 1 . . . . 13 LEU HA . 6775 1 67 . 1 1 13 13 LEU HB2 H 1 1.716 0.02 . 2 . . . . 13 LEU HB1 . 6775 1 68 . 1 1 13 13 LEU HD11 H 1 0.845 0.02 . 4 . . . . 13 LEU HD11 . 6775 1 69 . 1 1 13 13 LEU HD12 H 1 0.845 0.02 . 4 . . . . 13 LEU HD11 . 6775 1 70 . 1 1 13 13 LEU HD13 H 1 0.845 0.02 . 4 . . . . 13 LEU HD11 . 6775 1 71 . 1 1 13 13 LEU CA C 13 57.270 0.02 . 1 . . . . 13 LEU CA . 6775 1 72 . 1 1 14 14 GLY H H 1 8.356 0.02 . 1 . . . . 14 GLY HN . 6775 1 73 . 1 1 14 14 GLY HA2 H 1 3.760 0.02 . 2 . . . . 14 GLY HA1 . 6775 1 74 . 1 1 15 15 GLY H H 1 8.148 0.02 . 1 . . . . 15 GLY HN . 6775 1 75 . 1 1 15 15 GLY HA2 H 1 3.898 0.02 . 2 . . . . 15 GLY HA1 . 6775 1 76 . 1 1 16 16 LEU H H 1 7.976 0.02 . 1 . . . . 16 LEU HN . 6775 1 77 . 1 1 16 16 LEU HA H 1 4.110 0.02 . 1 . . . . 16 LEU HA . 6775 1 78 . 1 1 16 16 LEU HB2 H 1 1.756 0.02 . 2 . . . . 16 LEU HB1 . 6775 1 79 . 1 1 16 16 LEU CA C 13 57.686 0.02 . 1 . . . . 16 LEU CA . 6775 1 80 . 1 1 17 17 LEU H H 1 8.185 0.02 . 1 . . . . 17 LEU HN . 6775 1 81 . 1 1 17 17 LEU HA H 1 3.984 0.02 . 1 . . . . 17 LEU HA . 6775 1 82 . 1 1 17 17 LEU HB2 H 1 1.716 0.02 . 2 . . . . 17 LEU HB1 . 6775 1 83 . 1 1 17 17 LEU HG H 1 1.537 0.02 . 1 . . . . 17 LEU HG . 6775 1 84 . 1 1 17 17 LEU HD11 H 1 0.916 0.02 . 4 . . . . 17 LEU HD11 . 6775 1 85 . 1 1 17 17 LEU HD12 H 1 0.916 0.02 . 4 . . . . 17 LEU HD11 . 6775 1 86 . 1 1 17 17 LEU HD13 H 1 0.916 0.02 . 4 . . . . 17 LEU HD11 . 6775 1 87 . 1 1 17 17 LEU CA C 13 57.951 0.02 . 1 . . . . 17 LEU CA . 6775 1 88 . 1 1 18 18 LYS H H 1 7.710 0.02 . 1 . . . . 18 LYS HN . 6775 1 89 . 1 1 18 18 LYS HA H 1 4.034 0.02 . 1 . . . . 18 LYS HA . 6775 1 90 . 1 1 18 18 LYS HB2 H 1 1.833 0.02 . 2 . . . . 18 LYS HB1 . 6775 1 91 . 1 1 18 18 LYS HG2 H 1 1.532 0.02 . 2 . . . . 18 LYS HG1 . 6775 1 92 . 1 1 18 18 LYS HZ1 H 1 7.038 0.02 . 2 . . . . 18 LYS HZ . 6775 1 93 . 1 1 18 18 LYS HZ2 H 1 7.038 0.02 . 2 . . . . 18 LYS HZ . 6775 1 94 . 1 1 18 18 LYS HZ3 H 1 7.038 0.02 . 2 . . . . 18 LYS HZ . 6775 1 95 . 1 1 18 18 LYS CA C 13 58.550 0.02 . 1 . . . . 18 LYS CA . 6775 1 96 . 1 1 19 19 LYS H H 1 7.592 0.02 . 1 . . . . 19 LYS HN . 6775 1 97 . 1 1 19 19 LYS HA H 1 4.140 0.02 . 1 . . . . 19 LYS HA . 6775 1 98 . 1 1 19 19 LYS HB2 H 1 1.884 0.02 . 2 . . . . 19 LYS HB1 . 6775 1 99 . 1 1 19 19 LYS HZ1 H 1 7.181 0.02 . 2 . . . . 19 LYS HZ . 6775 1 100 . 1 1 19 19 LYS HZ2 H 1 7.181 0.02 . 2 . . . . 19 LYS HZ . 6775 1 101 . 1 1 19 19 LYS HZ3 H 1 7.181 0.02 . 2 . . . . 19 LYS HZ . 6775 1 102 . 1 1 20 20 ILE H H 1 7.590 0.02 . 1 . . . . 20 ILE HN . 6775 1 103 . 1 1 20 20 ILE HA H 1 3.938 0.02 . 1 . . . . 20 ILE HA . 6775 1 104 . 1 1 20 20 ILE HB H 1 1.949 0.02 . 1 . . . . 20 ILE HB . 6775 1 105 . 1 1 20 20 ILE HG12 H 1 1.056 0.02 . 9 . . . . 20 ILE HG11 . 6775 1 106 . 1 1 20 20 ILE HD11 H 1 0.930 0.02 . 1 . . . . 20 ILE HD11 . 6775 1 107 . 1 1 20 20 ILE HD12 H 1 0.930 0.02 . 1 . . . . 20 ILE HD11 . 6775 1 108 . 1 1 20 20 ILE HD13 H 1 0.930 0.02 . 1 . . . . 20 ILE HD11 . 6775 1 109 . 1 1 20 20 ILE CA C 13 62.611 0.02 . 1 . . . . 20 ILE CA . 6775 1 stop_ save_