data_6422 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6422 _Entry.Title ; NMR strcutre of sst1-selective somatostatin (SRIF) analog 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-10 _Entry.Accession_date 2004-12-10 _Entry.Last_release_date 2004-12-10 _Entry.Original_release_date 2004-12-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 C. Grace . R.R. . . 6422 2 D. Durrer . . . . 6422 3 S. Koerber . C. . . 6422 4 J. Erchegyi . . . . 6422 5 J. Reubi . C. . . 6422 6 J. Rivier . E. . . 6422 7 R. Riek . . . . 6422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 72 6422 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 1 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6421 'sst1-selective somatostatin (SRIF) (analog 5)' 6422 BMRB 6423 'sst1-selective somatostatin (SRIF) (analog 1)' 6422 BMRB 6424 'sst1-selective somatostatin (SRIF) (analog 1)' 6422 BMRB 6425 'sst1-selective somatostatin (SRIF) (analog 1)' 6422 BMRB 6426 'sst1-selective somatostatin (SRIF) (analog 1)' 6422 PDB 1XY4 'BMRB Entry Tracking System' 6422 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6422 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15658866 _Citation.Full_citation . _Citation.Title ; Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus structure by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 48 _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 523 _Citation.Page_last 533 _Citation.Year 2005 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Grace . R.R. . . 6422 1 2 D. Durrer . . . . 6422 1 3 S. Koerber . C. . . 6422 1 4 J. Erchegyi . . . . 6422 1 5 J. Reubi . C. . . 6422 1 6 J. Rivier . E. . . 6422 1 7 R. Riek . . . . 6422 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Gamma turn' 6422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_somatostatin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_somatostatin _Assembly.Entry_ID 6422 _Assembly.ID 1 _Assembly.Name 'sst1-selective somatostatin (analog 1)' _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 'all disulfide bound' _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 6422 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 'SST1-selective somatostatin analog' 1 $somatostatin . . . . . . . . . 6422 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 6422 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1XY4 . . . . . Dicyclo(3-14,6-12)H-Tyr2-Cys3-Lys4-Glu6-Phe7-DTrp8-IAmp9-Thr-10-Phe11-Lys12-Ser13-Cys14-OH 6422 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'sst1-selective somatostatin (analog 1)' abbreviation 6422 1 'sst1-selective somatostatin (analog 1)' system 6422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_somatostatin _Entity.Sf_category entity _Entity.Sf_framecode somatostatin _Entity.Entry_ID 6422 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name somatostatin _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 ; YCKXFXXTFKSC ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID somatostatin abbreviation 6422 1 somatostatin common 6422 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 . TYR . 6422 1 2 . CYS . 6422 1 3 . LYS . 6422 1 4 . AA4 . 6422 1 5 . PHE . 6422 1 6 . DTR . 6422 1 7 . IAM . 6422 1 8 . THR . 6422 1 9 . PHE . 6422 1 10 . LYS . 6422 1 11 . SER . 6422 1 12 . CYS . 6422 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 . TYR 1 1 6422 1 . CYS 2 2 6422 1 . LYS 3 3 6422 1 . AA4 4 4 6422 1 . PHE 5 5 6422 1 . DTR 6 6 6422 1 . IAM 7 7 6422 1 . THR 8 8 6422 1 . PHE 9 9 6422 1 . LYS 10 10 6422 1 . SER 11 11 6422 1 . CYS 12 12 6422 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 6422 _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 $somatostatin . . . . . . . . . . . . . . . . . . . . . . . . 'SYNTHESIZED IN THE LAB' 6422 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 6422 _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 $somatostatin . 'chemical synthesis' . . . . . . . . . . . . . . . . 6422 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AA4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AA4 _Chem_comp.Entry_ID 6422 _Chem_comp.ID AA4 _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-5-HYDROXYPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AA4 _Chem_comp.PDB_code AA4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DHN _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AA4 _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 _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 ALA _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 'C5 H11 N O3' _Chem_comp.Formula_weight 133.146 _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 1QR3 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 C(CC(C(=O)O)N)CO SMILES 'OpenEye OEToolkits' 1.5.0 6422 AA4 C(C[C@@H](C(=O)O)N)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6422 AA4 CZWARROQQFCFJB-BYPYZUCNSA-N InChIKey InChI 1.03 6422 AA4 InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 6422 AA4 N[C@@H](CCCO)C(O)=O SMILES_CANONICAL CACTVS 3.341 6422 AA4 N[CH](CCCO)C(O)=O SMILES CACTVS 3.341 6422 AA4 O=C(O)C(N)CCCO SMILES ACDLabs 10.04 6422 AA4 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 '(2S)-2-amino-5-hydroxy-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6422 AA4 5-hydroxy-L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 6422 AA4 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 . N . . N 0 . . . 1 no no . . . . -8.297 . 21.805 . 36.085 . 1.751 0.344 0.737 1 . 6422 AA4 CA CA CA CA . C . . S 0 . . . 1 no no . . . . -7.323 . 21.678 . 35.002 . 0.294 0.516 0.821 2 . 6422 AA4 C C C C . C . . N 0 . . . 1 no no . . . . -7.966 . 21.066 . 33.697 . -0.200 -0.029 2.136 3 . 6422 AA4 O O O O . O . . N 0 . . . 1 no no . . . . -9.165 . 21.229 . 33.420 . 0.381 -0.945 2.668 4 . 6422 AA4 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -6.099 . 20.893 . 35.510 . -0.374 -0.239 -0.328 5 . 6422 AA4 CG CG CG CG . C . . N 0 . . . 1 no no . . . . -5.157 . 20.738 . 34.324 . 0.127 0.313 -1.663 6 . 6422 AA4 CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.773 . 19.884 . 33.230 . -0.542 -0.441 -2.812 7 . 6422 AA4 OE OE OE OE . O . . N 0 . . . 1 no no . . . . -6.113 . 18.608 . 33.741 . -0.073 0.074 -4.059 8 . 6422 AA4 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -7.120 . 20.358 . 32.847 . -1.286 0.503 2.717 9 . 6422 AA4 H H H H . H . . N 0 . . . 1 no no . . . . -7.881 . 22.200 . 36.928 . 2.023 0.625 -0.193 10 . 6422 AA4 H2 H2 H2 HN . H . . N 0 . . . 1 no yes . . . . -8.752 . 20.913 . 36.279 . 1.931 -0.645 0.805 11 . 6422 AA4 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -6.974 . 22.692 . 34.697 . 0.049 1.575 0.751 12 . 6422 AA4 HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.614 . 21.359 . 36.399 . -0.129 -1.299 -0.258 13 . 6422 AA4 HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -6.366 . 19.922 . 35.989 . -1.455 -0.112 -0.265 14 . 6422 AA4 HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -4.829 . 21.728 . 33.931 . -0.118 1.373 -1.732 15 . 6422 AA4 HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -4.164 . 20.340 . 34.641 . 1.208 0.186 -1.725 16 . 6422 AA4 HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -6.644 . 20.386 . 32.749 . -0.296 -1.501 -2.742 17 . 6422 AA4 HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -5.111 . 19.812 . 32.335 . -1.623 -0.314 -2.750 18 . 6422 AA4 HE HE HE HOE . H . . N 0 . . . 1 no no . . . . -6.498 . 18.073 . 33.056 . -0.518 -0.427 -4.755 19 . 6422 AA4 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -7.507 . 19.989 . 32.061 . -1.604 0.153 3.561 20 . 6422 AA4 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 . 6422 AA4 2 . SING N H no N 2 . 6422 AA4 3 . SING N H2 no N 3 . 6422 AA4 4 . SING CA C no N 4 . 6422 AA4 5 . SING CA CB no N 5 . 6422 AA4 6 . SING CA HA no N 6 . 6422 AA4 7 . DOUB C O no N 7 . 6422 AA4 8 . SING C OXT no N 8 . 6422 AA4 9 . SING CB CG no N 9 . 6422 AA4 10 . SING CB HB2 no N 10 . 6422 AA4 11 . SING CB HB3 no N 11 . 6422 AA4 12 . SING CG CD no N 12 . 6422 AA4 13 . SING CG HG2 no N 13 . 6422 AA4 14 . SING CG HG3 no N 14 . 6422 AA4 15 . SING CD OE no N 15 . 6422 AA4 16 . SING CD HD2 no N 16 . 6422 AA4 17 . SING CD HD3 no N 17 . 6422 AA4 18 . SING OE HE no N 18 . 6422 AA4 19 . SING OXT HXT no N 19 . 6422 AA4 stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 6422 _Chem_comp.ID DTR _Chem_comp.Provenance . _Chem_comp.Name D-TRYPTOPHAN _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DTR _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 W _Chem_comp.Three_letter_code DTR _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 yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 yes _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 Tue Aug 2 10:33:24 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=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 6422 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 6422 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 6422 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 6422 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 6422 DTR c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6422 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6422 DTR 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)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6422 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 6422 DTR 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 . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 6422 DTR CA . CA . . C . . R 0 . . . . no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 6422 DTR CB . CB . . C . . N 0 . . . . no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 6422 DTR CG . CG . . C . . N 0 . . . . yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 6422 DTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 6422 DTR NE1 . NE1 . . N . . N 0 . . . . yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 6422 DTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 6422 DTR CZ2 . CZ2 . . C . . N 0 . . . . yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 6422 DTR CH2 . CH2 . . C . . N 0 . . . . yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 6422 DTR CZ3 . CZ3 . . C . . N 0 . . . . yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 6422 DTR CE3 . CE3 . . C . . N 0 . . . . yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 6422 DTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 6422 DTR C . C . . C . . N 0 . . . . no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 6422 DTR O . O . . O . . N 0 . . . . no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 6422 DTR OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 6422 DTR H . H . . H . . N 0 . . . . no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 6422 DTR HN2 . HN2 . . H . . N 0 . . . . no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 6422 DTR HA . HA . . H . . N 0 . . . . no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 6422 DTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 6422 DTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 6422 DTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 6422 DTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 6422 DTR HZ2 . HZ2 . . H . . N 0 . . . . no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 6422 DTR HH2 . HH2 . . H . . N 0 . . . . no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 6422 DTR HZ3 . HZ3 . . H . . N 0 . . . . no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 6422 DTR HE3 . HE3 . . H . . N 0 . . . . no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 6422 DTR HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 6422 DTR 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 . 6422 DTR 2 . SING N H no N 2 . 6422 DTR 3 . SING N HN2 no N 3 . 6422 DTR 4 . SING CA CB no N 4 . 6422 DTR 5 . SING CA C no N 5 . 6422 DTR 6 . SING CA HA no N 6 . 6422 DTR 7 . SING CB CG no N 7 . 6422 DTR 8 . SING CB HB2 no N 8 . 6422 DTR 9 . SING CB HB3 no N 9 . 6422 DTR 10 . DOUB CG CD1 yes N 10 . 6422 DTR 11 . SING CG CD2 yes N 11 . 6422 DTR 12 . SING CD1 NE1 yes N 12 . 6422 DTR 13 . SING CD1 HD1 no N 13 . 6422 DTR 14 . SING NE1 CE2 yes N 14 . 6422 DTR 15 . SING NE1 HE1 no N 15 . 6422 DTR 16 . DOUB CE2 CZ2 yes N 16 . 6422 DTR 17 . SING CE2 CD2 yes N 17 . 6422 DTR 18 . SING CZ2 CH2 yes N 18 . 6422 DTR 19 . SING CZ2 HZ2 no N 19 . 6422 DTR 20 . DOUB CH2 CZ3 yes N 20 . 6422 DTR 21 . SING CH2 HH2 no N 21 . 6422 DTR 22 . SING CZ3 CE3 yes N 22 . 6422 DTR 23 . SING CZ3 HZ3 no N 23 . 6422 DTR 24 . DOUB CE3 CD2 yes N 24 . 6422 DTR 25 . SING CE3 HE3 no N 25 . 6422 DTR 26 . DOUB C O no N 26 . 6422 DTR 27 . SING C OXT no N 27 . 6422 DTR 28 . SING OXT HXT no N 28 . 6422 DTR stop_ save_ save_chem_comp_IAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IAM _Chem_comp.Entry_ID 6422 _Chem_comp.ID IAM _Chem_comp.Provenance . _Chem_comp.Name 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code IAM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-11-19 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code IAM _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 ALA _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 yes _Chem_comp.Formula 'C13 H20 N2 O2' _Chem_comp.Formula_weight 236.310 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1XXZ _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 Tue Aug 2 10:35:05 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(C)NCc1ccc(C[C@H](N)C(O)=O)cc1 SMILES_CANONICAL CACTVS 3.341 6422 IAM CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1 SMILES CACTVS 3.341 6422 IAM CC(C)NCc1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6422 IAM CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6422 IAM InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1 InChI InChI 1.03 6422 IAM O=C(O)C(N)Cc1ccc(cc1)CNC(C)C SMILES ACDLabs 10.04 6422 IAM RXWNCPQKMXQDHN-LBPRGKRZSA-N InChIKey InChI 1.03 6422 IAM 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 '(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6422 IAM 4-{[(1-methylethyl)amino]methyl}-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 6422 IAM 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 . . . . 3.256 . 5.043 . 1.497 . -0.144 -1.789 0.316 1 . 6422 IAM CA . CA . . C . . S 0 . . . . no no . . . . 2.363 . 5.819 . 0.653 . 1.036 -2.137 1.066 2 . 6422 IAM CB . CB . . C . . N 0 . . . . no no . . . . 2.353 . 5.149 . -0.722 . 1.484 -0.975 1.962 3 . 6422 IAM CG . CG . . C . . N 0 . . . . yes no . . . . 1.230 . 5.633 . -1.641 . 2.940 -1.060 2.353 4 . 6422 IAM CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 0.812 . 4.851 . -2.673 . 3.295 -1.737 3.508 5 . 6422 IAM CE1 . CE1 . . C . . N 0 . . . . yes no . . . . -0.231 . 5.300 . -3.527 . 4.640 -1.816 3.869 6 . 6422 IAM CZ . CZ . . C . . N 0 . . . . yes no . . . . -0.810 . 6.511 . -3.313 . 5.612 -1.215 3.070 7 . 6422 IAM CE2 . CE2 . . C . . N 0 . . . . yes no . . . . -0.394 . 7.293 . -2.280 . 5.240 -0.536 1.909 8 . 6422 IAM CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 0.650 . 6.843 . -1.426 . 3.895 -0.458 1.549 9 . 6422 IAM CT . CT . . C . . N 0 . . . . no no . . . . -1.941 . 6.997 . -4.237 . 7.051 -1.300 3.455 10 . 6422 IAM NH . NH . . N . . N 0 . . . . no no . . . . -1.357 . 7.655 . -5.425 . 7.700 -2.459 2.897 11 . 6422 IAM CI . CI . . C . . N 0 . . . . no no . . . . -1.751 . 9.037 . -5.774 . 9.105 -2.531 3.294 12 . 6422 IAM CK1 . CK1 . . C . . N 0 . . . . no no . . . . -0.707 . 9.642 . -6.732 . 9.835 -1.302 2.772 13 . 6422 IAM CK2 . CK2 . . C . . N 0 . . . . no no . . . . -1.829 . 9.887 . -4.495 . 9.706 -3.818 2.748 14 . 6422 IAM C . C . . C . . N 0 . . . . no no . . . . 0.941 . 5.823 . 1.216 . 0.803 -3.383 1.908 15 . 6422 IAM O . O . . O . . N 0 . . . . no no . . . . 0.522 . 6.790 . 1.849 . -0.276 -3.645 2.428 16 . 6422 IAM OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 1.882 -4.192 2.036 17 . 6422 IAM HN2 . HN2 . . H . . N 0 . . . . no no . . . . 2.727 . 4.719 . 2.281 . -0.247 -2.138 -0.622 18 . 6422 IAM H . H . . H . . N 0 . . . . no no . . . . 4.046 . 5.544 . 1.850 . -0.738 -1.051 0.655 19 . 6422 IAM HA . HA . . H . . N 0 . . . . no no . . . . 2.745 . 6.839 . 0.632 . 1.804 -2.390 0.327 20 . 6422 IAM HB . HB . . H . . N 0 . . . . no no . . . . 2.261 . 4.072 . -0.590 . 1.324 -0.015 1.454 21 . 6422 IAM HB1 . HB1 . . H . . N 0 . . . . no no . . . . 3.310 . 5.330 . -1.210 . 0.860 -0.931 2.865 22 . 6422 IAM HD1 . HD1 . . H . . N 0 . . . . no no . . . . 1.278 . 3.881 . -2.845 . 2.544 -2.209 4.137 23 . 6422 IAM HE1 . HE1 . . H . . N 0 . . . . no no . . . . -0.567 . 4.674 . -4.354 . 4.921 -2.346 4.775 24 . 6422 IAM HE2 . HE2 . . H . . N 0 . . . . no no . . . . -0.860 . 8.262 . -2.107 . 5.991 -0.066 1.281 25 . 6422 IAM HD2 . HD2 . . H . . N 0 . . . . no no . . . . 0.985 . 7.469 . -0.600 . 3.614 0.073 0.643 26 . 6422 IAM HT1 . HT1 . . H . . N 0 . . . . no no . . . . -2.560 . 7.694 . -3.708 . 7.605 -0.414 3.114 27 . 6422 IAM HT2 . HT2 . . H . . N 0 . . . . no no . . . . -2.534 . 6.160 . -4.548 . 7.173 -1.349 4.546 28 . 6422 IAM HH . HH . . H . . N 0 . . . . no no . . . . -0.673 . 7.150 . -6.008 . 7.653 -2.429 1.873 29 . 6422 IAM HI . HI . . H . . N 0 . . . . no no . . . . -2.708 . 9.024 . -6.254 . 9.147 -2.545 4.389 30 . 6422 IAM HK11 . HK11 . . H . . N 0 . . . . no no . . . . 0.250 . 9.655 . -6.253 . 10.889 -1.319 3.069 31 . 6422 IAM HK12 . HK12 . . H . . N 0 . . . . no no . . . . -0.653 . 9.050 . -7.621 . 9.789 -1.244 1.679 32 . 6422 IAM HK13 . HK13 . . H . . N 0 . . . . no no . . . . -0.993 . 10.642 . -6.986 . 9.385 -0.385 3.169 33 . 6422 IAM HK21 . HK21 . . H . . N 0 . . . . no no . . . . -2.554 . 9.467 . -3.831 . 9.164 -4.691 3.127 34 . 6422 IAM HK22 . HK22 . . H . . N 0 . . . . no no . . . . -0.874 . 9.901 . -4.015 . 10.756 -3.915 3.045 35 . 6422 IAM HK23 . HK23 . . H . . N 0 . . . . no no . . . . -2.115 . 10.888 . -4.747 . 9.657 -3.849 1.654 36 . 6422 IAM HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.883 . 0.003 . 0.350 . 1.731 -4.998 2.574 37 . 6422 IAM 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 . 6422 IAM 2 . SING N HN2 no N 2 . 6422 IAM 3 . SING N H no N 3 . 6422 IAM 4 . SING CA CB no N 4 . 6422 IAM 5 . SING CA C no N 5 . 6422 IAM 6 . SING CA HA no N 6 . 6422 IAM 7 . SING CB CG no N 7 . 6422 IAM 8 . SING CB HB no N 8 . 6422 IAM 9 . SING CB HB1 no N 9 . 6422 IAM 10 . DOUB CG CD1 yes N 10 . 6422 IAM 11 . SING CG CD2 yes N 11 . 6422 IAM 12 . SING CD1 CE1 yes N 12 . 6422 IAM 13 . SING CD1 HD1 no N 13 . 6422 IAM 14 . DOUB CE1 CZ yes N 14 . 6422 IAM 15 . SING CE1 HE1 no N 15 . 6422 IAM 16 . SING CZ CE2 yes N 16 . 6422 IAM 17 . SING CZ CT no N 17 . 6422 IAM 18 . DOUB CE2 CD2 yes N 18 . 6422 IAM 19 . SING CE2 HE2 no N 19 . 6422 IAM 20 . SING CD2 HD2 no N 20 . 6422 IAM 21 . SING CT NH no N 21 . 6422 IAM 22 . SING CT HT1 no N 22 . 6422 IAM 23 . SING CT HT2 no N 23 . 6422 IAM 24 . SING NH CI no N 24 . 6422 IAM 25 . SING NH HH no N 25 . 6422 IAM 26 . SING CI CK1 no N 26 . 6422 IAM 27 . SING CI CK2 no N 27 . 6422 IAM 28 . SING CI HI no N 28 . 6422 IAM 29 . SING CK1 HK11 no N 29 . 6422 IAM 30 . SING CK1 HK12 no N 30 . 6422 IAM 31 . SING CK1 HK13 no N 31 . 6422 IAM 32 . SING CK2 HK21 no N 32 . 6422 IAM 33 . SING CK2 HK22 no N 33 . 6422 IAM 34 . SING CK2 HK23 no N 34 . 6422 IAM 35 . DOUB C O no N 35 . 6422 IAM 36 . SING C OXT no N 36 . 6422 IAM 37 . SING OXT HXT no N 37 . 6422 IAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6422 _Sample.ID 1 _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 somatostatin . . . 1 $somatostatin . . 2.5 . . mM . . . . 6422 1 2 DMSO-d6 . . . . . . . 100 . . % . . . . 6422 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6422 _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 7.0 . pH 6422 1 pressure 1 . atm 6422 1 temperature 298 . K 6422 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6422 _Software.ID 1 _Software.Name DYANA _Software.Version 1.0.6 _Software.Details 'Peter Guntert' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6422 1 'structure solution' 6422 1 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 6422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6422 _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 Bruker AVANCE . 750 . . . 6422 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 6422 _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 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6422 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6422 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 6422 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO 'methyl protons' . . . . ppm . . . 1.0 . . . . . 6422 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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_1 . 6422 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 TYR HA H 1 3.986 0.001 . . . . . . . . . . 6422 1 2 . 1 1 1 1 TYR HB2 H 1 3.029 0.000 . . . . . . . . . . 6422 1 3 . 1 1 1 1 TYR HB3 H 1 2.763 0.000 . . . . . . . . . . 6422 1 4 . 1 1 1 1 TYR HD1 H 1 7.026 0.000 . . . . . . . . . . 6422 1 5 . 1 1 1 1 TYR HE1 H 1 6.667 0.000 . . . . . . . . . . 6422 1 6 . 1 1 2 2 CYS H H 1 8.815 0.000 . . . . . . . . . . 6422 1 7 . 1 1 2 2 CYS HA H 1 4.744 0.000 . . . . . . . . . . 6422 1 8 . 1 1 2 2 CYS HB2 H 1 3.021 0.001 . . . . . . . . . . 6422 1 9 . 1 1 2 2 CYS HB3 H 1 2.947 0.001 . . . . . . . . . . 6422 1 10 . 1 1 3 3 LYS H H 1 8.578 0.001 . . . . . . . . . . 6422 1 11 . 1 1 3 3 LYS HA H 1 4.269 0.002 . . . . . . . . . . 6422 1 12 . 1 1 3 3 LYS HB2 H 1 1.521 0.000 . . . . . . . . . . 6422 1 13 . 1 1 3 3 LYS HG2 H 1 1.252 0.002 . . . . . . . . . . 6422 1 14 . 1 1 3 3 LYS HG3 H 1 1.175 0.003 . . . . . . . . . . 6422 1 15 . 1 1 3 3 LYS HD2 H 1 1.462 0.000 . . . . . . . . . . 6422 1 16 . 1 1 3 3 LYS HE2 H 1 2.663 0.000 . . . . . . . . . . 6422 1 17 . 1 1 4 4 AA4 H H 1 8.089 0.001 . . . . . . . . . . 6422 1 18 . 1 1 4 4 AA4 HA H 1 4.314 0.002 . . . . . . . . . . 6422 1 19 . 1 1 4 4 AA4 HB2 H 1 1.980 0.001 . . . . . . . . . . 6422 1 20 . 1 1 4 4 AA4 HB3 H 1 1.874 0.001 . . . . . . . . . . 6422 1 21 . 1 1 4 4 AA4 HG1 H 1 1.593 0.001 . . . . . . . . . . 6422 1 22 . 1 1 5 5 PHE H H 1 7.994 0.003 . . . . . . . . . . 6422 1 23 . 1 1 5 5 PHE HA H 1 4.496 0.004 . . . . . . . . . . 6422 1 24 . 1 1 5 5 PHE HB2 H 1 2.678 0.003 . . . . . . . . . . 6422 1 25 . 1 1 5 5 PHE HB3 H 1 2.552 0.001 . . . . . . . . . . 6422 1 26 . 1 1 5 5 PHE HD1 H 1 6.726 0.003 . . . . . . . . . . 6422 1 27 . 1 1 5 5 PHE HE1 H 1 6.922 0.003 . . . . . . . . . . 6422 1 28 . 1 1 5 5 PHE HZ H 1 7.013 0.003 . . . . . . . . . . 6422 1 29 . 1 1 6 6 DTR H H 1 8.104 0.002 . . . . . . . . . . 6422 1 30 . 1 1 6 6 DTR HA H 1 4.352 0.001 . . . . . . . . . . 6422 1 31 . 1 1 6 6 DTR HB2 H 1 2.722 0.001 . . . . . . . . . . 6422 1 32 . 1 1 6 6 DTR HB3 H 1 2.673 0.001 . . . . . . . . . . 6422 1 33 . 1 1 6 6 DTR HD1 H 1 7.011 0.003 . . . . . . . . . . 6422 1 34 . 1 1 6 6 DTR HE3 H 1 7.539 0.001 . . . . . . . . . . 6422 1 35 . 1 1 6 6 DTR HE1 H 1 10.758 0.003 . . . . . . . . . . 6422 1 36 . 1 1 6 6 DTR HZ2 H 1 7.314 0.001 . . . . . . . . . . 6422 1 37 . 1 1 6 6 DTR HZ3 H 1 7.008 0.001 . . . . . . . . . . 6422 1 38 . 1 1 6 6 DTR HH2 H 1 7.083 0.001 . . . . . . . . . . 6422 1 39 . 1 1 7 7 IAM H H 1 8.694 0.002 . . . . . . . . . . 6422 1 40 . 1 1 7 7 IAM HA H 1 4.442 0.001 . . . . . . . . . . 6422 1 41 . 1 1 7 7 IAM HB2 H 1 3.054 0.002 . . . . . . . . . . 6422 1 42 . 1 1 7 7 IAM HB3 H 1 2.756 0.003 . . . . . . . . . . 6422 1 43 . 1 1 7 7 IAM HD1 H 1 7.261 0.003 . . . . . . . . . . 6422 1 44 . 1 1 7 7 IAM HE1 H 1 7.306 0.001 . . . . . . . . . . 6422 1 45 . 1 1 7 7 IAM HK H 1 1.130 0.001 . . . . . . . . . . 6422 1 46 . 1 1 7 7 IAM HI H 1 3.124 0.002 . . . . . . . . . . 6422 1 47 . 1 1 7 7 IAM HT H 1 3.996 0.002 . . . . . . . . . . 6422 1 48 . 1 1 8 8 THR H H 1 7.651 0.003 . . . . . . . . . . 6422 1 49 . 1 1 8 8 THR HA H 1 4.188 0.002 . . . . . . . . . . 6422 1 50 . 1 1 8 8 THR HB H 1 3.930 0.001 . . . . . . . . . . 6422 1 51 . 1 1 8 8 THR HG21 H 1 0.897 0.002 . . . . . . . . . . 6422 1 52 . 1 1 8 8 THR HG22 H 1 0.897 0.002 . . . . . . . . . . 6422 1 53 . 1 1 8 8 THR HG23 H 1 0.897 0.002 . . . . . . . . . . 6422 1 54 . 1 1 9 9 PHE H H 1 7.681 0.000 . . . . . . . . . . 6422 1 55 . 1 1 9 9 PHE HA H 1 4.597 0.001 . . . . . . . . . . 6422 1 56 . 1 1 9 9 PHE HB2 H 1 2.961 0.000 . . . . . . . . . . 6422 1 57 . 1 1 9 9 PHE HB3 H 1 2.771 0.002 . . . . . . . . . . 6422 1 58 . 1 1 9 9 PHE HD1 H 1 7.109 0.002 . . . . . . . . . . 6422 1 59 . 1 1 9 9 PHE HE1 H 1 7.137 0.001 . . . . . . . . . . 6422 1 60 . 1 1 10 10 LYS H H 1 7.972 0.001 . . . . . . . . . . 6422 1 61 . 1 1 10 10 LYS HA H 1 4.531 0.001 . . . . . . . . . . 6422 1 62 . 1 1 10 10 LYS HB2 H 1 1.613 0.001 . . . . . . . . . . 6422 1 63 . 1 1 10 10 LYS HB3 H 1 1.437 0.001 . . . . . . . . . . 6422 1 64 . 1 1 10 10 LYS HG2 H 1 1.260 0.001 . . . . . . . . . . 6422 1 65 . 1 1 10 10 LYS HD2 H 1 1.112 0.001 . . . . . . . . . . 6422 1 66 . 1 1 10 10 LYS HE2 H 1 3.064 0.003 . . . . . . . . . . 6422 1 67 . 1 1 10 10 LYS HE3 H 1 2.990 0.004 . . . . . . . . . . 6422 1 68 . 1 1 10 10 LYS HZ1 H 1 7.576 0.001 . . . . . . . . . . 6422 1 69 . 1 1 10 10 LYS HZ2 H 1 7.576 0.001 . . . . . . . . . . 6422 1 70 . 1 1 10 10 LYS HZ3 H 1 7.576 0.001 . . . . . . . . . . 6422 1 71 . 1 1 11 11 SER H H 1 8.237 0.001 . . . . . . . . . . 6422 1 72 . 1 1 11 11 SER HA H 1 4.409 0.001 . . . . . . . . . . 6422 1 73 . 1 1 11 11 SER HB2 H 1 3.595 0.001 . . . . . . . . . . 6422 1 74 . 1 1 12 12 CYS H H 1 8.236 0.003 . . . . . . . . . . 6422 1 75 . 1 1 12 12 CYS HA H 1 4.558 0.001 . . . . . . . . . . 6422 1 76 . 1 1 12 12 CYS HB2 H 1 3.005 0.001 . . . . . . . . . . 6422 1 stop_ save_