data_321 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 321 _Entry.Title ; NMR study of a 34-residue N-terminal fragment of the parathyroid-hormone-related protein secreted during humoral hypercalcemia of malignancy ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Julian Barden . A. . 321 2 Bruce Kemp . E. . 321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 321 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 7 . . 2010-06-11 . update BMRB 'Complete natural source information' 321 6 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 321 5 . . 2006-09-09 . update BMRB 'Updated non-standard residue nomenclature' 321 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 321 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 321 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 321 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 321 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 321 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Barden, Julian A., Kemp, Bruce E., "NMR study of a 34-residue N-terminal fragment of the parathyroid-hormone-related protein secreted during humoral hypercalcemia of malignancy," Eur. J. Biochem. 184, 379-394 (1989). ; _Citation.Title ; NMR study of a 34-residue N-terminal fragment of the parathyroid-hormone-related protein secreted during humoral hypercalcemia of malignancy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 184 _Citation.Journal_issue . _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 379 _Citation.Page_last 394 _Citation.Year 1989 _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 Julian Barden . A. . 321 1 2 Bruce Kemp . E. . 321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_parathyroid-hormone-related_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_parathyroid-hormone-related_protein _Assembly.Entry_ID 321 _Assembly.ID 1 _Assembly.Name 'parathyroid-hormone-related protein' _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 . _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 'parathyroid-hormone-related protein' 1 $parathyroid-hormone-related_protein . . . native . . . . . 321 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'parathyroid-hormone-related protein' system 321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_parathyroid-hormone-related_protein _Entity.Sf_category entity _Entity.Sf_framecode parathyroid-hormone-related_protein _Entity.Entry_ID 321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'parathyroid-hormone-related protein' _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 ; AVSEHQLLHDKGKSIQDLRR RFFLHHLIAEIHTAX ; _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 NH2 _Entity.Nonpolymer_comp_label $chem_comp_NH2 _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-25 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 1BZG . "The Solution Structure Of Human Parathyroid Hormone-Related Protein (1-34) In Near-Physiological Solution, Nmr, 30 Structures" . . . . . 97.14 34 100.00 100.00 9.48e-14 . . . . 321 1 2 no PDB 3FFD . "Structure Of Parathyroid Hormone-related Protein Complexed To A Neutralizing Monoclonal Antibody" . . . . . 97.14 108 100.00 100.00 1.20e-14 . . . . 321 1 3 no PDB 3H3G . "Crystal Structure Of The Extracellular Domain Of The Human Parathyroid Hormone Receptor (Pth1r) In Complex With Parathyroid Hor" . . . . . 65.71 24 100.00 100.00 5.87e-06 . . . . 321 1 4 no DBJ BAC44840 . "parathyroid hormone-related protein [Bos taurus]" . . . . . 97.14 177 100.00 100.00 4.83e-14 . . . . 321 1 5 no DBJ BAG36261 . "unnamed protein product [Homo sapiens]" . . . . . 97.14 175 100.00 100.00 5.18e-14 . . . . 321 1 6 no DBJ BAJ20673 . "parathyroid hormone-like hormone [synthetic construct]" . . . . . 97.14 177 100.00 100.00 6.42e-14 . . . . 321 1 7 no EMBL CAC39218 . "parathyroid hormone-related protein [Mus musculus]" . . . . . 97.14 175 100.00 100.00 3.97e-14 . . . . 321 1 8 no EMBL CAG46680 . "PTHLH [Homo sapiens]" . . . . . 97.14 177 100.00 100.00 6.42e-14 . . . . 321 1 9 no EMBL CAH39861 . "parathyroid hormone related protein [Halichoerus grypus]" . . . . . 97.14 177 100.00 100.00 1.82e-12 . . . . 321 1 10 no EMBL CAH39862 . "parathyroid hormone related protein [Phoca vitulina]" . . . . . 97.14 177 100.00 100.00 1.82e-12 . . . . 321 1 11 no EMBL CAJ43199 . "parathyroid hormone related protein [Phocoena phocoena]" . . . . . 97.14 84 100.00 100.00 3.31e-14 . . . . 321 1 12 no GB AAA41889 . "parathyroid hormone-like protein [Rattus norvegicus]" . . . . . 97.14 177 100.00 100.00 3.34e-14 . . . . 321 1 13 no GB AAA41980 . "parathyroid-like peptide precursor [Rattus norvegicus]" . . . . . 97.14 177 100.00 100.00 3.34e-14 . . . . 321 1 14 no GB AAA41981 . "parathyroid hormone-like protein precursor [Rattus norvegicus]" . . . . . 97.14 177 100.00 100.00 3.34e-14 . . . . 321 1 15 no GB AAA60216 . "parathyroid-like protein precursor [Homo sapiens]" . . . . . 97.14 159 100.00 100.00 9.93e-14 . . . . 321 1 16 no GB AAA60218 . "PTH-like peptide [Homo sapiens]" . . . . . 97.14 175 100.00 100.00 5.18e-14 . . . . 321 1 17 no REF NP_001003303 . "parathyroid hormone-related protein precursor [Canis lupus familiaris]" . . . . . 97.14 177 100.00 100.00 6.29e-14 . . . . 321 1 18 no REF NP_001076122 . "parathyroid hormone-related protein precursor [Oryctolagus cuniculus]" . . . . . 97.14 177 100.00 100.00 5.62e-14 . . . . 321 1 19 no REF NP_001076188 . "parathyroid hormone-related protein precursor [Oryctolagus cuniculus]" . . . . . 97.14 202 100.00 100.00 4.16e-13 . . . . 321 1 20 no REF NP_001157453 . "parathyroid hormone-related protein precursor [Equus caballus]" . . . . . 97.14 177 100.00 100.00 6.83e-14 . . . . 321 1 21 no REF NP_001248609 . "parathyroid hormone-related protein precursor [Macaca mulatta]" . . . . . 97.14 177 100.00 100.00 6.23e-14 . . . . 321 1 22 no SP P12272 . "RecName: Full=Parathyroid hormone-related protein; Short=PTH-rP; Short=PTHrP; AltName: Full=Parathyroid hormone-like protein; S" . . . . . 97.14 177 100.00 100.00 6.42e-14 . . . . 321 1 23 no SP P13085 . "RecName: Full=Parathyroid hormone-related protein; Short=PTH-rP; Short=PTHrP; AltName: Full=Parathyroid hormone-like protein; S" . . . . . 97.14 177 100.00 100.00 3.34e-14 . . . . 321 1 24 no SP P22858 . "RecName: Full=Parathyroid hormone-related protein; Short=PTH-rP; Short=PTHrP; AltName: Full=Parathyroid hormone-like protein; S" . . . . . 97.14 175 100.00 100.00 4.05e-14 . . . . 321 1 25 no SP P52211 . "RecName: Full=Parathyroid hormone-related protein; Short=PTH-rP; Short=PTHrP; Contains: RecName: Full=Osteostatin; Flags: Precu" . . . . . 97.14 177 100.00 100.00 6.29e-14 . . . . 321 1 26 no SP P58073 . "RecName: Full=Parathyroid hormone-related protein; Short=PTH-rP; Short=PTHrP; Contains: RecName: Full=Osteostatin; Flags: Precu" . . . . . 97.14 177 100.00 100.00 4.54e-14 . . . . 321 1 27 no TPG DAA29452 . "TPA: parathyroid hormone-related protein precursor [Bos taurus]" . . . . . 97.14 177 100.00 100.00 4.54e-14 . . . . 321 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'parathyroid-hormone-related protein' common 321 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 . ALA . 321 1 2 . VAL . 321 1 3 . SER . 321 1 4 . GLU . 321 1 5 . HIS . 321 1 6 . GLN . 321 1 7 . LEU . 321 1 8 . LEU . 321 1 9 . HIS . 321 1 10 . ASP . 321 1 11 . LYS . 321 1 12 . GLY . 321 1 13 . LYS . 321 1 14 . SER . 321 1 15 . ILE . 321 1 16 . GLN . 321 1 17 . ASP . 321 1 18 . LEU . 321 1 19 . ARG . 321 1 20 . ARG . 321 1 21 . ARG . 321 1 22 . PHE . 321 1 23 . PHE . 321 1 24 . LEU . 321 1 25 . HIS . 321 1 26 . HIS . 321 1 27 . LEU . 321 1 28 . ILE . 321 1 29 . ALA . 321 1 30 . GLU . 321 1 31 . ILE . 321 1 32 . HIS . 321 1 33 . THR . 321 1 34 . ALA . 321 1 35 . NH2 . 321 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 . ALA 1 1 321 1 . VAL 2 2 321 1 . SER 3 3 321 1 . GLU 4 4 321 1 . HIS 5 5 321 1 . GLN 6 6 321 1 . LEU 7 7 321 1 . LEU 8 8 321 1 . HIS 9 9 321 1 . ASP 10 10 321 1 . LYS 11 11 321 1 . GLY 12 12 321 1 . LYS 13 13 321 1 . SER 14 14 321 1 . ILE 15 15 321 1 . GLN 16 16 321 1 . ASP 17 17 321 1 . LEU 18 18 321 1 . ARG 19 19 321 1 . ARG 20 20 321 1 . ARG 21 21 321 1 . PHE 22 22 321 1 . PHE 23 23 321 1 . LEU 24 24 321 1 . HIS 25 25 321 1 . HIS 26 26 321 1 . LEU 27 27 321 1 . ILE 28 28 321 1 . ALA 29 29 321 1 . GLU 30 30 321 1 . ILE 31 31 321 1 . HIS 32 32 321 1 . THR 33 33 321 1 . ALA 34 34 321 1 . NH2 35 35 321 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 321 _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 $parathyroid-hormone-related_protein . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . 'lung cancer cell line (BEN)' . . . . . . . . . . . . . . . . 321 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 321 _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 $parathyroid-hormone-related_protein . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 321 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 321 NH2 N SMILES ACDLabs 10.04 321 NH2 [NH2] SMILES CACTVS 3.341 321 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 321 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 321 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 321 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 321 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 10.04 321 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 321 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 321 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 321 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 321 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 . 321 NH2 2 . SING N HN2 no N 2 . 321 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 321 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 321 _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 4.5 . pH 321 1 temperature 298 . K 321 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 321 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 321 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 321 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 321 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 321 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 321 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 321 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 321 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 ALA HA H 1 4.138 . . 1 . . . . . . . . 321 1 2 . 1 1 1 1 ALA HB1 H 1 1.517 . . 1 . . . . . . . . 321 1 3 . 1 1 1 1 ALA HB2 H 1 1.517 . . 1 . . . . . . . . 321 1 4 . 1 1 1 1 ALA HB3 H 1 1.517 . . 1 . . . . . . . . 321 1 5 . 1 1 2 2 VAL H H 1 8.519 . . 1 . . . . . . . . 321 1 6 . 1 1 2 2 VAL HA H 1 4.174 . . 1 . . . . . . . . 321 1 7 . 1 1 2 2 VAL HB H 1 2.07 . . 1 . . . . . . . . 321 1 8 . 1 1 2 2 VAL HG11 H 1 .931 . . 2 . . . . . . . . 321 1 9 . 1 1 2 2 VAL HG12 H 1 .931 . . 2 . . . . . . . . 321 1 10 . 1 1 2 2 VAL HG13 H 1 .931 . . 2 . . . . . . . . 321 1 11 . 1 1 2 2 VAL HG21 H 1 .946 . . 2 . . . . . . . . 321 1 12 . 1 1 2 2 VAL HG22 H 1 .946 . . 2 . . . . . . . . 321 1 13 . 1 1 2 2 VAL HG23 H 1 .946 . . 2 . . . . . . . . 321 1 14 . 1 1 3 3 SER H H 1 8.456 . . 1 . . . . . . . . 321 1 15 . 1 1 3 3 SER HA H 1 4.473 . . 1 . . . . . . . . 321 1 16 . 1 1 3 3 SER HB2 H 1 3.895 . . 2 . . . . . . . . 321 1 17 . 1 1 3 3 SER HB3 H 1 3.94 . . 2 . . . . . . . . 321 1 18 . 1 1 4 4 GLU H H 1 8.22 . . 1 . . . . . . . . 321 1 19 . 1 1 4 4 GLU HA H 1 4.22 . . 1 . . . . . . . . 321 1 20 . 1 1 4 4 GLU HB2 H 1 1.913 . . 2 . . . . . . . . 321 1 21 . 1 1 4 4 GLU HB3 H 1 2 . . 2 . . . . . . . . 321 1 22 . 1 1 4 4 GLU HG2 H 1 2.275 . . 2 . . . . . . . . 321 1 23 . 1 1 4 4 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 321 1 24 . 1 1 5 5 HIS H H 1 8.436 . . 1 . . . . . . . . 321 1 25 . 1 1 5 5 HIS HA H 1 4.66 . . 1 . . . . . . . . 321 1 26 . 1 1 5 5 HIS HB2 H 1 3.16 . . 2 . . . . . . . . 321 1 27 . 1 1 5 5 HIS HB3 H 1 3.267 . . 2 . . . . . . . . 321 1 28 . 1 1 5 5 HIS HD2 H 1 7.286 . . 1 . . . . . . . . 321 1 29 . 1 1 5 5 HIS HE1 H 1 8.606 . . 1 . . . . . . . . 321 1 30 . 1 1 6 6 GLN H H 1 8.36 . . 1 . . . . . . . . 321 1 31 . 1 1 6 6 GLN HA H 1 4.262 . . 1 . . . . . . . . 321 1 32 . 1 1 6 6 GLN HB2 H 1 1.973 . . 2 . . . . . . . . 321 1 33 . 1 1 6 6 GLN HB3 H 1 2.05 . . 2 . . . . . . . . 321 1 34 . 1 1 6 6 GLN HG2 H 1 2.342 . . 1 . . . . . . . . 321 1 35 . 1 1 6 6 GLN HG3 H 1 2.342 . . 1 . . . . . . . . 321 1 36 . 1 1 7 7 LEU H H 1 8.154 . . 1 . . . . . . . . 321 1 37 . 1 1 7 7 LEU HA H 1 4.282 . . 1 . . . . . . . . 321 1 38 . 1 1 7 7 LEU HB2 H 1 1.472 . . 1 . . . . . . . . 321 1 39 . 1 1 7 7 LEU HB3 H 1 1.472 . . 1 . . . . . . . . 321 1 40 . 1 1 7 7 LEU HG H 1 1.538 . . 1 . . . . . . . . 321 1 41 . 1 1 7 7 LEU HD11 H 1 .884 . . 2 . . . . . . . . 321 1 42 . 1 1 7 7 LEU HD12 H 1 .884 . . 2 . . . . . . . . 321 1 43 . 1 1 7 7 LEU HD13 H 1 .884 . . 2 . . . . . . . . 321 1 44 . 1 1 7 7 LEU HD21 H 1 .83 . . 2 . . . . . . . . 321 1 45 . 1 1 7 7 LEU HD22 H 1 .83 . . 2 . . . . . . . . 321 1 46 . 1 1 7 7 LEU HD23 H 1 .83 . . 2 . . . . . . . . 321 1 47 . 1 1 8 8 LEU H H 1 8.038 . . 1 . . . . . . . . 321 1 48 . 1 1 8 8 LEU HA H 1 4.159 . . 1 . . . . . . . . 321 1 49 . 1 1 8 8 LEU HB2 H 1 1.56 . . 1 . . . . . . . . 321 1 50 . 1 1 8 8 LEU HB3 H 1 1.56 . . 1 . . . . . . . . 321 1 51 . 1 1 8 8 LEU HG H 1 1.613 . . 1 . . . . . . . . 321 1 52 . 1 1 8 8 LEU HD11 H 1 .914 . . 2 . . . . . . . . 321 1 53 . 1 1 8 8 LEU HD12 H 1 .914 . . 2 . . . . . . . . 321 1 54 . 1 1 8 8 LEU HD13 H 1 .914 . . 2 . . . . . . . . 321 1 55 . 1 1 8 8 LEU HD21 H 1 .852 . . 2 . . . . . . . . 321 1 56 . 1 1 8 8 LEU HD22 H 1 .852 . . 2 . . . . . . . . 321 1 57 . 1 1 8 8 LEU HD23 H 1 .852 . . 2 . . . . . . . . 321 1 58 . 1 1 9 9 HIS H H 1 8.247 . . 1 . . . . . . . . 321 1 59 . 1 1 9 9 HIS HA H 1 4.575 . . 1 . . . . . . . . 321 1 60 . 1 1 9 9 HIS HB2 H 1 3.118 . . 2 . . . . . . . . 321 1 61 . 1 1 9 9 HIS HB3 H 1 3.229 . . 2 . . . . . . . . 321 1 62 . 1 1 9 9 HIS HD2 H 1 7.286 . . 1 . . . . . . . . 321 1 63 . 1 1 9 9 HIS HE1 H 1 8.591 . . 1 . . . . . . . . 321 1 64 . 1 1 10 10 ASP H H 1 8.24 . . 1 . . . . . . . . 321 1 65 . 1 1 10 10 ASP HA H 1 4.554 . . 1 . . . . . . . . 321 1 66 . 1 1 10 10 ASP HB2 H 1 2.721 . . 2 . . . . . . . . 321 1 67 . 1 1 10 10 ASP HB3 H 1 2.658 . . 2 . . . . . . . . 321 1 68 . 1 1 11 11 LYS H H 1 7.965 . . 1 . . . . . . . . 321 1 69 . 1 1 11 11 LYS HA H 1 4.192 . . 1 . . . . . . . . 321 1 70 . 1 1 11 11 LYS HB2 H 1 1.743 . . 2 . . . . . . . . 321 1 71 . 1 1 11 11 LYS HB3 H 1 1.873 . . 2 . . . . . . . . 321 1 72 . 1 1 11 11 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 321 1 73 . 1 1 11 11 LYS HG3 H 1 1.44 . . 1 . . . . . . . . 321 1 74 . 1 1 11 11 LYS HD2 H 1 1.671 . . 1 . . . . . . . . 321 1 75 . 1 1 11 11 LYS HD3 H 1 1.671 . . 1 . . . . . . . . 321 1 76 . 1 1 11 11 LYS HE2 H 1 2.975 . . 1 . . . . . . . . 321 1 77 . 1 1 11 11 LYS HE3 H 1 2.975 . . 1 . . . . . . . . 321 1 78 . 1 1 12 12 GLY H H 1 8.472 . . 1 . . . . . . . . 321 1 79 . 1 1 12 12 GLY HA2 H 1 3.936 . . 1 . . . . . . . . 321 1 80 . 1 1 12 12 GLY HA3 H 1 3.936 . . 1 . . . . . . . . 321 1 81 . 1 1 13 13 LYS H H 1 8.105 . . 1 . . . . . . . . 321 1 82 . 1 1 13 13 LYS HA H 1 4.36 . . 1 . . . . . . . . 321 1 83 . 1 1 13 13 LYS HB2 H 1 1.752 . . 2 . . . . . . . . 321 1 84 . 1 1 13 13 LYS HB3 H 1 1.882 . . 2 . . . . . . . . 321 1 85 . 1 1 13 13 LYS HG2 H 1 1.44 . . 1 . . . . . . . . 321 1 86 . 1 1 13 13 LYS HG3 H 1 1.44 . . 1 . . . . . . . . 321 1 87 . 1 1 13 13 LYS HD2 H 1 1.671 . . 1 . . . . . . . . 321 1 88 . 1 1 13 13 LYS HD3 H 1 1.671 . . 1 . . . . . . . . 321 1 89 . 1 1 13 13 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 321 1 90 . 1 1 13 13 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 321 1 91 . 1 1 14 14 SER H H 1 8.416 . . 1 . . . . . . . . 321 1 92 . 1 1 14 14 SER HA H 1 4.451 . . 1 . . . . . . . . 321 1 93 . 1 1 14 14 SER HB2 H 1 3.83 . . 2 . . . . . . . . 321 1 94 . 1 1 14 14 SER HB3 H 1 3.878 . . 2 . . . . . . . . 321 1 95 . 1 1 15 15 ILE H H 1 8.221 . . 1 . . . . . . . . 321 1 96 . 1 1 15 15 ILE HA H 1 4.104 . . 1 . . . . . . . . 321 1 97 . 1 1 15 15 ILE HB H 1 1.884 . . 1 . . . . . . . . 321 1 98 . 1 1 15 15 ILE HG12 H 1 1.231 . . 2 . . . . . . . . 321 1 99 . 1 1 15 15 ILE HG13 H 1 1.471 . . 2 . . . . . . . . 321 1 100 . 1 1 15 15 ILE HG21 H 1 .911 . . 1 . . . . . . . . 321 1 101 . 1 1 15 15 ILE HG22 H 1 .911 . . 1 . . . . . . . . 321 1 102 . 1 1 15 15 ILE HG23 H 1 .911 . . 1 . . . . . . . . 321 1 103 . 1 1 15 15 ILE HD11 H 1 .858 . . 1 . . . . . . . . 321 1 104 . 1 1 15 15 ILE HD12 H 1 .858 . . 1 . . . . . . . . 321 1 105 . 1 1 15 15 ILE HD13 H 1 .858 . . 1 . . . . . . . . 321 1 106 . 1 1 16 16 GLN H H 1 8.5 . . 1 . . . . . . . . 321 1 107 . 1 1 16 16 GLN HA H 1 4.25 . . 1 . . . . . . . . 321 1 108 . 1 1 16 16 GLN HB2 H 1 1.973 . . 2 . . . . . . . . 321 1 109 . 1 1 16 16 GLN HB3 H 1 2.05 . . 2 . . . . . . . . 321 1 110 . 1 1 16 16 GLN HG2 H 1 2.355 . . 1 . . . . . . . . 321 1 111 . 1 1 16 16 GLN HG3 H 1 2.355 . . 1 . . . . . . . . 321 1 112 . 1 1 17 17 ASP H H 1 8.352 . . 1 . . . . . . . . 321 1 113 . 1 1 17 17 ASP HA H 1 4.595 . . 1 . . . . . . . . 321 1 114 . 1 1 17 17 ASP HB2 H 1 2.617 . . 2 . . . . . . . . 321 1 115 . 1 1 17 17 ASP HB3 H 1 2.7 . . 2 . . . . . . . . 321 1 116 . 1 1 18 18 LEU H H 1 8.408 . . 1 . . . . . . . . 321 1 117 . 1 1 18 18 LEU HA H 1 4.29 . . 1 . . . . . . . . 321 1 118 . 1 1 18 18 LEU HB2 H 1 1.626 . . 1 . . . . . . . . 321 1 119 . 1 1 18 18 LEU HB3 H 1 1.626 . . 1 . . . . . . . . 321 1 120 . 1 1 18 18 LEU HG H 1 1.68 . . 1 . . . . . . . . 321 1 121 . 1 1 18 18 LEU HD11 H 1 .917 . . 2 . . . . . . . . 321 1 122 . 1 1 18 18 LEU HD12 H 1 .917 . . 2 . . . . . . . . 321 1 123 . 1 1 18 18 LEU HD13 H 1 .917 . . 2 . . . . . . . . 321 1 124 . 1 1 18 18 LEU HD21 H 1 .859 . . 2 . . . . . . . . 321 1 125 . 1 1 18 18 LEU HD22 H 1 .859 . . 2 . . . . . . . . 321 1 126 . 1 1 18 18 LEU HD23 H 1 .859 . . 2 . . . . . . . . 321 1 127 . 1 1 19 19 ARG H H 1 8.173 . . 1 . . . . . . . . 321 1 128 . 1 1 19 19 ARG HA H 1 4.208 . . 1 . . . . . . . . 321 1 129 . 1 1 19 19 ARG HB2 H 1 1.78 . . 2 . . . . . . . . 321 1 130 . 1 1 19 19 ARG HB3 H 1 1.886 . . 2 . . . . . . . . 321 1 131 . 1 1 19 19 ARG HG2 H 1 1.679 . . 1 . . . . . . . . 321 1 132 . 1 1 19 19 ARG HG3 H 1 1.679 . . 1 . . . . . . . . 321 1 133 . 1 1 19 19 ARG HD2 H 1 3.191 . . 1 . . . . . . . . 321 1 134 . 1 1 19 19 ARG HD3 H 1 3.191 . . 1 . . . . . . . . 321 1 135 . 1 1 20 20 ARG H H 1 8.094 . . 1 . . . . . . . . 321 1 136 . 1 1 20 20 ARG HA H 1 4.207 . . 1 . . . . . . . . 321 1 137 . 1 1 20 20 ARG HB2 H 1 1.631 . . 2 . . . . . . . . 321 1 138 . 1 1 20 20 ARG HB3 H 1 1.739 . . 2 . . . . . . . . 321 1 139 . 1 1 20 20 ARG HG2 H 1 1.475 . . 1 . . . . . . . . 321 1 140 . 1 1 20 20 ARG HG3 H 1 1.475 . . 1 . . . . . . . . 321 1 141 . 1 1 20 20 ARG HD2 H 1 3.111 . . 1 . . . . . . . . 321 1 142 . 1 1 20 20 ARG HD3 H 1 3.111 . . 1 . . . . . . . . 321 1 143 . 1 1 21 21 ARG H H 1 8.154 . . 1 . . . . . . . . 321 1 144 . 1 1 21 21 ARG HA H 1 4.196 . . 1 . . . . . . . . 321 1 145 . 1 1 21 21 ARG HB2 H 1 1.75 . . 2 . . . . . . . . 321 1 146 . 1 1 21 21 ARG HB3 H 1 1.84 . . 2 . . . . . . . . 321 1 147 . 1 1 21 21 ARG HG2 H 1 1.6 . . 1 . . . . . . . . 321 1 148 . 1 1 21 21 ARG HG3 H 1 1.6 . . 1 . . . . . . . . 321 1 149 . 1 1 21 21 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 321 1 150 . 1 1 21 21 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 321 1 151 . 1 1 22 22 PHE H H 1 8.072 . . 1 . . . . . . . . 321 1 152 . 1 1 22 22 PHE HA H 1 4.522 . . 1 . . . . . . . . 321 1 153 . 1 1 22 22 PHE HB2 H 1 2.983 . . 2 . . . . . . . . 321 1 154 . 1 1 22 22 PHE HB3 H 1 3.122 . . 2 . . . . . . . . 321 1 155 . 1 1 22 22 PHE HD1 H 1 7.108 . . 1 . . . . . . . . 321 1 156 . 1 1 22 22 PHE HD2 H 1 7.108 . . 1 . . . . . . . . 321 1 157 . 1 1 22 22 PHE HE1 H 1 7.268 . . 1 . . . . . . . . 321 1 158 . 1 1 22 22 PHE HE2 H 1 7.268 . . 1 . . . . . . . . 321 1 159 . 1 1 23 23 PHE H H 1 8.058 . . 1 . . . . . . . . 321 1 160 . 1 1 23 23 PHE HA H 1 4.522 . . 1 . . . . . . . . 321 1 161 . 1 1 23 23 PHE HB2 H 1 3.022 . . 2 . . . . . . . . 321 1 162 . 1 1 23 23 PHE HB3 H 1 3.155 . . 2 . . . . . . . . 321 1 163 . 1 1 23 23 PHE HD1 H 1 7.217 . . 1 . . . . . . . . 321 1 164 . 1 1 23 23 PHE HD2 H 1 7.217 . . 1 . . . . . . . . 321 1 165 . 1 1 23 23 PHE HE1 H 1 7.321 . . 1 . . . . . . . . 321 1 166 . 1 1 23 23 PHE HE2 H 1 7.321 . . 1 . . . . . . . . 321 1 167 . 1 1 24 24 LEU H H 1 8.299 . . 1 . . . . . . . . 321 1 168 . 1 1 24 24 LEU HA H 1 4.318 . . 1 . . . . . . . . 321 1 169 . 1 1 24 24 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 321 1 170 . 1 1 24 24 LEU HB3 H 1 1.55 . . 1 . . . . . . . . 321 1 171 . 1 1 24 24 LEU HG H 1 1.538 . . 1 . . . . . . . . 321 1 172 . 1 1 24 24 LEU HD11 H 1 .83 . . 2 . . . . . . . . 321 1 173 . 1 1 24 24 LEU HD12 H 1 .83 . . 2 . . . . . . . . 321 1 174 . 1 1 24 24 LEU HD13 H 1 .83 . . 2 . . . . . . . . 321 1 175 . 1 1 24 24 LEU HD21 H 1 .884 . . 2 . . . . . . . . 321 1 176 . 1 1 24 24 LEU HD22 H 1 .884 . . 2 . . . . . . . . 321 1 177 . 1 1 24 24 LEU HD23 H 1 .884 . . 2 . . . . . . . . 321 1 178 . 1 1 25 25 HIS H H 1 8.519 . . 1 . . . . . . . . 321 1 179 . 1 1 25 25 HIS HA H 1 4.64 . . 1 . . . . . . . . 321 1 180 . 1 1 25 25 HIS HB2 H 1 3.071 . . 2 . . . . . . . . 321 1 181 . 1 1 25 25 HIS HB3 H 1 3.2 . . 2 . . . . . . . . 321 1 182 . 1 1 25 25 HIS HD2 H 1 7.244 . . 1 . . . . . . . . 321 1 183 . 1 1 25 25 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 321 1 184 . 1 1 26 26 HIS H H 1 8.299 . . 1 . . . . . . . . 321 1 185 . 1 1 26 26 HIS HA H 1 4.63 . . 1 . . . . . . . . 321 1 186 . 1 1 26 26 HIS HB2 H 1 3.105 . . 2 . . . . . . . . 321 1 187 . 1 1 26 26 HIS HB3 H 1 3.225 . . 2 . . . . . . . . 321 1 188 . 1 1 26 26 HIS HD2 H 1 7.213 . . 1 . . . . . . . . 321 1 189 . 1 1 26 26 HIS HE1 H 1 8.544 . . 1 . . . . . . . . 321 1 190 . 1 1 27 27 LEU H H 1 8.135 . . 1 . . . . . . . . 321 1 191 . 1 1 27 27 LEU HA H 1 4.15 . . 1 . . . . . . . . 321 1 192 . 1 1 27 27 LEU HB2 H 1 1.405 . . 1 . . . . . . . . 321 1 193 . 1 1 27 27 LEU HB3 H 1 1.405 . . 1 . . . . . . . . 321 1 194 . 1 1 27 27 LEU HG H 1 1.48 . . 1 . . . . . . . . 321 1 195 . 1 1 27 27 LEU HD11 H 1 .824 . . 2 . . . . . . . . 321 1 196 . 1 1 27 27 LEU HD12 H 1 .824 . . 2 . . . . . . . . 321 1 197 . 1 1 27 27 LEU HD13 H 1 .824 . . 2 . . . . . . . . 321 1 198 . 1 1 27 27 LEU HD21 H 1 .894 . . 2 . . . . . . . . 321 1 199 . 1 1 27 27 LEU HD22 H 1 .894 . . 2 . . . . . . . . 321 1 200 . 1 1 27 27 LEU HD23 H 1 .894 . . 2 . . . . . . . . 321 1 201 . 1 1 28 28 ILE H H 1 8.14 . . 1 . . . . . . . . 321 1 202 . 1 1 28 28 ILE HA H 1 4.112 . . 1 . . . . . . . . 321 1 203 . 1 1 28 28 ILE HB H 1 1.817 . . 1 . . . . . . . . 321 1 204 . 1 1 28 28 ILE HG12 H 1 1.436 . . 2 . . . . . . . . 321 1 205 . 1 1 28 28 ILE HG13 H 1 1.146 . . 2 . . . . . . . . 321 1 206 . 1 1 28 28 ILE HG21 H 1 .885 . . 1 . . . . . . . . 321 1 207 . 1 1 28 28 ILE HG22 H 1 .885 . . 1 . . . . . . . . 321 1 208 . 1 1 28 28 ILE HG23 H 1 .885 . . 1 . . . . . . . . 321 1 209 . 1 1 28 28 ILE HD11 H 1 .833 . . 1 . . . . . . . . 321 1 210 . 1 1 28 28 ILE HD12 H 1 .833 . . 1 . . . . . . . . 321 1 211 . 1 1 28 28 ILE HD13 H 1 .833 . . 1 . . . . . . . . 321 1 212 . 1 1 29 29 ALA H H 1 8.315 . . 1 . . . . . . . . 321 1 213 . 1 1 29 29 ALA HA H 1 4.296 . . 1 . . . . . . . . 321 1 214 . 1 1 29 29 ALA HB1 H 1 1.394 . . 1 . . . . . . . . 321 1 215 . 1 1 29 29 ALA HB2 H 1 1.394 . . 1 . . . . . . . . 321 1 216 . 1 1 29 29 ALA HB3 H 1 1.394 . . 1 . . . . . . . . 321 1 217 . 1 1 30 30 GLU H H 1 8.318 . . 1 . . . . . . . . 321 1 218 . 1 1 30 30 GLU HA H 1 4.232 . . 1 . . . . . . . . 321 1 219 . 1 1 30 30 GLU HB2 H 1 1.909 . . 2 . . . . . . . . 321 1 220 . 1 1 30 30 GLU HB3 H 1 1.998 . . 2 . . . . . . . . 321 1 221 . 1 1 30 30 GLU HG2 H 1 2.24 . . 2 . . . . . . . . 321 1 222 . 1 1 30 30 GLU HG3 H 1 2.275 . . 2 . . . . . . . . 321 1 223 . 1 1 31 31 ILE H H 1 8.126 . . 1 . . . . . . . . 321 1 224 . 1 1 31 31 ILE HA H 1 4.115 . . 1 . . . . . . . . 321 1 225 . 1 1 31 31 ILE HB H 1 1.784 . . 1 . . . . . . . . 321 1 226 . 1 1 31 31 ILE HG12 H 1 1.382 . . 2 . . . . . . . . 321 1 227 . 1 1 31 31 ILE HG13 H 1 1.135 . . 2 . . . . . . . . 321 1 228 . 1 1 31 31 ILE HG21 H 1 .831 . . 1 . . . . . . . . 321 1 229 . 1 1 31 31 ILE HG22 H 1 .831 . . 1 . . . . . . . . 321 1 230 . 1 1 31 31 ILE HG23 H 1 .831 . . 1 . . . . . . . . 321 1 231 . 1 1 31 31 ILE HD11 H 1 .824 . . 1 . . . . . . . . 321 1 232 . 1 1 31 31 ILE HD12 H 1 .824 . . 1 . . . . . . . . 321 1 233 . 1 1 31 31 ILE HD13 H 1 .824 . . 1 . . . . . . . . 321 1 234 . 1 1 32 32 HIS H H 1 8.63 . . 1 . . . . . . . . 321 1 235 . 1 1 32 32 HIS HA H 1 4.825 . . 1 . . . . . . . . 321 1 236 . 1 1 32 32 HIS HB2 H 1 3.163 . . 2 . . . . . . . . 321 1 237 . 1 1 32 32 HIS HB3 H 1 3.287 . . 2 . . . . . . . . 321 1 238 . 1 1 32 32 HIS HD2 H 1 7.272 . . 1 . . . . . . . . 321 1 239 . 1 1 32 32 HIS HE1 H 1 8.602 . . 1 . . . . . . . . 321 1 240 . 1 1 33 33 THR H H 1 8.212 . . 1 . . . . . . . . 321 1 241 . 1 1 33 33 THR HA H 1 4.307 . . 1 . . . . . . . . 321 1 242 . 1 1 33 33 THR HB H 1 4.185 . . 1 . . . . . . . . 321 1 243 . 1 1 33 33 THR HG21 H 1 1.182 . . 1 . . . . . . . . 321 1 244 . 1 1 33 33 THR HG22 H 1 1.182 . . 1 . . . . . . . . 321 1 245 . 1 1 33 33 THR HG23 H 1 1.182 . . 1 . . . . . . . . 321 1 246 . 1 1 34 34 ALA H H 1 8.23 . . 1 . . . . . . . . 321 1 247 . 1 1 34 34 ALA HA H 1 4.291 . . 1 . . . . . . . . 321 1 248 . 1 1 34 34 ALA HB1 H 1 1.337 . . 1 . . . . . . . . 321 1 249 . 1 1 34 34 ALA HB2 H 1 1.337 . . 1 . . . . . . . . 321 1 250 . 1 1 34 34 ALA HB3 H 1 1.337 . . 1 . . . . . . . . 321 1 stop_ save_