data_1403 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1403 _Entry.Title ; Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics ; _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 Alexander Breeze . L. . 1403 2 Timothy Harvey . S. . 1403 3 Renzo Bazzo . . . 1403 4 Iain Campbell . D. . 1403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 238 1403 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 . . 2010-06-14 . update BMRB 'Complete natural source information' 1403 6 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 1403 5 . . 2006-09-09 . update BMRB 'Updated non-standard residue nomenclature' 1403 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1403 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1403 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1403 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1403 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1403 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Breeze, Alexander L., Harvey, Timothy S., Bazzo, Renzo, Campbell, Iain D., "Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics," Biochemistry 30 (2), 575-582 (1991). ; _Citation.Title ; Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 30 _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 575 _Citation.Page_last 582 _Citation.Year 1991 _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 Alexander Breeze . L. . 1403 1 2 Timothy Harvey . S. . 1403 1 3 Renzo Bazzo . . . 1403 1 4 Iain Campbell . D. . 1403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_calcitonin_C _Assembly.Sf_category assembly _Assembly.Sf_framecode system_calcitonin_C _Assembly.Entry_ID 1403 _Assembly.ID 1 _Assembly.Name 'calcitonin C' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 'calcitonin C' 1 $calcitonin_C . . . . . . . . . 1403 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'calcitonin C' system 1403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calcitonin_C _Entity.Sf_category entity _Entity.Sf_framecode calcitonin_C _Entity.Entry_ID 1403 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'calcitonin C' _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 ; XACDTATCVTHRLAGLLSRS GGVVKNNFVPTNVGSKAFX ; _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 39 _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 2015-11-26 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 EMBL CAA26190 . "prepro calcitonin gene related peptide [Homo sapiens]" . . . . . 94.87 53 100.00 100.00 6.33e-17 . . . . 1403 1 2 no EMBL CAA34070 . "cgrp propeptide [Homo sapiens]" . . . . . 94.87 128 100.00 100.00 3.52e-17 . . . . 1403 1 3 no GB AAA51912 . "alpha-calcitonin related peptide, partial [Homo sapiens]" . . . . . 94.87 52 100.00 100.00 6.98e-17 . . . . 1403 1 4 no GB AAA51914 . "preprocalcitonin gene-related protein [Homo sapiens]" . . . . . 94.87 128 100.00 100.00 3.52e-17 . . . . 1403 1 5 no GB AAA52011 . "calcitonin gene related protein, partial [Homo sapiens]" . . . . . 94.87 72 100.00 100.00 1.32e-17 . . . . 1403 1 6 no GB AAA52012 . "calcitonin-related peptide, partial [Homo sapiens]" . . . . . 94.87 52 100.00 100.00 6.98e-17 . . . . 1403 1 7 no GB EAW68469 . "calcitonin/calcitonin-related polypeptide, alpha, isoform CRA_b [Homo sapiens]" . . . . . 94.87 128 100.00 100.00 3.52e-17 . . . . 1403 1 8 no PRF 1005250A . "calcitonin gene related peptide" . . . . . 94.87 37 100.00 100.00 1.45e-16 . . . . 1403 1 9 no REF NP_001029125 . "calcitonin gene-related peptide 1 isoform alpha-CGRP preproprotein [Homo sapiens]" . . . . . 94.87 128 100.00 100.00 3.52e-17 . . . . 1403 1 10 no REF XP_003282389 . "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Nomascus leucogenys]" . . . . . 94.87 128 100.00 100.00 2.23e-17 . . . . 1403 1 11 no REF XP_004050795 . "PREDICTED: calcitonin gene-related peptide 1 isoform 3 [Gorilla gorilla gorilla]" . . . . . 94.87 128 100.00 100.00 5.05e-17 . . . . 1403 1 12 no REF XP_008004177 . "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Chlorocebus sabaeus]" . . . . . 94.87 243 100.00 100.00 2.92e-16 . . . . 1403 1 13 no REF XP_008969708 . "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Pan paniscus]" . . . . . 94.87 128 100.00 100.00 3.52e-17 . . . . 1403 1 14 no SP P06881 . "RecName: Full=Calcitonin gene-related peptide 1; AltName: Full=Alpha-type CGRP; AltName: Full=Calcitonin gene-related peptide I" . . . . . 94.87 128 100.00 100.00 5.98e-17 . . . . 1403 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'calcitonin C' common 1403 1 'calcitonin-gene-related peptide (hCGRP-1)' variant 1403 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 1 NH2 . 1403 1 2 2 ALA . 1403 1 3 3 CYS . 1403 1 4 4 ASP . 1403 1 5 5 THR . 1403 1 6 6 ALA . 1403 1 7 7 THR . 1403 1 8 8 CYS . 1403 1 9 9 VAL . 1403 1 10 10 THR . 1403 1 11 11 HIS . 1403 1 12 12 ARG . 1403 1 13 13 LEU . 1403 1 14 14 ALA . 1403 1 15 15 GLY . 1403 1 16 16 LEU . 1403 1 17 17 LEU . 1403 1 18 18 SER . 1403 1 19 19 ARG . 1403 1 20 20 SER . 1403 1 21 21 GLY . 1403 1 22 22 GLY . 1403 1 23 23 VAL . 1403 1 24 24 VAL . 1403 1 25 25 LYS . 1403 1 26 26 ASN . 1403 1 27 27 ASN . 1403 1 28 28 PHE . 1403 1 29 29 VAL . 1403 1 30 30 PRO . 1403 1 31 31 THR . 1403 1 32 32 ASN . 1403 1 33 33 VAL . 1403 1 34 34 GLY . 1403 1 35 35 SER . 1403 1 36 36 LYS . 1403 1 37 37 ALA . 1403 1 38 38 PHE . 1403 1 39 39 NH2 . 1403 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 . NH2 1 1 1403 1 . ALA 2 2 1403 1 . CYS 3 3 1403 1 . ASP 4 4 1403 1 . THR 5 5 1403 1 . ALA 6 6 1403 1 . THR 7 7 1403 1 . CYS 8 8 1403 1 . VAL 9 9 1403 1 . THR 10 10 1403 1 . HIS 11 11 1403 1 . ARG 12 12 1403 1 . LEU 13 13 1403 1 . ALA 14 14 1403 1 . GLY 15 15 1403 1 . LEU 16 16 1403 1 . LEU 17 17 1403 1 . SER 18 18 1403 1 . ARG 19 19 1403 1 . SER 20 20 1403 1 . GLY 21 21 1403 1 . GLY 22 22 1403 1 . VAL 23 23 1403 1 . VAL 24 24 1403 1 . LYS 25 25 1403 1 . ASN 26 26 1403 1 . ASN 27 27 1403 1 . PHE 28 28 1403 1 . VAL 29 29 1403 1 . PRO 30 30 1403 1 . THR 31 31 1403 1 . ASN 32 32 1403 1 . VAL 33 33 1403 1 . GLY 34 34 1403 1 . SER 35 35 1403 1 . LYS 36 36 1403 1 . ALA 37 37 1403 1 . PHE 38 38 1403 1 . NH2 39 39 1403 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 1403 _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 $calcitonin_C . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . . . . . . . . . . . . . . . . . . 1403 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 1403 _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 $calcitonin_C . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1403 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 1403 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 1403 NH2 N SMILES ACDLabs 10.04 1403 NH2 [NH2] SMILES CACTVS 3.341 1403 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 1403 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 1403 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1403 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 1403 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 1403 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1403 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 . 1403 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 1403 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 1403 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 . 1403 NH2 2 . SING N HN2 no N 2 . 1403 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1403 _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 1403 _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 3.7 . pH 1403 1 temperature 300 . K 1403 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 1403 _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 . . . . . . . . . . . . . . . . 1403 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 1403 _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 . CF3CD2OD CDH . . . . ppm 3.88 . . . . . . . . . . . . 1403 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 1403 _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 . 1403 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA HA H 1 1.47 . . 1 . . . . . . . . 1403 1 2 . 1 1 2 2 ALA HB1 H 1 4 . . 1 . . . . . . . . 1403 1 3 . 1 1 2 2 ALA HB2 H 1 4 . . 1 . . . . . . . . 1403 1 4 . 1 1 2 2 ALA HB3 H 1 4 . . 1 . . . . . . . . 1403 1 5 . 1 1 3 3 CYS H H 1 8.77 . . 1 . . . . . . . . 1403 1 6 . 1 1 3 3 CYS HA H 1 4.84 . . 1 . . . . . . . . 1403 1 7 . 1 1 3 3 CYS HB2 H 1 3.11 . . 2 . . . . . . . . 1403 1 8 . 1 1 3 3 CYS HB3 H 1 3.02 . . 2 . . . . . . . . 1403 1 9 . 1 1 4 4 ASP H H 1 8.64 . . 1 . . . . . . . . 1403 1 10 . 1 1 4 4 ASP HA H 1 4.83 . . 1 . . . . . . . . 1403 1 11 . 1 1 4 4 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 1403 1 12 . 1 1 4 4 ASP HB3 H 1 2.7 . . 2 . . . . . . . . 1403 1 13 . 1 1 5 5 THR H H 1 7.36 . . 1 . . . . . . . . 1403 1 14 . 1 1 5 5 THR HA H 1 4.55 . . 1 . . . . . . . . 1403 1 15 . 1 1 5 5 THR HB H 1 4.57 . . 1 . . . . . . . . 1403 1 16 . 1 1 5 5 THR HG21 H 1 1.32 . . 1 . . . . . . . . 1403 1 17 . 1 1 5 5 THR HG22 H 1 1.32 . . 1 . . . . . . . . 1403 1 18 . 1 1 5 5 THR HG23 H 1 1.32 . . 1 . . . . . . . . 1403 1 19 . 1 1 6 6 ALA H H 1 8.92 . . 1 . . . . . . . . 1403 1 20 . 1 1 6 6 ALA HA H 1 4.05 . . 1 . . . . . . . . 1403 1 21 . 1 1 6 6 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 1403 1 22 . 1 1 6 6 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 1403 1 23 . 1 1 6 6 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 1403 1 24 . 1 1 7 7 THR H H 1 8.03 . . 1 . . . . . . . . 1403 1 25 . 1 1 7 7 THR HA H 1 3.89 . . 1 . . . . . . . . 1403 1 26 . 1 1 7 7 THR HB H 1 4 . . 1 . . . . . . . . 1403 1 27 . 1 1 7 7 THR HG21 H 1 1.13 . . 1 . . . . . . . . 1403 1 28 . 1 1 7 7 THR HG22 H 1 1.13 . . 1 . . . . . . . . 1403 1 29 . 1 1 7 7 THR HG23 H 1 1.13 . . 1 . . . . . . . . 1403 1 30 . 1 1 8 8 CYS H H 1 7.68 . . 1 . . . . . . . . 1403 1 31 . 1 1 8 8 CYS HA H 1 4.12 . . 1 . . . . . . . . 1403 1 32 . 1 1 8 8 CYS HB2 H 1 3.35 . . 2 . . . . . . . . 1403 1 33 . 1 1 8 8 CYS HB3 H 1 3.19 . . 2 . . . . . . . . 1403 1 34 . 1 1 9 9 VAL H H 1 8.36 . . 1 . . . . . . . . 1403 1 35 . 1 1 9 9 VAL HA H 1 3.53 . . 1 . . . . . . . . 1403 1 36 . 1 1 9 9 VAL HB H 1 2.05 . . 1 . . . . . . . . 1403 1 37 . 1 1 9 9 VAL HG11 H 1 0.98 . . 2 . . . . . . . . 1403 1 38 . 1 1 9 9 VAL HG12 H 1 0.98 . . 2 . . . . . . . . 1403 1 39 . 1 1 9 9 VAL HG13 H 1 0.98 . . 2 . . . . . . . . 1403 1 40 . 1 1 9 9 VAL HG21 H 1 0.9 . . 2 . . . . . . . . 1403 1 41 . 1 1 9 9 VAL HG22 H 1 0.9 . . 2 . . . . . . . . 1403 1 42 . 1 1 9 9 VAL HG23 H 1 0.9 . . 2 . . . . . . . . 1403 1 43 . 1 1 10 10 THR H H 1 8.28 . . 1 . . . . . . . . 1403 1 44 . 1 1 10 10 THR HA H 1 3.88 . . 1 . . . . . . . . 1403 1 45 . 1 1 10 10 THR HB H 1 4.15 . . 1 . . . . . . . . 1403 1 46 . 1 1 10 10 THR HG21 H 1 1.24 . . 1 . . . . . . . . 1403 1 47 . 1 1 10 10 THR HG22 H 1 1.24 . . 1 . . . . . . . . 1403 1 48 . 1 1 10 10 THR HG23 H 1 1.24 . . 1 . . . . . . . . 1403 1 49 . 1 1 11 11 HIS H H 1 7.83 . . 1 . . . . . . . . 1403 1 50 . 1 1 11 11 HIS HA H 1 4.3 . . 1 . . . . . . . . 1403 1 51 . 1 1 11 11 HIS HB2 H 1 3.34 . . 2 . . . . . . . . 1403 1 52 . 1 1 11 11 HIS HB3 H 1 3.28 . . 2 . . . . . . . . 1403 1 53 . 1 1 11 11 HIS HD2 H 1 7.28 . . 1 . . . . . . . . 1403 1 54 . 1 1 11 11 HIS HE1 H 1 8.49 . . 1 . . . . . . . . 1403 1 55 . 1 1 12 12 ARG H H 1 8.19 . . 1 . . . . . . . . 1403 1 56 . 1 1 12 12 ARG HA H 1 4.11 . . 1 . . . . . . . . 1403 1 57 . 1 1 12 12 ARG HB2 H 1 2.06 . . 2 . . . . . . . . 1403 1 58 . 1 1 12 12 ARG HB3 H 1 1.96 . . 2 . . . . . . . . 1403 1 59 . 1 1 12 12 ARG HG2 H 1 1.84 . . 2 . . . . . . . . 1403 1 60 . 1 1 12 12 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 1403 1 61 . 1 1 12 12 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 1403 1 62 . 1 1 12 12 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 1403 1 63 . 1 1 12 12 ARG HE H 1 7.12 . . 1 . . . . . . . . 1403 1 64 . 1 1 13 13 LEU H H 1 8.41 . . 1 . . . . . . . . 1403 1 65 . 1 1 13 13 LEU HA H 1 4.09 . . 1 . . . . . . . . 1403 1 66 . 1 1 13 13 LEU HB2 H 1 1.74 . . 2 . . . . . . . . 1403 1 67 . 1 1 13 13 LEU HB3 H 1 1.62 . . 2 . . . . . . . . 1403 1 68 . 1 1 13 13 LEU HG H 1 1.7 . . 1 . . . . . . . . 1403 1 69 . 1 1 13 13 LEU HD11 H 1 0.83 . . 2 . . . . . . . . 1403 1 70 . 1 1 13 13 LEU HD12 H 1 0.83 . . 2 . . . . . . . . 1403 1 71 . 1 1 13 13 LEU HD13 H 1 0.83 . . 2 . . . . . . . . 1403 1 72 . 1 1 13 13 LEU HD21 H 1 0.81 . . 2 . . . . . . . . 1403 1 73 . 1 1 13 13 LEU HD22 H 1 0.81 . . 2 . . . . . . . . 1403 1 74 . 1 1 13 13 LEU HD23 H 1 0.81 . . 2 . . . . . . . . 1403 1 75 . 1 1 14 14 ALA H H 1 8.21 . . 1 . . . . . . . . 1403 1 76 . 1 1 14 14 ALA HA H 1 3.97 . . 1 . . . . . . . . 1403 1 77 . 1 1 14 14 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 1403 1 78 . 1 1 14 14 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 1403 1 79 . 1 1 14 14 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 1403 1 80 . 1 1 15 15 GLY H H 1 7.9 . . 1 . . . . . . . . 1403 1 81 . 1 1 15 15 GLY HA2 H 1 3.84 . . 2 . . . . . . . . 1403 1 82 . 1 1 15 15 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 1403 1 83 . 1 1 16 16 LEU H H 1 7.9 . . 1 . . . . . . . . 1403 1 84 . 1 1 16 16 LEU HA H 1 4.13 . . 1 . . . . . . . . 1403 1 85 . 1 1 16 16 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 1403 1 86 . 1 1 16 16 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 1403 1 87 . 1 1 16 16 LEU HG H 1 1.68 . . 1 . . . . . . . . 1403 1 88 . 1 1 16 16 LEU HD11 H 1 0.86 . . 1 . . . . . . . . 1403 1 89 . 1 1 16 16 LEU HD12 H 1 0.86 . . 1 . . . . . . . . 1403 1 90 . 1 1 16 16 LEU HD13 H 1 0.86 . . 1 . . . . . . . . 1403 1 91 . 1 1 16 16 LEU HD21 H 1 0.86 . . 1 . . . . . . . . 1403 1 92 . 1 1 16 16 LEU HD22 H 1 0.86 . . 1 . . . . . . . . 1403 1 93 . 1 1 16 16 LEU HD23 H 1 0.86 . . 1 . . . . . . . . 1403 1 94 . 1 1 17 17 LEU H H 1 8.55 . . 1 . . . . . . . . 1403 1 95 . 1 1 17 17 LEU HA H 1 4.05 . . 1 . . . . . . . . 1403 1 96 . 1 1 17 17 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 1403 1 97 . 1 1 17 17 LEU HB3 H 1 1.44 . . 2 . . . . . . . . 1403 1 98 . 1 1 17 17 LEU HG H 1 1.74 . . 1 . . . . . . . . 1403 1 99 . 1 1 17 17 LEU HD11 H 1 0.78 . . 1 . . . . . . . . 1403 1 100 . 1 1 17 17 LEU HD12 H 1 0.78 . . 1 . . . . . . . . 1403 1 101 . 1 1 17 17 LEU HD13 H 1 0.78 . . 1 . . . . . . . . 1403 1 102 . 1 1 17 17 LEU HD21 H 1 0.78 . . 1 . . . . . . . . 1403 1 103 . 1 1 17 17 LEU HD22 H 1 0.78 . . 1 . . . . . . . . 1403 1 104 . 1 1 17 17 LEU HD23 H 1 0.78 . . 1 . . . . . . . . 1403 1 105 . 1 1 18 18 SER H H 1 8.01 . . 1 . . . . . . . . 1403 1 106 . 1 1 18 18 SER HA H 1 4.24 . . 1 . . . . . . . . 1403 1 107 . 1 1 18 18 SER HB2 H 1 4.01 . . 2 . . . . . . . . 1403 1 108 . 1 1 18 18 SER HB3 H 1 3.97 . . 2 . . . . . . . . 1403 1 109 . 1 1 19 19 ARG H H 1 7.69 . . 1 . . . . . . . . 1403 1 110 . 1 1 19 19 ARG HA H 1 4.32 . . 1 . . . . . . . . 1403 1 111 . 1 1 19 19 ARG HB2 H 1 1.96 . . 2 . . . . . . . . 1403 1 112 . 1 1 19 19 ARG HB3 H 1 1.87 . . 2 . . . . . . . . 1403 1 113 . 1 1 19 19 ARG HG2 H 1 1.76 . . 2 . . . . . . . . 1403 1 114 . 1 1 19 19 ARG HG3 H 1 1.69 . . 2 . . . . . . . . 1403 1 115 . 1 1 19 19 ARG HD2 H 1 3.15 . . 1 . . . . . . . . 1403 1 116 . 1 1 19 19 ARG HD3 H 1 3.15 . . 1 . . . . . . . . 1403 1 117 . 1 1 19 19 ARG HE H 1 7.14 . . 1 . . . . . . . . 1403 1 118 . 1 1 20 20 SER H H 1 7.94 . . 1 . . . . . . . . 1403 1 119 . 1 1 20 20 SER HA H 1 4.41 . . 1 . . . . . . . . 1403 1 120 . 1 1 20 20 SER HB2 H 1 3.97 . . 2 . . . . . . . . 1403 1 121 . 1 1 20 20 SER HB3 H 1 3.92 . . 2 . . . . . . . . 1403 1 122 . 1 1 21 21 GLY H H 1 8.12 . . 1 . . . . . . . . 1403 1 123 . 1 1 21 21 GLY HA2 H 1 3.98 . . 2 . . . . . . . . 1403 1 124 . 1 1 21 21 GLY HA3 H 1 3.9 . . 2 . . . . . . . . 1403 1 125 . 1 1 22 22 GLY H H 1 8.11 . . 1 . . . . . . . . 1403 1 126 . 1 1 22 22 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 1403 1 127 . 1 1 22 22 GLY HA3 H 1 3.85 . . 2 . . . . . . . . 1403 1 128 . 1 1 23 23 VAL H H 1 7.69 . . 1 . . . . . . . . 1403 1 129 . 1 1 23 23 VAL HA H 1 4.03 . . 1 . . . . . . . . 1403 1 130 . 1 1 23 23 VAL HB H 1 2.06 . . 1 . . . . . . . . 1403 1 131 . 1 1 23 23 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 1403 1 132 . 1 1 23 23 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 1403 1 133 . 1 1 23 23 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 1403 1 134 . 1 1 23 23 VAL HG21 H 1 0.89 . . 2 . . . . . . . . 1403 1 135 . 1 1 23 23 VAL HG22 H 1 0.89 . . 2 . . . . . . . . 1403 1 136 . 1 1 23 23 VAL HG23 H 1 0.89 . . 2 . . . . . . . . 1403 1 137 . 1 1 24 24 VAL H H 1 7.81 . . 1 . . . . . . . . 1403 1 138 . 1 1 24 24 VAL HA H 1 4 . . 1 . . . . . . . . 1403 1 139 . 1 1 24 24 VAL HB H 1 2.04 . . 1 . . . . . . . . 1403 1 140 . 1 1 24 24 VAL HG11 H 1 0.88 . . 1 . . . . . . . . 1403 1 141 . 1 1 24 24 VAL HG12 H 1 0.88 . . 1 . . . . . . . . 1403 1 142 . 1 1 24 24 VAL HG13 H 1 0.88 . . 1 . . . . . . . . 1403 1 143 . 1 1 24 24 VAL HG21 H 1 0.88 . . 1 . . . . . . . . 1403 1 144 . 1 1 24 24 VAL HG22 H 1 0.88 . . 1 . . . . . . . . 1403 1 145 . 1 1 24 24 VAL HG23 H 1 0.88 . . 1 . . . . . . . . 1403 1 146 . 1 1 25 25 LYS H H 1 8.03 . . 1 . . . . . . . . 1403 1 147 . 1 1 25 25 LYS HA H 1 4.24 . . 1 . . . . . . . . 1403 1 148 . 1 1 25 25 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 1403 1 149 . 1 1 25 25 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 1403 1 150 . 1 1 25 25 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 1403 1 151 . 1 1 25 25 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 1403 1 152 . 1 1 25 25 LYS HD2 H 1 1.65 . . 2 . . . . . . . . 1403 1 153 . 1 1 25 25 LYS HD3 H 1 1.63 . . 2 . . . . . . . . 1403 1 154 . 1 1 25 25 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 1403 1 155 . 1 1 25 25 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 1403 1 156 . 1 1 25 25 LYS HZ1 H 1 7.5 . . 1 . . . . . . . . 1403 1 157 . 1 1 25 25 LYS HZ2 H 1 7.5 . . 1 . . . . . . . . 1403 1 158 . 1 1 25 25 LYS HZ3 H 1 7.5 . . 1 . . . . . . . . 1403 1 159 . 1 1 26 26 ASN H H 1 8.1 . . 1 . . . . . . . . 1403 1 160 . 1 1 26 26 ASN HA H 1 4.6 . . 1 . . . . . . . . 1403 1 161 . 1 1 26 26 ASN HB2 H 1 2.73 . . 2 . . . . . . . . 1403 1 162 . 1 1 26 26 ASN HB3 H 1 2.67 . . 2 . . . . . . . . 1403 1 163 . 1 1 26 26 ASN HD21 H 1 7.39 . . 2 . . . . . . . . 1403 1 164 . 1 1 26 26 ASN HD22 H 1 6.63 . . 2 . . . . . . . . 1403 1 165 . 1 1 27 27 ASN H H 1 8.13 . . 1 . . . . . . . . 1403 1 166 . 1 1 27 27 ASN HA H 1 4.63 . . 1 . . . . . . . . 1403 1 167 . 1 1 27 27 ASN HB2 H 1 2.61 . . 2 . . . . . . . . 1403 1 168 . 1 1 27 27 ASN HB3 H 1 2.67 . . 2 . . . . . . . . 1403 1 169 . 1 1 27 27 ASN HD21 H 1 7.3 . . 2 . . . . . . . . 1403 1 170 . 1 1 27 27 ASN HD22 H 1 6.61 . . 2 . . . . . . . . 1403 1 171 . 1 1 28 28 PHE H H 1 7.97 . . 1 . . . . . . . . 1403 1 172 . 1 1 28 28 PHE HA H 1 4.55 . . 1 . . . . . . . . 1403 1 173 . 1 1 28 28 PHE HB2 H 1 3.07 . . 2 . . . . . . . . 1403 1 174 . 1 1 28 28 PHE HB3 H 1 3.01 . . 2 . . . . . . . . 1403 1 175 . 1 1 28 28 PHE HD1 H 1 7.18 . . 1 . . . . . . . . 1403 1 176 . 1 1 28 28 PHE HD2 H 1 7.18 . . 1 . . . . . . . . 1403 1 177 . 1 1 29 29 VAL H H 1 7.62 . . 1 . . . . . . . . 1403 1 178 . 1 1 29 29 VAL HA H 1 4.3 . . 1 . . . . . . . . 1403 1 179 . 1 1 29 29 VAL HB H 1 1.98 . . 1 . . . . . . . . 1403 1 180 . 1 1 29 29 VAL HG11 H 1 0.88 . . 2 . . . . . . . . 1403 1 181 . 1 1 29 29 VAL HG12 H 1 0.88 . . 2 . . . . . . . . 1403 1 182 . 1 1 29 29 VAL HG13 H 1 0.88 . . 2 . . . . . . . . 1403 1 183 . 1 1 29 29 VAL HG21 H 1 0.85 . . 2 . . . . . . . . 1403 1 184 . 1 1 29 29 VAL HG22 H 1 0.85 . . 2 . . . . . . . . 1403 1 185 . 1 1 29 29 VAL HG23 H 1 0.85 . . 2 . . . . . . . . 1403 1 186 . 1 1 30 30 PRO HA H 1 4.36 . . 1 . . . . . . . . 1403 1 187 . 1 1 30 30 PRO HB2 H 1 2.22 . . 2 . . . . . . . . 1403 1 188 . 1 1 30 30 PRO HB3 H 1 1.94 . . 2 . . . . . . . . 1403 1 189 . 1 1 30 30 PRO HG2 H 1 1.99 . . 1 . . . . . . . . 1403 1 190 . 1 1 30 30 PRO HG3 H 1 1.99 . . 1 . . . . . . . . 1403 1 191 . 1 1 30 30 PRO HD2 H 1 3.66 . . 2 . . . . . . . . 1403 1 192 . 1 1 30 30 PRO HD3 H 1 3.55 . . 2 . . . . . . . . 1403 1 193 . 1 1 31 31 THR H H 1 7.78 . . 1 . . . . . . . . 1403 1 194 . 1 1 31 31 THR HA H 1 4.21 . . 1 . . . . . . . . 1403 1 195 . 1 1 31 31 THR HB H 1 4.19 . . 1 . . . . . . . . 1403 1 196 . 1 1 31 31 THR HG21 H 1 1.17 . . 1 . . . . . . . . 1403 1 197 . 1 1 31 31 THR HG22 H 1 1.17 . . 1 . . . . . . . . 1403 1 198 . 1 1 31 31 THR HG23 H 1 1.17 . . 1 . . . . . . . . 1403 1 199 . 1 1 32 32 ASN H H 1 8.23 . . 1 . . . . . . . . 1403 1 200 . 1 1 32 32 ASN HA H 1 4.69 . . 1 . . . . . . . . 1403 1 201 . 1 1 32 32 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 1403 1 202 . 1 1 32 32 ASN HB3 H 1 2.76 . . 2 . . . . . . . . 1403 1 203 . 1 1 32 32 ASN HD21 H 1 7.42 . . 2 . . . . . . . . 1403 1 204 . 1 1 32 32 ASN HD22 H 1 6.66 . . 2 . . . . . . . . 1403 1 205 . 1 1 33 33 VAL H H 1 7.84 . . 1 . . . . . . . . 1403 1 206 . 1 1 33 33 VAL HA H 1 4 . . 1 . . . . . . . . 1403 1 207 . 1 1 33 33 VAL HB H 1 2.08 . . 1 . . . . . . . . 1403 1 208 . 1 1 33 33 VAL HG11 H 1 0.9 . . 2 . . . . . . . . 1403 1 209 . 1 1 33 33 VAL HG12 H 1 0.9 . . 2 . . . . . . . . 1403 1 210 . 1 1 33 33 VAL HG13 H 1 0.9 . . 2 . . . . . . . . 1403 1 211 . 1 1 33 33 VAL HG21 H 1 0.88 . . 2 . . . . . . . . 1403 1 212 . 1 1 33 33 VAL HG22 H 1 0.88 . . 2 . . . . . . . . 1403 1 213 . 1 1 33 33 VAL HG23 H 1 0.88 . . 2 . . . . . . . . 1403 1 214 . 1 1 34 34 GLY H H 1 8.24 . . 1 . . . . . . . . 1403 1 215 . 1 1 34 34 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 1403 1 216 . 1 1 34 34 GLY HA3 H 1 3.86 . . 2 . . . . . . . . 1403 1 217 . 1 1 35 35 SER H H 1 7.94 . . 1 . . . . . . . . 1403 1 218 . 1 1 35 35 SER HA H 1 4.33 . . 1 . . . . . . . . 1403 1 219 . 1 1 35 35 SER HB2 H 1 3.91 . . 2 . . . . . . . . 1403 1 220 . 1 1 35 35 SER HB3 H 1 3.82 . . 2 . . . . . . . . 1403 1 221 . 1 1 36 36 LYS H H 1 8.05 . . 1 . . . . . . . . 1403 1 222 . 1 1 36 36 LYS HA H 1 4.24 . . 1 . . . . . . . . 1403 1 223 . 1 1 36 36 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 1403 1 224 . 1 1 36 36 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 1403 1 225 . 1 1 36 36 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 1403 1 226 . 1 1 36 36 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 1403 1 227 . 1 1 36 36 LYS HD2 H 1 1.65 . . 2 . . . . . . . . 1403 1 228 . 1 1 36 36 LYS HD3 H 1 1.63 . . 2 . . . . . . . . 1403 1 229 . 1 1 36 36 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 1403 1 230 . 1 1 36 36 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 1403 1 231 . 1 1 36 36 LYS HZ1 H 1 7.5 . . 1 . . . . . . . . 1403 1 232 . 1 1 36 36 LYS HZ2 H 1 7.5 . . 1 . . . . . . . . 1403 1 233 . 1 1 36 36 LYS HZ3 H 1 7.5 . . 1 . . . . . . . . 1403 1 234 . 1 1 37 37 ALA H H 1 7.91 . . 1 . . . . . . . . 1403 1 235 . 1 1 37 37 ALA HA H 1 4.14 . . 1 . . . . . . . . 1403 1 236 . 1 1 37 37 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 1403 1 237 . 1 1 37 37 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 1403 1 238 . 1 1 37 37 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 1403 1 stop_ save_