data_2118 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2118 _Entry.Title ; Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide ; _Entry.Type . _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 Jasbir Sagoo . K. . 2118 2 Christopher Bose . . . 2118 3 Nigel Beeley . R.A. . 2118 4 Saul Tendler . J.B. . 2118 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2118 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 121 2118 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 6 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2118 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 2118 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2118 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2118 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2118 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2118 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2118 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Sagoo, Jasbir K., Bose, Christopher, Beeley, Nigel R. A., Tendler, Saul J. B., "Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide," Biochem. J. 280, 147-150 (1991). ; _Citation.Title ; Structural studies on the [But-Cys18](19-37)-fragment of human beta-calcitonin-gene-related peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _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 147 _Citation.Page_last 150 _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 Jasbir Sagoo . K. . 2118 1 2 Christopher Bose . . . 2118 1 3 Nigel Beeley . R.A. . 2118 1 4 Saul Tendler . J.B. . 2118 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_calcitonin_C _Assembly.Sf_category assembly _Assembly.Sf_framecode system_calcitonin_C _Assembly.Entry_ID 2118 _Assembly.ID 1 _Assembly.Name 'calcitonin C' _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 . _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 . . . . . . . . . 2118 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'calcitonin C' system 2118 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calcitonin_C _Entity.Sf_category entity _Entity.Sf_framecode calcitonin_C _Entity.Entry_ID 2118 _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 XSGGMVKSNFVPTNVGSKAX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 DBJ BAF83877 . "unnamed protein product [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 2 no EMBL CAA26249 . "unnamed protein product [Homo sapiens]" . . . . . 90.00 72 100.00 100.00 9.64e-03 . . . . 2118 1 3 no EMBL CAC05295 . "calcitonin related peptide CGRP-II [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 4 no GB AAG15535 . "calcitonin gene-related peptide variant 1 [Oryctolagus cuniculus]" . . . . . 75.00 67 100.00 100.00 1.25e+00 . . . . 2118 1 5 no GB AAH92468 . "Calcitonin-related polypeptide beta [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 6 no GB AIC48402 . "CALCB, partial [synthetic construct]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 7 no GB EAW68466 . "calcitonin-related polypeptide, beta, isoform CRA_a [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 8 no GB EAW68467 . "calcitonin-related polypeptide, beta, isoform CRA_a [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 9 no REF NP_000719 . "calcitonin gene-related peptide 2 precursor [Homo sapiens]" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 10 no REF XP_001092199 . "PREDICTED: calcitonin gene-related peptide 2 [Macaca mulatta]" . . . . . 90.00 127 100.00 100.00 2.94e-02 . . . . 2118 1 11 no REF XP_003254310 . "PREDICTED: calcitonin gene-related peptide 2 [Nomascus leucogenys]" . . . . . 90.00 127 100.00 100.00 5.31e-02 . . . . 2118 1 12 no REF XP_003818244 . "PREDICTED: calcitonin gene-related peptide 2 [Pan paniscus]" . . . . . 90.00 127 100.00 100.00 4.27e-02 . . . . 2118 1 13 no REF XP_004050796 . "PREDICTED: calcitonin gene-related peptide 2 isoform 1 [Gorilla gorilla gorilla]" . . . . . 90.00 127 100.00 100.00 3.07e-02 . . . . 2118 1 14 no SP P10092 . "RecName: Full=Calcitonin gene-related peptide 2; AltName: Full=Beta-type CGRP; Short=Beta-CGRP; AltName: Full=Calcitonin gene-r" . . . . . 90.00 127 100.00 100.00 4.64e-02 . . . . 2118 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'calcitonin C' common 2118 1 '(hCGRP-1) [But-Cys18](19-37)' variant 2118 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 t_Bu_C . 2118 1 2 2 SER . 2118 1 3 3 GLY . 2118 1 4 4 GLY . 2118 1 5 5 MET . 2118 1 6 6 VAL . 2118 1 7 7 LYS . 2118 1 8 8 SER . 2118 1 9 9 ASN . 2118 1 10 10 PHE . 2118 1 11 11 VAL . 2118 1 12 12 PRO . 2118 1 13 13 THR . 2118 1 14 14 ASN . 2118 1 15 15 VAL . 2118 1 16 16 GLY . 2118 1 17 17 SER . 2118 1 18 18 LYS . 2118 1 19 19 ALA . 2118 1 20 20 NFA . 2118 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 . t_Bu_C 1 1 2118 1 . SER 2 2 2118 1 . GLY 3 3 2118 1 . GLY 4 4 2118 1 . MET 5 5 2118 1 . VAL 6 6 2118 1 . LYS 7 7 2118 1 . SER 8 8 2118 1 . ASN 9 9 2118 1 . PHE 10 10 2118 1 . VAL 11 11 2118 1 . PRO 12 12 2118 1 . THR 13 13 2118 1 . ASN 14 14 2118 1 . VAL 15 15 2118 1 . GLY 16 16 2118 1 . SER 17 17 2118 1 . LYS 18 18 2118 1 . ALA 19 19 2118 1 . NFA 20 20 2118 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 2118 _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 . . . . . . . . . . . . . . . . . . . . 2118 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 2118 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2118 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_t_Bu_C _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode t_Bu_C _Chem_comp.Entry_ID 2118 _Chem_comp.ID t_Bu_C _Chem_comp.Provenance . _Chem_comp.Name 'S-t-butyl L-cysteine' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'S-t-butyl L-cysteine' common 2118 t_Bu_C t_Bu_C abbreviation 2118 t_Bu_C stop_ save_ save_chem_comp_NFA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NFA _Chem_comp.Entry_ID 2118 _Chem_comp.ID NFA _Chem_comp.Provenance PDB _Chem_comp.Name 'PHENYLALANINE AMIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NFA _Chem_comp.PDB_code NFA _Chem_comp.Ambiguous_flag no _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 F _Chem_comp.Three_letter_code NFA _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/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 PHE _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 'C9 H12 N2 O' _Chem_comp.Formula_weight 164.204 _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 1QA7 _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=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1 InChI InChI 1.03 2118 NFA OBSIQMZKFXFYLV-QMMMGPOBSA-N InChIKey InChI 1.03 2118 NFA O=C(N)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 2118 NFA N[CH](Cc1ccccc1)C(N)=O SMILES CACTVS 3.341 2118 NFA c1ccc(cc1)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 2118 NFA N[C@@H](Cc1ccccc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 2118 NFA c1ccc(cc1)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2118 NFA 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 L-phenylalaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 2118 NFA (2S)-2-amino-3-phenyl-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2118 NFA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 2.370 . 8.912 . 105.448 . -0.120 0.044 2.778 3 . 2118 NFA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.854 . 8.980 . 105.114 . -0.029 0.425 1.323 2 . 2118 NFA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.298 . 10.463 . 105.165 . -0.270 -0.812 0.456 5 . 2118 NFA CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 6.726 . 9.681 . 105.130 . 1.036 -0.494 -1.654 7 . 2118 NFA CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 6.271 . 11.966 . 104.590 . -1.312 -0.026 -1.679 8 . 2118 NFA CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 8.119 . 9.929 . 104.973 . 1.119 -0.144 -2.989 9 . 2118 NFA CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 7.636 . 12.174 . 104.296 . -1.227 0.327 -3.013 10 . 2118 NFA CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 5.794 . 10.698 . 104.950 . -0.179 -0.431 -0.998 6 . 2118 NFA CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 8.562 . 11.167 . 104.538 . -0.012 0.266 -3.668 11 . 2118 NFA H H H H . H . . N 0 . . . 1 no no . . . . 4.952 . 8.454 . 103.544 . 1.357 1.110 0.044 13 . 2118 NFA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.356 . 8.859 . 103.078 . 1.968 0.238 1.264 14 . 2118 NFA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.510 . 8.423 . 105.822 . -0.782 1.179 1.097 15 . 2118 NFA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 3.705 . 11.067 . 104.439 . 0.483 -1.566 0.682 16 . 2118 NFA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.968 . 10.930 . 106.122 . -1.261 -1.215 0.665 17 . 2118 NFA HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 6.359 . 8.675 . 105.397 . 1.920 -0.815 -1.124 18 . 2118 NFA HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 5.563 . 12.810 . 104.537 . -2.261 0.021 -1.166 19 . 2118 NFA HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 8.867 . 9.149 . 105.192 . 2.069 -0.192 -3.502 20 . 2118 NFA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 7.982 . 13.132 . 103.873 . -2.111 0.648 -3.543 21 . 2118 NFA HXT1 HXT1 HXT1 1HXT . H . . N 0 . . . 0 no no . . . . 2.677 . 7.833 . 107.313 . -1.363 -0.140 4.354 23 . 2118 NFA HXT2 HXT2 HXT2 2HXT . H . . N 0 . . . 0 no no . . . . 0.999 . 8.198 . 106.901 . -2.099 0.393 2.941 24 . 2118 NFA HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 9.639 . 11.348 . 104.386 . 0.053 0.539 -4.711 22 . 2118 NFA N N N N . N . . N 0 . . . 1 no no . . . . 3.958 . 8.409 . 103.768 . 1.306 0.967 1.041 1 . 2118 NFA NXT NXT NXT NXT . N . . N 0 . . . 1 no no . . . . 1.994 . 8.244 . 106.678 . -1.304 0.104 3.418 12 . 2118 NFA O O O O . O . . N 0 . . . 1 no no . . . . 1.532 . 9.415 . 104.669 . 0.872 -0.316 3.374 4 . 2118 NFA 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 . 2118 NFA 2 . SING N H no N 2 . 2118 NFA 3 . SING N H2 no N 3 . 2118 NFA 4 . SING CA C no N 4 . 2118 NFA 5 . SING CA CB no N 5 . 2118 NFA 6 . SING CA HA no N 6 . 2118 NFA 7 . DOUB C O no N 7 . 2118 NFA 8 . SING C NXT no N 8 . 2118 NFA 9 . SING CB CG no N 9 . 2118 NFA 10 . SING CB HB2 no N 10 . 2118 NFA 11 . SING CB HB3 no N 11 . 2118 NFA 12 . DOUB CG CD1 yes N 12 . 2118 NFA 13 . SING CG CD2 yes N 13 . 2118 NFA 14 . SING CD1 CE1 yes N 14 . 2118 NFA 15 . SING CD1 HD1 no N 15 . 2118 NFA 16 . DOUB CD2 CE2 yes N 16 . 2118 NFA 17 . SING CD2 HD2 no N 17 . 2118 NFA 18 . DOUB CE1 CZ yes N 18 . 2118 NFA 19 . SING CE1 HE1 no N 19 . 2118 NFA 20 . SING CE2 CZ yes N 20 . 2118 NFA 21 . SING CE2 HE2 no N 21 . 2118 NFA 22 . SING CZ HZ no N 22 . 2118 NFA 23 . SING NXT HXT1 no N 23 . 2118 NFA 24 . SING NXT HXT2 no N 24 . 2118 NFA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2118 _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 2118 _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 . . n/a 2118 1 temperature 303 . K 2118 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 2118 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2118 _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 . . . . . . . . . . . . . . . . 2118 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 2118 _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 . TMS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2118 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 2118 _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 . 2118 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 SER H H 1 8.76 0.01 . 1 . . . . . . . . 2118 1 2 . 1 1 2 2 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 2118 1 3 . 1 1 2 2 SER HB2 H 1 3.62 0.01 . 2 . . . . . . . . 2118 1 4 . 1 1 2 2 SER HB3 H 1 3.69 0.01 . 2 . . . . . . . . 2118 1 5 . 1 1 2 2 SER HG H 1 5.08 0.01 . 1 . . . . . . . . 2118 1 6 . 1 1 3 3 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 2118 1 7 . 1 1 3 3 GLY HA2 H 1 3.8 0.01 . 1 . . . . . . . . 2118 1 8 . 1 1 3 3 GLY HA3 H 1 3.8 0.01 . 1 . . . . . . . . 2118 1 9 . 1 1 4 4 GLY H H 1 8.12 0.01 . 1 . . . . . . . . 2118 1 10 . 1 1 4 4 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 2118 1 11 . 1 1 4 4 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 2118 1 12 . 1 1 5 5 MET H H 1 8.04 0.01 . 1 . . . . . . . . 2118 1 13 . 1 1 5 5 MET HA H 1 4.43 0.01 . 1 . . . . . . . . 2118 1 14 . 1 1 5 5 MET HB2 H 1 1.8 0.01 . 2 . . . . . . . . 2118 1 15 . 1 1 5 5 MET HB3 H 1 1.92 0.01 . 2 . . . . . . . . 2118 1 16 . 1 1 5 5 MET HG2 H 1 2.42 0.01 . 1 . . . . . . . . 2118 1 17 . 1 1 5 5 MET HG3 H 1 2.42 0.01 . 1 . . . . . . . . 2118 1 18 . 1 1 5 5 MET HE1 H 1 2.03 0.01 . 1 . . . . . . . . 2118 1 19 . 1 1 5 5 MET HE2 H 1 2.03 0.01 . 1 . . . . . . . . 2118 1 20 . 1 1 5 5 MET HE3 H 1 2.03 0.01 . 1 . . . . . . . . 2118 1 21 . 1 1 6 6 VAL H H 1 7.83 0.01 . 1 . . . . . . . . 2118 1 22 . 1 1 6 6 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 2118 1 23 . 1 1 6 6 VAL HB H 1 1.98 0.01 . 1 . . . . . . . . 2118 1 24 . 1 1 6 6 VAL HG11 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 25 . 1 1 6 6 VAL HG12 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 26 . 1 1 6 6 VAL HG13 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 27 . 1 1 6 6 VAL HG21 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 28 . 1 1 6 6 VAL HG22 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 29 . 1 1 6 6 VAL HG23 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 30 . 1 1 7 7 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 2118 1 31 . 1 1 7 7 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 2118 1 32 . 1 1 7 7 LYS HB2 H 1 1.53 0.01 . 2 . . . . . . . . 2118 1 33 . 1 1 7 7 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 2118 1 34 . 1 1 7 7 LYS HG2 H 1 1.33 0.01 . 1 . . . . . . . . 2118 1 35 . 1 1 7 7 LYS HG3 H 1 1.33 0.01 . 1 . . . . . . . . 2118 1 36 . 1 1 7 7 LYS HD2 H 1 1.53 0.01 . 1 . . . . . . . . 2118 1 37 . 1 1 7 7 LYS HD3 H 1 1.53 0.01 . 1 . . . . . . . . 2118 1 38 . 1 1 7 7 LYS HE2 H 1 2.73 0.01 . 1 . . . . . . . . 2118 1 39 . 1 1 7 7 LYS HE3 H 1 2.73 0.01 . 1 . . . . . . . . 2118 1 40 . 1 1 7 7 LYS HZ1 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 41 . 1 1 7 7 LYS HZ2 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 42 . 1 1 7 7 LYS HZ3 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 43 . 1 1 8 8 SER H H 1 7.9 0.01 . 1 . . . . . . . . 2118 1 44 . 1 1 8 8 SER HA H 1 4.32 0.01 . 1 . . . . . . . . 2118 1 45 . 1 1 8 8 SER HB2 H 1 3.6 0.01 . 2 . . . . . . . . 2118 1 46 . 1 1 8 8 SER HB3 H 1 3.53 0.01 . 2 . . . . . . . . 2118 1 47 . 1 1 8 8 SER HG H 1 5.08 0.01 . 1 . . . . . . . . 2118 1 48 . 1 1 9 9 ASN H H 1 8.15 0.01 . 1 . . . . . . . . 2118 1 49 . 1 1 9 9 ASN HA H 1 4.53 0.01 . 1 . . . . . . . . 2118 1 50 . 1 1 9 9 ASN HB2 H 1 2.27 0.01 . 2 . . . . . . . . 2118 1 51 . 1 1 9 9 ASN HB3 H 1 2.5 0.01 . 2 . . . . . . . . 2118 1 52 . 1 1 9 9 ASN HD21 H 1 6.9 0.01 . 2 . . . . . . . . 2118 1 53 . 1 1 9 9 ASN HD22 H 1 7.4 0.01 . 2 . . . . . . . . 2118 1 54 . 1 1 10 10 PHE H H 1 7.64 0.01 . 1 . . . . . . . . 2118 1 55 . 1 1 10 10 PHE HA H 1 4.33 0.01 . 1 . . . . . . . . 2118 1 56 . 1 1 10 10 PHE HB2 H 1 2.77 0.01 . 2 . . . . . . . . 2118 1 57 . 1 1 10 10 PHE HB3 H 1 2.99 0.01 . 2 . . . . . . . . 2118 1 58 . 1 1 11 11 VAL H H 1 8.04 0.01 . 1 . . . . . . . . 2118 1 59 . 1 1 11 11 VAL HA H 1 4.26 0.01 . 1 . . . . . . . . 2118 1 60 . 1 1 11 11 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 2118 1 61 . 1 1 11 11 VAL HG11 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 62 . 1 1 11 11 VAL HG12 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 63 . 1 1 11 11 VAL HG13 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 64 . 1 1 11 11 VAL HG21 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 65 . 1 1 11 11 VAL HG22 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 66 . 1 1 11 11 VAL HG23 H 1 .9 0.01 . 1 . . . . . . . . 2118 1 67 . 1 1 12 12 PRO HA H 1 4.51 0.01 . 1 . . . . . . . . 2118 1 68 . 1 1 12 12 PRO HB2 H 1 1.92 0.01 . 2 . . . . . . . . 2118 1 69 . 1 1 12 12 PRO HB3 H 1 2.05 0.01 . 2 . . . . . . . . 2118 1 70 . 1 1 12 12 PRO HG2 H 1 1.8 0.01 . 1 . . . . . . . . 2118 1 71 . 1 1 12 12 PRO HG3 H 1 1.8 0.01 . 1 . . . . . . . . 2118 1 72 . 1 1 12 12 PRO HD2 H 1 3.57 0.01 . 2 . . . . . . . . 2118 1 73 . 1 1 12 12 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . 2118 1 74 . 1 1 13 13 THR H H 1 7.9 0.01 . 1 . . . . . . . . 2118 1 75 . 1 1 13 13 THR HA H 1 4.22 0.01 . 1 . . . . . . . . 2118 1 76 . 1 1 13 13 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 2118 1 77 . 1 1 13 13 THR HG1 H 1 4.93 0.01 . 1 . . . . . . . . 2118 1 78 . 1 1 13 13 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 2118 1 79 . 1 1 13 13 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 2118 1 80 . 1 1 13 13 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 2118 1 81 . 1 1 14 14 ASN H H 1 8.03 0.01 . 1 . . . . . . . . 2118 1 82 . 1 1 14 14 ASN HA H 1 4.62 0.01 . 1 . . . . . . . . 2118 1 83 . 1 1 14 14 ASN HB2 H 1 2.45 0.01 . 2 . . . . . . . . 2118 1 84 . 1 1 14 14 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 2118 1 85 . 1 1 14 14 ASN HD21 H 1 6.98 0.01 . 2 . . . . . . . . 2118 1 86 . 1 1 14 14 ASN HD22 H 1 7.45 0.01 . 2 . . . . . . . . 2118 1 87 . 1 1 15 15 VAL H H 1 7.72 0.01 . 1 . . . . . . . . 2118 1 88 . 1 1 15 15 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 2118 1 89 . 1 1 15 15 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 2118 1 90 . 1 1 15 15 VAL HG11 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 91 . 1 1 15 15 VAL HG12 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 92 . 1 1 15 15 VAL HG13 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 93 . 1 1 15 15 VAL HG21 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 94 . 1 1 15 15 VAL HG22 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 95 . 1 1 15 15 VAL HG23 H 1 .85 0.01 . 1 . . . . . . . . 2118 1 96 . 1 1 16 16 GLY H H 1 8.22 0.01 . 1 . . . . . . . . 2118 1 97 . 1 1 16 16 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . 2118 1 98 . 1 1 16 16 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 2118 1 99 . 1 1 17 17 SER H H 1 7.9 0.01 . 1 . . . . . . . . 2118 1 100 . 1 1 17 17 SER HA H 1 4.32 0.01 . 1 . . . . . . . . 2118 1 101 . 1 1 17 17 SER HB2 H 1 3.53 0.01 . 2 . . . . . . . . 2118 1 102 . 1 1 17 17 SER HB3 H 1 3.69 0.01 . 2 . . . . . . . . 2118 1 103 . 1 1 17 17 SER HG H 1 5.08 0.01 . 1 . . . . . . . . 2118 1 104 . 1 1 18 18 LYS H H 1 8.08 0.01 . 1 . . . . . . . . 2118 1 105 . 1 1 18 18 LYS HA H 1 4.2 0.01 . 1 . . . . . . . . 2118 1 106 . 1 1 18 18 LYS HB2 H 1 1.53 0.01 . 2 . . . . . . . . 2118 1 107 . 1 1 18 18 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 2118 1 108 . 1 1 18 18 LYS HG2 H 1 1.33 0.01 . 1 . . . . . . . . 2118 1 109 . 1 1 18 18 LYS HG3 H 1 1.33 0.01 . 1 . . . . . . . . 2118 1 110 . 1 1 18 18 LYS HD2 H 1 1.53 0.01 . 1 . . . . . . . . 2118 1 111 . 1 1 18 18 LYS HD3 H 1 1.53 0.01 . 1 . . . . . . . . 2118 1 112 . 1 1 18 18 LYS HE2 H 1 2.73 0.01 . 1 . . . . . . . . 2118 1 113 . 1 1 18 18 LYS HE3 H 1 2.73 0.01 . 1 . . . . . . . . 2118 1 114 . 1 1 18 18 LYS HZ1 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 115 . 1 1 18 18 LYS HZ2 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 116 . 1 1 18 18 LYS HZ3 H 1 7.65 0.01 . 1 . . . . . . . . 2118 1 117 . 1 1 19 19 ALA H H 1 7.89 0.01 . 1 . . . . . . . . 2118 1 118 . 1 1 19 19 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 2118 1 119 . 1 1 19 19 ALA HB1 H 1 1.13 0.01 . 1 . . . . . . . . 2118 1 120 . 1 1 19 19 ALA HB2 H 1 1.13 0.01 . 1 . . . . . . . . 2118 1 121 . 1 1 19 19 ALA HB3 H 1 1.13 0.01 . 1 . . . . . . . . 2118 1 stop_ save_