data_19911 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19911 _Entry.Title ; HP24wt derived from the villin headpiece subdomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-16 _Entry.Accession_date 2014-04-16 _Entry.Last_release_date 2015-02-16 _Entry.Original_release_date 2015-02-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Henry Hocking . G. . 19911 2 F. Haese . . . 19911 3 T. Madl . . . 19911 4 M. Zacharias . . . 19911 5 M. Rief . . . 19911 6 G. Zoldak . . . 19911 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19911 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . HockingGroup . 19911 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ACTIN-BINDING PROTEIN' . 19911 chicken . 19911 subdomain . 19911 supersecondary . 19911 villin . 19911 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19911 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 19911 '15N chemical shifts' 18 19911 '1H chemical shifts' 151 19911 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-02-16 2014-04-16 original author . 19911 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4cz3 'PDBe entry 4cz3' 19911 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19911 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A new minimal native-like compact supersecondary substructure HP24stab derived from the villin headpiece subdomain' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To Be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Henry Hocking . G. . 19911 1 2 F. Haese . . . 19911 1 3 T. Madl . . . 19911 1 4 M. Zacharias . . . 19911 1 5 M. Rief . . . 19911 1 6 G. Zoldak . . . 19911 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19911 _Assembly.ID 1 _Assembly.Name 'HP24wt derived from the villin headpiece subdomain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2894.4654 _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 VILLIN-1 1 $VILLIN-1 A . yes native no no . . . 19911 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VILLIN-1 _Entity.Sf_category entity _Entity.Sf_framecode VILLIN-1 _Entity.Entry_ID 19911 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VILLIN-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XMTRSAFANLPLWKQQNLKK EKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 803-826' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2894.4654 _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 yes UNP VILI_CHICK . P02640 . . . . . . . . . . . . . . 19911 1 2 no BMRB 11519 . protein . . . . . 92.31 36 100.00 100.00 3.19e-07 . . . . 19911 1 3 no BMRB 11520 . protein . . . . . 92.31 36 100.00 100.00 3.19e-07 . . . . 19911 1 4 no BMRB 11521 . protein . . . . . 92.31 36 100.00 100.00 3.19e-07 . . . . 19911 1 5 no BMRB 15097 . D6-HP . . . . . 92.31 208 100.00 100.00 1.01e-06 . . . . 19911 1 6 no BMRB 17698 . HP67_H41F . . . . . 92.31 67 100.00 100.00 3.37e-07 . . . . 19911 1 7 no BMRB 4428 . "HEADPIECE DOMAIN FROM CHICKEN VILLIN" . . . . . 92.31 67 100.00 100.00 3.00e-07 . . . . 19911 1 8 no PDB 1QQV . "Solution Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 92.31 67 100.00 100.00 3.00e-07 . . . . 19911 1 9 no PDB 1VII . "Thermostable Subdomain From Chicken Villin Headpiece, Nmr, Minimized Average Structure" . . . . . 92.31 36 100.00 100.00 3.19e-07 . . . . 19911 1 10 no PDB 1YU5 . "Crystal Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 92.31 67 100.00 100.00 3.00e-07 . . . . 19911 1 11 no PDB 1YU8 . "Crystal Structure Of The R37a Mutant Of Villin Headpiece" . . . . . 92.31 67 100.00 100.00 2.97e-07 . . . . 19911 1 12 no PDB 2RJV . "Crystal Structure Of The H41y Mutant Of Villin Headpiece, P 21 21 21 Space Group" . . . . . 92.31 67 100.00 100.00 3.03e-07 . . . . 19911 1 13 no PDB 2RJW . "The Crystal Structure Of The H41y Mutant Of Villin Headpiece, P61 Space Group" . . . . . 92.31 67 100.00 100.00 3.03e-07 . . . . 19911 1 14 no PDB 2RJX . "Crystal Structure Of The Headpiece Domain Of Chicken Villin, P61 Space Group" . . . . . 92.31 67 100.00 100.00 3.00e-07 . . . . 19911 1 15 no PDB 2RJY . "Crystal Structure Of Villin Headpiece, P21 21 21 Space Group" . . . . . 92.31 67 100.00 100.00 3.00e-07 . . . . 19911 1 16 no PDB 3MYA . "Crystal Structure Of Hp67 H41f - P61" . . . . . 92.31 67 100.00 100.00 3.37e-07 . . . . 19911 1 17 no PDB 3MYC . "Crystal Structure Of Hp67 H41f - P212121" . . . . . 92.31 67 100.00 100.00 3.37e-07 . . . . 19911 1 18 no PDB 4CZ3 . "Hp24wt Derived From The Villin Headpiece Subdomain" . . . . . 92.31 26 100.00 100.00 4.64e-07 . . . . 19911 1 19 no GB AAA49133 . "villin [Gallus gallus]" . . . . . 92.31 826 100.00 100.00 3.42e-06 . . . . 19911 1 20 no REF NP_990773 . "villin-1 [Gallus gallus]" . . . . . 92.31 826 100.00 100.00 3.42e-06 . . . . 19911 1 21 no REF XP_003207697 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 92.31 826 100.00 100.00 2.64e-06 . . . . 19911 1 22 no REF XP_010711916 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 92.31 826 100.00 100.00 2.64e-06 . . . . 19911 1 23 no REF XP_010711917 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 92.31 826 100.00 100.00 2.64e-06 . . . . 19911 1 24 no SP P02640 . "RecName: Full=Villin-1" . . . . . 92.31 826 100.00 100.00 3.42e-06 . . . . 19911 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 52 ACE . 19911 1 2 53 MET . 19911 1 3 54 THR . 19911 1 4 55 ARG . 19911 1 5 56 SER . 19911 1 6 57 ALA . 19911 1 7 58 PHE . 19911 1 8 59 ALA . 19911 1 9 60 ASN . 19911 1 10 61 LEU . 19911 1 11 62 PRO . 19911 1 12 63 LEU . 19911 1 13 64 TRP . 19911 1 14 65 LYS . 19911 1 15 66 GLN . 19911 1 16 67 GLN . 19911 1 17 68 ASN . 19911 1 18 69 LEU . 19911 1 19 70 LYS . 19911 1 20 71 LYS . 19911 1 21 72 GLU . 19911 1 22 73 LYS . 19911 1 23 74 GLY . 19911 1 24 75 LEU . 19911 1 25 76 PHE . 19911 1 26 77 NH2 . 19911 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 . ACE 1 1 19911 1 . MET 2 2 19911 1 . THR 3 3 19911 1 . ARG 4 4 19911 1 . SER 5 5 19911 1 . ALA 6 6 19911 1 . PHE 7 7 19911 1 . ALA 8 8 19911 1 . ASN 9 9 19911 1 . LEU 10 10 19911 1 . PRO 11 11 19911 1 . LEU 12 12 19911 1 . TRP 13 13 19911 1 . LYS 14 14 19911 1 . GLN 15 15 19911 1 . GLN 16 16 19911 1 . ASN 17 17 19911 1 . LEU 18 18 19911 1 . LYS 19 19 19911 1 . LYS 20 20 19911 1 . GLU 21 21 19911 1 . LYS 22 22 19911 1 . GLY 23 23 19911 1 . LEU 24 24 19911 1 . PHE 25 25 19911 1 . NH2 26 26 19911 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 19911 _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 $VILLIN-1 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 19911 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 19911 _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 $VILLIN-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19911 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 19911 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 19911 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 19911 ACE CC=O SMILES_CANONICAL CACTVS 3.341 19911 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19911 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 19911 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 19911 ACE O=CC SMILES ACDLabs 10.04 19911 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 19911 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19911 ACE 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 . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 19911 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 19911 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 19911 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 19911 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 19911 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 19911 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 19911 ACE 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 . DOUB C O no N 1 . 19911 ACE 2 . SING C CH3 no N 2 . 19911 ACE 3 . SING C H no N 3 . 19911 ACE 4 . SING CH3 H1 no N 4 . 19911 ACE 5 . SING CH3 H2 no N 5 . 19911 ACE 6 . SING CH3 H3 no N 6 . 19911 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19911 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 19911 NH2 N SMILES ACDLabs 10.04 19911 NH2 [NH2] SMILES CACTVS 3.341 19911 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19911 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19911 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19911 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19911 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 19911 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19911 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 . 19911 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19911 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19911 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 . 19911 NH2 2 . SING N HN2 no N 2 . 19911 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19911 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 3mM _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% D2O/90% water' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VILLIN-1 '[U-13C; U-15N]' . . 1 $VILLIN-1 . . 3 . . mM . . . . 19911 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19911 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.5], temp [288], pressure [0.0], ionStrength [50.0]' 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 'ionic strength' 50.000 . mM 19911 1 pH 7.500 . pH 19911 1 pressure 1 . atm 19911 1 temperature 288.000 . K 19911 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 19911 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 19911 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19911 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19911 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details 'RECOORD CNS scripts' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19911 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19911 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19911 _Software.ID 3 _Software.Name CYANA _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19911 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19911 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-500 _NMR_spectrometer.Entry_ID 19911 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19911 _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 Bruker_Avance-500 Bruker Avance . 500 . . . 19911 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 19911 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 19911 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 19911 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19911 _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 C 13 water protons . . . . ppm 42.810253 internal indirect 0.934318235962 . . . . . . . . . 19911 1 H 1 water protons . . . . ppm 4.762285 internal indirect 0.978027840056 . . . . . . . . . 19911 1 N 15 water protons . . . . ppm 119.128595 internal indirect 0.998800000000 . . . . . . . . . 19911 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_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19911 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cz3/ebi/HP24wtNmrStar_5.csh' _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 NOESY 1 $sample_1 solution 19911 1 2 TOCSY 1 $sample_1 solution 19911 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 ACE H1 H 1 2.081 . . 1 . 27 . . 52 ACE H1 . 19911 1 2 . 1 1 1 1 ACE H2 H 1 2.081 . . 1 . 27 . . 52 ACE H2 . 19911 1 3 . 1 1 1 1 ACE H3 H 1 2.081 . . 1 . 27 . . 52 ACE H3 . 19911 1 4 . 1 1 1 1 ACE CH3 C 13 24.541 . . 1 . 28 . . 52 ACE CH3 . 19911 1 5 . 1 1 2 2 MET H H 1 8.406 . . 1 . 24 . . 53 MET H . 19911 1 6 . 1 1 2 2 MET HA H 1 4.516 . . 1 . 16 . . 53 MET HA . 19911 1 7 . 1 1 2 2 MET HB2 H 1 2.060 . . 1 . 21 . . 53 MET HB2 . 19911 1 8 . 1 1 2 2 MET HB3 H 1 2.094 . . 1 . 23 . . 53 MET HB3 . 19911 1 9 . 1 1 2 2 MET HG2 H 1 2.632 . . 1 . 20 . . 53 MET HG2 . 19911 1 10 . 1 1 2 2 MET HG3 H 1 2.632 . . 1 . 18 . . 53 MET HG3 . 19911 1 11 . 1 1 2 2 MET HE1 H 1 2.126 . . 1 . 25 . . 53 MET HE1 . 19911 1 12 . 1 1 2 2 MET HE2 H 1 2.126 . . 1 . 25 . . 53 MET HE2 . 19911 1 13 . 1 1 2 2 MET HE3 H 1 2.126 . . 1 . 25 . . 53 MET HE3 . 19911 1 14 . 1 1 2 2 MET CA C 13 55.901 . . 1 . 17 . . 53 MET CA . 19911 1 15 . 1 1 2 2 MET CB C 13 33.205 0.001 . 1 . 22 . . 53 MET CB . 19911 1 16 . 1 1 2 2 MET CG C 13 32.079 . . 1 . 19 . . 53 MET CG . 19911 1 17 . 1 1 2 2 MET CE C 13 16.993 . . 1 . 26 . . 53 MET CE . 19911 1 18 . 1 1 2 2 MET N N 15 126.070 . . 1 . 29 . . 53 MET N . 19911 1 19 . 1 1 3 3 THR H H 1 8.181 . . 1 . 13 . . 54 THR H . 19911 1 20 . 1 1 3 3 THR HA H 1 4.410 . . 1 . 8 . . 54 THR HA . 19911 1 21 . 1 1 3 3 THR HB H 1 4.319 . . 1 . 1 . . 54 THR HB . 19911 1 22 . 1 1 3 3 THR HG21 H 1 1.263 . . 1 . 14 . . 54 THR HG21 . 19911 1 23 . 1 1 3 3 THR HG22 H 1 1.263 . . 1 . 14 . . 54 THR HG22 . 19911 1 24 . 1 1 3 3 THR HG23 H 1 1.263 . . 1 . 14 . . 54 THR HG23 . 19911 1 25 . 1 1 3 3 THR CA C 13 61.790 . . 1 . 9 . . 54 THR CA . 19911 1 26 . 1 1 3 3 THR CB C 13 70.096 . . 1 . 2 . . 54 THR CB . 19911 1 27 . 1 1 3 3 THR CG2 C 13 21.708 . . 1 . 15 . . 54 THR CG2 . 19911 1 28 . 1 1 3 3 THR N N 15 115.502 . . 1 . 30 . . 54 THR N . 19911 1 29 . 1 1 4 4 ARG HA H 1 4.332 . . 1 . 129 . . 55 ARG HA . 19911 1 30 . 1 1 4 4 ARG HB2 H 1 1.814 . . 2 . 131 . . 55 ARG HB2 . 19911 1 31 . 1 1 4 4 ARG HB3 H 1 1.897 . . 2 . 133 . . 55 ARG HB3 . 19911 1 32 . 1 1 4 4 ARG HG2 H 1 1.630 . . 1 . 135 . . 55 ARG HG2 . 19911 1 33 . 1 1 4 4 ARG HG3 H 1 1.630 . . 1 . 136 . . 55 ARG HG3 . 19911 1 34 . 1 1 4 4 ARG HD2 H 1 3.212 . . 1 . 126 . . 55 ARG HD2 . 19911 1 35 . 1 1 4 4 ARG HD3 H 1 3.212 . . 1 . 128 . . 55 ARG HD3 . 19911 1 36 . 1 1 4 4 ARG CA C 13 56.735 . . 1 . 130 . . 55 ARG CA . 19911 1 37 . 1 1 4 4 ARG CB C 13 30.720 0.004 . 1 . 132 . . 55 ARG CB . 19911 1 38 . 1 1 4 4 ARG CG C 13 27.129 . . 1 . 134 . . 55 ARG CG . 19911 1 39 . 1 1 4 4 ARG CD C 13 43.380 . . 1 . 127 . . 55 ARG CD . 19911 1 40 . 1 1 5 5 SER HA H 1 4.384 . . 1 . 88 . . 56 SER HA . 19911 1 41 . 1 1 5 5 SER HB2 H 1 3.898 . . 2 . 5 . . 56 SER HB2 . 19911 1 42 . 1 1 5 5 SER HB3 H 1 3.837 . . 2 . 3 . . 56 SER HB3 . 19911 1 43 . 1 1 5 5 SER CA C 13 58.845 . . 1 . 89 . . 56 SER CA . 19911 1 44 . 1 1 5 5 SER CB C 13 63.695 0.002 . 1 . 4 . . 56 SER CB . 19911 1 45 . 1 1 6 6 ALA HA H 1 4.239 . . 1 . 62 . . 57 ALA HA . 19911 1 46 . 1 1 6 6 ALA HB1 H 1 1.309 . . 1 . 60 . . 57 ALA HB1 . 19911 1 47 . 1 1 6 6 ALA HB2 H 1 1.309 . . 1 . 60 . . 57 ALA HB2 . 19911 1 48 . 1 1 6 6 ALA HB3 H 1 1.309 . . 1 . 60 . . 57 ALA HB3 . 19911 1 49 . 1 1 6 6 ALA CA C 13 53.304 . . 1 . 63 . . 57 ALA CA . 19911 1 50 . 1 1 6 6 ALA CB C 13 18.992 . . 1 . 61 . . 57 ALA CB . 19911 1 51 . 1 1 7 7 PHE H H 1 8.073 . . 1 . 93 . . 58 PHE H . 19911 1 52 . 1 1 7 7 PHE HA H 1 4.508 . . 1 . 94 . . 58 PHE HA . 19911 1 53 . 1 1 7 7 PHE HB2 H 1 3.174 . . 2 . 92 . . 58 PHE HB2 . 19911 1 54 . 1 1 7 7 PHE HB3 H 1 3.019 . . 2 . 90 . . 58 PHE HB3 . 19911 1 55 . 1 1 7 7 PHE CA C 13 58.240 . . 1 . 95 . . 58 PHE CA . 19911 1 56 . 1 1 7 7 PHE CB C 13 39.524 0.042 . 1 . 91 . . 58 PHE CB . 19911 1 57 . 1 1 7 7 PHE N N 15 118.554 . . 1 . 214 . . 58 PHE N . 19911 1 58 . 1 1 8 8 ALA H H 1 7.940 . . 1 . 57 . . 59 ALA H . 19911 1 59 . 1 1 8 8 ALA HA H 1 4.201 . . 1 . 58 . . 59 ALA HA . 19911 1 60 . 1 1 8 8 ALA HB1 H 1 1.397 . . 1 . 55 . . 59 ALA HB1 . 19911 1 61 . 1 1 8 8 ALA HB2 H 1 1.397 . . 1 . 55 . . 59 ALA HB2 . 19911 1 62 . 1 1 8 8 ALA HB3 H 1 1.397 . . 1 . 55 . . 59 ALA HB3 . 19911 1 63 . 1 1 8 8 ALA CA C 13 53.089 . . 1 . 59 . . 59 ALA CA . 19911 1 64 . 1 1 8 8 ALA CB C 13 19.181 . . 1 . 56 . . 59 ALA CB . 19911 1 65 . 1 1 8 8 ALA N N 15 122.927 . . 1 . 207 . . 59 ALA N . 19911 1 66 . 1 1 9 9 ASN H H 1 8.071 . . 1 . 109 . . 60 ASN H . 19911 1 67 . 1 1 9 9 ASN HA H 1 4.702 . . 1 . 107 . . 60 ASN HA . 19911 1 68 . 1 1 9 9 ASN HB2 H 1 2.896 . . 2 . 112 . . 60 ASN HB2 . 19911 1 69 . 1 1 9 9 ASN HB3 H 1 2.716 . . 2 . 110 . . 60 ASN HB3 . 19911 1 70 . 1 1 9 9 ASN CA C 13 53.029 . . 1 . 108 . . 60 ASN CA . 19911 1 71 . 1 1 9 9 ASN CB C 13 38.899 0.001 . 1 . 111 . . 60 ASN CB . 19911 1 72 . 1 1 9 9 ASN N N 15 116.001 . . 1 . 213 . . 60 ASN N . 19911 1 73 . 1 1 10 10 LEU H H 1 7.884 . . 1 . 104 . . 61 LEU H . 19911 1 74 . 1 1 10 10 LEU HA H 1 4.564 . . 1 . 105 . . 61 LEU HA . 19911 1 75 . 1 1 10 10 LEU HB2 H 1 1.634 . . 2 . 123 . . 61 LEU HB2 . 19911 1 76 . 1 1 10 10 LEU HB3 H 1 1.408 . . 2 . 102 . . 61 LEU HB3 . 19911 1 77 . 1 1 10 10 LEU HG H 1 1.711 . . 1 . 124 . . 61 LEU HG . 19911 1 78 . 1 1 10 10 LEU HD11 H 1 0.876 . . 2 . 121 . . 61 LEU HD11 . 19911 1 79 . 1 1 10 10 LEU HD12 H 1 0.876 . . 2 . 121 . . 61 LEU HD12 . 19911 1 80 . 1 1 10 10 LEU HD13 H 1 0.876 . . 2 . 121 . . 61 LEU HD13 . 19911 1 81 . 1 1 10 10 LEU HD21 H 1 0.879 . . 2 . 119 . . 61 LEU HD21 . 19911 1 82 . 1 1 10 10 LEU HD22 H 1 0.879 . . 2 . 119 . . 61 LEU HD22 . 19911 1 83 . 1 1 10 10 LEU HD23 H 1 0.879 . . 2 . 119 . . 61 LEU HD23 . 19911 1 84 . 1 1 10 10 LEU CA C 13 53.507 . . 1 . 106 . . 61 LEU CA . 19911 1 85 . 1 1 10 10 LEU CB C 13 41.967 0.004 . 1 . 103 . . 61 LEU CB . 19911 1 86 . 1 1 10 10 LEU CG C 13 26.836 . . 1 . 125 . . 61 LEU CG . 19911 1 87 . 1 1 10 10 LEU CD1 C 13 23.397 . . 2 . 122 . . 61 LEU CD1 . 19911 1 88 . 1 1 10 10 LEU CD2 C 13 25.561 . . 2 . 120 . . 61 LEU CD2 . 19911 1 89 . 1 1 10 10 LEU N N 15 122.968 . . 1 . 199 . . 61 LEU N . 19911 1 90 . 1 1 11 11 PRO HA H 1 4.381 . . 1 . 6 . . 62 PRO HA . 19911 1 91 . 1 1 11 11 PRO HB2 H 1 2.221 . . 2 . 51 . . 62 PRO HB2 . 19911 1 92 . 1 1 11 11 PRO HB3 H 1 1.428 . . 2 . 49 . . 62 PRO HB3 . 19911 1 93 . 1 1 11 11 PRO HG2 H 1 1.798 . . 2 . 52 . . 62 PRO HG2 . 19911 1 94 . 1 1 11 11 PRO HG3 H 1 2.026 . . 2 . 54 . . 62 PRO HG3 . 19911 1 95 . 1 1 11 11 PRO HD2 H 1 3.844 . . 2 . 48 . . 62 PRO HD2 . 19911 1 96 . 1 1 11 11 PRO HD3 H 1 3.461 . . 2 . 46 . . 62 PRO HD3 . 19911 1 97 . 1 1 11 11 PRO CA C 13 63.112 . . 1 . 7 . . 62 PRO CA . 19911 1 98 . 1 1 11 11 PRO CB C 13 32.007 0.003 . 1 . 50 . . 62 PRO CB . 19911 1 99 . 1 1 11 11 PRO CG C 13 27.695 . . 1 . 53 . . 62 PRO CG . 19911 1 100 . 1 1 11 11 PRO CD C 13 50.474 0.001 . 1 . 47 . . 62 PRO CD . 19911 1 101 . 1 1 12 12 LEU H H 1 8.423 . . 1 . 149 . . 63 LEU H . 19911 1 102 . 1 1 12 12 LEU HA H 1 4.096 . . 1 . 162 . . 63 LEU HA . 19911 1 103 . 1 1 12 12 LEU HB2 H 1 1.679 . . 1 . 150 . . 63 LEU HB2 . 19911 1 104 . 1 1 12 12 LEU HB3 H 1 1.679 . . 1 . 151 . . 63 LEU HB3 . 19911 1 105 . 1 1 12 12 LEU HD11 H 1 0.960 . . 2 . 147 . . 63 LEU HD11 . 19911 1 106 . 1 1 12 12 LEU HD12 H 1 0.960 . . 2 . 147 . . 63 LEU HD12 . 19911 1 107 . 1 1 12 12 LEU HD13 H 1 0.960 . . 2 . 147 . . 63 LEU HD13 . 19911 1 108 . 1 1 12 12 LEU HD21 H 1 0.908 . . 2 . 145 . . 63 LEU HD21 . 19911 1 109 . 1 1 12 12 LEU HD22 H 1 0.908 . . 2 . 145 . . 63 LEU HD22 . 19911 1 110 . 1 1 12 12 LEU HD23 H 1 0.908 . . 2 . 145 . . 63 LEU HD23 . 19911 1 111 . 1 1 12 12 LEU CA C 13 57.164 . . 1 . 163 . . 63 LEU CA . 19911 1 112 . 1 1 12 12 LEU CB C 13 41.886 . . 1 . 152 . . 63 LEU CB . 19911 1 113 . 1 1 12 12 LEU CD1 C 13 24.517 . . 2 . 148 . . 63 LEU CD1 . 19911 1 114 . 1 1 12 12 LEU CD2 C 13 24.013 . . 2 . 146 . . 63 LEU CD2 . 19911 1 115 . 1 1 12 12 LEU N N 15 122.522 . . 1 . 204 . . 63 LEU N . 19911 1 116 . 1 1 13 13 TRP H H 1 7.859 . . 1 . 99 . . 64 TRP H . 19911 1 117 . 1 1 13 13 TRP HA H 1 4.558 . . 1 . 101 . . 64 TRP HA . 19911 1 118 . 1 1 13 13 TRP HB2 H 1 3.419 . . 2 . 98 . . 64 TRP HB2 . 19911 1 119 . 1 1 13 13 TRP HB3 H 1 3.343 . . 2 . 96 . . 64 TRP HB3 . 19911 1 120 . 1 1 13 13 TRP HE1 H 1 10.336 . . 1 . 194 . . 64 TRP HE1 . 19911 1 121 . 1 1 13 13 TRP CA C 13 58.335 . . 1 . 100 . . 64 TRP CA . 19911 1 122 . 1 1 13 13 TRP CB C 13 28.425 0.001 . 1 . 97 . . 64 TRP CB . 19911 1 123 . 1 1 13 13 TRP N N 15 117.881 . . 1 . 212 . . 64 TRP N . 19911 1 124 . 1 1 13 13 TRP NE1 N 15 130.107 . . 1 . 205 . . 64 TRP NE1 . 19911 1 125 . 1 1 14 14 LYS H H 1 7.337 . . 1 . 33 . . 65 LYS H . 19911 1 126 . 1 1 14 14 LYS HA H 1 4.069 . . 1 . 31 . . 65 LYS HA . 19911 1 127 . 1 1 14 14 LYS HB2 H 1 1.660 . . 2 . 39 . . 65 LYS HB2 . 19911 1 128 . 1 1 14 14 LYS HB3 H 1 1.300 . . 2 . 37 . . 65 LYS HB3 . 19911 1 129 . 1 1 14 14 LYS HG2 H 1 1.046 . . 1 . 42 . . 65 LYS HG2 . 19911 1 130 . 1 1 14 14 LYS HG3 H 1 1.011 . . 1 . 40 . . 65 LYS HG3 . 19911 1 131 . 1 1 14 14 LYS HD2 H 1 1.558 . . 1 . 43 . . 65 LYS HD2 . 19911 1 132 . 1 1 14 14 LYS HD3 H 1 1.558 . . 1 . 45 . . 65 LYS HD3 . 19911 1 133 . 1 1 14 14 LYS HE2 H 1 2.918 . . 1 . 34 . . 65 LYS HE2 . 19911 1 134 . 1 1 14 14 LYS HE3 H 1 2.918 . . 1 . 36 . . 65 LYS HE3 . 19911 1 135 . 1 1 14 14 LYS CA C 13 57.250 . . 1 . 32 . . 65 LYS CA . 19911 1 136 . 1 1 14 14 LYS CB C 13 32.917 . . 1 . 38 . . 65 LYS CB . 19911 1 137 . 1 1 14 14 LYS CG C 13 24.906 . . 1 . 41 . . 65 LYS CG . 19911 1 138 . 1 1 14 14 LYS CD C 13 29.264 . . 1 . 44 . . 65 LYS CD . 19911 1 139 . 1 1 14 14 LYS CE C 13 42.141 . . 1 . 35 . . 65 LYS CE . 19911 1 140 . 1 1 14 14 LYS N N 15 121.770 . . 1 . 206 . . 65 LYS N . 19911 1 141 . 1 1 15 15 GLN H H 1 7.894 . . 1 . 172 . . 66 GLN H . 19911 1 142 . 1 1 15 15 GLN HA H 1 4.058 . . 1 . 173 . . 66 GLN HA . 19911 1 143 . 1 1 15 15 GLN HB2 H 1 2.065 . . 1 . 168 . . 66 GLN HB2 . 19911 1 144 . 1 1 15 15 GLN HB3 H 1 2.065 . . 1 . 166 . . 66 GLN HB3 . 19911 1 145 . 1 1 15 15 GLN HG2 H 1 2.307 . . 2 . 171 . . 66 GLN HG2 . 19911 1 146 . 1 1 15 15 GLN HG3 H 1 2.116 . . 2 . 169 . . 66 GLN HG3 . 19911 1 147 . 1 1 15 15 GLN CA C 13 57.316 . . 1 . 174 . . 66 GLN CA . 19911 1 148 . 1 1 15 15 GLN CB C 13 29.102 . . 1 . 167 . . 66 GLN CB . 19911 1 149 . 1 1 15 15 GLN CG C 13 33.989 0.003 . 1 . 170 . . 66 GLN CG . 19911 1 150 . 1 1 15 15 GLN N N 15 119.768 . . 1 . 200 . . 66 GLN N . 19911 1 151 . 1 1 16 16 GLN H H 1 8.226 . . 1 . 156 . . 67 GLN H . 19911 1 152 . 1 1 16 16 GLN HA H 1 4.233 . . 1 . 161 . . 67 GLN HA . 19911 1 153 . 1 1 16 16 GLN HB2 H 1 2.098 . . 1 . 155 . . 67 GLN HB2 . 19911 1 154 . 1 1 16 16 GLN HB3 H 1 2.098 . . 1 . 153 . . 67 GLN HB3 . 19911 1 155 . 1 1 16 16 GLN HG2 H 1 2.446 . . 2 . 159 . . 67 GLN HG2 . 19911 1 156 . 1 1 16 16 GLN HG3 H 1 2.394 . . 2 . 157 . . 67 GLN HG3 . 19911 1 157 . 1 1 16 16 GLN CA C 13 56.886 . . 1 . 160 . . 67 GLN CA . 19911 1 158 . 1 1 16 16 GLN CB C 13 29.210 . . 1 . 154 . . 67 GLN CB . 19911 1 159 . 1 1 16 16 GLN CG C 13 33.938 0.006 . 1 . 158 . . 67 GLN CG . 19911 1 160 . 1 1 16 16 GLN N N 15 119.028 . . 1 . 210 . . 67 GLN N . 19911 1 161 . 1 1 17 17 ASN H H 1 8.150 . . 1 . 113 . . 68 ASN H . 19911 1 162 . 1 1 17 17 ASN HA H 1 4.680 . . 1 . 114 . . 68 ASN HA . 19911 1 163 . 1 1 17 17 ASN HB2 H 1 2.866 . . 2 . 117 . . 68 ASN HB2 . 19911 1 164 . 1 1 17 17 ASN HB3 H 1 2.750 . . 2 . 116 . . 68 ASN HB3 . 19911 1 165 . 1 1 17 17 ASN CA C 13 54.027 . . 1 . 115 . . 68 ASN CA . 19911 1 166 . 1 1 17 17 ASN CB C 13 38.740 0.001 . 1 . 118 . . 68 ASN CB . 19911 1 167 . 1 1 17 17 ASN N N 15 121.037 . . 1 . 215 . . 68 ASN N . 19911 1 168 . 1 1 18 18 LEU H H 1 8.092 . . 1 . 140 . . 69 LEU H . 19911 1 169 . 1 1 18 18 LEU HA H 1 4.326 . . 1 . 176 . . 69 LEU HA . 19911 1 170 . 1 1 18 18 LEU HB2 H 1 1.626 . . 2 . 139 . . 69 LEU HB2 . 19911 1 171 . 1 1 18 18 LEU HB3 H 1 1.753 . . 2 . 137 . . 69 LEU HB3 . 19911 1 172 . 1 1 18 18 LEU HG H 1 1.682 . . 1 . 201 . . 69 LEU HG . 19911 1 173 . 1 1 18 18 LEU HD11 H 1 0.908 . . 2 . 141 . . 69 LEU HD11 . 19911 1 174 . 1 1 18 18 LEU HD12 H 1 0.908 . . 2 . 141 . . 69 LEU HD12 . 19911 1 175 . 1 1 18 18 LEU HD13 H 1 0.908 . . 2 . 141 . . 69 LEU HD13 . 19911 1 176 . 1 1 18 18 LEU HD21 H 1 0.933 . . 2 . 143 . . 69 LEU HD21 . 19911 1 177 . 1 1 18 18 LEU HD22 H 1 0.933 . . 2 . 143 . . 69 LEU HD22 . 19911 1 178 . 1 1 18 18 LEU HD23 H 1 0.933 . . 2 . 143 . . 69 LEU HD23 . 19911 1 179 . 1 1 18 18 LEU CA C 13 55.967 . . 1 . 177 . . 69 LEU CA . 19911 1 180 . 1 1 18 18 LEU CB C 13 42.372 0.006 . 1 . 138 . . 69 LEU CB . 19911 1 181 . 1 1 18 18 LEU CG C 13 27.154 . . 1 . 202 . . 69 LEU CG . 19911 1 182 . 1 1 18 18 LEU CD1 C 13 23.373 . . 2 . 142 . . 69 LEU CD1 . 19911 1 183 . 1 1 18 18 LEU CD2 C 13 25.300 . . 2 . 144 . . 69 LEU CD2 . 19911 1 184 . 1 1 18 18 LEU N N 15 121.918 . . 1 . 209 . . 69 LEU N . 19911 1 185 . 1 1 20 20 LYS HA H 1 4.308 . . 1 . 181 . . 71 LYS HA . 19911 1 186 . 1 1 20 20 LYS HB2 H 1 1.835 . . 2 . 186 . . 71 LYS HB2 . 19911 1 187 . 1 1 20 20 LYS HB3 H 1 1.900 . . 2 . 185 . . 71 LYS HB3 . 19911 1 188 . 1 1 20 20 LYS HG2 H 1 1.527 . . 1 . 190 . . 71 LYS HG2 . 19911 1 189 . 1 1 20 20 LYS HG3 H 1 1.527 . . 1 . 189 . . 71 LYS HG3 . 19911 1 190 . 1 1 20 20 LYS HD2 H 1 1.720 . . 1 . 182 . . 71 LYS HD2 . 19911 1 191 . 1 1 20 20 LYS HD3 H 1 1.720 . . 1 . 184 . . 71 LYS HD3 . 19911 1 192 . 1 1 20 20 LYS HE2 H 1 3.022 . . 1 . 87 . . 71 LYS HE2 . 19911 1 193 . 1 1 20 20 LYS HE3 H 1 3.022 . . 1 . 85 . . 71 LYS HE3 . 19911 1 194 . 1 1 20 20 LYS CA C 13 56.823 . . 1 . 188 . . 71 LYS CA . 19911 1 195 . 1 1 20 20 LYS CB C 13 32.832 0.004 . 1 . 187 . . 71 LYS CB . 19911 1 196 . 1 1 20 20 LYS CG C 13 24.956 . . 1 . 191 . . 71 LYS CG . 19911 1 197 . 1 1 20 20 LYS CD C 13 29.213 . . 1 . 183 . . 71 LYS CD . 19911 1 198 . 1 1 20 20 LYS CE C 13 42.216 . . 1 . 86 . . 71 LYS CE . 19911 1 199 . 1 1 21 21 GLU HA H 1 4.295 . . 1 . 179 . . 72 GLU HA . 19911 1 200 . 1 1 21 21 GLU HB2 H 1 2.010 . . 2 . 80 . . 72 GLU HB2 . 19911 1 201 . 1 1 21 21 GLU HB3 H 1 2.098 . . 2 . 81 . . 72 GLU HB3 . 19911 1 202 . 1 1 21 21 GLU HG2 H 1 2.320 . . 1 . 84 . . 72 GLU HG2 . 19911 1 203 . 1 1 21 21 GLU HG3 H 1 2.320 . . 1 . 82 . . 72 GLU HG3 . 19911 1 204 . 1 1 21 21 GLU CA C 13 56.883 . . 1 . 180 . . 72 GLU CA . 19911 1 205 . 1 1 21 21 GLU CB C 13 30.358 . . 1 . 79 . . 72 GLU CB . 19911 1 206 . 1 1 21 21 GLU CG C 13 36.337 . . 1 . 83 . . 72 GLU CG . 19911 1 207 . 1 1 22 22 LYS H H 1 8.164 . . 1 . 198 . . 73 LYS H . 19911 1 208 . 1 1 22 22 LYS HA H 1 4.275 . . 1 . 192 . . 73 LYS HA . 19911 1 209 . 1 1 22 22 LYS HG2 H 1 1.438 . . 1 . 195 . . 73 LYS HG2 . 19911 1 210 . 1 1 22 22 LYS HG3 H 1 1.438 . . 1 . 197 . . 73 LYS HG3 . 19911 1 211 . 1 1 22 22 LYS CA C 13 56.936 . . 1 . 193 . . 73 LYS CA . 19911 1 212 . 1 1 22 22 LYS CG C 13 24.915 . . 1 . 196 . . 73 LYS CG . 19911 1 213 . 1 1 22 22 LYS N N 15 121.978 . . 1 . 216 . . 73 LYS N . 19911 1 214 . 1 1 23 23 GLY H H 1 8.350 . . 1 . 175 . . 74 GLY H . 19911 1 215 . 1 1 23 23 GLY HA2 H 1 3.950 . . 1 . 12 . . 74 GLY HA2 . 19911 1 216 . 1 1 23 23 GLY HA3 H 1 3.950 . . 1 . 10 . . 74 GLY HA3 . 19911 1 217 . 1 1 23 23 GLY CA C 13 45.455 . . 1 . 11 . . 74 GLY CA . 19911 1 218 . 1 1 23 23 GLY N N 15 109.387 . . 1 . 203 . . 74 GLY N . 19911 1 219 . 1 1 24 24 LEU H H 1 8.033 . . 1 . 74 . . 75 LEU H . 19911 1 220 . 1 1 24 24 LEU HA H 1 4.251 . . 1 . 78 . . 75 LEU HA . 19911 1 221 . 1 1 24 24 LEU HB2 H 1 1.470 . . 2 . 77 . . 75 LEU HB2 . 19911 1 222 . 1 1 24 24 LEU HB3 H 1 1.369 . . 2 . 75 . . 75 LEU HB3 . 19911 1 223 . 1 1 24 24 LEU HG H 1 1.477 . . 1 . 164 . . 75 LEU HG . 19911 1 224 . 1 1 24 24 LEU HD11 H 1 0.823 . . 2 . 70 . . 75 LEU HD11 . 19911 1 225 . 1 1 24 24 LEU HD12 H 1 0.823 . . 2 . 70 . . 75 LEU HD12 . 19911 1 226 . 1 1 24 24 LEU HD13 H 1 0.823 . . 2 . 70 . . 75 LEU HD13 . 19911 1 227 . 1 1 24 24 LEU HD21 H 1 0.884 . . 2 . 72 . . 75 LEU HD21 . 19911 1 228 . 1 1 24 24 LEU HD22 H 1 0.884 . . 2 . 72 . . 75 LEU HD22 . 19911 1 229 . 1 1 24 24 LEU HD23 H 1 0.884 . . 2 . 72 . . 75 LEU HD23 . 19911 1 230 . 1 1 24 24 LEU CA C 13 55.554 . . 1 . 178 . . 75 LEU CA . 19911 1 231 . 1 1 24 24 LEU CB C 13 42.421 0.001 . 1 . 76 . . 75 LEU CB . 19911 1 232 . 1 1 24 24 LEU CG C 13 26.906 . . 1 . 165 . . 75 LEU CG . 19911 1 233 . 1 1 24 24 LEU CD1 C 13 23.534 . . 2 . 71 . . 75 LEU CD1 . 19911 1 234 . 1 1 24 24 LEU CD2 C 13 24.900 . . 2 . 73 . . 75 LEU CD2 . 19911 1 235 . 1 1 24 24 LEU N N 15 121.679 . . 1 . 208 . . 75 LEU N . 19911 1 236 . 1 1 25 25 PHE H H 1 8.170 . . 1 . 66 . . 76 PHE H . 19911 1 237 . 1 1 25 25 PHE HA H 1 4.638 . . 1 . 64 . . 76 PHE HA . 19911 1 238 . 1 1 25 25 PHE HB2 H 1 3.245 . . 2 . 69 . . 76 PHE HB2 . 19911 1 239 . 1 1 25 25 PHE HB3 H 1 2.993 . . 2 . 67 . . 76 PHE HB3 . 19911 1 240 . 1 1 25 25 PHE CA C 13 57.359 . . 1 . 65 . . 76 PHE CA . 19911 1 241 . 1 1 25 25 PHE CB C 13 39.519 0.04 . 1 . 68 . . 76 PHE CB . 19911 1 242 . 1 1 25 25 PHE N N 15 120.058 . . 1 . 211 . . 76 PHE N . 19911 1 stop_ save_