data_4428 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4428 _Entry.Title ; Solution Structure of the Headpiece Domain of Chicken Villin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-02 _Entry.Accession_date 1999-10-04 _Entry.Last_release_date 2001-07-30 _Entry.Original_release_date 2001-07-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 D. Vardar . . . 4428 2 D. Buckley . A. . 4428 3 B. Frank . S. . 4428 4 C. McKnight . J. . 4428 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4428 coupling_constants 1 4428 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 456 4428 '15N chemical shifts' 69 4428 'coupling constants' 42 4428 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 . . 2001-07-30 1999-10-02 original author . 4428 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4428 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10600386 _Citation.Full_citation . _Citation.Title 'NMR structure of an F-actin-binding "headpiece" motif from villin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _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 1299 _Citation.Page_last 1310 _Citation.Year 1999 _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 D. Vardar . . . 4428 1 2 D. Buckley . A. . 4428 1 3 B. Frank . S. . 4428 1 4 C. McKnight . J. . 4428 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'F-actin binding domain' 4428 1 salt-bridge 4428 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_VILLIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_VILLIN _Assembly.Entry_ID 4428 _Assembly.ID 1 _Assembly.Name 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4428 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' 1 $CHICKEN_VILLIN . . . native . . . . . 4428 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1QQV . . . . . . 4428 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' system 4428 1 VILLIN abbreviation 4428 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CHICKEN_VILLIN _Entity.Sf_category entity _Entity.Sf_framecode CHICKEN_VILLIN _Entity.Entry_ID 4428 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' _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 ; PTKLETFPLDVLVNTAAEDL PRGVDPSRKENHLSDEDFKA VFGMTRSAFANLPLWKQQNL KKEKGLF ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 2015-11-24 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 BMRB 11519 . protein . . . . . 52.24 36 100.00 100.00 3.45e-15 . . . . 4428 1 2 no BMRB 11520 . protein . . . . . 52.24 36 100.00 100.00 3.45e-15 . . . . 4428 1 3 no BMRB 11521 . protein . . . . . 52.24 36 100.00 100.00 3.45e-15 . . . . 4428 1 4 no BMRB 15097 . D6-HP . . . . . 100.00 208 100.00 100.00 1.41e-38 . . . . 4428 1 5 no BMRB 15245 . villin_G34L . . . . . 52.24 36 97.14 97.14 8.15e-14 . . . . 4428 1 6 no BMRB 17698 . HP67_H41F . . . . . 100.00 67 98.51 98.51 1.65e-38 . . . . 4428 1 7 no PDB 1QQV . "Solution Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 100.00 67 100.00 100.00 5.91e-40 . . . . 4428 1 8 no PDB 1VII . "Thermostable Subdomain From Chicken Villin Headpiece, Nmr, Minimized Average Structure" . . . . . 52.24 36 100.00 100.00 3.45e-15 . . . . 4428 1 9 no PDB 1YRF . "Chicken Villin Subdomain Hp-35, N68h, Ph6.7" . . . . . 52.24 35 97.14 100.00 1.58e-14 . . . . 4428 1 10 no PDB 1YRI . "Chicken Villin Subdomain Hp-35, N68h, Ph6.4" . . . . . 52.24 35 97.14 100.00 1.58e-14 . . . . 4428 1 11 no PDB 1YU5 . "Crystal Structure Of The Headpiece Domain Of Chicken Villin" . . . . . 100.00 67 100.00 100.00 5.91e-40 . . . . 4428 1 12 no PDB 1YU7 . "Crystal Structure Of The W64y Mutant Of Villin Headpiece" . . . . . 100.00 67 98.51 100.00 1.98e-39 . . . . 4428 1 13 no PDB 1YU8 . "Crystal Structure Of The R37a Mutant Of Villin Headpiece" . . . . . 100.00 67 98.51 98.51 5.86e-39 . . . . 4428 1 14 no PDB 2PPZ . "Nmr Solution Structure Of The Villin Headpiece Mutant G34l" . . . . . 52.24 36 97.14 97.14 8.15e-14 . . . . 4428 1 15 no PDB 2RJV . "Crystal Structure Of The H41y Mutant Of Villin Headpiece, P 21 21 21 Space Group" . . . . . 100.00 67 98.51 100.00 3.26e-39 . . . . 4428 1 16 no PDB 2RJW . "The Crystal Structure Of The H41y Mutant Of Villin Headpiece, P61 Space Group" . . . . . 100.00 67 98.51 100.00 3.26e-39 . . . . 4428 1 17 no PDB 2RJX . "Crystal Structure Of The Headpiece Domain Of Chicken Villin, P61 Space Group" . . . . . 100.00 67 100.00 100.00 5.91e-40 . . . . 4428 1 18 no PDB 2RJY . "Crystal Structure Of Villin Headpiece, P21 21 21 Space Group" . . . . . 100.00 67 100.00 100.00 5.91e-40 . . . . 4428 1 19 no PDB 3MYA . "Crystal Structure Of Hp67 H41f - P61" . . . . . 100.00 67 98.51 98.51 1.65e-38 . . . . 4428 1 20 no PDB 3MYC . "Crystal Structure Of Hp67 H41f - P212121" . . . . . 100.00 67 98.51 98.51 1.65e-38 . . . . 4428 1 21 no PDB 3MYE . "Crystal Structure Of Hp67 L61gl" . . . . . 101.49 68 98.53 98.53 4.54e-38 . . . . 4428 1 22 no PDB 3NKJ . "Crystal Structure Of Hp67 L61g" . . . . . 100.00 67 98.51 98.51 8.67e-39 . . . . 4428 1 23 no GB AAA49133 . "villin [Gallus gallus]" . . . . . 100.00 826 100.00 100.00 1.14e-36 . . . . 4428 1 24 no REF NP_990773 . "villin-1 [Gallus gallus]" . . . . . 100.00 826 100.00 100.00 1.14e-36 . . . . 4428 1 25 no REF XP_003207697 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 100.00 826 98.51 98.51 8.06e-36 . . . . 4428 1 26 no REF XP_010711916 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 100.00 826 98.51 98.51 8.06e-36 . . . . 4428 1 27 no REF XP_010711917 . "PREDICTED: villin-1 [Meleagris gallopavo]" . . . . . 100.00 826 98.51 98.51 8.06e-36 . . . . 4428 1 28 no SP P02640 . "RecName: Full=Villin-1" . . . . . 100.00 826 100.00 100.00 1.14e-36 . . . . 4428 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' common 4428 1 VILLIN abbreviation 4428 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 10 PRO . 4428 1 2 11 THR . 4428 1 3 12 LYS . 4428 1 4 13 LEU . 4428 1 5 14 GLU . 4428 1 6 15 THR . 4428 1 7 16 PHE . 4428 1 8 17 PRO . 4428 1 9 18 LEU . 4428 1 10 19 ASP . 4428 1 11 20 VAL . 4428 1 12 21 LEU . 4428 1 13 22 VAL . 4428 1 14 23 ASN . 4428 1 15 24 THR . 4428 1 16 25 ALA . 4428 1 17 26 ALA . 4428 1 18 27 GLU . 4428 1 19 28 ASP . 4428 1 20 29 LEU . 4428 1 21 30 PRO . 4428 1 22 31 ARG . 4428 1 23 32 GLY . 4428 1 24 33 VAL . 4428 1 25 34 ASP . 4428 1 26 35 PRO . 4428 1 27 36 SER . 4428 1 28 37 ARG . 4428 1 29 38 LYS . 4428 1 30 39 GLU . 4428 1 31 40 ASN . 4428 1 32 41 HIS . 4428 1 33 42 LEU . 4428 1 34 43 SER . 4428 1 35 44 ASP . 4428 1 36 45 GLU . 4428 1 37 46 ASP . 4428 1 38 47 PHE . 4428 1 39 48 LYS . 4428 1 40 49 ALA . 4428 1 41 50 VAL . 4428 1 42 51 PHE . 4428 1 43 52 GLY . 4428 1 44 53 MET . 4428 1 45 54 THR . 4428 1 46 55 ARG . 4428 1 47 56 SER . 4428 1 48 57 ALA . 4428 1 49 58 PHE . 4428 1 50 59 ALA . 4428 1 51 60 ASN . 4428 1 52 61 LEU . 4428 1 53 62 PRO . 4428 1 54 63 LEU . 4428 1 55 64 TRP . 4428 1 56 65 LYS . 4428 1 57 66 GLN . 4428 1 58 67 GLN . 4428 1 59 68 ASN . 4428 1 60 69 LEU . 4428 1 61 70 LYS . 4428 1 62 71 LYS . 4428 1 63 72 GLU . 4428 1 64 73 LYS . 4428 1 65 74 GLY . 4428 1 66 75 LEU . 4428 1 67 76 PHE . 4428 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 . PRO 1 1 4428 1 . THR 2 2 4428 1 . LYS 3 3 4428 1 . LEU 4 4 4428 1 . GLU 5 5 4428 1 . THR 6 6 4428 1 . PHE 7 7 4428 1 . PRO 8 8 4428 1 . LEU 9 9 4428 1 . ASP 10 10 4428 1 . VAL 11 11 4428 1 . LEU 12 12 4428 1 . VAL 13 13 4428 1 . ASN 14 14 4428 1 . THR 15 15 4428 1 . ALA 16 16 4428 1 . ALA 17 17 4428 1 . GLU 18 18 4428 1 . ASP 19 19 4428 1 . LEU 20 20 4428 1 . PRO 21 21 4428 1 . ARG 22 22 4428 1 . GLY 23 23 4428 1 . VAL 24 24 4428 1 . ASP 25 25 4428 1 . PRO 26 26 4428 1 . SER 27 27 4428 1 . ARG 28 28 4428 1 . LYS 29 29 4428 1 . GLU 30 30 4428 1 . ASN 31 31 4428 1 . HIS 32 32 4428 1 . LEU 33 33 4428 1 . SER 34 34 4428 1 . ASP 35 35 4428 1 . GLU 36 36 4428 1 . ASP 37 37 4428 1 . PHE 38 38 4428 1 . LYS 39 39 4428 1 . ALA 40 40 4428 1 . VAL 41 41 4428 1 . PHE 42 42 4428 1 . GLY 43 43 4428 1 . MET 44 44 4428 1 . THR 45 45 4428 1 . ARG 46 46 4428 1 . SER 47 47 4428 1 . ALA 48 48 4428 1 . PHE 49 49 4428 1 . ALA 50 50 4428 1 . ASN 51 51 4428 1 . LEU 52 52 4428 1 . PRO 53 53 4428 1 . LEU 54 54 4428 1 . TRP 55 55 4428 1 . LYS 56 56 4428 1 . GLN 57 57 4428 1 . GLN 58 58 4428 1 . ASN 59 59 4428 1 . LEU 60 60 4428 1 . LYS 61 61 4428 1 . LYS 62 62 4428 1 . GLU 63 63 4428 1 . LYS 64 64 4428 1 . GLY 65 65 4428 1 . LEU 66 66 4428 1 . PHE 67 67 4428 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 4428 _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 $CHICKEN_VILLIN . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 4428 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 4428 _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 $CHICKEN_VILLIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4428 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4428 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' . . . 1 $CHICKEN_VILLIN . . 1 . . mM . . . . 4428 1 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 4428 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4428 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' [U-15N] . . 1 $CHICKEN_VILLIN . . 1 . . mM . . . . 4428 2 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 4428 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4428 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' '[U-15N; U-10% 13C]' . . 1 $CHICKEN_VILLIN . . 1 . . mM . . . . 4428 3 2 'phosphate buffer' . . . . . . . 10 . . mM . . . . 4428 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 4428 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HEADPIECE DOMAIN FROM CHICKEN VILLIN' . . . 1 $CHICKEN_VILLIN . . 1 . . mM . . . . 4428 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4428 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . n/a 4428 1 temperature 293 . K 4428 1 'ionic strength' 10 . mM 4428 1 pressure 1 . atm 4428 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4428 _Software.ID 1 _Software.Name NMRPIPE _Software.Version . _Software.Details . save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4428 _Software.ID 2 _Software.Name X-PLOR _Software.Version . _Software.Details . save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4428 _Software.ID 3 _Software.Name XWINNMR _Software.Version . _Software.Details . save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 4428 _Software.ID 4 _Software.Name NMRVIEW _Software.Version . _Software.Details . save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4428 _Software.ID 5 _Software.Name FELIX _Software.Version . _Software.Details . save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 4428 _Software.ID 6 _Software.Name MOLMOL _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4428 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4428 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DMX . 500 . . . 4428 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 4428 _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 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4428 1 2 '3D 15N-SEPARATED NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4428 1 3 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4428 1 4 E-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4428 1 5 HNHB . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4428 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4428 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4428 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-SEPARATED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4428 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4428 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4428 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4428 _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 1 . . . . . . ppm . . . . . . . . . . . . . 4428 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 4428 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4428 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4428 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 PRO HA H 1 4.31 . . . . . . . . . . . 4428 1 2 . 1 1 1 1 PRO HB2 H 1 2.31 . . . . . . . . . . . 4428 1 3 . 1 1 1 1 PRO HB3 H 1 1.88 . . . . . . . . . . . 4428 1 4 . 1 1 1 1 PRO HG2 H 1 1.94 . . . . . . . . . . . 4428 1 5 . 1 1 1 1 PRO HD2 H 1 3.23 . . . . . . . . . . . 4428 1 6 . 1 1 2 2 THR N N 15 120.20 . . . . . . . . . . . 4428 1 7 . 1 1 2 2 THR H H 1 8.18 . . . . . . . . . . . 4428 1 8 . 1 1 2 2 THR HA H 1 4.16 . . . . . . . . . . . 4428 1 9 . 1 1 2 2 THR HB H 1 3.98 . . . . . . . . . . . 4428 1 10 . 1 1 2 2 THR HG21 H 1 1.06 . . . . . . . . . . . 4428 1 11 . 1 1 2 2 THR HG22 H 1 1.06 . . . . . . . . . . . 4428 1 12 . 1 1 2 2 THR HG23 H 1 1.06 . . . . . . . . . . . 4428 1 13 . 1 1 3 3 LYS N N 15 127.84 . . . . . . . . . . . 4428 1 14 . 1 1 3 3 LYS H H 1 8.34 . . . . . . . . . . . 4428 1 15 . 1 1 3 3 LYS HA H 1 4.14 . . . . . . . . . . . 4428 1 16 . 1 1 3 3 LYS HB2 H 1 1.67 . . . . . . . . . . . 4428 1 17 . 1 1 3 3 LYS HB3 H 1 1.61 . . . . . . . . . . . 4428 1 18 . 1 1 3 3 LYS HG2 H 1 1.22 . . . . . . . . . . . 4428 1 19 . 1 1 3 3 LYS HD2 H 1 1.51 . . . . . . . . . . . 4428 1 20 . 1 1 3 3 LYS HE2 H 1 2.82 . . . . . . . . . . . 4428 1 21 . 1 1 4 4 LEU N N 15 127.66 . . . . . . . . . . . 4428 1 22 . 1 1 4 4 LEU H H 1 8.18 . . . . . . . . . . . 4428 1 23 . 1 1 4 4 LEU HA H 1 4.24 . . . . . . . . . . . 4428 1 24 . 1 1 4 4 LEU HB2 H 1 1.31 . . . . . . . . . . . 4428 1 25 . 1 1 4 4 LEU HB3 H 1 1.31 . . . . . . . . . . . 4428 1 26 . 1 1 4 4 LEU HG H 1 1.40 . . . . . . . . . . . 4428 1 27 . 1 1 4 4 LEU HD11 H 1 0.62 . . . . . . . . . . . 4428 1 28 . 1 1 4 4 LEU HD12 H 1 0.62 . . . . . . . . . . . 4428 1 29 . 1 1 4 4 LEU HD13 H 1 0.62 . . . . . . . . . . . 4428 1 30 . 1 1 4 4 LEU HD21 H 1 0.66 . . . . . . . . . . . 4428 1 31 . 1 1 4 4 LEU HD22 H 1 0.66 . . . . . . . . . . . 4428 1 32 . 1 1 4 4 LEU HD23 H 1 0.66 . . . . . . . . . . . 4428 1 33 . 1 1 5 5 GLU N N 15 126.74 . . . . . . . . . . . 4428 1 34 . 1 1 5 5 GLU H H 1 8.62 . . . . . . . . . . . 4428 1 35 . 1 1 5 5 GLU HA H 1 4.09 . . . . . . . . . . . 4428 1 36 . 1 1 5 5 GLU HB2 H 1 1.90 . . . . . . . . . . . 4428 1 37 . 1 1 5 5 GLU HB3 H 1 1.78 . . . . . . . . . . . 4428 1 38 . 1 1 5 5 GLU HG2 H 1 2.08 . . . . . . . . . . . 4428 1 39 . 1 1 6 6 THR N N 15 117.49 . . . . . . . . . . . 4428 1 40 . 1 1 6 6 THR H H 1 7.69 . . . . . . . . . . . 4428 1 41 . 1 1 6 6 THR HA H 1 4.85 . . . . . . . . . . . 4428 1 42 . 1 1 6 6 THR HB H 1 3.85 . . . . . . . . . . . 4428 1 43 . 1 1 6 6 THR HG21 H 1 0.79 . . . . . . . . . . . 4428 1 44 . 1 1 6 6 THR HG22 H 1 0.79 . . . . . . . . . . . 4428 1 45 . 1 1 6 6 THR HG23 H 1 0.79 . . . . . . . . . . . 4428 1 46 . 1 1 7 7 PHE N N 15 122.11 . . . . . . . . . . . 4428 1 47 . 1 1 7 7 PHE H H 1 8.61 . . . . . . . . . . . 4428 1 48 . 1 1 7 7 PHE HA H 1 4.83 . . . . . . . . . . . 4428 1 49 . 1 1 7 7 PHE HB2 H 1 2.86 . . . . . . . . . . . 4428 1 50 . 1 1 7 7 PHE HB3 H 1 2.17 . . . . . . . . . . . 4428 1 51 . 1 1 7 7 PHE HD1 H 1 7.06 . . . . . . . . . . . 4428 1 52 . 1 1 7 7 PHE HE1 H 1 6.99 . . . . . . . . . . . 4428 1 53 . 1 1 8 8 PRO HA H 1 4.38 . . . . . . . . . . . 4428 1 54 . 1 1 8 8 PRO HB2 H 1 2.41 . . . . . . . . . . . 4428 1 55 . 1 1 8 8 PRO HB3 H 1 1.91 . . . . . . . . . . . 4428 1 56 . 1 1 8 8 PRO HG2 H 1 2.07 . . . . . . . . . . . 4428 1 57 . 1 1 8 8 PRO HG3 H 1 2.00 . . . . . . . . . . . 4428 1 58 . 1 1 8 8 PRO HD2 H 1 3.60 . . . . . . . . . . . 4428 1 59 . 1 1 8 8 PRO HD3 H 1 3.93 . . . . . . . . . . . 4428 1 60 . 1 1 9 9 LEU N N 15 125.35 . . . . . . . . . . . 4428 1 61 . 1 1 9 9 LEU H H 1 8.47 . . . . . . . . . . . 4428 1 62 . 1 1 9 9 LEU HA H 1 3.67 . . . . . . . . . . . 4428 1 63 . 1 1 9 9 LEU HB2 H 1 1.57 . . . . . . . . . . . 4428 1 64 . 1 1 9 9 LEU HB3 H 1 1.30 . . . . . . . . . . . 4428 1 65 . 1 1 9 9 LEU HG H 1 1.43 . . . . . . . . . . . 4428 1 66 . 1 1 9 9 LEU HD11 H 1 0.67 . . . . . . . . . . . 4428 1 67 . 1 1 9 9 LEU HD12 H 1 0.67 . . . . . . . . . . . 4428 1 68 . 1 1 9 9 LEU HD13 H 1 0.67 . . . . . . . . . . . 4428 1 69 . 1 1 10 10 ASP N N 15 115.70 . . . . . . . . . . . 4428 1 70 . 1 1 10 10 ASP H H 1 8.37 . . . . . . . . . . . 4428 1 71 . 1 1 10 10 ASP HA H 1 4.09 . . . . . . . . . . . 4428 1 72 . 1 1 10 10 ASP HB2 H 1 2.47 . . . . . . . . . . . 4428 1 73 . 1 1 10 10 ASP HB3 H 1 2.47 . . . . . . . . . . . 4428 1 74 . 1 1 11 11 VAL N N 15 119.64 . . . . . . . . . . . 4428 1 75 . 1 1 11 11 VAL H H 1 7.12 . . . . . . . . . . . 4428 1 76 . 1 1 11 11 VAL HA H 1 3.75 . . . . . . . . . . . 4428 1 77 . 1 1 11 11 VAL HB H 1 2.11 . . . . . . . . . . . 4428 1 78 . 1 1 11 11 VAL HG11 H 1 0.65 . . . . . . . . . . . 4428 1 79 . 1 1 11 11 VAL HG12 H 1 0.65 . . . . . . . . . . . 4428 1 80 . 1 1 11 11 VAL HG13 H 1 0.65 . . . . . . . . . . . 4428 1 81 . 1 1 11 11 VAL HG21 H 1 0.97 . . . . . . . . . . . 4428 1 82 . 1 1 11 11 VAL HG22 H 1 0.97 . . . . . . . . . . . 4428 1 83 . 1 1 11 11 VAL HG23 H 1 0.97 . . . . . . . . . . . 4428 1 84 . 1 1 12 12 LEU N N 15 120.26 . . . . . . . . . . . 4428 1 85 . 1 1 12 12 LEU H H 1 7.18 . . . . . . . . . . . 4428 1 86 . 1 1 12 12 LEU HA H 1 3.88 . . . . . . . . . . . 4428 1 87 . 1 1 12 12 LEU HB2 H 1 1.04 . . . . . . . . . . . 4428 1 88 . 1 1 12 12 LEU HB3 H 1 1.63 . . . . . . . . . . . 4428 1 89 . 1 1 12 12 LEU HG H 1 1.52 . . . . . . . . . . . 4428 1 90 . 1 1 12 12 LEU HD11 H 1 0.78 . . . . . . . . . . . 4428 1 91 . 1 1 12 12 LEU HD12 H 1 0.78 . . . . . . . . . . . 4428 1 92 . 1 1 12 12 LEU HD13 H 1 0.78 . . . . . . . . . . . 4428 1 93 . 1 1 12 12 LEU HD21 H 1 0.48 . . . . . . . . . . . 4428 1 94 . 1 1 12 12 LEU HD22 H 1 0.48 . . . . . . . . . . . 4428 1 95 . 1 1 12 12 LEU HD23 H 1 0.48 . . . . . . . . . . . 4428 1 96 . 1 1 13 13 VAL N N 15 120.51 . . . . . . . . . . . 4428 1 97 . 1 1 13 13 VAL H H 1 7.89 . . . . . . . . . . . 4428 1 98 . 1 1 13 13 VAL HA H 1 3.75 . . . . . . . . . . . 4428 1 99 . 1 1 13 13 VAL HB H 1 1.80 . . . . . . . . . . . 4428 1 100 . 1 1 13 13 VAL HG11 H 1 0.81 . . . . . . . . . . . 4428 1 101 . 1 1 13 13 VAL HG12 H 1 0.81 . . . . . . . . . . . 4428 1 102 . 1 1 13 13 VAL HG13 H 1 0.81 . . . . . . . . . . . 4428 1 103 . 1 1 13 13 VAL HG21 H 1 0.84 . . . . . . . . . . . 4428 1 104 . 1 1 13 13 VAL HG22 H 1 0.84 . . . . . . . . . . . 4428 1 105 . 1 1 13 13 VAL HG23 H 1 0.84 . . . . . . . . . . . 4428 1 106 . 1 1 14 14 ASN H H 1 8.54 . . . . . . . . . . . 4428 1 107 . 1 1 14 14 ASN HA H 1 4.41 . . . . . . . . . . . 4428 1 108 . 1 1 14 14 ASN HB2 H 1 2.80 . . . . . . . . . . . 4428 1 109 . 1 1 14 14 ASN HB3 H 1 2.72 . . . . . . . . . . . 4428 1 110 . 1 1 14 14 ASN HD21 H 1 7.61 . . . . . . . . . . . 4428 1 111 . 1 1 14 14 ASN HD22 H 1 6.86 . . . . . . . . . . . 4428 1 112 . 1 1 14 14 ASN ND2 N 15 116.93 . . . . . . . . . . . 4428 1 113 . 1 1 15 15 THR N N 15 117.76 . . . . . . . . . . . 4428 1 114 . 1 1 15 15 THR H H 1 7.26 . . . . . . . . . . . 4428 1 115 . 1 1 15 15 THR HA H 1 4.07 . . . . . . . . . . . 4428 1 116 . 1 1 15 15 THR HB H 1 3.63 . . . . . . . . . . . 4428 1 117 . 1 1 15 15 THR HG21 H 1 1.05 . . . . . . . . . . . 4428 1 118 . 1 1 15 15 THR HG22 H 1 1.05 . . . . . . . . . . . 4428 1 119 . 1 1 15 15 THR HG23 H 1 1.05 . . . . . . . . . . . 4428 1 120 . 1 1 16 16 ALA N N 15 133.67 . . . . . . . . . . . 4428 1 121 . 1 1 16 16 ALA H H 1 8.94 . . . . . . . . . . . 4428 1 122 . 1 1 16 16 ALA HA H 1 4.07 . . . . . . . . . . . 4428 1 123 . 1 1 16 16 ALA HB1 H 1 1.32 . . . . . . . . . . . 4428 1 124 . 1 1 16 16 ALA HB2 H 1 1.32 . . . . . . . . . . . 4428 1 125 . 1 1 16 16 ALA HB3 H 1 1.32 . . . . . . . . . . . 4428 1 126 . 1 1 17 17 ALA N N 15 126.97 . . . . . . . . . . . 4428 1 127 . 1 1 17 17 ALA H H 1 8.56 . . . . . . . . . . . 4428 1 128 . 1 1 17 17 ALA HA H 1 3.73 . . . . . . . . . . . 4428 1 129 . 1 1 17 17 ALA HB1 H 1 1.25 . . . . . . . . . . . 4428 1 130 . 1 1 17 17 ALA HB2 H 1 1.25 . . . . . . . . . . . 4428 1 131 . 1 1 17 17 ALA HB3 H 1 1.25 . . . . . . . . . . . 4428 1 132 . 1 1 18 18 GLU N N 15 117.72 . . . . . . . . . . . 4428 1 133 . 1 1 18 18 GLU H H 1 9.09 . . . . . . . . . . . 4428 1 134 . 1 1 18 18 GLU HA H 1 3.93 . . . . . . . . . . . 4428 1 135 . 1 1 18 18 GLU HB2 H 1 1.83 . . . . . . . . . . . 4428 1 136 . 1 1 18 18 GLU HB3 H 1 1.79 . . . . . . . . . . . 4428 1 137 . 1 1 18 18 GLU HG2 H 1 2.11 . . . . . . . . . . . 4428 1 138 . 1 1 19 19 ASP N N 15 120.72 . . . . . . . . . . . 4428 1 139 . 1 1 19 19 ASP H H 1 7.62 . . . . . . . . . . . 4428 1 140 . 1 1 19 19 ASP HA H 1 4.63 . . . . . . . . . . . 4428 1 141 . 1 1 19 19 ASP HB2 H 1 2.69 . . . . . . . . . . . 4428 1 142 . 1 1 19 19 ASP HB3 H 1 2.36 . . . . . . . . . . . 4428 1 143 . 1 1 20 20 LEU N N 15 124.89 . . . . . . . . . . . 4428 1 144 . 1 1 20 20 LEU H H 1 6.99 . . . . . . . . . . . 4428 1 145 . 1 1 20 20 LEU HA H 1 3.99 . . . . . . . . . . . 4428 1 146 . 1 1 20 20 LEU HB2 H 1 0.94 . . . . . . . . . . . 4428 1 147 . 1 1 20 20 LEU HB3 H 1 1.53 . . . . . . . . . . . 4428 1 148 . 1 1 20 20 LEU HG H 1 1.62 . . . . . . . . . . . 4428 1 149 . 1 1 20 20 LEU HD11 H 1 0.69 . . . . . . . . . . . 4428 1 150 . 1 1 20 20 LEU HD12 H 1 0.69 . . . . . . . . . . . 4428 1 151 . 1 1 20 20 LEU HD13 H 1 0.69 . . . . . . . . . . . 4428 1 152 . 1 1 20 20 LEU HD21 H 1 0.58 . . . . . . . . . . . 4428 1 153 . 1 1 20 20 LEU HD22 H 1 0.58 . . . . . . . . . . . 4428 1 154 . 1 1 20 20 LEU HD23 H 1 0.58 . . . . . . . . . . . 4428 1 155 . 1 1 21 21 PRO HA H 1 4.08 . . . . . . . . . . . 4428 1 156 . 1 1 21 21 PRO HB2 H 1 1.95 . . . . . . . . . . . 4428 1 157 . 1 1 21 21 PRO HB3 H 1 0.99 . . . . . . . . . . . 4428 1 158 . 1 1 21 21 PRO HG2 H 1 1.42 . . . . . . . . . . . 4428 1 159 . 1 1 21 21 PRO HD2 H 1 3.45 . . . . . . . . . . . 4428 1 160 . 1 1 21 21 PRO HD3 H 1 2.50 . . . . . . . . . . . 4428 1 161 . 1 1 22 22 ARG N N 15 125.64 . . . . . . . . . . . 4428 1 162 . 1 1 22 22 ARG H H 1 8.36 . . . . . . . . . . . 4428 1 163 . 1 1 22 22 ARG HA H 1 3.84 . . . . . . . . . . . 4428 1 164 . 1 1 22 22 ARG HB2 H 1 1.65 . . . . . . . . . . . 4428 1 165 . 1 1 22 22 ARG HB3 H 1 1.65 . . . . . . . . . . . 4428 1 166 . 1 1 22 22 ARG HG2 H 1 1.60 . . . . . . . . . . . 4428 1 167 . 1 1 22 22 ARG HD2 H 1 1.51 . . . . . . . . . . . 4428 1 168 . 1 1 22 22 ARG HE H 1 3.08 . . . . . . . . . . . 4428 1 169 . 1 1 23 23 GLY N N 15 113.26 . . . . . . . . . . . 4428 1 170 . 1 1 23 23 GLY H H 1 8.60 . . . . . . . . . . . 4428 1 171 . 1 1 23 23 GLY HA2 H 1 4.03 . . . . . . . . . . . 4428 1 172 . 1 1 23 23 GLY HA3 H 1 3.56 . . . . . . . . . . . 4428 1 173 . 1 1 24 24 VAL N N 15 122.81 . . . . . . . . . . . 4428 1 174 . 1 1 24 24 VAL H H 1 6.97 . . . . . . . . . . . 4428 1 175 . 1 1 24 24 VAL HA H 1 2.94 . . . . . . . . . . . 4428 1 176 . 1 1 24 24 VAL HB H 1 1.48 . . . . . . . . . . . 4428 1 177 . 1 1 24 24 VAL HG11 H 1 0.22 . . . . . . . . . . . 4428 1 178 . 1 1 24 24 VAL HG12 H 1 0.22 . . . . . . . . . . . 4428 1 179 . 1 1 24 24 VAL HG13 H 1 0.22 . . . . . . . . . . . 4428 1 180 . 1 1 24 24 VAL HG21 H 1 -0.11 . . . . . . . . . . . 4428 1 181 . 1 1 24 24 VAL HG22 H 1 -0.11 . . . . . . . . . . . 4428 1 182 . 1 1 24 24 VAL HG23 H 1 -0.11 . . . . . . . . . . . 4428 1 183 . 1 1 25 25 ASP N N 15 133.21 . . . . . . . . . . . 4428 1 184 . 1 1 25 25 ASP H H 1 8.33 . . . . . . . . . . . 4428 1 185 . 1 1 25 25 ASP HA H 1 2.93 . . . . . . . . . . . 4428 1 186 . 1 1 25 25 ASP HB2 H 1 2.60 . . . . . . . . . . . 4428 1 187 . 1 1 25 25 ASP HB3 H 1 2.60 . . . . . . . . . . . 4428 1 188 . 1 1 26 26 PRO HA H 1 4.09 . . . . . . . . . . . 4428 1 189 . 1 1 26 26 PRO HB2 H 1 1.81 . . . . . . . . . . . 4428 1 190 . 1 1 26 26 PRO HB3 H 1 1.81 . . . . . . . . . . . 4428 1 191 . 1 1 26 26 PRO HG2 H 1 2.03 . . . . . . . . . . . 4428 1 192 . 1 1 26 26 PRO HG3 H 1 1.90 . . . . . . . . . . . 4428 1 193 . 1 1 26 26 PRO HD2 H 1 4.03 . . . . . . . . . . . 4428 1 194 . 1 1 26 26 PRO HD3 H 1 3.78 . . . . . . . . . . . 4428 1 195 . 1 1 27 27 SER N N 15 116.73 . . . . . . . . . . . 4428 1 196 . 1 1 27 27 SER H H 1 8.46 . . . . . . . . . . . 4428 1 197 . 1 1 27 27 SER HA H 1 4.41 . . . . . . . . . . . 4428 1 198 . 1 1 27 27 SER HB2 H 1 3.76 . . . . . . . . . . . 4428 1 199 . 1 1 27 27 SER HB3 H 1 3.86 . . . . . . . . . . . 4428 1 200 . 1 1 28 28 ARG N N 15 128.12 . . . . . . . . . . . 4428 1 201 . 1 1 28 28 ARG H H 1 7.79 . . . . . . . . . . . 4428 1 202 . 1 1 28 28 ARG HA H 1 4.78 . . . . . . . . . . . 4428 1 203 . 1 1 28 28 ARG HB2 H 1 1.84 . . . . . . . . . . . 4428 1 204 . 1 1 28 28 ARG HB3 H 1 1.39 . . . . . . . . . . . 4428 1 205 . 1 1 28 28 ARG HG2 H 1 1.44 . . . . . . . . . . . 4428 1 206 . 1 1 28 28 ARG HG3 H 1 1.37 . . . . . . . . . . . 4428 1 207 . 1 1 28 28 ARG HD2 H 1 3.09 . . . . . . . . . . . 4428 1 208 . 1 1 28 28 ARG HD3 H 1 3.00 . . . . . . . . . . . 4428 1 209 . 1 1 28 28 ARG HH11 H 1 7.10 . . . . . . . . . . . 4428 1 210 . 1 1 29 29 LYS N N 15 123.73 . . . . . . . . . . . 4428 1 211 . 1 1 29 29 LYS H H 1 8.86 . . . . . . . . . . . 4428 1 212 . 1 1 29 29 LYS HA H 1 3.74 . . . . . . . . . . . 4428 1 213 . 1 1 29 29 LYS HB2 H 1 1.85 . . . . . . . . . . . 4428 1 214 . 1 1 29 29 LYS HB3 H 1 1.85 . . . . . . . . . . . 4428 1 215 . 1 1 29 29 LYS HG3 H 1 0.95 . . . . . . . . . . . 4428 1 216 . 1 1 29 29 LYS HD2 H 1 1.75 . . . . . . . . . . . 4428 1 217 . 1 1 29 29 LYS HD3 H 1 1.64 . . . . . . . . . . . 4428 1 218 . 1 1 29 29 LYS HE2 H 1 2.89 . . . . . . . . . . . 4428 1 219 . 1 1 29 29 LYS HE3 H 1 2.75 . . . . . . . . . . . 4428 1 220 . 1 1 30 30 GLU N N 15 120.03 . . . . . . . . . . . 4428 1 221 . 1 1 30 30 GLU H H 1 10.64 . . . . . . . . . . . 4428 1 222 . 1 1 30 30 GLU HA H 1 4.05 . . . . . . . . . . . 4428 1 223 . 1 1 30 30 GLU HB2 H 1 1.72 . . . . . . . . . . . 4428 1 224 . 1 1 30 30 GLU HB3 H 1 1.99 . . . . . . . . . . . 4428 1 225 . 1 1 30 30 GLU HG2 H 1 2.28 . . . . . . . . . . . 4428 1 226 . 1 1 30 30 GLU HG3 H 1 2.05 . . . . . . . . . . . 4428 1 227 . 1 1 31 31 ASN N N 15 123.27 . . . . . . . . . . . 4428 1 228 . 1 1 31 31 ASN H H 1 7.78 . . . . . . . . . . . 4428 1 229 . 1 1 31 31 ASN HA H 1 4.33 . . . . . . . . . . . 4428 1 230 . 1 1 31 31 ASN HB2 H 1 2.55 . . . . . . . . . . . 4428 1 231 . 1 1 31 31 ASN HB3 H 1 2.74 . . . . . . . . . . . 4428 1 232 . 1 1 31 31 ASN HD21 H 1 7.58 . . . . . . . . . . . 4428 1 233 . 1 1 31 31 ASN HD22 H 1 6.78 . . . . . . . . . . . 4428 1 234 . 1 1 31 31 ASN ND2 N 15 113.54 . . . . . . . . . . . 4428 1 235 . 1 1 32 32 HIS N N 15 119.34 . . . . . . . . . . . 4428 1 236 . 1 1 32 32 HIS H H 1 7.90 . . . . . . . . . . . 4428 1 237 . 1 1 32 32 HIS HA H 1 4.43 . . . . . . . . . . . 4428 1 238 . 1 1 32 32 HIS HB2 H 1 3.74 . . . . . . . . . . . 4428 1 239 . 1 1 32 32 HIS HB3 H 1 3.10 . . . . . . . . . . . 4428 1 240 . 1 1 32 32 HIS HD2 H 1 6.98 . . . . . . . . . . . 4428 1 241 . 1 1 32 32 HIS HE1 H 1 7.88 . . . . . . . . . . . 4428 1 242 . 1 1 33 33 LEU N N 15 120.49 . . . . . . . . . . . 4428 1 243 . 1 1 33 33 LEU H H 1 6.74 . . . . . . . . . . . 4428 1 244 . 1 1 33 33 LEU HA H 1 4.93 . . . . . . . . . . . 4428 1 245 . 1 1 33 33 LEU HB2 H 1 1.60 . . . . . . . . . . . 4428 1 246 . 1 1 33 33 LEU HB3 H 1 1.90 . . . . . . . . . . . 4428 1 247 . 1 1 33 33 LEU HG H 1 1.76 . . . . . . . . . . . 4428 1 248 . 1 1 33 33 LEU HD11 H 1 0.74 . . . . . . . . . . . 4428 1 249 . 1 1 33 33 LEU HD12 H 1 0.74 . . . . . . . . . . . 4428 1 250 . 1 1 33 33 LEU HD13 H 1 0.74 . . . . . . . . . . . 4428 1 251 . 1 1 33 33 LEU HD21 H 1 0.86 . . . . . . . . . . . 4428 1 252 . 1 1 33 33 LEU HD22 H 1 0.86 . . . . . . . . . . . 4428 1 253 . 1 1 33 33 LEU HD23 H 1 0.86 . . . . . . . . . . . 4428 1 254 . 1 1 34 34 SER N N 15 122.81 . . . . . . . . . . . 4428 1 255 . 1 1 34 34 SER H H 1 9.90 . . . . . . . . . . . 4428 1 256 . 1 1 34 34 SER HA H 1 5.53 . . . . . . . . . . . 4428 1 257 . 1 1 34 34 SER HB2 H 1 4.24 . . . . . . . . . . . 4428 1 258 . 1 1 34 34 SER HB3 H 1 3.92 . . . . . . . . . . . 4428 1 259 . 1 1 35 35 ASP N N 15 125.35 . . . . . . . . . . . 4428 1 260 . 1 1 35 35 ASP H H 1 9.09 . . . . . . . . . . . 4428 1 261 . 1 1 35 35 ASP HA H 1 4.15 . . . . . . . . . . . 4428 1 262 . 1 1 35 35 ASP HB2 H 1 2.55 . . . . . . . . . . . 4428 1 263 . 1 1 35 35 ASP HB3 H 1 2.55 . . . . . . . . . . . 4428 1 264 . 1 1 36 36 GLU N N 15 122.11 . . . . . . . . . . . 4428 1 265 . 1 1 36 36 GLU H H 1 8.77 . . . . . . . . . . . 4428 1 266 . 1 1 36 36 GLU HA H 1 3.92 . . . . . . . . . . . 4428 1 267 . 1 1 36 36 GLU HB2 H 1 1.85 . . . . . . . . . . . 4428 1 268 . 1 1 36 36 GLU HB3 H 1 1.85 . . . . . . . . . . . 4428 1 269 . 1 1 36 36 GLU HG2 H 1 2.26 . . . . . . . . . . . 4428 1 270 . 1 1 36 36 GLU HG3 H 1 2.15 . . . . . . . . . . . 4428 1 271 . 1 1 37 37 ASP N N 15 125.15 . . . . . . . . . . . 4428 1 272 . 1 1 37 37 ASP H H 1 7.88 . . . . . . . . . . . 4428 1 273 . 1 1 37 37 ASP HA H 1 4.42 . . . . . . . . . . . 4428 1 274 . 1 1 37 37 ASP HB2 H 1 2.35 . . . . . . . . . . . 4428 1 275 . 1 1 37 37 ASP HB3 H 1 2.74 . . . . . . . . . . . 4428 1 276 . 1 1 38 38 PHE N N 15 124.31 . . . . . . . . . . . 4428 1 277 . 1 1 38 38 PHE H H 1 9.13 . . . . . . . . . . . 4428 1 278 . 1 1 38 38 PHE HA H 1 3.60 . . . . . . . . . . . 4428 1 279 . 1 1 38 38 PHE HB2 H 1 3.27 . . . . . . . . . . . 4428 1 280 . 1 1 38 38 PHE HB3 H 1 2.92 . . . . . . . . . . . 4428 1 281 . 1 1 38 38 PHE HD1 H 1 7.13 . . . . . . . . . . . 4428 1 282 . 1 1 38 38 PHE HE1 H 1 6.45 . . . . . . . . . . . 4428 1 283 . 1 1 38 38 PHE HZ H 1 5.88 . . . . . . . . . . . 4428 1 284 . 1 1 39 39 LYS N N 15 120.86 . . . . . . . . . . . 4428 1 285 . 1 1 39 39 LYS H H 1 7.79 . . . . . . . . . . . 4428 1 286 . 1 1 39 39 LYS HA H 1 4.16 . . . . . . . . . . . 4428 1 287 . 1 1 39 39 LYS HB2 H 1 1.79 . . . . . . . . . . . 4428 1 288 . 1 1 39 39 LYS HB3 H 1 1.79 . . . . . . . . . . . 4428 1 289 . 1 1 39 39 LYS HG2 H 1 1.29 . . . . . . . . . . . 4428 1 290 . 1 1 39 39 LYS HD2 H 1 1.50 . . . . . . . . . . . 4428 1 291 . 1 1 39 39 LYS HE2 H 1 2.77 . . . . . . . . . . . 4428 1 292 . 1 1 40 40 ALA N N 15 124.95 . . . . . . . . . . . 4428 1 293 . 1 1 40 40 ALA H H 1 7.67 . . . . . . . . . . . 4428 1 294 . 1 1 40 40 ALA HA H 1 3.93 . . . . . . . . . . . 4428 1 295 . 1 1 40 40 ALA HB1 H 1 1.40 . . . . . . . . . . . 4428 1 296 . 1 1 40 40 ALA HB2 H 1 1.40 . . . . . . . . . . . 4428 1 297 . 1 1 40 40 ALA HB3 H 1 1.40 . . . . . . . . . . . 4428 1 298 . 1 1 41 41 VAL N N 15 120.21 . . . . . . . . . . . 4428 1 299 . 1 1 41 41 VAL H H 1 8.06 . . . . . . . . . . . 4428 1 300 . 1 1 41 41 VAL HA H 1 3.46 . . . . . . . . . . . 4428 1 301 . 1 1 41 41 VAL HB H 1 1.32 . . . . . . . . . . . 4428 1 302 . 1 1 41 41 VAL HG11 H 1 -0.30 . . . . . . . . . . . 4428 1 303 . 1 1 41 41 VAL HG12 H 1 -0.30 . . . . . . . . . . . 4428 1 304 . 1 1 41 41 VAL HG13 H 1 -0.30 . . . . . . . . . . . 4428 1 305 . 1 1 41 41 VAL HG21 H 1 0.64 . . . . . . . . . . . 4428 1 306 . 1 1 41 41 VAL HG22 H 1 0.64 . . . . . . . . . . . 4428 1 307 . 1 1 41 41 VAL HG23 H 1 0.64 . . . . . . . . . . . 4428 1 308 . 1 1 42 42 PHE N N 15 116.10 . . . . . . . . . . . 4428 1 309 . 1 1 42 42 PHE H H 1 8.17 . . . . . . . . . . . 4428 1 310 . 1 1 42 42 PHE HA H 1 4.29 . . . . . . . . . . . 4428 1 311 . 1 1 42 42 PHE HB2 H 1 2.82 . . . . . . . . . . . 4428 1 312 . 1 1 42 42 PHE HB3 H 1 2.27 . . . . . . . . . . . 4428 1 313 . 1 1 42 42 PHE HD1 H 1 6.09 . . . . . . . . . . . 4428 1 314 . 1 1 42 42 PHE HE1 H 1 6.29 . . . . . . . . . . . 4428 1 315 . 1 1 42 42 PHE HZ H 1 6.40 . . . . . . . . . . . 4428 1 316 . 1 1 43 43 GLY N N 15 111.56 . . . . . . . . . . . 4428 1 317 . 1 1 43 43 GLY H H 1 8.11 . . . . . . . . . . . 4428 1 318 . 1 1 43 43 GLY HA2 H 1 3.84 . . . . . . . . . . . 4428 1 319 . 1 1 44 44 MET N N 15 115.43 . . . . . . . . . . . 4428 1 320 . 1 1 44 44 MET H H 1 7.39 . . . . . . . . . . . 4428 1 321 . 1 1 44 44 MET HA H 1 4.70 . . . . . . . . . . . 4428 1 322 . 1 1 44 44 MET HB2 H 1 2.23 . . . . . . . . . . . 4428 1 323 . 1 1 44 44 MET HB3 H 1 1.98 . . . . . . . . . . . 4428 1 324 . 1 1 44 44 MET HG2 H 1 2.72 . . . . . . . . . . . 4428 1 325 . 1 1 44 44 MET HG3 H 1 2.15 . . . . . . . . . . . 4428 1 326 . 1 1 44 44 MET HE1 H 1 1.32 . . . . . . . . . . . 4428 1 327 . 1 1 44 44 MET HE2 H 1 1.32 . . . . . . . . . . . 4428 1 328 . 1 1 44 44 MET HE3 H 1 1.32 . . . . . . . . . . . 4428 1 329 . 1 1 45 45 THR N N 15 110.22 . . . . . . . . . . . 4428 1 330 . 1 1 45 45 THR H H 1 8.08 . . . . . . . . . . . 4428 1 331 . 1 1 45 45 THR HA H 1 4.31 . . . . . . . . . . . 4428 1 332 . 1 1 45 45 THR HB H 1 4.54 . . . . . . . . . . . 4428 1 333 . 1 1 45 45 THR HG21 H 1 1.20 . . . . . . . . . . . 4428 1 334 . 1 1 45 45 THR HG22 H 1 1.20 . . . . . . . . . . . 4428 1 335 . 1 1 45 45 THR HG23 H 1 1.20 . . . . . . . . . . . 4428 1 336 . 1 1 46 46 ARG N N 15 123.61 . . . . . . . . . . . 4428 1 337 . 1 1 46 46 ARG H H 1 8.41 . . . . . . . . . . . 4428 1 338 . 1 1 46 46 ARG HA H 1 3.19 . . . . . . . . . . . 4428 1 339 . 1 1 46 46 ARG HB2 H 1 0.94 . . . . . . . . . . . 4428 1 340 . 1 1 46 46 ARG HB3 H 1 1.03 . . . . . . . . . . . 4428 1 341 . 1 1 46 46 ARG HG2 H 1 0.67 . . . . . . . . . . . 4428 1 342 . 1 1 46 46 ARG HG3 H 1 0.37 . . . . . . . . . . . 4428 1 343 . 1 1 46 46 ARG HD2 H 1 2.87 . . . . . . . . . . . 4428 1 344 . 1 1 46 46 ARG HD3 H 1 2.69 . . . . . . . . . . . 4428 1 345 . 1 1 46 46 ARG HH11 H 1 6.74 . . . . . . . . . . . 4428 1 346 . 1 1 46 46 ARG NE N 15 123.58 . . . . . . . . . . . 4428 1 347 . 1 1 47 47 SER N N 15 116.60 . . . . . . . . . . . 4428 1 348 . 1 1 47 47 SER H H 1 8.04 . . . . . . . . . . . 4428 1 349 . 1 1 47 47 SER HA H 1 3.93 . . . . . . . . . . . 4428 1 350 . 1 1 47 47 SER HB2 H 1 3.61 . . . . . . . . . . . 4428 1 351 . 1 1 47 47 SER HB3 H 1 3.61 . . . . . . . . . . . 4428 1 352 . 1 1 48 48 ALA N N 15 128.33 . . . . . . . . . . . 4428 1 353 . 1 1 48 48 ALA H H 1 7.45 . . . . . . . . . . . 4428 1 354 . 1 1 48 48 ALA HA H 1 3.93 . . . . . . . . . . . 4428 1 355 . 1 1 48 48 ALA HB1 H 1 1.33 . . . . . . . . . . . 4428 1 356 . 1 1 48 48 ALA HB2 H 1 1.33 . . . . . . . . . . . 4428 1 357 . 1 1 48 48 ALA HB3 H 1 1.33 . . . . . . . . . . . 4428 1 358 . 1 1 49 49 PHE N N 15 123.50 . . . . . . . . . . . 4428 1 359 . 1 1 49 49 PHE H H 1 8.09 . . . . . . . . . . . 4428 1 360 . 1 1 49 49 PHE HA H 1 3.94 . . . . . . . . . . . 4428 1 361 . 1 1 49 49 PHE HB2 H 1 3.05 . . . . . . . . . . . 4428 1 362 . 1 1 49 49 PHE HB3 H 1 2.86 . . . . . . . . . . . 4428 1 363 . 1 1 49 49 PHE HD1 H 1 6.86 . . . . . . . . . . . 4428 1 364 . 1 1 49 49 PHE HE1 H 1 6.76 . . . . . . . . . . . 4428 1 365 . 1 1 49 49 PHE HZ H 1 6.66 . . . . . . . . . . . 4428 1 366 . 1 1 50 50 ALA N N 15 120.93 . . . . . . . . . . . 4428 1 367 . 1 1 50 50 ALA H H 1 7.75 . . . . . . . . . . . 4428 1 368 . 1 1 50 50 ALA HA H 1 3.80 . . . . . . . . . . . 4428 1 369 . 1 1 50 50 ALA HB1 H 1 1.30 . . . . . . . . . . . 4428 1 370 . 1 1 50 50 ALA HB2 H 1 1.30 . . . . . . . . . . . 4428 1 371 . 1 1 50 50 ALA HB3 H 1 1.30 . . . . . . . . . . . 4428 1 372 . 1 1 51 51 ASN N N 15 116.28 . . . . . . . . . . . 4428 1 373 . 1 1 51 51 ASN H H 1 7.02 . . . . . . . . . . . 4428 1 374 . 1 1 51 51 ASN HA H 1 4.50 . . . . . . . . . . . 4428 1 375 . 1 1 51 51 ASN HB2 H 1 2.71 . . . . . . . . . . . 4428 1 376 . 1 1 51 51 ASN HB3 H 1 2.50 . . . . . . . . . . . 4428 1 377 . 1 1 51 51 ASN HD21 H 1 7.36 . . . . . . . . . . . 4428 1 378 . 1 1 51 51 ASN HD22 H 1 6.67 . . . . . . . . . . . 4428 1 379 . 1 1 51 51 ASN ND2 N 15 115.52 . . . . . . . . . . . 4428 1 380 . 1 1 52 52 LEU N N 15 125.07 . . . . . . . . . . . 4428 1 381 . 1 1 52 52 LEU H H 1 7.27 . . . . . . . . . . . 4428 1 382 . 1 1 52 52 LEU HA H 1 4.17 . . . . . . . . . . . 4428 1 383 . 1 1 52 52 LEU HB2 H 1 0.69 . . . . . . . . . . . 4428 1 384 . 1 1 52 52 LEU HB3 H 1 1.44 . . . . . . . . . . . 4428 1 385 . 1 1 52 52 LEU HG H 1 1.77 . . . . . . . . . . . 4428 1 386 . 1 1 52 52 LEU HD11 H 1 0.37 . . . . . . . . . . . 4428 1 387 . 1 1 52 52 LEU HD12 H 1 0.37 . . . . . . . . . . . 4428 1 388 . 1 1 52 52 LEU HD13 H 1 0.37 . . . . . . . . . . . 4428 1 389 . 1 1 52 52 LEU HD21 H 1 0.57 . . . . . . . . . . . 4428 1 390 . 1 1 52 52 LEU HD22 H 1 0.57 . . . . . . . . . . . 4428 1 391 . 1 1 52 52 LEU HD23 H 1 0.57 . . . . . . . . . . . 4428 1 392 . 1 1 53 53 PRO HA H 1 4.18 . . . . . . . . . . . 4428 1 393 . 1 1 53 53 PRO HB2 H 1 2.19 . . . . . . . . . . . 4428 1 394 . 1 1 53 53 PRO HB3 H 1 0.89 . . . . . . . . . . . 4428 1 395 . 1 1 53 53 PRO HG2 H 1 1.90 . . . . . . . . . . . 4428 1 396 . 1 1 53 53 PRO HG3 H 1 1.42 . . . . . . . . . . . 4428 1 397 . 1 1 53 53 PRO HD2 H 1 3.63 . . . . . . . . . . . 4428 1 398 . 1 1 53 53 PRO HD3 H 1 2.91 . . . . . . . . . . . 4428 1 399 . 1 1 54 54 LEU N N 15 128.82 . . . . . . . . . . . 4428 1 400 . 1 1 54 54 LEU H H 1 8.73 . . . . . . . . . . . 4428 1 401 . 1 1 54 54 LEU HA H 1 3.62 . . . . . . . . . . . 4428 1 402 . 1 1 54 54 LEU HB2 H 1 1.63 . . . . . . . . . . . 4428 1 403 . 1 1 54 54 LEU HB3 H 1 1.52 . . . . . . . . . . . 4428 1 404 . 1 1 54 54 LEU HG H 1 1.40 . . . . . . . . . . . 4428 1 405 . 1 1 54 54 LEU HD11 H 1 0.79 . . . . . . . . . . . 4428 1 406 . 1 1 54 54 LEU HD12 H 1 0.79 . . . . . . . . . . . 4428 1 407 . 1 1 54 54 LEU HD13 H 1 0.79 . . . . . . . . . . . 4428 1 408 . 1 1 55 55 TRP N N 15 117.56 . . . . . . . . . . . 4428 1 409 . 1 1 55 55 TRP H H 1 7.84 . . . . . . . . . . . 4428 1 410 . 1 1 55 55 TRP HA H 1 4.25 . . . . . . . . . . . 4428 1 411 . 1 1 55 55 TRP HB2 H 1 3.07 . . . . . . . . . . . 4428 1 412 . 1 1 55 55 TRP HB3 H 1 3.35 . . . . . . . . . . . 4428 1 413 . 1 1 55 55 TRP HD1 H 1 7.23 . . . . . . . . . . . 4428 1 414 . 1 1 55 55 TRP HE1 H 1 10.36 . . . . . . . . . . . 4428 1 415 . 1 1 55 55 TRP HE3 H 1 7.38 . . . . . . . . . . . 4428 1 416 . 1 1 55 55 TRP HZ2 H 1 7.40 . . . . . . . . . . . 4428 1 417 . 1 1 55 55 TRP HZ3 H 1 6.95 . . . . . . . . . . . 4428 1 418 . 1 1 55 55 TRP HH2 H 1 7.10 . . . . . . . . . . . 4428 1 419 . 1 1 55 55 TRP NE1 N 15 133.44 . . . . . . . . . . . 4428 1 420 . 1 1 56 56 LYS N N 15 126.63 . . . . . . . . . . . 4428 1 421 . 1 1 56 56 LYS H H 1 5.93 . . . . . . . . . . . 4428 1 422 . 1 1 56 56 LYS HA H 1 3.51 . . . . . . . . . . . 4428 1 423 . 1 1 56 56 LYS HB2 H 1 1.13 . . . . . . . . . . . 4428 1 424 . 1 1 56 56 LYS HB3 H 1 0.13 . . . . . . . . . . . 4428 1 425 . 1 1 56 56 LYS HG2 H 1 0.74 . . . . . . . . . . . 4428 1 426 . 1 1 56 56 LYS HG3 H 1 0.53 . . . . . . . . . . . 4428 1 427 . 1 1 56 56 LYS HD2 H 1 1.26 . . . . . . . . . . . 4428 1 428 . 1 1 56 56 LYS HE2 H 1 2.69 . . . . . . . . . . . 4428 1 429 . 1 1 56 56 LYS HE3 H 1 2.60 . . . . . . . . . . . 4428 1 430 . 1 1 57 57 GLN N N 15 121.65 . . . . . . . . . . . 4428 1 431 . 1 1 57 57 GLN H H 1 7.40 . . . . . . . . . . . 4428 1 432 . 1 1 57 57 GLN HA H 1 3.22 . . . . . . . . . . . 4428 1 433 . 1 1 57 57 GLN HB2 H 1 1.70 . . . . . . . . . . . 4428 1 434 . 1 1 57 57 GLN HB3 H 1 1.88 . . . . . . . . . . . 4428 1 435 . 1 1 57 57 GLN HG2 H 1 1.57 . . . . . . . . . . . 4428 1 436 . 1 1 57 57 GLN HE21 H 1 7.10 . . . . . . . . . . . 4428 1 437 . 1 1 57 57 GLN HE22 H 1 6.27 . . . . . . . . . . . 4428 1 438 . 1 1 57 57 GLN NE2 N 15 116.17 . . . . . . . . . . . 4428 1 439 . 1 1 58 58 GLN N N 15 118.20 . . . . . . . . . . . 4428 1 440 . 1 1 58 58 GLN H H 1 8.21 . . . . . . . . . . . 4428 1 441 . 1 1 58 58 GLN HA H 1 3.85 . . . . . . . . . . . 4428 1 442 . 1 1 58 58 GLN HB2 H 1 2.18 . . . . . . . . . . . 4428 1 443 . 1 1 58 58 GLN HB3 H 1 1.81 . . . . . . . . . . . 4428 1 444 . 1 1 58 58 GLN HG2 H 1 2.53 . . . . . . . . . . . 4428 1 445 . 1 1 58 58 GLN HG3 H 1 2.26 . . . . . . . . . . . 4428 1 446 . 1 1 58 58 GLN HE21 H 1 7.42 . . . . . . . . . . . 4428 1 447 . 1 1 58 58 GLN HE22 H 1 6.92 . . . . . . . . . . . 4428 1 448 . 1 1 58 58 GLN NE2 N 15 114.27 . . . . . . . . . . . 4428 1 449 . 1 1 59 59 ASN N N 15 122.06 . . . . . . . . . . . 4428 1 450 . 1 1 59 59 ASN H H 1 7.88 . . . . . . . . . . . 4428 1 451 . 1 1 59 59 ASN HA H 1 4.29 . . . . . . . . . . . 4428 1 452 . 1 1 59 59 ASN HB2 H 1 2.90 . . . . . . . . . . . 4428 1 453 . 1 1 59 59 ASN HB3 H 1 2.85 . . . . . . . . . . . 4428 1 454 . 1 1 59 59 ASN HD21 H 1 7.70 . . . . . . . . . . . 4428 1 455 . 1 1 59 59 ASN HD22 H 1 7.11 . . . . . . . . . . . 4428 1 456 . 1 1 59 59 ASN ND2 N 15 113.50 . . . . . . . . . . . 4428 1 457 . 1 1 60 60 LEU N N 15 124.19 . . . . . . . . . . . 4428 1 458 . 1 1 60 60 LEU H H 1 8.34 . . . . . . . . . . . 4428 1 459 . 1 1 60 60 LEU HA H 1 4.13 . . . . . . . . . . . 4428 1 460 . 1 1 60 60 LEU HB2 H 1 1.54 . . . . . . . . . . . 4428 1 461 . 1 1 60 60 LEU HB3 H 1 2.03 . . . . . . . . . . . 4428 1 462 . 1 1 60 60 LEU HG H 1 1.75 . . . . . . . . . . . 4428 1 463 . 1 1 60 60 LEU HD11 H 1 0.82 . . . . . . . . . . . 4428 1 464 . 1 1 60 60 LEU HD12 H 1 0.82 . . . . . . . . . . . 4428 1 465 . 1 1 60 60 LEU HD13 H 1 0.82 . . . . . . . . . . . 4428 1 466 . 1 1 60 60 LEU HD21 H 1 0.92 . . . . . . . . . . . 4428 1 467 . 1 1 60 60 LEU HD22 H 1 0.92 . . . . . . . . . . . 4428 1 468 . 1 1 60 60 LEU HD23 H 1 0.92 . . . . . . . . . . . 4428 1 469 . 1 1 61 61 LYS N N 15 119.80 . . . . . . . . . . . 4428 1 470 . 1 1 61 61 LYS H H 1 8.27 . . . . . . . . . . . 4428 1 471 . 1 1 61 61 LYS HA H 1 3.74 . . . . . . . . . . . 4428 1 472 . 1 1 61 61 LYS HB2 H 1 1.55 . . . . . . . . . . . 4428 1 473 . 1 1 61 61 LYS HB3 H 1 1.99 . . . . . . . . . . . 4428 1 474 . 1 1 61 61 LYS HG2 H 1 2.11 . . . . . . . . . . . 4428 1 475 . 1 1 61 61 LYS HG3 H 1 1.22 . . . . . . . . . . . 4428 1 476 . 1 1 61 61 LYS HD2 H 1 1.57 . . . . . . . . . . . 4428 1 477 . 1 1 61 61 LYS HE2 H 1 2.93 . . . . . . . . . . . 4428 1 478 . 1 1 61 61 LYS HE3 H 1 2.69 . . . . . . . . . . . 4428 1 479 . 1 1 62 62 LYS N N 15 123.38 . . . . . . . . . . . 4428 1 480 . 1 1 62 62 LYS H H 1 8.56 . . . . . . . . . . . 4428 1 481 . 1 1 62 62 LYS HA H 1 4.08 . . . . . . . . . . . 4428 1 482 . 1 1 62 62 LYS HB2 H 1 1.83 . . . . . . . . . . . 4428 1 483 . 1 1 62 62 LYS HB3 H 1 1.83 . . . . . . . . . . . 4428 1 484 . 1 1 62 62 LYS HG2 H 1 1.29 . . . . . . . . . . . 4428 1 485 . 1 1 62 62 LYS HG3 H 1 1.06 . . . . . . . . . . . 4428 1 486 . 1 1 62 62 LYS HD2 H 1 1.36 . . . . . . . . . . . 4428 1 487 . 1 1 62 62 LYS HE2 H 1 2.19 . . . . . . . . . . . 4428 1 488 . 1 1 63 63 GLU N N 15 122.68 . . . . . . . . . . . 4428 1 489 . 1 1 63 63 GLU H H 1 7.97 . . . . . . . . . . . 4428 1 490 . 1 1 63 63 GLU HA H 1 3.94 . . . . . . . . . . . 4428 1 491 . 1 1 63 63 GLU HB2 H 1 2.07 . . . . . . . . . . . 4428 1 492 . 1 1 63 63 GLU HB3 H 1 2.16 . . . . . . . . . . . 4428 1 493 . 1 1 63 63 GLU HG2 H 1 2.35 . . . . . . . . . . . 4428 1 494 . 1 1 64 64 LYS N N 15 116.73 . . . . . . . . . . . 4428 1 495 . 1 1 64 64 LYS H H 1 7.34 . . . . . . . . . . . 4428 1 496 . 1 1 64 64 LYS HA H 1 4.25 . . . . . . . . . . . 4428 1 497 . 1 1 64 64 LYS HB2 H 1 1.62 . . . . . . . . . . . 4428 1 498 . 1 1 64 64 LYS HB3 H 1 1.62 . . . . . . . . . . . 4428 1 499 . 1 1 64 64 LYS HG2 H 1 1.48 . . . . . . . . . . . 4428 1 500 . 1 1 64 64 LYS HG3 H 1 0.76 . . . . . . . . . . . 4428 1 501 . 1 1 64 64 LYS HD2 H 1 1.33 . . . . . . . . . . . 4428 1 502 . 1 1 64 64 LYS HD3 H 1 1.17 . . . . . . . . . . . 4428 1 503 . 1 1 64 64 LYS HE2 H 1 2.80 . . . . . . . . . . . 4428 1 504 . 1 1 64 64 LYS HE3 H 1 2.70 . . . . . . . . . . . 4428 1 505 . 1 1 65 65 GLY N N 15 109.06 . . . . . . . . . . . 4428 1 506 . 1 1 65 65 GLY H H 1 7.50 . . . . . . . . . . . 4428 1 507 . 1 1 65 65 GLY HA2 H 1 4.02 . . . . . . . . . . . 4428 1 508 . 1 1 65 65 GLY HA3 H 1 3.92 . . . . . . . . . . . 4428 1 509 . 1 1 66 66 LEU N N 15 121.90 . . . . . . . . . . . 4428 1 510 . 1 1 66 66 LEU H H 1 8.28 . . . . . . . . . . . 4428 1 511 . 1 1 66 66 LEU HA H 1 4.36 . . . . . . . . . . . 4428 1 512 . 1 1 66 66 LEU HB2 H 1 1.81 . . . . . . . . . . . 4428 1 513 . 1 1 66 66 LEU HB3 H 1 1.18 . . . . . . . . . . . 4428 1 514 . 1 1 66 66 LEU HG H 1 1.37 . . . . . . . . . . . 4428 1 515 . 1 1 66 66 LEU HD11 H 1 0.54 . . . . . . . . . . . 4428 1 516 . 1 1 66 66 LEU HD12 H 1 0.54 . . . . . . . . . . . 4428 1 517 . 1 1 66 66 LEU HD13 H 1 0.54 . . . . . . . . . . . 4428 1 518 . 1 1 67 67 PHE N N 15 130.20 . . . . . . . . . . . 4428 1 519 . 1 1 67 67 PHE H H 1 7.76 . . . . . . . . . . . 4428 1 520 . 1 1 67 67 PHE HA H 1 4.06 . . . . . . . . . . . 4428 1 521 . 1 1 67 67 PHE HB2 H 1 2.62 . . . . . . . . . . . 4428 1 522 . 1 1 67 67 PHE HB3 H 1 2.89 . . . . . . . . . . . 4428 1 523 . 1 1 67 67 PHE HD1 H 1 7.13 . . . . . . . . . . . 4428 1 524 . 1 1 67 67 PHE HE1 H 1 7.27 . . . . . . . . . . . 4428 1 525 . 1 1 67 67 PHE HZ H 1 7.22 . . . . . . . . . . . 4428 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 4428 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4428 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 8.4 . . . . . . . . . . . . . . 4428 1 2 3JHNHA . 1 1 6 6 THR H H 1 . . 1 1 6 6 THR HA H 1 . 10.1 . . . . . . . . . . . . . . 4428 1 3 3JHNHA . 1 1 7 7 PHE H H 1 . . 1 1 7 7 PHE HA H 1 . 10.0 . . . . . . . . . . . . . . 4428 1 4 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 2.4 . . . . . . . . . . . . . . 4428 1 5 3JHNHA . 1 1 10 10 ASP H H 1 . . 1 1 10 10 ASP HA H 1 . 3.6 . . . . . . . . . . . . . . 4428 1 6 3JHNHA . 1 1 12 12 LEU H H 1 . . 1 1 12 12 LEU HA H 1 . 9.0 . . . . . . . . . . . . . . 4428 1 7 3JHNHA . 1 1 15 15 THR H H 1 . . 1 1 15 15 THR HA H 1 . 8.1 . . . . . . . . . . . . . . 4428 1 8 3JHNHA . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA HA H 1 . 5.88 . . . . . . . . . . . . . . 4428 1 9 3JHNHA . 1 1 17 17 ALA H H 1 . . 1 1 17 17 ALA HA H 1 . 2.2 . . . . . . . . . . . . . . 4428 1 10 3JHNHA . 1 1 18 18 GLU H H 1 . . 1 1 18 18 GLU HA H 1 . 4.3 . . . . . . . . . . . . . . 4428 1 11 3JHNHA . 1 1 19 19 ASP H H 1 . . 1 1 19 19 ASP HA H 1 . 9.9 . . . . . . . . . . . . . . 4428 1 12 3JHNHA . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU HA H 1 . 5.0 . . . . . . . . . . . . . . 4428 1 13 3JHNHA . 1 1 22 22 ARG H H 1 . . 1 1 22 22 ARG HA H 1 . 3.4 . . . . . . . . . . . . . . 4428 1 14 3JHNHA . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL HA H 1 . 8.3 . . . . . . . . . . . . . . 4428 1 15 3JHNHA . 1 1 25 25 ASP H H 1 . . 1 1 25 25 ASP HA H 1 . 8.6 . . . . . . . . . . . . . . 4428 1 16 3JHNHA . 1 1 27 27 SER H H 1 . . 1 1 27 27 SER HA H 1 . 8.9 . . . . . . . . . . . . . . 4428 1 17 3JHNHA . 1 1 28 28 ARG H H 1 . . 1 1 28 28 ARG HA H 1 . 9.7 . . . . . . . . . . . . . . 4428 1 18 3JHNHA . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU HA H 1 . 4.4 . . . . . . . . . . . . . . 4428 1 19 3JHNHA . 1 1 32 32 HIS H H 1 . . 1 1 32 32 HIS HA H 1 . 10.6 . . . . . . . . . . . . . . 4428 1 20 3JHNHA . 1 1 33 33 LEU H H 1 . . 1 1 33 33 LEU HA H 1 . 9.6 . . . . . . . . . . . . . . 4428 1 21 3JHNHA . 1 1 34 34 SER H H 1 . . 1 1 34 34 SER HA H 1 . 4.3 . . . . . . . . . . . . . . 4428 1 22 3JHNHA . 1 1 36 36 GLU H H 1 . . 1 1 36 36 GLU HA H 1 . 4.6 . . . . . . . . . . . . . . 4428 1 23 3JHNHA . 1 1 38 38 PHE H H 1 . . 1 1 38 38 PHE HA H 1 . 3.3 . . . . . . . . . . . . . . 4428 1 24 3JHNHA . 1 1 39 39 LYS H H 1 . . 1 1 39 39 LYS HA H 1 . 4.8 . . . . . . . . . . . . . . 4428 1 25 3JHNHA . 1 1 40 40 ALA H H 1 . . 1 1 40 40 ALA HA H 1 . 4.6 . . . . . . . . . . . . . . 4428 1 26 3JHNHA . 1 1 42 42 PHE H H 1 . . 1 1 42 42 PHE HA H 1 . 8.4 . . . . . . . . . . . . . . 4428 1 27 3JHNHA . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG HA H 1 . 3.4 . . . . . . . . . . . . . . 4428 1 28 3JHNHA . 1 1 48 48 ALA H H 1 . . 1 1 48 48 ALA HA H 1 . 5.4 . . . . . . . . . . . . . . 4428 1 29 3JHNHA . 1 1 49 49 PHE H H 1 . . 1 1 49 49 PHE HA H 1 . 4.0 . . . . . . . . . . . . . . 4428 1 30 3JHNHA . 1 1 50 50 ALA H H 1 . . 1 1 50 50 ALA HA H 1 . 5.5 . . . . . . . . . . . . . . 4428 1 31 3JHNHA . 1 1 51 51 ASN H H 1 . . 1 1 51 51 ASN HA H 1 . 9.0 . . . . . . . . . . . . . . 4428 1 32 3JHNHA . 1 1 55 55 TRP H H 1 . . 1 1 55 55 TRP HA H 1 . 2.8 . . . . . . . . . . . . . . 4428 1 33 3JHNHA . 1 1 57 57 GLN H H 1 . . 1 1 57 57 GLN HA H 1 . 5.0 . . . . . . . . . . . . . . 4428 1 34 3JHNHA . 1 1 58 58 GLN H H 1 . . 1 1 58 58 GLN HA H 1 . 4.3 . . . . . . . . . . . . . . 4428 1 35 3JHNHA . 1 1 59 59 ASN H H 1 . . 1 1 59 59 ASN HA H 1 . 4.0 . . . . . . . . . . . . . . 4428 1 36 3JHNHA . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU HA H 1 . 4.9 . . . . . . . . . . . . . . 4428 1 37 3JHNHA . 1 1 61 61 LYS H H 1 . . 1 1 61 61 LYS HA H 1 . 4.3 . . . . . . . . . . . . . . 4428 1 38 3JHNHA . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS HA H 1 . 4.4 . . . . . . . . . . . . . . 4428 1 39 3JHNHA . 1 1 63 63 GLU H H 1 . . 1 1 63 63 GLU HA H 1 . 4.3 . . . . . . . . . . . . . . 4428 1 40 3JHNHA . 1 1 64 64 LYS H H 1 . . 1 1 64 64 LYS HA H 1 . 8.8 . . . . . . . . . . . . . . 4428 1 41 3JHNHA . 1 1 66 66 LEU H H 1 . . 1 1 66 66 LEU HA H 1 . 9.2 . . . . . . . . . . . . . . 4428 1 42 3JHNHA . 1 1 67 67 PHE H H 1 . . 1 1 67 67 PHE HA H 1 . 7.9 . . . . . . . . . . . . . . 4428 1 stop_ save_