data_18288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18288 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of Ninjurin1 ENT domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-21 _Entry.Accession_date 2012-02-21 _Entry.Last_release_date . _Entry.Original_release_date . _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 Sunbok Jang . . . 18288 2 Jihun Kim . . . 18288 3 Kiyoung Lee . . . 18288 4 Kyuyeun Lee . . . 18288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 18288 '15N chemical shifts' 73 18288 '1H chemical shifts' 248 18288 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 2 . . 2014-02-24 2012-02-21 update BMRB 'update entry citation' 18288 1 . . 2012-03-22 2012-02-21 original author 'original release' 18288 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18288 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22696136 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N chemical shift assignments of Ninjurin1 Extracellular N-terminal Domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 159 _Citation.Page_last 162 _Citation.Year 2013 _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 In-Gyun Lee . . . 18288 1 2 Sun-Bok Jang . . . 18288 1 3 Ji-Hun Kim . . . 18288 1 4 Ki-Young Lee . . . 18288 1 5 Kyu-Yeon Lee . . . 18288 1 6 Hae-Kap Cheong . . . 18288 1 7 Bong-Jin Lee . . . 18288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18288 _Assembly.ID 1 _Assembly.Name 'Ninjurin1 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ninjurin1 1 $Ninjurin1 A . yes native no no . . . 18288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ninjurin1 _Entity.Sf_category entity _Entity.Sf_framecode Ninjurin1 _Entity.Entry_ID 18288 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ninjurin1 _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 ; MDSGTEEYELNGGLPPGTPG SPDASPARWGWRHGPINVNH YASKKSAAESMLDIALLMAN ASQLKAVVEQGPSFAFYVPL VLEHHHHHH ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no GB AAB17560 . "ninjurin1 [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.61e-51 . . . . 18288 1 2 no GB AAC14593 . "ninjurin [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.61e-51 . . . . 18288 1 3 no GB AAH00298 . "Ninjurin 1 [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.44e-51 . . . . 18288 1 4 no GB AAH04440 . "Ninjurin 1 [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.44e-51 . . . . 18288 1 5 no GB AAH19336 . "Ninjurin 1 [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.44e-51 . . . . 18288 1 6 no REF NP_004139 . "ninjurin-1 [Homo sapiens]" . . . . . 92.13 152 98.78 100.00 1.44e-51 . . . . 18288 1 7 no REF XP_002820014 . "PREDICTED: ninjurin-1 isoform X2 [Pongo abelii]" . . . . . 92.13 152 97.56 100.00 5.49e-51 . . . . 18288 1 8 no REF XP_004048327 . "PREDICTED: ninjurin-1 isoform 1 [Gorilla gorilla gorilla]" . . . . . 92.13 152 97.56 100.00 4.37e-51 . . . . 18288 1 9 no REF XP_004048328 . "PREDICTED: ninjurin-1 isoform 2 [Gorilla gorilla gorilla]" . . . . . 92.13 152 97.56 100.00 4.37e-51 . . . . 18288 1 10 no REF XP_004048329 . "PREDICTED: ninjurin-1 isoform 3 [Gorilla gorilla gorilla]" . . . . . 92.13 152 97.56 100.00 4.37e-51 . . . . 18288 1 11 no SP Q92982 . "RecName: Full=Ninjurin-1; AltName: Full=Nerve injury-induced protein 1" . . . . . 92.13 152 98.78 100.00 1.44e-51 . . . . 18288 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 . MET . 18288 1 2 . ASP . 18288 1 3 . SER . 18288 1 4 . GLY . 18288 1 5 . THR . 18288 1 6 . GLU . 18288 1 7 . GLU . 18288 1 8 . TYR . 18288 1 9 . GLU . 18288 1 10 . LEU . 18288 1 11 . ASN . 18288 1 12 . GLY . 18288 1 13 . GLY . 18288 1 14 . LEU . 18288 1 15 . PRO . 18288 1 16 . PRO . 18288 1 17 . GLY . 18288 1 18 . THR . 18288 1 19 . PRO . 18288 1 20 . GLY . 18288 1 21 . SER . 18288 1 22 . PRO . 18288 1 23 . ASP . 18288 1 24 . ALA . 18288 1 25 . SER . 18288 1 26 . PRO . 18288 1 27 . ALA . 18288 1 28 . ARG . 18288 1 29 . TRP . 18288 1 30 . GLY . 18288 1 31 . TRP . 18288 1 32 . ARG . 18288 1 33 . HIS . 18288 1 34 . GLY . 18288 1 35 . PRO . 18288 1 36 . ILE . 18288 1 37 . ASN . 18288 1 38 . VAL . 18288 1 39 . ASN . 18288 1 40 . HIS . 18288 1 41 . TYR . 18288 1 42 . ALA . 18288 1 43 . SER . 18288 1 44 . LYS . 18288 1 45 . LYS . 18288 1 46 . SER . 18288 1 47 . ALA . 18288 1 48 . ALA . 18288 1 49 . GLU . 18288 1 50 . SER . 18288 1 51 . MET . 18288 1 52 . LEU . 18288 1 53 . ASP . 18288 1 54 . ILE . 18288 1 55 . ALA . 18288 1 56 . LEU . 18288 1 57 . LEU . 18288 1 58 . MET . 18288 1 59 . ALA . 18288 1 60 . ASN . 18288 1 61 . ALA . 18288 1 62 . SER . 18288 1 63 . GLN . 18288 1 64 . LEU . 18288 1 65 . LYS . 18288 1 66 . ALA . 18288 1 67 . VAL . 18288 1 68 . VAL . 18288 1 69 . GLU . 18288 1 70 . GLN . 18288 1 71 . GLY . 18288 1 72 . PRO . 18288 1 73 . SER . 18288 1 74 . PHE . 18288 1 75 . ALA . 18288 1 76 . PHE . 18288 1 77 . TYR . 18288 1 78 . VAL . 18288 1 79 . PRO . 18288 1 80 . LEU . 18288 1 81 . VAL . 18288 1 82 . LEU . 18288 1 83 . GLU . 18288 1 84 . HIS . 18288 1 85 . HIS . 18288 1 86 . HIS . 18288 1 87 . HIS . 18288 1 88 . HIS . 18288 1 89 . HIS . 18288 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 . MET 1 1 18288 1 . ASP 2 2 18288 1 . SER 3 3 18288 1 . GLY 4 4 18288 1 . THR 5 5 18288 1 . GLU 6 6 18288 1 . GLU 7 7 18288 1 . TYR 8 8 18288 1 . GLU 9 9 18288 1 . LEU 10 10 18288 1 . ASN 11 11 18288 1 . GLY 12 12 18288 1 . GLY 13 13 18288 1 . LEU 14 14 18288 1 . PRO 15 15 18288 1 . PRO 16 16 18288 1 . GLY 17 17 18288 1 . THR 18 18 18288 1 . PRO 19 19 18288 1 . GLY 20 20 18288 1 . SER 21 21 18288 1 . PRO 22 22 18288 1 . ASP 23 23 18288 1 . ALA 24 24 18288 1 . SER 25 25 18288 1 . PRO 26 26 18288 1 . ALA 27 27 18288 1 . ARG 28 28 18288 1 . TRP 29 29 18288 1 . GLY 30 30 18288 1 . TRP 31 31 18288 1 . ARG 32 32 18288 1 . HIS 33 33 18288 1 . GLY 34 34 18288 1 . PRO 35 35 18288 1 . ILE 36 36 18288 1 . ASN 37 37 18288 1 . VAL 38 38 18288 1 . ASN 39 39 18288 1 . HIS 40 40 18288 1 . TYR 41 41 18288 1 . ALA 42 42 18288 1 . SER 43 43 18288 1 . LYS 44 44 18288 1 . LYS 45 45 18288 1 . SER 46 46 18288 1 . ALA 47 47 18288 1 . ALA 48 48 18288 1 . GLU 49 49 18288 1 . SER 50 50 18288 1 . MET 51 51 18288 1 . LEU 52 52 18288 1 . ASP 53 53 18288 1 . ILE 54 54 18288 1 . ALA 55 55 18288 1 . LEU 56 56 18288 1 . LEU 57 57 18288 1 . MET 58 58 18288 1 . ALA 59 59 18288 1 . ASN 60 60 18288 1 . ALA 61 61 18288 1 . SER 62 62 18288 1 . GLN 63 63 18288 1 . LEU 64 64 18288 1 . LYS 65 65 18288 1 . ALA 66 66 18288 1 . VAL 67 67 18288 1 . VAL 68 68 18288 1 . GLU 69 69 18288 1 . GLN 70 70 18288 1 . GLY 71 71 18288 1 . PRO 72 72 18288 1 . SER 73 73 18288 1 . PHE 74 74 18288 1 . ALA 75 75 18288 1 . PHE 76 76 18288 1 . TYR 77 77 18288 1 . VAL 78 78 18288 1 . PRO 79 79 18288 1 . LEU 80 80 18288 1 . VAL 81 81 18288 1 . LEU 82 82 18288 1 . GLU 83 83 18288 1 . HIS 84 84 18288 1 . HIS 85 85 18288 1 . HIS 86 86 18288 1 . HIS 87 87 18288 1 . HIS 88 88 18288 1 . HIS 89 89 18288 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 18288 _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 $Ninjurin1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18288 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 18288 _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 $Ninjurin1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 18288 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18288 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Ninjurin1 '[U-100% 13C; U-100% 15N]' . . 1 $Ninjurin1 . . 1 . . mM . . . . 18288 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18288 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18288 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18288 1 5 PMSF 'natural abundance' . . . . . . 0.1 . . mM . . . . 18288 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18288 1 7 SDS '[U-100% 13C]' . . . . . . 200 . . mM . . . . 18288 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 18288 _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 'ionic strength' 50 . mM 18288 1 pH 7 . pH 18288 1 pressure 1 . atm 18288 1 temperature 303 . K 18288 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18288 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18288 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18288 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18288 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18288 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18288 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18288 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18288 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18288 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18288 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18288 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18288 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18288 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18288 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18288 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 18288 1 2 spectrometer_2 Bruker Avance . 600 . . . 18288 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 18288 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18288 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18288 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 18288 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18288 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18288 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18288 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18288 _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 . _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 '2D 1H-15N HSQC' . . . 18288 1 2 '3D HNCA' . . . 18288 1 3 '3D HN(CO)CA' . . . 18288 1 4 '3D HNCO' . . . 18288 1 5 '3D HCACO' . . . 18288 1 6 '3D CBCA(CO)NH' . . . 18288 1 7 '3D HNCACB' . . . 18288 1 8 '3D 1H-15N TOCSY' . . . 18288 1 9 '3D HBHA(CO)NH' . . . 18288 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 3 3 SER HA H 1 4.5080 0.05 . 1 . . . . 3 SER HA . 18288 1 2 . 1 1 3 3 SER HB2 H 1 3.9630 0.05 . 2 . . . . 3 SER HB1 . 18288 1 3 . 1 1 3 3 SER C C 13 175.0170 0.6 . 1 . 8888 . . 3 SER C . 18288 1 4 . 1 1 3 3 SER CA C 13 58.6650 0.6 . 1 . 7796 . . 3 SER CA . 18288 1 5 . 1 1 3 3 SER CB C 13 63.8470 0.6 . 1 . . . . 3 SER CB . 18288 1 6 . 1 1 4 4 GLY H H 1 8.5770 0.05 . 1 . 8628 . . 4 GLY HN . 18288 1 7 . 1 1 4 4 GLY HA2 H 1 4.1100 0.05 . 2 . . . . 4 GLY HA1 . 18288 1 8 . 1 1 4 4 GLY C C 13 174.4630 0.6 . 1 . 11893 . . 4 GLY C . 18288 1 9 . 1 1 4 4 GLY CA C 13 45.5700 0.6 . 1 . 11268 . . 4 GLY CA . 18288 1 10 . 1 1 4 4 GLY N N 15 110.9370 0.2 . 1 . 8629 . . 4 GLY N . 18288 1 11 . 1 1 5 5 THR H H 1 8.0140 0.05 . 1 . 8904 . . 5 THR HN . 18288 1 12 . 1 1 5 5 THR HA H 1 4.4220 0.05 . 1 . . . . 5 THR HA . 18288 1 13 . 1 1 5 5 THR HB H 1 4.3120 0.05 . 1 . . . . 5 THR HB . 18288 1 14 . 1 1 5 5 THR C C 13 174.6120 0.6 . 1 . 10403 . . 5 THR C . 18288 1 15 . 1 1 5 5 THR CA C 13 61.6740 0.6 . 1 . 9080 . . 5 THR CA . 18288 1 16 . 1 1 5 5 THR CB C 13 69.9420 0.6 . 1 . 11895 . . 5 THR CB . 18288 1 17 . 1 1 5 5 THR N N 15 113.1670 0.2 . 1 . 8905 . . 5 THR N . 18288 1 18 . 1 1 6 6 GLU H H 1 8.5070 0.05 . 1 . 8622 . . 6 GLU HN . 18288 1 19 . 1 1 6 6 GLU HA H 1 4.3200 0.05 . 1 . . . . 6 GLU HA . 18288 1 20 . 1 1 6 6 GLU HB2 H 1 1.9860 0.05 . 2 . . . . 6 GLU HB1 . 18288 1 21 . 1 1 6 6 GLU C C 13 176.2950 0.6 . 1 . 10703 . . 6 GLU C . 18288 1 22 . 1 1 6 6 GLU CA C 13 56.7130 0.6 . 1 . 10704 . . 6 GLU CA . 18288 1 23 . 1 1 6 6 GLU CB C 13 30.1160 0.6 . 1 . 9542 . . 6 GLU CB . 18288 1 24 . 1 1 6 6 GLU N N 15 123.1690 0.2 . 1 . 8623 . . 6 GLU N . 18288 1 25 . 1 1 7 7 GLU H H 1 8.3140 0.05 . 1 . 8691 . . 7 GLU HN . 18288 1 26 . 1 1 7 7 GLU HA H 1 4.2700 0.05 . 1 . . . . 7 GLU HA . 18288 1 27 . 1 1 7 7 GLU HB2 H 1 1.9620 0.05 . 2 . . . . 7 GLU HB1 . 18288 1 28 . 1 1 7 7 GLU C C 13 175.9440 0.6 . 1 . 13104 . . 7 GLU C . 18288 1 29 . 1 1 7 7 GLU CA C 13 56.6090 0.6 . 1 . 11286 . . 7 GLU CA . 18288 1 30 . 1 1 7 7 GLU CB C 13 30.3390 0.6 . 1 . 11899 . . 7 GLU CB . 18288 1 31 . 1 1 7 7 GLU N N 15 121.4210 0.2 . 1 . 8692 . . 7 GLU N . 18288 1 32 . 1 1 8 8 TYR H H 1 8.0130 0.05 . 1 . 12394 . . 8 TYR HN . 18288 1 33 . 1 1 8 8 TYR HA H 1 4.6050 0.05 . 1 . . . . 8 TYR HA . 18288 1 34 . 1 1 8 8 TYR HB2 H 1 3.0850 0.05 . 2 . . . . 8 TYR HB1 . 18288 1 35 . 1 1 8 8 TYR C C 13 175.9680 0.6 . 1 . 8690 . . 8 TYR C . 18288 1 36 . 1 1 8 8 TYR CA C 13 58.0620 0.6 . 1 . 11043 . . 8 TYR CA . 18288 1 37 . 1 1 8 8 TYR CB C 13 38.7160 0.6 . 1 . 11281 . . 8 TYR CB . 18288 1 38 . 1 1 8 8 TYR N N 15 120.4310 0.2 . 1 . 12395 . . 8 TYR N . 18288 1 39 . 1 1 9 9 GLU H H 1 8.2330 0.05 . 1 . 8664 . . 9 GLU HN . 18288 1 40 . 1 1 9 9 GLU HA H 1 4.2790 0.05 . 1 . . . . 9 GLU HA . 18288 1 41 . 1 1 9 9 GLU HB2 H 1 2.0180 0.05 . 2 . . . . 9 GLU HB1 . 18288 1 42 . 1 1 9 9 GLU C C 13 176.5370 0.6 . 1 . 8666 . . 9 GLU C . 18288 1 43 . 1 1 9 9 GLU CA C 13 56.8540 0.6 . 1 . 9818 . . 9 GLU CA . 18288 1 44 . 1 1 9 9 GLU CB C 13 30.3140 0.6 . 1 . 11278 . . 9 GLU CB . 18288 1 45 . 1 1 9 9 GLU N N 15 121.9430 0.2 . 1 . 8665 . . 9 GLU N . 18288 1 46 . 1 1 10 10 LEU H H 1 8.1480 0.05 . 1 . 8784 . . 10 LEU HN . 18288 1 47 . 1 1 10 10 LEU HA H 1 4.3640 0.05 . 1 . . . . 10 LEU HA . 18288 1 48 . 1 1 10 10 LEU HB2 H 1 1.6850 0.05 . 2 . . . . 10 LEU HB1 . 18288 1 49 . 1 1 10 10 LEU C C 13 177.4780 0.6 . 1 . 13128 . . 10 LEU C . 18288 1 50 . 1 1 10 10 LEU CA C 13 55.7650 0.6 . 1 . 13149 . . 10 LEU CA . 18288 1 51 . 1 1 10 10 LEU CB C 13 42.4060 0.6 . 1 . 13155 . . 10 LEU CB . 18288 1 52 . 1 1 10 10 LEU N N 15 122.6540 0.2 . 1 . 8785 . . 10 LEU N . 18288 1 53 . 1 1 11 11 ASN H H 1 8.4230 0.05 . 1 . 13120 . . 11 ASN HN . 18288 1 54 . 1 1 11 11 ASN HA H 1 4.7780 0.05 . 1 . . . . 11 ASN HA . 18288 1 55 . 1 1 11 11 ASN HB2 H 1 2.9610 0.05 . 2 . . . . 11 ASN HB1 . 18288 1 56 . 1 1 11 11 ASN HB3 H 1 2.8170 0.05 . 2 . . . . 11 ASN HB2 . 18288 1 57 . 1 1 11 11 ASN C C 13 175.8180 0.6 . 1 . 13134 . . 11 ASN C . 18288 1 58 . 1 1 11 11 ASN CA C 13 53.4850 0.6 . 1 . 12910 . . 11 ASN CA . 18288 1 59 . 1 1 11 11 ASN CB C 13 39.0800 0.6 . 1 . 13152 . . 11 ASN CB . 18288 1 60 . 1 1 11 11 ASN N N 15 118.8670 0.2 . 1 . 13121 . . 11 ASN N . 18288 1 61 . 1 1 12 12 GLY H H 1 8.3010 0.05 . 1 . 12902 . . 12 GLY HN . 18288 1 62 . 1 1 12 12 GLY HA2 H 1 4.0040 0.05 . 2 . . . . 12 GLY HA1 . 18288 1 63 . 1 1 12 12 GLY C C 13 174.5810 0.6 . 1 . 13106 . . 12 GLY C . 18288 1 64 . 1 1 12 12 GLY CA C 13 45.6300 0.6 . 1 . 9263 . . 12 GLY CA . 18288 1 65 . 1 1 12 12 GLY N N 15 108.8750 0.2 . 1 . 12903 . . 12 GLY N . 18288 1 66 . 1 1 13 13 GLY H H 1 8.1480 0.05 . 1 . 8919 . . 13 GLY HN . 18288 1 67 . 1 1 13 13 GLY HA2 H 1 3.9860 0.05 . 2 . . . . 13 GLY HA1 . 18288 1 68 . 1 1 13 13 GLY C C 13 173.5470 0.6 . 1 . 12972 . . 13 GLY C . 18288 1 69 . 1 1 13 13 GLY CA C 13 44.9720 0.6 . 1 . 12967 . . 13 GLY CA . 18288 1 70 . 1 1 13 13 GLY N N 15 108.0710 0.2 . 1 . 8920 . . 13 GLY N . 18288 1 71 . 1 1 14 14 LEU H H 1 7.9760 0.05 . 1 . 12626 . . 14 LEU HN . 18288 1 72 . 1 1 14 14 LEU C C 13 174.8720 0.6 . 1 . 12634 . . 14 LEU C . 18288 1 73 . 1 1 14 14 LEU CA C 13 52.9160 0.6 . 1 . 12970 . . 14 LEU CA . 18288 1 74 . 1 1 14 14 LEU CB C 13 41.7860 0.6 . 1 . 12964 . . 14 LEU CB . 18288 1 75 . 1 1 14 14 LEU N N 15 122.2960 0.2 . 1 . 12627 . . 14 LEU N . 18288 1 76 . 1 1 16 16 PRO HA H 1 4.4800 0.05 . 1 . . . . 16 PRO HA . 18288 1 77 . 1 1 16 16 PRO HB2 H 1 2.3600 0.05 . 2 . . . . 16 PRO HB1 . 18288 1 78 . 1 1 16 16 PRO C C 13 177.5170 0.6 . 1 . 12808 . . 16 PRO C . 18288 1 79 . 1 1 16 16 PRO CA C 13 63.2740 0.6 . 1 . 12823 . . 16 PRO CA . 18288 1 80 . 1 1 16 16 PRO CB C 13 31.9890 0.6 . 1 . . . . 16 PRO CB . 18288 1 81 . 1 1 17 17 GLY H H 1 8.4240 0.05 . 1 . 12800 . . 17 GLY HN . 18288 1 82 . 1 1 17 17 GLY HA2 H 1 4.0180 0.05 . 2 . . . . 17 GLY HA1 . 18288 1 83 . 1 1 17 17 GLY C C 13 174.0630 0.6 . 1 . 12805 . . 17 GLY C . 18288 1 84 . 1 1 17 17 GLY CA C 13 45.0940 0.6 . 1 . 12817 . . 17 GLY CA . 18288 1 85 . 1 1 17 17 GLY N N 15 109.1210 0.2 . 1 . 12801 . . 17 GLY N . 18288 1 86 . 1 1 18 18 THR H H 1 8.0230 0.05 . 1 . 8997 . . 18 THR HN . 18288 1 87 . 1 1 18 18 THR C C 13 172.9710 0.6 . 1 . 8927 . . 18 THR C . 18288 1 88 . 1 1 18 18 THR CA C 13 60.1670 0.6 . 1 . 9803 . . 18 THR CA . 18288 1 89 . 1 1 18 18 THR CB C 13 69.9230 0.6 . 1 . 9722 . . 18 THR CB . 18288 1 90 . 1 1 18 18 THR N N 15 116.4300 0.2 . 1 . 8998 . . 18 THR N . 18288 1 91 . 1 1 19 19 PRO HA H 1 4.4800 0.05 . 1 . . . . 19 PRO HA . 18288 1 92 . 1 1 19 19 PRO HB2 H 1 2.3600 0.05 . 2 . . . . 19 PRO HB1 . 18288 1 93 . 1 1 19 19 PRO HB3 H 1 2.0050 0.05 . 2 . . . . 19 PRO HB2 . 18288 1 94 . 1 1 19 19 PRO C C 13 177.2300 0.6 . 1 . 8654 . . 19 PRO C . 18288 1 95 . 1 1 19 19 PRO CA C 13 63.3530 0.6 . 1 . 9116 . . 19 PRO CA . 18288 1 96 . 1 1 19 19 PRO CB C 13 31.9830 0.6 . 1 . . . . 19 PRO CB . 18288 1 97 . 1 1 20 20 GLY H H 1 8.4150 0.05 . 1 . 8718 . . 20 GLY HN . 18288 1 98 . 1 1 20 20 GLY HA2 H 1 4.0120 0.05 . 2 . . . . 20 GLY HA1 . 18288 1 99 . 1 1 20 20 GLY C C 13 173.8370 0.6 . 1 . 8720 . . 20 GLY C . 18288 1 100 . 1 1 20 20 GLY CA C 13 45.0070 0.6 . 1 . 11588 . . 20 GLY CA . 18288 1 101 . 1 1 20 20 GLY N N 15 109.2000 0.2 . 1 . 8719 . . 20 GLY N . 18288 1 102 . 1 1 21 21 SER H H 1 8.1500 0.05 . 1 . 11556 . . 21 SER HN . 18288 1 103 . 1 1 21 21 SER HA H 1 4.1690 0.05 . 1 . . . . 21 SER HA . 18288 1 104 . 1 1 21 21 SER C C 13 173.1190 0.6 . 1 . 11582 . . 21 SER C . 18288 1 105 . 1 1 21 21 SER CA C 13 56.3810 0.6 . 1 . 11573 . . 21 SER CA . 18288 1 106 . 1 1 21 21 SER CB C 13 63.6360 0.6 . 1 . 11570 . . 21 SER CB . 18288 1 107 . 1 1 21 21 SER N N 15 116.4390 0.2 . 1 . 11557 . . 21 SER N . 18288 1 108 . 1 1 22 22 PRO HA H 1 4.5140 0.05 . 1 . . . . 22 PRO HA . 18288 1 109 . 1 1 22 22 PRO HB2 H 1 2.3450 0.05 . 2 . . . . 22 PRO HB1 . 18288 1 110 . 1 1 22 22 PRO HB3 H 1 2.0120 0.05 . 2 . . . . 22 PRO HB2 . 18288 1 111 . 1 1 22 22 PRO C C 13 176.6510 0.6 . 1 . 8672 . . 22 PRO C . 18288 1 112 . 1 1 22 22 PRO CA C 13 63.4840 0.6 . 1 . 9149 . . 22 PRO CA . 18288 1 113 . 1 1 22 22 PRO CB C 13 31.9450 0.6 . 1 . 9152 . . 22 PRO CB . 18288 1 114 . 1 1 23 23 ASP H H 1 8.2510 0.05 . 1 . 8670 . . 23 ASP HN . 18288 1 115 . 1 1 23 23 ASP HA H 1 4.6080 0.05 . 1 . . . . 23 ASP HA . 18288 1 116 . 1 1 23 23 ASP HB2 H 1 2.7470 0.05 . 2 . . . . 23 ASP HB1 . 18288 1 117 . 1 1 23 23 ASP HB3 H 1 2.6210 0.05 . 2 . . . . 23 ASP HB2 . 18288 1 118 . 1 1 23 23 ASP C C 13 175.7130 0.6 . 1 . 11837 . . 23 ASP C . 18288 1 119 . 1 1 23 23 ASP CA C 13 54.3550 0.6 . 1 . 8219 . . 23 ASP CA . 18288 1 120 . 1 1 23 23 ASP CB C 13 41.1130 0.6 . 1 . 9278 . . 23 ASP CB . 18288 1 121 . 1 1 23 23 ASP N N 15 119.7650 0.2 . 1 . 8671 . . 23 ASP N . 18288 1 122 . 1 1 24 24 ALA H H 1 8.0410 0.05 . 1 . 8868 . . 24 ALA HN . 18288 1 123 . 1 1 24 24 ALA HA H 1 4.4150 0.05 . 1 . . . . 24 ALA HA . 18288 1 124 . 1 1 24 24 ALA HB1 H 1 1.4310 0.05 . 1 . . . . 24 ALA HB1 . 18288 1 125 . 1 1 24 24 ALA HB2 H 1 1.4310 0.05 . 1 . . . . 24 ALA HB1 . 18288 1 126 . 1 1 24 24 ALA HB3 H 1 1.4310 0.05 . 1 . . . . 24 ALA HB1 . 18288 1 127 . 1 1 24 24 ALA C C 13 177.2520 0.6 . 1 . 8795 . . 24 ALA C . 18288 1 128 . 1 1 24 24 ALA CA C 13 52.1730 0.6 . 1 . 9905 . . 24 ALA CA . 18288 1 129 . 1 1 24 24 ALA CB C 13 19.5290 0.6 . 1 . 11839 . . 24 ALA CB . 18288 1 130 . 1 1 24 24 ALA N N 15 124.0850 0.2 . 1 . 8869 . . 24 ALA N . 18288 1 131 . 1 1 25 25 SER H H 1 8.2570 0.05 . 1 . 8724 . . 25 SER HN . 18288 1 132 . 1 1 25 25 SER HA H 1 4.7510 0.05 . 1 . . . . 25 SER HA . 18288 1 133 . 1 1 25 25 SER HB2 H 1 3.8830 0.05 . 2 . . . . 25 SER HB1 . 18288 1 134 . 1 1 25 25 SER C C 13 172.6030 0.6 . 1 . 8726 . . 25 SER C . 18288 1 135 . 1 1 25 25 SER CA C 13 56.5200 0.6 . 1 . 9596 . . 25 SER CA . 18288 1 136 . 1 1 25 25 SER CB C 13 63.4580 0.6 . 1 . 9551 . . 25 SER CB . 18288 1 137 . 1 1 25 25 SER N N 15 116.8000 0.2 . 1 . 8725 . . 25 SER N . 18288 1 138 . 1 1 26 26 PRO HA H 1 4.4310 0.05 . 1 . . . . 26 PRO HA . 18288 1 139 . 1 1 26 26 PRO HB2 H 1 2.3000 0.05 . 2 . . . . 26 PRO HB1 . 18288 1 140 . 1 1 26 26 PRO HG2 H 1 1.9380 0.05 . 2 . . . . 26 PRO HG1 . 18288 1 141 . 1 1 26 26 PRO C C 13 176.4240 0.6 . 1 . 8819 . . 26 PRO C . 18288 1 142 . 1 1 26 26 PRO CA C 13 63.1400 0.6 . 1 . 9173 . . 26 PRO CA . 18288 1 143 . 1 1 26 26 PRO CB C 13 32.0040 0.6 . 1 . 9179 . . 26 PRO CB . 18288 1 144 . 1 1 27 27 ALA H H 1 8.2070 0.05 . 1 . 8889 . . 27 ALA HN . 18288 1 145 . 1 1 27 27 ALA HA H 1 4.3380 0.05 . 1 . . . . 27 ALA HA . 18288 1 146 . 1 1 27 27 ALA HB1 H 1 1.4120 0.05 . 1 . . . . 27 ALA HB1 . 18288 1 147 . 1 1 27 27 ALA HB2 H 1 1.4120 0.05 . 1 . . . . 27 ALA HB1 . 18288 1 148 . 1 1 27 27 ALA HB3 H 1 1.4120 0.05 . 1 . . . . 27 ALA HB1 . 18288 1 149 . 1 1 27 27 ALA C C 13 177.7720 0.6 . 1 . 8768 . . 27 ALA C . 18288 1 150 . 1 1 27 27 ALA CA C 13 52.4270 0.6 . 1 . 7898 . . 27 ALA CA . 18288 1 151 . 1 1 27 27 ALA CB C 13 19.3350 0.6 . 1 . 10094 . . 27 ALA CB . 18288 1 152 . 1 1 27 27 ALA N N 15 124.0770 0.2 . 1 . 8890 . . 27 ALA N . 18288 1 153 . 1 1 28 28 ARG H H 1 8.1090 0.05 . 1 . 8859 . . 28 ARG HN . 18288 1 154 . 1 1 28 28 ARG HA H 1 4.1530 0.05 . 1 . . . . 28 ARG HA . 18288 1 155 . 1 1 28 28 ARG HB2 H 1 1.6060 0.05 . 2 . . . . 28 ARG HB1 . 18288 1 156 . 1 1 28 28 ARG C C 13 175.9450 0.6 . 1 . 8687 . . 28 ARG C . 18288 1 157 . 1 1 28 28 ARG CA C 13 57.2280 0.6 . 1 . 10295 . . 28 ARG CA . 18288 1 158 . 1 1 28 28 ARG CB C 13 30.6140 0.6 . 1 . 10079 . . 28 ARG CB . 18288 1 159 . 1 1 28 28 ARG N N 15 119.9880 0.2 . 1 . 8860 . . 28 ARG N . 18288 1 160 . 1 1 29 29 TRP H H 1 7.7220 0.05 . 1 . 9051 . . 29 TRP HN . 18288 1 161 . 1 1 29 29 TRP HA H 1 4.6840 0.05 . 1 . . . . 29 TRP HA . 18288 1 162 . 1 1 29 29 TRP HB2 H 1 3.2140 0.05 . 2 . . . . 29 TRP HB1 . 18288 1 163 . 1 1 29 29 TRP C C 13 176.1750 0.6 . 1 . 8987 . . 29 TRP C . 18288 1 164 . 1 1 29 29 TRP CA C 13 57.1650 0.6 . 1 . 8291 . . 29 TRP CA . 18288 1 165 . 1 1 29 29 TRP CB C 13 29.8900 0.6 . 1 . 13110 . . 29 TRP CB . 18288 1 166 . 1 1 29 29 TRP N N 15 118.2520 0.2 . 1 . 9052 . . 29 TRP N . 18288 1 167 . 1 1 30 30 GLY H H 1 7.9420 0.05 . 1 . 8985 . . 30 GLY HN . 18288 1 168 . 1 1 30 30 GLY HA2 H 1 3.9290 0.05 . 2 . . . . 30 GLY HA1 . 18288 1 169 . 1 1 30 30 GLY C C 13 173.6450 0.6 . 1 . 11726 . . 30 GLY C . 18288 1 170 . 1 1 30 30 GLY CA C 13 45.9670 0.6 . 1 . 10322 . . 30 GLY CA . 18288 1 171 . 1 1 30 30 GLY N N 15 108.5460 0.2 . 1 . 8986 . . 30 GLY N . 18288 1 172 . 1 1 31 31 TRP H H 1 7.5920 0.05 . 1 . 10299 . . 31 TRP HN . 18288 1 173 . 1 1 31 31 TRP HA H 1 4.6700 0.05 . 1 . . . . 31 TRP HA . 18288 1 174 . 1 1 31 31 TRP HB2 H 1 3.3330 0.05 . 2 . . . . 31 TRP HB1 . 18288 1 175 . 1 1 31 31 TRP C C 13 176.7200 0.6 . 1 . 11802 . . 31 TRP C . 18288 1 176 . 1 1 31 31 TRP CA C 13 57.4530 0.6 . 1 . 13058 . . 31 TRP CA . 18288 1 177 . 1 1 31 31 TRP CB C 13 29.4530 0.6 . 1 . 13055 . . 31 TRP CB . 18288 1 178 . 1 1 31 31 TRP N N 15 119.7290 0.2 . 1 . 10300 . . 31 TRP N . 18288 1 179 . 1 1 32 32 ARG H H 1 7.7480 0.05 . 1 . 10638 . . 32 ARG HN . 18288 1 180 . 1 1 32 32 ARG HA H 1 4.1530 0.05 . 1 . . . . 32 ARG HA . 18288 1 181 . 1 1 32 32 ARG HB2 H 1 1.5270 0.05 . 2 . . . . 32 ARG HB1 . 18288 1 182 . 1 1 32 32 ARG C C 13 175.9700 0.6 . 1 . 11729 . . 32 ARG C . 18288 1 183 . 1 1 32 32 ARG CA C 13 56.6100 0.6 . 1 . 11727 . . 32 ARG CA . 18288 1 184 . 1 1 32 32 ARG CB C 13 30.1060 0.6 . 1 . 11728 . . 32 ARG CB . 18288 1 185 . 1 1 32 32 ARG N N 15 121.2030 0.2 . 1 . 10639 . . 32 ARG N . 18288 1 186 . 1 1 35 35 PRO HA H 1 4.5910 0.05 . 1 . . . . 35 PRO HA . 18288 1 187 . 1 1 35 35 PRO C C 13 177.0250 0.6 . 1 . 8807 . . 35 PRO C . 18288 1 188 . 1 1 35 35 PRO CA C 13 63.1870 0.6 . 1 . 9299 . . 35 PRO CA . 18288 1 189 . 1 1 35 35 PRO CB C 13 32.0560 0.6 . 1 . 9320 . . 35 PRO CB . 18288 1 190 . 1 1 36 36 ILE H H 1 8.0420 0.05 . 1 . 8805 . . 36 ILE HN . 18288 1 191 . 1 1 36 36 ILE HA H 1 4.2870 0.05 . 1 . . . . 36 ILE HA . 18288 1 192 . 1 1 36 36 ILE HB H 1 1.9680 0.05 . 1 . . . . 36 ILE HB . 18288 1 193 . 1 1 36 36 ILE C C 13 175.5690 0.6 . 1 . 10903 . . 36 ILE C . 18288 1 194 . 1 1 36 36 ILE CA C 13 61.0810 0.6 . 1 . 7670 . . 36 ILE CA . 18288 1 195 . 1 1 36 36 ILE N N 15 120.2370 0.2 . 1 . 8806 . . 36 ILE N . 18288 1 196 . 1 1 37 37 ASN H H 1 8.3300 0.05 . 1 . 8703 . . 37 ASN HN . 18288 1 197 . 1 1 37 37 ASN HA H 1 4.9310 0.05 . 1 . . . . 37 ASN HA . 18288 1 198 . 1 1 37 37 ASN HB2 H 1 2.9340 0.05 . 2 . . . . 37 ASN HB1 . 18288 1 199 . 1 1 37 37 ASN HB3 H 1 2.7650 0.05 . 2 . . . . 37 ASN HB2 . 18288 1 200 . 1 1 37 37 ASN C C 13 175.2700 0.6 . 1 . 8705 . . 37 ASN C . 18288 1 201 . 1 1 37 37 ASN CA C 13 52.6910 0.6 . 1 . 9929 . . 37 ASN CA . 18288 1 202 . 1 1 37 37 ASN CB C 13 38.7310 0.6 . 1 . 9665 . . 37 ASN CB . 18288 1 203 . 1 1 37 37 ASN N N 15 122.7270 0.2 . 1 . 8704 . . 37 ASN N . 18288 1 204 . 1 1 38 38 VAL H H 1 8.1600 0.05 . 1 . 8880 . . 38 VAL HN . 18288 1 205 . 1 1 38 38 VAL HA H 1 4.0890 0.05 . 1 . . . . 38 VAL HA . 18288 1 206 . 1 1 38 38 VAL HB H 1 2.2780 0.05 . 1 . . . . 38 VAL HB . 18288 1 207 . 1 1 38 38 VAL C C 13 176.3900 0.6 . 1 . 11241 . . 38 VAL C . 18288 1 208 . 1 1 38 38 VAL CA C 13 63.9780 0.6 . 1 . 11239 . . 38 VAL CA . 18288 1 209 . 1 1 38 38 VAL CB C 13 32.1240 0.6 . 1 . 11240 . . 38 VAL CB . 18288 1 210 . 1 1 38 38 VAL N N 15 119.7600 0.2 . 1 . 8881 . . 38 VAL N . 18288 1 211 . 1 1 39 39 ASN H H 1 8.3400 0.05 . 1 . 8682 . . 39 ASN HN . 18288 1 212 . 1 1 39 39 ASN HA H 1 3.9690 0.05 . 1 . . . . 39 ASN HA . 18288 1 213 . 1 1 39 39 ASN HB2 H 1 2.8030 0.05 . 2 . . . . 39 ASN HB1 . 18288 1 214 . 1 1 39 39 ASN C C 13 176.3480 0.6 . 1 . 8684 . . 39 ASN C . 18288 1 215 . 1 1 39 39 ASN CA C 13 55.1990 0.6 . 1 . 9614 . . 39 ASN CA . 18288 1 216 . 1 1 39 39 ASN CB C 13 38.6270 0.6 . 1 . 9677 . . 39 ASN CB . 18288 1 217 . 1 1 39 39 ASN N N 15 118.7480 0.2 . 1 . 8683 . . 39 ASN N . 18288 1 218 . 1 1 40 40 HIS HA H 1 4.5130 0.05 . 1 . . . . 40 HIS HA . 18288 1 219 . 1 1 40 40 HIS HB2 H 1 3.0960 0.05 . 2 . . . . 40 HIS HB1 . 18288 1 220 . 1 1 40 40 HIS C C 13 175.9000 0.6 . 1 . 9059 . . 40 HIS C . 18288 1 221 . 1 1 40 40 HIS CA C 13 57.2680 0.6 . 1 . 9458 . . 40 HIS CA . 18288 1 222 . 1 1 40 40 HIS CB C 13 29.6840 0.6 . 1 . 9467 . . 40 HIS CB . 18288 1 223 . 1 1 41 41 TYR H H 1 7.7510 0.05 . 1 . 9048 . . 41 TYR HN . 18288 1 224 . 1 1 41 41 TYR HA H 1 4.4130 0.05 . 1 . . . . 41 TYR HA . 18288 1 225 . 1 1 41 41 TYR HB2 H 1 3.1680 0.05 . 2 . . . . 41 TYR HB1 . 18288 1 226 . 1 1 41 41 TYR HB3 H 1 2.9730 0.05 . 2 . . . . 41 TYR HB2 . 18288 1 227 . 1 1 41 41 TYR C C 13 176.2990 0.6 . 1 . 11891 . . 41 TYR C . 18288 1 228 . 1 1 41 41 TYR CA C 13 59.6260 0.6 . 1 . 11531 . . 41 TYR CA . 18288 1 229 . 1 1 41 41 TYR CB C 13 38.6300 0.6 . 1 . 11890 . . 41 TYR CB . 18288 1 230 . 1 1 41 41 TYR N N 15 118.4620 0.2 . 1 . 9049 . . 41 TYR N . 18288 1 231 . 1 1 42 42 ALA H H 1 8.1910 0.05 . 1 . 11523 . . 42 ALA HN . 18288 1 232 . 1 1 42 42 ALA HA H 1 4.2040 0.05 . 1 . . . . 42 ALA HA . 18288 1 233 . 1 1 42 42 ALA HB1 H 1 1.5470 0.05 . 1 . . . . 42 ALA HB1 . 18288 1 234 . 1 1 42 42 ALA HB2 H 1 1.5470 0.05 . 1 . . . . 42 ALA HB1 . 18288 1 235 . 1 1 42 42 ALA HB3 H 1 1.5470 0.05 . 1 . . . . 42 ALA HB1 . 18288 1 236 . 1 1 42 42 ALA C C 13 178.7670 0.6 . 1 . 11543 . . 42 ALA C . 18288 1 237 . 1 1 42 42 ALA CA C 13 54.2180 0.6 . 1 . 12356 . . 42 ALA CA . 18288 1 238 . 1 1 42 42 ALA CB C 13 18.7810 0.6 . 1 . 11540 . . 42 ALA CB . 18288 1 239 . 1 1 42 42 ALA N N 15 122.1580 0.2 . 1 . 11524 . . 42 ALA N . 18288 1 240 . 1 1 43 43 SER H H 1 7.9850 0.05 . 1 . 12345 . . 43 SER HN . 18288 1 241 . 1 1 43 43 SER HA H 1 4.4440 0.05 . 1 . . . . 43 SER HA . 18288 1 242 . 1 1 43 43 SER HB2 H 1 3.9860 0.05 . 2 . . . . 43 SER HB1 . 18288 1 243 . 1 1 43 43 SER C C 13 178.8200 0.6 . 1 . . . . 43 SER C . 18288 1 244 . 1 1 43 43 SER CA C 13 59.7180 0.6 . 1 . 7943 . . 43 SER CA . 18288 1 245 . 1 1 43 43 SER CB C 13 63.4990 0.6 . 1 . 12362 . . 43 SER CB . 18288 1 246 . 1 1 43 43 SER N N 15 112.2500 0.2 . 1 . 12346 . . 43 SER N . 18288 1 247 . 1 1 44 44 LYS H H 1 7.9710 0.05 . 1 . 8970 . . 44 LYS HN . 18288 1 248 . 1 1 44 44 LYS HA H 1 4.3160 0.05 . 1 . . . . 44 LYS HA . 18288 1 249 . 1 1 44 44 LYS HB2 H 1 1.9800 0.05 . 2 . . . . 44 LYS HB1 . 18288 1 250 . 1 1 44 44 LYS C C 13 177.2220 0.6 . 1 . 11843 . . 44 LYS C . 18288 1 251 . 1 1 44 44 LYS CA C 13 57.6400 0.6 . 1 . 7967 . . 44 LYS CA . 18288 1 252 . 1 1 44 44 LYS CB C 13 32.5990 0.6 . 1 . 10235 . . 44 LYS CB . 18288 1 253 . 1 1 44 44 LYS N N 15 121.9240 0.2 . 1 . 8971 . . 44 LYS N . 18288 1 254 . 1 1 45 45 LYS H H 1 7.9340 0.05 . 1 . 8973 . . 45 LYS HN . 18288 1 255 . 1 1 45 45 LYS HA H 1 4.1240 0.05 . 1 . . . . 45 LYS HA . 18288 1 256 . 1 1 45 45 LYS HB2 H 1 1.9270 0.05 . 2 . . . . 45 LYS HB1 . 18288 1 257 . 1 1 45 45 LYS C C 13 177.2820 0.6 . 1 . 11845 . . 45 LYS C . 18288 1 258 . 1 1 45 45 LYS CA C 13 58.6980 0.6 . 1 . 9254 . . 45 LYS CA . 18288 1 259 . 1 1 45 45 LYS CB C 13 32.7040 0.6 . 1 . 10061 . . 45 LYS CB . 18288 1 260 . 1 1 45 45 LYS N N 15 119.5250 0.2 . 1 . 8974 . . 45 LYS N . 18288 1 261 . 1 1 46 46 SER H H 1 8.1100 0.05 . 1 . 8808 . . 46 SER HN . 18288 1 262 . 1 1 46 46 SER HB2 H 1 4.0350 0.05 . 2 . . . . 46 SER HB1 . 18288 1 263 . 1 1 46 46 SER CA C 13 60.2650 0.6 . 1 . 12241 . . 46 SER CA . 18288 1 264 . 1 1 46 46 SER CB C 13 63.3590 0.6 . 1 . 9767 . . 46 SER CB . 18288 1 265 . 1 1 46 46 SER N N 15 114.0820 0.2 . 1 . 8809 . . 46 SER N . 18288 1 266 . 1 1 47 47 ALA H H 1 7.9850 0.05 . 1 . 12215 . . 47 ALA HN . 18288 1 267 . 1 1 47 47 ALA HA H 1 4.2460 0.05 . 1 . . . . 47 ALA HA . 18288 1 268 . 1 1 47 47 ALA HB1 H 1 1.5400 0.05 . 1 . . . . 47 ALA HB1 . 18288 1 269 . 1 1 47 47 ALA HB2 H 1 1.5400 0.05 . 1 . . . . 47 ALA HB1 . 18288 1 270 . 1 1 47 47 ALA HB3 H 1 1.5400 0.05 . 1 . . . . 47 ALA HB1 . 18288 1 271 . 1 1 47 47 ALA C C 13 178.8200 0.6 . 1 . 12220 . . 47 ALA C . 18288 1 272 . 1 1 47 47 ALA CA C 13 54.0780 0.6 . 1 . 12124 . . 47 ALA CA . 18288 1 273 . 1 1 47 47 ALA CB C 13 18.7090 0.6 . 1 . 12097 . . 47 ALA CB . 18288 1 274 . 1 1 47 47 ALA N N 15 124.8970 0.2 . 1 . 12216 . . 47 ALA N . 18288 1 275 . 1 1 48 48 ALA H H 1 8.0680 0.05 . 1 . 11462 . . 48 ALA HN . 18288 1 276 . 1 1 48 48 ALA HA H 1 4.2090 0.05 . 1 . . . . 48 ALA HA . 18288 1 277 . 1 1 48 48 ALA HB1 H 1 1.5370 0.05 . 1 . . . . 48 ALA HB1 . 18288 1 278 . 1 1 48 48 ALA HB2 H 1 1.5370 0.05 . 1 . . . . 48 ALA HB1 . 18288 1 279 . 1 1 48 48 ALA HB3 H 1 1.5370 0.05 . 1 . . . . 48 ALA HB1 . 18288 1 280 . 1 1 48 48 ALA C C 13 178.5070 0.6 . 1 . 10472 . . 48 ALA C . 18288 1 281 . 1 1 48 48 ALA CA C 13 54.2710 0.6 . 1 . 9242 . . 48 ALA CA . 18288 1 282 . 1 1 48 48 ALA CB C 13 18.6960 0.6 . 1 . 9248 . . 48 ALA CB . 18288 1 283 . 1 1 48 48 ALA N N 15 120.6480 0.2 . 1 . 11463 . . 48 ALA N . 18288 1 284 . 1 1 49 49 GLU H H 1 8.1530 0.05 . 1 . 8790 . . 49 GLU HN . 18288 1 285 . 1 1 49 49 GLU HA H 1 4.1830 0.05 . 1 . . . . 49 GLU HA . 18288 1 286 . 1 1 49 49 GLU HB2 H 1 2.1810 0.05 . 2 . . . . 49 GLU HB1 . 18288 1 287 . 1 1 49 49 GLU C C 13 177.5980 0.6 . 1 . 8792 . . 49 GLU C . 18288 1 288 . 1 1 49 49 GLU CA C 13 58.3540 0.6 . 1 . 7811 . . 49 GLU CA . 18288 1 289 . 1 1 49 49 GLU CB C 13 29.8670 0.6 . 1 . 10088 . . 49 GLU CB . 18288 1 290 . 1 1 49 49 GLU N N 15 116.7660 0.2 . 1 . 8791 . . 49 GLU N . 18288 1 291 . 1 1 50 50 SER H H 1 7.8900 0.05 . 1 . 10587 . . 50 SER HN . 18288 1 292 . 1 1 50 50 SER HA H 1 4.5510 0.05 . 1 . . . . 50 SER HA . 18288 1 293 . 1 1 50 50 SER HB2 H 1 4.0500 0.05 . 2 . . . . 50 SER HB1 . 18288 1 294 . 1 1 50 50 SER C C 13 175.1980 0.6 . 1 . 12344 . . 50 SER C . 18288 1 295 . 1 1 50 50 SER CA C 13 60.0890 0.6 . 1 . 12274 . . 50 SER CA . 18288 1 296 . 1 1 50 50 SER CB C 13 63.9210 0.6 . 1 . 12323 . . 50 SER CB . 18288 1 297 . 1 1 50 50 SER N N 15 113.7960 0.2 . 1 . 10588 . . 50 SER N . 18288 1 298 . 1 1 51 51 MET H H 1 8.0700 0.05 . 1 . 8751 . . 51 MET HN . 18288 1 299 . 1 1 51 51 MET HA H 1 4.1630 0.05 . 1 . . . . 51 MET HA . 18288 1 300 . 1 1 51 51 MET HB2 H 1 2.1820 0.05 . 2 . . . . 51 MET HB1 . 18288 1 301 . 1 1 51 51 MET C C 13 176.0980 0.6 . 1 . 8849 . . 51 MET C . 18288 1 302 . 1 1 51 51 MET CA C 13 56.9970 0.6 . 1 . 8285 . . 51 MET CA . 18288 1 303 . 1 1 51 51 MET CB C 13 33.4320 0.6 . 1 . 11990 . . 51 MET CB . 18288 1 304 . 1 1 51 51 MET N N 15 120.5050 0.2 . 1 . 8752 . . 51 MET N . 18288 1 305 . 1 1 52 52 LEU H H 1 7.8340 0.05 . 1 . 8982 . . 52 LEU HN . 18288 1 306 . 1 1 52 52 LEU HA H 1 4.2790 0.05 . 1 . . . . 52 LEU HA . 18288 1 307 . 1 1 52 52 LEU HB2 H 1 1.6960 0.05 . 2 . . . . 52 LEU HB1 . 18288 1 308 . 1 1 52 52 LEU CA C 13 55.6910 0.6 . 1 . 12011 . . 52 LEU CA . 18288 1 309 . 1 1 52 52 LEU CB C 13 42.9570 0.6 . 1 . 12012 . . 52 LEU CB . 18288 1 310 . 1 1 52 52 LEU N N 15 119.4290 0.2 . 1 . 8983 . . 52 LEU N . 18288 1 311 . 1 1 53 53 ASP H H 1 8.0010 0.05 . 1 . 9882 . . 53 ASP HN . 18288 1 312 . 1 1 53 53 ASP HA H 1 4.7520 0.05 . 1 . . . . 53 ASP HA . 18288 1 313 . 1 1 53 53 ASP HB2 H 1 2.9610 0.05 . 2 . . . . 53 ASP HB1 . 18288 1 314 . 1 1 53 53 ASP HB3 H 1 2.7070 0.05 . 2 . . . . 53 ASP HB2 . 18288 1 315 . 1 1 53 53 ASP C C 13 177.1520 0.6 . 1 . 10487 . . 53 ASP C . 18288 1 316 . 1 1 53 53 ASP CA C 13 54.0400 0.6 . 1 . 10897 . . 53 ASP CA . 18288 1 317 . 1 1 53 53 ASP CB C 13 40.8290 0.6 . 1 . 11995 . . 53 ASP CB . 18288 1 318 . 1 1 53 53 ASP N N 15 120.9250 0.2 . 1 . 9883 . . 53 ASP N . 18288 1 319 . 1 1 54 54 ILE H H 1 8.1510 0.05 . 1 . 8811 . . 54 ILE HN . 18288 1 320 . 1 1 54 54 ILE HA H 1 3.8830 0.05 . 1 . . . . 54 ILE HA . 18288 1 321 . 1 1 54 54 ILE HB H 1 2.0710 0.05 . 1 . . . . 54 ILE HB . 18288 1 322 . 1 1 54 54 ILE C C 13 176.9220 0.6 . 1 . 8813 . . 54 ILE C . 18288 1 323 . 1 1 54 54 ILE CA C 13 63.7210 0.6 . 1 . 7751 . . 54 ILE CA . 18288 1 324 . 1 1 54 54 ILE CB C 13 37.4570 0.6 . 1 . 11849 . . 54 ILE CB . 18288 1 325 . 1 1 54 54 ILE N N 15 122.8350 0.2 . 1 . 8812 . . 54 ILE N . 18288 1 326 . 1 1 55 55 ALA H H 1 8.2240 0.05 . 1 . 9909 . . 55 ALA HN . 18288 1 327 . 1 1 55 55 ALA HA H 1 4.1630 0.05 . 1 . . . . 55 ALA HA . 18288 1 328 . 1 1 55 55 ALA HB1 H 1 1.5490 0.05 . 1 . . . . 55 ALA HB1 . 18288 1 329 . 1 1 55 55 ALA HB2 H 1 1.5490 0.05 . 1 . . . . 55 ALA HB1 . 18288 1 330 . 1 1 55 55 ALA HB3 H 1 1.5490 0.05 . 1 . . . . 55 ALA HB1 . 18288 1 331 . 1 1 55 55 ALA C C 13 180.5410 0.6 . 1 . 8633 . . 55 ALA C . 18288 1 332 . 1 1 55 55 ALA CA C 13 55.3180 0.6 . 1 . 11630 . . 55 ALA CA . 18288 1 333 . 1 1 55 55 ALA CB C 13 18.2180 0.6 . 1 . 9713 . . 55 ALA CB . 18288 1 334 . 1 1 55 55 ALA N N 15 122.9710 0.2 . 1 . 9910 . . 55 ALA N . 18288 1 335 . 1 1 56 56 LEU H H 1 7.8430 0.05 . 1 . 11598 . . 56 LEU HN . 18288 1 336 . 1 1 56 56 LEU HA H 1 4.1990 0.05 . 1 . . . . 56 LEU HA . 18288 1 337 . 1 1 56 56 LEU HB2 H 1 1.7980 0.05 . 2 . . . . 56 LEU HB1 . 18288 1 338 . 1 1 56 56 LEU C C 13 179.2690 0.6 . 1 . 11877 . . 56 LEU C . 18288 1 339 . 1 1 56 56 LEU CA C 13 57.5020 0.6 . 1 . 11875 . . 56 LEU CA . 18288 1 340 . 1 1 56 56 LEU CB C 13 41.8430 0.6 . 1 . 12059 . . 56 LEU CB . 18288 1 341 . 1 1 56 56 LEU N N 15 119.3200 0.2 . 1 . 11599 . . 56 LEU N . 18288 1 342 . 1 1 57 57 LEU H H 1 7.8210 0.05 . 1 . 8004 . . 57 LEU HN . 18288 1 343 . 1 1 57 57 LEU HA H 1 4.1920 0.05 . 1 . . . . 57 LEU HA . 18288 1 344 . 1 1 57 57 LEU HB2 H 1 1.9510 0.05 . 2 . . . . 57 LEU HB1 . 18288 1 345 . 1 1 57 57 LEU C C 13 179.2750 0.6 . 1 . 12026 . . 57 LEU C . 18288 1 346 . 1 1 57 57 LEU CA C 13 58.2030 0.6 . 1 . 10145 . . 57 LEU CA . 18288 1 347 . 1 1 57 57 LEU CB C 13 41.8470 0.6 . 1 . 9107 . . 57 LEU CB . 18288 1 348 . 1 1 57 57 LEU N N 15 120.1740 0.2 . 1 . 8005 . . 57 LEU N . 18288 1 349 . 1 1 58 58 MET H H 1 8.3690 0.05 . 1 . 8634 . . 58 MET HN . 18288 1 350 . 1 1 58 58 MET HA H 1 4.2790 0.05 . 1 . . . . 58 MET HA . 18288 1 351 . 1 1 58 58 MET HB2 H 1 2.2190 0.05 . 2 . . . . 58 MET HB1 . 18288 1 352 . 1 1 58 58 MET C C 13 178.4640 0.6 . 1 . 11885 . . 58 MET C . 18288 1 353 . 1 1 58 58 MET CA C 13 57.9190 0.6 . 1 . 11884 . . 58 MET CA . 18288 1 354 . 1 1 58 58 MET CB C 13 32.2810 0.6 . 1 . 9683 . . 58 MET CB . 18288 1 355 . 1 1 58 58 MET N N 15 116.4710 0.2 . 1 . 8635 . . 58 MET N . 18288 1 356 . 1 1 59 59 ALA H H 1 7.9990 0.05 . 1 . 9819 . . 59 ALA HN . 18288 1 357 . 1 1 59 59 ALA HA H 1 4.2750 0.05 . 1 . . . . 59 ALA HA . 18288 1 358 . 1 1 59 59 ALA HB1 H 1 1.5850 0.05 . 1 . . . . 59 ALA HB1 . 18288 1 359 . 1 1 59 59 ALA HB2 H 1 1.5850 0.05 . 1 . . . . 59 ALA HB1 . 18288 1 360 . 1 1 59 59 ALA HB3 H 1 1.5850 0.05 . 1 . . . . 59 ALA HB1 . 18288 1 361 . 1 1 59 59 ALA C C 13 179.5900 0.6 . 1 . 12187 . . 59 ALA C . 18288 1 362 . 1 1 59 59 ALA CA C 13 54.6400 0.6 . 1 . 12196 . . 59 ALA CA . 18288 1 363 . 1 1 59 59 ALA CB C 13 18.3590 0.6 . 1 . 12208 . . 59 ALA CB . 18288 1 364 . 1 1 59 59 ALA N N 15 121.6430 0.2 . 1 . 9820 . . 59 ALA N . 18288 1 365 . 1 1 60 60 ASN H H 1 8.0670 0.05 . 1 . 12179 . . 60 ASN HN . 18288 1 366 . 1 1 60 60 ASN HA H 1 4.8160 0.05 . 1 . . . . 60 ASN HA . 18288 1 367 . 1 1 60 60 ASN HB2 H 1 2.8930 0.05 . 2 . . . . 60 ASN HB1 . 18288 1 368 . 1 1 60 60 ASN C C 13 176.4850 0.6 . 1 . 12184 . . 60 ASN C . 18288 1 369 . 1 1 60 60 ASN CA C 13 54.8900 0.6 . 1 . 12154 . . 60 ASN CA . 18288 1 370 . 1 1 60 60 ASN CB C 13 39.3130 0.6 . 1 . 12205 . . 60 ASN CB . 18288 1 371 . 1 1 60 60 ASN N N 15 116.2810 0.2 . 1 . 12180 . . 60 ASN N . 18288 1 372 . 1 1 61 61 ALA H H 1 8.2880 0.05 . 1 . 12131 . . 61 ALA HN . 18288 1 373 . 1 1 61 61 ALA HA H 1 4.2360 0.05 . 1 . . . . 61 ALA HA . 18288 1 374 . 1 1 61 61 ALA HB1 H 1 1.6220 0.05 . 1 . . . . 61 ALA HB1 . 18288 1 375 . 1 1 61 61 ALA HB2 H 1 1.6220 0.05 . 1 . . . . 61 ALA HB1 . 18288 1 376 . 1 1 61 61 ALA HB3 H 1 1.6220 0.05 . 1 . . . . 61 ALA HB1 . 18288 1 377 . 1 1 61 61 ALA C C 13 178.5540 0.6 . 1 . 12133 . . 61 ALA C . 18288 1 378 . 1 1 61 61 ALA CA C 13 54.9420 0.6 . 1 . 12142 . . 61 ALA CA . 18288 1 379 . 1 1 61 61 ALA CB C 13 18.4010 0.6 . 1 . 9710 . . 61 ALA CB . 18288 1 380 . 1 1 61 61 ALA N N 15 123.4270 0.2 . 1 . 12132 . . 61 ALA N . 18288 1 381 . 1 1 62 62 SER H H 1 8.2700 0.05 . 1 . 10407 . . 62 SER HN . 18288 1 382 . 1 1 62 62 SER HA H 1 4.3140 0.05 . 1 . . . . 62 SER HA . 18288 1 383 . 1 1 62 62 SER HB2 H 1 4.0910 0.05 . 2 . . . . 62 SER HB1 . 18288 1 384 . 1 1 62 62 SER C C 13 176.8150 0.6 . 1 . 10496 . . 62 SER C . 18288 1 385 . 1 1 62 62 SER CA C 13 61.4650 0.6 . 1 . 7673 . . 62 SER CA . 18288 1 386 . 1 1 62 62 SER CB C 13 63.1640 0.6 . 1 . 11253 . . 62 SER CB . 18288 1 387 . 1 1 62 62 SER N N 15 112.7860 0.2 . 1 . 10408 . . 62 SER N . 18288 1 388 . 1 1 63 63 GLN H H 1 8.0520 0.05 . 1 . 10014 . . 63 GLN HN . 18288 1 389 . 1 1 63 63 GLN HA H 1 4.3430 0.05 . 1 . . . . 63 GLN HA . 18288 1 390 . 1 1 63 63 GLN HB2 H 1 2.2780 0.05 . 2 . . . . 63 GLN HB1 . 18288 1 391 . 1 1 63 63 GLN C C 13 177.7190 0.6 . 1 . 8966 . . 63 GLN C . 18288 1 392 . 1 1 63 63 GLN CA C 13 57.9470 0.6 . 1 . 9824 . . 63 GLN CA . 18288 1 393 . 1 1 63 63 GLN CB C 13 28.5860 0.6 . 1 . 10259 . . 63 GLN CB . 18288 1 394 . 1 1 63 63 GLN N N 15 121.3170 0.2 . 1 . 10015 . . 63 GLN N . 18288 1 395 . 1 1 64 64 LEU H H 1 7.8700 0.05 . 1 . 8964 . . 64 LEU HN . 18288 1 396 . 1 1 64 64 LEU HA H 1 4.2140 0.05 . 1 . . . . 64 LEU HA . 18288 1 397 . 1 1 64 64 LEU HB2 H 1 1.9020 0.05 . 2 . . . . 64 LEU HB1 . 18288 1 398 . 1 1 64 64 LEU C C 13 178.1540 0.6 . 1 . 11814 . . 64 LEU C . 18288 1 399 . 1 1 64 64 LEU CA C 13 57.4760 0.6 . 1 . 9338 . . 64 LEU CA . 18288 1 400 . 1 1 64 64 LEU CB C 13 41.7550 0.6 . 1 . 10010 . . 64 LEU CB . 18288 1 401 . 1 1 64 64 LEU N N 15 119.5960 0.2 . 1 . 8965 . . 64 LEU N . 18288 1 402 . 1 1 65 65 LYS H H 1 8.0260 0.05 . 1 . 8787 . . 65 LYS HN . 18288 1 403 . 1 1 65 65 LYS HA H 1 3.9370 0.05 . 1 . . . . 65 LYS HA . 18288 1 404 . 1 1 65 65 LYS HB2 H 1 2.0440 0.05 . 2 . . . . 65 LYS HB1 . 18288 1 405 . 1 1 65 65 LYS C C 13 177.4810 0.6 . 1 . 9032 . . 65 LYS C . 18288 1 406 . 1 1 65 65 LYS CA C 13 59.7500 0.6 . 1 . 8033 . . 65 LYS CA . 18288 1 407 . 1 1 65 65 LYS CB C 13 32.3270 0.6 . 1 . 10337 . . 65 LYS CB . 18288 1 408 . 1 1 65 65 LYS N N 15 118.1230 0.2 . 1 . 8788 . . 65 LYS N . 18288 1 409 . 1 1 66 66 ALA H H 1 7.5700 0.05 . 1 . 10635 . . 66 ALA HN . 18288 1 410 . 1 1 66 66 ALA HA H 1 4.2990 0.05 . 1 . . . . 66 ALA HA . 18288 1 411 . 1 1 66 66 ALA HB1 H 1 1.5800 0.05 . 1 . . . . 66 ALA HB1 . 18288 1 412 . 1 1 66 66 ALA HB2 H 1 1.5800 0.05 . 1 . . . . 66 ALA HB1 . 18288 1 413 . 1 1 66 66 ALA HB3 H 1 1.5800 0.05 . 1 . . . . 66 ALA HB1 . 18288 1 414 . 1 1 66 66 ALA C C 13 179.9550 0.6 . 1 . 9014 . . 66 ALA C . 18288 1 415 . 1 1 66 66 ALA CA C 13 54.5750 0.6 . 1 . 11818 . . 66 ALA CA . 18288 1 416 . 1 1 66 66 ALA CB C 13 18.2840 0.6 . 1 . 11819 . . 66 ALA CB . 18288 1 417 . 1 1 66 66 ALA N N 15 119.1100 0.2 . 1 . 10636 . . 66 ALA N . 18288 1 418 . 1 1 67 67 VAL H H 1 7.6440 0.05 . 1 . 10623 . . 67 VAL HN . 18288 1 419 . 1 1 67 67 VAL HA H 1 3.8760 0.05 . 1 . . . . 67 VAL HA . 18288 1 420 . 1 1 67 67 VAL HB H 1 2.3930 0.05 . 1 . . . . 67 VAL HB . 18288 1 421 . 1 1 67 67 VAL C C 13 178.0840 0.6 . 1 . 11971 . . 67 VAL C . 18288 1 422 . 1 1 67 67 VAL CA C 13 65.6100 0.6 . 1 . 11821 . . 67 VAL CA . 18288 1 423 . 1 1 67 67 VAL CB C 13 31.8370 0.6 . 1 . 10343 . . 67 VAL CB . 18288 1 424 . 1 1 67 67 VAL N N 15 117.1250 0.2 . 1 . 10624 . . 67 VAL N . 18288 1 425 . 1 1 68 68 VAL H H 1 7.7560 0.05 . 1 . 9021 . . 68 VAL HN . 18288 1 426 . 1 1 68 68 VAL HA H 1 3.8570 0.05 . 1 . . . . 68 VAL HA . 18288 1 427 . 1 1 68 68 VAL HB H 1 2.2930 0.05 . 1 . . . . 68 VAL HB . 18288 1 428 . 1 1 68 68 VAL C C 13 178.1100 0.6 . 1 . 11255 . . 68 VAL C . 18288 1 429 . 1 1 68 68 VAL CA C 13 65.4030 0.6 . 1 . 9731 . . 68 VAL CA . 18288 1 430 . 1 1 68 68 VAL CB C 13 31.6640 0.6 . 1 . 9227 . . 68 VAL CB . 18288 1 431 . 1 1 68 68 VAL N N 15 117.9120 0.2 . 1 . 9022 . . 68 VAL N . 18288 1 432 . 1 1 69 69 GLU H H 1 8.1640 0.05 . 1 . 8778 . . 69 GLU HN . 18288 1 433 . 1 1 69 69 GLU HA H 1 4.1780 0.05 . 1 . . . . 69 GLU HA . 18288 1 434 . 1 1 69 69 GLU HB2 H 1 2.1620 0.05 . 2 . . . . 69 GLU HB1 . 18288 1 435 . 1 1 69 69 GLU C C 13 177.6830 0.6 . 1 . 11323 . . 69 GLU C . 18288 1 436 . 1 1 69 69 GLU CA C 13 58.4890 0.6 . 1 . 8321 . . 69 GLU CA . 18288 1 437 . 1 1 69 69 GLU CB C 13 29.4680 0.6 . 1 . 11860 . . 69 GLU CB . 18288 1 438 . 1 1 69 69 GLU N N 15 119.1830 0.2 . 1 . 8779 . . 69 GLU N . 18288 1 439 . 1 1 70 70 GLN H H 1 7.7360 0.05 . 1 . 10632 . . 70 GLN HN . 18288 1 440 . 1 1 70 70 GLN HA H 1 4.4630 0.05 . 1 . . . . 70 GLN HA . 18288 1 441 . 1 1 70 70 GLN HB2 H 1 2.3460 0.05 . 2 . . . . 70 GLN HB1 . 18288 1 442 . 1 1 70 70 GLN C C 13 176.4400 0.6 . 1 . 9047 . . 70 GLN C . 18288 1 443 . 1 1 70 70 GLN CA C 13 55.9960 0.6 . 1 . 9413 . . 70 GLN CA . 18288 1 444 . 1 1 70 70 GLN CB C 13 29.3210 0.6 . 1 . 11983 . . 70 GLN CB . 18288 1 445 . 1 1 70 70 GLN N N 15 115.8620 0.2 . 1 . 10633 . . 70 GLN N . 18288 1 446 . 1 1 71 71 GLY H H 1 7.8800 0.05 . 1 . 8976 . . 71 GLY HN . 18288 1 447 . 1 1 71 71 GLY HA2 H 1 4.5350 0.05 . 2 . . . . 71 GLY HA1 . 18288 1 448 . 1 1 71 71 GLY C C 13 171.8760 0.6 . 1 . 9011 . . 71 GLY C . 18288 1 449 . 1 1 71 71 GLY CA C 13 45.7430 0.6 . 1 . 10190 . . 71 GLY CA . 18288 1 450 . 1 1 71 71 GLY N N 15 108.5380 0.2 . 1 . 8977 . . 71 GLY N . 18288 1 451 . 1 1 72 72 PRO HA H 1 4.4800 0.05 . 1 . . . . 72 PRO HA . 18288 1 452 . 1 1 72 72 PRO HB2 H 1 2.2070 0.05 . 2 . . . . 72 PRO HB1 . 18288 1 453 . 1 1 72 72 PRO HG2 H 1 1.7820 0.05 . 2 . . . . 72 PRO HG1 . 18288 1 454 . 1 1 72 72 PRO C C 13 176.8730 0.6 . 1 . 8816 . . 72 PRO C . 18288 1 455 . 1 1 72 72 PRO CA C 13 63.4450 0.6 . 1 . 9251 . . 72 PRO CA . 18288 1 456 . 1 1 72 72 PRO CB C 13 32.0680 0.6 . 1 . 9257 . . 72 PRO CB . 18288 1 457 . 1 1 73 73 SER H H 1 8.1350 0.05 . 1 . 9762 . . 73 SER HN . 18288 1 458 . 1 1 73 73 SER HA H 1 4.5610 0.05 . 1 . . . . 73 SER HA . 18288 1 459 . 1 1 73 73 SER HB2 H 1 4.0320 0.05 . 2 . . . . 73 SER HB1 . 18288 1 460 . 1 1 73 73 SER C C 13 175.1930 0.6 . 1 . 10981 . . 73 SER C . 18288 1 461 . 1 1 73 73 SER CA C 13 58.9480 0.6 . 1 . 7787 . . 73 SER CA . 18288 1 462 . 1 1 73 73 SER CB C 13 63.4180 0.6 . 1 . 9764 . . 73 SER CB . 18288 1 463 . 1 1 73 73 SER N N 15 114.2260 0.2 . 1 . 9763 . . 73 SER N . 18288 1 464 . 1 1 74 74 PHE H H 1 8.2030 0.05 . 1 . 10539 . . 74 PHE HN . 18288 1 465 . 1 1 74 74 PHE HA H 1 4.5510 0.05 . 1 . . . . 74 PHE HA . 18288 1 466 . 1 1 74 74 PHE HB2 H 1 3.2390 0.05 . 2 . . . . 74 PHE HB1 . 18288 1 467 . 1 1 74 74 PHE C C 13 176.4640 0.6 . 1 . 10984 . . 74 PHE C . 18288 1 468 . 1 1 74 74 PHE CA C 13 60.0940 0.6 . 1 . 9782 . . 74 PHE CA . 18288 1 469 . 1 1 74 74 PHE CB C 13 39.1390 0.6 . 1 . 10983 . . 74 PHE CB . 18288 1 470 . 1 1 74 74 PHE N N 15 121.5240 0.2 . 1 . 10540 . . 74 PHE N . 18288 1 471 . 1 1 75 75 ALA H H 1 8.0680 0.05 . 1 . 8829 . . 75 ALA HN . 18288 1 472 . 1 1 75 75 ALA HA H 1 4.1390 0.05 . 1 . . . . 75 ALA HA . 18288 1 473 . 1 1 75 75 ALA HB1 H 1 1.4760 0.05 . 1 . . . . 75 ALA HB1 . 18288 1 474 . 1 1 75 75 ALA HB2 H 1 1.4760 0.05 . 1 . . . . 75 ALA HB1 . 18288 1 475 . 1 1 75 75 ALA HB3 H 1 1.4760 0.05 . 1 . . . . 75 ALA HB1 . 18288 1 476 . 1 1 75 75 ALA C C 13 178.4890 0.6 . 1 . 13070 . . 75 ALA C . 18288 1 477 . 1 1 75 75 ALA CA C 13 54.5090 0.6 . 1 . 10316 . . 75 ALA CA . 18288 1 478 . 1 1 75 75 ALA CB C 13 18.5230 0.6 . 1 . 9488 . . 75 ALA CB . 18288 1 479 . 1 1 75 75 ALA N N 15 120.3670 0.2 . 1 . 8830 . . 75 ALA N . 18288 1 480 . 1 1 76 76 PHE H H 1 7.6830 0.05 . 1 . 9018 . . 76 PHE HN . 18288 1 481 . 1 1 76 76 PHE HA H 1 4.3610 0.05 . 1 . . . . 76 PHE HA . 18288 1 482 . 1 1 76 76 PHE HB2 H 1 3.1330 0.05 . 2 . . . . 76 PHE HB1 . 18288 1 483 . 1 1 76 76 PHE C C 13 175.9730 0.6 . 1 . 11888 . . 76 PHE C . 18288 1 484 . 1 1 76 76 PHE CA C 13 59.4380 0.6 . 1 . 10283 . . 76 PHE CA . 18288 1 485 . 1 1 76 76 PHE CB C 13 39.4010 0.6 . 1 . 11887 . . 76 PHE CB . 18288 1 486 . 1 1 76 76 PHE N N 15 116.0450 0.2 . 1 . 9019 . . 76 PHE N . 18288 1 487 . 1 1 77 77 TYR H H 1 7.7090 0.05 . 1 . 10329 . . 77 TYR HN . 18288 1 488 . 1 1 77 77 TYR HA H 1 4.3480 0.05 . 1 . . . . 77 TYR HA . 18288 1 489 . 1 1 77 77 TYR HB2 H 1 3.1380 0.05 . 2 . . . . 77 TYR HB1 . 18288 1 490 . 1 1 77 77 TYR C C 13 176.7220 0.6 . 1 . 11719 . . 77 TYR C . 18288 1 491 . 1 1 77 77 TYR CA C 13 60.2860 0.6 . 1 . 10280 . . 77 TYR CA . 18288 1 492 . 1 1 77 77 TYR CB C 13 39.3130 0.6 . 1 . 11404 . . 77 TYR CB . 18288 1 493 . 1 1 77 77 TYR N N 15 115.8270 0.2 . 1 . 10330 . . 77 TYR N . 18288 1 494 . 1 1 78 78 VAL H H 1 7.9020 0.05 . 1 . 10593 . . 78 VAL HN . 18288 1 495 . 1 1 78 78 VAL HA H 1 3.8340 0.05 . 1 . . . . 78 VAL HA . 18288 1 496 . 1 1 78 78 VAL CA C 13 68.0060 0.6 . 1 . 12514 . . 78 VAL CA . 18288 1 497 . 1 1 78 78 VAL N N 15 119.1540 0.2 . 1 . 10594 . . 78 VAL N . 18288 1 498 . 1 1 79 79 PRO HA H 1 4.3510 0.05 . 1 . . . . 79 PRO HA . 18288 1 499 . 1 1 79 79 PRO C C 13 178.6050 0.6 . 1 . 12826 . . 79 PRO C . 18288 1 500 . 1 1 79 79 PRO CA C 13 65.4750 0.6 . 1 . 12841 . . 79 PRO CA . 18288 1 501 . 1 1 79 79 PRO CB C 13 30.9570 0.6 . 1 . 12844 . . 79 PRO CB . 18288 1 502 . 1 1 80 80 LEU H H 1 7.0270 0.05 . 1 . 12824 . . 80 LEU HN . 18288 1 503 . 1 1 80 80 LEU HA H 1 4.2470 0.05 . 1 . . . . 80 LEU HA . 18288 1 504 . 1 1 80 80 LEU HB2 H 1 1.9820 0.05 . 2 . . . . 80 LEU HB1 . 18288 1 505 . 1 1 80 80 LEU C C 13 178.8080 0.6 . 1 . 8747 . . 80 LEU C . 18288 1 506 . 1 1 80 80 LEU CA C 13 57.6300 0.6 . 1 . 12847 . . 80 LEU CA . 18288 1 507 . 1 1 80 80 LEU CB C 13 41.8890 0.6 . 1 . 12853 . . 80 LEU CB . 18288 1 508 . 1 1 80 80 LEU N N 15 117.0930 0.2 . 1 . 12825 . . 80 LEU N . 18288 1 509 . 1 1 81 81 VAL H H 1 8.0420 0.05 . 1 . 10461 . . 81 VAL HN . 18288 1 510 . 1 1 81 81 VAL HA H 1 3.8530 0.05 . 1 . . . . 81 VAL HA . 18288 1 511 . 1 1 81 81 VAL HB H 1 2.3400 0.05 . 1 . . . . 81 VAL HB . 18288 1 512 . 1 1 81 81 VAL C C 13 177.9260 0.6 . 1 . 8762 . . 81 VAL C . 18288 1 513 . 1 1 81 81 VAL CA C 13 65.9150 0.6 . 1 . 9734 . . 81 VAL CA . 18288 1 514 . 1 1 81 81 VAL CB C 13 31.7450 0.6 . 1 . 12625 . . 81 VAL CB . 18288 1 515 . 1 1 81 81 VAL N N 15 119.1490 0.2 . 1 . 10462 . . 81 VAL N . 18288 1 516 . 1 1 82 82 LEU H H 1 8.0510 0.05 . 1 . 12605 . . 82 LEU HN . 18288 1 517 . 1 1 82 82 LEU HA H 1 4.1440 0.05 . 1 . . . . 82 LEU HA . 18288 1 518 . 1 1 82 82 LEU HB2 H 1 1.8790 0.05 . 2 . . . . 82 LEU HB1 . 18288 1 519 . 1 1 82 82 LEU C C 13 178.8110 0.6 . 1 . 8954 . . 82 LEU C . 18288 1 520 . 1 1 82 82 LEU CA C 13 57.6330 0.6 . 1 . 8288 . . 82 LEU CA . 18288 1 521 . 1 1 82 82 LEU CB C 13 41.2620 0.6 . 1 . 9392 . . 82 LEU CB . 18288 1 522 . 1 1 82 82 LEU N N 15 119.0940 0.2 . 1 . 12606 . . 82 LEU N . 18288 1 523 . 1 1 83 83 GLU H H 1 7.9550 0.05 . 1 . 10578 . . 83 GLU HN . 18288 1 524 . 1 1 83 83 GLU HA H 1 4.1670 0.05 . 1 . . . . 83 GLU HA . 18288 1 525 . 1 1 83 83 GLU HB2 H 1 2.1140 0.05 . 2 . . . . 83 GLU HB1 . 18288 1 526 . 1 1 83 83 GLU C C 13 177.9340 0.6 . 1 . 8960 . . 83 GLU C . 18288 1 527 . 1 1 83 83 GLU CA C 13 58.6130 0.6 . 1 . 8273 . . 83 GLU CA . 18288 1 528 . 1 1 83 83 GLU CB C 13 29.5330 0.6 . 1 . 10250 . . 83 GLU CB . 18288 1 529 . 1 1 83 83 GLU N N 15 118.4220 0.2 . 1 . 10579 . . 83 GLU N . 18288 1 530 . 1 1 84 84 HIS H H 1 7.8920 0.05 . 1 . 10581 . . 84 HIS HN . 18288 1 531 . 1 1 84 84 HIS HA H 1 4.5010 0.05 . 1 . . . . 84 HIS HA . 18288 1 532 . 1 1 84 84 HIS HB2 H 1 3.3470 0.05 . 2 . . . . 84 HIS HB1 . 18288 1 533 . 1 1 84 84 HIS C C 13 175.9200 0.6 . 1 . 8864 . . 84 HIS C . 18288 1 534 . 1 1 84 84 HIS CA C 13 57.6820 0.6 . 1 . 11332 . . 84 HIS CA . 18288 1 535 . 1 1 84 84 HIS CB C 13 29.6280 0.6 . 1 . 10085 . . 84 HIS CB . 18288 1 536 . 1 1 84 84 HIS N N 15 116.6500 0.2 . 1 . 10582 . . 84 HIS N . 18288 1 537 . 1 1 85 85 HIS H H 1 8.1630 0.05 . 1 . 9237 . . 85 HIS HN . 18288 1 538 . 1 1 85 85 HIS HA H 1 4.6330 0.05 . 1 . . . . 85 HIS HA . 18288 1 539 . 1 1 85 85 HIS HB2 H 1 3.1900 0.05 . 2 . . . . 85 HIS HB1 . 18288 1 540 . 1 1 85 85 HIS C C 13 175.3300 0.6 . 1 . 8885 . . 85 HIS C . 18288 1 541 . 1 1 85 85 HIS CA C 13 57.5350 0.6 . 1 . 9155 . . 85 HIS CA . 18288 1 542 . 1 1 85 85 HIS CB C 13 29.5320 0.6 . 1 . 9707 . . 85 HIS CB . 18288 1 543 . 1 1 85 85 HIS N N 15 118.1250 0.2 . 1 . 9238 . . 85 HIS N . 18288 1 544 . 1 1 86 86 HIS H H 1 8.2330 0.05 . 1 . 8706 . . 86 HIS HN . 18288 1 545 . 1 1 86 86 HIS HA H 1 4.5990 0.05 . 1 . . . . 86 HIS HA . 18288 1 546 . 1 1 86 86 HIS HB2 H 1 3.1950 0.05 . 2 . . . . 86 HIS HB1 . 18288 1 547 . 1 1 86 86 HIS C C 13 175.1700 0.6 . 1 . 11811 . . 86 HIS C . 18288 1 548 . 1 1 86 86 HIS CA C 13 56.3490 0.6 . 1 . 9590 . . 86 HIS CA . 18288 1 549 . 1 1 86 86 HIS CB C 13 29.3820 0.6 . 1 . 11338 . . 86 HIS CB . 18288 1 550 . 1 1 86 86 HIS N N 15 118.2780 0.2 . 1 . 8707 . . 86 HIS N . 18288 1 551 . 1 1 87 87 HIS H H 1 8.1370 0.05 . 1 . 8898 . . 87 HIS HN . 18288 1 552 . 1 1 87 87 HIS C C 13 174.7990 0.6 . 1 . 8900 . . 87 HIS C . 18288 1 553 . 1 1 87 87 HIS CA C 13 56.3080 0.6 . 1 . 10944 . . 87 HIS CA . 18288 1 554 . 1 1 87 87 HIS N N 15 118.1030 0.2 . 1 . 8899 . . 87 HIS N . 18288 1 stop_ save_