data_18680 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18680 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for cold shock protein, LmCsp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-27 _Entry.Accession_date 2012-08-27 _Entry.Last_release_date 2013-08-05 _Entry.Original_release_date 2013-08-05 _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 Juho Lee . . . 18680 2 Ki-Woong Jeong . . . 18680 3 Yangmee Kim . . . 18680 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18680 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Nucleic Acids' . 18680 Protein . 18680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 18680 '15N chemical shifts' 72 18680 '1H chemical shifts' 393 18680 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 . . 2013-08-05 2012-08-27 original author . 18680 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18679 'cold shock protein, LmCsp with dT7' 18680 PDB 2LXK 'BMRB Entry Tracking System' 18680 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18680 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23506337 _Citation.Full_citation . _Citation.Title 'Structural and Dynamic Features of Cold-Shock Proteins of Listeriamonocytogenes, a Psychrophilic Bacterium' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 14 _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 2492 _Citation.Page_last 2504 _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 Juho Lee . . . 18680 1 2 Ki-Woong Jeong . . . 18680 1 3 Bonghwan Jin . . . 18680 1 4 Kyoung-Seok Ryu . . . 18680 1 5 Eun-Hee Kim . . . 18680 1 6 Joong-Hoon Ahn . . . 18680 1 7 Yangmee Kim . . . 18680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18680 _Assembly.ID 1 _Assembly.Name LmCsp _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 . _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 LmCsp 1 $LmCsp A . yes native no no . . . 18680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LmCsp _Entity.Sf_category entity _Entity.Sf_framecode LmCsp _Entity.Entry_ID 18680 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LmCsp _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEQGTVKWFNAEKGFGFIER ENGDDVFVHFSAIQGDGFKS LDEGQAVTFDVEEGQRGPQA ANVQKA ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7272.949 _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 BMRB 18679 . LmCsp_dT7 . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 2 no PDB 2LXJ . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Lmcsp With Dt7" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 3 no PDB 2LXK . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Lmcsp" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 4 no EMBL CAA62903 . "CspA protein [Listeria monocytogenes]" . . . . . 100.00 68 100.00 100.00 3.47e-38 . . . . 18680 1 5 no EMBL CAC20630 . "cold shock protein L [Listeria monocytogenes]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 6 no EMBL CAC96632 . "cspL [Listeria innocua Clip11262]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 7 no EMBL CAC99442 . "cspL [Listeria monocytogenes EGD-e]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 8 no EMBL CAK20797 . "cold shock protein [Listeria welshimeri serovar 6b str. SLCC5334]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 9 no GB AAC80246 . "major cold-shock protein, partial [Listeria innocua]" . . . . . 68.18 45 100.00 100.00 2.14e-21 . . . . 18680 1 10 no GB AAT04156 . "cold-shock domain family protein [Listeria monocytogenes serotype 4b str. F2365]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 11 no GB ACK39554 . "conserved domain protein [Listeria monocytogenes HCC23]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 12 no GB ADB68252 . "hypothetical protein LM5578_1503 [Listeria monocytogenes 08-5578]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 13 no GB ADB71297 . "hypothetical protein LM5923_1456 [Listeria monocytogenes 08-5923]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 14 no REF NP_464889 . "cold-shock protein [Listeria monocytogenes EGD-e]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 15 no REF WP_003719639 . "MULTISPECIES: cold-shock protein CspA [Listeria]" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 16 no REF WP_003756020 . "cold-shock protein [Listeria grayi]" . . . . . 98.48 66 96.92 98.46 3.31e-36 . . . . 18680 1 17 no REF WP_012985572 . "MULTISPECIES: cold-shock protein CspA [Listeria]" . . . . . 100.00 66 98.48 100.00 1.48e-37 . . . . 18680 1 18 no SP P0A355 . "RecName: Full=Cold shock-like protein CspLA; Short=CspL" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 19 no SP P0A356 . "RecName: Full=Cold shock-like protein CspLA; Short=CspL" . . . . . 100.00 66 100.00 100.00 4.77e-38 . . . . 18680 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 18680 1 2 2 GLU . 18680 1 3 3 GLN . 18680 1 4 4 GLY . 18680 1 5 5 THR . 18680 1 6 6 VAL . 18680 1 7 7 LYS . 18680 1 8 8 TRP . 18680 1 9 9 PHE . 18680 1 10 10 ASN . 18680 1 11 11 ALA . 18680 1 12 12 GLU . 18680 1 13 13 LYS . 18680 1 14 14 GLY . 18680 1 15 15 PHE . 18680 1 16 16 GLY . 18680 1 17 17 PHE . 18680 1 18 18 ILE . 18680 1 19 19 GLU . 18680 1 20 20 ARG . 18680 1 21 21 GLU . 18680 1 22 22 ASN . 18680 1 23 23 GLY . 18680 1 24 24 ASP . 18680 1 25 25 ASP . 18680 1 26 26 VAL . 18680 1 27 27 PHE . 18680 1 28 28 VAL . 18680 1 29 29 HIS . 18680 1 30 30 PHE . 18680 1 31 31 SER . 18680 1 32 32 ALA . 18680 1 33 33 ILE . 18680 1 34 34 GLN . 18680 1 35 35 GLY . 18680 1 36 36 ASP . 18680 1 37 37 GLY . 18680 1 38 38 PHE . 18680 1 39 39 LYS . 18680 1 40 40 SER . 18680 1 41 41 LEU . 18680 1 42 42 ASP . 18680 1 43 43 GLU . 18680 1 44 44 GLY . 18680 1 45 45 GLN . 18680 1 46 46 ALA . 18680 1 47 47 VAL . 18680 1 48 48 THR . 18680 1 49 49 PHE . 18680 1 50 50 ASP . 18680 1 51 51 VAL . 18680 1 52 52 GLU . 18680 1 53 53 GLU . 18680 1 54 54 GLY . 18680 1 55 55 GLN . 18680 1 56 56 ARG . 18680 1 57 57 GLY . 18680 1 58 58 PRO . 18680 1 59 59 GLN . 18680 1 60 60 ALA . 18680 1 61 61 ALA . 18680 1 62 62 ASN . 18680 1 63 63 VAL . 18680 1 64 64 GLN . 18680 1 65 65 LYS . 18680 1 66 66 ALA . 18680 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 18680 1 . GLU 2 2 18680 1 . GLN 3 3 18680 1 . GLY 4 4 18680 1 . THR 5 5 18680 1 . VAL 6 6 18680 1 . LYS 7 7 18680 1 . TRP 8 8 18680 1 . PHE 9 9 18680 1 . ASN 10 10 18680 1 . ALA 11 11 18680 1 . GLU 12 12 18680 1 . LYS 13 13 18680 1 . GLY 14 14 18680 1 . PHE 15 15 18680 1 . GLY 16 16 18680 1 . PHE 17 17 18680 1 . ILE 18 18 18680 1 . GLU 19 19 18680 1 . ARG 20 20 18680 1 . GLU 21 21 18680 1 . ASN 22 22 18680 1 . GLY 23 23 18680 1 . ASP 24 24 18680 1 . ASP 25 25 18680 1 . VAL 26 26 18680 1 . PHE 27 27 18680 1 . VAL 28 28 18680 1 . HIS 29 29 18680 1 . PHE 30 30 18680 1 . SER 31 31 18680 1 . ALA 32 32 18680 1 . ILE 33 33 18680 1 . GLN 34 34 18680 1 . GLY 35 35 18680 1 . ASP 36 36 18680 1 . GLY 37 37 18680 1 . PHE 38 38 18680 1 . LYS 39 39 18680 1 . SER 40 40 18680 1 . LEU 41 41 18680 1 . ASP 42 42 18680 1 . GLU 43 43 18680 1 . GLY 44 44 18680 1 . GLN 45 45 18680 1 . ALA 46 46 18680 1 . VAL 47 47 18680 1 . THR 48 48 18680 1 . PHE 49 49 18680 1 . ASP 50 50 18680 1 . VAL 51 51 18680 1 . GLU 52 52 18680 1 . GLU 53 53 18680 1 . GLY 54 54 18680 1 . GLN 55 55 18680 1 . ARG 56 56 18680 1 . GLY 57 57 18680 1 . PRO 58 58 18680 1 . GLN 59 59 18680 1 . ALA 60 60 18680 1 . ALA 61 61 18680 1 . ASN 62 62 18680 1 . VAL 63 63 18680 1 . GLN 64 64 18680 1 . LYS 65 65 18680 1 . ALA 66 66 18680 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 18680 _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 $LmCsp . 1639 organism . 'Listeria monocytogenes' Firmicutes . . Bacteria . Listeria monocytogenes . . . . . . . . . . . . . . . . . . . . . 18680 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 18680 _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 $LmCsp . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-11a . . . . . . 18680 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18680 _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 LmCsp '[U-13C; U-15N]' . . 1 $LmCsp . . 0.8 . . mM . . . . 18680 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18680 1 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 18680 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18680 1 5 DSS 'natural abundance' . . . . . . 0.004 . . v/v . . . . 18680 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18680 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18680 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 18680 _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 6 . pH 18680 1 pressure 1 . atm 18680 1 temperature 298 . K 18680 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18680 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18680 1 'Guntert, Mumenthaler and Wuthrich' . . 18680 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 18680 1 refinement 18680 1 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 18680 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18680 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18680 _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 . 500 . . . 18680 1 2 spectrometer_2 Bruker Avance . 800 . . . 18680 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 18680 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 1 9 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18680 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 18680 _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 . . . . . . . . . 18680 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18680 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18680 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 18680 _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 '3D CBCA(CO)NH' . . . 18680 1 2 '3D HNCO' . . . 18680 1 3 '3D HNCACB' . . . 18680 1 4 '3D HBHA(CO)NH' . . . 18680 1 5 '3D HCCH-TOCSY' . . . 18680 1 6 '3D HNHA' . . . 18680 1 9 '3D HN(CO)CA' . . . 18680 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU HA H 1 4.384 0.008 . 1 . . . A 2 GLU HA . 18680 1 2 . 1 1 2 2 GLU HB2 H 1 2.025 0.000 . 1 . . . A 2 GLU HB2 . 18680 1 3 . 1 1 2 2 GLU HB3 H 1 2.025 0.000 . 1 . . . A 2 GLU HB3 . 18680 1 4 . 1 1 2 2 GLU HG2 H 1 2.018 0.000 . 1 . . . A 2 GLU HG2 . 18680 1 5 . 1 1 2 2 GLU HG3 H 1 2.151 0.001 . 1 . . . A 2 GLU HG3 . 18680 1 6 . 1 1 2 2 GLU C C 13 174.000 0.000 . 1 . . . A 2 GLU C . 18680 1 7 . 1 1 2 2 GLU CB C 13 26.750 0.000 . 1 . . . A 2 GLU CB . 18680 1 8 . 1 1 2 2 GLU CG C 13 33.240 0.000 . 1 . . . A 2 GLU CG . 18680 1 9 . 1 1 3 3 GLN H H 1 8.207 0.009 . 1 . . . A 3 GLN H . 18680 1 10 . 1 1 3 3 GLN HA H 1 5.164 0.003 . 1 . . . A 3 GLN HA . 18680 1 11 . 1 1 3 3 GLN HB2 H 1 2.157 0.004 . 1 . . . A 3 GLN HB2 . 18680 1 12 . 1 1 3 3 GLN HB3 H 1 2.012 0.005 . 1 . . . A 3 GLN HB3 . 18680 1 13 . 1 1 3 3 GLN HG2 H 1 2.333 0.006 . 1 . . . A 3 GLN HG2 . 18680 1 14 . 1 1 3 3 GLN HG3 H 1 2.333 0.006 . 1 . . . A 3 GLN HG3 . 18680 1 15 . 1 1 3 3 GLN HE21 H 1 7.481 0.002 . 1 . . . A 3 GLN HE21 . 18680 1 16 . 1 1 3 3 GLN HE22 H 1 6.745 0.004 . 1 . . . A 3 GLN HE22 . 18680 1 17 . 1 1 3 3 GLN C C 13 175.957 0.000 . 1 . . . A 3 GLN C . 18680 1 18 . 1 1 3 3 GLN CA C 13 54.114 0.050 . 1 . . . A 3 GLN CA . 18680 1 19 . 1 1 3 3 GLN CB C 13 31.857 0.119 . 1 . . . A 3 GLN CB . 18680 1 20 . 1 1 3 3 GLN CG C 13 33.866 0.056 . 1 . . . A 3 GLN CG . 18680 1 21 . 1 1 3 3 GLN N N 15 116.986 0.002 . 1 . . . A 3 GLN N . 18680 1 22 . 1 1 3 3 GLN NE2 N 15 111.536 0.031 . 1 . . . A 3 GLN NE2 . 18680 1 23 . 1 1 4 4 GLY H H 1 8.672 0.005 . 1 . . . A 4 GLY H . 18680 1 24 . 1 1 4 4 GLY HA2 H 1 4.691 0.005 . 1 . . . A 4 GLY HA2 . 18680 1 25 . 1 1 4 4 GLY HA3 H 1 4.691 0.005 . 1 . . . A 4 GLY HA3 . 18680 1 26 . 1 1 4 4 GLY C C 13 172.211 0.000 . 1 . . . A 4 GLY C . 18680 1 27 . 1 1 4 4 GLY CA C 13 45.669 0.000 . 1 . . . A 4 GLY CA . 18680 1 28 . 1 1 4 4 GLY N N 15 108.379 0.039 . 1 . . . A 4 GLY N . 18680 1 29 . 1 1 5 5 THR H H 1 8.544 0.003 . 1 . . . A 5 THR H . 18680 1 30 . 1 1 5 5 THR HA H 1 5.236 0.005 . 1 . . . A 5 THR HA . 18680 1 31 . 1 1 5 5 THR HB H 1 3.752 0.000 . 1 . . . A 5 THR HB . 18680 1 32 . 1 1 5 5 THR HG21 H 1 1.072 0.003 . 1 . . . A 5 THR HG1 . 18680 1 33 . 1 1 5 5 THR HG22 H 1 1.072 0.003 . 1 . . . A 5 THR HG1 . 18680 1 34 . 1 1 5 5 THR HG23 H 1 1.072 0.003 . 1 . . . A 5 THR HG1 . 18680 1 35 . 1 1 5 5 THR C C 13 174.086 0.000 . 1 . . . A 5 THR C . 18680 1 36 . 1 1 5 5 THR CA C 13 59.981 0.057 . 1 . . . A 5 THR CA . 18680 1 37 . 1 1 5 5 THR CB C 13 71.675 0.000 . 1 . . . A 5 THR CB . 18680 1 38 . 1 1 5 5 THR N N 15 114.215 0.011 . 1 . . . A 5 THR N . 18680 1 39 . 1 1 6 6 VAL H H 1 8.859 0.003 . 1 . . . A 6 VAL H . 18680 1 40 . 1 1 6 6 VAL HA H 1 3.553 0.006 . 1 . . . A 6 VAL HA . 18680 1 41 . 1 1 6 6 VAL HB H 1 2.371 0.004 . 1 . . . A 6 VAL HB . 18680 1 42 . 1 1 6 6 VAL HG11 H 1 0.520 0.007 . 1 . . . A 6 VAL HG11 . 18680 1 43 . 1 1 6 6 VAL HG12 H 1 0.520 0.007 . 1 . . . A 6 VAL HG12 . 18680 1 44 . 1 1 6 6 VAL HG13 H 1 0.520 0.007 . 1 . . . A 6 VAL HG13 . 18680 1 45 . 1 1 6 6 VAL HG21 H 1 0.866 0.005 . 1 . . . A 6 VAL HG21 . 18680 1 46 . 1 1 6 6 VAL HG22 H 1 0.866 0.005 . 1 . . . A 6 VAL HG22 . 18680 1 47 . 1 1 6 6 VAL HG23 H 1 0.866 0.005 . 1 . . . A 6 VAL HG23 . 18680 1 48 . 1 1 6 6 VAL C C 13 175.510 0.000 . 1 . . . A 6 VAL C . 18680 1 49 . 1 1 6 6 VAL CA C 13 64.827 0.046 . 1 . . . A 6 VAL CA . 18680 1 50 . 1 1 6 6 VAL CB C 13 31.691 0.033 . 1 . . . A 6 VAL CB . 18680 1 51 . 1 1 6 6 VAL CG1 C 13 21.380 0.109 . 1 . . . A 6 VAL CG1 . 18680 1 52 . 1 1 6 6 VAL CG2 C 13 24.255 0.027 . 1 . . . A 6 VAL CG2 . 18680 1 53 . 1 1 6 6 VAL N N 15 125.567 0.003 . 1 . . . A 6 VAL N . 18680 1 54 . 1 1 7 7 LYS H H 1 9.279 0.002 . 1 . . . A 7 LYS H . 18680 1 55 . 1 1 7 7 LYS HA H 1 4.285 0.005 . 1 . . . A 7 LYS HA . 18680 1 56 . 1 1 7 7 LYS HB2 H 1 1.644 0.006 . 1 . . . A 7 LYS HB2 . 18680 1 57 . 1 1 7 7 LYS HB3 H 1 1.773 0.003 . 1 . . . A 7 LYS HB3 . 18680 1 58 . 1 1 7 7 LYS HG2 H 1 1.571 0.009 . 1 . . . A 7 LYS HG2 . 18680 1 59 . 1 1 7 7 LYS HG3 H 1 1.615 0.001 . 1 . . . A 7 LYS HG3 . 18680 1 60 . 1 1 7 7 LYS HD2 H 1 1.982 0.004 . 1 . . . A 7 LYS HD2 . 18680 1 61 . 1 1 7 7 LYS HD3 H 1 2.143 0.007 . 1 . . . A 7 LYS HD3 . 18680 1 62 . 1 1 7 7 LYS HE2 H 1 3.034 0.010 . 1 . . . A 7 LYS HE2 . 18680 1 63 . 1 1 7 7 LYS HE3 H 1 3.034 0.010 . 1 . . . A 7 LYS HE3 . 18680 1 64 . 1 1 7 7 LYS HZ1 H 1 7.081 0.000 . 1 . . . A 7 LYS HZ1 . 18680 1 65 . 1 1 7 7 LYS HZ2 H 1 7.077 0.000 . 1 . . . A 7 LYS HZ2 . 18680 1 66 . 1 1 7 7 LYS HZ3 H 1 7.081 0.000 . 1 . . . A 7 LYS HZ3 . 18680 1 67 . 1 1 7 7 LYS C C 13 176.029 0.000 . 1 . . . A 7 LYS C . 18680 1 68 . 1 1 7 7 LYS CA C 13 58.549 0.000 . 1 . . . A 7 LYS CA . 18680 1 69 . 1 1 7 7 LYS CB C 13 34.865 0.167 . 1 . . . A 7 LYS CB . 18680 1 70 . 1 1 7 7 LYS CG C 13 25.116 0.028 . 1 . . . A 7 LYS CG . 18680 1 71 . 1 1 7 7 LYS CD C 13 29.318 0.000 . 1 . . . A 7 LYS CD . 18680 1 72 . 1 1 7 7 LYS CE C 13 41.629 0.074 . 1 . . . A 7 LYS CE . 18680 1 73 . 1 1 7 7 LYS N N 15 135.119 0.029 . 1 . . . A 7 LYS N . 18680 1 74 . 1 1 8 8 TRP H H 1 7.437 0.003 . 1 . . . A 8 TRP H . 18680 1 75 . 1 1 8 8 TRP HA H 1 4.615 0.012 . 1 . . . A 8 TRP HA . 18680 1 76 . 1 1 8 8 TRP HB2 H 1 3.359 0.014 . 1 . . . A 8 TRP HB2 . 18680 1 77 . 1 1 8 8 TRP HB3 H 1 3.511 0.021 . 1 . . . A 8 TRP HB3 . 18680 1 78 . 1 1 8 8 TRP HE1 H 1 10.448 0.004 . 1 . . . A 8 TRP HE1 . 18680 1 79 . 1 1 8 8 TRP C C 13 173.607 0.000 . 1 . . . A 8 TRP C . 18680 1 80 . 1 1 8 8 TRP CA C 13 56.060 0.000 . 1 . . . A 8 TRP CA . 18680 1 81 . 1 1 8 8 TRP CB C 13 31.013 0.024 . 1 . . . A 8 TRP CB . 18680 1 82 . 1 1 8 8 TRP N N 15 111.492 0.038 . 1 . . . A 8 TRP N . 18680 1 83 . 1 1 8 8 TRP NE1 N 15 130.059 0.000 . 1 . . . A 8 TRP NE1 . 18680 1 84 . 1 1 9 9 PHE H H 1 9.254 0.003 . 1 . . . A 9 PHE H . 18680 1 85 . 1 1 9 9 PHE HA H 1 4.232 0.019 . 1 . . . A 9 PHE HA . 18680 1 86 . 1 1 9 9 PHE HB2 H 1 2.391 0.012 . 1 . . . A 9 PHE HB2 . 18680 1 87 . 1 1 9 9 PHE HB3 H 1 2.936 0.012 . 1 . . . A 9 PHE HB3 . 18680 1 88 . 1 1 9 9 PHE C C 13 172.478 0.000 . 1 . . . A 9 PHE C . 18680 1 89 . 1 1 9 9 PHE CA C 13 59.188 0.000 . 1 . . . A 9 PHE CA . 18680 1 90 . 1 1 9 9 PHE CB C 13 42.218 0.028 . 1 . . . A 9 PHE CB . 18680 1 91 . 1 1 9 9 PHE N N 15 120.978 0.010 . 1 . . . A 9 PHE N . 18680 1 92 . 1 1 10 10 ASN H H 1 8.220 0.006 . 1 . . . A 10 ASN H . 18680 1 93 . 1 1 10 10 ASN HA H 1 4.813 0.013 . 1 . . . A 10 ASN HA . 18680 1 94 . 1 1 10 10 ASN HB2 H 1 2.499 0.010 . 1 . . . A 10 ASN HB2 . 18680 1 95 . 1 1 10 10 ASN HB3 H 1 2.499 0.010 . 1 . . . A 10 ASN HB3 . 18680 1 96 . 1 1 10 10 ASN HD21 H 1 6.912 0.004 . 1 . . . A 10 ASN HD21 . 18680 1 97 . 1 1 10 10 ASN HD22 H 1 6.765 0.002 . 1 . . . A 10 ASN HD22 . 18680 1 98 . 1 1 10 10 ASN C C 13 174.155 0.000 . 1 . . . A 10 ASN C . 18680 1 99 . 1 1 10 10 ASN CA C 13 51.532 0.000 . 1 . . . A 10 ASN CA . 18680 1 100 . 1 1 10 10 ASN CB C 13 39.340 0.000 . 1 . . . A 10 ASN CB . 18680 1 101 . 1 1 10 10 ASN N N 15 127.135 0.019 . 1 . . . A 10 ASN N . 18680 1 102 . 1 1 10 10 ASN ND2 N 15 112.421 0.030 . 1 . . . A 10 ASN ND2 . 18680 1 103 . 1 1 11 11 ALA H H 1 9.043 0.002 . 1 . . . A 11 ALA H . 18680 1 104 . 1 1 11 11 ALA HA H 1 4.059 0.005 . 1 . . . A 11 ALA HA . 18680 1 105 . 1 1 11 11 ALA HB1 H 1 1.598 0.011 . 1 . . . A 11 ALA HB1 . 18680 1 106 . 1 1 11 11 ALA HB2 H 1 1.598 0.011 . 1 . . . A 11 ALA HB2 . 18680 1 107 . 1 1 11 11 ALA HB3 H 1 1.598 0.011 . 1 . . . A 11 ALA HB3 . 18680 1 108 . 1 1 11 11 ALA C C 13 178.815 0.000 . 1 . . . A 11 ALA C . 18680 1 109 . 1 1 11 11 ALA CA C 13 54.572 0.001 . 1 . . . A 11 ALA CA . 18680 1 110 . 1 1 11 11 ALA CB C 13 18.704 0.001 . 1 . . . A 11 ALA CB . 18680 1 111 . 1 1 11 11 ALA N N 15 128.688 0.029 . 1 . . . A 11 ALA N . 18680 1 112 . 1 1 12 12 GLU H H 1 8.121 0.010 . 1 . . . A 12 GLU H . 18680 1 113 . 1 1 12 12 GLU HA H 1 4.033 0.006 . 1 . . . A 12 GLU HA . 18680 1 114 . 1 1 12 12 GLU HB2 H 1 2.142 0.060 . 1 . . . A 12 GLU HB2 . 18680 1 115 . 1 1 12 12 GLU HB3 H 1 2.142 0.060 . 1 . . . A 12 GLU HB3 . 18680 1 116 . 1 1 12 12 GLU HG2 H 1 2.263 0.005 . 1 . . . A 12 GLU HG2 . 18680 1 117 . 1 1 12 12 GLU HG3 H 1 2.263 0.005 . 1 . . . A 12 GLU HG3 . 18680 1 118 . 1 1 12 12 GLU C C 13 178.348 0.000 . 1 . . . A 12 GLU C . 18680 1 119 . 1 1 12 12 GLU CA C 13 59.047 0.057 . 1 . . . A 12 GLU CA . 18680 1 120 . 1 1 12 12 GLU CB C 13 29.281 0.061 . 1 . . . A 12 GLU CB . 18680 1 121 . 1 1 12 12 GLU CG C 13 36.659 0.000 . 1 . . . A 12 GLU CG . 18680 1 122 . 1 1 12 12 GLU N N 15 117.999 0.040 . 1 . . . A 12 GLU N . 18680 1 123 . 1 1 13 13 LYS H H 1 7.562 0.002 . 1 . . . A 13 LYS H . 18680 1 124 . 1 1 13 13 LYS HA H 1 4.236 0.009 . 1 . . . A 13 LYS HA . 18680 1 125 . 1 1 13 13 LYS HB2 H 1 1.122 0.003 . 1 . . . A 13 LYS HB2 . 18680 1 126 . 1 1 13 13 LYS HB3 H 1 1.836 0.019 . 1 . . . A 13 LYS HB3 . 18680 1 127 . 1 1 13 13 LYS HG2 H 1 1.366 0.012 . 1 . . . A 13 LYS HG2 . 18680 1 128 . 1 1 13 13 LYS HG3 H 1 1.428 0.008 . 1 . . . A 13 LYS HG3 . 18680 1 129 . 1 1 13 13 LYS HD2 H 1 1.870 0.000 . 1 . . . A 13 LYS HD2 . 18680 1 130 . 1 1 13 13 LYS HD3 H 1 2.071 0.000 . 1 . . . A 13 LYS HD3 . 18680 1 131 . 1 1 13 13 LYS HE2 H 1 3.021 0.013 . 1 . . . A 13 LYS HE2 . 18680 1 132 . 1 1 13 13 LYS HE3 H 1 3.021 0.013 . 1 . . . A 13 LYS HE3 . 18680 1 133 . 1 1 13 13 LYS C C 13 177.411 0.000 . 1 . . . A 13 LYS C . 18680 1 134 . 1 1 13 13 LYS CA C 13 56.407 0.000 . 1 . . . A 13 LYS CA . 18680 1 135 . 1 1 13 13 LYS CB C 13 33.883 0.149 . 1 . . . A 13 LYS CB . 18680 1 136 . 1 1 13 13 LYS CG C 13 25.880 0.052 . 1 . . . A 13 LYS CG . 18680 1 137 . 1 1 13 13 LYS CD C 13 29.453 0.000 . 1 . . . A 13 LYS CD . 18680 1 138 . 1 1 13 13 LYS CE C 13 41.670 0.000 . 1 . . . A 13 LYS CE . 18680 1 139 . 1 1 13 13 LYS N N 15 116.143 0.027 . 1 . . . A 13 LYS N . 18680 1 140 . 1 1 14 14 GLY H H 1 8.178 0.004 . 1 . . . A 14 GLY H . 18680 1 141 . 1 1 14 14 GLY HA2 H 1 4.136 0.007 . 1 . . . A 14 GLY HA2 . 18680 1 142 . 1 1 14 14 GLY HA3 H 1 4.136 0.007 . 1 . . . A 14 GLY HA3 . 18680 1 143 . 1 1 14 14 GLY C C 13 172.411 0.000 . 1 . . . A 14 GLY C . 18680 1 144 . 1 1 14 14 GLY CA C 13 46.460 0.000 . 1 . . . A 14 GLY CA . 18680 1 145 . 1 1 14 14 GLY N N 15 107.674 0.024 . 1 . . . A 14 GLY N . 18680 1 146 . 1 1 15 15 PHE H H 1 6.655 0.003 . 1 . . . A 15 PHE H . 18680 1 147 . 1 1 15 15 PHE HA H 1 5.044 0.024 . 1 . . . A 15 PHE HA . 18680 1 148 . 1 1 15 15 PHE HB2 H 1 2.801 0.026 . 1 . . . A 15 PHE HB2 . 18680 1 149 . 1 1 15 15 PHE HB3 H 1 2.929 0.015 . 1 . . . A 15 PHE HB3 . 18680 1 150 . 1 1 15 15 PHE C C 13 171.846 0.000 . 1 . . . A 15 PHE C . 18680 1 151 . 1 1 15 15 PHE CA C 13 55.320 0.000 . 1 . . . A 15 PHE CA . 18680 1 152 . 1 1 15 15 PHE CB C 13 41.882 0.002 . 1 . . . A 15 PHE CB . 18680 1 153 . 1 1 15 15 PHE N N 15 112.634 0.016 . 1 . . . A 15 PHE N . 18680 1 154 . 1 1 16 16 GLY H H 1 8.018 0.015 . 1 . . . A 16 GLY H . 18680 1 155 . 1 1 16 16 GLY HA2 H 1 3.867 0.001 . 1 . . . A 16 GLY HA2 . 18680 1 156 . 1 1 16 16 GLY HA3 H 1 3.867 0.001 . 1 . . . A 16 GLY HA3 . 18680 1 157 . 1 1 16 16 GLY C C 13 170.465 0.000 . 1 . . . A 16 GLY C . 18680 1 158 . 1 1 16 16 GLY CA C 13 45.210 0.000 . 1 . . . A 16 GLY CA . 18680 1 159 . 1 1 16 16 GLY N N 15 105.546 0.001 . 1 . . . A 16 GLY N . 18680 1 160 . 1 1 17 17 PHE H H 1 7.746 0.003 . 1 . . . A 17 PHE H . 18680 1 161 . 1 1 17 17 PHE HA H 1 5.169 0.036 . 1 . . . A 17 PHE HA . 18680 1 162 . 1 1 17 17 PHE HB2 H 1 2.168 0.019 . 1 . . . A 17 PHE HB2 . 18680 1 163 . 1 1 17 17 PHE HB3 H 1 2.551 0.017 . 1 . . . A 17 PHE HB3 . 18680 1 164 . 1 1 17 17 PHE C C 13 174.567 0.000 . 1 . . . A 17 PHE C . 18680 1 165 . 1 1 17 17 PHE CA C 13 56.740 0.014 . 1 . . . A 17 PHE CA . 18680 1 166 . 1 1 17 17 PHE CB C 13 45.922 0.022 . 1 . . . A 17 PHE CB . 18680 1 167 . 1 1 17 17 PHE N N 15 114.706 0.005 . 1 . . . A 17 PHE N . 18680 1 168 . 1 1 18 18 ILE H H 1 9.414 0.002 . 1 . . . A 18 ILE H . 18680 1 169 . 1 1 18 18 ILE HA H 1 4.135 0.007 . 1 . . . A 18 ILE HA . 18680 1 170 . 1 1 18 18 ILE HB H 1 1.003 0.005 . 1 . . . A 18 ILE HB . 18680 1 171 . 1 1 18 18 ILE HG12 H 1 0.281 0.002 . 1 . . . A 18 ILE HG12 . 18680 1 172 . 1 1 18 18 ILE HG13 H 1 1.145 0.007 . 1 . . . A 18 ILE HG13 . 18680 1 173 . 1 1 18 18 ILE HG21 H 1 0.288 0.007 . 1 . . . A 18 ILE HG21 . 18680 1 174 . 1 1 18 18 ILE HG22 H 1 0.288 0.007 . 1 . . . A 18 ILE HG22 . 18680 1 175 . 1 1 18 18 ILE HG23 H 1 0.288 0.007 . 1 . . . A 18 ILE HG23 . 18680 1 176 . 1 1 18 18 ILE HD11 H 1 -0.199 0.004 . 1 . . . A 18 ILE HD11 . 18680 1 177 . 1 1 18 18 ILE HD12 H 1 -0.199 0.004 . 1 . . . A 18 ILE HD12 . 18680 1 178 . 1 1 18 18 ILE HD13 H 1 -0.199 0.004 . 1 . . . A 18 ILE HD13 . 18680 1 179 . 1 1 18 18 ILE C C 13 174.418 0.000 . 1 . . . A 18 ILE C . 18680 1 180 . 1 1 18 18 ILE CA C 13 59.917 0.087 . 1 . . . A 18 ILE CA . 18680 1 181 . 1 1 18 18 ILE CB C 13 41.519 0.014 . 1 . . . A 18 ILE CB . 18680 1 182 . 1 1 18 18 ILE CG1 C 13 28.065 0.035 . 1 . . . A 18 ILE CG1 . 18680 1 183 . 1 1 18 18 ILE CG2 C 13 18.141 0.055 . 1 . . . A 18 ILE CG2 . 18680 1 184 . 1 1 18 18 ILE CD1 C 13 13.643 0.018 . 1 . . . A 18 ILE CD1 . 18680 1 185 . 1 1 18 18 ILE N N 15 122.670 0.028 . 1 . . . A 18 ILE N . 18680 1 186 . 1 1 19 19 GLU H H 1 9.271 0.005 . 1 . . . A 19 GLU H . 18680 1 187 . 1 1 19 19 GLU HA H 1 4.930 0.012 . 1 . . . A 19 GLU HA . 18680 1 188 . 1 1 19 19 GLU HB2 H 1 1.997 0.016 . 1 . . . A 19 GLU HB2 . 18680 1 189 . 1 1 19 19 GLU HB3 H 1 2.021 0.014 . 1 . . . A 19 GLU HB3 . 18680 1 190 . 1 1 19 19 GLU HG2 H 1 2.272 0.010 . 1 . . . A 19 GLU HG2 . 18680 1 191 . 1 1 19 19 GLU HG3 H 1 2.308 0.000 . 1 . . . A 19 GLU HG3 . 18680 1 192 . 1 1 19 19 GLU C C 13 175.136 0.000 . 1 . . . A 19 GLU C . 18680 1 193 . 1 1 19 19 GLU CA C 13 55.031 0.168 . 1 . . . A 19 GLU CA . 18680 1 194 . 1 1 19 19 GLU CB C 13 32.398 0.000 . 1 . . . A 19 GLU CB . 18680 1 195 . 1 1 19 19 GLU CG C 13 36.079 0.007 . 1 . . . A 19 GLU CG . 18680 1 196 . 1 1 19 19 GLU N N 15 126.801 0.023 . 1 . . . A 19 GLU N . 18680 1 197 . 1 1 20 20 ARG H H 1 9.427 0.003 . 1 . . . A 20 ARG H . 18680 1 198 . 1 1 20 20 ARG HA H 1 4.169 0.011 . 1 . . . A 20 ARG HA . 18680 1 199 . 1 1 20 20 ARG HB2 H 1 2.111 0.007 . 1 . . . A 20 ARG HB2 . 18680 1 200 . 1 1 20 20 ARG HB3 H 1 2.111 0.007 . 1 . . . A 20 ARG HB3 . 18680 1 201 . 1 1 20 20 ARG HG2 H 1 2.517 0.005 . 1 . . . A 20 ARG HG2 . 18680 1 202 . 1 1 20 20 ARG HG3 H 1 2.517 0.005 . 1 . . . A 20 ARG HG3 . 18680 1 203 . 1 1 20 20 ARG C C 13 176.313 0.000 . 1 . . . A 20 ARG C . 18680 1 204 . 1 1 20 20 ARG CA C 13 55.071 0.150 . 1 . . . A 20 ARG CA . 18680 1 205 . 1 1 20 20 ARG CB C 13 33.049 0.040 . 1 . . . A 20 ARG CB . 18680 1 206 . 1 1 20 20 ARG CG C 13 31.165 0.069 . 1 . . . A 20 ARG CG . 18680 1 207 . 1 1 20 20 ARG N N 15 123.599 0.033 . 1 . . . A 20 ARG N . 18680 1 208 . 1 1 21 21 GLU H H 1 9.065 0.002 . 1 . . . A 21 GLU H . 18680 1 209 . 1 1 21 21 GLU HA H 1 4.123 0.003 . 1 . . . A 21 GLU HA . 18680 1 210 . 1 1 21 21 GLU HB2 H 1 2.058 0.007 . 1 . . . A 21 GLU HB2 . 18680 1 211 . 1 1 21 21 GLU HB3 H 1 2.274 0.014 . 1 . . . A 21 GLU HB3 . 18680 1 212 . 1 1 21 21 GLU HG2 H 1 2.289 0.000 . 1 . . . A 21 GLU HG2 . 18680 1 213 . 1 1 21 21 GLU HG3 H 1 2.395 0.008 . 1 . . . A 21 GLU HG3 . 18680 1 214 . 1 1 21 21 GLU C C 13 177.242 0.000 . 1 . . . A 21 GLU C . 18680 1 215 . 1 1 21 21 GLU CA C 13 58.758 0.021 . 1 . . . A 21 GLU CA . 18680 1 216 . 1 1 21 21 GLU CB C 13 29.867 0.027 . 1 . . . A 21 GLU CB . 18680 1 217 . 1 1 21 21 GLU CG C 13 36.353 0.113 . 1 . . . A 21 GLU CG . 18680 1 218 . 1 1 21 21 GLU N N 15 121.362 0.034 . 1 . . . A 21 GLU N . 18680 1 219 . 1 1 22 22 ASN H H 1 8.280 0.004 . 1 . . . A 22 ASN H . 18680 1 220 . 1 1 22 22 ASN HA H 1 4.757 0.014 . 1 . . . A 22 ASN HA . 18680 1 221 . 1 1 22 22 ASN HB2 H 1 2.836 0.010 . 1 . . . A 22 ASN HB2 . 18680 1 222 . 1 1 22 22 ASN HB3 H 1 2.913 0.001 . 1 . . . A 22 ASN HB3 . 18680 1 223 . 1 1 22 22 ASN HD21 H 1 7.542 0.000 . 1 . . . A 22 ASN HD21 . 18680 1 224 . 1 1 22 22 ASN HD22 H 1 6.837 0.001 . 1 . . . A 22 ASN HD22 . 18680 1 225 . 1 1 22 22 ASN C C 13 174.890 0.000 . 1 . . . A 22 ASN C . 18680 1 226 . 1 1 22 22 ASN CA C 13 53.260 0.000 . 1 . . . A 22 ASN CA . 18680 1 227 . 1 1 22 22 ASN CB C 13 39.030 0.000 . 1 . . . A 22 ASN CB . 18680 1 228 . 1 1 22 22 ASN N N 15 115.125 0.009 . 1 . . . A 22 ASN N . 18680 1 229 . 1 1 22 22 ASN ND2 N 15 112.357 0.001 . 1 . . . A 22 ASN ND2 . 18680 1 230 . 1 1 23 23 GLY H H 1 7.875 0.003 . 1 . . . A 23 GLY H . 18680 1 231 . 1 1 23 23 GLY HA2 H 1 3.961 0.012 . 1 . . . A 23 GLY HA2 . 18680 1 232 . 1 1 23 23 GLY HA3 H 1 3.961 0.012 . 1 . . . A 23 GLY HA3 . 18680 1 233 . 1 1 23 23 GLY C C 13 173.040 0.000 . 1 . . . A 23 GLY C . 18680 1 234 . 1 1 23 23 GLY CA C 13 44.629 0.133 . 1 . . . A 23 GLY CA . 18680 1 235 . 1 1 23 23 GLY N N 15 107.628 0.014 . 1 . . . A 23 GLY N . 18680 1 236 . 1 1 24 24 ASP H H 1 8.388 0.002 . 1 . . . A 24 ASP H . 18680 1 237 . 1 1 24 24 ASP HA H 1 4.626 0.009 . 1 . . . A 24 ASP HA . 18680 1 238 . 1 1 24 24 ASP HB2 H 1 2.593 0.010 . 1 . . . A 24 ASP HB2 . 18680 1 239 . 1 1 24 24 ASP HB3 H 1 2.856 0.011 . 1 . . . A 24 ASP HB3 . 18680 1 240 . 1 1 24 24 ASP C C 13 175.861 0.000 . 1 . . . A 24 ASP C . 18680 1 241 . 1 1 24 24 ASP CA C 13 54.066 0.041 . 1 . . . A 24 ASP CA . 18680 1 242 . 1 1 24 24 ASP CB C 13 41.687 0.151 . 1 . . . A 24 ASP CB . 18680 1 243 . 1 1 24 24 ASP N N 15 119.673 0.033 . 1 . . . A 24 ASP N . 18680 1 244 . 1 1 25 25 ASP H H 1 8.615 0.002 . 1 . . . A 25 ASP H . 18680 1 245 . 1 1 25 25 ASP HA H 1 5.033 0.034 . 1 . . . A 25 ASP HA . 18680 1 246 . 1 1 25 25 ASP HB2 H 1 2.842 0.014 . 1 . . . A 25 ASP HB2 . 18680 1 247 . 1 1 25 25 ASP HB3 H 1 2.842 0.014 . 1 . . . A 25 ASP HB3 . 18680 1 248 . 1 1 25 25 ASP C C 13 176.182 0.000 . 1 . . . A 25 ASP C . 18680 1 249 . 1 1 25 25 ASP CA C 13 54.860 0.000 . 1 . . . A 25 ASP CA . 18680 1 250 . 1 1 25 25 ASP CB C 13 42.299 0.061 . 1 . . . A 25 ASP CB . 18680 1 251 . 1 1 25 25 ASP N N 15 120.475 0.009 . 1 . . . A 25 ASP N . 18680 1 252 . 1 1 26 26 VAL H H 1 9.290 0.002 . 1 . . . A 26 VAL H . 18680 1 253 . 1 1 26 26 VAL HA H 1 4.342 0.010 . 1 . . . A 26 VAL HA . 18680 1 254 . 1 1 26 26 VAL HB H 1 1.633 0.007 . 1 . . . A 26 VAL HB . 18680 1 255 . 1 1 26 26 VAL HG11 H 1 0.722 0.006 . 1 . . . A 26 VAL HG11 . 18680 1 256 . 1 1 26 26 VAL HG12 H 1 0.722 0.006 . 1 . . . A 26 VAL HG12 . 18680 1 257 . 1 1 26 26 VAL HG13 H 1 0.722 0.006 . 1 . . . A 26 VAL HG13 . 18680 1 258 . 1 1 26 26 VAL HG21 H 1 0.900 0.005 . 1 . . . A 26 VAL HG21 . 18680 1 259 . 1 1 26 26 VAL HG22 H 1 0.900 0.005 . 1 . . . A 26 VAL HG22 . 18680 1 260 . 1 1 26 26 VAL HG23 H 1 0.900 0.005 . 1 . . . A 26 VAL HG23 . 18680 1 261 . 1 1 26 26 VAL C C 13 174.564 0.000 . 1 . . . A 26 VAL C . 18680 1 262 . 1 1 26 26 VAL CA C 13 60.578 0.043 . 1 . . . A 26 VAL CA . 18680 1 263 . 1 1 26 26 VAL CB C 13 34.855 0.006 . 1 . . . A 26 VAL CB . 18680 1 264 . 1 1 26 26 VAL CG1 C 13 21.902 0.030 . 1 . . . A 26 VAL CG1 . 18680 1 265 . 1 1 26 26 VAL CG2 C 13 21.172 0.137 . 1 . . . A 26 VAL CG2 . 18680 1 266 . 1 1 26 26 VAL N N 15 120.104 0.035 . 1 . . . A 26 VAL N . 18680 1 267 . 1 1 27 27 PHE H H 1 8.356 0.003 . 1 . . . A 27 PHE H . 18680 1 268 . 1 1 27 27 PHE HA H 1 3.737 0.012 . 1 . . . A 27 PHE HA . 18680 1 269 . 1 1 27 27 PHE HB2 H 1 2.716 0.010 . 1 . . . A 27 PHE HB2 . 18680 1 270 . 1 1 27 27 PHE HB3 H 1 3.008 0.002 . 1 . . . A 27 PHE HB3 . 18680 1 271 . 1 1 27 27 PHE HD1 H 1 6.719 0.001 . 1 . . . A 27 PHE HD1 . 18680 1 272 . 1 1 27 27 PHE HD2 H 1 6.719 0.001 . 1 . . . A 27 PHE HD2 . 18680 1 273 . 1 1 27 27 PHE C C 13 172.750 0.000 . 1 . . . A 27 PHE C . 18680 1 274 . 1 1 27 27 PHE CA C 13 58.906 0.000 . 1 . . . A 27 PHE CA . 18680 1 275 . 1 1 27 27 PHE CB C 13 40.230 0.000 . 1 . . . A 27 PHE CB . 18680 1 276 . 1 1 27 27 PHE CD1 C 13 132.255 0.069 . 1 . . . A 27 PHE CD1 . 18680 1 277 . 1 1 27 27 PHE CD2 C 13 132.255 0.069 . 1 . . . A 27 PHE CD2 . 18680 1 278 . 1 1 27 27 PHE N N 15 130.351 0.019 . 1 . . . A 27 PHE N . 18680 1 279 . 1 1 28 28 VAL H H 1 7.738 0.003 . 1 . . . A 28 VAL H . 18680 1 280 . 1 1 28 28 VAL HA H 1 4.406 0.020 . 1 . . . A 28 VAL HA . 18680 1 281 . 1 1 28 28 VAL HB H 1 1.358 0.013 . 1 . . . A 28 VAL HB . 18680 1 282 . 1 1 28 28 VAL HG11 H 1 0.500 0.003 . 1 . . . A 28 VAL HG11 . 18680 1 283 . 1 1 28 28 VAL HG12 H 1 0.500 0.003 . 1 . . . A 28 VAL HG12 . 18680 1 284 . 1 1 28 28 VAL HG13 H 1 0.500 0.003 . 1 . . . A 28 VAL HG13 . 18680 1 285 . 1 1 28 28 VAL HG21 H 1 0.385 0.014 . 1 . . . A 28 VAL HG21 . 18680 1 286 . 1 1 28 28 VAL HG22 H 1 0.385 0.014 . 1 . . . A 28 VAL HG22 . 18680 1 287 . 1 1 28 28 VAL HG23 H 1 0.385 0.014 . 1 . . . A 28 VAL HG23 . 18680 1 288 . 1 1 28 28 VAL C C 13 170.415 0.000 . 1 . . . A 28 VAL C . 18680 1 289 . 1 1 28 28 VAL CA C 13 57.733 0.034 . 1 . . . A 28 VAL CA . 18680 1 290 . 1 1 28 28 VAL CB C 13 34.375 0.010 . 1 . . . A 28 VAL CB . 18680 1 291 . 1 1 28 28 VAL CG1 C 13 22.892 0.033 . 1 . . . A 28 VAL CG1 . 18680 1 292 . 1 1 28 28 VAL CG2 C 13 18.193 0.020 . 1 . . . A 28 VAL CG2 . 18680 1 293 . 1 1 28 28 VAL N N 15 124.583 0.022 . 1 . . . A 28 VAL N . 18680 1 294 . 1 1 29 29 HIS H H 1 8.644 0.005 . 1 . . . A 29 HIS H . 18680 1 295 . 1 1 29 29 HIS HA H 1 4.762 0.018 . 1 . . . A 29 HIS HA . 18680 1 296 . 1 1 29 29 HIS HB2 H 1 2.827 0.004 . 1 . . . A 29 HIS HB2 . 18680 1 297 . 1 1 29 29 HIS HB3 H 1 3.084 0.022 . 1 . . . A 29 HIS HB3 . 18680 1 298 . 1 1 29 29 HIS C C 13 177.292 0.000 . 1 . . . A 29 HIS C . 18680 1 299 . 1 1 29 29 HIS CA C 13 55.860 0.000 . 1 . . . A 29 HIS CA . 18680 1 300 . 1 1 29 29 HIS CB C 13 33.550 0.050 . 1 . . . A 29 HIS CB . 18680 1 301 . 1 1 29 29 HIS N N 15 127.671 0.010 . 1 . . . A 29 HIS N . 18680 1 302 . 1 1 30 30 PHE H H 1 8.293 0.002 . 1 . . . A 30 PHE H . 18680 1 303 . 1 1 30 30 PHE HA H 1 4.031 0.012 . 1 . . . A 30 PHE HA . 18680 1 304 . 1 1 30 30 PHE HB2 H 1 3.159 0.021 . 1 . . . A 30 PHE HB2 . 18680 1 305 . 1 1 30 30 PHE HB3 H 1 2.930 0.013 . 1 . . . A 30 PHE HB3 . 18680 1 306 . 1 1 30 30 PHE HD1 H 1 6.934 0.000 . 1 . . . A 30 PHE HD1 . 18680 1 307 . 1 1 30 30 PHE HD2 H 1 6.934 0.000 . 1 . . . A 30 PHE HD2 . 18680 1 308 . 1 1 30 30 PHE C C 13 176.013 0.000 . 1 . . . A 30 PHE C . 18680 1 309 . 1 1 30 30 PHE CA C 13 59.970 0.084 . 1 . . . A 30 PHE CA . 18680 1 310 . 1 1 30 30 PHE CB C 13 37.320 0.087 . 1 . . . A 30 PHE CB . 18680 1 311 . 1 1 30 30 PHE CD1 C 13 131.107 0.000 . 1 . . . A 30 PHE CD1 . 18680 1 312 . 1 1 30 30 PHE CD2 C 13 131.107 0.000 . 1 . . . A 30 PHE CD2 . 18680 1 313 . 1 1 30 30 PHE N N 15 123.263 0.040 . 1 . . . A 30 PHE N . 18680 1 314 . 1 1 31 31 SER H H 1 7.604 0.002 . 1 . . . A 31 SER H . 18680 1 315 . 1 1 31 31 SER HA H 1 3.864 0.007 . 1 . . . A 31 SER HA . 18680 1 316 . 1 1 31 31 SER HB2 H 1 3.505 0.002 . 1 . . . A 31 SER HB2 . 18680 1 317 . 1 1 31 31 SER HB3 H 1 3.553 0.011 . 1 . . . A 31 SER HB3 . 18680 1 318 . 1 1 31 31 SER C C 13 175.135 0.000 . 1 . . . A 31 SER C . 18680 1 319 . 1 1 31 31 SER CA C 13 59.831 0.021 . 1 . . . A 31 SER CA . 18680 1 320 . 1 1 31 31 SER CB C 13 62.609 0.046 . 1 . . . A 31 SER CB . 18680 1 321 . 1 1 31 31 SER N N 15 117.100 0.018 . 1 . . . A 31 SER N . 18680 1 322 . 1 1 32 32 ALA H H 1 8.034 0.001 . 1 . . . A 32 ALA H . 18680 1 323 . 1 1 32 32 ALA HA H 1 4.473 0.011 . 1 . . . A 32 ALA HA . 18680 1 324 . 1 1 32 32 ALA HB1 H 1 1.544 0.005 . 1 . . . A 32 ALA HB1 . 18680 1 325 . 1 1 32 32 ALA HB2 H 1 1.544 0.005 . 1 . . . A 32 ALA HB2 . 18680 1 326 . 1 1 32 32 ALA HB3 H 1 1.544 0.005 . 1 . . . A 32 ALA HB3 . 18680 1 327 . 1 1 32 32 ALA C C 13 177.521 0.000 . 1 . . . A 32 ALA C . 18680 1 328 . 1 1 32 32 ALA CA C 13 52.214 0.055 . 1 . . . A 32 ALA CA . 18680 1 329 . 1 1 32 32 ALA CB C 13 20.954 0.021 . 1 . . . A 32 ALA CB . 18680 1 330 . 1 1 32 32 ALA N N 15 124.110 0.007 . 1 . . . A 32 ALA N . 18680 1 331 . 1 1 33 33 ILE H H 1 7.420 0.002 . 1 . . . A 33 ILE H . 18680 1 332 . 1 1 33 33 ILE HA H 1 3.870 0.003 . 1 . . . A 33 ILE HA . 18680 1 333 . 1 1 33 33 ILE HB H 1 1.709 0.007 . 1 . . . A 33 ILE HB . 18680 1 334 . 1 1 33 33 ILE HG12 H 1 1.493 0.009 . 1 . . . A 33 ILE HG12 . 18680 1 335 . 1 1 33 33 ILE HG21 H 1 0.694 0.007 . 1 . . . A 33 ILE HG21 . 18680 1 336 . 1 1 33 33 ILE HG22 H 1 0.694 0.007 . 1 . . . A 33 ILE HG22 . 18680 1 337 . 1 1 33 33 ILE HG23 H 1 0.694 0.007 . 1 . . . A 33 ILE HG23 . 18680 1 338 . 1 1 33 33 ILE HD11 H 1 0.293 0.009 . 1 . . . A 33 ILE HD11 . 18680 1 339 . 1 1 33 33 ILE HD12 H 1 0.293 0.009 . 1 . . . A 33 ILE HD12 . 18680 1 340 . 1 1 33 33 ILE HD13 H 1 0.293 0.009 . 1 . . . A 33 ILE HD13 . 18680 1 341 . 1 1 33 33 ILE C C 13 175.648 0.000 . 1 . . . A 33 ILE C . 18680 1 342 . 1 1 33 33 ILE CA C 13 62.335 0.116 . 1 . . . A 33 ILE CA . 18680 1 343 . 1 1 33 33 ILE CB C 13 37.897 0.020 . 1 . . . A 33 ILE CB . 18680 1 344 . 1 1 33 33 ILE CG1 C 13 27.819 0.082 . 1 . . . A 33 ILE CG1 . 18680 1 345 . 1 1 33 33 ILE CG2 C 13 17.082 0.010 . 1 . . . A 33 ILE CG2 . 18680 1 346 . 1 1 33 33 ILE CD1 C 13 14.237 0.024 . 1 . . . A 33 ILE CD1 . 18680 1 347 . 1 1 33 33 ILE N N 15 119.895 0.004 . 1 . . . A 33 ILE N . 18680 1 348 . 1 1 34 34 GLN H H 1 8.756 0.003 . 1 . . . A 34 GLN H . 18680 1 349 . 1 1 34 34 GLN HA H 1 4.329 0.006 . 1 . . . A 34 GLN HA . 18680 1 350 . 1 1 34 34 GLN HB2 H 1 1.891 0.010 . 1 . . . A 34 GLN HB2 . 18680 1 351 . 1 1 34 34 GLN HB3 H 1 2.107 0.005 . 1 . . . A 34 GLN HB3 . 18680 1 352 . 1 1 34 34 GLN HG2 H 1 2.330 0.010 . 1 . . . A 34 GLN HG2 . 18680 1 353 . 1 1 34 34 GLN HG3 H 1 2.330 0.010 . 1 . . . A 34 GLN HG3 . 18680 1 354 . 1 1 34 34 GLN HE21 H 1 8.197 0.003 . 1 . . . A 34 GLN HE21 . 18680 1 355 . 1 1 34 34 GLN HE22 H 1 7.025 0.001 . 1 . . . A 34 GLN HE22 . 18680 1 356 . 1 1 34 34 GLN C C 13 176.188 0.000 . 1 . . . A 34 GLN C . 18680 1 357 . 1 1 34 34 GLN CA C 13 55.470 0.256 . 1 . . . A 34 GLN CA . 18680 1 358 . 1 1 34 34 GLN CB C 13 29.679 0.022 . 1 . . . A 34 GLN CB . 18680 1 359 . 1 1 34 34 GLN CG C 13 33.788 0.000 . 1 . . . A 34 GLN CG . 18680 1 360 . 1 1 34 34 GLN N N 15 127.419 0.017 . 1 . . . A 34 GLN N . 18680 1 361 . 1 1 34 34 GLN NE2 N 15 114.550 0.027 . 1 . . . A 34 GLN NE2 . 18680 1 362 . 1 1 35 35 GLY H H 1 8.413 0.004 . 1 . . . A 35 GLY H . 18680 1 363 . 1 1 35 35 GLY HA2 H 1 3.789 0.002 . 1 . . . A 35 GLY HA2 . 18680 1 364 . 1 1 35 35 GLY HA3 H 1 3.789 0.002 . 1 . . . A 35 GLY HA3 . 18680 1 365 . 1 1 35 35 GLY C C 13 173.464 0.000 . 1 . . . A 35 GLY C . 18680 1 366 . 1 1 35 35 GLY CA C 13 44.582 0.000 . 1 . . . A 35 GLY CA . 18680 1 367 . 1 1 35 35 GLY N N 15 110.056 0.010 . 1 . . . A 35 GLY N . 18680 1 368 . 1 1 36 36 ASP H H 1 8.318 0.005 . 1 . . . A 36 ASP H . 18680 1 369 . 1 1 36 36 ASP HA H 1 4.760 0.021 . 1 . . . A 36 ASP HA . 18680 1 370 . 1 1 36 36 ASP HB2 H 1 2.596 0.009 . 1 . . . A 36 ASP HB2 . 18680 1 371 . 1 1 36 36 ASP HB3 H 1 2.673 0.006 . 1 . . . A 36 ASP HB3 . 18680 1 372 . 1 1 36 36 ASP C C 13 176.683 0.000 . 1 . . . A 36 ASP C . 18680 1 373 . 1 1 36 36 ASP CA C 13 53.892 0.000 . 1 . . . A 36 ASP CA . 18680 1 374 . 1 1 36 36 ASP CB C 13 41.969 0.061 . 1 . . . A 36 ASP CB . 18680 1 375 . 1 1 36 36 ASP N N 15 119.951 0.059 . 1 . . . A 36 ASP N . 18680 1 376 . 1 1 37 37 GLY H H 1 8.328 0.011 . 1 . . . A 37 GLY H . 18680 1 377 . 1 1 37 37 GLY HA2 H 1 3.823 0.004 . 1 . . . A 37 GLY HA2 . 18680 1 378 . 1 1 37 37 GLY HA3 H 1 3.823 0.004 . 1 . . . A 37 GLY HA3 . 18680 1 379 . 1 1 37 37 GLY C C 13 173.823 0.000 . 1 . . . A 37 GLY C . 18680 1 380 . 1 1 37 37 GLY CA C 13 44.777 0.000 . 1 . . . A 37 GLY CA . 18680 1 381 . 1 1 37 37 GLY N N 15 108.637 0.014 . 1 . . . A 37 GLY N . 18680 1 382 . 1 1 38 38 PHE H H 1 8.159 0.002 . 1 . . . A 38 PHE H . 18680 1 383 . 1 1 38 38 PHE HA H 1 4.437 0.011 . 1 . . . A 38 PHE HA . 18680 1 384 . 1 1 38 38 PHE HB2 H 1 2.955 0.007 . 1 . . . A 38 PHE HB2 . 18680 1 385 . 1 1 38 38 PHE HB3 H 1 2.955 0.007 . 1 . . . A 38 PHE HB3 . 18680 1 386 . 1 1 38 38 PHE C C 13 176.130 0.000 . 1 . . . A 38 PHE C . 18680 1 387 . 1 1 38 38 PHE CA C 13 57.899 0.111 . 1 . . . A 38 PHE CA . 18680 1 388 . 1 1 38 38 PHE CB C 13 38.978 0.022 . 1 . . . A 38 PHE CB . 18680 1 389 . 1 1 38 38 PHE N N 15 120.574 0.009 . 1 . . . A 38 PHE N . 18680 1 390 . 1 1 39 39 LYS H H 1 8.281 0.002 . 1 . . . A 39 LYS H . 18680 1 391 . 1 1 39 39 LYS HA H 1 4.219 0.015 . 1 . . . A 39 LYS HA . 18680 1 392 . 1 1 39 39 LYS HB2 H 1 1.328 0.003 . 1 . . . A 39 LYS HB2 . 18680 1 393 . 1 1 39 39 LYS HB3 H 1 1.374 0.009 . 1 . . . A 39 LYS HB3 . 18680 1 394 . 1 1 39 39 LYS HG2 H 1 1.295 0.005 . 1 . . . A 39 LYS HG2 . 18680 1 395 . 1 1 39 39 LYS HG3 H 1 1.422 0.005 . 1 . . . A 39 LYS HG3 . 18680 1 396 . 1 1 39 39 LYS HD2 H 1 1.686 0.024 . 1 . . . A 39 LYS HD2 . 18680 1 397 . 1 1 39 39 LYS HD3 H 1 1.686 0.024 . 1 . . . A 39 LYS HD3 . 18680 1 398 . 1 1 39 39 LYS HE2 H 1 3.007 0.001 . 1 . . . A 39 LYS HE2 . 18680 1 399 . 1 1 39 39 LYS HE3 H 1 3.007 0.001 . 1 . . . A 39 LYS HE3 . 18680 1 400 . 1 1 39 39 LYS C C 13 174.139 0.000 . 1 . . . A 39 LYS C . 18680 1 401 . 1 1 39 39 LYS CA C 13 55.616 0.161 . 1 . . . A 39 LYS CA . 18680 1 402 . 1 1 39 39 LYS CB C 13 32.390 0.000 . 1 . . . A 39 LYS CB . 18680 1 403 . 1 1 39 39 LYS CG C 13 24.419 0.062 . 1 . . . A 39 LYS CG . 18680 1 404 . 1 1 39 39 LYS CD C 13 28.790 0.000 . 1 . . . A 39 LYS CD . 18680 1 405 . 1 1 39 39 LYS CE C 13 42.200 0.000 . 1 . . . A 39 LYS CE . 18680 1 406 . 1 1 39 39 LYS N N 15 125.210 0.028 . 1 . . . A 39 LYS N . 18680 1 407 . 1 1 40 40 SER H H 1 7.550 0.002 . 1 . . . A 40 SER H . 18680 1 408 . 1 1 40 40 SER HA H 1 3.924 0.018 . 1 . . . A 40 SER HA . 18680 1 409 . 1 1 40 40 SER HB2 H 1 3.497 0.006 . 1 . . . A 40 SER HB2 . 18680 1 410 . 1 1 40 40 SER HB3 H 1 3.540 0.009 . 1 . . . A 40 SER HB3 . 18680 1 411 . 1 1 40 40 SER C C 13 171.892 0.000 . 1 . . . A 40 SER C . 18680 1 412 . 1 1 40 40 SER CA C 13 56.418 0.017 . 1 . . . A 40 SER CA . 18680 1 413 . 1 1 40 40 SER CB C 13 64.238 0.107 . 1 . . . A 40 SER CB . 18680 1 414 . 1 1 40 40 SER N N 15 113.646 0.028 . 1 . . . A 40 SER N . 18680 1 415 . 1 1 41 41 LEU H H 1 5.975 0.002 . 1 . . . A 41 LEU H . 18680 1 416 . 1 1 41 41 LEU HA H 1 4.387 0.004 . 1 . . . A 41 LEU HA . 18680 1 417 . 1 1 41 41 LEU HB2 H 1 0.479 0.006 . 1 . . . A 41 LEU HB2 . 18680 1 418 . 1 1 41 41 LEU HB3 H 1 1.027 0.003 . 1 . . . A 41 LEU HB3 . 18680 1 419 . 1 1 41 41 LEU HG H 1 0.778 0.009 . 1 . . . A 41 LEU HG . 18680 1 420 . 1 1 41 41 LEU HD11 H 1 0.232 0.010 . 1 . . . A 41 LEU HD11 . 18680 1 421 . 1 1 41 41 LEU HD12 H 1 0.232 0.010 . 1 . . . A 41 LEU HD12 . 18680 1 422 . 1 1 41 41 LEU HD13 H 1 0.232 0.010 . 1 . . . A 41 LEU HD13 . 18680 1 423 . 1 1 41 41 LEU HD21 H 1 0.489 0.006 . 1 . . . A 41 LEU HD21 . 18680 1 424 . 1 1 41 41 LEU HD22 H 1 0.489 0.006 . 1 . . . A 41 LEU HD22 . 18680 1 425 . 1 1 41 41 LEU HD23 H 1 0.489 0.006 . 1 . . . A 41 LEU HD23 . 18680 1 426 . 1 1 41 41 LEU C C 13 174.127 0.000 . 1 . . . A 41 LEU C . 18680 1 427 . 1 1 41 41 LEU CA C 13 52.783 0.180 . 1 . . . A 41 LEU CA . 18680 1 428 . 1 1 41 41 LEU CB C 13 45.968 0.239 . 1 . . . A 41 LEU CB . 18680 1 429 . 1 1 41 41 LEU CG C 13 26.159 0.026 . 1 . . . A 41 LEU CG . 18680 1 430 . 1 1 41 41 LEU CD1 C 13 25.551 0.033 . 1 . . . A 41 LEU CD1 . 18680 1 431 . 1 1 41 41 LEU CD2 C 13 23.074 0.049 . 1 . . . A 41 LEU CD2 . 18680 1 432 . 1 1 41 41 LEU N N 15 119.035 0.043 . 1 . . . A 41 LEU N . 18680 1 433 . 1 1 42 42 ASP H H 1 8.264 0.004 . 1 . . . A 42 ASP H . 18680 1 434 . 1 1 42 42 ASP HA H 1 4.833 0.009 . 1 . . . A 42 ASP HA . 18680 1 435 . 1 1 42 42 ASP HB2 H 1 2.354 0.002 . 1 . . . A 42 ASP HB2 . 18680 1 436 . 1 1 42 42 ASP HB3 H 1 2.630 0.001 . 1 . . . A 42 ASP HB3 . 18680 1 437 . 1 1 42 42 ASP C C 13 175.645 0.000 . 1 . . . A 42 ASP C . 18680 1 438 . 1 1 42 42 ASP CA C 13 52.608 0.000 . 1 . . . A 42 ASP CA . 18680 1 439 . 1 1 42 42 ASP CB C 13 42.801 0.045 . 1 . . . A 42 ASP CB . 18680 1 440 . 1 1 42 42 ASP N N 15 119.827 0.054 . 1 . . . A 42 ASP N . 18680 1 441 . 1 1 43 43 GLU H H 1 8.676 0.006 . 1 . . . A 43 GLU H . 18680 1 442 . 1 1 43 43 GLU HA H 1 3.546 0.006 . 1 . . . A 43 GLU HA . 18680 1 443 . 1 1 43 43 GLU HB2 H 1 2.141 0.014 . 1 . . . A 43 GLU HB2 . 18680 1 444 . 1 1 43 43 GLU HB3 H 1 2.006 0.004 . 1 . . . A 43 GLU HB3 . 18680 1 445 . 1 1 43 43 GLU HG2 H 1 2.271 0.006 . 1 . . . A 43 GLU HG2 . 18680 1 446 . 1 1 43 43 GLU HG3 H 1 2.549 0.006 . 1 . . . A 43 GLU HG3 . 18680 1 447 . 1 1 43 43 GLU C C 13 177.348 0.000 . 1 . . . A 43 GLU C . 18680 1 448 . 1 1 43 43 GLU CA C 13 58.276 0.014 . 1 . . . A 43 GLU CA . 18680 1 449 . 1 1 43 43 GLU CB C 13 29.379 0.080 . 1 . . . A 43 GLU CB . 18680 1 450 . 1 1 43 43 GLU CG C 13 35.944 0.036 . 1 . . . A 43 GLU CG . 18680 1 451 . 1 1 43 43 GLU N N 15 120.722 0.016 . 1 . . . A 43 GLU N . 18680 1 452 . 1 1 44 44 GLY H H 1 9.052 0.002 . 1 . . . A 44 GLY H . 18680 1 453 . 1 1 44 44 GLY HA2 H 1 4.314 0.001 . 1 . . . A 44 GLY HA2 . 18680 1 454 . 1 1 44 44 GLY HA3 H 1 4.314 0.001 . 1 . . . A 44 GLY HA3 . 18680 1 455 . 1 1 44 44 GLY C C 13 173.863 0.000 . 1 . . . A 44 GLY C . 18680 1 456 . 1 1 44 44 GLY CA C 13 44.865 0.146 . 1 . . . A 44 GLY CA . 18680 1 457 . 1 1 44 44 GLY N N 15 113.780 0.025 . 1 . . . A 44 GLY N . 18680 1 458 . 1 1 45 45 GLN H H 1 7.693 0.002 . 1 . . . A 45 GLN H . 18680 1 459 . 1 1 45 45 GLN HA H 1 4.161 0.006 . 1 . . . A 45 GLN HA . 18680 1 460 . 1 1 45 45 GLN HB2 H 1 1.996 0.003 . 1 . . . A 45 GLN HB2 . 18680 1 461 . 1 1 45 45 GLN HB3 H 1 2.231 0.008 . 1 . . . A 45 GLN HB3 . 18680 1 462 . 1 1 45 45 GLN HG2 H 1 2.265 0.010 . 1 . . . A 45 GLN HG2 . 18680 1 463 . 1 1 45 45 GLN HG3 H 1 2.298 0.005 . 1 . . . A 45 GLN HG3 . 18680 1 464 . 1 1 45 45 GLN HE21 H 1 7.502 0.000 . 1 . . . A 45 GLN HE21 . 18680 1 465 . 1 1 45 45 GLN HE22 H 1 6.703 0.006 . 1 . . . A 45 GLN HE22 . 18680 1 466 . 1 1 45 45 GLN C C 13 175.485 0.000 . 1 . . . A 45 GLN C . 18680 1 467 . 1 1 45 45 GLN CA C 13 55.902 0.086 . 1 . . . A 45 GLN CA . 18680 1 468 . 1 1 45 45 GLN CB C 13 30.492 0.033 . 1 . . . A 45 GLN CB . 18680 1 469 . 1 1 45 45 GLN CG C 13 33.440 0.077 . 1 . . . A 45 GLN CG . 18680 1 470 . 1 1 45 45 GLN N N 15 120.501 0.005 . 1 . . . A 45 GLN N . 18680 1 471 . 1 1 45 45 GLN NE2 N 15 111.610 0.008 . 1 . . . A 45 GLN NE2 . 18680 1 472 . 1 1 46 46 ALA H H 1 8.924 0.002 . 1 . . . A 46 ALA H . 18680 1 473 . 1 1 46 46 ALA HA H 1 4.979 0.008 . 1 . . . A 46 ALA HA . 18680 1 474 . 1 1 46 46 ALA HB1 H 1 1.509 0.002 . 1 . . . A 46 ALA HB1 . 18680 1 475 . 1 1 46 46 ALA HB2 H 1 1.509 0.002 . 1 . . . A 46 ALA HB2 . 18680 1 476 . 1 1 46 46 ALA HB3 H 1 1.509 0.002 . 1 . . . A 46 ALA HB3 . 18680 1 477 . 1 1 46 46 ALA C C 13 178.200 0.000 . 1 . . . A 46 ALA C . 18680 1 478 . 1 1 46 46 ALA CA C 13 52.299 0.012 . 1 . . . A 46 ALA CA . 18680 1 479 . 1 1 46 46 ALA CB C 13 18.947 0.015 . 1 . . . A 46 ALA CB . 18680 1 480 . 1 1 46 46 ALA N N 15 130.602 0.031 . 1 . . . A 46 ALA N . 18680 1 481 . 1 1 47 47 VAL H H 1 8.705 0.004 . 1 . . . A 47 VAL H . 18680 1 482 . 1 1 47 47 VAL HA H 1 5.420 0.003 . 1 . . . A 47 VAL HA . 18680 1 483 . 1 1 47 47 VAL HB H 1 2.178 0.007 . 1 . . . A 47 VAL HB . 18680 1 484 . 1 1 47 47 VAL HG11 H 1 0.535 0.005 . 1 . . . A 47 VAL HG11 . 18680 1 485 . 1 1 47 47 VAL HG12 H 1 0.535 0.005 . 1 . . . A 47 VAL HG12 . 18680 1 486 . 1 1 47 47 VAL HG13 H 1 0.535 0.005 . 1 . . . A 47 VAL HG13 . 18680 1 487 . 1 1 47 47 VAL HG21 H 1 0.638 0.007 . 1 . . . A 47 VAL HG21 . 18680 1 488 . 1 1 47 47 VAL HG22 H 1 0.638 0.007 . 1 . . . A 47 VAL HG22 . 18680 1 489 . 1 1 47 47 VAL HG23 H 1 0.638 0.007 . 1 . . . A 47 VAL HG23 . 18680 1 490 . 1 1 47 47 VAL C C 13 175.545 0.000 . 1 . . . A 47 VAL C . 18680 1 491 . 1 1 47 47 VAL CA C 13 58.798 0.107 . 1 . . . A 47 VAL CA . 18680 1 492 . 1 1 47 47 VAL CB C 13 37.068 0.100 . 1 . . . A 47 VAL CB . 18680 1 493 . 1 1 47 47 VAL CG1 C 13 23.420 0.000 . 1 . . . A 47 VAL CG1 . 18680 1 494 . 1 1 47 47 VAL CG2 C 13 18.501 0.015 . 1 . . . A 47 VAL CG2 . 18680 1 495 . 1 1 47 47 VAL N N 15 115.106 0.014 . 1 . . . A 47 VAL N . 18680 1 496 . 1 1 48 48 THR H H 1 9.050 0.005 . 1 . . . A 48 THR H . 18680 1 497 . 1 1 48 48 THR HA H 1 5.432 0.004 . 1 . . . A 48 THR HA . 18680 1 498 . 1 1 48 48 THR HB H 1 4.112 0.005 . 1 . . . A 48 THR HB . 18680 1 499 . 1 1 48 48 THR HG21 H 1 1.099 0.009 . 1 . . . A 48 THR HG1 . 18680 1 500 . 1 1 48 48 THR HG22 H 1 1.099 0.009 . 1 . . . A 48 THR HG1 . 18680 1 501 . 1 1 48 48 THR HG23 H 1 1.099 0.009 . 1 . . . A 48 THR HG1 . 18680 1 502 . 1 1 48 48 THR C C 13 173.871 0.000 . 1 . . . A 48 THR C . 18680 1 503 . 1 1 48 48 THR CA C 13 59.986 0.160 . 1 . . . A 48 THR CA . 18680 1 504 . 1 1 48 48 THR CB C 13 71.181 0.011 . 1 . . . A 48 THR CB . 18680 1 505 . 1 1 48 48 THR CG2 C 13 20.887 0.009 . 1 . . . A 48 THR CG2 . 18680 1 506 . 1 1 48 48 THR N N 15 112.990 0.088 . 1 . . . A 48 THR N . 18680 1 507 . 1 1 49 49 PHE H H 1 8.148 0.005 . 1 . . . A 49 PHE H . 18680 1 508 . 1 1 49 49 PHE HA H 1 5.027 0.005 . 1 . . . A 49 PHE HA . 18680 1 509 . 1 1 49 49 PHE HB2 H 1 3.023 0.005 . 1 . . . A 49 PHE HB2 . 18680 1 510 . 1 1 49 49 PHE HB3 H 1 3.249 0.007 . 1 . . . A 49 PHE HB3 . 18680 1 511 . 1 1 49 49 PHE C C 13 171.959 0.000 . 1 . . . A 49 PHE C . 18680 1 512 . 1 1 49 49 PHE CA C 13 56.433 0.031 . 1 . . . A 49 PHE CA . 18680 1 513 . 1 1 49 49 PHE CB C 13 39.766 0.048 . 1 . . . A 49 PHE CB . 18680 1 514 . 1 1 49 49 PHE N N 15 115.845 0.009 . 1 . . . A 49 PHE N . 18680 1 515 . 1 1 50 50 ASP H H 1 8.865 0.002 . 1 . . . A 50 ASP H . 18680 1 516 . 1 1 50 50 ASP HA H 1 5.211 0.004 . 1 . . . A 50 ASP HA . 18680 1 517 . 1 1 50 50 ASP HB2 H 1 2.412 0.009 . 1 . . . A 50 ASP HB2 . 18680 1 518 . 1 1 50 50 ASP HB3 H 1 2.684 0.034 . 1 . . . A 50 ASP HB3 . 18680 1 519 . 1 1 50 50 ASP C C 13 175.646 0.000 . 1 . . . A 50 ASP C . 18680 1 520 . 1 1 50 50 ASP CA C 13 52.596 0.045 . 1 . . . A 50 ASP CA . 18680 1 521 . 1 1 50 50 ASP CB C 13 43.925 0.056 . 1 . . . A 50 ASP CB . 18680 1 522 . 1 1 50 50 ASP N N 15 118.155 0.018 . 1 . . . A 50 ASP N . 18680 1 523 . 1 1 51 51 VAL H H 1 8.723 0.003 . 1 . . . A 51 VAL H . 18680 1 524 . 1 1 51 51 VAL HA H 1 4.779 0.006 . 1 . . . A 51 VAL HA . 18680 1 525 . 1 1 51 51 VAL HB H 1 1.961 0.003 . 1 . . . A 51 VAL HB . 18680 1 526 . 1 1 51 51 VAL HG11 H 1 0.899 0.004 . 1 . . . A 51 VAL HG11 . 18680 1 527 . 1 1 51 51 VAL HG12 H 1 0.899 0.004 . 1 . . . A 51 VAL HG12 . 18680 1 528 . 1 1 51 51 VAL HG13 H 1 0.899 0.004 . 1 . . . A 51 VAL HG13 . 18680 1 529 . 1 1 51 51 VAL HG21 H 1 1.020 0.003 . 1 . . . A 51 VAL HG21 . 18680 1 530 . 1 1 51 51 VAL HG22 H 1 1.020 0.003 . 1 . . . A 51 VAL HG22 . 18680 1 531 . 1 1 51 51 VAL HG23 H 1 1.020 0.003 . 1 . . . A 51 VAL HG23 . 18680 1 532 . 1 1 51 51 VAL C C 13 175.099 0.000 . 1 . . . A 51 VAL C . 18680 1 533 . 1 1 51 51 VAL CA C 13 61.697 0.000 . 1 . . . A 51 VAL CA . 18680 1 534 . 1 1 51 51 VAL CB C 13 33.946 0.008 . 1 . . . A 51 VAL CB . 18680 1 535 . 1 1 51 51 VAL CG1 C 13 23.225 0.043 . 1 . . . A 51 VAL CG1 . 18680 1 536 . 1 1 51 51 VAL CG2 C 13 21.599 0.104 . 1 . . . A 51 VAL CG2 . 18680 1 537 . 1 1 51 51 VAL N N 15 120.517 0.042 . 1 . . . A 51 VAL N . 18680 1 538 . 1 1 52 52 GLU H H 1 9.129 0.005 . 1 . . . A 52 GLU H . 18680 1 539 . 1 1 52 52 GLU HA H 1 4.735 0.002 . 1 . . . A 52 GLU HA . 18680 1 540 . 1 1 52 52 GLU HB2 H 1 1.885 0.002 . 1 . . . A 52 GLU HB2 . 18680 1 541 . 1 1 52 52 GLU HB3 H 1 1.953 0.009 . 1 . . . A 52 GLU HB3 . 18680 1 542 . 1 1 52 52 GLU HG2 H 1 2.116 0.000 . 1 . . . A 52 GLU HG2 . 18680 1 543 . 1 1 52 52 GLU HG3 H 1 2.148 0.006 . 1 . . . A 52 GLU HG3 . 18680 1 544 . 1 1 52 52 GLU C C 13 175.139 0.000 . 1 . . . A 52 GLU C . 18680 1 545 . 1 1 52 52 GLU CA C 13 53.902 0.000 . 1 . . . A 52 GLU CA . 18680 1 546 . 1 1 52 52 GLU CB C 13 32.655 0.076 . 1 . . . A 52 GLU CB . 18680 1 547 . 1 1 52 52 GLU CG C 13 35.421 0.000 . 1 . . . A 52 GLU CG . 18680 1 548 . 1 1 52 52 GLU N N 15 127.198 0.032 . 1 . . . A 52 GLU N . 18680 1 549 . 1 1 53 53 GLU H H 1 8.726 0.001 . 1 . . . A 53 GLU H . 18680 1 550 . 1 1 53 53 GLU HA H 1 4.328 0.006 . 1 . . . A 53 GLU HA . 18680 1 551 . 1 1 53 53 GLU HB2 H 1 1.893 0.009 . 1 . . . A 53 GLU HB2 . 18680 1 552 . 1 1 53 53 GLU HB3 H 1 2.012 0.007 . 1 . . . A 53 GLU HB3 . 18680 1 553 . 1 1 53 53 GLU HG2 H 1 2.237 0.006 . 1 . . . A 53 GLU HG2 . 18680 1 554 . 1 1 53 53 GLU HG3 H 1 2.278 0.010 . 1 . . . A 53 GLU HG3 . 18680 1 555 . 1 1 53 53 GLU C C 13 176.524 0.000 . 1 . . . A 53 GLU C . 18680 1 556 . 1 1 53 53 GLU CA C 13 56.380 0.065 . 1 . . . A 53 GLU CA . 18680 1 557 . 1 1 53 53 GLU CB C 13 29.500 0.093 . 1 . . . A 53 GLU CB . 18680 1 558 . 1 1 53 53 GLU CG C 13 35.781 0.051 . 1 . . . A 53 GLU CG . 18680 1 559 . 1 1 53 53 GLU N N 15 123.170 0.017 . 1 . . . A 53 GLU N . 18680 1 560 . 1 1 54 54 GLY H H 1 7.941 0.002 . 1 . . . A 54 GLY H . 18680 1 561 . 1 1 54 54 GLY HA2 H 1 4.343 0.023 . 1 . . . A 54 GLY HA2 . 18680 1 562 . 1 1 54 54 GLY HA3 H 1 4.343 0.023 . 1 . . . A 54 GLY HA3 . 18680 1 563 . 1 1 54 54 GLY C C 13 174.781 0.000 . 1 . . . A 54 GLY C . 18680 1 564 . 1 1 54 54 GLY CA C 13 44.306 0.000 . 1 . . . A 54 GLY CA . 18680 1 565 . 1 1 54 54 GLY N N 15 112.491 0.044 . 1 . . . A 54 GLY N . 18680 1 566 . 1 1 55 55 GLN H H 1 8.370 0.002 . 1 . . . A 55 GLN H . 18680 1 567 . 1 1 55 55 GLN HA H 1 4.412 0.003 . 1 . . . A 55 GLN HA . 18680 1 568 . 1 1 55 55 GLN HB2 H 1 1.919 0.014 . 1 . . . A 55 GLN HB2 . 18680 1 569 . 1 1 55 55 GLN HB3 H 1 2.022 0.033 . 1 . . . A 55 GLN HB3 . 18680 1 570 . 1 1 55 55 GLN HG2 H 1 2.432 0.006 . 1 . . . A 55 GLN HG2 . 18680 1 571 . 1 1 55 55 GLN HG3 H 1 2.527 0.005 . 1 . . . A 55 GLN HG3 . 18680 1 572 . 1 1 55 55 GLN HE21 H 1 7.195 0.003 . 1 . . . A 55 GLN HE21 . 18680 1 573 . 1 1 55 55 GLN HE22 H 1 6.909 0.002 . 1 . . . A 55 GLN HE22 . 18680 1 574 . 1 1 55 55 GLN C C 13 175.828 0.000 . 1 . . . A 55 GLN C . 18680 1 575 . 1 1 55 55 GLN CA C 13 56.220 0.000 . 1 . . . A 55 GLN CA . 18680 1 576 . 1 1 55 55 GLN CB C 13 30.320 0.000 . 1 . . . A 55 GLN CB . 18680 1 577 . 1 1 55 55 GLN CG C 13 32.080 0.113 . 1 . . . A 55 GLN CG . 18680 1 578 . 1 1 55 55 GLN N N 15 122.070 0.008 . 1 . . . A 55 GLN N . 18680 1 579 . 1 1 55 55 GLN NE2 N 15 113.069 0.011 . 1 . . . A 55 GLN NE2 . 18680 1 580 . 1 1 56 56 ARG H H 1 8.518 0.003 . 1 . . . A 56 ARG H . 18680 1 581 . 1 1 56 56 ARG HA H 1 4.328 0.005 . 1 . . . A 56 ARG HA . 18680 1 582 . 1 1 56 56 ARG HB2 H 1 1.739 0.000 . 1 . . . A 56 ARG HB2 . 18680 1 583 . 1 1 56 56 ARG HB3 H 1 1.976 0.000 . 1 . . . A 56 ARG HB3 . 18680 1 584 . 1 1 56 56 ARG HG2 H 1 1.438 0.000 . 1 . . . A 56 ARG HG2 . 18680 1 585 . 1 1 56 56 ARG HG3 H 1 1.295 0.000 . 1 . . . A 56 ARG HG3 . 18680 1 586 . 1 1 56 56 ARG C C 13 175.537 0.000 . 1 . . . A 56 ARG C . 18680 1 587 . 1 1 56 56 ARG CA C 13 55.414 0.000 . 1 . . . A 56 ARG CA . 18680 1 588 . 1 1 56 56 ARG CB C 13 29.717 0.000 . 1 . . . A 56 ARG CB . 18680 1 589 . 1 1 56 56 ARG N N 15 116.689 0.026 . 1 . . . A 56 ARG N . 18680 1 590 . 1 1 57 57 GLY H H 1 7.475 0.002 . 1 . . . A 57 GLY H . 18680 1 591 . 1 1 57 57 GLY HA2 H 1 4.513 0.002 . 1 . . . A 57 GLY HA2 . 18680 1 592 . 1 1 57 57 GLY HA3 H 1 4.513 0.002 . 1 . . . A 57 GLY HA3 . 18680 1 593 . 1 1 57 57 GLY C C 13 171.735 0.000 . 1 . . . A 57 GLY C . 18680 1 594 . 1 1 57 57 GLY CA C 13 44.524 0.000 . 1 . . . A 57 GLY CA . 18680 1 595 . 1 1 57 57 GLY N N 15 108.606 0.012 . 1 . . . A 57 GLY N . 18680 1 596 . 1 1 58 58 PRO HA H 1 4.777 0.008 . 1 . . . A 58 PRO HA . 18680 1 597 . 1 1 58 58 PRO HB2 H 1 1.884 0.007 . 1 . . . A 58 PRO HB2 . 18680 1 598 . 1 1 58 58 PRO HB3 H 1 2.279 0.002 . 1 . . . A 58 PRO HB3 . 18680 1 599 . 1 1 58 58 PRO HG2 H 1 2.114 0.004 . 1 . . . A 58 PRO HG2 . 18680 1 600 . 1 1 58 58 PRO HG3 H 1 2.275 0.004 . 1 . . . A 58 PRO HG3 . 18680 1 601 . 1 1 58 58 PRO HD2 H 1 3.786 0.007 . 1 . . . A 58 PRO HD2 . 18680 1 602 . 1 1 58 58 PRO HD3 H 1 3.617 0.000 . 1 . . . A 58 PRO HD3 . 18680 1 603 . 1 1 58 58 PRO C C 13 176.667 0.000 . 1 . . . A 58 PRO C . 18680 1 604 . 1 1 58 58 PRO CA C 13 63.276 0.000 . 1 . . . A 58 PRO CA . 18680 1 605 . 1 1 58 58 PRO CB C 13 32.565 0.177 . 1 . . . A 58 PRO CB . 18680 1 606 . 1 1 58 58 PRO CG C 13 27.665 0.040 . 1 . . . A 58 PRO CG . 18680 1 607 . 1 1 58 58 PRO CD C 13 49.842 0.032 . 1 . . . A 58 PRO CD . 18680 1 608 . 1 1 59 59 GLN H H 1 9.155 0.003 . 1 . . . A 59 GLN H . 18680 1 609 . 1 1 59 59 GLN HA H 1 5.293 0.010 . 1 . . . A 59 GLN HA . 18680 1 610 . 1 1 59 59 GLN HB2 H 1 2.066 0.004 . 1 . . . A 59 GLN HB2 . 18680 1 611 . 1 1 59 59 GLN HB3 H 1 2.152 0.017 . 1 . . . A 59 GLN HB3 . 18680 1 612 . 1 1 59 59 GLN HG2 H 1 2.322 0.006 . 1 . . . A 59 GLN HG2 . 18680 1 613 . 1 1 59 59 GLN HG3 H 1 2.322 0.006 . 1 . . . A 59 GLN HG3 . 18680 1 614 . 1 1 59 59 GLN HE21 H 1 7.747 0.002 . 1 . . . A 59 GLN HE21 . 18680 1 615 . 1 1 59 59 GLN HE22 H 1 7.583 0.001 . 1 . . . A 59 GLN HE22 . 18680 1 616 . 1 1 59 59 GLN C C 13 173.637 0.000 . 1 . . . A 59 GLN C . 18680 1 617 . 1 1 59 59 GLN CA C 13 53.776 0.020 . 1 . . . A 59 GLN CA . 18680 1 618 . 1 1 59 59 GLN CB C 13 32.282 0.000 . 1 . . . A 59 GLN CB . 18680 1 619 . 1 1 59 59 GLN CG C 13 33.012 0.016 . 1 . . . A 59 GLN CG . 18680 1 620 . 1 1 59 59 GLN N N 15 121.103 0.036 . 1 . . . A 59 GLN N . 18680 1 621 . 1 1 59 59 GLN NE2 N 15 112.355 0.057 . 1 . . . A 59 GLN NE2 . 18680 1 622 . 1 1 60 60 ALA H H 1 8.811 0.006 . 1 . . . A 60 ALA H . 18680 1 623 . 1 1 60 60 ALA HA H 1 4.925 0.010 . 1 . . . A 60 ALA HA . 18680 1 624 . 1 1 60 60 ALA HB1 H 1 0.861 0.005 . 1 . . . A 60 ALA HB1 . 18680 1 625 . 1 1 60 60 ALA HB2 H 1 0.861 0.005 . 1 . . . A 60 ALA HB2 . 18680 1 626 . 1 1 60 60 ALA HB3 H 1 0.861 0.005 . 1 . . . A 60 ALA HB3 . 18680 1 627 . 1 1 60 60 ALA C C 13 176.239 0.000 . 1 . . . A 60 ALA C . 18680 1 628 . 1 1 60 60 ALA CA C 13 51.002 0.059 . 1 . . . A 60 ALA CA . 18680 1 629 . 1 1 60 60 ALA CB C 13 20.531 0.066 . 1 . . . A 60 ALA CB . 18680 1 630 . 1 1 60 60 ALA N N 15 123.710 0.014 . 1 . . . A 60 ALA N . 18680 1 631 . 1 1 61 61 ALA H H 1 9.201 0.001 . 1 . . . A 61 ALA H . 18680 1 632 . 1 1 61 61 ALA HA H 1 4.693 0.003 . 1 . . . A 61 ALA HA . 18680 1 633 . 1 1 61 61 ALA HB1 H 1 1.324 0.005 . 1 . . . A 61 ALA HB1 . 18680 1 634 . 1 1 61 61 ALA HB2 H 1 1.324 0.005 . 1 . . . A 61 ALA HB2 . 18680 1 635 . 1 1 61 61 ALA HB3 H 1 1.324 0.005 . 1 . . . A 61 ALA HB3 . 18680 1 636 . 1 1 61 61 ALA C C 13 175.918 0.000 . 1 . . . A 61 ALA C . 18680 1 637 . 1 1 61 61 ALA CA C 13 50.312 0.007 . 1 . . . A 61 ALA CA . 18680 1 638 . 1 1 61 61 ALA CB C 13 23.027 0.075 . 1 . . . A 61 ALA CB . 18680 1 639 . 1 1 61 61 ALA N N 15 123.711 0.018 . 1 . . . A 61 ALA N . 18680 1 640 . 1 1 62 62 ASN H H 1 9.337 0.003 . 1 . . . A 62 ASN H . 18680 1 641 . 1 1 62 62 ASN HA H 1 4.247 0.008 . 1 . . . A 62 ASN HA . 18680 1 642 . 1 1 62 62 ASN HB2 H 1 2.779 0.005 . 1 . . . A 62 ASN HB2 . 18680 1 643 . 1 1 62 62 ASN HB3 H 1 2.932 0.010 . 1 . . . A 62 ASN HB3 . 18680 1 644 . 1 1 62 62 ASN HD21 H 1 8.110 0.003 . 1 . . . A 62 ASN HD21 . 18680 1 645 . 1 1 62 62 ASN HD22 H 1 6.724 0.003 . 1 . . . A 62 ASN HD22 . 18680 1 646 . 1 1 62 62 ASN C C 13 173.741 0.000 . 1 . . . A 62 ASN C . 18680 1 647 . 1 1 62 62 ASN CA C 13 53.826 0.181 . 1 . . . A 62 ASN CA . 18680 1 648 . 1 1 62 62 ASN CB C 13 37.320 0.120 . 1 . . . A 62 ASN CB . 18680 1 649 . 1 1 62 62 ASN N N 15 118.664 0.010 . 1 . . . A 62 ASN N . 18680 1 650 . 1 1 62 62 ASN ND2 N 15 114.622 0.019 . 1 . . . A 62 ASN ND2 . 18680 1 651 . 1 1 63 63 VAL H H 1 8.090 0.002 . 1 . . . A 63 VAL H . 18680 1 652 . 1 1 63 63 VAL HA H 1 4.456 0.007 . 1 . . . A 63 VAL HA . 18680 1 653 . 1 1 63 63 VAL HB H 1 1.744 0.004 . 1 . . . A 63 VAL HB . 18680 1 654 . 1 1 63 63 VAL HG11 H 1 0.614 0.005 . 1 . . . A 63 VAL HG11 . 18680 1 655 . 1 1 63 63 VAL HG12 H 1 0.614 0.005 . 1 . . . A 63 VAL HG12 . 18680 1 656 . 1 1 63 63 VAL HG13 H 1 0.614 0.005 . 1 . . . A 63 VAL HG13 . 18680 1 657 . 1 1 63 63 VAL HG21 H 1 0.630 0.002 . 1 . . . A 63 VAL HG21 . 18680 1 658 . 1 1 63 63 VAL HG22 H 1 0.630 0.002 . 1 . . . A 63 VAL HG22 . 18680 1 659 . 1 1 63 63 VAL HG23 H 1 0.630 0.002 . 1 . . . A 63 VAL HG23 . 18680 1 660 . 1 1 63 63 VAL C C 13 175.457 0.000 . 1 . . . A 63 VAL C . 18680 1 661 . 1 1 63 63 VAL CA C 13 62.869 0.015 . 1 . . . A 63 VAL CA . 18680 1 662 . 1 1 63 63 VAL CB C 13 31.536 0.040 . 1 . . . A 63 VAL CB . 18680 1 663 . 1 1 63 63 VAL CG1 C 13 22.662 0.159 . 1 . . . A 63 VAL CG1 . 18680 1 664 . 1 1 63 63 VAL CG2 C 13 21.460 0.000 . 1 . . . A 63 VAL CG2 . 18680 1 665 . 1 1 63 63 VAL N N 15 117.105 0.020 . 1 . . . A 63 VAL N . 18680 1 666 . 1 1 64 64 GLN H H 1 9.052 0.002 . 1 . . . A 64 GLN H . 18680 1 667 . 1 1 64 64 GLN HA H 1 4.790 0.004 . 1 . . . A 64 GLN HA . 18680 1 668 . 1 1 64 64 GLN HB2 H 1 1.839 0.005 . 1 . . . A 64 GLN HB2 . 18680 1 669 . 1 1 64 64 GLN HB3 H 1 2.009 0.005 . 1 . . . A 64 GLN HB3 . 18680 1 670 . 1 1 64 64 GLN HG2 H 1 2.244 0.004 . 1 . . . A 64 GLN HG2 . 18680 1 671 . 1 1 64 64 GLN HG3 H 1 2.244 0.004 . 1 . . . A 64 GLN HG3 . 18680 1 672 . 1 1 64 64 GLN HE21 H 1 7.574 0.003 . 1 . . . A 64 GLN HE21 . 18680 1 673 . 1 1 64 64 GLN HE22 H 1 7.264 0.005 . 1 . . . A 64 GLN HE22 . 18680 1 674 . 1 1 64 64 GLN C C 13 175.304 0.000 . 1 . . . A 64 GLN C . 18680 1 675 . 1 1 64 64 GLN CA C 13 53.742 0.000 . 1 . . . A 64 GLN CA . 18680 1 676 . 1 1 64 64 GLN CB C 13 32.370 0.096 . 1 . . . A 64 GLN CB . 18680 1 677 . 1 1 64 64 GLN CG C 13 33.742 0.000 . 1 . . . A 64 GLN CG . 18680 1 678 . 1 1 64 64 GLN N N 15 126.653 0.014 . 1 . . . A 64 GLN N . 18680 1 679 . 1 1 64 64 GLN NE2 N 15 112.996 0.027 . 1 . . . A 64 GLN NE2 . 18680 1 680 . 1 1 65 65 LYS H H 1 8.628 0.003 . 1 . . . A 65 LYS H . 18680 1 681 . 1 1 65 65 LYS HA H 1 4.273 0.007 . 1 . . . A 65 LYS HA . 18680 1 682 . 1 1 65 65 LYS HB2 H 1 1.858 0.002 . 1 . . . A 65 LYS HB2 . 18680 1 683 . 1 1 65 65 LYS HB3 H 1 1.854 0.004 . 1 . . . A 65 LYS HB3 . 18680 1 684 . 1 1 65 65 LYS HG2 H 1 1.124 0.006 . 1 . . . A 65 LYS HG2 . 18680 1 685 . 1 1 65 65 LYS HG3 H 1 1.437 0.004 . 1 . . . A 65 LYS HG3 . 18680 1 686 . 1 1 65 65 LYS HD2 H 1 1.650 0.006 . 1 . . . A 65 LYS HD2 . 18680 1 687 . 1 1 65 65 LYS HD3 H 1 1.705 0.005 . 1 . . . A 65 LYS HD3 . 18680 1 688 . 1 1 65 65 LYS HE2 H 1 2.927 0.004 . 1 . . . A 65 LYS HE2 . 18680 1 689 . 1 1 65 65 LYS HE3 H 1 2.927 0.004 . 1 . . . A 65 LYS HE3 . 18680 1 690 . 1 1 65 65 LYS C C 13 175.514 0.000 . 1 . . . A 65 LYS C . 18680 1 691 . 1 1 65 65 LYS CA C 13 57.989 0.212 . 1 . . . A 65 LYS CA . 18680 1 692 . 1 1 65 65 LYS CB C 13 32.708 0.055 . 1 . . . A 65 LYS CB . 18680 1 693 . 1 1 65 65 LYS CG C 13 25.872 0.150 . 1 . . . A 65 LYS CG . 18680 1 694 . 1 1 65 65 LYS CD C 13 29.310 0.044 . 1 . . . A 65 LYS CD . 18680 1 695 . 1 1 65 65 LYS CE C 13 42.153 0.055 . 1 . . . A 65 LYS CE . 18680 1 696 . 1 1 65 65 LYS N N 15 122.351 0.026 . 1 . . . A 65 LYS N . 18680 1 697 . 1 1 66 66 ALA H H 1 8.103 0.001 . 1 . . . A 66 ALA H . 18680 1 698 . 1 1 66 66 ALA HA H 1 4.218 0.002 . 1 . . . A 66 ALA HA . 18680 1 699 . 1 1 66 66 ALA HB1 H 1 1.216 0.005 . 1 . . . A 66 ALA HB1 . 18680 1 700 . 1 1 66 66 ALA HB2 H 1 1.216 0.005 . 1 . . . A 66 ALA HB2 . 18680 1 701 . 1 1 66 66 ALA HB3 H 1 1.216 0.005 . 1 . . . A 66 ALA HB3 . 18680 1 702 . 1 1 66 66 ALA C C 13 181.845 0.000 . 1 . . . A 66 ALA C . 18680 1 703 . 1 1 66 66 ALA CA C 13 52.956 0.040 . 1 . . . A 66 ALA CA . 18680 1 704 . 1 1 66 66 ALA CB C 13 20.668 0.064 . 1 . . . A 66 ALA CB . 18680 1 stop_ save_