data_15555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15555 _Entry.Title ; NMR structure of human Serine protease inhibitor Kazal type II (SPINK2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-15 _Entry.Accession_date 2007-11-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.109 _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 Chen Ting C. . . 15555 2 Lee Tian-Ren L. . . 15555 3 Lyu Ping-Chiang L. . . 15555 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' . 15555 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 15555 'anti-parallel beta sheet' . 15555 beta-bulge . 15555 'disulfide bond' . 15555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 345 15555 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 . . 2009-09-09 2007-11-15 update BMRB 'complete entry citation' 15555 1 . . 2009-05-18 2007-11-15 original author 'original release' 15555 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JXD 'BMRB Entry Tracking System' 15555 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15555 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19422058 _Citation.Full_citation . _Citation.Title 'Identification of trypsin-inhibitory site and structure determination of human SPINK2 serine proteinase inhibitor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 77 _Citation.Journal_issue 1 _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 209 _Citation.Page_last 219 _Citation.Year 2009 _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 Ting Chen . . . 15555 1 2 Tian-Ren Lee . . . 15555 1 3 Wei-Guang Liang . . . 15555 1 4 'Wun-Shaing Wayne' Chang . . . 15555 1 5 Ping-Chiang Lyu . . . 15555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15555 _Assembly.ID 1 _Assembly.Name 'SPINK2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 SPINK2 1 $SPINK2 A . yes native no no . . . 15555 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 15555 1 2 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 15555 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 62 62 SG . . . . . . . . . . 15555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SPINK2 _Entity.Sf_category entity _Entity.Sf_framecode SPINK2 _Entity.Entry_ID 15555 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SPINK2 _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 ; PQFGLFSKYRTPNCSQYRLP GCPRHFNPVCGSDMSTYANE CTLCMKIREGGHNIKIIRNG PC ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Kazal-type domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7025.208 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 2JXD . "Nmr Structure Of Human Serine Protease Inhibitor Kazal Type Ii (Spink2)" . . . . . 100.00 62 100.00 100.00 1.59e-37 . . . . 15555 1 2 no DBJ BAG35155 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 3 no EMBL CAB37834 . "acrosin-trypsin inhibitor, HUSI-II [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 4 no EMBL CAG46932 . "SPINK2 [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 5 no GB AAB59431 . "serine proteinase inhibitor [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 6 no GB AAH22514 . "Serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 7 no GB ABM86459 . "serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [synthetic construct]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 8 no GB ABW03650 . "serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [synthetic construct]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 9 no GB ADU87624 . "epididymis tissue protein Li 172 [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 10 no PRF 1616228A . "acrosin trypsin inhibitor HUSI-II" . . . . . 98.39 61 100.00 100.00 1.01e-36 . . . . 15555 1 11 no REF NP_001258647 . "serine protease inhibitor Kazal-type 2 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 134 100.00 100.00 4.47e-38 . . . . 15555 1 12 no REF NP_001258649 . "serine protease inhibitor Kazal-type 2 isoform 4 precursor [Homo sapiens]" . . . . . 100.00 119 100.00 100.00 4.91e-38 . . . . 15555 1 13 no REF NP_066937 . "serine protease inhibitor Kazal-type 2 isoform 2 precursor [Homo sapiens]" . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 1 14 no REF XP_001136807 . "PREDICTED: serine protease inhibitor Kazal-type 2 isoform X1 [Pan troglodytes]" . . . . . 100.00 119 98.39 98.39 2.39e-37 . . . . 15555 1 15 no REF XP_001136960 . "PREDICTED: serine protease inhibitor Kazal-type 2 isoform X2 [Pan troglodytes]" . . . . . 100.00 84 98.39 98.39 4.77e-38 . . . . 15555 1 16 no SP P20155 . "RecName: Full=Serine protease inhibitor Kazal-type 2; AltName: Full=Acrosin-trypsin inhibitor; AltName: Full=Epididymis tissue " . . . . . 100.00 84 100.00 100.00 7.05e-39 . . . . 15555 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 . PRO . 15555 1 2 . GLN . 15555 1 3 . PHE . 15555 1 4 . GLY . 15555 1 5 . LEU . 15555 1 6 . PHE . 15555 1 7 . SER . 15555 1 8 . LYS . 15555 1 9 . TYR . 15555 1 10 . ARG . 15555 1 11 . THR . 15555 1 12 . PRO . 15555 1 13 . ASN . 15555 1 14 . CYS . 15555 1 15 . SER . 15555 1 16 . GLN . 15555 1 17 . TYR . 15555 1 18 . ARG . 15555 1 19 . LEU . 15555 1 20 . PRO . 15555 1 21 . GLY . 15555 1 22 . CYS . 15555 1 23 . PRO . 15555 1 24 . ARG . 15555 1 25 . HIS . 15555 1 26 . PHE . 15555 1 27 . ASN . 15555 1 28 . PRO . 15555 1 29 . VAL . 15555 1 30 . CYS . 15555 1 31 . GLY . 15555 1 32 . SER . 15555 1 33 . ASP . 15555 1 34 . MET . 15555 1 35 . SER . 15555 1 36 . THR . 15555 1 37 . TYR . 15555 1 38 . ALA . 15555 1 39 . ASN . 15555 1 40 . GLU . 15555 1 41 . CYS . 15555 1 42 . THR . 15555 1 43 . LEU . 15555 1 44 . CYS . 15555 1 45 . MET . 15555 1 46 . LYS . 15555 1 47 . ILE . 15555 1 48 . ARG . 15555 1 49 . GLU . 15555 1 50 . GLY . 15555 1 51 . GLY . 15555 1 52 . HIS . 15555 1 53 . ASN . 15555 1 54 . ILE . 15555 1 55 . LYS . 15555 1 56 . ILE . 15555 1 57 . ILE . 15555 1 58 . ARG . 15555 1 59 . ASN . 15555 1 60 . GLY . 15555 1 61 . PRO . 15555 1 62 . CYS . 15555 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 15555 1 . GLN 2 2 15555 1 . PHE 3 3 15555 1 . GLY 4 4 15555 1 . LEU 5 5 15555 1 . PHE 6 6 15555 1 . SER 7 7 15555 1 . LYS 8 8 15555 1 . TYR 9 9 15555 1 . ARG 10 10 15555 1 . THR 11 11 15555 1 . PRO 12 12 15555 1 . ASN 13 13 15555 1 . CYS 14 14 15555 1 . SER 15 15 15555 1 . GLN 16 16 15555 1 . TYR 17 17 15555 1 . ARG 18 18 15555 1 . LEU 19 19 15555 1 . PRO 20 20 15555 1 . GLY 21 21 15555 1 . CYS 22 22 15555 1 . PRO 23 23 15555 1 . ARG 24 24 15555 1 . HIS 25 25 15555 1 . PHE 26 26 15555 1 . ASN 27 27 15555 1 . PRO 28 28 15555 1 . VAL 29 29 15555 1 . CYS 30 30 15555 1 . GLY 31 31 15555 1 . SER 32 32 15555 1 . ASP 33 33 15555 1 . MET 34 34 15555 1 . SER 35 35 15555 1 . THR 36 36 15555 1 . TYR 37 37 15555 1 . ALA 38 38 15555 1 . ASN 39 39 15555 1 . GLU 40 40 15555 1 . CYS 41 41 15555 1 . THR 42 42 15555 1 . LEU 43 43 15555 1 . CYS 44 44 15555 1 . MET 45 45 15555 1 . LYS 46 46 15555 1 . ILE 47 47 15555 1 . ARG 48 48 15555 1 . GLU 49 49 15555 1 . GLY 50 50 15555 1 . GLY 51 51 15555 1 . HIS 52 52 15555 1 . ASN 53 53 15555 1 . ILE 54 54 15555 1 . LYS 55 55 15555 1 . ILE 56 56 15555 1 . ILE 57 57 15555 1 . ARG 58 58 15555 1 . ASN 59 59 15555 1 . GLY 60 60 15555 1 . PRO 61 61 15555 1 . CYS 62 62 15555 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 15555 _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 $SPINK2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15555 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 15555 _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 $SPINK2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET32a . . . . . . 15555 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15555 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in aqueous solution (100% H2O)' _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 SPINK2 'natural abundance' . . 1 $SPINK2 . . 1.5 . . mM . . . . 15555 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15555 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15555 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 15555 _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 3.7 . pH 15555 1 pressure 1 . atm 15555 1 temperature 298 . K 15555 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15555 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 15555 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15555 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 15555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15555 _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 . 600 . . . 15555 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 15555 _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-1H NOESY' no . . . . . . . . . . . $sample anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15555 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 15555 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' 0.05 % '90% H2O/10% D2O' . ppm 0.0 internal direct 1.0 . . . . . . . . . 15555 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 15555 _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-1H NOESY' . . . 15555 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CNS . . 15555 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 GLN H H 1 7.383 0.004 . 1 . . . . 2 Q HN . 15555 1 2 . 1 1 2 2 GLN HA H 1 4.528 0.003 . 1 . . . . 2 Q HA . 15555 1 3 . 1 1 2 2 GLN HB2 H 1 3.077 0.004 . 1 . . . . 2 Q HB . 15555 1 4 . 1 1 2 2 GLN HB3 H 1 3.077 0.004 . 1 . . . . 2 Q HB . 15555 1 5 . 1 1 3 3 PHE H H 1 8.341 0.006 . 1 . . . . 3 F HN . 15555 1 6 . 1 1 3 3 PHE HA H 1 4.579 0.002 . 1 . . . . 3 F HA . 15555 1 7 . 1 1 3 3 PHE HB2 H 1 3.008 0.08 . 2 . . . . 3 F HB# . 15555 1 8 . 1 1 3 3 PHE HB3 H 1 3.008 0.08 . 2 . . . . 3 F HB# . 15555 1 9 . 1 1 3 3 PHE HD1 H 1 7.178 0.003 . 1 . . . . 3 F HD . 15555 1 10 . 1 1 3 3 PHE HD2 H 1 7.178 0.003 . 1 . . . . 3 F HD . 15555 1 11 . 1 1 4 4 GLY H H 1 8.274 0.005 . 1 . . . . 4 G HN . 15555 1 12 . 1 1 4 4 GLY HA2 H 1 3.782 0.005 . 1 . . . . 4 G HA . 15555 1 13 . 1 1 4 4 GLY HA3 H 1 3.782 0.005 . 1 . . . . 4 G HA . 15555 1 14 . 1 1 5 5 LEU H H 1 7.937 0.001 . 1 . . . . 5 L HN . 15555 1 15 . 1 1 5 5 LEU HA H 1 4.123 0.001 . 1 . . . . 5 L HA . 15555 1 16 . 1 1 5 5 LEU HB2 H 1 1.378 0.006 . 1 . . . . 5 L HB . 15555 1 17 . 1 1 5 5 LEU HB3 H 1 1.378 0.006 . 1 . . . . 5 L HB . 15555 1 18 . 1 1 5 5 LEU HG H 1 1.295 0.007 . 1 . . . . 5 L HG . 15555 1 19 . 1 1 6 6 PHE H H 1 8.101 0.003 . 1 . . . . 6 F HN . 15555 1 20 . 1 1 6 6 PHE HA H 1 4.394 0.001 . 1 . . . . 6 F HA . 15555 1 21 . 1 1 6 6 PHE HB2 H 1 3.005 0.092 . 2 . . . . 6 F HB# . 15555 1 22 . 1 1 6 6 PHE HB3 H 1 3.005 0.092 . 2 . . . . 6 F HB# . 15555 1 23 . 1 1 6 6 PHE HD1 H 1 7.128 0.001 . 3 . . . . 6 F HD# . 15555 1 24 . 1 1 6 6 PHE HD2 H 1 7.128 0.001 . 3 . . . . 6 F HD# . 15555 1 25 . 1 1 7 7 SER H H 1 8 0.001 . 1 . . . . 7 S HN . 15555 1 26 . 1 1 7 7 SER HA H 1 4.224 0.002 . 1 . . . . 7 S HA . 15555 1 27 . 1 1 7 7 SER HB2 H 1 3.729 0.004 . 1 . . . . 7 S HB2 . 15555 1 28 . 1 1 7 7 SER HB3 H 1 3.723 0.021 . 2 . . . . 7 S HB3 . 15555 1 29 . 1 1 8 8 LYS H H 1 7.915 0.002 . 1 . . . . 8 K HN . 15555 1 30 . 1 1 8 8 LYS HA H 1 4.2 0.006 . 1 . . . . 8 K HA . 15555 1 31 . 1 1 8 8 LYS HB2 H 1 1.676 0.003 . 1 . . . . 8 K HB . 15555 1 32 . 1 1 8 8 LYS HB3 H 1 1.676 0.003 . 1 . . . . 8 K HB . 15555 1 33 . 1 1 8 8 LYS HG2 H 1 1.501 0.144 . 2 . . . . 8 K HG# . 15555 1 34 . 1 1 8 8 LYS HG3 H 1 1.501 0.144 . 2 . . . . 8 K HG# . 15555 1 35 . 1 1 9 9 TYR H H 1 7.768 0.002 . 1 . . . . 9 Y HN . 15555 1 36 . 1 1 9 9 TYR HA H 1 4.821 0.001 . 1 . . . . 9 Y HA . 15555 1 37 . 1 1 9 9 TYR HB2 H 1 2.834 0.066 . 2 . . . . 9 Y HB# . 15555 1 38 . 1 1 9 9 TYR HB3 H 1 2.834 0.066 . 2 . . . . 9 Y HB# . 15555 1 39 . 1 1 9 9 TYR HD1 H 1 6.94 0.004 . 3 . . . . 9 Y HD# . 15555 1 40 . 1 1 9 9 TYR HD2 H 1 6.94 0.004 . 3 . . . . 9 Y HD# . 15555 1 41 . 1 1 9 9 TYR HE1 H 1 6.752 0.003 . 3 . . . . 9 Y HE# . 15555 1 42 . 1 1 9 9 TYR HE2 H 1 6.752 0.003 . 3 . . . . 9 Y HE# . 15555 1 43 . 1 1 10 10 ARG H H 1 8.602 0.004 . 1 . . . . 10 R HN . 15555 1 44 . 1 1 10 10 ARG HA H 1 4.584 0.003 . 1 . . . . 10 R HA . 15555 1 45 . 1 1 10 10 ARG HB2 H 1 1.698 0.007 . 1 . . . . 10 R HB . 15555 1 46 . 1 1 10 10 ARG HB3 H 1 1.698 0.007 . 1 . . . . 10 R HB . 15555 1 47 . 1 1 10 10 ARG HD2 H 1 3.077 0.003 . 2 . . . . 10 R HD# . 15555 1 48 . 1 1 10 10 ARG HD3 H 1 3.077 0.003 . 2 . . . . 10 R HD# . 15555 1 49 . 1 1 10 10 ARG HG2 H 1 1.472 0.004 . 1 . . . . 10 R HG . 15555 1 50 . 1 1 10 10 ARG HG3 H 1 1.472 0.004 . 1 . . . . 10 R HG . 15555 1 51 . 1 1 10 10 ARG HH11 H 1 7.007 0.004 . 1 . . . . 10 R HH11 . 15555 1 52 . 1 1 11 11 THR H H 1 8.902 0.003 . 1 . . . . 11 T HN . 15555 1 53 . 1 1 11 11 THR HA H 1 4.494 0.003 . 1 . . . . 11 T HA . 15555 1 54 . 1 1 11 11 THR HB H 1 4.033 0.011 . 1 . . . . 11 T HB . 15555 1 55 . 1 1 11 11 THR HG21 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 56 . 1 1 11 11 THR HG22 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 57 . 1 1 11 11 THR HG23 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 58 . 1 1 12 12 PRO HA H 1 4.21 0.006 . 1 . . . . 12 P HA . 15555 1 59 . 1 1 12 12 PRO HB2 H 1 1.886 0.002 . 1 . . . . 12 P HB . 15555 1 60 . 1 1 12 12 PRO HB3 H 1 1.886 0.002 . 1 . . . . 12 P HB . 15555 1 61 . 1 1 13 13 ASN H H 1 8.202 0.004 . 1 . . . . 13 N HN . 15555 1 62 . 1 1 13 13 ASN HA H 1 4.858 0.004 . 1 . . . . 13 N HA . 15555 1 63 . 1 1 13 13 ASN HB2 H 1 2.811 0.109 . 2 . . . . 13 N HB# . 15555 1 64 . 1 1 13 13 ASN HB3 H 1 2.811 0.109 . 2 . . . . 13 N HB# . 15555 1 65 . 1 1 13 13 ASN HD21 H 1 7.142 0.384 . 2 . . . . 13 N QD2 . 15555 1 66 . 1 1 13 13 ASN HD22 H 1 7.142 0.384 . 2 . . . . 13 N QD2 . 15555 1 67 . 1 1 14 14 CYS H H 1 8.282 0.002 . 1 . . . . 14 C HN . 15555 1 68 . 1 1 14 14 CYS HA H 1 5.035 0.002 . 1 . . . . 14 C HA . 15555 1 69 . 1 1 14 14 CYS HB2 H 1 3.157 0.315 . 2 . . . . 14 C HB# . 15555 1 70 . 1 1 14 14 CYS HB3 H 1 3.157 0.315 . 2 . . . . 14 C HB# . 15555 1 71 . 1 1 15 15 SER H H 1 8.318 0.001 . 1 . . . . 15 S HN . 15555 1 72 . 1 1 15 15 SER HA H 1 4.066 0.003 . 1 . . . . 15 S HA . 15555 1 73 . 1 1 15 15 SER HB2 H 1 3.856 0.002 . 1 . . . . 15 S HB . 15555 1 74 . 1 1 15 15 SER HB3 H 1 3.856 0.002 . 1 . . . . 15 S HB . 15555 1 75 . 1 1 16 16 GLN H H 1 7.327 0.001 . 1 . . . . 16 Q HN . 15555 1 76 . 1 1 16 16 GLN HA H 1 4.031 0.003 . 1 . . . . 16 Q HA . 15555 1 77 . 1 1 16 16 GLN HB2 H 1 1.359 0.206 . 2 . . . . 16 Q HB# . 15555 1 78 . 1 1 16 16 GLN HB3 H 1 1.359 0.206 . 2 . . . . 16 Q HB# . 15555 1 79 . 1 1 16 16 GLN HE21 H 1 7.038 0.221 . 2 . . . . 16 Q QE2 . 15555 1 80 . 1 1 16 16 GLN HE22 H 1 7.038 0.221 . 2 . . . . 16 Q QE2 . 15555 1 81 . 1 1 16 16 GLN HG2 H 1 1.6 0.096 . 2 . . . . 16 Q HG# . 15555 1 82 . 1 1 16 16 GLN HG3 H 1 1.6 0.096 . 2 . . . . 16 Q HG# . 15555 1 83 . 1 1 17 17 TYR H H 1 7.125 0.005 . 1 . . . . 17 Y HN . 15555 1 84 . 1 1 17 17 TYR HA H 1 4.771 0.004 . 1 . . . . 17 Y HA . 15555 1 85 . 1 1 17 17 TYR HB2 H 1 3.122 0.333 . 2 . . . . 17 Y HB# . 15555 1 86 . 1 1 17 17 TYR HB3 H 1 3.122 0.333 . 2 . . . . 17 Y HB# . 15555 1 87 . 1 1 17 17 TYR HD1 H 1 7.159 0.002 . 3 . . . . 17 Y HD# . 15555 1 88 . 1 1 17 17 TYR HD2 H 1 7.159 0.002 . 3 . . . . 17 Y HD# . 15555 1 89 . 1 1 17 17 TYR HE1 H 1 6.707 0.002 . 3 . . . . 17 Y HE# . 15555 1 90 . 1 1 17 17 TYR HE2 H 1 6.707 0.002 . 3 . . . . 17 Y HE# . 15555 1 91 . 1 1 18 18 ARG H H 1 8.137 0.002 . 1 . . . . 18 R HN . 15555 1 92 . 1 1 18 18 ARG HA H 1 4.298 0.003 . 1 . . . . 18 R HA . 15555 1 93 . 1 1 18 18 ARG HB2 H 1 1.643 0.001 . 1 . . . . 18 R HB2 . 15555 1 94 . 1 1 18 18 ARG HB3 H 1 1.519 0.002 . 1 . . . . 18 R HB3 . 15555 1 95 . 1 1 18 18 ARG HD2 H 1 3.118 0.004 . 2 . . . . 18 R HD# . 15555 1 96 . 1 1 18 18 ARG HD3 H 1 3.118 0.004 . 2 . . . . 18 R HD# . 15555 1 97 . 1 1 18 18 ARG HG2 H 1 1.319 0.001 . 2 . . . . 18 R HG# . 15555 1 98 . 1 1 18 18 ARG HG3 H 1 1.319 0.001 . 2 . . . . 18 R HG# . 15555 1 99 . 1 1 19 19 LEU H H 1 8 0.001 . 1 . . . . 19 L HN . 15555 1 100 . 1 1 19 19 LEU HA H 1 4.628 0.003 . 1 . . . . 19 L HA . 15555 1 101 . 1 1 19 19 LEU HB2 H 1 1.75 0.002 . 1 . . . . 19 L HB . 15555 1 102 . 1 1 19 19 LEU HB3 H 1 1.75 0.002 . 1 . . . . 19 L HB . 15555 1 103 . 1 1 19 19 LEU HD11 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 104 . 1 1 19 19 LEU HD12 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 105 . 1 1 19 19 LEU HD13 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 106 . 1 1 19 19 LEU HD21 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 107 . 1 1 19 19 LEU HD22 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 108 . 1 1 19 19 LEU HD23 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 109 . 1 1 19 19 LEU HG H 1 1.597 0.029 . 1 . . . . 19 L HG . 15555 1 110 . 1 1 20 20 PRO HA H 1 4.311 0.004 . 1 . . . . 20 P HA . 15555 1 111 . 1 1 20 20 PRO HB2 H 1 2.189 0.011 . 1 . . . . 20 P HB . 15555 1 112 . 1 1 20 20 PRO HB3 H 1 2.189 0.011 . 1 . . . . 20 P HB . 15555 1 113 . 1 1 20 20 PRO HD2 H 1 3.658 0.053 . 2 . . . . 20 P HD# . 15555 1 114 . 1 1 20 20 PRO HD3 H 1 3.658 0.053 . 2 . . . . 20 P HD# . 15555 1 115 . 1 1 20 20 PRO HG2 H 1 1.845 0.005 . 1 . . . . 20 P HG . 15555 1 116 . 1 1 20 20 PRO HG3 H 1 1.845 0.005 . 1 . . . . 20 P HG . 15555 1 117 . 1 1 21 21 GLY H H 1 7.61 0.002 . 1 . . . . 21 G HN . 15555 1 118 . 1 1 21 21 GLY HA2 H 1 3.903 0.067 . 2 . . . . 21 G HA# . 15555 1 119 . 1 1 21 21 GLY HA3 H 1 3.903 0.067 . 2 . . . . 21 G HA# . 15555 1 120 . 1 1 22 22 CYS H H 1 8.25 0.004 . 1 . . . . 22 C HN . 15555 1 121 . 1 1 22 22 CYS HA H 1 5.245 0.005 . 1 . . . . 22 C HA . 15555 1 122 . 1 1 22 22 CYS HB2 H 1 2.663 0.178 . 2 . . . . 22 C HB# . 15555 1 123 . 1 1 22 22 CYS HB3 H 1 2.663 0.178 . 2 . . . . 22 C HB# . 15555 1 124 . 1 1 23 23 PRO HA H 1 4.394 0.004 . 1 . . . . 23 P HA . 15555 1 125 . 1 1 23 23 PRO HB2 H 1 1.659 0.006 . 2 . . . . 23 P HB# . 15555 1 126 . 1 1 23 23 PRO HB3 H 1 1.659 0.006 . 2 . . . . 23 P HB# . 15555 1 127 . 1 1 23 23 PRO HD2 H 1 3.664 0.234 . 2 . . . . 23 P HD# . 15555 1 128 . 1 1 23 23 PRO HD3 H 1 3.664 0.234 . 2 . . . . 23 P HD# . 15555 1 129 . 1 1 23 23 PRO HG2 H 1 2.169 0.135 . 2 . . . . 23 P HG# . 15555 1 130 . 1 1 23 23 PRO HG3 H 1 2.169 0.135 . 2 . . . . 23 P HG# . 15555 1 131 . 1 1 24 24 ARG H H 1 8.583 0.002 . 1 . . . . 24 R HN . 15555 1 132 . 1 1 24 24 ARG HA H 1 4.147 0.005 . 1 . . . . 24 R HA . 15555 1 133 . 1 1 24 24 ARG HB2 H 1 1.811 0.007 . 1 . . . . 24 R HB . 15555 1 134 . 1 1 24 24 ARG HB3 H 1 1.811 0.007 . 1 . . . . 24 R HB . 15555 1 135 . 1 1 24 24 ARG HG2 H 1 1.575 0.047 . 2 . . . . 24 R HG# . 15555 1 136 . 1 1 24 24 ARG HG3 H 1 1.575 0.047 . 2 . . . . 24 R HG# . 15555 1 137 . 1 1 25 25 HIS H H 1 7.302 0.002 . 1 . . . . 25 H HN . 15555 1 138 . 1 1 25 25 HIS HA H 1 4.519 0.004 . 1 . . . . 25 H HA . 15555 1 139 . 1 1 25 25 HIS HB2 H 1 3.08 0.005 . 1 . . . . 25 H HB . 15555 1 140 . 1 1 25 25 HIS HB3 H 1 3.08 0.005 . 1 . . . . 25 H HB . 15555 1 141 . 1 1 25 25 HIS HD2 H 1 7.156 0.004 . 1 . . . . 25 H HD2 . 15555 1 142 . 1 1 26 26 PHE H H 1 8.873 0.003 . 1 . . . . 26 F HN . 15555 1 143 . 1 1 26 26 PHE HA H 1 4.61 0.002 . 1 . . . . 26 F HA . 15555 1 144 . 1 1 26 26 PHE HB2 H 1 2.986 0.006 . 1 . . . . 26 F HB . 15555 1 145 . 1 1 26 26 PHE HB3 H 1 2.986 0.006 . 1 . . . . 26 F HB . 15555 1 146 . 1 1 26 26 PHE HD1 H 1 7.246 0.004 . 3 . . . . 26 F HD# . 15555 1 147 . 1 1 26 26 PHE HD2 H 1 7.246 0.004 . 3 . . . . 26 F HD# . 15555 1 148 . 1 1 26 26 PHE HE1 H 1 7.271 0.004 . 3 . . . . 26 F HE# . 15555 1 149 . 1 1 26 26 PHE HE2 H 1 7.271 0.004 . 3 . . . . 26 F HE# . 15555 1 150 . 1 1 27 27 ASN H H 1 8.579 0.002 . 1 . . . . 27 N HN . 15555 1 151 . 1 1 27 27 ASN HA H 1 4.741 0.002 . 1 . . . . 27 N HA . 15555 1 152 . 1 1 27 27 ASN HB2 H 1 2.567 0.155 . 2 . . . . 27 N HB# . 15555 1 153 . 1 1 27 27 ASN HB3 H 1 2.567 0.155 . 2 . . . . 27 N HB# . 15555 1 154 . 1 1 27 27 ASN HD21 H 1 7.183 0.323 . 2 . . . . 27 N QD2 . 15555 1 155 . 1 1 27 27 ASN HD22 H 1 7.183 0.323 . 2 . . . . 27 N QD2 . 15555 1 156 . 1 1 28 28 PRO HA H 1 4.453 0.001 . 1 . . . . 28 P HA . 15555 1 157 . 1 1 28 28 PRO HB2 H 1 1.565 0.006 . 1 . . . . 28 P HB2 . 15555 1 158 . 1 1 28 28 PRO HB3 H 1 1.513 0.05 . 2 . . . . 28 P HB3 . 15555 1 159 . 1 1 28 28 PRO HD2 H 1 3.238 0.002 . 2 . . . . 28 P HD# . 15555 1 160 . 1 1 28 28 PRO HD3 H 1 3.238 0.002 . 2 . . . . 28 P HD# . 15555 1 161 . 1 1 28 28 PRO HG2 H 1 0.995 0.132 . 2 . . . . 28 P HG# . 15555 1 162 . 1 1 28 28 PRO HG3 H 1 0.995 0.132 . 2 . . . . 28 P HG# . 15555 1 163 . 1 1 29 29 VAL H H 1 8.082 0.004 . 1 . . . . 29 V HN . 15555 1 164 . 1 1 29 29 VAL HA H 1 4.621 0.001 . 1 . . . . 29 V HA . 15555 1 165 . 1 1 29 29 VAL HB H 1 2.002 0.004 . 1 . . . . 29 V HB . 15555 1 166 . 1 1 29 29 VAL HG11 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 167 . 1 1 29 29 VAL HG12 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 168 . 1 1 29 29 VAL HG13 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 169 . 1 1 29 29 VAL HG21 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 170 . 1 1 29 29 VAL HG22 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 171 . 1 1 29 29 VAL HG23 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 172 . 1 1 30 30 CYS H H 1 8.303 0.003 . 1 . . . . 30 C HN . 15555 1 173 . 1 1 30 30 CYS HA H 1 5.212 0.002 . 1 . . . . 30 C HA . 15555 1 174 . 1 1 30 30 CYS HB2 H 1 2.699 0.1 . 2 . . . . 30 C HB# . 15555 1 175 . 1 1 30 30 CYS HB3 H 1 2.699 0.1 . 2 . . . . 30 C HB# . 15555 1 176 . 1 1 31 31 GLY H H 1 9.261 0.001 . 1 . . . . 31 G HN . 15555 1 177 . 1 1 31 31 GLY HA2 H 1 4.457 0.551 . 2 . . . . 31 G HA# . 15555 1 178 . 1 1 31 31 GLY HA3 H 1 4.457 0.551 . 2 . . . . 31 G HA# . 15555 1 179 . 1 1 32 32 SER H H 1 8.992 0.001 . 1 . . . . 32 S HN . 15555 1 180 . 1 1 32 32 SER HA H 1 3.885 0.003 . 1 . . . . 32 S HA . 15555 1 181 . 1 1 32 32 SER HB2 H 1 3.613 0.396 . 2 . . . . 32 S HB# . 15555 1 182 . 1 1 32 32 SER HB3 H 1 3.613 0.396 . 2 . . . . 32 S HB# . 15555 1 183 . 1 1 33 33 ASP H H 1 8.252 0.003 . 1 . . . . 33 D HN . 15555 1 184 . 1 1 33 33 ASP HA H 1 4.455 0.003 . 1 . . . . 33 D HA . 15555 1 185 . 1 1 33 33 ASP HB2 H 1 2.859 0.225 . 2 . . . . 33 D HB# . 15555 1 186 . 1 1 33 33 ASP HB3 H 1 2.859 0.225 . 2 . . . . 33 D HB# . 15555 1 187 . 1 1 34 34 MET H H 1 8.849 0.002 . 1 . . . . 34 M HN . 15555 1 188 . 1 1 34 34 MET HA H 1 4.249 0.004 . 1 . . . . 34 M HA . 15555 1 189 . 1 1 34 34 MET HB2 H 1 2.229 0.004 . 2 . . . . 34 M HB# . 15555 1 190 . 1 1 34 34 MET HB3 H 1 2.229 0.004 . 2 . . . . 34 M HB# . 15555 1 191 . 1 1 35 35 SER H H 1 7.388 0.003 . 1 . . . . 35 S HN . 15555 1 192 . 1 1 35 35 SER HA H 1 4.568 0.004 . 1 . . . . 35 S HA . 15555 1 193 . 1 1 35 35 SER HB2 H 1 3.398 0.136 . 2 . . . . 35 S HB# . 15555 1 194 . 1 1 35 35 SER HB3 H 1 3.398 0.136 . 2 . . . . 35 S HB# . 15555 1 195 . 1 1 36 36 THR H H 1 8.453 0.051 . 1 . . . . 36 T HN . 15555 1 196 . 1 1 36 36 THR HA H 1 4.68 0.004 . 1 . . . . 36 T HA . 15555 1 197 . 1 1 36 36 THR HB H 1 3.886 0.001 . 1 . . . . 36 T HB . 15555 1 198 . 1 1 36 36 THR HG21 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 199 . 1 1 36 36 THR HG22 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 200 . 1 1 36 36 THR HG23 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 201 . 1 1 37 37 TYR H H 1 9.204 0.004 . 1 . . . . 37 Y HN . 15555 1 202 . 1 1 37 37 TYR HA H 1 4.368 0.006 . 1 . . . . 37 Y HA . 15555 1 203 . 1 1 37 37 TYR HB2 H 1 2.663 0.21 . 2 . . . . 37 Y HB# . 15555 1 204 . 1 1 37 37 TYR HB3 H 1 2.663 0.21 . 2 . . . . 37 Y HB# . 15555 1 205 . 1 1 37 37 TYR HD1 H 1 6.854 0.002 . 3 . . . . 37 Y HD# . 15555 1 206 . 1 1 37 37 TYR HD2 H 1 6.854 0.002 . 3 . . . . 37 Y HD# . 15555 1 207 . 1 1 37 37 TYR HE1 H 1 6.977 0.001 . 3 . . . . 37 Y HE# . 15555 1 208 . 1 1 37 37 TYR HE2 H 1 6.977 0.001 . 3 . . . . 37 Y HE# . 15555 1 209 . 1 1 38 38 ALA H H 1 8.682 0.001 . 1 . . . . 38 A HN . 15555 1 210 . 1 1 38 38 ALA HA H 1 4.6 0.007 . 1 . . . . 38 A HA . 15555 1 211 . 1 1 38 38 ALA HB1 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 212 . 1 1 38 38 ALA HB2 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 213 . 1 1 38 38 ALA HB3 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 214 . 1 1 39 39 ASN H H 1 8.654 0.002 . 1 . . . . 39 N HN . 15555 1 215 . 1 1 39 39 ASN HA H 1 4.625 0.004 . 1 . . . . 39 N HA . 15555 1 216 . 1 1 39 39 ASN HD21 H 1 7.163 0.285 . 2 . . . . 39 N QD2 . 15555 1 217 . 1 1 39 39 ASN HD22 H 1 7.163 0.285 . 2 . . . . 39 N QD2 . 15555 1 218 . 1 1 40 40 GLU H H 1 8.314 0.004 . 1 . . . . 40 E HN . 15555 1 219 . 1 1 40 40 GLU HA H 1 4.334 0.002 . 1 . . . . 40 E HA . 15555 1 220 . 1 1 40 40 GLU HB2 H 1 2.542 0.004 . 1 . . . . 40 E HB . 15555 1 221 . 1 1 40 40 GLU HB3 H 1 2.542 0.004 . 1 . . . . 40 E HB . 15555 1 222 . 1 1 40 40 GLU HG2 H 1 3.001 0.006 . 1 . . . . 40 E HG . 15555 1 223 . 1 1 40 40 GLU HG3 H 1 3.001 0.006 . 1 . . . . 40 E HG . 15555 1 224 . 1 1 41 41 CYS H H 1 8.213 0.006 . 1 . . . . 41 C HN . 15555 1 225 . 1 1 41 41 CYS HA H 1 3.783 0.008 . 1 . . . . 41 C HA . 15555 1 226 . 1 1 41 41 CYS HB2 H 1 1.335 0.004 . 1 . . . . 41 C HB . 15555 1 227 . 1 1 41 41 CYS HB3 H 1 1.335 0.004 . 1 . . . . 41 C HB . 15555 1 228 . 1 1 42 42 THR H H 1 8.282 0.001 . 1 . . . . 42 T HN . 15555 1 229 . 1 1 42 42 THR HA H 1 4.314 0.003 . 1 . . . . 42 T HA . 15555 1 230 . 1 1 42 42 THR HG21 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 231 . 1 1 42 42 THR HG22 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 232 . 1 1 42 42 THR HG23 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 233 . 1 1 43 43 LEU H H 1 7.235 0.005 . 1 . . . . 43 L HN . 15555 1 234 . 1 1 43 43 LEU HA H 1 3.364 0.002 . 1 . . . . 43 L HA . 15555 1 235 . 1 1 43 43 LEU HB2 H 1 1.439 0.343 . 2 . . . . 43 L HB# . 15555 1 236 . 1 1 43 43 LEU HB3 H 1 1.439 0.343 . 2 . . . . 43 L HB# . 15555 1 237 . 1 1 43 43 LEU HD11 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 238 . 1 1 43 43 LEU HD12 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 239 . 1 1 43 43 LEU HD13 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 240 . 1 1 43 43 LEU HD21 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 241 . 1 1 43 43 LEU HD22 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 242 . 1 1 43 43 LEU HD23 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 243 . 1 1 43 43 LEU HG H 1 0.794 0.005 . 1 . . . . 43 L HG . 15555 1 244 . 1 1 44 44 CYS H H 1 8.325 0.001 . 1 . . . . 44 C HN . 15555 1 245 . 1 1 44 44 CYS HA H 1 4.225 0.005 . 1 . . . . 44 C HA . 15555 1 246 . 1 1 44 44 CYS HB2 H 1 3.038 0.127 . 2 . . . . 44 C HB# . 15555 1 247 . 1 1 44 44 CYS HB3 H 1 3.038 0.127 . 2 . . . . 44 C HB# . 15555 1 248 . 1 1 45 45 MET H H 1 8.336 0.002 . 1 . . . . 45 M HN . 15555 1 249 . 1 1 45 45 MET HA H 1 4.136 0.005 . 1 . . . . 45 M HA . 15555 1 250 . 1 1 45 45 MET HB2 H 1 2.055 0.022 . 1 . . . . 45 M HB . 15555 1 251 . 1 1 45 45 MET HB3 H 1 2.055 0.022 . 1 . . . . 45 M HB . 15555 1 252 . 1 1 45 45 MET HG2 H 1 2.36 0.143 . 2 . . . . 45 M HG# . 15555 1 253 . 1 1 45 45 MET HG3 H 1 2.36 0.143 . 2 . . . . 45 M HG# . 15555 1 254 . 1 1 46 46 LYS H H 1 7.558 0.002 . 1 . . . . 46 K HN . 15555 1 255 . 1 1 46 46 LYS HA H 1 4.152 0.005 . 1 . . . . 46 K HA . 15555 1 256 . 1 1 46 46 LYS HB2 H 1 2.103 0.007 . 1 . . . . 46 K HB . 15555 1 257 . 1 1 46 46 LYS HB3 H 1 2.103 0.007 . 1 . . . . 46 K HB . 15555 1 258 . 1 1 46 46 LYS HG2 H 1 1.941 0.007 . 1 . . . . 46 K HG . 15555 1 259 . 1 1 46 46 LYS HG3 H 1 1.941 0.007 . 1 . . . . 46 K HG . 15555 1 260 . 1 1 47 47 ILE H H 1 8.145 0.001 . 1 . . . . 47 I HN . 15555 1 261 . 1 1 47 47 ILE HA H 1 3.697 0.003 . 1 . . . . 47 I HA . 15555 1 262 . 1 1 47 47 ILE HB H 1 2.01 0.004 . 1 . . . . 47 I HB . 15555 1 263 . 1 1 47 47 ILE HG12 H 1 1.07 0.095 . 2 . . . . 47 I HG1# . 15555 1 264 . 1 1 47 47 ILE HG13 H 1 1.07 0.095 . 2 . . . . 47 I HG1# . 15555 1 265 . 1 1 47 47 ILE HG21 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 266 . 1 1 47 47 ILE HG22 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 267 . 1 1 47 47 ILE HG23 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 268 . 1 1 48 48 ARG H H 1 7.898 0.004 . 1 . . . . 48 R HN . 15555 1 269 . 1 1 48 48 ARG HA H 1 3.978 0.003 . 1 . . . . 48 R HA . 15555 1 270 . 1 1 48 48 ARG HB2 H 1 1.713 0.005 . 1 . . . . 48 R HB . 15555 1 271 . 1 1 48 48 ARG HB3 H 1 1.713 0.005 . 1 . . . . 48 R HB . 15555 1 272 . 1 1 48 48 ARG HG2 H 1 0.839 0.005 . 1 . . . . 48 R HG . 15555 1 273 . 1 1 48 48 ARG HG3 H 1 0.839 0.005 . 1 . . . . 48 R HG . 15555 1 274 . 1 1 49 49 GLU H H 1 8.146 0.002 . 1 . . . . 49 E HN . 15555 1 275 . 1 1 49 49 GLU HA H 1 4.144 0.008 . 1 . . . . 49 E HA . 15555 1 276 . 1 1 49 49 GLU HB2 H 1 2.113 0.004 . 1 . . . . 49 E HB . 15555 1 277 . 1 1 49 49 GLU HB3 H 1 2.113 0.004 . 1 . . . . 49 E HB . 15555 1 278 . 1 1 49 49 GLU HG2 H 1 2.563 0.055 . 2 . . . . 49 E HG# . 15555 1 279 . 1 1 49 49 GLU HG3 H 1 2.563 0.055 . 2 . . . . 49 E HG# . 15555 1 280 . 1 1 50 50 GLY H H 1 8.056 0.001 . 1 . . . . 50 G HN . 15555 1 281 . 1 1 50 50 GLY HA2 H 1 4.052 0.002 . 1 . . . . 50 G HA . 15555 1 282 . 1 1 50 50 GLY HA3 H 1 4.052 0.002 . 1 . . . . 50 G HA . 15555 1 283 . 1 1 51 51 GLY H H 1 7.863 0.005 . 1 . . . . 51 G HN . 15555 1 284 . 1 1 51 51 GLY HA2 H 1 3.816 0.003 . 1 . . . . 51 G HA . 15555 1 285 . 1 1 51 51 GLY HA3 H 1 3.816 0.003 . 1 . . . . 51 G HA . 15555 1 286 . 1 1 52 52 HIS H H 1 7.963 0.005 . 1 . . . . 52 H HN . 15555 1 287 . 1 1 52 52 HIS HA H 1 4.736 0.008 . 1 . . . . 52 H HA . 15555 1 288 . 1 1 52 52 HIS HB2 H 1 3.03 0.064 . 2 . . . . 52 H HB# . 15555 1 289 . 1 1 52 52 HIS HB3 H 1 3.03 0.064 . 2 . . . . 52 H HB# . 15555 1 290 . 1 1 53 53 ASN H H 1 8.81 0.004 . 1 . . . . 53 N HN . 15555 1 291 . 1 1 53 53 ASN HA H 1 4.436 0.006 . 1 . . . . 53 N HA . 15555 1 292 . 1 1 53 53 ASN HB2 H 1 2.668 0.009 . 1 . . . . 53 N HB . 15555 1 293 . 1 1 53 53 ASN HB3 H 1 2.668 0.009 . 1 . . . . 53 N HB . 15555 1 294 . 1 1 53 53 ASN HD21 H 1 7.142 0.385 . 2 . . . . 53 N QD2 . 15555 1 295 . 1 1 53 53 ASN HD22 H 1 7.142 0.385 . 2 . . . . 53 N QD2 . 15555 1 296 . 1 1 54 54 ILE H H 1 6.778 0.003 . 1 . . . . 54 I HN . 15555 1 297 . 1 1 54 54 ILE HA H 1 3.786 0.005 . 1 . . . . 54 I HA . 15555 1 298 . 1 1 54 54 ILE HB H 1 1.348 0.005 . 1 . . . . 54 I HB . 15555 1 299 . 1 1 54 54 ILE HG12 H 1 0.705 0.027 . 2 . . . . 54 I HG1# . 15555 1 300 . 1 1 54 54 ILE HG13 H 1 0.705 0.027 . 2 . . . . 54 I HG1# . 15555 1 301 . 1 1 54 54 ILE HG21 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 302 . 1 1 54 54 ILE HG22 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 303 . 1 1 54 54 ILE HG23 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 304 . 1 1 55 55 LYS H H 1 8.1 0.002 . 1 . . . . 55 K HN . 15555 1 305 . 1 1 55 55 LYS HA H 1 4.592 0.004 . 1 . . . . 55 K HA . 15555 1 306 . 1 1 55 55 LYS HB2 H 1 1.455 0.209 . 2 . . . . 55 K HB# . 15555 1 307 . 1 1 55 55 LYS HB3 H 1 1.455 0.209 . 2 . . . . 55 K HB# . 15555 1 308 . 1 1 55 55 LYS HG2 H 1 1.33 0.081 . 2 . . . . 55 K HG# . 15555 1 309 . 1 1 55 55 LYS HG3 H 1 1.33 0.081 . 2 . . . . 55 K HG# . 15555 1 310 . 1 1 56 56 ILE H H 1 8.898 0.003 . 1 . . . . 56 I HN . 15555 1 311 . 1 1 56 56 ILE HA H 1 4.19 0.003 . 1 . . . . 56 I HA . 15555 1 312 . 1 1 56 56 ILE HB H 1 1.539 0.006 . 1 . . . . 56 I HB . 15555 1 313 . 1 1 56 56 ILE HG21 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 314 . 1 1 56 56 ILE HG22 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 315 . 1 1 56 56 ILE HG23 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 316 . 1 1 57 57 ILE H H 1 8.835 0.003 . 1 . . . . 57 I HN . 15555 1 317 . 1 1 57 57 ILE HA H 1 4.005 0.004 . 1 . . . . 57 I HA . 15555 1 318 . 1 1 57 57 ILE HB H 1 1.465 0.004 . 1 . . . . 57 I HB . 15555 1 319 . 1 1 57 57 ILE HD11 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 320 . 1 1 57 57 ILE HD12 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 321 . 1 1 57 57 ILE HD13 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 322 . 1 1 57 57 ILE HG12 H 1 0.503 0.117 . 2 . . . . 57 I HG1# . 15555 1 323 . 1 1 57 57 ILE HG13 H 1 0.503 0.117 . 2 . . . . 57 I HG1# . 15555 1 324 . 1 1 57 57 ILE HG21 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 325 . 1 1 57 57 ILE HG22 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 326 . 1 1 57 57 ILE HG23 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 327 . 1 1 58 58 ARG H H 1 7.161 0.002 . 1 . . . . 58 R HN . 15555 1 328 . 1 1 58 58 ARG HA H 1 4.316 0.008 . 1 . . . . 58 R HA . 15555 1 329 . 1 1 58 58 ARG HB2 H 1 1.905 0.006 . 1 . . . . 58 R HB2 . 15555 1 330 . 1 1 58 58 ARG HB3 H 1 1.678 0.005 . 1 . . . . 58 R HB3 . 15555 1 331 . 1 1 58 58 ARG HG2 H 1 1.231 0.023 . 2 . . . . 58 R HG# . 15555 1 332 . 1 1 58 58 ARG HG3 H 1 1.231 0.023 . 2 . . . . 58 R HG# . 15555 1 333 . 1 1 59 59 ASN H H 1 8.669 0.002 . 1 . . . . 59 N HN . 15555 1 334 . 1 1 59 59 ASN HA H 1 4.804 0.001 . 1 . . . . 59 N HA . 15555 1 335 . 1 1 59 59 ASN HB2 H 1 2.699 0.108 . 2 . . . . 59 N HB# . 15555 1 336 . 1 1 59 59 ASN HB3 H 1 2.699 0.108 . 2 . . . . 59 N HB# . 15555 1 337 . 1 1 59 59 ASN HD21 H 1 7.117 0.372 . 2 . . . . 59 N QD2 . 15555 1 338 . 1 1 59 59 ASN HD22 H 1 7.117 0.372 . 2 . . . . 59 N QD2 . 15555 1 339 . 1 1 60 60 GLY H H 1 7.87 0.003 . 1 . . . . 60 G HN . 15555 1 340 . 1 1 60 60 GLY HA2 H 1 3.769 0.277 . 2 . . . . 60 G HA# . 15555 1 341 . 1 1 60 60 GLY HA3 H 1 3.769 0.277 . 2 . . . . 60 G HA# . 15555 1 342 . 1 1 62 62 CYS H H 1 8.067 0.004 . 1 . . . . 62 C HN . 15555 1 343 . 1 1 62 62 CYS HA H 1 5.163 0.007 . 1 . . . . 62 C HA . 15555 1 344 . 1 1 62 62 CYS HB2 H 1 2.626 0.15 . 2 . . . . 62 C HB# . 15555 1 345 . 1 1 62 62 CYS HB3 H 1 2.626 0.15 . 2 . . . . 62 C HB# . 15555 1 stop_ save_