data_5383 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5383 _Entry.Title ; The CXCR3 binding chemokine IP-10/CXCL10: Structure and receptor interactions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-06-04 _Entry.Accession_date 2002-06-04 _Entry.Last_release_date 2002-06-04 _Entry.Original_release_date 2002-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Valerie Booth . . . . 5383 2 David Keizer . W. . . 5383 3 Monique Kamphuis . B. . . 5383 4 Ian Clark-Lewis . . . . 5383 5 Brian Sykes . D. . . 5383 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5383 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 362 5383 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 3 . . 2008-08-12 2002-06-04 update BMRB 'Updating non-standard residue' 5383 2 . . 2008-07-17 2002-06-04 update BMRB 'Updating non-standard residue' 5383 1 . . 2003-01-06 2002-06-04 original author . 5383 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5383 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22163955 _Citation.DOI . _Citation.PubMed_ID 12173928 _Citation.Full_citation . _Citation.Title ; The CXCR3 Binding Chemokine IP-10/CXCL10: Structure and Receptor Interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 33 _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 10418 _Citation.Page_last 10425 _Citation.Year 2002 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Valerie Booth . . . . 5383 1 2 David Keizer . W. . . 5383 1 3 Monique Kamphuis . B. . . 5383 1 4 Ian Clark-Lewis . . . . 5383 1 5 Brian Sykes . D. . . 5383 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical shift mapping' 5383 1 chemokine 5383 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_CXCL10 _Assembly.Sf_category assembly _Assembly.Sf_framecode CXCL10 _Assembly.Entry_ID 5383 _Assembly.ID 1 _Assembly.Name IP-10 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5383 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IP-10 1 $IP-10 . . . native . . . . . 5383 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_asym_ID_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_asym_ID_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 9 9 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 5383 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . . . 5383 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LV9 . . . . . none 5383 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CXCL10 abbreviation 5383 1 IP-10 system 5383 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IP-10 _Entity.Sf_category entity _Entity.Sf_framecode IP-10 _Entity.Entry_ID 5383 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IP-10 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VPLSRTVRCTCISISNQPVN PRSLEKXEIIPASQFCPRVE IIATMKKKGEKRCLNPESKA IKNLLKAVSKEMSKRSP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Mutant: NMeLeu 27' _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2007-08-23 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 . no PDB 1LV9 . 'A Chain A, Cxcr3 Binding ChemokineIp-10CXCL10' . . . . . 100.00 77 100 100 4e-36 . . . . 5383 1 . no PDB 1O7Y . 'A Chain A, Crystal Structure Of Ip-10 M-Form' . . . . . 100.00 77 99 99 4e-36 . . . . 5383 1 . no PDB 1O7Z . 'A Chain A, Crystal Structure Of Ip-10 T-Form' . . . . . 100.00 77 99 99 4e-36 . . . . 5383 1 . no PDB 1O80 . 'A Chain A, Crystal Structure Of Ip-10 H-Form' . . . . . 100.00 77 99 99 4e-36 . . . . 5383 1 . no EMBL CAA26370.1 . 'gamma-interferon inducible earlyresponse polypeptide precursor [Homo sapiens]' . . . . . 78.57 98 99 99 4e-36 . . . . 5383 1 . no PRF 1107274A . 'interferon gamma' . . . . . 78.57 98 99 99 4e-36 . . . . 5383 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CXCL10 variant 5383 1 IP-10 abbreviation 5383 1 IP-10 common 5383 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 . VAL . 5383 1 2 . PRO . 5383 1 3 . LEU . 5383 1 4 . SER . 5383 1 5 . ARG . 5383 1 6 . THR . 5383 1 7 . VAL . 5383 1 8 . ARG . 5383 1 9 . CYS . 5383 1 10 . THR . 5383 1 11 . CYS . 5383 1 12 . ILE . 5383 1 13 . SER . 5383 1 14 . ILE . 5383 1 15 . SER . 5383 1 16 . ASN . 5383 1 17 . GLN . 5383 1 18 . PRO . 5383 1 19 . VAL . 5383 1 20 . ASN . 5383 1 21 . PRO . 5383 1 22 . ARG . 5383 1 23 . SER . 5383 1 24 . LEU . 5383 1 25 . GLU . 5383 1 26 . LYS . 5383 1 27 . MLE . 5383 1 28 . GLU . 5383 1 29 . ILE . 5383 1 30 . ILE . 5383 1 31 . PRO . 5383 1 32 . ALA . 5383 1 33 . SER . 5383 1 34 . GLN . 5383 1 35 . PHE . 5383 1 36 . CYS . 5383 1 37 . PRO . 5383 1 38 . ARG . 5383 1 39 . VAL . 5383 1 40 . GLU . 5383 1 41 . ILE . 5383 1 42 . ILE . 5383 1 43 . ALA . 5383 1 44 . THR . 5383 1 45 . MET . 5383 1 46 . LYS . 5383 1 47 . LYS . 5383 1 48 . LYS . 5383 1 49 . GLY . 5383 1 50 . GLU . 5383 1 51 . LYS . 5383 1 52 . ARG . 5383 1 53 . CYS . 5383 1 54 . LEU . 5383 1 55 . ASN . 5383 1 56 . PRO . 5383 1 57 . GLU . 5383 1 58 . SER . 5383 1 59 . LYS . 5383 1 60 . ALA . 5383 1 61 . ILE . 5383 1 62 . LYS . 5383 1 63 . ASN . 5383 1 64 . LEU . 5383 1 65 . LEU . 5383 1 66 . LYS . 5383 1 67 . ALA . 5383 1 68 . VAL . 5383 1 69 . SER . 5383 1 70 . LYS . 5383 1 71 . GLU . 5383 1 72 . MET . 5383 1 73 . SER . 5383 1 74 . LYS . 5383 1 75 . ARG . 5383 1 76 . SER . 5383 1 77 . PRO . 5383 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 . VAL 1 1 5383 1 . PRO 2 2 5383 1 . LEU 3 3 5383 1 . SER 4 4 5383 1 . ARG 5 5 5383 1 . THR 6 6 5383 1 . VAL 7 7 5383 1 . ARG 8 8 5383 1 . CYS 9 9 5383 1 . THR 10 10 5383 1 . CYS 11 11 5383 1 . ILE 12 12 5383 1 . SER 13 13 5383 1 . ILE 14 14 5383 1 . SER 15 15 5383 1 . ASN 16 16 5383 1 . GLN 17 17 5383 1 . PRO 18 18 5383 1 . VAL 19 19 5383 1 . ASN 20 20 5383 1 . PRO 21 21 5383 1 . ARG 22 22 5383 1 . SER 23 23 5383 1 . LEU 24 24 5383 1 . GLU 25 25 5383 1 . LYS 26 26 5383 1 . MLE 27 27 5383 1 . GLU 28 28 5383 1 . ILE 29 29 5383 1 . ILE 30 30 5383 1 . PRO 31 31 5383 1 . ALA 32 32 5383 1 . SER 33 33 5383 1 . GLN 34 34 5383 1 . PHE 35 35 5383 1 . CYS 36 36 5383 1 . PRO 37 37 5383 1 . ARG 38 38 5383 1 . VAL 39 39 5383 1 . GLU 40 40 5383 1 . ILE 41 41 5383 1 . ILE 42 42 5383 1 . ALA 43 43 5383 1 . THR 44 44 5383 1 . MET 45 45 5383 1 . LYS 46 46 5383 1 . LYS 47 47 5383 1 . LYS 48 48 5383 1 . GLY 49 49 5383 1 . GLU 50 50 5383 1 . LYS 51 51 5383 1 . ARG 52 52 5383 1 . CYS 53 53 5383 1 . LEU 54 54 5383 1 . ASN 55 55 5383 1 . PRO 56 56 5383 1 . GLU 57 57 5383 1 . SER 58 58 5383 1 . LYS 59 59 5383 1 . ALA 60 60 5383 1 . ILE 61 61 5383 1 . LYS 62 62 5383 1 . ASN 63 63 5383 1 . LEU 64 64 5383 1 . LEU 65 65 5383 1 . LYS 66 66 5383 1 . ALA 67 67 5383 1 . VAL 68 68 5383 1 . SER 69 69 5383 1 . LYS 70 70 5383 1 . GLU 71 71 5383 1 . MET 72 72 5383 1 . SER 73 73 5383 1 . LYS 74 74 5383 1 . ARG 75 75 5383 1 . SER 76 76 5383 1 . PRO 77 77 5383 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 5383 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IP-10 . . . . . . . . . . . . . . . . . . . . . . . . . 5383 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 5383 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IP-10 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5383 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 5383 _Chem_comp.ID MLE _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLLEUCINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code MLE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 15:09:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 5383 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 5383 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 5383 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 5383 MLE InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 5383 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 5383 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 5383 MLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-4-methyl-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 5383 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 5383 MLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 51.861 . 48.436 . 17.324 . -0.519 -1.417 -0.519 1 . 5383 MLE CN . CN . . C . . N 0 . . . . no no . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 5383 MLE CA . CA . . C . . S 0 . . . . no no . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 5383 MLE CB . CB . . C . . N 0 . . . . no no . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 5383 MLE CG . CG . . C . . N 0 . . . . no no . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 5383 MLE CD1 . CD1 . . C . . N 0 . . . . no no . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 5383 MLE CD2 . CD2 . . C . . N 0 . . . . no no . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 5383 MLE C . C . . C . . N 0 . . . . no no . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 5383 MLE O . O . . O . . N 0 . . . . no no . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 5383 MLE OXT . OXT . . O . . N 0 . . . . no yes . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 5383 MLE H . H . . H . . N 0 . . . . no yes . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 5383 MLE HN1 . HN1 . . H . . N 0 . . . . no no . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 5383 MLE HN2 . HN2 . . H . . N 0 . . . . no no . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 5383 MLE HN3 . HN3 . . H . . N 0 . . . . no no . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 5383 MLE HA . HA . . H . . N 0 . . . . no no . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 5383 MLE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 5383 MLE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 5383 MLE HG . HG . . H . . N 0 . . . . no no . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 5383 MLE HD11 . HD11 . . H . . N 0 . . . . no no . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 5383 MLE HD12 . HD12 . . H . . N 0 . . . . no no . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 5383 MLE HD13 . HD13 . . H . . N 0 . . . . no no . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 5383 MLE HD21 . HD21 . . H . . N 0 . . . . no no . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 5383 MLE HD22 . HD22 . . H . . N 0 . . . . no no . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 5383 MLE HD23 . HD23 . . H . . N 0 . . . . no no . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 5383 MLE HXT . HXT . . H . . N 0 . . . . no yes . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 5383 MLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 5383 MLE 2 . SING N CA no N 2 . 5383 MLE 3 . SING N H no N 3 . 5383 MLE 4 . SING CN HN1 no N 4 . 5383 MLE 5 . SING CN HN2 no N 5 . 5383 MLE 6 . SING CN HN3 no N 6 . 5383 MLE 7 . SING CA CB no N 7 . 5383 MLE 8 . SING CA C no N 8 . 5383 MLE 9 . SING CA HA no N 9 . 5383 MLE 10 . SING CB CG no N 10 . 5383 MLE 11 . SING CB HB2 no N 11 . 5383 MLE 12 . SING CB HB3 no N 12 . 5383 MLE 13 . SING CG CD1 no N 13 . 5383 MLE 14 . SING CG CD2 no N 14 . 5383 MLE 15 . SING CG HG no N 15 . 5383 MLE 16 . SING CD1 HD11 no N 16 . 5383 MLE 17 . SING CD1 HD12 no N 17 . 5383 MLE 18 . SING CD1 HD13 no N 18 . 5383 MLE 19 . SING CD2 HD21 no N 19 . 5383 MLE 20 . SING CD2 HD22 no N 20 . 5383 MLE 21 . SING CD2 HD23 no N 21 . 5383 MLE 22 . DOUB C O no N 22 . 5383 MLE 23 . SING C OXT no N 23 . 5383 MLE 24 . SING OXT HXT no N 24 . 5383 MLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5383 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IP-10 . . . 1 $IP-10 . . 2 . . mM . . . . 5383 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5383 _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 5.0 0.1 n/a 5383 1 temperature 303 0.1 K 5383 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5383 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . 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 5383 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5383 _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 Varian INOVA . 800 . . . 5383 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 5383 _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' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5383 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5383 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5383 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5383 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_IP-10_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode IP-10_cs _Assigned_chem_shift_list.Entry_ID 5383 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 . 5383 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 5383 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.Ambiguity_set_ID _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 7 7 VAL H H 1 8.050 0.02 . . . . . . . . . . . 5383 1 2 . 1 1 7 7 VAL HA H 1 4.260 0.02 . . . . . . . . . . . 5383 1 3 . 1 1 7 7 VAL HB H 1 2.080 0.02 . . . . . . . . . . . 5383 1 4 . 1 1 7 7 VAL HG21 H 1 0.920 0.02 . . . . . . . . . . . 5383 1 5 . 1 1 7 7 VAL HG22 H 1 0.920 0.02 . . . . . . . . . . . 5383 1 6 . 1 1 7 7 VAL HG23 H 1 0.920 0.02 . . . . . . . . . . . 5383 1 7 . 1 1 7 7 VAL HG11 H 1 0.950 0.02 . . . . . . . . . . . 5383 1 8 . 1 1 7 7 VAL HG12 H 1 0.950 0.02 . . . . . . . . . . . 5383 1 9 . 1 1 7 7 VAL HG13 H 1 0.950 0.02 . . . . . . . . . . . 5383 1 10 . 1 1 8 8 ARG H H 1 8.580 0.02 . . . . . . . . . . . 5383 1 11 . 1 1 8 8 ARG HA H 1 4.680 0.02 . . . . . . . . . . . 5383 1 12 . 1 1 8 8 ARG HB2 H 1 1.990 0.02 . . . . . . . . . . . 5383 1 13 . 1 1 8 8 ARG HB3 H 1 1.990 0.02 . . . . . . . . . . . 5383 1 14 . 1 1 8 8 ARG HG3 H 1 1.690 0.02 . . . . . . . . . . . 5383 1 15 . 1 1 8 8 ARG HG2 H 1 1.560 0.02 . . . . . . . . . . . 5383 1 16 . 1 1 9 9 CYS H H 1 8.050 0.02 . . . . . . . . . . . 5383 1 17 . 1 1 9 9 CYS HA H 1 4.720 0.02 . . . . . . . . . . . 5383 1 18 . 1 1 9 9 CYS HB3 H 1 3.810 0.02 . . . . . . . . . . . 5383 1 19 . 1 1 9 9 CYS HB2 H 1 2.700 0.02 . . . . . . . . . . . 5383 1 20 . 1 1 10 10 THR H H 1 10.470 0.02 . . . . . . . . . . . 5383 1 21 . 1 1 10 10 THR HA H 1 4.250 0.02 . . . . . . . . . . . 5383 1 22 . 1 1 10 10 THR HB H 1 4.140 0.02 . . . . . . . . . . . 5383 1 23 . 1 1 10 10 THR HG21 H 1 1.180 0.02 . . . . . . . . . . . 5383 1 24 . 1 1 10 10 THR HG22 H 1 1.180 0.02 . . . . . . . . . . . 5383 1 25 . 1 1 10 10 THR HG23 H 1 1.180 0.02 . . . . . . . . . . . 5383 1 26 . 1 1 11 11 CYS H H 1 9.360 0.02 . . . . . . . . . . . 5383 1 27 . 1 1 11 11 CYS HA H 1 4.570 0.02 . . . . . . . . . . . 5383 1 28 . 1 1 11 11 CYS HB3 H 1 2.760 0.02 . . . . . . . . . . . 5383 1 29 . 1 1 11 11 CYS HB2 H 1 3.280 0.02 . . . . . . . . . . . 5383 1 30 . 1 1 12 12 ILE H H 1 8.680 0.02 . . . . . . . . . . . 5383 1 31 . 1 1 12 12 ILE HA H 1 4.110 0.02 . . . . . . . . . . . 5383 1 32 . 1 1 12 12 ILE HB H 1 1.940 0.02 . . . . . . . . . . . 5383 1 33 . 1 1 12 12 ILE HG12 H 1 1.250 0.02 . . . . . . . . . . . 5383 1 34 . 1 1 12 12 ILE HG13 H 1 1.250 0.02 . . . . . . . . . . . 5383 1 35 . 1 1 13 13 SER H H 1 7.800 0.02 . . . . . . . . . . . 5383 1 36 . 1 1 13 13 SER HA H 1 4.620 0.02 . . . . . . . . . . . 5383 1 37 . 1 1 13 13 SER HB2 H 1 3.800 0.02 . . . . . . . . . . . 5383 1 38 . 1 1 13 13 SER HB3 H 1 3.800 0.02 . . . . . . . . . . . 5383 1 39 . 1 1 14 14 ILE H H 1 8.500 0.02 . . . . . . . . . . . 5383 1 40 . 1 1 14 14 ILE HA H 1 4.230 0.02 . . . . . . . . . . . 5383 1 41 . 1 1 14 14 ILE HB H 1 1.720 0.02 . . . . . . . . . . . 5383 1 42 . 1 1 14 14 ILE HG21 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 43 . 1 1 14 14 ILE HG22 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 44 . 1 1 14 14 ILE HG23 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 45 . 1 1 15 15 SER H H 1 8.710 0.02 . . . . . . . . . . . 5383 1 46 . 1 1 15 15 SER HA H 1 4.640 0.02 . . . . . . . . . . . 5383 1 47 . 1 1 15 15 SER HB3 H 1 4.000 0.02 . . . . . . . . . . . 5383 1 48 . 1 1 15 15 SER HB2 H 1 3.840 0.02 . . . . . . . . . . . 5383 1 49 . 1 1 16 16 ASN H H 1 8.960 0.02 . . . . . . . . . . . 5383 1 50 . 1 1 16 16 ASN HA H 1 4.970 0.02 . . . . . . . . . . . 5383 1 51 . 1 1 16 16 ASN HB3 H 1 3.010 0.02 . . . . . . . . . . . 5383 1 52 . 1 1 16 16 ASN HB2 H 1 2.790 0.02 . . . . . . . . . . . 5383 1 53 . 1 1 17 17 GLN H H 1 7.930 0.02 . . . . . . . . . . . 5383 1 54 . 1 1 17 17 GLN HA H 1 4.590 0.02 . . . . . . . . . . . 5383 1 55 . 1 1 17 17 GLN HB3 H 1 2.070 0.02 . . . . . . . . . . . 5383 1 56 . 1 1 17 17 GLN HB2 H 1 1.870 0.02 . . . . . . . . . . . 5383 1 57 . 1 1 17 17 GLN HG2 H 1 2.430 0.02 . . . . . . . . . . . 5383 1 58 . 1 1 17 17 GLN HG3 H 1 2.430 0.02 . . . . . . . . . . . 5383 1 59 . 1 1 18 18 PRO HA H 1 4.320 0.02 . . . . . . . . . . . 5383 1 60 . 1 1 18 18 PRO HB3 H 1 2.050 0.02 . . . . . . . . . . . 5383 1 61 . 1 1 18 18 PRO HB2 H 1 2.200 0.02 . . . . . . . . . . . 5383 1 62 . 1 1 18 18 PRO HG3 H 1 1.900 0.02 . . . . . . . . . . . 5383 1 63 . 1 1 18 18 PRO HG2 H 1 1.990 0.02 . . . . . . . . . . . 5383 1 64 . 1 1 18 18 PRO HD3 H 1 3.680 0.02 . . . . . . . . . . . 5383 1 65 . 1 1 18 18 PRO HD2 H 1 3.830 0.02 . . . . . . . . . . . 5383 1 66 . 1 1 19 19 VAL H H 1 7.550 0.02 . . . . . . . . . . . 5383 1 67 . 1 1 19 19 VAL HA H 1 4.250 0.02 . . . . . . . . . . . 5383 1 68 . 1 1 19 19 VAL HB H 1 1.870 0.02 . . . . . . . . . . . 5383 1 69 . 1 1 19 19 VAL HG11 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 70 . 1 1 19 19 VAL HG12 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 71 . 1 1 19 19 VAL HG13 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 72 . 1 1 19 19 VAL HG21 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 73 . 1 1 19 19 VAL HG22 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 74 . 1 1 19 19 VAL HG23 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 75 . 1 1 20 20 ASN H H 1 8.550 0.02 . . . . . . . . . . . 5383 1 76 . 1 1 20 20 ASN HA H 1 4.920 0.02 . . . . . . . . . . . 5383 1 77 . 1 1 20 20 ASN HB3 H 1 2.810 0.02 . . . . . . . . . . . 5383 1 78 . 1 1 20 20 ASN HB2 H 1 2.920 0.02 . . . . . . . . . . . 5383 1 79 . 1 1 20 20 ASN HD21 H 1 7.550 0.02 . . . . . . . . . . . 5383 1 80 . 1 1 20 20 ASN HD22 H 1 6.950 0.02 . . . . . . . . . . . 5383 1 81 . 1 1 21 21 PRO HB2 H 1 2.140 0.02 . . . . . . . . . . . 5383 1 82 . 1 1 21 21 PRO HB3 H 1 2.140 0.02 . . . . . . . . . . . 5383 1 83 . 1 1 21 21 PRO HG2 H 1 1.930 0.02 . . . . . . . . . . . 5383 1 84 . 1 1 21 21 PRO HG3 H 1 1.930 0.02 . . . . . . . . . . . 5383 1 85 . 1 1 21 21 PRO HD3 H 1 4.000 0.02 . . . . . . . . . . . 5383 1 86 . 1 1 21 21 PRO HD2 H 1 3.880 0.02 . . . . . . . . . . . 5383 1 87 . 1 1 23 23 SER H H 1 8.090 0.02 . . . . . . . . . . . 5383 1 88 . 1 1 23 23 SER HA H 1 4.530 0.02 . . . . . . . . . . . 5383 1 89 . 1 1 23 23 SER HB2 H 1 3.990 0.02 . . . . . . . . . . . 5383 1 90 . 1 1 23 23 SER HB3 H 1 3.990 0.02 . . . . . . . . . . . 5383 1 91 . 1 1 24 24 LEU H H 1 7.270 0.02 . . . . . . . . . . . 5383 1 92 . 1 1 24 24 LEU HA H 1 4.420 0.02 . . . . . . . . . . . 5383 1 93 . 1 1 24 24 LEU HB2 H 1 1.680 0.02 . . . . . . . . . . . 5383 1 94 . 1 1 24 24 LEU HB3 H 1 1.680 0.02 . . . . . . . . . . . 5383 1 95 . 1 1 24 24 LEU HD11 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 96 . 1 1 24 24 LEU HD12 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 97 . 1 1 24 24 LEU HD13 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 98 . 1 1 24 24 LEU HD21 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 99 . 1 1 24 24 LEU HD22 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 100 . 1 1 24 24 LEU HD23 H 1 1.400 0.02 . . . . . . . . . . . 5383 1 101 . 1 1 25 25 GLU H H 1 9.400 0.02 . . . . . . . . . . . 5383 1 102 . 1 1 25 25 GLU HA H 1 4.470 0.02 . . . . . . . . . . . 5383 1 103 . 1 1 25 25 GLU HB2 H 1 1.700 0.02 . . . . . . . . . . . 5383 1 104 . 1 1 25 25 GLU HB3 H 1 1.700 0.02 . . . . . . . . . . . 5383 1 105 . 1 1 25 25 GLU HG2 H 1 2.190 0.02 . . . . . . . . . . . 5383 1 106 . 1 1 25 25 GLU HG3 H 1 2.190 0.02 . . . . . . . . . . . 5383 1 107 . 1 1 26 26 LYS H H 1 7.770 0.02 . . . . . . . . . . . 5383 1 108 . 1 1 26 26 LYS HA H 1 5.130 0.02 . . . . . . . . . . . 5383 1 109 . 1 1 26 26 LYS HB3 H 1 1.890 0.02 . . . . . . . . . . . 5383 1 110 . 1 1 26 26 LYS HB2 H 1 1.780 0.02 . . . . . . . . . . . 5383 1 111 . 1 1 26 26 LYS HG2 H 1 1.390 0.02 . . . . . . . . . . . 5383 1 112 . 1 1 26 26 LYS HG3 H 1 1.390 0.02 . . . . . . . . . . . 5383 1 113 . 1 1 27 27 MLE HA H 1 5.400 0.02 . . . . . . . . . . . 5383 1 114 . 1 1 27 27 MLE HB3 H 1 1.890 0.02 . . . . . . . . . . . 5383 1 115 . 1 1 27 27 MLE HB2 H 1 1.230 0.02 . . . . . . . . . . . 5383 1 116 . 1 1 27 27 MLE HG H 1 1.310 0.02 . . . . . . . . . . . 5383 1 117 . 1 1 27 27 MLE HD11 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 118 . 1 1 27 27 MLE HD12 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 119 . 1 1 27 27 MLE HD13 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 120 . 1 1 27 27 MLE HD21 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 121 . 1 1 27 27 MLE HD22 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 122 . 1 1 27 27 MLE HD23 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 123 . 1 1 27 27 MLE HN1 H 1 3.130 0.02 . . . . . . . . . . . 5383 1 124 . 1 1 27 27 MLE HN2 H 1 3.130 0.02 . . . . . . . . . . . 5383 1 125 . 1 1 27 27 MLE HN3 H 1 3.130 0.02 . . . . . . . . . . . 5383 1 126 . 1 1 28 28 GLU H H 1 8.490 0.02 . . . . . . . . . . . 5383 1 127 . 1 1 28 28 GLU HA H 1 4.460 0.02 . . . . . . . . . . . 5383 1 128 . 1 1 28 28 GLU HB3 H 1 2.020 0.02 . . . . . . . . . . . 5383 1 129 . 1 1 28 28 GLU HB2 H 1 1.970 0.02 . . . . . . . . . . . 5383 1 130 . 1 1 28 28 GLU HG3 H 1 2.150 0.02 . . . . . . . . . . . 5383 1 131 . 1 1 28 28 GLU HG2 H 1 2.250 0.02 . . . . . . . . . . . 5383 1 132 . 1 1 29 29 ILE H H 1 8.450 0.02 . . . . . . . . . . . 5383 1 133 . 1 1 29 29 ILE HA H 1 4.680 0.02 . . . . . . . . . . . 5383 1 134 . 1 1 29 29 ILE HB H 1 1.750 0.02 . . . . . . . . . . . 5383 1 135 . 1 1 29 29 ILE HG13 H 1 0.950 0.02 . . . . . . . . . . . 5383 1 136 . 1 1 29 29 ILE HG12 H 1 0.950 0.02 . . . . . . . . . . . 5383 1 137 . 1 1 29 29 ILE HD11 H 1 0.730 0.02 . . . . . . . . . . . 5383 1 138 . 1 1 29 29 ILE HD12 H 1 0.730 0.02 . . . . . . . . . . . 5383 1 139 . 1 1 29 29 ILE HD13 H 1 0.730 0.02 . . . . . . . . . . . 5383 1 140 . 1 1 29 29 ILE HG21 H 1 0.860 0.02 . . . . . . . . . . . 5383 1 141 . 1 1 29 29 ILE HG22 H 1 0.860 0.02 . . . . . . . . . . . 5383 1 142 . 1 1 29 29 ILE HG23 H 1 0.860 0.02 . . . . . . . . . . . 5383 1 143 . 1 1 30 30 ILE H H 1 9.640 0.02 . . . . . . . . . . . 5383 1 144 . 1 1 30 30 ILE HA H 1 4.690 0.02 . . . . . . . . . . . 5383 1 145 . 1 1 30 30 ILE HB H 1 2.130 0.02 . . . . . . . . . . . 5383 1 146 . 1 1 30 30 ILE HG21 H 1 1.080 0.02 . . . . . . . . . . . 5383 1 147 . 1 1 30 30 ILE HG22 H 1 1.080 0.02 . . . . . . . . . . . 5383 1 148 . 1 1 30 30 ILE HG23 H 1 1.080 0.02 . . . . . . . . . . . 5383 1 149 . 1 1 30 30 ILE HD11 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 150 . 1 1 30 30 ILE HD12 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 151 . 1 1 30 30 ILE HD13 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 152 . 1 1 30 30 ILE HG12 H 1 1.130 0.02 . . . . . . . . . . . 5383 1 153 . 1 1 30 30 ILE HG13 H 1 1.450 0.02 . . . . . . . . . . . 5383 1 154 . 1 1 31 31 PRO HD3 H 1 3.820 0.02 . . . . . . . . . . . 5383 1 155 . 1 1 31 31 PRO HD2 H 1 4.040 0.02 . . . . . . . . . . . 5383 1 156 . 1 1 32 32 ALA H H 1 8.180 0.02 . . . . . . . . . . . 5383 1 157 . 1 1 32 32 ALA HA H 1 4.270 0.02 . . . . . . . . . . . 5383 1 158 . 1 1 32 32 ALA HB1 H 1 1.170 0.02 . . . . . . . . . . . 5383 1 159 . 1 1 32 32 ALA HB2 H 1 1.170 0.02 . . . . . . . . . . . 5383 1 160 . 1 1 32 32 ALA HB3 H 1 1.170 0.02 . . . . . . . . . . . 5383 1 161 . 1 1 33 33 SER H H 1 8.850 0.02 . . . . . . . . . . . 5383 1 162 . 1 1 33 33 SER HA H 1 4.780 0.02 . . . . . . . . . . . 5383 1 163 . 1 1 33 33 SER HB3 H 1 3.920 0.02 . . . . . . . . . . . 5383 1 164 . 1 1 33 33 SER HB2 H 1 4.170 0.02 . . . . . . . . . . . 5383 1 165 . 1 1 34 34 GLN H H 1 8.820 0.02 . . . . . . . . . . . 5383 1 166 . 1 1 34 34 GLN HA H 1 3.980 0.02 . . . . . . . . . . . 5383 1 167 . 1 1 34 34 GLN HB3 H 1 1.620 0.02 . . . . . . . . . . . 5383 1 168 . 1 1 34 34 GLN HB2 H 1 1.790 0.02 . . . . . . . . . . . 5383 1 169 . 1 1 34 34 GLN HG2 H 1 1.700 0.02 . . . . . . . . . . . 5383 1 170 . 1 1 34 34 GLN HG3 H 1 1.700 0.02 . . . . . . . . . . . 5383 1 171 . 1 1 35 35 PHE H H 1 7.720 0.02 . . . . . . . . . . . 5383 1 172 . 1 1 35 35 PHE HA H 1 4.670 0.02 . . . . . . . . . . . 5383 1 173 . 1 1 35 35 PHE HB3 H 1 3.280 0.02 . . . . . . . . . . . 5383 1 174 . 1 1 35 35 PHE HB2 H 1 2.720 0.02 . . . . . . . . . . . 5383 1 175 . 1 1 35 35 PHE HD1 H 1 7.270 0.02 . . . . . . . . . . . 5383 1 176 . 1 1 35 35 PHE HD2 H 1 7.270 0.02 . . . . . . . . . . . 5383 1 177 . 1 1 35 35 PHE HE1 H 1 7.380 0.02 . . . . . . . . . . . 5383 1 178 . 1 1 35 35 PHE HE2 H 1 7.380 0.02 . . . . . . . . . . . 5383 1 179 . 1 1 35 35 PHE HZ H 1 7.300 0.02 . . . . . . . . . . . 5383 1 180 . 1 1 36 36 CYS H H 1 7.240 0.02 . . . . . . . . . . . 5383 1 181 . 1 1 36 36 CYS HA H 1 5.140 0.02 . . . . . . . . . . . 5383 1 182 . 1 1 36 36 CYS HB3 H 1 3.310 0.02 . . . . . . . . . . . 5383 1 183 . 1 1 36 36 CYS HB2 H 1 2.880 0.02 . . . . . . . . . . . 5383 1 184 . 1 1 37 37 PRO HA H 1 4.860 0.02 . . . . . . . . . . . 5383 1 185 . 1 1 37 37 PRO HB2 H 1 2.120 0.02 . . . . . . . . . . . 5383 1 186 . 1 1 37 37 PRO HB3 H 1 2.120 0.02 . . . . . . . . . . . 5383 1 187 . 1 1 37 37 PRO HG2 H 1 1.820 0.02 . . . . . . . . . . . 5383 1 188 . 1 1 37 37 PRO HG3 H 1 1.820 0.02 . . . . . . . . . . . 5383 1 189 . 1 1 37 37 PRO HD3 H 1 3.650 0.02 . . . . . . . . . . . 5383 1 190 . 1 1 37 37 PRO HD2 H 1 3.700 0.02 . . . . . . . . . . . 5383 1 191 . 1 1 38 38 ARG H H 1 7.920 0.02 . . . . . . . . . . . 5383 1 192 . 1 1 38 38 ARG HA H 1 4.740 0.02 . . . . . . . . . . . 5383 1 193 . 1 1 38 38 ARG HB3 H 1 1.760 0.02 . . . . . . . . . . . 5383 1 194 . 1 1 38 38 ARG HB2 H 1 1.840 0.02 . . . . . . . . . . . 5383 1 195 . 1 1 39 39 VAL H H 1 8.260 0.02 . . . . . . . . . . . 5383 1 196 . 1 1 39 39 VAL HA H 1 4.220 0.02 . . . . . . . . . . . 5383 1 197 . 1 1 39 39 VAL HB H 1 1.880 0.02 . . . . . . . . . . . 5383 1 198 . 1 1 39 39 VAL HG11 H 1 1.050 0.02 . . . . . . . . . . . 5383 1 199 . 1 1 39 39 VAL HG12 H 1 1.050 0.02 . . . . . . . . . . . 5383 1 200 . 1 1 39 39 VAL HG13 H 1 1.050 0.02 . . . . . . . . . . . 5383 1 201 . 1 1 39 39 VAL HG21 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 202 . 1 1 39 39 VAL HG22 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 203 . 1 1 39 39 VAL HG23 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 204 . 1 1 40 40 GLU H H 1 8.410 0.02 . . . . . . . . . . . 5383 1 205 . 1 1 40 40 GLU HA H 1 4.780 0.02 . . . . . . . . . . . 5383 1 206 . 1 1 40 40 GLU HB3 H 1 1.900 0.02 . . . . . . . . . . . 5383 1 207 . 1 1 40 40 GLU HB2 H 1 2.060 0.02 . . . . . . . . . . . 5383 1 208 . 1 1 40 40 GLU HG2 H 1 2.560 0.02 . . . . . . . . . . . 5383 1 209 . 1 1 40 40 GLU HG3 H 1 2.560 0.02 . . . . . . . . . . . 5383 1 210 . 1 1 41 41 ILE H H 1 9.310 0.02 . . . . . . . . . . . 5383 1 211 . 1 1 41 41 ILE HA H 1 4.850 0.02 . . . . . . . . . . . 5383 1 212 . 1 1 41 41 ILE HB H 1 1.890 0.02 . . . . . . . . . . . 5383 1 213 . 1 1 41 41 ILE HG12 H 1 1.040 0.02 . . . . . . . . . . . 5383 1 214 . 1 1 41 41 ILE HG13 H 1 1.040 0.02 . . . . . . . . . . . 5383 1 215 . 1 1 41 41 ILE HG21 H 1 0.720 0.02 . . . . . . . . . . . 5383 1 216 . 1 1 41 41 ILE HG22 H 1 0.720 0.02 . . . . . . . . . . . 5383 1 217 . 1 1 41 41 ILE HG23 H 1 0.720 0.02 . . . . . . . . . . . 5383 1 218 . 1 1 42 42 ILE H H 1 9.210 0.02 . . . . . . . . . . . 5383 1 219 . 1 1 42 42 ILE HA H 1 4.580 0.02 . . . . . . . . . . . 5383 1 220 . 1 1 42 42 ILE HB H 1 1.820 0.02 . . . . . . . . . . . 5383 1 221 . 1 1 42 42 ILE HG12 H 1 1.100 0.02 . . . . . . . . . . . 5383 1 222 . 1 1 42 42 ILE HG13 H 1 1.100 0.02 . . . . . . . . . . . 5383 1 223 . 1 1 42 42 ILE HG21 H 1 0.750 0.02 . . . . . . . . . . . 5383 1 224 . 1 1 42 42 ILE HG22 H 1 0.750 0.02 . . . . . . . . . . . 5383 1 225 . 1 1 42 42 ILE HG23 H 1 0.750 0.02 . . . . . . . . . . . 5383 1 226 . 1 1 43 43 ALA H H 1 9.500 0.02 . . . . . . . . . . . 5383 1 227 . 1 1 43 43 ALA HA H 1 5.030 0.02 . . . . . . . . . . . 5383 1 228 . 1 1 43 43 ALA HB1 H 1 1.290 0.02 . . . . . . . . . . . 5383 1 229 . 1 1 43 43 ALA HB2 H 1 1.290 0.02 . . . . . . . . . . . 5383 1 230 . 1 1 43 43 ALA HB3 H 1 1.290 0.02 . . . . . . . . . . . 5383 1 231 . 1 1 44 44 THR H H 1 8.560 0.02 . . . . . . . . . . . 5383 1 232 . 1 1 44 44 THR HA H 1 4.810 0.02 . . . . . . . . . . . 5383 1 233 . 1 1 44 44 THR HB H 1 3.950 0.02 . . . . . . . . . . . 5383 1 234 . 1 1 44 44 THR HG21 H 1 1.160 0.02 . . . . . . . . . . . 5383 1 235 . 1 1 44 44 THR HG22 H 1 1.160 0.02 . . . . . . . . . . . 5383 1 236 . 1 1 44 44 THR HG23 H 1 1.160 0.02 . . . . . . . . . . . 5383 1 237 . 1 1 45 45 MET H H 1 9.280 0.02 . . . . . . . . . . . 5383 1 238 . 1 1 45 45 MET HA H 1 4.920 0.02 . . . . . . . . . . . 5383 1 239 . 1 1 45 45 MET HB3 H 1 2.160 0.02 . . . . . . . . . . . 5383 1 240 . 1 1 45 45 MET HB2 H 1 2.400 0.02 . . . . . . . . . . . 5383 1 241 . 1 1 45 45 MET HG2 H 1 2.500 0.02 . . . . . . . . . . . 5383 1 242 . 1 1 45 45 MET HG3 H 1 2.500 0.02 . . . . . . . . . . . 5383 1 243 . 1 1 46 46 LYS H H 1 8.230 0.02 . . . . . . . . . . . 5383 1 244 . 1 1 46 46 LYS HA H 1 4.020 0.02 . . . . . . . . . . . 5383 1 245 . 1 1 47 47 LYS H H 1 8.160 0.02 . . . . . . . . . . . 5383 1 246 . 1 1 47 47 LYS HA H 1 4.230 0.02 . . . . . . . . . . . 5383 1 247 . 1 1 47 47 LYS HB3 H 1 1.760 0.02 . . . . . . . . . . . 5383 1 248 . 1 1 47 47 LYS HB2 H 1 1.930 0.02 . . . . . . . . . . . 5383 1 249 . 1 1 47 47 LYS HG3 H 1 1.680 0.02 . . . . . . . . . . . 5383 1 250 . 1 1 47 47 LYS HG2 H 1 1.450 0.02 . . . . . . . . . . . 5383 1 251 . 1 1 48 48 LYS H H 1 8.660 0.02 . . . . . . . . . . . 5383 1 252 . 1 1 48 48 LYS HA H 1 4.060 0.02 . . . . . . . . . . . 5383 1 253 . 1 1 48 48 LYS HB3 H 1 1.640 0.02 . . . . . . . . . . . 5383 1 254 . 1 1 48 48 LYS HB2 H 1 1.690 0.02 . . . . . . . . . . . 5383 1 255 . 1 1 48 48 LYS HG2 H 1 1.460 0.02 . . . . . . . . . . . 5383 1 256 . 1 1 48 48 LYS HG3 H 1 2.500 0.02 . . . . . . . . . . . 5383 1 257 . 1 1 49 49 GLY H H 1 7.830 0.02 . . . . . . . . . . . 5383 1 258 . 1 1 49 49 GLY HA3 H 1 3.930 0.02 . . . . . . . . . . . 5383 1 259 . 1 1 49 49 GLY HA2 H 1 3.930 0.02 . . . . . . . . . . . 5383 1 260 . 1 1 50 50 GLU H H 1 7.470 0.02 . . . . . . . . . . . 5383 1 261 . 1 1 50 50 GLU HA H 1 4.180 0.02 . . . . . . . . . . . 5383 1 262 . 1 1 50 50 GLU HB2 H 1 1.910 0.02 . . . . . . . . . . . 5383 1 263 . 1 1 50 50 GLU HB3 H 1 1.910 0.02 . . . . . . . . . . . 5383 1 264 . 1 1 51 51 LYS H H 1 8.480 0.02 . . . . . . . . . . . 5383 1 265 . 1 1 51 51 LYS HA H 1 5.340 0.02 . . . . . . . . . . . 5383 1 266 . 1 1 52 52 ARG H H 1 9.070 0.02 . . . . . . . . . . . 5383 1 267 . 1 1 52 52 ARG HA H 1 4.650 0.02 . . . . . . . . . . . 5383 1 268 . 1 1 52 52 ARG HB3 H 1 1.730 0.02 . . . . . . . . . . . 5383 1 269 . 1 1 52 52 ARG HB2 H 1 1.620 0.02 . . . . . . . . . . . 5383 1 270 . 1 1 53 53 CYS H H 1 9.080 0.02 . . . . . . . . . . . 5383 1 271 . 1 1 53 53 CYS HA H 1 5.800 0.02 . . . . . . . . . . . 5383 1 272 . 1 1 53 53 CYS HB3 H 1 4.190 0.02 . . . . . . . . . . . 5383 1 273 . 1 1 53 53 CYS HB2 H 1 3.270 0.02 . . . . . . . . . . . 5383 1 274 . 1 1 54 54 LEU H H 1 8.890 0.02 . . . . . . . . . . . 5383 1 275 . 1 1 54 54 LEU HA H 1 5.010 0.02 . . . . . . . . . . . 5383 1 276 . 1 1 54 54 LEU HB3 H 1 1.440 0.02 . . . . . . . . . . . 5383 1 277 . 1 1 54 54 LEU HB2 H 1 1.440 0.02 . . . . . . . . . . . 5383 1 278 . 1 1 54 54 LEU HG H 1 1.650 0.02 . . . . . . . . . . . 5383 1 279 . 1 1 55 55 ASN H H 1 8.470 0.02 . . . . . . . . . . . 5383 1 280 . 1 1 55 55 ASN HA H 1 4.670 0.02 . . . . . . . . . . . 5383 1 281 . 1 1 56 56 PRO HA H 1 4.180 0.02 . . . . . . . . . . . 5383 1 282 . 1 1 56 56 PRO HB2 H 1 2.120 0.02 . . . . . . . . . . . 5383 1 283 . 1 1 56 56 PRO HB3 H 1 2.120 0.02 . . . . . . . . . . . 5383 1 284 . 1 1 56 56 PRO HG3 H 1 2.010 0.02 . . . . . . . . . . . 5383 1 285 . 1 1 56 56 PRO HG2 H 1 2.080 0.02 . . . . . . . . . . . 5383 1 286 . 1 1 56 56 PRO HD3 H 1 3.960 0.02 . . . . . . . . . . . 5383 1 287 . 1 1 56 56 PRO HD2 H 1 3.960 0.02 . . . . . . . . . . . 5383 1 288 . 1 1 57 57 GLU H H 1 7.660 0.02 . . . . . . . . . . . 5383 1 289 . 1 1 57 57 GLU HA H 1 4.280 0.02 . . . . . . . . . . . 5383 1 290 . 1 1 57 57 GLU HB3 H 1 1.820 0.02 . . . . . . . . . . . 5383 1 291 . 1 1 57 57 GLU HB2 H 1 2.230 0.02 . . . . . . . . . . . 5383 1 292 . 1 1 57 57 GLU HG3 H 1 2.680 0.02 . . . . . . . . . . . 5383 1 293 . 1 1 57 57 GLU HG2 H 1 2.360 0.02 . . . . . . . . . . . 5383 1 294 . 1 1 58 58 SER H H 1 7.290 0.02 . . . . . . . . . . . 5383 1 295 . 1 1 58 58 SER HA H 1 4.500 0.02 . . . . . . . . . . . 5383 1 296 . 1 1 58 58 SER HB3 H 1 4.040 0.02 . . . . . . . . . . . 5383 1 297 . 1 1 58 58 SER HB2 H 1 4.140 0.02 . . . . . . . . . . . 5383 1 298 . 1 1 59 59 LYS H H 1 9.120 0.02 . . . . . . . . . . . 5383 1 299 . 1 1 59 59 LYS HA H 1 3.910 0.02 . . . . . . . . . . . 5383 1 300 . 1 1 59 59 LYS HB3 H 1 1.920 0.02 . . . . . . . . . . . 5383 1 301 . 1 1 59 59 LYS HB2 H 1 1.890 0.02 . . . . . . . . . . . 5383 1 302 . 1 1 60 60 ALA H H 1 8.210 0.02 . . . . . . . . . . . 5383 1 303 . 1 1 60 60 ALA HA H 1 4.210 0.02 . . . . . . . . . . . 5383 1 304 . 1 1 60 60 ALA HB1 H 1 1.440 0.02 . . . . . . . . . . . 5383 1 305 . 1 1 60 60 ALA HB2 H 1 1.440 0.02 . . . . . . . . . . . 5383 1 306 . 1 1 60 60 ALA HB3 H 1 1.440 0.02 . . . . . . . . . . . 5383 1 307 . 1 1 61 61 ILE H H 1 7.300 0.02 . . . . . . . . . . . 5383 1 308 . 1 1 61 61 ILE HA H 1 3.890 0.02 . . . . . . . . . . . 5383 1 309 . 1 1 61 61 ILE HB H 1 2.400 0.02 . . . . . . . . . . . 5383 1 310 . 1 1 61 61 ILE HG13 H 1 1.510 0.02 . . . . . . . . . . . 5383 1 311 . 1 1 61 61 ILE HG12 H 1 1.630 0.02 . . . . . . . . . . . 5383 1 312 . 1 1 61 61 ILE HD11 H 1 0.700 0.02 . . . . . . . . . . . 5383 1 313 . 1 1 61 61 ILE HD12 H 1 0.700 0.02 . . . . . . . . . . . 5383 1 314 . 1 1 61 61 ILE HD13 H 1 0.700 0.02 . . . . . . . . . . . 5383 1 315 . 1 1 61 61 ILE HG21 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 316 . 1 1 61 61 ILE HG22 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 317 . 1 1 61 61 ILE HG23 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 318 . 1 1 62 62 LYS H H 1 8.310 0.02 . . . . . . . . . . . 5383 1 319 . 1 1 62 62 LYS HA H 1 3.900 0.02 . . . . . . . . . . . 5383 1 320 . 1 1 63 63 ASN H H 1 8.060 0.02 . . . . . . . . . . . 5383 1 321 . 1 1 63 63 ASN HA H 1 4.500 0.02 . . . . . . . . . . . 5383 1 322 . 1 1 64 64 LEU H H 1 7.750 0.02 . . . . . . . . . . . 5383 1 323 . 1 1 64 64 LEU HA H 1 4.220 0.02 . . . . . . . . . . . 5383 1 324 . 1 1 64 64 LEU HB2 H 1 2.050 0.02 . . . . . . . . . . . 5383 1 325 . 1 1 64 64 LEU HB3 H 1 2.050 0.02 . . . . . . . . . . . 5383 1 326 . 1 1 64 64 LEU HG H 1 1.590 0.02 . . . . . . . . . . . 5383 1 327 . 1 1 64 64 LEU HD11 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 328 . 1 1 64 64 LEU HD12 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 329 . 1 1 64 64 LEU HD13 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 330 . 1 1 64 64 LEU HD21 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 331 . 1 1 64 64 LEU HD22 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 332 . 1 1 64 64 LEU HD23 H 1 0.830 0.02 . . . . . . . . . . . 5383 1 333 . 1 1 65 65 LEU H H 1 8.300 0.02 . . . . . . . . . . . 5383 1 334 . 1 1 65 65 LEU HA H 1 3.900 0.02 . . . . . . . . . . . 5383 1 335 . 1 1 65 65 LEU HD11 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 336 . 1 1 65 65 LEU HD12 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 337 . 1 1 65 65 LEU HD13 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 338 . 1 1 65 65 LEU HD21 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 339 . 1 1 65 65 LEU HD22 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 340 . 1 1 65 65 LEU HD23 H 1 0.760 0.02 . . . . . . . . . . . 5383 1 341 . 1 1 66 66 LYS H H 1 7.520 0.02 . . . . . . . . . . . 5383 1 342 . 1 1 66 66 LYS HA H 1 4.110 0.02 . . . . . . . . . . . 5383 1 343 . 1 1 66 66 LYS HB3 H 1 1.950 0.02 . . . . . . . . . . . 5383 1 344 . 1 1 66 66 LYS HB2 H 1 1.620 0.02 . . . . . . . . . . . 5383 1 345 . 1 1 67 67 ALA H H 1 7.800 0.02 . . . . . . . . . . . 5383 1 346 . 1 1 67 67 ALA HA H 1 4.260 0.02 . . . . . . . . . . . 5383 1 347 . 1 1 67 67 ALA HB1 H 1 1.560 0.02 . . . . . . . . . . . 5383 1 348 . 1 1 67 67 ALA HB2 H 1 1.560 0.02 . . . . . . . . . . . 5383 1 349 . 1 1 67 67 ALA HB3 H 1 1.560 0.02 . . . . . . . . . . . 5383 1 350 . 1 1 68 68 VAL H H 1 8.080 0.02 . . . . . . . . . . . 5383 1 351 . 1 1 68 68 VAL HA H 1 4.120 0.02 . . . . . . . . . . . 5383 1 352 . 1 1 68 68 VAL HB H 1 2.240 0.02 . . . . . . . . . . . 5383 1 353 . 1 1 68 68 VAL HG11 H 1 0.970 0.02 . . . . . . . . . . . 5383 1 354 . 1 1 68 68 VAL HG12 H 1 0.970 0.02 . . . . . . . . . . . 5383 1 355 . 1 1 68 68 VAL HG13 H 1 0.970 0.02 . . . . . . . . . . . 5383 1 356 . 1 1 68 68 VAL HG21 H 1 1.000 0.02 . . . . . . . . . . . 5383 1 357 . 1 1 68 68 VAL HG22 H 1 1.000 0.02 . . . . . . . . . . . 5383 1 358 . 1 1 68 68 VAL HG23 H 1 1.000 0.02 . . . . . . . . . . . 5383 1 359 . 1 1 69 69 SER H H 1 7.950 0.02 . . . . . . . . . . . 5383 1 360 . 1 1 69 69 SER HA H 1 4.340 0.02 . . . . . . . . . . . 5383 1 361 . 1 1 69 69 SER HB2 H 1 4.000 0.02 . . . . . . . . . . . 5383 1 362 . 1 1 69 69 SER HB3 H 1 4.000 0.02 . . . . . . . . . . . 5383 1 stop_ save_