data_6904 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6904 _Entry.Title ; 1H, 13C and 15N resonance assignment of M-crystallin: a novel Ca2+ binding protein of the bg-crystallin superfamily from Methanosarcina acetivorans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-17 _Entry.Accession_date 2005-11-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ravi Barnwal . P. . 6904 2 M. Jobby . . . 6904 3 Yogendra Sharma . . . 6904 4 Kandala Chary . V.R. . 6904 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6904 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 311 6904 '15N chemical shifts' 80 6904 '1H chemical shifts' 509 6904 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 . . 2005-12-15 . original author 'original release' 6904 2 . . 2007-01-04 . update author 'update the chemical shifts' 6904 1 . . 2008-09-02 . update BMRB 'update the related entries' 6904 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15918 'M-crystallin (calcium bound form) in presence of 4 M Gdn-Hcl' 6904 BMRB 15934 'M-crystallin (calcium bound form) in presence of 6 M Gdn-Hcl' 6904 BMRB 6903 'apo form' 6904 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6904 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16607466 _Citation.Full_citation . _Citation.Title ; NMR Assignment of M-crystallin: A Novel Ca(2+) Binding Protein of the betagamma-crystallin Superfamily from Methanosarcina acetivorans. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue 'Suppl. 5' _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 32 _Citation.Page_last 32 _Citation.Year 2006 _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 Ravi Barnwal . P. . 6904 1 2 M. Jobby . . . 6904 1 3 Yogendra Sharma . . . 6904 1 4 Kandala Chary . V.R. . 6904 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Crystallin_(HOLO) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Crystallin_(HOLO) _Assembly.Entry_ID 6904 _Assembly.ID 1 _Assembly.Name 'M-Crystallin Ca2+ loaded (HOLO) monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6904 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 M-Crystallin 1 $M-Crystallin . . . native . . . . . 6904 1 2 'CALCIUM (II) ION' 2 $CA . . . native . . . . . 6904 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'M-Crystallin Ca2+ loaded (HOLO) monomer' system 6904 1 'M-Crystallin (HOLO)' abbreviation 6904 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-Crystallin _Entity.Sf_category entity _Entity.Sf_framecode M-Crystallin _Entity.Entry_ID 6904 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-Crystallin _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 ; MNAAEVIVYEHVNFGGKSFD ATSDQPGAGDNLNDKISSIK VKSGTWRFYEYINYGGRYWD LGPGEYSSVESAGIPDNSIS SFRQI ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9376.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15918 . M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl . . . . . 100.00 85 100.00 100.00 6.12e-54 . . . . 6904 1 2 no BMRB 15934 . M-crystallin_in_6M_Gdn-HCl . . . . . 100.00 85 100.00 100.00 6.12e-54 . . . . 6904 1 3 no BMRB 6903 . M-Crystallin . . . . . 100.00 85 100.00 100.00 6.12e-54 . . . . 6904 1 4 no PDB 2K1W . "Nmr Solution Structure Of M-Crystallin In Calcium Loaded Form(Holo)." . . . . . 100.00 85 100.00 100.00 6.12e-54 . . . . 6904 1 5 no PDB 2K1X . "Nmr Solution Structure Of M-Crystallin In Calcium Free Form (Apo)" . . . . . 100.00 85 100.00 100.00 6.12e-54 . . . . 6904 1 6 no PDB 3HZ2 . "Crystal Structure Of A Betagamma-Crystallin From An Archaea" . . . . . 98.82 84 100.00 100.00 7.37e-53 . . . . 6904 1 7 no GB AAM05909 . "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" . . . . . 100.00 120 98.82 100.00 2.71e-53 . . . . 6904 1 8 no REF NP_617429 . "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" . . . . . 100.00 120 98.82 100.00 2.71e-53 . . . . 6904 1 9 no REF WP_011022494 . "beta/gama crystallin family protein [Methanosarcina acetivorans]" . . . . . 100.00 120 98.82 100.00 2.71e-53 . . . . 6904 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID M-Crystallin abbreviation 6904 1 M-Crystallin common 6904 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6904 1 2 . ASN . 6904 1 3 . ALA . 6904 1 4 . ALA . 6904 1 5 . GLU . 6904 1 6 . VAL . 6904 1 7 . ILE . 6904 1 8 . VAL . 6904 1 9 . TYR . 6904 1 10 . GLU . 6904 1 11 . HIS . 6904 1 12 . VAL . 6904 1 13 . ASN . 6904 1 14 . PHE . 6904 1 15 . GLY . 6904 1 16 . GLY . 6904 1 17 . LYS . 6904 1 18 . SER . 6904 1 19 . PHE . 6904 1 20 . ASP . 6904 1 21 . ALA . 6904 1 22 . THR . 6904 1 23 . SER . 6904 1 24 . ASP . 6904 1 25 . GLN . 6904 1 26 . PRO . 6904 1 27 . GLY . 6904 1 28 . ALA . 6904 1 29 . GLY . 6904 1 30 . ASP . 6904 1 31 . ASN . 6904 1 32 . LEU . 6904 1 33 . ASN . 6904 1 34 . ASP . 6904 1 35 . LYS . 6904 1 36 . ILE . 6904 1 37 . SER . 6904 1 38 . SER . 6904 1 39 . ILE . 6904 1 40 . LYS . 6904 1 41 . VAL . 6904 1 42 . LYS . 6904 1 43 . SER . 6904 1 44 . GLY . 6904 1 45 . THR . 6904 1 46 . TRP . 6904 1 47 . ARG . 6904 1 48 . PHE . 6904 1 49 . TYR . 6904 1 50 . GLU . 6904 1 51 . TYR . 6904 1 52 . ILE . 6904 1 53 . ASN . 6904 1 54 . TYR . 6904 1 55 . GLY . 6904 1 56 . GLY . 6904 1 57 . ARG . 6904 1 58 . TYR . 6904 1 59 . TRP . 6904 1 60 . ASP . 6904 1 61 . LEU . 6904 1 62 . GLY . 6904 1 63 . PRO . 6904 1 64 . GLY . 6904 1 65 . GLU . 6904 1 66 . TYR . 6904 1 67 . SER . 6904 1 68 . SER . 6904 1 69 . VAL . 6904 1 70 . GLU . 6904 1 71 . SER . 6904 1 72 . ALA . 6904 1 73 . GLY . 6904 1 74 . ILE . 6904 1 75 . PRO . 6904 1 76 . ASP . 6904 1 77 . ASN . 6904 1 78 . SER . 6904 1 79 . ILE . 6904 1 80 . SER . 6904 1 81 . SER . 6904 1 82 . PHE . 6904 1 83 . ARG . 6904 1 84 . GLN . 6904 1 85 . ILE . 6904 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6904 1 . ASN 2 2 6904 1 . ALA 3 3 6904 1 . ALA 4 4 6904 1 . GLU 5 5 6904 1 . VAL 6 6 6904 1 . ILE 7 7 6904 1 . VAL 8 8 6904 1 . TYR 9 9 6904 1 . GLU 10 10 6904 1 . HIS 11 11 6904 1 . VAL 12 12 6904 1 . ASN 13 13 6904 1 . PHE 14 14 6904 1 . GLY 15 15 6904 1 . GLY 16 16 6904 1 . LYS 17 17 6904 1 . SER 18 18 6904 1 . PHE 19 19 6904 1 . ASP 20 20 6904 1 . ALA 21 21 6904 1 . THR 22 22 6904 1 . SER 23 23 6904 1 . ASP 24 24 6904 1 . GLN 25 25 6904 1 . PRO 26 26 6904 1 . GLY 27 27 6904 1 . ALA 28 28 6904 1 . GLY 29 29 6904 1 . ASP 30 30 6904 1 . ASN 31 31 6904 1 . LEU 32 32 6904 1 . ASN 33 33 6904 1 . ASP 34 34 6904 1 . LYS 35 35 6904 1 . ILE 36 36 6904 1 . SER 37 37 6904 1 . SER 38 38 6904 1 . ILE 39 39 6904 1 . LYS 40 40 6904 1 . VAL 41 41 6904 1 . LYS 42 42 6904 1 . SER 43 43 6904 1 . GLY 44 44 6904 1 . THR 45 45 6904 1 . TRP 46 46 6904 1 . ARG 47 47 6904 1 . PHE 48 48 6904 1 . TYR 49 49 6904 1 . GLU 50 50 6904 1 . TYR 51 51 6904 1 . ILE 52 52 6904 1 . ASN 53 53 6904 1 . TYR 54 54 6904 1 . GLY 55 55 6904 1 . GLY 56 56 6904 1 . ARG 57 57 6904 1 . TYR 58 58 6904 1 . TRP 59 59 6904 1 . ASP 60 60 6904 1 . LEU 61 61 6904 1 . GLY 62 62 6904 1 . PRO 63 63 6904 1 . GLY 64 64 6904 1 . GLU 65 65 6904 1 . TYR 66 66 6904 1 . SER 67 67 6904 1 . SER 68 68 6904 1 . VAL 69 69 6904 1 . GLU 70 70 6904 1 . SER 71 71 6904 1 . ALA 72 72 6904 1 . GLY 73 73 6904 1 . ILE 74 74 6904 1 . PRO 75 75 6904 1 . ASP 76 76 6904 1 . ASN 77 77 6904 1 . SER 78 78 6904 1 . ILE 79 79 6904 1 . SER 80 80 6904 1 . SER 81 81 6904 1 . PHE 82 82 6904 1 . ARG 83 83 6904 1 . GLN 84 84 6904 1 . ILE 85 85 6904 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6904 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CA . 6904 2 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 6904 _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 $M-Crystallin . 2214 organism . 'Methanosarcina acetivorans' 'Methanosarcina acetivorans' . . Archaea . Methanosarcina acetivorans . . . . . . . . . . . . . . . . . . . . . 6904 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 6904 _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 $M-Crystallin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6904 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 6904 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 Fri Jun 10 15:27:54 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6904 CA [Ca++] SMILES CACTVS 3.341 6904 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6904 CA [Ca+2] SMILES ACDLabs 10.04 6904 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6904 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6904 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6904 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 6904 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6904 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6904 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 6904 _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 M-Crystallin '[U-99% 15N]' . . 1 $M-Crystallin . . 1.1 . . mM . . . . 6904 1 2 'CALCIUM (II) ION' . . . 2 $CA . . 6.6 . . mM . . . . 6904 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 6904 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 M-Crystallin '[U-99% 13C; U-99% 15N]' . . 1 $M-Crystallin . . 0.9 . . mN . . . . 6904 2 2 'CALCIUM (II) ION' . . . 2 $CA . . 5.4 . . mM . . . . 6904 2 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 6904 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.1 pH 6904 1 temperature 298 1 K 6904 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6904 _Software.ID 1 _Software.Name FELIX _Software.Version '97 software' _Software.Details . save_ save_TATAPRO _Software.Sf_category software _Software.Sf_framecode TATAPRO _Software.Entry_ID 6904 _Software.ID 2 _Software.Name TATAPRO _Software.Version '97 software' _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 6904 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Biospin _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6904 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6904 _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 Biospin . 800 . . . 6904 1 2 spectrometer_2 Varian INOVA . 600 . . . 6904 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 6904 _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 HNCO . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 1 2 HN(CA)CO . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 1 3 CBCANH . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 1 6 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6904 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 6904 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6904 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6904 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6904 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6904 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Sample_1 . 6904 1 . . 2 $Sample_2 . 6904 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 ASN HA H 1 4.640 0.0500 . 1 . . . . . . . . 6904 1 2 . 1 1 2 2 ASN HB2 H 1 2.700 0.0500 . 1 . . . . . . . . 6904 1 3 . 1 1 2 2 ASN HB3 H 1 2.600 0.0500 . 1 . . . . . . . . 6904 1 4 . 1 1 2 2 ASN C C 13 171.40 0.1500 . 1 . . . . . . . . 6904 1 5 . 1 1 2 2 ASN CA C 13 49.97 0.1500 . 1 . . . . . . . . 6904 1 6 . 1 1 2 2 ASN CB C 13 35.57 0.1500 . 1 . . . . . . . . 6904 1 7 . 1 1 3 3 ALA H H 1 8.410 0.0500 . 1 . . . . . . . . 6904 1 8 . 1 1 3 3 ALA HA H 1 4.160 0.0500 . 1 . . . . . . . . 6904 1 9 . 1 1 3 3 ALA HB1 H 1 1.300 0.0500 . 1 . . . . . . . . 6904 1 10 . 1 1 3 3 ALA HB2 H 1 1.300 0.0500 . 1 . . . . . . . . 6904 1 11 . 1 1 3 3 ALA HB3 H 1 1.300 0.0500 . 1 . . . . . . . . 6904 1 12 . 1 1 3 3 ALA C C 13 173.72 0.1500 . 1 . . . . . . . . 6904 1 13 . 1 1 3 3 ALA CA C 13 49.490 0.1500 . 1 . . . . . . . . 6904 1 14 . 1 1 3 3 ALA CB C 13 15.920 0.1500 . 1 . . . . . . . . 6904 1 15 . 1 1 3 3 ALA N N 15 125.07 0.1500 . 1 . . . . . . . . 6904 1 16 . 1 1 4 4 ALA H H 1 8.100 0.0500 . 1 . . . . . . . . 6904 1 17 . 1 1 4 4 ALA HA H 1 4.240 0.0500 . 1 . . . . . . . . 6904 1 18 . 1 1 4 4 ALA HB1 H 1 1.190 0.0500 . 1 . . . . . . . . 6904 1 19 . 1 1 4 4 ALA HB2 H 1 1.190 0.0500 . 1 . . . . . . . . 6904 1 20 . 1 1 4 4 ALA HB3 H 1 1.190 0.0500 . 1 . . . . . . . . 6904 1 21 . 1 1 4 4 ALA C C 13 173.32 0.1500 . 1 . . . . . . . . 6904 1 22 . 1 1 4 4 ALA CA C 13 49.180 0.1500 . 1 . . . . . . . . 6904 1 23 . 1 1 4 4 ALA CB C 13 17.170 0.1500 . 1 . . . . . . . . 6904 1 24 . 1 1 4 4 ALA N N 15 124.06 0.1500 . 1 . . . . . . . . 6904 1 25 . 1 1 5 5 GLU H H 1 8.350 0.0500 . 1 . . . . . . . . 6904 1 26 . 1 1 5 5 GLU HA H 1 5.130 0.0500 . 1 . . . . . . . . 6904 1 27 . 1 1 5 5 GLU HB2 H 1 1.590 0.0500 . 1 . . . . . . . . 6904 1 28 . 1 1 5 5 GLU HB3 H 1 1.590 0.0500 . 1 . . . . . . . . 6904 1 29 . 1 1 5 5 GLU HG2 H 1 2.060 0.0500 . 1 . . . . . . . . 6904 1 30 . 1 1 5 5 GLU HG3 H 1 2.060 0.0500 . 1 . . . . . . . . 6904 1 31 . 1 1 5 5 GLU C C 13 170.180 0.1500 . 1 . . . . . . . . 6904 1 32 . 1 1 5 5 GLU CA C 13 52.490 0.1500 . 1 . . . . . . . . 6904 1 33 . 1 1 5 5 GLU CB C 13 28.760 0.1500 . 1 . . . . . . . . 6904 1 34 . 1 1 5 5 GLU CG C 13 30.170 0.1500 . 1 . . . . . . . . 6904 1 35 . 1 1 5 5 GLU N N 15 121.090 0.1500 . 1 . . . . . . . . 6904 1 36 . 1 1 6 6 VAL H H 1 8.740 0.0500 . 1 . . . . . . . . 6904 1 37 . 1 1 6 6 VAL HA H 1 4.690 0.0500 . 1 . . . . . . . . 6904 1 38 . 1 1 6 6 VAL HB H 1 0.370 0.0500 . 1 . . . . . . . . 6904 1 39 . 1 1 6 6 VAL HG11 H 1 -0.550 0.0500 . 1 . . . . . . . . 6904 1 40 . 1 1 6 6 VAL HG12 H 1 -0.550 0.0500 . 1 . . . . . . . . 6904 1 41 . 1 1 6 6 VAL HG13 H 1 -0.550 0.0500 . 1 . . . . . . . . 6904 1 42 . 1 1 6 6 VAL HG21 H 1 0.190 0.0500 . 1 . . . . . . . . 6904 1 43 . 1 1 6 6 VAL HG22 H 1 0.190 0.0500 . 1 . . . . . . . . 6904 1 44 . 1 1 6 6 VAL HG23 H 1 0.190 0.0500 . 1 . . . . . . . . 6904 1 45 . 1 1 6 6 VAL C C 13 167.120 0.1500 . 1 . . . . . . . . 6904 1 46 . 1 1 6 6 VAL CA C 13 55.420 0.1500 . 1 . . . . . . . . 6904 1 47 . 1 1 6 6 VAL CB C 13 31.330 0.1500 . 1 . . . . . . . . 6904 1 48 . 1 1 6 6 VAL CG1 C 13 16.080 0.1500 . 1 . . . . . . . . 6904 1 49 . 1 1 6 6 VAL CG2 C 13 19.900 0.1500 . 1 . . . . . . . . 6904 1 50 . 1 1 6 6 VAL N N 15 126.800 0.1500 . 1 . . . . . . . . 6904 1 51 . 1 1 7 7 ILE H H 1 8.920 0.0500 . 1 . . . . . . . . 6904 1 52 . 1 1 7 7 ILE HA H 1 4.790 0.0500 . 1 . . . . . . . . 6904 1 53 . 1 1 7 7 ILE HB H 1 1.520 0.0500 . 1 . . . . . . . . 6904 1 54 . 1 1 7 7 ILE HG12 H 1 1.240 0.0500 . 1 . . . . . . . . 6904 1 55 . 1 1 7 7 ILE HG13 H 1 0.840 0.0500 . 1 . . . . . . . . 6904 1 56 . 1 1 7 7 ILE HG21 H 1 0.270 0.0500 . 1 . . . . . . . . 6904 1 57 . 1 1 7 7 ILE HG22 H 1 0.270 0.0500 . 1 . . . . . . . . 6904 1 58 . 1 1 7 7 ILE HG23 H 1 0.270 0.0500 . 1 . . . . . . . . 6904 1 59 . 1 1 7 7 ILE HD11 H 1 0.680 0.0500 . 1 . . . . . . . . 6904 1 60 . 1 1 7 7 ILE HD12 H 1 0.680 0.0500 . 1 . . . . . . . . 6904 1 61 . 1 1 7 7 ILE HD13 H 1 0.680 0.0500 . 1 . . . . . . . . 6904 1 62 . 1 1 7 7 ILE C C 13 172.390 0.1500 . 1 . . . . . . . . 6904 1 63 . 1 1 7 7 ILE CA C 13 57.150 0.1500 . 1 . . . . . . . . 6904 1 64 . 1 1 7 7 ILE CB C 13 36.990 0.1500 . 1 . . . . . . . . 6904 1 65 . 1 1 7 7 ILE CG1 C 13 24.440 0.1500 . 1 . . . . . . . . 6904 1 66 . 1 1 7 7 ILE CG2 C 13 15.190 0.1500 . 1 . . . . . . . . 6904 1 67 . 1 1 7 7 ILE CD1 C 13 11.640 0.1500 . 1 . . . . . . . . 6904 1 68 . 1 1 7 7 ILE N N 15 124.720 0.1500 . 1 . . . . . . . . 6904 1 69 . 1 1 8 8 VAL H H 1 8.310 0.0500 . 1 . . . . . . . . 6904 1 70 . 1 1 8 8 VAL HA H 1 4.880 0.0500 . 1 . . . . . . . . 6904 1 71 . 1 1 8 8 VAL HB H 1 2.050 0.0500 . 1 . . . . . . . . 6904 1 72 . 1 1 8 8 VAL HG11 H 1 0.490 0.0500 . 1 . . . . . . . . 6904 1 73 . 1 1 8 8 VAL HG12 H 1 0.490 0.0500 . 1 . . . . . . . . 6904 1 74 . 1 1 8 8 VAL HG13 H 1 0.490 0.0500 . 1 . . . . . . . . 6904 1 75 . 1 1 8 8 VAL HG21 H 1 1.070 0.0500 . 1 . . . . . . . . 6904 1 76 . 1 1 8 8 VAL HG22 H 1 1.070 0.0500 . 1 . . . . . . . . 6904 1 77 . 1 1 8 8 VAL HG23 H 1 1.070 0.0500 . 1 . . . . . . . . 6904 1 78 . 1 1 8 8 VAL C C 13 171.00 0.1500 . 1 . . . . . . . . 6904 1 79 . 1 1 8 8 VAL CA C 13 55.580 0.1500 . 1 . . . . . . . . 6904 1 80 . 1 1 8 8 VAL CB C 13 30.700 0.1500 . 1 . . . . . . . . 6904 1 81 . 1 1 8 8 VAL CG1 C 13 19.060 0.1500 . 1 . . . . . . . . 6904 1 82 . 1 1 8 8 VAL CG2 C 13 16.150 0.1500 . 1 . . . . . . . . 6904 1 83 . 1 1 8 8 VAL N N 15 117.540 0.1500 . 1 . . . . . . . . 6904 1 84 . 1 1 9 9 TYR H H 1 8.220 0.0500 . 1 . . . . . . . . 6904 1 85 . 1 1 9 9 TYR HA H 1 5.120 0.0500 . 1 . . . . . . . . 6904 1 86 . 1 1 9 9 TYR HB2 H 1 3.100 0.0500 . 1 . . . . . . . . 6904 1 87 . 1 1 9 9 TYR HB3 H 1 3.100 0.0500 . 1 . . . . . . . . 6904 1 88 . 1 1 9 9 TYR C C 13 173.620 0.1500 . 1 . . . . . . . . 6904 1 89 . 1 1 9 9 TYR CA C 13 54.260 0.1500 . 1 . . . . . . . . 6904 1 90 . 1 1 9 9 TYR CB C 13 37.640 0.1500 . 1 . . . . . . . . 6904 1 91 . 1 1 9 9 TYR N N 15 116.700 0.1500 . 1 . . . . . . . . 6904 1 92 . 1 1 9 9 TYR HD1 H 1 6.760 0.0500 . 1 . . . . . . . . 6904 1 93 . 1 1 9 9 TYR HE1 H 1 6.540 0.0500 . 1 . . . . . . . . 6904 1 94 . 1 1 10 10 GLU H H 1 8.900 0.0500 . 1 . . . . . . . . 6904 1 95 . 1 1 10 10 GLU HA H 1 3.850 0.0500 . 1 . . . . . . . . 6904 1 96 . 1 1 10 10 GLU HB2 H 1 1.900 0.0500 . 1 . . . . . . . . 6904 1 97 . 1 1 10 10 GLU HB3 H 1 1.630 0.0500 . 1 . . . . . . . . 6904 1 98 . 1 1 10 10 GLU HG2 H 1 1.770 0.0500 . 1 . . . . . . . . 6904 1 99 . 1 1 10 10 GLU HG3 H 1 1.770 0.0500 . 1 . . . . . . . . 6904 1 100 . 1 1 10 10 GLU C C 13 172.650 0.1500 . 1 . . . . . . . . 6904 1 101 . 1 1 10 10 GLU CA C 13 54.250 0.1500 . 1 . . . . . . . . 6904 1 102 . 1 1 10 10 GLU CB C 13 29.550 0.1500 . 1 . . . . . . . . 6904 1 103 . 1 1 10 10 GLU CG C 13 31.620 0.1500 . 1 . . . . . . . . 6904 1 104 . 1 1 10 10 GLU N N 15 123.210 0.1500 . 1 . . . . . . . . 6904 1 105 . 1 1 11 11 HIS H H 1 8.300 0.0500 . 1 . . . . . . . . 6904 1 106 . 1 1 11 11 HIS HA H 1 5.710 0.0500 . 1 . . . . . . . . 6904 1 107 . 1 1 11 11 HIS HB2 H 1 3.100 0.0500 . 1 . . . . . . . . 6904 1 108 . 1 1 11 11 HIS HB3 H 1 2.430 0.0500 . 1 . . . . . . . . 6904 1 109 . 1 1 11 11 HIS C C 13 174.540 0.1500 . 1 . . . . . . . . 6904 1 110 . 1 1 11 11 HIS CA C 13 49.010 0.1500 . 1 . . . . . . . . 6904 1 111 . 1 1 11 11 HIS CB C 13 31.100 0.1500 . 1 . . . . . . . . 6904 1 112 . 1 1 11 11 HIS N N 15 116.270 0.1500 . 1 . . . . . . . . 6904 1 113 . 1 1 11 11 HIS HD2 H 1 6.990 0.0500 . 1 . . . . . . . . 6904 1 114 . 1 1 11 11 HIS HE1 H 1 6.640 0.0500 . 1 . . . . . . . . 6904 1 115 . 1 1 12 12 VAL H H 1 8.350 0.0500 . 1 . . . . . . . . 6904 1 116 . 1 1 12 12 VAL HA H 1 3.760 0.0500 . 1 . . . . . . . . 6904 1 117 . 1 1 12 12 VAL HB H 1 2.150 0.0500 . 1 . . . . . . . . 6904 1 118 . 1 1 12 12 VAL HG11 H 1 1.060 0.0500 . 1 . . . . . . . . 6904 1 119 . 1 1 12 12 VAL HG12 H 1 1.060 0.0500 . 1 . . . . . . . . 6904 1 120 . 1 1 12 12 VAL HG13 H 1 1.060 0.0500 . 1 . . . . . . . . 6904 1 121 . 1 1 12 12 VAL HG21 H 1 0.750 0.0500 . 1 . . . . . . . . 6904 1 122 . 1 1 12 12 VAL HG22 H 1 0.750 0.0500 . 1 . . . . . . . . 6904 1 123 . 1 1 12 12 VAL HG23 H 1 0.750 0.0500 . 1 . . . . . . . . 6904 1 124 . 1 1 12 12 VAL C C 13 172.150 0.1500 . 1 . . . . . . . . 6904 1 125 . 1 1 12 12 VAL CA C 13 59.310 0.1500 . 1 . . . . . . . . 6904 1 126 . 1 1 12 12 VAL CB C 13 29.400 0.1500 . 1 . . . . . . . . 6904 1 127 . 1 1 12 12 VAL CG1 C 13 19.030 0.1500 . 1 . . . . . . . . 6904 1 128 . 1 1 12 12 VAL CG2 C 13 14.740 0.1500 . 1 . . . . . . . . 6904 1 129 . 1 1 12 12 VAL N N 15 115.320 0.1500 . 1 . . . . . . . . 6904 1 130 . 1 1 13 13 ASN H H 1 9.440 0.0500 . 1 . . . . . . . . 6904 1 131 . 1 1 13 13 ASN HA H 1 3.080 0.0500 . 1 . . . . . . . . 6904 1 132 . 1 1 13 13 ASN HB2 H 1 2.680 0.0500 . 1 . . . . . . . . 6904 1 133 . 1 1 13 13 ASN HB3 H 1 2.510 0.0500 . 1 . . . . . . . . 6904 1 134 . 1 1 13 13 ASN C C 13 170.940 0.1500 . 1 . . . . . . . . 6904 1 135 . 1 1 13 13 ASN CA C 13 50.650 0.1500 . 1 . . . . . . . . 6904 1 136 . 1 1 13 13 ASN CB C 13 33.160 0.1500 . 1 . . . . . . . . 6904 1 137 . 1 1 13 13 ASN N N 15 115.320 0.1500 . 1 . . . . . . . . 6904 1 138 . 1 1 14 14 PHE H H 1 7.280 0.0500 . 1 . . . . . . . . 6904 1 139 . 1 1 14 14 PHE HA H 1 2.990 0.0500 . 1 . . . . . . . . 6904 1 140 . 1 1 14 14 PHE HB2 H 1 2.710 0.0500 . 1 . . . . . . . . 6904 1 141 . 1 1 14 14 PHE HB3 H 1 1.630 0.0500 . 1 . . . . . . . . 6904 1 142 . 1 1 14 14 PHE C C 13 172.390 0.1500 . 1 . . . . . . . . 6904 1 143 . 1 1 14 14 PHE CA C 13 52.740 0.1500 . 1 . . . . . . . . 6904 1 144 . 1 1 14 14 PHE CB C 13 31.670 0.1500 . 1 . . . . . . . . 6904 1 145 . 1 1 14 14 PHE N N 15 111.890 0.1500 . 1 . . . . . . . . 6904 1 146 . 1 1 14 14 PHE HD1 H 1 6.510 0.0500 . 1 . . . . . . . . 6904 1 147 . 1 1 14 14 PHE HE1 H 1 6.910 0.0500 . 1 . . . . . . . . 6904 1 148 . 1 1 14 14 PHE HZ H 1 7.240 0.0500 . 1 . . . . . . . . 6904 1 149 . 1 1 15 15 GLY H H 1 6.530 0.0500 . 1 . . . . . . . . 6904 1 150 . 1 1 15 15 GLY HA2 H 1 4.580 0.0500 . 1 . . . . . . . . 6904 1 151 . 1 1 15 15 GLY HA3 H 1 3.660 0.0500 . 1 . . . . . . . . 6904 1 152 . 1 1 15 15 GLY C C 13 170.060 0.1500 . 1 . . . . . . . . 6904 1 153 . 1 1 15 15 GLY CA C 13 40.780 0.1500 . 1 . . . . . . . . 6904 1 154 . 1 1 15 15 GLY N N 15 104.770 0.1500 . 1 . . . . . . . . 6904 1 155 . 1 1 16 16 GLY H H 1 8.480 0.0500 . 1 . . . . . . . . 6904 1 156 . 1 1 16 16 GLY HA2 H 1 3.480 0.0500 . 1 . . . . . . . . 6904 1 157 . 1 1 16 16 GLY HA3 H 1 3.850 0.0500 . 1 . . . . . . . . 6904 1 158 . 1 1 16 16 GLY C C 13 171.300 0.1500 . 1 . . . . . . . . 6904 1 159 . 1 1 16 16 GLY CA C 13 41.640 0.1500 . 1 . . . . . . . . 6904 1 160 . 1 1 16 16 GLY N N 15 105.340 0.1500 . 1 . . . . . . . . 6904 1 161 . 1 1 17 17 LYS H H 1 8.680 0.0500 . 1 . . . . . . . . 6904 1 162 . 1 1 17 17 LYS HA H 1 4.080 0.0500 . 1 . . . . . . . . 6904 1 163 . 1 1 17 17 LYS HB2 H 1 1.680 0.0500 . 1 . . . . . . . . 6904 1 164 . 1 1 17 17 LYS HB3 H 1 1.470 0.0500 . 1 . . . . . . . . 6904 1 165 . 1 1 17 17 LYS HD2 H 1 1.570 0.0500 . 2 . . . . . . . . 6904 1 166 . 1 1 17 17 LYS HD3 H 1 1.490 0.0500 . 2 . . . . . . . . 6904 1 167 . 1 1 17 17 LYS HE2 H 1 2.890 0.0500 . 1 . . . . . . . . 6904 1 168 . 1 1 17 17 LYS HG2 H 1 1.390 0.0500 . 1 . . . . . . . . 6904 1 169 . 1 1 17 17 LYS C C 13 171.100 0.1500 . 1 . . . . . . . . 6904 1 170 . 1 1 17 17 LYS CA C 13 54.290 0.1500 . 1 . . . . . . . . 6904 1 171 . 1 1 17 17 LYS CB C 13 30.140 0.1500 . 1 . . . . . . . . 6904 1 172 . 1 1 17 17 LYS CD C 13 25.860 0.1500 . 1 . . . . . . . . 6904 1 173 . 1 1 17 17 LYS CE C 13 38.800 0.1500 . 1 . . . . . . . . 6904 1 174 . 1 1 17 17 LYS CG C 13 22.340 0.1500 . 1 . . . . . . . . 6904 1 175 . 1 1 17 17 LYS N N 15 121.890 0.1500 . 1 . . . . . . . . 6904 1 176 . 1 1 18 18 SER H H 1 8.040 0.0500 . 1 . . . . . . . . 6904 1 177 . 1 1 18 18 SER HA H 1 5.340 0.0500 . 1 . . . . . . . . 6904 1 178 . 1 1 18 18 SER HB2 H 1 3.380 0.0500 . 1 . . . . . . . . 6904 1 179 . 1 1 18 18 SER HB3 H 1 2.980 0.0500 . 1 . . . . . . . . 6904 1 180 . 1 1 18 18 SER C C 13 171.280 0.1500 . 1 . . . . . . . . 6904 1 181 . 1 1 18 18 SER CA C 13 52.510 0.1500 . 1 . . . . . . . . 6904 1 182 . 1 1 18 18 SER CB C 13 65.340 0.1500 . 1 . . . . . . . . 6904 1 183 . 1 1 18 18 SER N N 15 112.300 0.1500 . 1 . . . . . . . . 6904 1 184 . 1 1 19 19 PHE H H 1 8.270 0.0500 . 1 . . . . . . . . 6904 1 185 . 1 1 19 19 PHE HA H 1 4.670 0.0500 . 1 . . . . . . . . 6904 1 186 . 1 1 19 19 PHE HB2 H 1 2.980 0.0500 . 1 . . . . . . . . 6904 1 187 . 1 1 19 19 PHE HB3 H 1 2.630 0.0500 . 1 . . . . . . . . 6904 1 188 . 1 1 19 19 PHE C C 13 168.720 0.1500 . 1 . . . . . . . . 6904 1 189 . 1 1 19 19 PHE CA C 13 54.460 0.1500 . 1 . . . . . . . . 6904 1 190 . 1 1 19 19 PHE CB C 13 39.120 0.1500 . 1 . . . . . . . . 6904 1 191 . 1 1 19 19 PHE N N 15 120.190 0.1500 . 1 . . . . . . . . 6904 1 192 . 1 1 19 19 PHE HD1 H 1 7.080 0.0500 . 1 . . . . . . . . 6904 1 193 . 1 1 19 19 PHE HE1 H 1 7.110 0.0500 . 1 . . . . . . . . 6904 1 194 . 1 1 19 19 PHE HZ H 1 6.840 0.0500 . 1 . . . . . . . . 6904 1 195 . 1 1 20 20 ASP H H 1 7.950 0.0500 . 1 . . . . . . . . 6904 1 196 . 1 1 20 20 ASP HA H 1 4.680 0.0500 . 1 . . . . . . . . 6904 1 197 . 1 1 20 20 ASP HB2 H 1 2.510 0.0500 . 1 . . . . . . . . 6904 1 198 . 1 1 20 20 ASP HB3 H 1 2.150 0.0500 . 1 . . . . . . . . 6904 1 199 . 1 1 20 20 ASP C C 13 174.390 0.1500 . 1 . . . . . . . . 6904 1 200 . 1 1 20 20 ASP CA C 13 48.420 0.1500 . 1 . . . . . . . . 6904 1 201 . 1 1 20 20 ASP CB C 13 37.230 0.1500 . 1 . . . . . . . . 6904 1 202 . 1 1 20 20 ASP N N 15 128.180 0.1500 . 1 . . . . . . . . 6904 1 203 . 1 1 21 21 ALA H H 1 9.3100 0.0500 . 1 . . . . . . . . 6904 1 204 . 1 1 21 21 ALA HA H 1 4.650 0.0500 . 1 . . . . . . . . 6904 1 205 . 1 1 21 21 ALA HB1 H 1 1.520 0.0500 . 1 . . . . . . . . 6904 1 206 . 1 1 21 21 ALA HB2 H 1 1.520 0.0500 . 1 . . . . . . . . 6904 1 207 . 1 1 21 21 ALA HB3 H 1 1.520 0.0500 . 1 . . . . . . . . 6904 1 208 . 1 1 21 21 ALA C C 13 173.020 0.1500 . 1 . . . . . . . . 6904 1 209 . 1 1 21 21 ALA CA C 13 48.040 0.1500 . 1 . . . . . . . . 6904 1 210 . 1 1 21 21 ALA CB C 13 19.930 0.1500 . 1 . . . . . . . . 6904 1 211 . 1 1 21 21 ALA N N 15 127.300 0.1500 . 1 . . . . . . . . 6904 1 212 . 1 1 22 22 THR H H 1 8.760 0.0500 . 1 . . . . . . . . 6904 1 213 . 1 1 22 22 THR HA H 1 5.140 0.0500 . 1 . . . . . . . . 6904 1 214 . 1 1 22 22 THR HB H 1 4.680 0.0500 . 1 . . . . . . . . 6904 1 215 . 1 1 22 22 THR HG21 H 1 1.160 0.0500 . 1 . . . . . . . . 6904 1 216 . 1 1 22 22 THR HG22 H 1 1.160 0.0500 . 1 . . . . . . . . 6904 1 217 . 1 1 22 22 THR HG23 H 1 1.160 0.0500 . 1 . . . . . . . . 6904 1 218 . 1 1 22 22 THR C C 13 170.620 0.1500 . 1 . . . . . . . . 6904 1 219 . 1 1 22 22 THR CA C 13 57.160 0.1500 . 1 . . . . . . . . 6904 1 220 . 1 1 22 22 THR CB C 13 66.760 0.1500 . 1 . . . . . . . . 6904 1 221 . 1 1 22 22 THR CG2 C 13 17.420 0.1500 . 1 . . . . . . . . 6904 1 222 . 1 1 22 22 THR N N 15 109.690 0.1500 . 1 . . . . . . . . 6904 1 223 . 1 1 23 23 SER H H 1 7.870 0.0500 . 1 . . . . . . . . 6904 1 224 . 1 1 23 23 SER HA H 1 4.780 0.0500 . 1 . . . . . . . . 6904 1 225 . 1 1 23 23 SER HB2 H 1 3.990 0.0500 . 1 . . . . . . . . 6904 1 226 . 1 1 23 23 SER HB3 H 1 3.900 0.0500 . 1 . . . . . . . . 6904 1 227 . 1 1 23 23 SER C C 13 169.950 0.1500 . 1 . . . . . . . . 6904 1 228 . 1 1 23 23 SER CA C 13 53.180 0.1500 . 1 . . . . . . . . 6904 1 229 . 1 1 23 23 SER CB C 13 62.850 0.1500 . 1 . . . . . . . . 6904 1 230 . 1 1 23 23 SER N N 15 114.820 0.1500 . 1 . . . . . . . . 6904 1 231 . 1 1 24 24 ASP H H 1 8.450 0.0500 . 1 . . . . . . . . 6904 1 232 . 1 1 24 24 ASP HA H 1 4.610 0.0500 . 1 . . . . . . . . 6904 1 233 . 1 1 24 24 ASP HB2 H 1 3.140 0.0500 . 1 . . . . . . . . 6904 1 234 . 1 1 24 24 ASP HB3 H 1 2.500 0.0500 . 1 . . . . . . . . 6904 1 235 . 1 1 24 24 ASP C C 13 172.700 0.1500 . 1 . . . . . . . . 6904 1 236 . 1 1 24 24 ASP CA C 13 53.590 0.1500 . 1 . . . . . . . . 6904 1 237 . 1 1 24 24 ASP CB C 13 37.400 0.1500 . 1 . . . . . . . . 6904 1 238 . 1 1 24 24 ASP N N 15 121.590 0.1500 . 1 . . . . . . . . 6904 1 239 . 1 1 25 25 GLN H H 1 8.680 0.0500 . 1 . . . . . . . . 6904 1 240 . 1 1 25 25 GLN HA H 1 4.810 0.0500 . 1 . . . . . . . . 6904 1 241 . 1 1 25 25 GLN HB2 H 1 1.300 0.0500 . 1 . . . . . . . . 6904 1 242 . 1 1 25 25 GLN HB3 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 243 . 1 1 25 25 GLN HG2 H 1 2.80 0.0500 . 2 . . . . . . . . 6904 1 244 . 1 1 25 25 GLN HG3 H 1 1.890 0.0500 . 2 . . . . . . . . 6904 1 245 . 1 1 25 25 GLN C C 13 171.440 0.1500 . 1 . . . . . . . . 6904 1 246 . 1 1 25 25 GLN CA C 13 49.950 0.1500 . 1 . . . . . . . . 6904 1 247 . 1 1 25 25 GLN CB C 13 25.430 0.1500 . 1 . . . . . . . . 6904 1 248 . 1 1 25 25 GLN CG C 13 29.720 0.1500 . 1 . . . . . . . . 6904 1 249 . 1 1 25 25 GLN N N 15 116.990 0.1500 . 1 . . . . . . . . 6904 1 250 . 1 1 26 26 PRO HA H 1 3.780 0.0500 . 1 . . . . . . . . 6904 1 251 . 1 1 26 26 PRO HB2 H 1 1.840 0.0500 . 2 . . . . . . . . 6904 1 252 . 1 1 26 26 PRO HB3 H 1 1.920 0.0500 . 2 . . . . . . . . 6904 1 253 . 1 1 26 26 PRO HG2 H 1 1.910 0.0500 . 2 . . . . . . . . 6904 1 254 . 1 1 26 26 PRO HG3 H 1 1.780 0.0500 . 2 . . . . . . . . 6904 1 255 . 1 1 26 26 PRO HD2 H 1 3.820 0.0500 . 2 . . . . . . . . 6904 1 256 . 1 1 26 26 PRO HD3 H 1 3.480 0.0500 . 2 . . . . . . . . 6904 1 257 . 1 1 26 26 PRO C C 13 171.790 0.1500 . 1 . . . . . . . . 6904 1 258 . 1 1 26 26 PRO CA C 13 61.450 0.1500 . 1 . . . . . . . . 6904 1 259 . 1 1 26 26 PRO CB C 13 28.120 0.1500 . 1 . . . . . . . . 6904 1 260 . 1 1 26 26 PRO CD C 13 47.950 0.1500 . 1 . . . . . . . . 6904 1 261 . 1 1 26 26 PRO CG C 13 23.300 0.1500 . 1 . . . . . . . . 6904 1 262 . 1 1 27 27 GLY H H 1 7.970 0.0500 . 1 . . . . . . . . 6904 1 263 . 1 1 27 27 GLY HA2 H 1 4.650 0.0500 . 1 . . . . . . . . 6904 1 264 . 1 1 27 27 GLY HA3 H 1 3.470 0.0500 . 1 . . . . . . . . 6904 1 265 . 1 1 27 27 GLY C C 13 172.020 0.1500 . 1 . . . . . . . . 6904 1 266 . 1 1 27 27 GLY CA C 13 42.190 0.1500 . 1 . . . . . . . . 6904 1 267 . 1 1 27 27 GLY N N 15 107.320 0.1500 . 1 . . . . . . . . 6904 1 268 . 1 1 28 28 ALA H H 1 7.150 0.0500 . 1 . . . . . . . . 6904 1 269 . 1 1 28 28 ALA HA H 1 3.470 0.0500 . 1 . . . . . . . . 6904 1 270 . 1 1 28 28 ALA HB1 H 1 1.200 0.0500 . 1 . . . . . . . . 6904 1 271 . 1 1 28 28 ALA HB2 H 1 1.200 0.0500 . 1 . . . . . . . . 6904 1 272 . 1 1 28 28 ALA HB3 H 1 1.200 0.0500 . 1 . . . . . . . . 6904 1 273 . 1 1 28 28 ALA C C 13 171.090 0.1500 . 1 . . . . . . . . 6904 1 274 . 1 1 28 28 ALA CA C 13 49.750 0.1500 . 1 . . . . . . . . 6904 1 275 . 1 1 28 28 ALA CB C 13 13.150 0.1500 . 1 . . . . . . . . 6904 1 276 . 1 1 28 28 ALA N N 15 117.740 0.1500 . 1 . . . . . . . . 6904 1 277 . 1 1 29 29 GLY H H 1 8.080 0.0500 . 1 . . . . . . . . 6904 1 278 . 1 1 29 29 GLY HA2 H 1 4.610 0.0500 . 1 . . . . . . . . 6904 1 279 . 1 1 29 29 GLY HA3 H 1 2.860 0.0500 . 1 . . . . . . . . 6904 1 280 . 1 1 29 29 GLY C C 13 171.570 0.1500 . 1 . . . . . . . . 6904 1 281 . 1 1 29 29 GLY CA C 13 41.870 0.1500 . 1 . . . . . . . . 6904 1 282 . 1 1 29 29 GLY N N 15 103.750 0.1500 . 1 . . . . . . . . 6904 1 283 . 1 1 30 30 ASP H H 1 7.520 0.0500 . 1 . . . . . . . . 6904 1 284 . 1 1 30 30 ASP HA H 1 4.150 0.0500 . 1 . . . . . . . . 6904 1 285 . 1 1 30 30 ASP HB2 H 1 2.740 0.0500 . 1 . . . . . . . . 6904 1 286 . 1 1 30 30 ASP HB3 H 1 2.580 0.0500 . 1 . . . . . . . . 6904 1 287 . 1 1 30 30 ASP C C 13 173.810 0.1500 . 1 . . . . . . . . 6904 1 288 . 1 1 30 30 ASP CA C 13 54.580 0.1500 . 1 . . . . . . . . 6904 1 289 . 1 1 30 30 ASP CB C 13 37.100 0.1500 . 1 . . . . . . . . 6904 1 290 . 1 1 30 30 ASP N N 15 116.940 0.1500 . 1 . . . . . . . . 6904 1 291 . 1 1 31 31 ASN H H 1 8.550 0.0500 . 1 . . . . . . . . 6904 1 292 . 1 1 31 31 ASN HA H 1 4.240 0.0500 . 1 . . . . . . . . 6904 1 293 . 1 1 31 31 ASN HB2 H 1 2.550 0.0500 . 1 . . . . . . . . 6904 1 294 . 1 1 31 31 ASN HB3 H 1 2.510 0.0500 . 1 . . . . . . . . 6904 1 295 . 1 1 31 31 ASN C C 13 173.020 0.1500 . 1 . . . . . . . . 6904 1 296 . 1 1 31 31 ASN CA C 13 52.480 0.1500 . 1 . . . . . . . . 6904 1 297 . 1 1 31 31 ASN CB C 13 35.140 0.1500 . 1 . . . . . . . . 6904 1 298 . 1 1 31 31 ASN N N 15 119.520 0.1500 . 1 . . . . . . . . 6904 1 299 . 1 1 32 32 LEU H H 1 8.040 0.0500 . 1 . . . . . . . . 6904 1 300 . 1 1 32 32 LEU HA H 1 4.160 0.0500 . 1 . . . . . . . . 6904 1 301 . 1 1 32 32 LEU HB2 H 1 1.510 0.0500 . 1 . . . . . . . . 6904 1 302 . 1 1 32 32 LEU HG H 1 1.360 0.0500 . 1 . . . . . . . . 6904 1 303 . 1 1 32 32 LEU HD11 H 1 0.530 0.0500 . 1 . . . . . . . . 6904 1 304 . 1 1 32 32 LEU HD12 H 1 0.530 0.0500 . 1 . . . . . . . . 6904 1 305 . 1 1 32 32 LEU HD13 H 1 0.530 0.0500 . 1 . . . . . . . . 6904 1 306 . 1 1 32 32 LEU HD21 H 1 0.480 0.0500 . 1 . . . . . . . . 6904 1 307 . 1 1 32 32 LEU HD22 H 1 0.480 0.0500 . 1 . . . . . . . . 6904 1 308 . 1 1 32 32 LEU HD23 H 1 0.480 0.0500 . 1 . . . . . . . . 6904 1 309 . 1 1 32 32 LEU C C 13 173.190 0.1500 . 1 . . . . . . . . 6904 1 310 . 1 1 32 32 LEU CA C 13 50.410 0.1500 . 1 . . . . . . . . 6904 1 311 . 1 1 32 32 LEU CB C 13 37.790 0.1500 . 1 . . . . . . . . 6904 1 312 . 1 1 32 32 LEU CG C 13 24.240 0.1500 . 1 . . . . . . . . 6904 1 313 . 1 1 32 32 LEU CD1 C 13 22.550 0.1500 . 1 . . . . . . . . 6904 1 314 . 1 1 32 32 LEU CD2 C 13 20.470 0.1500 . 1 . . . . . . . . 6904 1 315 . 1 1 32 32 LEU N N 15 116.840 0.1500 . 1 . . . . . . . . 6904 1 316 . 1 1 33 33 ASN H H 1 7.430 0.0500 . 1 . . . . . . . . 6904 1 317 . 1 1 33 33 ASN HA H 1 4.170 0.0500 . 1 . . . . . . . . 6904 1 318 . 1 1 33 33 ASN HB2 H 1 2.850 0.0500 . 1 . . . . . . . . 6904 1 319 . 1 1 33 33 ASN HB3 H 1 2.680 0.0500 . 1 . . . . . . . . 6904 1 320 . 1 1 33 33 ASN C C 13 173.230 0.1500 . 1 . . . . . . . . 6904 1 321 . 1 1 33 33 ASN CA C 13 51.870 0.1500 . 1 . . . . . . . . 6904 1 322 . 1 1 33 33 ASN CB C 13 34.580 0.1500 . 1 . . . . . . . . 6904 1 323 . 1 1 33 33 ASN N N 15 118.950 0.1500 . 1 . . . . . . . . 6904 1 324 . 1 1 34 34 ASP H H 1 8.130 0.0500 . 1 . . . . . . . . 6904 1 325 . 1 1 34 34 ASP HA H 1 3.990 0.0500 . 1 . . . . . . . . 6904 1 326 . 1 1 34 34 ASP HB2 H 1 2.840 0.0500 . 1 . . . . . . . . 6904 1 327 . 1 1 34 34 ASP HB3 H 1 2.550 0.0500 . 1 . . . . . . . . 6904 1 328 . 1 1 34 34 ASP C C 13 172.100 0.1500 . 1 . . . . . . . . 6904 1 329 . 1 1 34 34 ASP CA C 13 53.600 0.1500 . 1 . . . . . . . . 6904 1 330 . 1 1 34 34 ASP CB C 13 34.730 0.1500 . 1 . . . . . . . . 6904 1 331 . 1 1 34 34 ASP N N 15 122.540 0.1500 . 1 . . . . . . . . 6904 1 332 . 1 1 35 35 LYS H H 1 7.960 0.0500 . 1 . . . . . . . . 6904 1 333 . 1 1 35 35 LYS HA H 1 4.570 0.0500 . 1 . . . . . . . . 6904 1 334 . 1 1 35 35 LYS HB2 H 1 1.980 0.0500 . 2 . . . . . . . . 6904 1 335 . 1 1 35 35 LYS HB3 H 1 1.250 0.0500 . 2 . . . . . . . . 6904 1 336 . 1 1 35 35 LYS HG2 H 1 1.290 0.0500 . 2 . . . . . . . . 6904 1 337 . 1 1 35 35 LYS HG3 H 1 1.200 0.0500 . 2 . . . . . . . . 6904 1 338 . 1 1 35 35 LYS HD2 H 1 1.530 0.0500 . 2 . . . . . . . . 6904 1 339 . 1 1 35 35 LYS HE2 H 1 2.920 0.0500 . 2 . . . . . . . . 6904 1 340 . 1 1 35 35 LYS C C 13 176.040 0.1500 . 1 . . . . . . . . 6904 1 341 . 1 1 35 35 LYS CA C 13 52.950 0.1500 . 1 . . . . . . . . 6904 1 342 . 1 1 35 35 LYS CB C 13 34.450 0.1500 . 1 . . . . . . . . 6904 1 343 . 1 1 35 35 LYS CE C 13 39.470 0.1500 . 1 . . . . . . . . 6904 1 344 . 1 1 35 35 LYS CD C 13 26.610 0.1500 . 1 . . . . . . . . 6904 1 345 . 1 1 35 35 LYS CG C 13 21.910 0.1500 . 1 . . . . . . . . 6904 1 346 . 1 1 35 35 LYS N N 15 111.610 0.1500 . 1 . . . . . . . . 6904 1 347 . 1 1 36 36 ILE H H 1 8.440 0.0500 . 1 . . . . . . . . 6904 1 348 . 1 1 36 36 ILE HA H 1 3.830 0.0500 . 1 . . . . . . . . 6904 1 349 . 1 1 36 36 ILE HB H 1 1.740 0.0500 . 1 . . . . . . . . 6904 1 350 . 1 1 36 36 ILE HG12 H 1 2.290 0.0500 . 2 . . . . . . . . 6904 1 351 . 1 1 36 36 ILE HG13 H 1 0.710 0.0500 . 2 . . . . . . . . 6904 1 352 . 1 1 36 36 ILE HG21 H 1 0.820 0.0500 . 1 . . . . . . . . 6904 1 353 . 1 1 36 36 ILE HG22 H 1 0.820 0.0500 . 1 . . . . . . . . 6904 1 354 . 1 1 36 36 ILE HG23 H 1 0.820 0.0500 . 1 . . . . . . . . 6904 1 355 . 1 1 36 36 ILE HD11 H 1 0.900 0.0500 . 1 . . . . . . . . 6904 1 356 . 1 1 36 36 ILE HD12 H 1 0.900 0.0500 . 1 . . . . . . . . 6904 1 357 . 1 1 36 36 ILE HD13 H 1 0.900 0.0500 . 1 . . . . . . . . 6904 1 358 . 1 1 36 36 ILE C C 13 174.360 0.1500 . 1 . . . . . . . . 6904 1 359 . 1 1 36 36 ILE CA C 13 61.520 0.1500 . 1 . . . . . . . . 6904 1 360 . 1 1 36 36 ILE CB C 13 35.400 0.1500 . 1 . . . . . . . . 6904 1 361 . 1 1 36 36 ILE CD1 C 13 10.860 0.1500 . 1 . . . . . . . . 6904 1 362 . 1 1 36 36 ILE CG1 C 13 14.450 0.1500 . 1 . . . . . . . . 6904 1 363 . 1 1 36 36 ILE CG2 C 13 26.890 0.1500 . 1 . . . . . . . . 6904 1 364 . 1 1 36 36 ILE N N 15 123.430 0.1500 . 1 . . . . . . . . 6904 1 365 . 1 1 37 37 SER H H 1 8.790 0.0500 . 1 . . . . . . . . 6904 1 366 . 1 1 37 37 SER HA H 1 5.090 0.0500 . 1 . . . . . . . . 6904 1 367 . 1 1 37 37 SER HB2 H 1 4.080 0.0500 . 1 . . . . . . . . 6904 1 368 . 1 1 37 37 SER HB3 H 1 3.150 0.0500 . 1 . . . . . . . . 6904 1 369 . 1 1 37 37 SER C C 13 169.930 0.1500 . 1 . . . . . . . . 6904 1 370 . 1 1 37 37 SER CA C 13 56.00 0.1500 . 1 . . . . . . . . 6904 1 371 . 1 1 37 37 SER CB C 13 64.180 0.1500 . 1 . . . . . . . . 6904 1 372 . 1 1 37 37 SER N N 15 122.850 0.1500 . 1 . . . . . . . . 6904 1 373 . 1 1 38 38 SER H H 1 7.940 0.0500 . 1 . . . . . . . . 6904 1 374 . 1 1 38 38 SER HA H 1 4.230 0.0500 . 1 . . . . . . . . 6904 1 375 . 1 1 38 38 SER HB2 H 1 3.960 0.0500 . 1 . . . . . . . . 6904 1 376 . 1 1 38 38 SER HB3 H 1 3.850 0.0500 . 1 . . . . . . . . 6904 1 377 . 1 1 38 38 SER C C 13 169.760 0.1500 . 1 . . . . . . . . 6904 1 378 . 1 1 38 38 SER CA C 13 56.790 0.1500 . 1 . . . . . . . . 6904 1 379 . 1 1 38 38 SER CB C 13 61.660 0.1500 . 1 . . . . . . . . 6904 1 380 . 1 1 38 38 SER N N 15 113.400 0.1500 . 1 . . . . . . . . 6904 1 381 . 1 1 39 39 ILE H H 1 8.470 0.0500 . 1 . . . . . . . . 6904 1 382 . 1 1 39 39 ILE HA H 1 5.030 0.0500 . 1 . . . . . . . . 6904 1 383 . 1 1 39 39 ILE HB H 1 1.140 0.0500 . 1 . . . . . . . . 6904 1 384 . 1 1 39 39 ILE HG12 H 1 0.540 0.0500 . 2 . . . . . . . . 6904 1 385 . 1 1 39 39 ILE HG13 H 1 0.880 0.0500 . 2 . . . . . . . . 6904 1 386 . 1 1 39 39 ILE HG21 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 387 . 1 1 39 39 ILE HG22 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 388 . 1 1 39 39 ILE HG23 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 389 . 1 1 39 39 ILE HD11 H 1 -0.450 0.0500 . 1 . . . . . . . . 6904 1 390 . 1 1 39 39 ILE HD12 H 1 -0.450 0.0500 . 1 . . . . . . . . 6904 1 391 . 1 1 39 39 ILE HD13 H 1 -0.450 0.0500 . 1 . . . . . . . . 6904 1 392 . 1 1 39 39 ILE C C 13 171.730 0.1500 . 1 . . . . . . . . 6904 1 393 . 1 1 39 39 ILE CA C 13 58.360 0.1500 . 1 . . . . . . . . 6904 1 394 . 1 1 39 39 ILE CB C 13 43.120 0.1500 . 1 . . . . . . . . 6904 1 395 . 1 1 39 39 ILE CG1 C 13 25.030 0.1500 . 1 . . . . . . . . 6904 1 396 . 1 1 39 39 ILE CG2 C 13 14.870 0.1500 . 1 . . . . . . . . 6904 1 397 . 1 1 39 39 ILE CD1 C 13 10.260 0.1500 . 1 . . . . . . . . 6904 1 398 . 1 1 39 39 ILE N N 15 117.500 0.1500 . 1 . . . . . . . . 6904 1 399 . 1 1 40 40 LYS H H 1 9.740 0.0500 . 1 . . . . . . . . 6904 1 400 . 1 1 40 40 LYS HA H 1 4.910 0.0500 . 1 . . . . . . . . 6904 1 401 . 1 1 40 40 LYS HB2 H 1 1.670 0.0500 . 2 . . . . . . . . 6904 1 402 . 1 1 40 40 LYS HB3 H 1 1.530 0.0500 . 2 . . . . . . . . 6904 1 403 . 1 1 40 40 LYS HG2 H 1 1.140 0.0500 . 2 . . . . . . . . 6904 1 404 . 1 1 40 40 LYS HG3 H 1 0.560 0.0500 . 2 . . . . . . . . 6904 1 405 . 1 1 40 40 LYS HD2 H 1 1.380 0.0500 . 2 . . . . . . . . 6904 1 406 . 1 1 40 40 LYS HD3 H 1 1.200 0.0500 . 2 . . . . . . . . 6904 1 407 . 1 1 40 40 LYS C C 13 171.950 0.1500 . 1 . . . . . . . . 6904 1 408 . 1 1 40 40 LYS CA C 13 53.500 0.1500 . 1 . . . . . . . . 6904 1 409 . 1 1 40 40 LYS CB C 13 32.220 0.1500 . 1 . . . . . . . . 6904 1 410 . 1 1 40 40 LYS CE C 13 37.350 0.1500 . 1 . . . . . . . . 6904 1 411 . 1 1 40 40 LYS CD C 13 26.560 0.1500 . 1 . . . . . . . . 6904 1 412 . 1 1 40 40 LYS CG C 13 24.030 0.1500 . 1 . . . . . . . . 6904 1 413 . 1 1 40 40 LYS N N 15 125.580 0.1500 . 1 . . . . . . . . 6904 1 414 . 1 1 41 41 VAL H H 1 9.090 0.0500 . 1 . . . . . . . . 6904 1 415 . 1 1 41 41 VAL HA H 1 4.140 0.0500 . 1 . . . . . . . . 6904 1 416 . 1 1 41 41 VAL HB H 1 2.580 0.0500 . 1 . . . . . . . . 6904 1 417 . 1 1 41 41 VAL HG11 H 1 0.970 0.0500 . 1 . . . . . . . . 6904 1 418 . 1 1 41 41 VAL HG12 H 1 0.970 0.0500 . 1 . . . . . . . . 6904 1 419 . 1 1 41 41 VAL HG13 H 1 0.970 0.0500 . 1 . . . . . . . . 6904 1 420 . 1 1 41 41 VAL HG21 H 1 0.870 0.0500 . 1 . . . . . . . . 6904 1 421 . 1 1 41 41 VAL HG22 H 1 0.870 0.0500 . 1 . . . . . . . . 6904 1 422 . 1 1 41 41 VAL HG23 H 1 0.870 0.0500 . 1 . . . . . . . . 6904 1 423 . 1 1 41 41 VAL C C 13 173.540 0.1500 . 1 . . . . . . . . 6904 1 424 . 1 1 41 41 VAL CA C 13 59.500 0.1500 . 1 . . . . . . . . 6904 1 425 . 1 1 41 41 VAL CB C 13 28.580 0.1500 . 1 . . . . . . . . 6904 1 426 . 1 1 41 41 VAL CG1 C 13 20.600 0.1500 . 1 . . . . . . . . 6904 1 427 . 1 1 41 41 VAL CG2 C 13 17.770 0.1500 . 1 . . . . . . . . 6904 1 428 . 1 1 41 41 VAL N N 15 125.410 0.1500 . 1 . . . . . . . . 6904 1 429 . 1 1 42 42 LYS H H 1 8.210 0.0500 . 1 . . . . . . . . 6904 1 430 . 1 1 42 42 LYS HA H 1 4.150 0.0500 . 1 . . . . . . . . 6904 1 431 . 1 1 42 42 LYS HB2 H 1 1.810 0.0500 . 2 . . . . . . . . 6904 1 432 . 1 1 42 42 LYS HB3 H 1 1.630 0.0500 . 2 . . . . . . . . 6904 1 433 . 1 1 42 42 LYS HG2 H 1 1.280 0.0500 . 2 . . . . . . . . 6904 1 434 . 1 1 42 42 LYS HG3 H 1 1.170 0.0500 . 2 . . . . . . . . 6904 1 435 . 1 1 42 42 LYS HD2 H 1 1.450 0.0500 . 2 . . . . . . . . 6904 1 436 . 1 1 42 42 LYS HD3 H 1 1.400 0.0500 . 2 . . . . . . . . 6904 1 437 . 1 1 42 42 LYS HE2 H 1 2.730 0.0500 . 2 . . . . . . . . 6904 1 438 . 1 1 42 42 LYS HE3 H 1 2.680 0.0500 . 2 . . . . . . . . 6904 1 439 . 1 1 42 42 LYS C C 13 173.880 0.1500 . 1 . . . . . . . . 6904 1 440 . 1 1 42 42 LYS CA C 13 54.760 0.1500 . 1 . . . . . . . . 6904 1 441 . 1 1 42 42 LYS CB C 13 29.470 0.1500 . 1 . . . . . . . . 6904 1 442 . 1 1 42 42 LYS CE C 13 38.370 0.1500 . 1 . . . . . . . . 6904 1 443 . 1 1 42 42 LYS CD C 13 25.150 0.1500 . 1 . . . . . . . . 6904 1 444 . 1 1 42 42 LYS CG C 13 21.730 0.1500 . 1 . . . . . . . . 6904 1 445 . 1 1 42 42 LYS N N 15 128.080 0.1500 . 1 . . . . . . . . 6904 1 446 . 1 1 43 43 SER H H 1 8.150 0.0500 . 1 . . . . . . . . 6904 1 447 . 1 1 43 43 SER HA H 1 4.420 0.0500 . 1 . . . . . . . . 6904 1 448 . 1 1 43 43 SER HB2 H 1 3.910 0.0500 . 1 . . . . . . . . 6904 1 449 . 1 1 43 43 SER HB3 H 1 3.790 0.0500 . 1 . . . . . . . . 6904 1 450 . 1 1 43 43 SER C C 13 171.020 0.1500 . 1 . . . . . . . . 6904 1 451 . 1 1 43 43 SER CA C 13 54.830 0.1500 . 1 . . . . . . . . 6904 1 452 . 1 1 43 43 SER CB C 13 60.840 0.1500 . 1 . . . . . . . . 6904 1 453 . 1 1 43 43 SER N N 15 110.240 0.1500 . 1 . . . . . . . . 6904 1 454 . 1 1 44 44 GLY H H 1 8.620 0.0500 . 1 . . . . . . . . 6904 1 455 . 1 1 44 44 GLY HA2 H 1 4.000 0.0500 . 1 . . . . . . . . 6904 1 456 . 1 1 44 44 GLY HA3 H 1 3.580 0.0500 . 1 . . . . . . . . 6904 1 457 . 1 1 44 44 GLY C C 13 167.050 0.1500 . 1 . . . . . . . . 6904 1 458 . 1 1 44 44 GLY CA C 13 41.020 0.1500 . 1 . . . . . . . . 6904 1 459 . 1 1 44 44 GLY N N 15 113.490 0.1500 . 1 . . . . . . . . 6904 1 460 . 1 1 45 45 THR H H 1 7.910 0.0500 . 1 . . . . . . . . 6904 1 461 . 1 1 45 45 THR HA H 1 4.870 0.0500 . 1 . . . . . . . . 6904 1 462 . 1 1 45 45 THR HB H 1 3.650 0.0500 . 1 . . . . . . . . 6904 1 463 . 1 1 45 45 THR HG21 H 1 0.940 0.0500 . 1 . . . . . . . . 6904 1 464 . 1 1 45 45 THR HG22 H 1 0.940 0.0500 . 1 . . . . . . . . 6904 1 465 . 1 1 45 45 THR HG23 H 1 0.940 0.0500 . 1 . . . . . . . . 6904 1 466 . 1 1 45 45 THR C C 13 170.170 0.1500 . 1 . . . . . . . . 6904 1 467 . 1 1 45 45 THR CA C 13 58.980 0.1500 . 1 . . . . . . . . 6904 1 468 . 1 1 45 45 THR CB C 13 66.590 0.1500 . 1 . . . . . . . . 6904 1 469 . 1 1 45 45 THR CG2 C 13 17.630 0.1500 . 2 . . . . . . . . 6904 1 470 . 1 1 45 45 THR N N 15 111.460 0.1500 . 1 . . . . . . . . 6904 1 471 . 1 1 46 46 TRP H H 1 8.670 0.0500 . 1 . . . . . . . . 6904 1 472 . 1 1 46 46 TRP HA H 1 4.660 0.0500 . 1 . . . . . . . . 6904 1 473 . 1 1 46 46 TRP HB2 H 1 2.610 0.0500 . 1 . . . . . . . . 6904 1 474 . 1 1 46 46 TRP HB3 H 1 2.210 0.0500 . 1 . . . . . . . . 6904 1 475 . 1 1 46 46 TRP C C 13 168.770 0.1500 . 1 . . . . . . . . 6904 1 476 . 1 1 46 46 TRP CA C 13 52.3000 0.1500 . 1 . . . . . . . . 6904 1 477 . 1 1 46 46 TRP CB C 13 29.700 0.1500 . 1 . . . . . . . . 6904 1 478 . 1 1 46 46 TRP N N 15 126.070 0.1500 . 1 . . . . . . . . 6904 1 479 . 1 1 46 46 TRP HZ2 H 1 6.410 0.0500 . 1 . . . . . . . . 6904 1 480 . 1 1 46 46 TRP HZ3 H 1 6.920 0.0500 . 1 . . . . . . . . 6904 1 481 . 1 1 46 46 TRP HD1 H 1 6.870 0.0500 . 1 . . . . . . . . 6904 1 482 . 1 1 46 46 TRP HE3 H 1 6.460 0.0500 . 1 . . . . . . . . 6904 1 483 . 1 1 46 46 TRP HH2 H 1 7.230 0.0500 . 1 . . . . . . . . 6904 1 484 . 1 1 46 46 TRP HE1 H 1 10.450 0.0500 . 1 . . . . . . . . 6904 1 485 . 1 1 47 47 ARG H H 1 9.110 0.0500 . 1 . . . . . . . . 6904 1 486 . 1 1 47 47 ARG HA H 1 5.040 0.0500 . 1 . . . . . . . . 6904 1 487 . 1 1 47 47 ARG HB2 H 1 1.260 0.0500 . 2 . . . . . . . . 6904 1 488 . 1 1 47 47 ARG HG2 H 1 1.050 0.0500 . 2 . . . . . . . . 6904 1 489 . 1 1 47 47 ARG HG3 H 1 0.400 0.0500 . 2 . . . . . . . . 6904 1 490 . 1 1 47 47 ARG HD2 H 1 2.220 0.0500 . 2 . . . . . . . . 6904 1 491 . 1 1 47 47 ARG HD3 H 1 1.420 0.0500 . 2 . . . . . . . . 6904 1 492 . 1 1 47 47 ARG C C 13 171.410 0.1500 . 1 . . . . . . . . 6904 1 493 . 1 1 47 47 ARG CA C 13 51.650 0.1500 . 1 . . . . . . . . 6904 1 494 . 1 1 47 47 ARG CB C 13 30.950 0.1500 . 1 . . . . . . . . 6904 1 495 . 1 1 47 47 ARG CD C 13 40.160 0.1500 . 1 . . . . . . . . 6904 1 496 . 1 1 47 47 ARG CG C 13 23.090 0.1500 . 1 . . . . . . . . 6904 1 497 . 1 1 47 47 ARG N N 15 123.570 0.1500 . 1 . . . . . . . . 6904 1 498 . 1 1 48 48 PHE H H 1 9.450 0.0500 . 1 . . . . . . . . 6904 1 499 . 1 1 48 48 PHE HA H 1 5.170 0.0500 . 1 . . . . . . . . 6904 1 500 . 1 1 48 48 PHE HB2 H 1 3.170 0.0500 . 2 . . . . . . . . 6904 1 501 . 1 1 48 48 PHE HB3 H 1 3.120 0.0500 . 2 . . . . . . . . 6904 1 502 . 1 1 48 48 PHE C C 13 171.830 0.1500 . 1 . . . . . . . . 6904 1 503 . 1 1 48 48 PHE CA C 13 53.340 0.1500 . 1 . . . . . . . . 6904 1 504 . 1 1 48 48 PHE CB C 13 37.970 0.1500 . 1 . . . . . . . . 6904 1 505 . 1 1 48 48 PHE N N 15 125.100 0.1500 . 1 . . . . . . . . 6904 1 506 . 1 1 48 48 PHE HD1 H 1 7.230 0.0500 . 1 . . . . . . . . 6904 1 507 . 1 1 48 48 PHE HE1 H 1 7.370 0.0500 . 1 . . . . . . . . 6904 1 508 . 1 1 48 48 PHE HZ H 1 6.990 0.0500 . 1 . . . . . . . . 6904 1 509 . 1 1 49 49 TYR H H 1 9.330 0.0500 . 1 . . . . . . . . 6904 1 510 . 1 1 49 49 TYR HA H 1 5.600 0.0500 . 1 . . . . . . . . 6904 1 511 . 1 1 49 49 TYR HB2 H 1 3.610 0.0500 . 1 . . . . . . . . 6904 1 512 . 1 1 49 49 TYR HB3 H 1 3.210 0.0500 . 1 . . . . . . . . 6904 1 513 . 1 1 49 49 TYR C C 13 175.710 0.1500 . 1 . . . . . . . . 6904 1 514 . 1 1 49 49 TYR CA C 13 53.570 0.1500 . 1 . . . . . . . . 6904 1 515 . 1 1 49 49 TYR CB C 13 37.200 0.1500 . 1 . . . . . . . . 6904 1 516 . 1 1 49 49 TYR N N 15 118.320 0.1500 . 1 . . . . . . . . 6904 1 517 . 1 1 49 49 TYR HD1 H 1 7.000 0.0500 . 1 . . . . . . . . 6904 1 518 . 1 1 49 49 TYR HE1 H 1 6.680 0.0500 . 1 . . . . . . . . 6904 1 519 . 1 1 50 50 GLU H H 1 8.790 0.0500 . 1 . . . . . . . . 6904 1 520 . 1 1 50 50 GLU HA H 1 4.500 0.0500 . 1 . . . . . . . . 6904 1 521 . 1 1 50 50 GLU HB2 H 1 2.090 0.0500 . 1 . . . . . . . . 6904 1 522 . 1 1 50 50 GLU HB3 H 1 1.820 0.0500 . 1 . . . . . . . . 6904 1 523 . 1 1 50 50 GLU HG2 H 1 2.100 0.0500 . 1 . . . . . . . . 6904 1 524 . 1 1 50 50 GLU HG3 H 1 1.400 0.0500 . 1 . . . . . . . . 6904 1 525 . 1 1 50 50 GLU C C 13 173.290 0.1500 . 1 . . . . . . . . 6904 1 526 . 1 1 50 50 GLU CA C 13 54.600 0.1500 . 1 . . . . . . . . 6904 1 527 . 1 1 50 50 GLU CG C 13 27.670 0.1500 . 1 . . . . . . . . 6904 1 528 . 1 1 50 50 GLU N N 15 119.020 0.1500 . 1 . . . . . . . . 6904 1 529 . 1 1 51 51 TYR H H 1 8.360 0.0500 . 1 . . . . . . . . 6904 1 530 . 1 1 51 51 TYR HA H 1 5.710 0.0500 . 1 . . . . . . . . 6904 1 531 . 1 1 51 51 TYR HB2 H 1 3.290 0.0500 . 1 . . . . . . . . 6904 1 532 . 1 1 51 51 TYR HB3 H 1 2.410 0.0500 . 1 . . . . . . . . 6904 1 533 . 1 1 51 51 TYR C C 13 173.830 0.1500 . 1 . . . . . . . . 6904 1 534 . 1 1 51 51 TYR CA C 13 51.030 0.1500 . 1 . . . . . . . . 6904 1 535 . 1 1 51 51 TYR CB C 13 37.900 0.1500 . 1 . . . . . . . . 6904 1 536 . 1 1 51 51 TYR N N 15 120.050 0.1500 . 1 . . . . . . . . 6904 1 537 . 1 1 51 51 TYR HD1 H 1 6.990 0.0500 . 1 . . . . . . . . 6904 1 538 . 1 1 51 51 TYR HE1 H 1 6.730 0.0500 . 1 . . . . . . . . 6904 1 539 . 1 1 52 52 ILE H H 1 8.420 0.0500 . 1 . . . . . . . . 6904 1 540 . 1 1 52 52 ILE HA H 1 3.760 0.0500 . 1 . . . . . . . . 6904 1 541 . 1 1 52 52 ILE HB H 1 1.860 0.0500 . 1 . . . . . . . . 6904 1 542 . 1 1 52 52 ILE HG12 H 1 1.170 0.0500 . 2 . . . . . . . . 6904 1 543 . 1 1 52 52 ILE HG21 H 1 1.080 0.0500 . 1 . . . . . . . . 6904 1 544 . 1 1 52 52 ILE HG22 H 1 1.080 0.0500 . 1 . . . . . . . . 6904 1 545 . 1 1 52 52 ILE HG23 H 1 1.080 0.0500 . 1 . . . . . . . . 6904 1 546 . 1 1 52 52 ILE HD11 H 1 0.730 0.0500 . 1 . . . . . . . . 6904 1 547 . 1 1 52 52 ILE HD12 H 1 0.730 0.0500 . 1 . . . . . . . . 6904 1 548 . 1 1 52 52 ILE HD13 H 1 0.730 0.0500 . 1 . . . . . . . . 6904 1 549 . 1 1 52 52 ILE C C 13 171.920 0.1500 . 1 . . . . . . . . 6904 1 550 . 1 1 52 52 ILE CA C 13 58.950 0.1500 . 1 . . . . . . . . 6904 1 551 . 1 1 52 52 ILE CB C 13 36.570 0.1500 . 1 . . . . . . . . 6904 1 552 . 1 1 52 52 ILE CG1 C 13 22.270 0.0500 . 1 . . . . . . . . 6904 1 553 . 1 1 52 52 ILE CG2 C 13 14.830 0.0500 . 1 . . . . . . . . 6904 1 554 . 1 1 52 52 ILE CD1 C 13 10.970 0.0500 . 1 . . . . . . . . 6904 1 555 . 1 1 52 52 ILE N N 15 116.710 0.1500 . 1 . . . . . . . . 6904 1 556 . 1 1 53 53 ASN H H 1 9.370 0.0500 . 1 . . . . . . . . 6904 1 557 . 1 1 53 53 ASN HA H 1 3.170 0.0500 . 1 . . . . . . . . 6904 1 558 . 1 1 53 53 ASN HB2 H 1 2.590 0.0500 . 1 . . . . . . . . 6904 1 559 . 1 1 53 53 ASN HB3 H 1 2.510 0.0500 . 1 . . . . . . . . 6904 1 560 . 1 1 53 53 ASN C C 13 170.880 0.1500 . 1 . . . . . . . . 6904 1 561 . 1 1 53 53 ASN CA C 13 50.750 0.1500 . 1 . . . . . . . . 6904 1 562 . 1 1 53 53 ASN CB C 13 33.230 0.1500 . 1 . . . . . . . . 6904 1 563 . 1 1 53 53 ASN N N 15 114.750 0.1500 . 1 . . . . . . . . 6904 1 564 . 1 1 54 54 TYR H H 1 7.530 0.0500 . 1 . . . . . . . . 6904 1 565 . 1 1 54 54 TYR HA H 1 2.740 0.0500 . 1 . . . . . . . . 6904 1 566 . 1 1 54 54 TYR HB2 H 1 2.680 0.0500 . 1 . . . . . . . . 6904 1 567 . 1 1 54 54 TYR HB3 H 1 1.680 0.0500 . 1 . . . . . . . . 6904 1 568 . 1 1 54 54 TYR C C 13 172.450 0.1500 . 1 . . . . . . . . 6904 1 569 . 1 1 54 54 TYR CA C 13 51.900 0.1500 . 1 . . . . . . . . 6904 1 570 . 1 1 54 54 TYR CB C 13 30.610 0.1500 . 1 . . . . . . . . 6904 1 571 . 1 1 54 54 TYR N N 15 111.940 0.1500 . 1 . . . . . . . . 6904 1 572 . 1 1 54 54 TYR HD1 H 1 6.480 0.0500 . 1 . . . . . . . . 6904 1 573 . 1 1 54 54 TYR HE1 H 1 6.390 0.0500 . 1 . . . . . . . . 6904 1 574 . 1 1 55 55 GLY H H 1 6.510 0.0500 . 1 . . . . . . . . 6904 1 575 . 1 1 55 55 GLY HA2 H 1 4.590 0.0500 . 1 . . . . . . . . 6904 1 576 . 1 1 55 55 GLY HA3 H 1 3.660 0.0500 . 1 . . . . . . . . 6904 1 577 . 1 1 55 55 GLY C C 13 169.940 0.1500 . 1 . . . . . . . . 6904 1 578 . 1 1 55 55 GLY CA C 13 41.030 0.1500 . 1 . . . . . . . . 6904 1 579 . 1 1 55 55 GLY N N 15 105.280 0.1500 . 1 . . . . . . . . 6904 1 580 . 1 1 56 56 GLY H H 1 8.470 0.0500 . 1 . . . . . . . . 6904 1 581 . 1 1 56 56 GLY HA2 H 1 3.850 0.0500 . 1 . . . . . . . . 6904 1 582 . 1 1 56 56 GLY HA3 H 1 3.750 0.0500 . 1 . . . . . . . . 6904 1 583 . 1 1 56 56 GLY C C 13 171.650 0.1500 . 1 . . . . . . . . 6904 1 584 . 1 1 56 56 GLY CA C 13 41.900 0.1500 . 1 . . . . . . . . 6904 1 585 . 1 1 56 56 GLY N N 15 106.780 0.1500 . 1 . . . . . . . . 6904 1 586 . 1 1 57 57 ARG H H 1 8.820 0.0500 . 1 . . . . . . . . 6904 1 587 . 1 1 57 57 ARG HA H 1 3.580 0.0500 . 1 . . . . . . . . 6904 1 588 . 1 1 57 57 ARG HB2 H 1 1.230 0.0500 . 1 . . . . . . . . 6904 1 589 . 1 1 57 57 ARG HB3 H 1 0.880 0.0500 . 2 . . . . . . . . 6904 1 590 . 1 1 57 57 ARG HD2 H 1 2.930 0.0500 . 1 . . . . . . . . 6904 1 591 . 1 1 57 57 ARG HD3 H 1 3.140 0.0500 . 1 . . . . . . . . 6904 1 592 . 1 1 57 57 ARG HG2 H 1 1.460 0.0500 . 2 . . . . . . . . 6904 1 593 . 1 1 57 57 ARG HG3 H 1 1.310 0.0500 . 2 . . . . . . . . 6904 1 594 . 1 1 57 57 ARG C C 13 169.910 0.1500 . 1 . . . . . . . . 6904 1 595 . 1 1 57 57 ARG CA C 13 53.770 0.1500 . 1 . . . . . . . . 6904 1 596 . 1 1 57 57 ARG CB C 13 28.750 0.1500 . 1 . . . . . . . . 6904 1 597 . 1 1 57 57 ARG CD C 13 40.810 0.1500 . 1 . . . . . . . . 6904 1 598 . 1 1 57 57 ARG CG C 13 23.410 0.1500 . 1 . . . . . . . . 6904 1 599 . 1 1 57 57 ARG N N 15 120.260 0.1500 . 1 . . . . . . . . 6904 1 600 . 1 1 58 58 TYR H H 1 6.200 0.0500 . 1 . . . . . . . . 6904 1 601 . 1 1 58 58 TYR HA H 1 5.390 0.0500 . 1 . . . . . . . . 6904 1 602 . 1 1 58 58 TYR HB2 H 1 1.970 0.0500 . 1 . . . . . . . . 6904 1 603 . 1 1 58 58 TYR HB3 H 1 1.830 0.0500 . 1 . . . . . . . . 6904 1 604 . 1 1 58 58 TYR C C 13 171.330 0.1500 . 1 . . . . . . . . 6904 1 605 . 1 1 58 58 TYR CA C 13 50.680 0.1500 . 1 . . . . . . . . 6904 1 606 . 1 1 58 58 TYR CB C 13 38.530 0.1500 . 1 . . . . . . . . 6904 1 607 . 1 1 58 58 TYR N N 15 110.860 0.1500 . 1 . . . . . . . . 6904 1 608 . 1 1 58 58 TYR HD1 H 1 6.540 0.0500 . 1 . . . . . . . . 6904 1 609 . 1 1 58 58 TYR HE1 H 1 6.390 0.0500 . 1 . . . . . . . . 6904 1 610 . 1 1 59 59 TRP H H 1 8.890 0.0500 . 1 . . . . . . . . 6904 1 611 . 1 1 59 59 TRP HA H 1 4.470 0.0500 . 1 . . . . . . . . 6904 1 612 . 1 1 59 59 TRP HB2 H 1 3.050 0.0500 . 1 . . . . . . . . 6904 1 613 . 1 1 59 59 TRP HB3 H 1 2.770 0.0500 . 1 . . . . . . . . 6904 1 614 . 1 1 59 59 TRP C C 13 171.240 0.1500 . 1 . . . . . . . . 6904 1 615 . 1 1 59 59 TRP CA C 13 55.110 0.1500 . 1 . . . . . . . . 6904 1 616 . 1 1 59 59 TRP CB C 13 30.490 0.1500 . 1 . . . . . . . . 6904 1 617 . 1 1 59 59 TRP N N 15 119.580 0.1500 . 1 . . . . . . . . 6904 1 618 . 1 1 59 59 TRP HD1 H 1 6.990 0.0500 . 1 . . . . . . . . 6904 1 619 . 1 1 59 59 TRP HE3 H 1 7.370 0.0500 . 1 . . . . . . . . 6904 1 620 . 1 1 59 59 TRP HZ2 H 1 6.550 0.0500 . 1 . . . . . . . . 6904 1 621 . 1 1 59 59 TRP HZ3 H 1 6.340 0.0500 . 1 . . . . . . . . 6904 1 622 . 1 1 59 59 TRP HH2 H 1 6.490 0.0500 . 1 . . . . . . . . 6904 1 623 . 1 1 59 59 TRP HE1 H 1 10.460 0.0500 . 1 . . . . . . . . 6904 1 624 . 1 1 60 60 ASP H H 1 8.500 0.0500 . 1 . . . . . . . . 6904 1 625 . 1 1 60 60 ASP HA H 1 5.920 0.0500 . 1 . . . . . . . . 6904 1 626 . 1 1 60 60 ASP HB2 H 1 2.450 0.0500 . 1 . . . . . . . . 6904 1 627 . 1 1 60 60 ASP HB3 H 1 2.180 0.0500 . 1 . . . . . . . . 6904 1 628 . 1 1 60 60 ASP C C 13 174.220 0.1500 . 1 . . . . . . . . 6904 1 629 . 1 1 60 60 ASP CA C 13 50.190 0.1500 . 1 . . . . . . . . 6904 1 630 . 1 1 60 60 ASP CB C 13 39.100 0.1500 . 1 . . . . . . . . 6904 1 631 . 1 1 60 60 ASP N N 15 123.800 0.1500 . 1 . . . . . . . . 6904 1 632 . 1 1 61 61 LEU H H 1 9.460 0.0500 . 1 . . . . . . . . 6904 1 633 . 1 1 61 61 LEU HA H 1 4.740 0.0500 . 1 . . . . . . . . 6904 1 634 . 1 1 61 61 LEU HB2 H 1 1.680 0.0500 . 1 . . . . . . . . 6904 1 635 . 1 1 61 61 LEU HB3 H 1 1.260 0.0500 . 1 . . . . . . . . 6904 1 636 . 1 1 61 61 LEU HG H 1 1.200 0.0500 . 1 . . . . . . . . 6904 1 637 . 1 1 61 61 LEU HD11 H 1 -0.340 0.0500 . 1 . . . . . . . . 6904 1 638 . 1 1 61 61 LEU HD12 H 1 -0.340 0.0500 . 1 . . . . . . . . 6904 1 639 . 1 1 61 61 LEU HD13 H 1 -0.340 0.0500 . 1 . . . . . . . . 6904 1 640 . 1 1 61 61 LEU HD21 H 1 0.350 0.0500 . 1 . . . . . . . . 6904 1 641 . 1 1 61 61 LEU HD22 H 1 0.350 0.0500 . 1 . . . . . . . . 6904 1 642 . 1 1 61 61 LEU HD23 H 1 0.350 0.0500 . 1 . . . . . . . . 6904 1 643 . 1 1 61 61 LEU C C 13 172.940 0.1500 . 1 . . . . . . . . 6904 1 644 . 1 1 61 61 LEU CA C 13 51.420 0.1500 . 1 . . . . . . . . 6904 1 645 . 1 1 61 61 LEU CB C 13 43.150 0.1500 . 1 . . . . . . . . 6904 1 646 . 1 1 61 61 LEU CG C 13 22.690 0.1500 . 1 . . . . . . . . 6904 1 647 . 1 1 61 61 LEU CD1 C 13 21.330 0.1500 . 1 . . . . . . . . 6904 1 648 . 1 1 61 61 LEU CD2 C 13 19.090 0.1500 . 1 . . . . . . . . 6904 1 649 . 1 1 61 61 LEU N N 15 121.750 0.1500 . 1 . . . . . . . . 6904 1 650 . 1 1 62 62 GLY H H 1 8.150 0.0500 . 1 . . . . . . . . 6904 1 651 . 1 1 62 62 GLY HA2 H 1 5.020 0.0500 . 1 . . . . . . . . 6904 1 652 . 1 1 62 62 GLY HA3 H 1 3.750 0.0500 . 1 . . . . . . . . 6904 1 653 . 1 1 62 62 GLY C C 13 169.420 0.1500 . 1 . . . . . . . . 6904 1 654 . 1 1 62 62 GLY CA C 13 40.390 0.1500 . 1 . . . . . . . . 6904 1 655 . 1 1 62 62 GLY N N 15 107.860 0.1500 . 1 . . . . . . . . 6904 1 656 . 1 1 63 63 PRO HA H 1 4.300 0.0500 . 1 . . . . . . . . 6904 1 657 . 1 1 63 63 PRO HB2 H 1 2.040 0.0500 . 2 . . . . . . . . 6904 1 658 . 1 1 63 63 PRO HB3 H 1 1.780 0.0500 . 2 . . . . . . . . 6904 1 659 . 1 1 63 63 PRO HD2 H 1 3.850 0.0500 . 2 . . . . . . . . 6904 1 660 . 1 1 63 63 PRO HD3 H 1 3.340 0.0500 . 2 . . . . . . . . 6904 1 661 . 1 1 63 63 PRO HG2 H 1 2.100 0.0500 . 2 . . . . . . . . 6904 1 662 . 1 1 63 63 PRO HG3 H 1 1.860 0.0500 . 2 . . . . . . . . 6904 1 663 . 1 1 63 63 PRO C C 13 173.670 0.1500 . 1 . . . . . . . . 6904 1 664 . 1 1 63 63 PRO CA C 13 60.490 0.1500 . 1 . . . . . . . . 6904 1 665 . 1 1 63 63 PRO CB C 13 28.660 0.1500 . 1 . . . . . . . . 6904 1 666 . 1 1 63 63 PRO CD C 13 46.640 0.1500 . 1 . . . . . . . . 6904 1 667 . 1 1 63 63 PRO CG C 13 25.350 0.1500 . 1 . . . . . . . . 6904 1 668 . 1 1 64 64 GLY H H 1 8.890 0.0500 . 1 . . . . . . . . 6904 1 669 . 1 1 64 64 GLY HA2 H 1 3.940 0.0500 . 1 . . . . . . . . 6904 1 670 . 1 1 64 64 GLY HA3 H 1 3.660 0.0500 . 1 . . . . . . . . 6904 1 671 . 1 1 64 64 GLY C C 13 167.770 0.1500 . 1 . . . . . . . . 6904 1 672 . 1 1 64 64 GLY CA C 13 41.560 0.1500 . 1 . . . . . . . . 6904 1 673 . 1 1 64 64 GLY N N 15 111.610 0.1500 . 1 . . . . . . . . 6904 1 674 . 1 1 65 65 GLU H H 1 8.070 0.0500 . 1 . . . . . . . . 6904 1 675 . 1 1 65 65 GLU HA H 1 4.390 0.0500 . 1 . . . . . . . . 6904 1 676 . 1 1 65 65 GLU HB2 H 1 1.810 0.0500 . 2 . . . . . . . . 6904 1 677 . 1 1 65 65 GLU HB3 H 1 1.730 0.0500 . 2 . . . . . . . . 6904 1 678 . 1 1 65 65 GLU HG2 H 1 2.140 0.0500 . 2 . . . . . . . . 6904 1 679 . 1 1 65 65 GLU HG3 H 1 1.630 0.0500 . 2 . . . . . . . . 6904 1 680 . 1 1 65 65 GLU C C 13 171.760 0.1500 . 1 . . . . . . . . 6904 1 681 . 1 1 65 65 GLU CA C 13 52.550 0.1500 . 1 . . . . . . . . 6904 1 682 . 1 1 65 65 GLU CB C 13 27.710 0.1500 . 1 . . . . . . . . 6904 1 683 . 1 1 65 65 GLU CG C 13 32.930 0.1500 . 1 . . . . . . . . 6904 1 684 . 1 1 65 65 GLU N N 15 117.940 0.1500 . 1 . . . . . . . . 6904 1 685 . 1 1 66 66 TYR H H 1 8.970 0.0500 . 1 . . . . . . . . 6904 1 686 . 1 1 66 66 TYR HA H 1 4.710 0.0500 . 1 . . . . . . . . 6904 1 687 . 1 1 66 66 TYR HB2 H 1 2.900 0.0500 . 1 . . . . . . . . 6904 1 688 . 1 1 66 66 TYR HB3 H 1 2.480 0.0500 . 1 . . . . . . . . 6904 1 689 . 1 1 66 66 TYR C C 13 173.730 0.1500 . 1 . . . . . . . . 6904 1 690 . 1 1 66 66 TYR CA C 13 53.050 0.1500 . 1 . . . . . . . . 6904 1 691 . 1 1 66 66 TYR CB C 13 33.090 0.1500 . 1 . . . . . . . . 6904 1 692 . 1 1 66 66 TYR N N 15 123.720 0.1500 . 1 . . . . . . . . 6904 1 693 . 1 1 66 66 TYR HD1 H 1 6.810 0.0500 . 1 . . . . . . . . 6904 1 694 . 1 1 66 66 TYR HE1 H 1 6.590 0.0500 . 1 . . . . . . . . 6904 1 695 . 1 1 67 67 SER H H 1 8.650 0.0500 . 1 . . . . . . . . 6904 1 696 . 1 1 67 67 SER HA H 1 2.980 0.0500 . 1 . . . . . . . . 6904 1 697 . 1 1 67 67 SER HB2 H 1 4.010 0.0500 . 1 . . . . . . . . 6904 1 698 . 1 1 67 67 SER HB3 H 1 3.760 0.0500 . 1 . . . . . . . . 6904 1 699 . 1 1 67 67 SER C C 13 170.340 0.1500 . 1 . . . . . . . . 6904 1 700 . 1 1 67 67 SER CA C 13 58.500 0.1500 . 1 . . . . . . . . 6904 1 701 . 1 1 67 67 SER CB C 13 59.500 0.1500 . 1 . . . . . . . . 6904 1 702 . 1 1 67 67 SER N N 15 119.810 0.1500 . 1 . . . . . . . . 6904 1 703 . 1 1 68 68 SER H H 1 7.250 0.0500 . 1 . . . . . . . . 6904 1 704 . 1 1 68 68 SER HA H 1 4.980 0.0500 . 1 . . . . . . . . 6904 1 705 . 1 1 68 68 SER HB2 H 1 3.950 0.0500 . 1 . . . . . . . . 6904 1 706 . 1 1 68 68 SER HB3 H 1 3.610 0.0500 . 1 . . . . . . . . 6904 1 707 . 1 1 68 68 SER C C 13 173.660 0.1500 . 1 . . . . . . . . 6904 1 708 . 1 1 68 68 SER CA C 13 53.280 0.1500 . 1 . . . . . . . . 6904 1 709 . 1 1 68 68 SER CB C 13 61.440 0.1500 . 1 . . . . . . . . 6904 1 710 . 1 1 68 68 SER N N 15 111.960 0.1500 . 1 . . . . . . . . 6904 1 711 . 1 1 69 69 VAL H H 1 8.080 0.0500 . 1 . . . . . . . . 6904 1 712 . 1 1 69 69 VAL HA H 1 3.590 0.0500 . 1 . . . . . . . . 6904 1 713 . 1 1 69 69 VAL HB H 1 1.860 0.0500 . 1 . . . . . . . . 6904 1 714 . 1 1 69 69 VAL HG11 H 1 0.370 0.0500 . 1 . . . . . . . . 6904 1 715 . 1 1 69 69 VAL HG12 H 1 0.370 0.0500 . 1 . . . . . . . . 6904 1 716 . 1 1 69 69 VAL HG13 H 1 0.370 0.0500 . 1 . . . . . . . . 6904 1 717 . 1 1 69 69 VAL HG21 H 1 0.790 0.0500 . 1 . . . . . . . . 6904 1 718 . 1 1 69 69 VAL HG22 H 1 0.790 0.0500 . 1 . . . . . . . . 6904 1 719 . 1 1 69 69 VAL HG23 H 1 0.790 0.0500 . 1 . . . . . . . . 6904 1 720 . 1 1 69 69 VAL C C 13 174.390 0.1500 . 1 . . . . . . . . 6904 1 721 . 1 1 69 69 VAL CA C 13 62.310 0.1500 . 1 . . . . . . . . 6904 1 722 . 1 1 69 69 VAL CB C 13 25.860 0.1500 . 1 . . . . . . . . 6904 1 723 . 1 1 69 69 VAL CG1 C 13 19.740 0.1500 . 1 . . . . . . . . 6904 1 724 . 1 1 69 69 VAL CG2 C 13 15.120 0.1500 . 1 . . . . . . . . 6904 1 725 . 1 1 69 69 VAL N N 15 122.420 0.1500 . 1 . . . . . . . . 6904 1 726 . 1 1 70 70 GLU H H 1 7.850 0.0500 . 1 . . . . . . . . 6904 1 727 . 1 1 70 70 GLU HA H 1 4.100 0.0500 . 1 . . . . . . . . 6904 1 728 . 1 1 70 70 GLU HB2 H 1 1.790 0.0500 . 2 . . . . . . . . 6904 1 729 . 1 1 70 70 GLU HB3 H 1 1.700 0.0500 . 2 . . . . . . . . 6904 1 730 . 1 1 70 70 GLU HG2 H 1 2.220 0.0500 . 2 . . . . . . . . 6904 1 731 . 1 1 70 70 GLU HG3 H 1 2.140 0.0500 . 2 . . . . . . . . 6904 1 732 . 1 1 70 70 GLU C C 13 178.300 0.1500 . 1 . . . . . . . . 6904 1 733 . 1 1 70 70 GLU CA C 13 56.370 0.1500 . 1 . . . . . . . . 6904 1 734 . 1 1 70 70 GLU CB C 13 26.060 0.1500 . 1 . . . . . . . . 6904 1 735 . 1 1 70 70 GLU CG C 13 33.740 0.1500 . 1 . . . . . . . . 6904 1 736 . 1 1 70 70 GLU N N 15 121.730 0.1500 . 1 . . . . . . . . 6904 1 737 . 1 1 71 71 SER H H 1 7.500 0.0500 . 1 . . . . . . . . 6904 1 738 . 1 1 71 71 SER HA H 1 4.170 0.0500 . 1 . . . . . . . . 6904 1 739 . 1 1 71 71 SER HB2 H 1 3.890 0.0500 . 1 . . . . . . . . 6904 1 740 . 1 1 71 71 SER C C 13 171.410 0.1500 . 1 . . . . . . . . 6904 1 741 . 1 1 71 71 SER CA C 13 57.480 0.1500 . 1 . . . . . . . . 6904 1 742 . 1 1 71 71 SER CB C 13 59.730 0.1500 . 1 . . . . . . . . 6904 1 743 . 1 1 71 71 SER N N 15 115.990 0.1500 . 1 . . . . . . . . 6904 1 744 . 1 1 72 72 ALA H H 1 7.260 0.0500 . 1 . . . . . . . . 6904 1 745 . 1 1 72 72 ALA HA H 1 4.480 0.0500 . 1 . . . . . . . . 6904 1 746 . 1 1 72 72 ALA HB1 H 1 1.230 0.0500 . 1 . . . . . . . . 6904 1 747 . 1 1 72 72 ALA HB2 H 1 1.230 0.0500 . 1 . . . . . . . . 6904 1 748 . 1 1 72 72 ALA HB3 H 1 1.230 0.0500 . 1 . . . . . . . . 6904 1 749 . 1 1 72 72 ALA C C 13 173.240 0.1500 . 1 . . . . . . . . 6904 1 750 . 1 1 72 72 ALA CA C 13 47.920 0.1500 . 1 . . . . . . . . 6904 1 751 . 1 1 72 72 ALA CB C 13 15.770 0.1500 . 1 . . . . . . . . 6904 1 752 . 1 1 72 72 ALA N N 15 122.750 0.1500 . 1 . . . . . . . . 6904 1 753 . 1 1 73 73 GLY H H 1 7.420 0.0500 . 1 . . . . . . . . 6904 1 754 . 1 1 73 73 GLY HA2 H 1 3.850 0.0500 . 1 . . . . . . . . 6904 1 755 . 1 1 73 73 GLY HA3 H 1 3.480 0.0500 . 1 . . . . . . . . 6904 1 756 . 1 1 73 73 GLY C C 13 169.280 0.1500 . 1 . . . . . . . . 6904 1 757 . 1 1 73 73 GLY CA C 13 41.890 0.1500 . 1 . . . . . . . . 6904 1 758 . 1 1 73 73 GLY N N 15 105.750 0.1500 . 1 . . . . . . . . 6904 1 759 . 1 1 74 74 ILE H H 1 7.150 0.0500 . 1 . . . . . . . . 6904 1 760 . 1 1 74 74 ILE HA H 1 2.740 0.0500 . 1 . . . . . . . . 6904 1 761 . 1 1 74 74 ILE HB H 1 0.820 0.0500 . 1 . . . . . . . . 6904 1 762 . 1 1 74 74 ILE HG12 H 1 0.640 0.0500 . 1 . . . . . . . . 6904 1 763 . 1 1 74 74 ILE HG13 H 1 -0.290 0.0500 . 1 . . . . . . . . 6904 1 764 . 1 1 74 74 ILE HG21 H 1 -0.220 0.0500 . 1 . . . . . . . . 6904 1 765 . 1 1 74 74 ILE HG22 H 1 -0.220 0.0500 . 1 . . . . . . . . 6904 1 766 . 1 1 74 74 ILE HG23 H 1 -0.220 0.0500 . 1 . . . . . . . . 6904 1 767 . 1 1 74 74 ILE HD11 H 1 0.120 0.0500 . 1 . . . . . . . . 6904 1 768 . 1 1 74 74 ILE HD12 H 1 0.120 0.0500 . 1 . . . . . . . . 6904 1 769 . 1 1 74 74 ILE HD13 H 1 0.120 0.0500 . 1 . . . . . . . . 6904 1 770 . 1 1 74 74 ILE C C 13 169.780 0.1500 . 1 . . . . . . . . 6904 1 771 . 1 1 74 74 ILE CA C 13 54.050 0.1500 . 1 . . . . . . . . 6904 1 772 . 1 1 74 74 ILE CB C 13 36.820 0.1500 . 1 . . . . . . . . 6904 1 773 . 1 1 74 74 ILE CG1 C 13 23.200 0.1500 . 1 . . . . . . . . 6904 1 774 . 1 1 74 74 ILE CG2 C 13 11.450 0.1500 . 1 . . . . . . . . 6904 1 775 . 1 1 74 74 ILE CD1 C 13 10.460 0.1500 . 1 . . . . . . . . 6904 1 776 . 1 1 74 74 ILE N N 15 123.430 0.1500 . 1 . . . . . . . . 6904 1 777 . 1 1 75 75 PRO HA H 1 4.020 0.0500 . 1 . . . . . . . . 6904 1 778 . 1 1 75 75 PRO HB2 H 1 2.060 0.0500 . 2 . . . . . . . . 6904 1 779 . 1 1 75 75 PRO HB3 H 1 1.470 0.0500 . 2 . . . . . . . . 6904 1 780 . 1 1 75 75 PRO HG2 H 1 1.720 0.0500 . 2 . . . . . . . . 6904 1 781 . 1 1 75 75 PRO HD2 H 1 2.990 0.0500 . 2 . . . . . . . . 6904 1 782 . 1 1 75 75 PRO HD3 H 1 2.280 0.0500 . 2 . . . . . . . . 6904 1 783 . 1 1 75 75 PRO C C 13 175.010 0.1500 . 1 . . . . . . . . 6904 1 784 . 1 1 75 75 PRO CA C 13 59.090 0.1500 . 1 . . . . . . . . 6904 1 785 . 1 1 75 75 PRO CB C 13 27.930 0.1500 . 1 . . . . . . . . 6904 1 786 . 1 1 75 75 PRO CD C 13 47.630 0.1500 . 1 . . . . . . . . 6904 1 787 . 1 1 75 75 PRO CG C 13 24.190 0.1500 . 1 . . . . . . . . 6904 1 788 . 1 1 76 76 ASP H H 1 8.960 0.0500 . 1 . . . . . . . . 6904 1 789 . 1 1 76 76 ASP HA H 1 4.660 0.0500 . 1 . . . . . . . . 6904 1 790 . 1 1 76 76 ASP HB2 H 1 2.550 0.0500 . 1 . . . . . . . . 6904 1 791 . 1 1 76 76 ASP HB3 H 1 2.150 0.0500 . 1 . . . . . . . . 6904 1 792 . 1 1 76 76 ASP C C 13 173.670 0.1500 . 1 . . . . . . . . 6904 1 793 . 1 1 76 76 ASP CA C 13 52.240 0.1500 . 1 . . . . . . . . 6904 1 794 . 1 1 76 76 ASP CB C 13 37.870 0.1500 . 1 . . . . . . . . 6904 1 795 . 1 1 76 76 ASP N N 15 123.620 0.1500 . 1 . . . . . . . . 6904 1 796 . 1 1 77 77 ASN H H 1 7.520 0.0500 . 1 . . . . . . . . 6904 1 797 . 1 1 77 77 ASN HA H 1 3.640 0.0500 . 1 . . . . . . . . 6904 1 798 . 1 1 77 77 ASN HB2 H 1 3.020 0.0500 . 1 . . . . . . . . 6904 1 799 . 1 1 77 77 ASN HB3 H 1 2.680 0.0500 . 1 . . . . . . . . 6904 1 800 . 1 1 77 77 ASN HD21 H 1 7.030 0.0500 . 1 . . . . . . . . 6904 1 801 . 1 1 77 77 ASN C C 13 170.270 0.1500 . 1 . . . . . . . . 6904 1 802 . 1 1 77 77 ASN CA C 13 51.170 0.1500 . 1 . . . . . . . . 6904 1 803 . 1 1 77 77 ASN CB C 13 33.220 0.1500 . 1 . . . . . . . . 6904 1 804 . 1 1 77 77 ASN N N 15 118.550 0.1500 . 1 . . . . . . . . 6904 1 805 . 1 1 78 78 SER H H 1 8.580 0.0500 . 1 . . . . . . . . 6904 1 806 . 1 1 78 78 SER HA H 1 4.850 0.0500 . 1 . . . . . . . . 6904 1 807 . 1 1 78 78 SER HB2 H 1 3.550 0.0500 . 1 . . . . . . . . 6904 1 808 . 1 1 78 78 SER HB3 H 1 3.430 0.0500 . 1 . . . . . . . . 6904 1 809 . 1 1 78 78 SER C C 13 174.440 0.1500 . 1 . . . . . . . . 6904 1 810 . 1 1 78 78 SER CA C 13 56.360 0.1500 . 1 . . . . . . . . 6904 1 811 . 1 1 78 78 SER CB C 13 62.930 0.1500 . 1 . . . . . . . . 6904 1 812 . 1 1 78 78 SER N N 15 109.940 0.1500 . 1 . . . . . . . . 6904 1 813 . 1 1 79 79 ILE H H 1 7.940 0.0500 . 1 . . . . . . . . 6904 1 814 . 1 1 79 79 ILE HA H 1 4.090 0.0500 . 1 . . . . . . . . 6904 1 815 . 1 1 79 79 ILE HB H 1 1.740 0.0500 . 1 . . . . . . . . 6904 1 816 . 1 1 79 79 ILE HG12 H 1 1.660 0.0500 . 2 . . . . . . . . 6904 1 817 . 1 1 79 79 ILE HG13 H 1 1.120 0.0500 . 2 . . . . . . . . 6904 1 818 . 1 1 79 79 ILE HD11 H 1 0.61 0.0500 . 1 . . . . . . . . 6904 1 819 . 1 1 79 79 ILE HD12 H 1 0.61 0.0500 . 1 . . . . . . . . 6904 1 820 . 1 1 79 79 ILE HD13 H 1 0.61 0.0500 . 1 . . . . . . . . 6904 1 821 . 1 1 79 79 ILE HG21 H 1 1.480 0.0500 . 1 . . . . . . . . 6904 1 822 . 1 1 79 79 ILE HG22 H 1 1.480 0.0500 . 1 . . . . . . . . 6904 1 823 . 1 1 79 79 ILE HG23 H 1 1.480 0.0500 . 1 . . . . . . . . 6904 1 824 . 1 1 79 79 ILE C C 13 173.890 0.1500 . 1 . . . . . . . . 6904 1 825 . 1 1 79 79 ILE CA C 13 60.760 0.1500 . 1 . . . . . . . . 6904 1 826 . 1 1 79 79 ILE CB C 13 35.570 0.1500 . 1 . . . . . . . . 6904 1 827 . 1 1 79 79 ILE CG1 C 13 26.010 0.1500 . 1 . . . . . . . . 6904 1 828 . 1 1 79 79 ILE CG2 C 13 16.100 0.1500 . 1 . . . . . . . . 6904 1 829 . 1 1 79 79 ILE CD1 C 13 11.560 0.1500 . 1 . . . . . . . . 6904 1 830 . 1 1 79 79 ILE N N 15 127.070 0.1500 . 1 . . . . . . . . 6904 1 831 . 1 1 80 80 SER H H 1 9.170 0.0500 . 1 . . . . . . . . 6904 1 832 . 1 1 80 80 SER HA H 1 4.960 0.0500 . 1 . . . . . . . . 6904 1 833 . 1 1 80 80 SER HB2 H 1 4.080 0.0500 . 1 . . . . . . . . 6904 1 834 . 1 1 80 80 SER HB3 H 1 3.000 0.0500 . 1 . . . . . . . . 6904 1 835 . 1 1 80 80 SER C C 13 164.470 0.1500 . 1 . . . . . . . . 6904 1 836 . 1 1 80 80 SER CA C 13 55.780 0.1500 . 1 . . . . . . . . 6904 1 837 . 1 1 80 80 SER CB C 13 65.160 0.1500 . 1 . . . . . . . . 6904 1 838 . 1 1 80 80 SER N N 15 121.810 0.1500 . 1 . . . . . . . . 6904 1 839 . 1 1 81 81 SER H H 1 7.910 0.0500 . 1 . . . . . . . . 6904 1 840 . 1 1 81 81 SER HA H 1 4.300 0.0500 . 1 . . . . . . . . 6904 1 841 . 1 1 81 81 SER HB2 H 1 3.880 0.0500 . 2 . . . . . . . . 6904 1 842 . 1 1 81 81 SER HB3 H 1 3.350 0.0500 . 2 . . . . . . . . 6904 1 843 . 1 1 81 81 SER C C 13 170.650 0.1500 . 1 . . . . . . . . 6904 1 844 . 1 1 81 81 SER CA C 13 55.980 0.1500 . 1 . . . . . . . . 6904 1 845 . 1 1 81 81 SER CB C 13 61.980 0.1500 . 1 . . . . . . . . 6904 1 846 . 1 1 81 81 SER N N 15 106.910 0.1500 . 1 . . . . . . . . 6904 1 847 . 1 1 82 82 PHE H H 1 8.520 0.0500 . 1 . . . . . . . . 6904 1 848 . 1 1 82 82 PHE HA H 1 6.120 0.0500 . 1 . . . . . . . . 6904 1 849 . 1 1 82 82 PHE HB2 H 1 3.680 0.0500 . 1 . . . . . . . . 6904 1 850 . 1 1 82 82 PHE HB3 H 1 2.350 0.0500 . 1 . . . . . . . . 6904 1 851 . 1 1 82 82 PHE C C 13 170.260 0.1500 . 1 . . . . . . . . 6904 1 852 . 1 1 82 82 PHE CA C 13 53.620 0.1500 . 1 . . . . . . . . 6904 1 853 . 1 1 82 82 PHE CB C 13 38.740 0.1500 . 1 . . . . . . . . 6904 1 854 . 1 1 82 82 PHE N N 15 113.490 0.1500 . 1 . . . . . . . . 6904 1 855 . 1 1 82 82 PHE HD1 H 1 6.990 0.0500 . 1 . . . . . . . . 6904 1 856 . 1 1 82 82 PHE HE1 H 1 7.230 0.0500 . 1 . . . . . . . . 6904 1 857 . 1 1 82 82 PHE HZ H 1 6.450 0.0500 . 1 . . . . . . . . 6904 1 858 . 1 1 83 83 ARG H H 1 9.320 0.0500 . 1 . . . . . . . . 6904 1 859 . 1 1 83 83 ARG HA H 1 4.990 0.0500 . 1 . . . . . . . . 6904 1 860 . 1 1 83 83 ARG HB2 H 1 1.500 0.0500 . 1 . . . . . . . . 6904 1 861 . 1 1 83 83 ARG HB3 H 1 1.500 0.0500 . 1 . . . . . . . . 6904 1 862 . 1 1 83 83 ARG HG2 H 1 1.200 0.0500 . 1 . . . . . . . . 6904 1 863 . 1 1 83 83 ARG HG3 H 1 1.020 0.0500 . 1 . . . . . . . . 6904 1 864 . 1 1 83 83 ARG HD2 H 1 2.040 0.0500 . 1 . . . . . . . . 6904 1 865 . 1 1 83 83 ARG HD3 H 1 1.810 0.0500 . 1 . . . . . . . . 6904 1 866 . 1 1 83 83 ARG C C 13 169.750 0.1500 . 1 . . . . . . . . 6904 1 867 . 1 1 83 83 ARG CA C 13 51.020 0.1500 . 1 . . . . . . . . 6904 1 868 . 1 1 83 83 ARG CB C 13 28.970 0.1500 . 1 . . . . . . . . 6904 1 869 . 1 1 83 83 ARG CD C 13 39.520 0.1500 . 1 . . . . . . . . 6904 1 870 . 1 1 83 83 ARG CG C 13 22.260 0.1500 . 1 . . . . . . . . 6904 1 871 . 1 1 83 83 ARG N N 15 115.850 0.1500 . 1 . . . . . . . . 6904 1 872 . 1 1 84 84 GLN H H 1 8.400 0.0500 . 1 . . . . . . . . 6904 1 873 . 1 1 84 84 GLN HA H 1 3.440 0.0500 . 1 . . . . . . . . 6904 1 874 . 1 1 84 84 GLN HB2 H 1 1.000 0.0500 . 1 . . . . . . . . 6904 1 875 . 1 1 84 84 GLN HB3 H 1 0.83 0.0500 . 1 . . . . . . . . 6904 1 876 . 1 1 84 84 GLN HG2 H 1 1.280 0.0500 . 1 . . . . . . . . 6904 1 877 . 1 1 84 84 GLN HG3 H 1 1.100 0.0500 . 1 . . . . . . . . 6904 1 878 . 1 1 84 84 GLN C C 13 172.390 0.1500 . 1 . . . . . . . . 6904 1 879 . 1 1 84 84 GLN CA C 13 52.310 0.1500 . 1 . . . . . . . . 6904 1 880 . 1 1 84 84 GLN CB C 13 26.080 0.1500 . 1 . . . . . . . . 6904 1 881 . 1 1 84 84 GLN CG C 13 29.870 0.1500 . 1 . . . . . . . . 6904 1 882 . 1 1 84 84 GLN N N 15 123.210 0.1500 . 1 . . . . . . . . 6904 1 883 . 1 1 85 85 ILE H H 1 7.890 0.0500 . 1 . . . . . . . . 6904 1 884 . 1 1 85 85 ILE HA H 1 4.010 0.0500 . 1 . . . . . . . . 6904 1 885 . 1 1 85 85 ILE HB H 1 1.590 0.0500 . 1 . . . . . . . . 6904 1 886 . 1 1 85 85 ILE HG12 H 1 0.870 0.0500 . 1 . . . . . . . . 6904 1 887 . 1 1 85 85 ILE HG13 H 1 0.450 0.0500 . 1 . . . . . . . . 6904 1 888 . 1 1 85 85 ILE HG21 H 1 0.410 0.0500 . 1 . . . . . . . . 6904 1 889 . 1 1 85 85 ILE HG22 H 1 0.410 0.0500 . 1 . . . . . . . . 6904 1 890 . 1 1 85 85 ILE HG23 H 1 0.410 0.0500 . 1 . . . . . . . . 6904 1 891 . 1 1 85 85 ILE HD11 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 892 . 1 1 85 85 ILE HD12 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 893 . 1 1 85 85 ILE HD13 H 1 0.510 0.0500 . 1 . . . . . . . . 6904 1 894 . 1 1 85 85 ILE C C 13 177.370 0.1500 . 1 . . . . . . . . 6904 1 895 . 1 1 85 85 ILE CA C 13 58.730 0.1500 . 1 . . . . . . . . 6904 1 896 . 1 1 85 85 ILE CB C 13 37.440 0.1500 . 1 . . . . . . . . 6904 1 897 . 1 1 85 85 ILE CG1 C 13 23.730 0.1500 . 1 . . . . . . . . 6904 1 898 . 1 1 85 85 ILE CG2 C 13 15.480 0.1500 . 1 . . . . . . . . 6904 1 899 . 1 1 85 85 ILE CD1 C 13 11.030 0.1500 . 1 . . . . . . . . 6904 1 900 . 1 1 85 85 ILE N N 15 125.360 0.1500 . 1 . . . . . . . . 6904 1 stop_ save_