data_6892 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6892 _Entry.Title ; Structure and influence on stability and activity of the N-terminal propetide part of lung surfactant protein C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-10 _Entry.Accession_date 2005-11-29 _Entry.Last_release_date 2005-11-29 _Entry.Original_release_date 2005-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 J. Li . . . . 6892 2 E. Liepinsh . . . . 6892 3 A. Almlen . . . . 6892 4 J. Thyberg . . . . 6892 5 T. Curstedt . . . . 6892 6 H. Jornvall . . . . 6892 7 J. Johansson . . . . 6892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 197 6892 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6892 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2ESY 'BMRB Entry Tracking System' 6892 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6892 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16478467 _Citation.Full_citation . _Citation.Title ; Structure and influence on stability and activity of the N-terminal propeptide part of lung surfactant protein C ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _Citation.Journal_issue 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 926 _Citation.Page_last 935 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Li . . . . 6892 1 2 E. Liepinsh . . . . 6892 1 3 A. Almlen . . . . 6892 1 4 J. Thyberg . . . . 6892 1 5 T. Curstedt . . . . 6892 1 6 H. Jornvall . . . . 6892 1 7 J. Johansson . . . . 6892 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'N-terminal part of lung surfactant protein C' 6892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SP-Ci(1-31) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SP-Ci(1-31) _Assembly.Entry_ID 6892 _Assembly.ID 1 _Assembly.Name 'lung surfactant protein C' _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 6892 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 'lung surfactant protein C' 1 $SP-Ci(1-31) . . . native . . . . . 6892 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2ESY . . . . . . 6892 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SP-Ci(1-31) abbreviation 6892 1 'lung surfactant protein C' system 6892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SP-Ci(1-31) _Entity.Sf_category entity _Entity.Sf_framecode SP-Ci(1-31) _Entity.Entry_ID 6892 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lung surfactant protein C' _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 ; SPPDYSAAPRGRFGIPFFPV HLKRLLILLLX ; _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 31 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-03-03 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 yes PDB 2ESY . 'A Chain A, Structure And Influence OnStability And Activity Of The N- Terminal PropetidePart Of Lung Surfactant Protein' . . . . . 100.00 31 100 100 1e-09 . . . . 6892 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SP-Ci(1-31) abbreviation 6892 1 'lung surfactant protein C' common 6892 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 . SER . 6892 1 2 . PRO . 6892 1 3 . PRO . 6892 1 4 . ASP . 6892 1 5 . TYR . 6892 1 6 . SER . 6892 1 7 . ALA . 6892 1 8 . ALA . 6892 1 9 . PRO . 6892 1 10 . ARG . 6892 1 11 . GLY . 6892 1 12 . ARG . 6892 1 13 . PHE . 6892 1 14 . GLY . 6892 1 15 . ILE . 6892 1 16 . PRO . 6892 1 17 . PHE . 6892 1 18 . PHE . 6892 1 19 . PRO . 6892 1 20 . VAL . 6892 1 21 . HIS . 6892 1 22 . LEU . 6892 1 23 . LYS . 6892 1 24 . ARG . 6892 1 25 . LEU . 6892 1 26 . LEU . 6892 1 27 . ILE . 6892 1 28 . LEU . 6892 1 29 . LEU . 6892 1 30 . LEU . 6892 1 31 . NLW . 6892 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 . SER 1 1 6892 1 . PRO 2 2 6892 1 . PRO 3 3 6892 1 . ASP 4 4 6892 1 . TYR 5 5 6892 1 . SER 6 6 6892 1 . ALA 7 7 6892 1 . ALA 8 8 6892 1 . PRO 9 9 6892 1 . ARG 10 10 6892 1 . GLY 11 11 6892 1 . ARG 12 12 6892 1 . PHE 13 13 6892 1 . GLY 14 14 6892 1 . ILE 15 15 6892 1 . PRO 16 16 6892 1 . PHE 17 17 6892 1 . PHE 18 18 6892 1 . PRO 19 19 6892 1 . VAL 20 20 6892 1 . HIS 21 21 6892 1 . LEU 22 22 6892 1 . LYS 23 23 6892 1 . ARG 24 24 6892 1 . LEU 25 25 6892 1 . LEU 26 26 6892 1 . ILE 27 27 6892 1 . LEU 28 28 6892 1 . LEU 29 29 6892 1 . LEU 30 30 6892 1 . NLW 31 31 6892 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6892 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SP-Ci(1-31) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6892 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 6892 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SP-Ci(1-31) . 'chemical synthesis' . . . . . . . . . . . . . . . . 6892 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLW _Chem_comp.Entry_ID 6892 _Chem_comp.ID NLW _Chem_comp.Provenance PDB _Chem_comp.Name L-leucinamide _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLW _Chem_comp.PDB_code NLW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-07-29 _Chem_comp.Modified_date 2016-07-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLW _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID Leu _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O' _Chem_comp.Formula_weight 130.188 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5EXC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 2.0.4 6892 NLW CC(C)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 6892 NLW CC(C)C[C@H](N)C(N)=O SMILES_CANONICAL CACTVS 3.385 6892 NLW CC(C)C[CH](N)C(N)=O SMILES CACTVS 3.385 6892 NLW CC(CC(C(N)=O)N)C SMILES ACDLabs 12.01 6892 NLW FORGMRSGVSYZQR-YFKPBYRVSA-N InChIKey InChI 1.03 6892 NLW InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 InChI InChI 1.03 6892 NLW 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 (2~{S})-2-azanyl-4-methyl-pentanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 6892 NLW L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 6892 NLW 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 CD2 CD2 CD2 C1 . C . . N 0 . . . 1 no no . . . . 2.067 . -6.769 . -4.970 . 3.027 -0.064 1.098 1 . 6892 NLW CG CG CG C2 . C . . N 0 . . . 1 no no . . . . 2.744 . -5.409 . -4.992 . 1.965 0.197 0.028 2 . 6892 NLW CD1 CD1 CD1 C3 . C . . N 0 . . . 1 no no . . . . 4.083 . -5.512 . -5.704 . 2.266 -0.653 -1.208 3 . 6892 NLW CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 2.935 . -4.920 . -3.570 . 0.586 -0.173 0.578 4 . 6892 NLW CA CA CA C5 . C . . S 0 . . . 1 no no . . . . 1.637 . -4.897 . -2.746 . -0.490 0.217 -0.438 5 . 6892 NLW N N N N1 . N . . N 0 . . . 1 no no . . . . 0.886 . -3.695 . -3.108 . -0.493 1.675 -0.613 6 . 6892 NLW C C C C6 . C . . N 0 . . . 1 no no . . . . 2.003 . -4.922 . -1.271 . -1.839 -0.232 0.061 7 . 6892 NLW O O O O1 . O . . N 0 . . . 1 no no . . . . 1.882 . -5.984 . -0.618 . -2.584 0.563 0.592 8 . 6892 NLW NH2 NH2 NH2 N2 . N . . N 0 . . . 1 no no . . . . 2.882 . -4.019 . -0.864 . -2.217 -1.518 -0.083 9 . 6892 NLW H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.099 . -6.689 . -4.454 . 2.863 0.605 1.943 10 . 6892 NLW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.905 . -7.114 . -6.002 . 2.958 -1.098 1.434 11 . 6892 NLW H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.707 . -7.489 . -4.439 . 4.017 0.117 0.679 12 . 6892 NLW H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 2.103 . -4.698 . -5.534 . 1.976 1.252 -0.245 13 . 6892 NLW H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 4.569 . -4.525 . -5.717 . 2.255 -1.708 -0.934 14 . 6892 NLW H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.726 . -6.230 . -5.174 . 1.510 -0.467 -1.970 15 . 6892 NLW H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 3.924 . -5.856 . -6.737 . 3.249 -0.389 -1.599 16 . 6892 NLW H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 3.654 . -5.584 . -3.068 . 0.543 -1.247 0.758 17 . 6892 NLW H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 3.342 . -3.899 . -3.605 . 0.412 0.360 1.513 18 . 6892 NLW H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.047 . -5.794 . -2.986 . -0.278 -0.263 -1.394 19 . 6892 NLW H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.036 . -3.661 . -2.582 . -1.150 1.953 -1.327 20 . 6892 NLW H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.436 . -2.885 . -2.905 . -0.687 2.144 0.259 21 . 6892 NLW H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 3.435 . -4.191 . -0.049 . -1.620 -2.154 -0.507 22 . 6892 NLW H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 2.993 . -3.165 . -1.372 . -3.085 -1.807 0.239 23 . 6892 NLW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CD1 CG no N 1 . 6892 NLW 2 . SING CG CD2 no N 2 . 6892 NLW 3 . SING CG CB no N 3 . 6892 NLW 4 . SING CB CA no N 4 . 6892 NLW 5 . SING N CA no N 5 . 6892 NLW 6 . SING CA C no N 6 . 6892 NLW 7 . SING C NH2 no N 7 . 6892 NLW 8 . DOUB C O no N 8 . 6892 NLW 9 . SING CD2 H1 no N 9 . 6892 NLW 10 . SING CD2 H2 no N 10 . 6892 NLW 11 . SING CD2 H3 no N 11 . 6892 NLW 12 . SING CG H4 no N 12 . 6892 NLW 13 . SING CD1 H5 no N 13 . 6892 NLW 14 . SING CD1 H6 no N 14 . 6892 NLW 15 . SING CD1 H7 no N 15 . 6892 NLW 16 . SING CB H8 no N 16 . 6892 NLW 17 . SING CB H9 no N 17 . 6892 NLW 18 . SING CA H10 no N 18 . 6892 NLW 19 . SING N H11 no N 19 . 6892 NLW 20 . SING N H12 no N 20 . 6892 NLW 21 . SING NH2 H14 no N 21 . 6892 NLW 22 . SING NH2 H15 no N 22 . 6892 NLW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6892 _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 'lung surfactant protein C' . . . 1 $SP-Ci(1-31) . . 0.5 . . mM . . . . 6892 1 2 '[2H38]dodecylphosphocholine (DPC)' . . . . . . . 35 . . mM . . . . 6892 1 3 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6892 1 4 H2O . . . . . . . 90 . . % . . . . 6892 1 5 D2O . . . . . . . 10 . . % . . . . 6892 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6892 _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 'lung surfactant protein C' . . . 1 $SP-Ci(1-31) . . 0.5 . . mM . . . . 6892 2 2 [2H5]-ethanol . . . . . . . 100 . . % . . . . 6892 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6892 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 6892 1 pH 7.5 . pH 6892 1 pressure 1 . atm 6892 1 temperature 297 . K 6892 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6892 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 6892 2 pH 7 . pH 6892 2 pressure 1 . atm 6892 2 temperature 287 . K 6892 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6892 _Software.ID 1 _Software.Name VNMR _Software.Version 1.1.D _Software.Details varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6892 1 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 6892 _Software.ID 2 _Software.Name PROSA _Software.Version 3.2 _Software.Details P.Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6892 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6892 _Software.ID 3 _Software.Name XEASY _Software.Version 3.0 _Software.Details 'R. Koradi' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6892 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6892 _Software.ID 4 _Software.Name DYANA _Software.Version 2.6 _Software.Details P.guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6892 4 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 6892 _Software.ID 5 _Software.Name OPAL _Software.Version 3.0 _Software.Details P.Luginbul loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6892 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 6892 _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 NMR_spectrometer Bruker DMX . 600 . . . 6892 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 6892 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6892 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6892 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6892 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 6892 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal . 1.0 . . . . . 6892 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6892 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 6892 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 1 1 SER HA H 1 4.389 0.02 . 1 . . . . . . . . 6892 1 2 . 1 1 1 1 SER HB2 H 1 3.938 0.02 . 2 . . . . . . . . 6892 1 3 . 1 1 1 1 SER HB3 H 1 4.091 0.02 . 2 . . . . . . . . 6892 1 4 . 1 1 2 2 PRO HA H 1 4.842 0.02 . 1 . . . . . . . . 6892 1 5 . 1 1 2 2 PRO HB2 H 1 2.166 0.02 . 1 . . . . . . . . 6892 1 6 . 1 1 2 2 PRO HB3 H 1 2.486 0.02 . 1 . . . . . . . . 6892 1 7 . 1 1 2 2 PRO HG2 H 1 2.119 0.02 . 2 . . . . . . . . 6892 1 8 . 1 1 2 2 PRO HG3 H 1 2.213 0.02 . 2 . . . . . . . . 6892 1 9 . 1 1 2 2 PRO HD2 H 1 3.744 0.02 . 2 . . . . . . . . 6892 1 10 . 1 1 2 2 PRO HD3 H 1 3.881 0.02 . 2 . . . . . . . . 6892 1 11 . 1 1 3 3 PRO HA H 1 4.461 0.02 . 1 . . . . . . . . 6892 1 12 . 1 1 3 3 PRO HB2 H 1 1.727 0.02 . 1 . . . . . . . . 6892 1 13 . 1 1 3 3 PRO HB3 H 1 2.194 0.02 . 1 . . . . . . . . 6892 1 14 . 1 1 3 3 PRO HG2 H 1 2.033 0.02 . 2 . . . . . . . . 6892 1 15 . 1 1 3 3 PRO HG3 H 1 2.099 0.02 . 2 . . . . . . . . 6892 1 16 . 1 1 3 3 PRO HD2 H 1 3.744 0.02 . 2 . . . . . . . . 6892 1 17 . 1 1 3 3 PRO HD3 H 1 3.917 0.02 . 2 . . . . . . . . 6892 1 18 . 1 1 4 4 ASP H H 1 8.550 0.02 . 1 . . . . . . . . 6892 1 19 . 1 1 4 4 ASP HA H 1 4.755 0.02 . 1 . . . . . . . . 6892 1 20 . 1 1 4 4 ASP HB2 H 1 2.812 0.02 . 2 . . . . . . . . 6892 1 21 . 1 1 4 4 ASP HB3 H 1 2.996 0.02 . 2 . . . . . . . . 6892 1 22 . 1 1 5 5 TYR H H 1 8.222 0.02 . 1 . . . . . . . . 6892 1 23 . 1 1 5 5 TYR HA H 1 4.516 0.02 . 1 . . . . . . . . 6892 1 24 . 1 1 5 5 TYR HB2 H 1 3.035 0.02 . 2 . . . . . . . . 6892 1 25 . 1 1 5 5 TYR HB3 H 1 3.258 0.02 . 2 . . . . . . . . 6892 1 26 . 1 1 5 5 TYR HD1 H 1 7.190 0.02 . 1 . . . . . . . . 6892 1 27 . 1 1 5 5 TYR HE1 H 1 6.850 0.02 . 1 . . . . . . . . 6892 1 28 . 1 1 5 5 TYR HE2 H 1 6.850 0.02 . 1 . . . . . . . . 6892 1 29 . 1 1 5 5 TYR HD2 H 1 7.190 0.02 . 1 . . . . . . . . 6892 1 30 . 1 1 6 6 SER H H 1 8.096 0.02 . 1 . . . . . . . . 6892 1 31 . 1 1 6 6 SER HA H 1 4.428 0.02 . 1 . . . . . . . . 6892 1 32 . 1 1 6 6 SER HB2 H 1 3.929 0.02 . 2 . . . . . . . . 6892 1 33 . 1 1 6 6 SER HB3 H 1 4.042 0.02 . 2 . . . . . . . . 6892 1 34 . 1 1 7 7 ALA H H 1 8.000 0.02 . 1 . . . . . . . . 6892 1 35 . 1 1 7 7 ALA HA H 1 4.436 0.02 . 1 . . . . . . . . 6892 1 36 . 1 1 7 7 ALA HB1 H 1 1.516 0.02 . 1 . . . . . . . . 6892 1 37 . 1 1 7 7 ALA HB2 H 1 1.516 0.02 . 1 . . . . . . . . 6892 1 38 . 1 1 7 7 ALA HB3 H 1 1.516 0.02 . 1 . . . . . . . . 6892 1 39 . 1 1 8 8 ALA H H 1 7.956 0.02 . 1 . . . . . . . . 6892 1 40 . 1 1 8 8 ALA HA H 1 4.608 0.02 . 1 . . . . . . . . 6892 1 41 . 1 1 8 8 ALA HB1 H 1 1.489 0.02 . 1 . . . . . . . . 6892 1 42 . 1 1 8 8 ALA HB2 H 1 1.489 0.02 . 1 . . . . . . . . 6892 1 43 . 1 1 8 8 ALA HB3 H 1 1.489 0.02 . 1 . . . . . . . . 6892 1 44 . 1 1 9 9 PRO HA H 1 4.500 0.02 . 1 . . . . . . . . 6892 1 45 . 1 1 9 9 PRO HB3 H 1 2.344 0.02 . 1 . . . . . . . . 6892 1 46 . 1 1 9 9 PRO HG2 H 1 2.160 0.02 . 1 . . . . . . . . 6892 1 47 . 1 1 9 9 PRO HG3 H 1 2.160 0.02 . 1 . . . . . . . . 6892 1 48 . 1 1 9 9 PRO HD2 H 1 3.797 0.02 . 2 . . . . . . . . 6892 1 49 . 1 1 9 9 PRO HD3 H 1 3.879 0.02 . 2 . . . . . . . . 6892 1 50 . 1 1 10 10 ARG H H 1 8.433 0.02 . 1 . . . . . . . . 6892 1 51 . 1 1 10 10 ARG HA H 1 4.482 0.02 . 1 . . . . . . . . 6892 1 52 . 1 1 10 10 ARG HB2 H 1 1.935 0.02 . 2 . . . . . . . . 6892 1 53 . 1 1 10 10 ARG HB3 H 1 2.009 0.02 . 2 . . . . . . . . 6892 1 54 . 1 1 10 10 ARG HG2 H 1 1.784 0.02 . 2 . . . . . . . . 6892 1 55 . 1 1 10 10 ARG HG3 H 1 1.837 0.02 . 2 . . . . . . . . 6892 1 56 . 1 1 10 10 ARG HD2 H 1 3.310 0.02 . 1 . . . . . . . . 6892 1 57 . 1 1 10 10 ARG HD3 H 1 3.310 0.02 . 1 . . . . . . . . 6892 1 58 . 1 1 10 10 ARG HE H 1 7.670 0.02 . 1 . . . . . . . . 6892 1 59 . 1 1 11 11 GLY H H 1 8.475 0.02 . 1 . . . . . . . . 6892 1 60 . 1 1 11 11 GLY HA2 H 1 4.001 0.02 . 2 . . . . . . . . 6892 1 61 . 1 1 11 11 GLY HA3 H 1 4.052 0.02 . 2 . . . . . . . . 6892 1 62 . 1 1 12 12 ARG H H 1 8.395 0.02 . 1 . . . . . . . . 6892 1 63 . 1 1 12 12 ARG HA H 1 4.211 0.02 . 1 . . . . . . . . 6892 1 64 . 1 1 12 12 ARG HB2 H 1 1.740 0.02 . 1 . . . . . . . . 6892 1 65 . 1 1 12 12 ARG HB3 H 1 1.740 0.02 . 1 . . . . . . . . 6892 1 66 . 1 1 12 12 ARG HG2 H 1 1.520 0.02 . 1 . . . . . . . . 6892 1 67 . 1 1 12 12 ARG HG3 H 1 1.520 0.02 . 1 . . . . . . . . 6892 1 68 . 1 1 12 12 ARG HD2 H 1 3.170 0.02 . 1 . . . . . . . . 6892 1 69 . 1 1 12 12 ARG HD3 H 1 3.170 0.02 . 1 . . . . . . . . 6892 1 70 . 1 1 12 12 ARG HE H 1 7.626 0.02 . 1 . . . . . . . . 6892 1 71 . 1 1 13 13 PHE H H 1 8.305 0.02 . 1 . . . . . . . . 6892 1 72 . 1 1 13 13 PHE HA H 1 4.603 0.02 . 1 . . . . . . . . 6892 1 73 . 1 1 13 13 PHE HB2 H 1 3.194 0.02 . 1 . . . . . . . . 6892 1 74 . 1 1 13 13 PHE HB3 H 1 3.420 0.02 . 1 . . . . . . . . 6892 1 75 . 1 1 13 13 PHE HD1 H 1 7.370 0.02 . 1 . . . . . . . . 6892 1 76 . 1 1 13 13 PHE HD2 H 1 7.370 0.02 . 1 . . . . . . . . 6892 1 77 . 1 1 14 14 GLY H H 1 8.288 0.02 . 1 . . . . . . . . 6892 1 78 . 1 1 14 14 GLY HA2 H 1 4.031 0.02 . 2 . . . . . . . . 6892 1 79 . 1 1 14 14 GLY HA3 H 1 4.098 0.02 . 2 . . . . . . . . 6892 1 80 . 1 1 15 15 ILE H H 1 8.023 0.02 . 1 . . . . . . . . 6892 1 81 . 1 1 15 15 ILE HA H 1 4.345 0.02 . 1 . . . . . . . . 6892 1 82 . 1 1 15 15 ILE HB H 1 2.098 0.02 . 1 . . . . . . . . 6892 1 83 . 1 1 15 15 ILE HG21 H 1 1.068 0.02 . 1 . . . . . . . . 6892 1 84 . 1 1 15 15 ILE HG22 H 1 1.068 0.02 . 1 . . . . . . . . 6892 1 85 . 1 1 15 15 ILE HG23 H 1 1.068 0.02 . 1 . . . . . . . . 6892 1 86 . 1 1 15 15 ILE HG12 H 1 1.284 0.02 . 2 . . . . . . . . 6892 1 87 . 1 1 15 15 ILE HG13 H 1 1.808 0.02 . 2 . . . . . . . . 6892 1 88 . 1 1 15 15 ILE HD11 H 1 1.023 0.02 . 1 . . . . . . . . 6892 1 89 . 1 1 15 15 ILE HD12 H 1 1.023 0.02 . 1 . . . . . . . . 6892 1 90 . 1 1 15 15 ILE HD13 H 1 1.023 0.02 . 1 . . . . . . . . 6892 1 91 . 1 1 16 16 PRO HA H 1 4.547 0.02 . 1 . . . . . . . . 6892 1 92 . 1 1 16 16 PRO HB2 H 1 1.778 0.02 . 2 . . . . . . . . 6892 1 93 . 1 1 16 16 PRO HB3 H 1 2.212 0.02 . 2 . . . . . . . . 6892 1 94 . 1 1 16 16 PRO HG2 H 1 2.005 0.02 . 2 . . . . . . . . 6892 1 95 . 1 1 16 16 PRO HG3 H 1 2.113 0.02 . 2 . . . . . . . . 6892 1 96 . 1 1 16 16 PRO HD2 H 1 3.751 0.02 . 2 . . . . . . . . 6892 1 97 . 1 1 16 16 PRO HD3 H 1 4.010 0.02 . 2 . . . . . . . . 6892 1 98 . 1 1 17 17 PHE H H 1 8.193 0.02 . 1 . . . . . . . . 6892 1 99 . 1 1 17 17 PHE HA H 1 4.630 0.02 . 1 . . . . . . . . 6892 1 100 . 1 1 17 17 PHE HB2 H 1 3.190 0.02 . 1 . . . . . . . . 6892 1 101 . 1 1 17 17 PHE HB3 H 1 3.190 0.02 . 1 . . . . . . . . 6892 1 102 . 1 1 17 17 PHE HD1 H 1 7.300 0.02 . 1 . . . . . . . . 6892 1 103 . 1 1 17 17 PHE HD2 H 1 7.300 0.02 . 1 . . . . . . . . 6892 1 104 . 1 1 18 18 PHE H H 1 8.623 0.02 . 1 . . . . . . . . 6892 1 105 . 1 1 18 18 PHE HA H 1 4.801 0.02 . 1 . . . . . . . . 6892 1 106 . 1 1 18 18 PHE HB2 H 1 3.390 0.02 . 1 . . . . . . . . 6892 1 107 . 1 1 18 18 PHE HB3 H 1 3.390 0.02 . 1 . . . . . . . . 6892 1 108 . 1 1 18 18 PHE HD1 H 1 7.390 0.02 . 1 . . . . . . . . 6892 1 109 . 1 1 18 18 PHE HD2 H 1 7.390 0.02 . 1 . . . . . . . . 6892 1 110 . 1 1 19 19 PRO HA H 1 4.346 0.02 . 1 . . . . . . . . 6892 1 111 . 1 1 19 19 PRO HB2 H 1 2.061 0.02 . 2 . . . . . . . . 6892 1 112 . 1 1 19 19 PRO HB3 H 1 2.426 0.02 . 2 . . . . . . . . 6892 1 113 . 1 1 19 19 PRO HG2 H 1 2.220 0.02 . 1 . . . . . . . . 6892 1 114 . 1 1 19 19 PRO HG3 H 1 2.220 0.02 . 1 . . . . . . . . 6892 1 115 . 1 1 19 19 PRO HD2 H 1 3.820 0.02 . 1 . . . . . . . . 6892 1 116 . 1 1 19 19 PRO HD3 H 1 3.820 0.02 . 1 . . . . . . . . 6892 1 117 . 1 1 20 20 VAL H H 1 8.047 0.02 . 1 . . . . . . . . 6892 1 118 . 1 1 20 20 VAL HA H 1 3.782 0.02 . 1 . . . . . . . . 6892 1 119 . 1 1 20 20 VAL HB H 1 2.284 0.02 . 1 . . . . . . . . 6892 1 120 . 1 1 20 20 VAL HG11 H 1 1.056 0.02 . 2 . . . . . . . . 6892 1 121 . 1 1 20 20 VAL HG12 H 1 1.056 0.02 . 2 . . . . . . . . 6892 1 122 . 1 1 20 20 VAL HG13 H 1 1.056 0.02 . 2 . . . . . . . . 6892 1 123 . 1 1 20 20 VAL HG21 H 1 1.180 0.02 . 2 . . . . . . . . 6892 1 124 . 1 1 20 20 VAL HG22 H 1 1.180 0.02 . 2 . . . . . . . . 6892 1 125 . 1 1 20 20 VAL HG23 H 1 1.180 0.02 . 2 . . . . . . . . 6892 1 126 . 1 1 21 21 HIS H H 1 8.280 0.02 . 1 . . . . . . . . 6892 1 127 . 1 1 21 21 HIS HA H 1 4.488 0.02 . 1 . . . . . . . . 6892 1 128 . 1 1 21 21 HIS HB2 H 1 3.336 0.02 . 2 . . . . . . . . 6892 1 129 . 1 1 21 21 HIS HB3 H 1 3.397 0.02 . 2 . . . . . . . . 6892 1 130 . 1 1 21 21 HIS HD2 H 1 7.259 0.02 . 1 . . . . . . . . 6892 1 131 . 1 1 21 21 HIS HE1 H 1 8.529 0.02 . 1 . . . . . . . . 6892 1 132 . 1 1 22 22 LEU H H 1 8.298 0.02 . 1 . . . . . . . . 6892 1 133 . 1 1 22 22 LEU HA H 1 4.096 0.02 . 1 . . . . . . . . 6892 1 134 . 1 1 22 22 LEU HB2 H 1 1.656 0.02 . 2 . . . . . . . . 6892 1 135 . 1 1 22 22 LEU HB3 H 1 1.787 0.02 . 2 . . . . . . . . 6892 1 136 . 1 1 22 22 LEU HG H 1 1.711 0.02 . 1 . . . . . . . . 6892 1 137 . 1 1 22 22 LEU HD11 H 1 1.048 0.02 . 1 . . . . . . . . 6892 1 138 . 1 1 22 22 LEU HD12 H 1 1.048 0.02 . 1 . . . . . . . . 6892 1 139 . 1 1 22 22 LEU HD13 H 1 1.048 0.02 . 1 . . . . . . . . 6892 1 140 . 1 1 22 22 LEU HD21 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 141 . 1 1 22 22 LEU HD22 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 142 . 1 1 22 22 LEU HD23 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 143 . 1 1 23 23 LYS H H 1 8.159 0.02 . 1 . . . . . . . . 6892 1 144 . 1 1 23 23 LYS HA H 1 4.018 0.02 . 1 . . . . . . . . 6892 1 145 . 1 1 23 23 LYS HB2 H 1 1.723 0.02 . 1 . . . . . . . . 6892 1 146 . 1 1 23 23 LYS HB3 H 1 2.097 0.02 . 1 . . . . . . . . 6892 1 147 . 1 1 23 23 LYS HG2 H 1 1.572 0.02 . 2 . . . . . . . . 6892 1 148 . 1 1 23 23 LYS HG3 H 1 1.712 0.02 . 2 . . . . . . . . 6892 1 149 . 1 1 23 23 LYS HD2 H 1 1.840 0.02 . 1 . . . . . . . . 6892 1 150 . 1 1 23 23 LYS HD3 H 1 1.840 0.02 . 1 . . . . . . . . 6892 1 151 . 1 1 23 23 LYS HE2 H 1 3.000 0.02 . 1 . . . . . . . . 6892 1 152 . 1 1 23 23 LYS HE3 H 1 3.000 0.02 . 1 . . . . . . . . 6892 1 153 . 1 1 23 23 LYS HZ1 H 1 8.309 0.02 . 1 . . . . . . . . 6892 1 154 . 1 1 23 23 LYS HZ2 H 1 8.309 0.02 . 1 . . . . . . . . 6892 1 155 . 1 1 23 23 LYS HZ3 H 1 8.309 0.02 . 1 . . . . . . . . 6892 1 156 . 1 1 24 24 ARG H H 1 8.186 0.02 . 1 . . . . . . . . 6892 1 157 . 1 1 24 24 ARG HA H 1 4.013 0.02 . 1 . . . . . . . . 6892 1 158 . 1 1 24 24 ARG HB2 H 1 2.020 0.02 . 1 . . . . . . . . 6892 1 159 . 1 1 24 24 ARG HB3 H 1 2.082 0.02 . 1 . . . . . . . . 6892 1 160 . 1 1 24 24 ARG HG2 H 1 1.727 0.02 . 2 . . . . . . . . 6892 1 161 . 1 1 24 24 ARG HG3 H 1 2.032 0.02 . 2 . . . . . . . . 6892 1 162 . 1 1 24 24 ARG HD2 H 1 3.320 0.02 . 1 . . . . . . . . 6892 1 163 . 1 1 24 24 ARG HD3 H 1 3.320 0.02 . 1 . . . . . . . . 6892 1 164 . 1 1 24 24 ARG HE H 1 7.801 0.02 . 1 . . . . . . . . 6892 1 165 . 1 1 25 25 LEU H H 1 8.080 0.02 . 1 . . . . . . . . 6892 1 166 . 1 1 25 25 LEU HA H 1 4.131 0.02 . 1 . . . . . . . . 6892 1 167 . 1 1 25 25 LEU HB2 H 1 1.806 0.02 . 1 . . . . . . . . 6892 1 168 . 1 1 25 25 LEU HB3 H 1 1.916 0.02 . 1 . . . . . . . . 6892 1 169 . 1 1 25 25 LEU HG H 1 1.811 0.02 . 1 . . . . . . . . 6892 1 170 . 1 1 25 25 LEU HD11 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 171 . 1 1 25 25 LEU HD12 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 172 . 1 1 25 25 LEU HD13 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 173 . 1 1 25 25 LEU HD21 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 174 . 1 1 25 25 LEU HD22 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 175 . 1 1 25 25 LEU HD23 H 1 1.020 0.02 . 1 . . . . . . . . 6892 1 176 . 1 1 26 26 LEU H H 1 8.264 0.02 . 1 . . . . . . . . 6892 1 177 . 1 1 26 26 LEU HA H 1 4.129 0.02 . 1 . . . . . . . . 6892 1 178 . 1 1 26 26 LEU HB2 H 1 1.669 0.02 . 1 . . . . . . . . 6892 1 179 . 1 1 26 26 LEU HB3 H 1 1.731 0.02 . 1 . . . . . . . . 6892 1 180 . 1 1 26 26 LEU HG H 1 1.763 0.02 . 1 . . . . . . . . 6892 1 181 . 1 1 26 26 LEU HD11 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 182 . 1 1 26 26 LEU HD12 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 183 . 1 1 26 26 LEU HD13 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 184 . 1 1 26 26 LEU HD21 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 185 . 1 1 26 26 LEU HD22 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 186 . 1 1 26 26 LEU HD23 H 1 1.010 0.02 . 1 . . . . . . . . 6892 1 187 . 1 1 27 27 ILE H H 1 8.078 0.02 . 1 . . . . . . . . 6892 1 188 . 1 1 27 27 ILE HA H 1 3.749 0.02 . 1 . . . . . . . . 6892 1 189 . 1 1 27 27 ILE HB H 1 2.159 0.02 . 1 . . . . . . . . 6892 1 190 . 1 1 27 27 ILE HG21 H 1 1.031 0.02 . 1 . . . . . . . . 6892 1 191 . 1 1 27 27 ILE HG22 H 1 1.031 0.02 . 1 . . . . . . . . 6892 1 192 . 1 1 27 27 ILE HG23 H 1 1.031 0.02 . 1 . . . . . . . . 6892 1 193 . 1 1 27 27 ILE HG12 H 1 1.242 0.02 . 2 . . . . . . . . 6892 1 194 . 1 1 27 27 ILE HG13 H 1 1.994 0.02 . 2 . . . . . . . . 6892 1 195 . 1 1 27 27 ILE HD11 H 1 0.975 0.02 . 1 . . . . . . . . 6892 1 196 . 1 1 27 27 ILE HD12 H 1 0.975 0.02 . 1 . . . . . . . . 6892 1 197 . 1 1 27 27 ILE HD13 H 1 0.975 0.02 . 1 . . . . . . . . 6892 1 198 . 1 1 28 28 LEU H H 1 8.057 0.02 . 1 . . . . . . . . 6892 1 199 . 1 1 28 28 LEU HA H 1 4.122 0.02 . 1 . . . . . . . . 6892 1 200 . 1 1 28 28 LEU HB2 H 1 1.764 0.02 . 1 . . . . . . . . 6892 1 201 . 1 1 28 28 LEU HB3 H 1 2.061 0.02 . 1 . . . . . . . . 6892 1 202 . 1 1 28 28 LEU HG H 1 1.998 0.02 . 1 . . . . . . . . 6892 1 203 . 1 1 28 28 LEU HD11 H 1 1.004 0.02 . 1 . . . . . . . . 6892 1 204 . 1 1 28 28 LEU HD12 H 1 1.004 0.02 . 1 . . . . . . . . 6892 1 205 . 1 1 28 28 LEU HD13 H 1 1.004 0.02 . 1 . . . . . . . . 6892 1 206 . 1 1 28 28 LEU HD21 H 1 1.036 0.02 . 1 . . . . . . . . 6892 1 207 . 1 1 28 28 LEU HD22 H 1 1.036 0.02 . 1 . . . . . . . . 6892 1 208 . 1 1 28 28 LEU HD23 H 1 1.036 0.02 . 1 . . . . . . . . 6892 1 209 . 1 1 29 29 LEU H H 1 8.267 0.02 . 1 . . . . . . . . 6892 1 210 . 1 1 29 29 LEU HA H 1 4.211 0.02 . 1 . . . . . . . . 6892 1 211 . 1 1 29 29 LEU HB2 H 1 1.672 0.02 . 1 . . . . . . . . 6892 1 212 . 1 1 29 29 LEU HB3 H 1 2.071 0.02 . 1 . . . . . . . . 6892 1 213 . 1 1 29 29 LEU HG H 1 2.029 0.02 . 1 . . . . . . . . 6892 1 214 . 1 1 29 29 LEU HD11 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 215 . 1 1 29 29 LEU HD12 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 216 . 1 1 29 29 LEU HD13 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 217 . 1 1 29 29 LEU HD21 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 218 . 1 1 29 29 LEU HD22 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 219 . 1 1 29 29 LEU HD23 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 220 . 1 1 30 30 LEU H H 1 8.025 0.02 . 1 . . . . . . . . 6892 1 221 . 1 1 30 30 LEU HA H 1 4.346 0.02 . 1 . . . . . . . . 6892 1 222 . 1 1 30 30 LEU HB2 H 1 1.673 0.02 . 1 . . . . . . . . 6892 1 223 . 1 1 30 30 LEU HB3 H 1 2.077 0.02 . 1 . . . . . . . . 6892 1 224 . 1 1 30 30 LEU HG H 1 2.053 0.02 . 1 . . . . . . . . 6892 1 225 . 1 1 30 30 LEU HD11 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 226 . 1 1 30 30 LEU HD12 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 227 . 1 1 30 30 LEU HD13 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 228 . 1 1 30 30 LEU HD21 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 229 . 1 1 30 30 LEU HD22 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 230 . 1 1 30 30 LEU HD23 H 1 1.000 0.02 . 1 . . . . . . . . 6892 1 231 . 1 1 31 31 NLW H H 1 7.914 0.02 . 1 . . . . . . . . 6892 1 232 . 1 1 31 31 NLW HA H 1 4.450 0.02 . 1 . . . . . . . . 6892 1 233 . 1 1 31 31 NLW HB2 H 1 1.737 0.02 . 1 . . . . . . . . 6892 1 234 . 1 1 31 31 NLW HB3 H 1 2.033 0.02 . 1 . . . . . . . . 6892 1 235 . 1 1 31 31 NLW HG H 1 2.006 0.02 . 1 . . . . . . . . 6892 1 236 . 1 1 31 31 NLW HD1 H 1 0.990 0.02 . 1 . . . . . . . . 6892 1 237 . 1 1 31 31 NLW HD2 H 1 0.990 0.02 . 1 . . . . . . . . 6892 1 238 . 1 1 31 31 NLW HT2 H 1 7.916 0.02 . 1 . . . . . . . . 6892 1 239 . 1 1 31 31 NLW HT1 H 1 7.197 0.02 . 1 . . . . . . . . 6892 1 stop_ save_