data_17669 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17669 _Entry.Title ; 1H Chemical Shift Assignments and structure of Trp-Cage mini-protein with D-amino acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-27 _Entry.Accession_date 2011-05-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Agustina Granillo . Rodriguez . 17669 2 Srinivas Annavarapu . . . 17669 3 Lei Zhang . . . 17669 4 Ronald Koder . . . 17669 5 Vikas Nanda . . . 17669 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17669 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 17669 'computational protein design' . 17669 'D-amino acid' . 17669 'hydrogen bonding' . 17669 'Trp-Cage mini-protein' . 17669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 1 17669 '1H chemical shifts' 141 17669 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-08-08 2011-05-27 update BMRB 'update entry citation' 17669 1 . . 2011-06-24 2011-05-27 original author 'original release' 17669 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LDJ 'BMRB Entry Tracking System' 17669 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17669 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21978298 _Citation.Full_citation . _Citation.Title 'Computational design of thermostabilizing D-amino acid substitutions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 46 _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 18750 _Citation.Page_last 18759 _Citation.Year 2011 _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 Agustina Rodriguez-Granillo . . . 17669 1 2 Srinivas Annavarapu . . . 17669 1 3 Lei Zhang . . . 17669 1 4 Ronald Koder . L. . 17669 1 5 Vikas Nanda . . . 17669 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17669 _Assembly.ID 1 _Assembly.Name 'Trp-Cage mini-protein with D-amino acid' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Trp-Cage mini-protein with D-amino acid' 1 $Trp-Cage_mini-protein A . yes native no no . . . 17669 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Trp-Cage_mini-protein _Entity.Sf_category entity _Entity.Sf_framecode Trp-Cage_mini-protein _Entity.Entry_ID 17669 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Trp-Cage_mini-protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NLYIQWLKDXGPSSGRPPPS ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2271.578 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LDJ . "1h Chemical Shift Assignments And Structure Of Trp-Cage Mini-Protein With D-Amino Acid" . . . . . 100.00 20 100.00 100.00 1.83e-03 . . . . 17669 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 . ASN . 17669 1 2 . LEU . 17669 1 3 . TYR . 17669 1 4 . ILE . 17669 1 5 . GLN . 17669 1 6 . TRP . 17669 1 7 . LEU . 17669 1 8 . LYS . 17669 1 9 . ASP . 17669 1 10 . GND . 17669 1 11 . GLY . 17669 1 12 . PRO . 17669 1 13 . SER . 17669 1 14 . SER . 17669 1 15 . GLY . 17669 1 16 . ARG . 17669 1 17 . PRO . 17669 1 18 . PRO . 17669 1 19 . PRO . 17669 1 20 . SER . 17669 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 . ASN 1 1 17669 1 . LEU 2 2 17669 1 . TYR 3 3 17669 1 . ILE 4 4 17669 1 . GLN 5 5 17669 1 . TRP 6 6 17669 1 . LEU 7 7 17669 1 . LYS 8 8 17669 1 . ASP 9 9 17669 1 . GND 10 10 17669 1 . GLY 11 11 17669 1 . PRO 12 12 17669 1 . SER 13 13 17669 1 . SER 14 14 17669 1 . GLY 15 15 17669 1 . ARG 16 16 17669 1 . PRO 17 17 17669 1 . PRO 18 18 17669 1 . PRO 19 19 17669 1 . SER 20 20 17669 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 17669 _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 $Trp-Cage_mini-protein . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17669 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 17669 _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 $Trp-Cage_mini-protein . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17669 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GND _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GND _Chem_comp.Entry_ID 17669 _Chem_comp.ID GND _Chem_comp.Provenance . _Chem_comp.Name '2-AMINO-5-GUANIDINO-PENTANOIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code GND _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-01-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code GND _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _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 Wed Jun 15 17:53:56 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 [H]N=C(N)NCCCC(C(=O)O)[NH3+] SMILES 'OpenEye OEToolkits' 1.5.0 17669 GND [H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17669 GND InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 InChI InChI 1.03 17669 GND NC(=N)NCCC[C@H]([NH3+])C(O)=O SMILES_CANONICAL CACTVS 3.341 17669 GND NC(=N)NCCC[CH]([NH3+])C(O)=O SMILES CACTVS 3.341 17669 GND O=C(O)C(CCCNC(=[N@H])N)[NH3+] SMILES ACDLabs 10.04 17669 GND ODKSFYDXXFIFQN-BYPYZUCNSA-O InChIKey InChI 1.03 17669 GND 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 (1S)-4-carbamimidamido-1-carboxybutan-1-aminium 'SYSTEMATIC NAME' ACDLabs 10.04 17669 GND [(2S)-5-carbamimidamido-1-hydroxy-1-oxo-pentan-2-yl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17669 GND 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 . . C . . S 0 . . . . no no . . . . 56.100 . 0.107 . -2.538 . 1.495 1.476 2.040 1 . 17669 GND CB . CB . . C . . N 0 . . . . no no . . . . 56.860 . 1.174 . -3.327 . 2.375 0.247 2.292 2 . 17669 GND CG . CG . . C . . N 0 . . . . no no . . . . 58.341 . 1.091 . -2.993 . 1.615 -0.927 2.923 3 . 17669 GND CD . CD . . C . . N 0 . . . . no no . . . . 59.120 . 1.865 . -4.039 . 2.517 -2.129 3.197 4 . 17669 GND NE . NE . . N . . N 0 . . . . no no . . . . 60.419 . 2.204 . -3.408 . 1.763 -3.210 3.785 5 . 17669 GND CZ . CZ . . C . . N 0 . . . . no no . . . . 60.587 . 3.363 . -2.847 . 2.243 -4.445 4.168 6 . 17669 GND NH1 . NH1 . . N . . N 0 . . . . no no . . . . 61.767 . 3.711 . -2.417 . 1.454 -5.347 4.690 7 . 17669 GND NH2 . NH2 . . N . . N 0 . . . . no no . . . . 59.574 . 4.161 . -2.681 . 3.581 -4.681 3.974 8 . 17669 GND C . C . . C . . N 0 . . . . no no . . . . 54.619 . 0.477 . -2.418 . 0.371 1.146 1.081 9 . 17669 GND OXT . OXT . . O . . N 0 . . . . no yes . . . . 54.227 . 1.470 . -3.008 . 0.835 0.810 -0.151 10 . 17669 GND O . O . . O . . N 0 . . . . no no . . . . 53.904 . -0.240 . -1.739 . -0.820 1.171 1.360 11 . 17669 GND N . N . . N . . N 1 . . . . no no . . . . 56.255 . -1.144 . -3.334 . 0.923 1.950 3.335 12 . 17669 GND HA . HA . . H . . N 0 . . . . no no . . . . 56.542 . -0.011 . -1.561 . 2.067 2.322 1.645 13 . 17669 GND HB1 . HB1 . . H . . N 0 . . . . no no . . . . 56.492 . 2.153 . -3.064 . 2.805 -0.087 1.339 14 . 17669 GND HB2 . HB2 . . H . . N 0 . . . . no no . . . . 56.725 . 1.008 . -4.385 . 3.226 0.527 2.926 15 . 17669 GND HG1 . HG1 . . H . . N 0 . . . . no no . . . . 58.656 . 0.061 . -3.006 . 1.139 -0.611 3.859 16 . 17669 GND HG2 . HG2 . . H . . N 0 . . . . no no . . . . 58.516 . 1.520 . -2.022 . 0.815 -1.242 2.242 17 . 17669 GND HD1 . HD1 . . H . . N 0 . . . . no no . . . . 58.592 . 2.764 . -4.302 . 2.954 -2.477 2.256 18 . 17669 GND HD2 . HD2 . . H . . N 0 . . . . no no . . . . 59.277 . 1.249 . -4.903 . 3.343 -1.852 3.860 19 . 17669 GND HE . HE . . H . . N 0 . . . . no no . . . . 61.164 . 1.578 . -3.462 . 0.772 -3.031 3.926 20 . 17669 GND HH11 . HH11 . . H . . N 0 . . . . no no . . . . 62.540 . 3.089 . -2.525 . 0.506 -4.960 4.742 21 . 17669 GND HH21 . HH21 . . H . . N 0 . . . . no no . . . . 58.660 . 3.888 . -2.971 . 4.201 -3.988 3.571 22 . 17669 GND HH22 . HH22 . . H . . N 0 . . . . no no . . . . 59.713 . 5.057 . -2.259 . 3.998 -5.569 4.234 23 . 17669 GND HXT . HXT . . H . . N 0 . . . . no yes . . . . 53.308 . 1.699 . -2.933 . 0.143 0.587 -0.810 24 . 17669 GND HN1 . HN1 . . H . . N 0 . . . . no no . . . . 57.186 . -1.566 . -3.141 . 1.600 1.830 4.091 25 . 17669 GND HN2 . HN2 . . H . . N 0 . . . . no no . . . . 56.178 . -0.921 . -4.348 . 0.080 1.421 3.568 26 . 17669 GND HN3 . HN3 . . H . . N 0 . . . . no no . . . . 55.510 . -1.818 . -3.070 . 0.677 2.941 3.276 27 . 17669 GND 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 CA CB no N 1 . 17669 GND 2 . SING CA C no N 2 . 17669 GND 3 . SING CA N no N 3 . 17669 GND 4 . SING CA HA no N 4 . 17669 GND 5 . SING CB CG no N 5 . 17669 GND 6 . SING CB HB1 no N 6 . 17669 GND 7 . SING CB HB2 no N 7 . 17669 GND 8 . SING CG CD no N 8 . 17669 GND 9 . SING CG HG1 no N 9 . 17669 GND 10 . SING CG HG2 no N 10 . 17669 GND 11 . SING CD NE no N 11 . 17669 GND 12 . SING CD HD1 no N 12 . 17669 GND 13 . SING CD HD2 no N 13 . 17669 GND 14 . SING NE CZ no N 14 . 17669 GND 15 . SING NE HE no N 15 . 17669 GND 16 . DOUB CZ NH1 no N 16 . 17669 GND 17 . SING CZ NH2 no N 17 . 17669 GND 18 . SING NH1 HH11 no N 18 . 17669 GND 19 . SING NH2 HH21 no N 19 . 17669 GND 20 . SING NH2 HH22 no N 20 . 17669 GND 21 . SING C OXT no N 21 . 17669 GND 22 . DOUB C O no N 22 . 17669 GND 23 . SING OXT HXT no N 23 . 17669 GND 24 . SING N HN1 no N 24 . 17669 GND 25 . SING N HN2 no N 25 . 17669 GND 26 . SING N HN3 no N 26 . 17669 GND stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17669 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Trp-Cage mini-protein' 'natural abundance' . . 1 $Trp-Cage_mini-protein . . 2.5 . . mM . . . . 17669 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17669 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17669 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17669 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Trp-Cage mini-protein' 'natural abundance' . . 1 $Trp-Cage_mini-protein . . 1.5 . . mM . . . . 17669 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17669 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17669 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17669 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17669 _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' 0.05 . M 17669 1 pH 7 . pH 17669 1 pressure 1 . atm 17669 1 temperature 278 . K 17669 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17669 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17669 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17669 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17669 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17669 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17669 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17669 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17669 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17669 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 17669 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using NOE' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17669 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17669 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17669 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17669 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17669 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17669 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17669 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17669 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17669 1 2 '2D 1H-1H TOCSY' . . . 17669 1 3 '2D 1H-13C HSQC' . . . 17669 1 4 '2D 1H-15N HSQC' . . . 17669 1 5 '2D 1H-13C HSQC' . . . 17669 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 ASN HA H 1 4.316 0.005 . 1 . . . A 1 ASN HA . 17669 1 2 . 1 1 1 1 ASN HB2 H 1 3.216 0.004 . 2 . . . A 1 ASN HB2 . 17669 1 3 . 1 1 1 1 ASN HB3 H 1 3.024 0.008 . 2 . . . A 1 ASN HB3 . 17669 1 4 . 1 1 1 1 ASN HD21 H 1 7.949 0.001 . 2 . . . A 1 ASN HD21 . 17669 1 5 . 1 1 1 1 ASN HD22 H 1 7.3 0.002 . 2 . . . A 1 ASN HD22 . 17669 1 6 . 1 1 2 2 LEU H H 1 9.086 0.001 . 1 . . . A 2 LEU H . 17669 1 7 . 1 1 2 2 LEU HA H 1 4.194 0.005 . 1 . . . A 2 LEU HA . 17669 1 8 . 1 1 2 2 LEU HB2 H 1 1.803 0.004 . 2 . . . A 2 LEU HB2 . 17669 1 9 . 1 1 2 2 LEU HB3 H 1 1.437 0.002 . 2 . . . A 2 LEU HB3 . 17669 1 10 . 1 1 2 2 LEU HG H 1 1.788 0.007 . 1 . . . A 2 LEU HG . 17669 1 11 . 1 1 2 2 LEU HD11 H 1 0.948 0.002 . 2 . . . A 2 LEU HD11 . 17669 1 12 . 1 1 2 2 LEU HD12 H 1 0.948 0.002 . 2 . . . A 2 LEU HD12 . 17669 1 13 . 1 1 2 2 LEU HD13 H 1 0.948 0.002 . 2 . . . A 2 LEU HD13 . 17669 1 14 . 1 1 2 2 LEU HD21 H 1 0.899 0.005 . 2 . . . A 2 LEU HD21 . 17669 1 15 . 1 1 2 2 LEU HD22 H 1 0.899 0.005 . 2 . . . A 2 LEU HD22 . 17669 1 16 . 1 1 2 2 LEU HD23 H 1 0.899 0.005 . 2 . . . A 2 LEU HD23 . 17669 1 17 . 1 1 3 3 TYR H H 1 8.65 0.001 . 1 . . . A 3 TYR H . 17669 1 18 . 1 1 3 3 TYR HA H 1 4.056 0.001 . 1 . . . A 3 TYR HA . 17669 1 19 . 1 1 3 3 TYR HB2 H 1 3.096 0.001 . 2 . . . A 3 TYR HB2 . 17669 1 20 . 1 1 3 3 TYR HB3 H 1 3.097 0.001 . 2 . . . A 3 TYR HB3 . 17669 1 21 . 1 1 3 3 TYR HD1 H 1 6.991 0.003 . 3 . . . A 3 TYR HD1 . 17669 1 22 . 1 1 3 3 TYR HD2 H 1 6.991 0.003 . 3 . . . A 3 TYR HD2 . 17669 1 23 . 1 1 3 3 TYR HE1 H 1 6.784 0.011 . 3 . . . A 3 TYR HE1 . 17669 1 24 . 1 1 3 3 TYR HE2 H 1 6.798 0.003 . 3 . . . A 3 TYR HE2 . 17669 1 25 . 1 1 4 4 ILE H H 1 8.19 0.001 . 1 . . . A 4 ILE H . 17669 1 26 . 1 1 4 4 ILE HA H 1 3.721 0.002 . 1 . . . A 4 ILE HA . 17669 1 27 . 1 1 4 4 ILE HB H 1 1.965 0.003 . 1 . . . A 4 ILE HB . 17669 1 28 . 1 1 4 4 ILE HG12 H 1 1.678 0.003 . 2 . . . A 4 ILE HG12 . 17669 1 29 . 1 1 4 4 ILE HG13 H 1 1.433 0.003 . 2 . . . A 4 ILE HG13 . 17669 1 30 . 1 1 4 4 ILE HG21 H 1 0.938 0.003 . 1 . . . A 4 ILE HG21 . 17669 1 31 . 1 1 4 4 ILE HG22 H 1 0.938 0.003 . 1 . . . A 4 ILE HG22 . 17669 1 32 . 1 1 4 4 ILE HG23 H 1 0.938 0.003 . 1 . . . A 4 ILE HG23 . 17669 1 33 . 1 1 4 4 ILE HD11 H 1 0.905 0.005 . 1 . . . A 4 ILE HD11 . 17669 1 34 . 1 1 4 4 ILE HD12 H 1 0.905 0.005 . 1 . . . A 4 ILE HD12 . 17669 1 35 . 1 1 4 4 ILE HD13 H 1 0.905 0.005 . 1 . . . A 4 ILE HD13 . 17669 1 36 . 1 1 5 5 GLN H H 1 7.877 0.001 . 1 . . . A 5 GLN H . 17669 1 37 . 1 1 5 5 GLN HA H 1 3.871 0.002 . 1 . . . A 5 GLN HA . 17669 1 38 . 1 1 5 5 GLN HB2 H 1 2.062 0.002 . 2 . . . A 5 GLN HB2 . 17669 1 39 . 1 1 5 5 GLN HB3 H 1 2.181 0.002 . 2 . . . A 5 GLN HB3 . 17669 1 40 . 1 1 5 5 GLN HG2 H 1 2.398 0.001 . 2 . . . A 5 GLN HG2 . 17669 1 41 . 1 1 5 5 GLN HG3 H 1 2.398 0.001 . 2 . . . A 5 GLN HG3 . 17669 1 42 . 1 1 5 5 GLN HE21 H 1 7.785 0.001 . 2 . . . A 5 GLN HE21 . 17669 1 43 . 1 1 5 5 GLN HE22 H 1 7.043 0.001 . 2 . . . A 5 GLN HE22 . 17669 1 44 . 1 1 6 6 TRP H H 1 8.045 0.001 . 1 . . . A 6 TRP H . 17669 1 45 . 1 1 6 6 TRP HA H 1 4.186 0.005 . 1 . . . A 6 TRP HA . 17669 1 46 . 1 1 6 6 TRP HB2 H 1 3.118 0.003 . 2 . . . A 6 TRP HB2 . 17669 1 47 . 1 1 6 6 TRP HB3 H 1 3.554 0.005 . 2 . . . A 6 TRP HB3 . 17669 1 48 . 1 1 6 6 TRP HD1 H 1 6.954 0.001 . 1 . . . A 6 TRP HD1 . 17669 1 49 . 1 1 6 6 TRP HE1 H 1 9.67 0.001 . 1 . . . A 6 TRP HE1 . 17669 1 50 . 1 1 6 6 TRP HE3 H 1 7.03 0.004 . 1 . . . A 6 TRP HE3 . 17669 1 51 . 1 1 6 6 TRP HZ2 H 1 7.146 0.004 . 1 . . . A 6 TRP HZ2 . 17669 1 52 . 1 1 6 6 TRP HZ3 H 1 7.1 0.002 . 1 . . . A 6 TRP HZ3 . 17669 1 53 . 1 1 6 6 TRP HH2 H 1 7.18 0.003 . 1 . . . A 6 TRP HH2 . 17669 1 54 . 1 1 7 7 LEU H H 1 8.329 0.001 . 1 . . . A 7 LEU H . 17669 1 55 . 1 1 7 7 LEU HA H 1 3.323 0.001 . 1 . . . A 7 LEU HA . 17669 1 56 . 1 1 7 7 LEU HB2 H 1 1.917 0.004 . 2 . . . A 7 LEU HB2 . 17669 1 57 . 1 1 7 7 LEU HB3 H 1 1.294 0.002 . 2 . . . A 7 LEU HB3 . 17669 1 58 . 1 1 7 7 LEU HG H 1 1.559 0.002 . 1 . . . A 7 LEU HG . 17669 1 59 . 1 1 7 7 LEU HD11 H 1 0.906 0.001 . 2 . . . A 7 LEU HD11 . 17669 1 60 . 1 1 7 7 LEU HD12 H 1 0.906 0.001 . 2 . . . A 7 LEU HD12 . 17669 1 61 . 1 1 7 7 LEU HD13 H 1 0.906 0.001 . 2 . . . A 7 LEU HD13 . 17669 1 62 . 1 1 7 7 LEU HD21 H 1 0.816 0.002 . 2 . . . A 7 LEU HD21 . 17669 1 63 . 1 1 7 7 LEU HD22 H 1 0.816 0.002 . 2 . . . A 7 LEU HD22 . 17669 1 64 . 1 1 7 7 LEU HD23 H 1 0.816 0.002 . 2 . . . A 7 LEU HD23 . 17669 1 65 . 1 1 8 8 LYS H H 1 8.294 0.001 . 1 . . . A 8 LYS H . 17669 1 66 . 1 1 8 8 LYS HA H 1 3.879 0.002 . 1 . . . A 8 LYS HA . 17669 1 67 . 1 1 8 8 LYS HB2 H 1 1.892 0.003 . 2 . . . A 8 LYS HB2 . 17669 1 68 . 1 1 8 8 LYS HB3 H 1 1.897 0.001 . 2 . . . A 8 LYS HB3 . 17669 1 69 . 1 1 8 8 LYS HG2 H 1 1.513 0.005 . 2 . . . A 8 LYS HG2 . 17669 1 70 . 1 1 8 8 LYS HG3 H 1 1.412 0.003 . 2 . . . A 8 LYS HG3 . 17669 1 71 . 1 1 8 8 LYS HD2 H 1 1.598 0.007 . 2 . . . A 8 LYS HD2 . 17669 1 72 . 1 1 8 8 LYS HD3 H 1 1.598 0.007 . 2 . . . A 8 LYS HD3 . 17669 1 73 . 1 1 8 8 LYS HE2 H 1 2.902 0.006 . 2 . . . A 8 LYS HE2 . 17669 1 74 . 1 1 8 8 LYS HE3 H 1 2.904 0.001 . 2 . . . A 8 LYS HE3 . 17669 1 75 . 1 1 8 8 LYS HZ1 H 1 7.589 0.001 . 1 . . . A 8 LYS HZ1 . 17669 1 76 . 1 1 8 8 LYS HZ2 H 1 7.589 0.001 . 1 . . . A 8 LYS HZ2 . 17669 1 77 . 1 1 8 8 LYS HZ3 H 1 7.589 0.001 . 1 . . . A 8 LYS HZ3 . 17669 1 78 . 1 1 9 9 ASP H H 1 8.001 0.001 . 1 . . . A 9 ASP H . 17669 1 79 . 1 1 9 9 ASP HA H 1 4.506 0.002 . 1 . . . A 9 ASP HA . 17669 1 80 . 1 1 9 9 ASP HB2 H 1 2.921 0.014 . 2 . . . A 9 ASP HB2 . 17669 1 81 . 1 1 9 9 ASP HB3 H 1 2.772 0.004 . 2 . . . A 9 ASP HB3 . 17669 1 82 . 1 1 10 10 GND HA H 1 4.144 0.002 . 1 . . . A 10 DGN HA . 17669 1 83 . 1 1 10 10 GND HB1 H 1 1.62 0.003 . 2 . . . . 10 GND HB3 . 17669 1 84 . 1 1 10 10 GND HB2 H 1 2.204 0.005 . 2 . . . A 10 DGN HB2 . 17669 1 85 . 1 1 10 10 GND HG2 H 1 2.092 0.003 . 2 . . . . 10 GND HG3 . 17669 1 86 . 1 1 10 10 GND HH21 H 1 7.472 0.001 . 2 . . . A 10 DGN HE21 . 17669 1 87 . 1 1 10 10 GND NH1 N 15 7.314 0.001 . 1 . . . . 10 GND NH . 17669 1 88 . 1 1 10 10 GND HH22 H 1 6.773 0.002 . 2 . . . A 10 DGN HE22 . 17669 1 89 . 1 1 10 10 GND HG1 H 1 2.212 0.003 . 2 . . . A 10 DGN HG2 . 17669 1 90 . 1 1 11 11 GLY H H 1 8.51 0.001 . 1 . . . A 11 GLY H . 17669 1 91 . 1 1 11 11 GLY HA2 H 1 0.631 0.004 . 2 . . . A 11 GLY HA2 . 17669 1 92 . 1 1 11 11 GLY HA3 H 1 3.113 0.003 . 2 . . . A 11 GLY HA3 . 17669 1 93 . 1 1 12 12 PRO HA H 1 4.623 0.003 . 1 . . . A 12 PRO HA . 17669 1 94 . 1 1 12 12 PRO HB2 H 1 2.043 0.003 . 2 . . . A 12 PRO HB2 . 17669 1 95 . 1 1 12 12 PRO HG2 H 1 2.145 0.001 . 2 . . . A 12 PRO HG2 . 17669 1 96 . 1 1 12 12 PRO HG3 H 1 2.145 0.001 . 2 . . . A 12 PRO HG3 . 17669 1 97 . 1 1 12 12 PRO HD2 H 1 3.787 0.002 . 2 . . . A 12 PRO HD2 . 17669 1 98 . 1 1 12 12 PRO HD3 H 1 3.481 0.001 . 2 . . . A 12 PRO HD3 . 17669 1 99 . 1 1 13 13 SER H H 1 7.708 0.001 . 1 . . . A 13 SER H . 17669 1 100 . 1 1 13 13 SER HA H 1 4.44 0.007 . 1 . . . A 13 SER HA . 17669 1 101 . 1 1 13 13 SER HB2 H 1 3.866 0.001 . 2 . . . A 13 SER HB2 . 17669 1 102 . 1 1 13 13 SER HB3 H 1 3.912 0.003 . 2 . . . A 13 SER HB3 . 17669 1 103 . 1 1 14 14 SER H H 1 8.193 0.001 . 1 . . . A 14 SER H . 17669 1 104 . 1 1 14 14 SER HA H 1 4.064 0.005 . 1 . . . A 14 SER HA . 17669 1 105 . 1 1 14 14 SER HB2 H 1 3.383 0.004 . 2 . . . A 14 SER HB2 . 17669 1 106 . 1 1 14 14 SER HB3 H 1 3.782 0.003 . 2 . . . A 14 SER HB3 . 17669 1 107 . 1 1 15 15 GLY H H 1 7.943 0.001 . 1 . . . A 15 GLY H . 17669 1 108 . 1 1 15 15 GLY HA2 H 1 3.757 0.001 . 2 . . . A 15 GLY HA2 . 17669 1 109 . 1 1 15 15 GLY HA3 H 1 4.236 0.001 . 2 . . . A 15 GLY HA3 . 17669 1 110 . 1 1 16 16 ARG H H 1 8.097 0.001 . 1 . . . A 16 ARG H . 17669 1 111 . 1 1 16 16 ARG HB2 H 1 1.838 0.005 . 2 . . . A 16 ARG HB2 . 17669 1 112 . 1 1 16 16 ARG HB3 H 1 1.611 0.001 . 2 . . . A 16 ARG HB3 . 17669 1 113 . 1 1 16 16 ARG HG2 H 1 1.769 0.006 . 2 . . . A 16 ARG HG2 . 17669 1 114 . 1 1 16 16 ARG HG3 H 1 1.74 0.005 . 2 . . . A 16 ARG HG3 . 17669 1 115 . 1 1 16 16 ARG HD2 H 1 3.185 0.005 . 2 . . . A 16 ARG HD2 . 17669 1 116 . 1 1 16 16 ARG HD3 H 1 3.255 0.002 . 2 . . . A 16 ARG HD3 . 17669 1 117 . 1 1 16 16 ARG HE H 1 7.647 0.001 . 1 . . . A 16 ARG HE . 17669 1 118 . 1 1 17 17 PRO HA H 1 4.705 0.001 . 1 . . . A 17 PRO HA . 17669 1 119 . 1 1 17 17 PRO HB2 H 1 1.744 0.009 . 2 . . . A 17 PRO HB2 . 17669 1 120 . 1 1 17 17 PRO HB3 H 1 2.282 0.006 . 2 . . . A 17 PRO HB3 . 17669 1 121 . 1 1 17 17 PRO HG2 H 1 1.963 0.003 . 2 . . . A 17 PRO HG2 . 17669 1 122 . 1 1 17 17 PRO HG3 H 1 1.963 0.003 . 2 . . . A 17 PRO HG3 . 17669 1 123 . 1 1 17 17 PRO HD2 H 1 3.623 0.001 . 2 . . . A 17 PRO HD2 . 17669 1 124 . 1 1 17 17 PRO HD3 H 1 3.818 0.004 . 2 . . . A 17 PRO HD3 . 17669 1 125 . 1 1 18 18 PRO HA H 1 2.437 0.002 . 1 . . . A 18 PRO HA . 17669 1 126 . 1 1 18 18 PRO HB2 H 1 1.278 0.001 . 2 . . . A 18 PRO HB2 . 17669 1 127 . 1 1 18 18 PRO HB3 H 1 0.291 0.003 . 2 . . . A 18 PRO HB3 . 17669 1 128 . 1 1 18 18 PRO HG2 H 1 1.693 0.001 . 2 . . . A 18 PRO HG2 . 17669 1 129 . 1 1 18 18 PRO HG3 H 1 1.646 0.003 . 2 . . . A 18 PRO HG3 . 17669 1 130 . 1 1 18 18 PRO HD2 H 1 3.482 0.004 . 2 . . . A 18 PRO HD2 . 17669 1 131 . 1 1 18 18 PRO HD3 H 1 3.473 0.003 . 2 . . . A 18 PRO HD3 . 17669 1 132 . 1 1 19 19 PRO HA H 1 4.309 0.005 . 1 . . . A 19 PRO HA . 17669 1 133 . 1 1 19 19 PRO HB2 H 1 1.951 0.007 . 2 . . . A 19 PRO HB2 . 17669 1 134 . 1 1 19 19 PRO HB3 H 1 2.179 0.003 . 2 . . . A 19 PRO HB3 . 17669 1 135 . 1 1 19 19 PRO HG2 H 1 1.749 0.003 . 2 . . . A 19 PRO HG2 . 17669 1 136 . 1 1 19 19 PRO HG3 H 1 1.81 0.004 . 2 . . . A 19 PRO HG3 . 17669 1 137 . 1 1 19 19 PRO HD2 H 1 2.913 0.004 . 2 . . . A 19 PRO HD2 . 17669 1 138 . 1 1 19 19 PRO HD3 H 1 3.103 0.004 . 2 . . . A 19 PRO HD3 . 17669 1 139 . 1 1 20 20 SER H H 1 8.031 0.004 . 1 . . . A 20 SER H . 17669 1 140 . 1 1 20 20 SER HA H 1 4.157 0.004 . 1 . . . A 20 SER HA . 17669 1 stop_ save_