data_3404 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3404 _Entry.Title ; A Single-Stranded Amphiphatic alpha-Helix in Aqueous Solution: Design, Structural Characterization, and Its Application for Determining alpha-Helical Propensities of Amino Acids ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nian Zhou . E. . 3404 2 Cyril Kay . M. . 3404 3 Brian Sykes . D. . 3404 4 Robert Hodges . S. . 3404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 3404 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 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 3404 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3404 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3404 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3404 1 . . 2008-03-24 . original author . 3404 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3404 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Zhou, Nian E., Kay, Cyril M., Sykes, Brian D., Hodges, Robert S., "A Single-Stranded Amphiphatic alpha-Helix in Aqueous Solution: Design, Structural Characterization, and Its Application for Determining alpha-Helical Propensities of Amino Acids," Biochem. J. 32 (24), 6190-6197 (1993). ; _Citation.Title ; A Single-Stranded Amphiphatic alpha-Helix in Aqueous Solution: Design, Structural Characterization, and Its Application for Determining alpha-Helical Propensities of Amino Acids ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 24 _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 6190 _Citation.Page_last 6197 _Citation.Year 1993 _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 Nian Zhou . E. . 3404 1 2 Cyril Kay . M. . 3404 1 3 Brian Sykes . D. . 3404 1 4 Robert Hodges . S. . 3404 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_amphipathic_alpha_helix_peptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_amphipathic_alpha_helix_peptide _Assembly.Entry_ID 3404 _Assembly.ID 1 _Assembly.Name 'amphipathic alpha helix peptide' _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 . _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 'amphipathic alpha helix peptide' 1 $amphipathic_alpha_helix_peptide . . . . . . . . . 3404 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'amphipathic alpha helix peptide' system 3404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amphipathic_alpha_helix_peptide _Entity.Sf_category entity _Entity.Sf_framecode amphipathic_alpha_helix_peptide _Entity.Entry_ID 3404 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'amphipathic alpha helix peptide' _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 XAEKAAKEAEKAAKEAEKX _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'amphipathic alpha helix peptide' common 3404 1 'synthetic design' variant 3404 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 . NLG . 3404 1 2 . ALA . 3404 1 3 . GLU . 3404 1 4 . LYS . 3404 1 5 . ALA . 3404 1 6 . ALA . 3404 1 7 . LYS . 3404 1 8 . GLU . 3404 1 9 . ALA . 3404 1 10 . GLU . 3404 1 11 . LYS . 3404 1 12 . ALA . 3404 1 13 . ALA . 3404 1 14 . LYS . 3404 1 15 . GLU . 3404 1 16 . ALA . 3404 1 17 . GLU . 3404 1 18 . LYS . 3404 1 19 . NH2 . 3404 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 . NLG 1 1 3404 1 . ALA 2 2 3404 1 . GLU 3 3 3404 1 . LYS 4 4 3404 1 . ALA 5 5 3404 1 . ALA 6 6 3404 1 . LYS 7 7 3404 1 . GLU 8 8 3404 1 . ALA 9 9 3404 1 . GLU 10 10 3404 1 . LYS 11 11 3404 1 . ALA 12 12 3404 1 . ALA 13 13 3404 1 . LYS 14 14 3404 1 . GLU 15 15 3404 1 . ALA 16 16 3404 1 . GLU 17 17 3404 1 . LYS 18 18 3404 1 . NH2 19 19 3404 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 3404 _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 $amphipathic_alpha_helix_peptide . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3404 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 3404 _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 $amphipathic_alpha_helix_peptide . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3404 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLG _Chem_comp.Entry_ID 3404 _Chem_comp.ID NLG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-L-GLUTAMATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NLG _Chem_comp.PDB_code NLG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-12-28 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NLG _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H11 N O5' _Chem_comp.Formula_weight 189.166 _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 1GS5 _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(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 3404 NLG CC(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 3404 NLG CC(=O)N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 3404 NLG CC(=O)N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.341 3404 NLG InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 InChI InChI 1.03 3404 NLG O=C(NC(C(=O)O)CCC(=O)O)C SMILES ACDLabs 10.04 3404 NLG RFMMMVDNIPUKGG-YFKPBYRVSA-N InChIKey InChI 1.03 3404 NLG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-acetamidopentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 3404 NLG 'N-acetyl-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 3404 NLG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . C . . S 0 . . . 1 no no . . . . 32.235 . 10.774 . 40.715 . -0.438 -0.351 -0.581 1 . 3404 NLG C C C C . C . . N 0 . . . 1 no no . . . . 32.002 . 9.560 . 40.196 . -1.648 -0.031 -1.420 2 . 3404 NLG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 32.795 . 8.778 . 39.354 . -1.783 1.186 -1.967 3 . 3404 NLG O O O O . O . . N 0 . . . 1 no no . . . . 31.047 . 8.757 . 40.505 . -2.497 -0.872 -1.601 4 . 3404 NLG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 31.615 . 11.808 . 39.808 . -0.726 -0.008 0.881 5 . 3404 NLG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 30.040 . 11.630 . 39.688 . 0.502 -0.332 1.732 6 . 3404 NLG CD CD CD CD . C . . N 0 . . . 1 no no . . . . 29.398 . 12.025 . 41.011 . 0.218 0.005 3.173 7 . 3404 NLG OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 29.827 . 12.681 . 41.976 . -0.856 0.459 3.487 8 . 3404 NLG OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 28.273 . 11.447 . 41.024 . 1.159 -0.197 4.108 9 . 3404 NLG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 34.525 . 10.593 . 41.676 . 1.515 -0.059 -2.008 10 . 3404 NLG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 35.827 . 10.722 . 41.547 . 2.690 0.750 -2.492 11 . 3404 NLG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 34.054 . 9.818 . 42.554 . 1.299 -1.156 -2.478 12 . 3404 NLG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 33.746 . 10.909 . 40.942 . 0.703 0.435 -1.052 13 . 3404 NLG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 31.728 . 10.832 . 41.706 . -0.207 -1.413 -0.667 14 . 3404 NLG HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 32.629 . 7.917 . 38.986 . -2.560 1.391 -2.505 15 . 3404 NLG HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 32.099 . 11.807 . 38.804 . -0.957 1.053 0.966 16 . 3404 NLG HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 31.881 . 12.841 . 40.132 . -1.576 -0.593 1.231 17 . 3404 NLG HGC1 HGC1 HGC1 1HGC . H . . N 0 . . . 0 no no . . . . 29.751 . 10.603 . 39.365 . 0.733 -1.394 1.647 18 . 3404 NLG HGC2 HGC2 HGC2 2HGC . H . . N 0 . . . 0 no no . . . . 29.613 . 12.190 . 38.824 . 1.352 0.253 1.382 19 . 3404 NLG HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 27.872 . 11.693 . 41.849 . 0.977 0.019 5.033 20 . 3404 NLG H8C1 H8C1 H8C1 1H8C . H . . N 0 . . . 0 no no . . . . 36.597 . 10.410 . 42.272 . 3.225 0.191 -3.259 21 . 3404 NLG H8C2 H8C2 H8C2 2H8C . H . . N 0 . . . 0 no no . . . . 36.239 . 11.399 . 40.780 . 2.334 1.692 -2.910 22 . 3404 NLG H8C3 H8C3 H8C3 3H8C . H . . N 0 . . . 0 no no . . . . 36.012 . 11.802 . 41.344 . 3.360 0.953 -1.657 23 . 3404 NLG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 34.169 . 11.455 . 40.192 . 0.876 1.312 -0.676 24 . 3404 NLG 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 C no N 1 . 3404 NLG 2 . SING CA CB no N 2 . 3404 NLG 3 . SING CA N2 no N 3 . 3404 NLG 4 . SING CA HA no N 4 . 3404 NLG 5 . SING C OXT no N 5 . 3404 NLG 6 . DOUB C O no N 6 . 3404 NLG 7 . SING OXT HXT no N 7 . 3404 NLG 8 . SING CB CG no N 8 . 3404 NLG 9 . SING CB HBC1 no N 9 . 3404 NLG 10 . SING CB HBC2 no N 10 . 3404 NLG 11 . SING CG CD no N 11 . 3404 NLG 12 . SING CG HGC1 no N 12 . 3404 NLG 13 . SING CG HGC2 no N 13 . 3404 NLG 14 . DOUB CD OE1 no N 14 . 3404 NLG 15 . SING CD OE2 no N 15 . 3404 NLG 16 . SING OE2 HE2 no N 16 . 3404 NLG 17 . SING C7 C8 no N 17 . 3404 NLG 18 . DOUB C7 O7 no N 18 . 3404 NLG 19 . SING C7 N2 no N 19 . 3404 NLG 20 . SING C8 H8C1 no N 20 . 3404 NLG 21 . SING C8 H8C2 no N 21 . 3404 NLG 22 . SING C8 H8C3 no N 22 . 3404 NLG 23 . SING N2 H2 no N 23 . 3404 NLG stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 3404 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 3404 NH2 N SMILES ACDLabs 10.04 3404 NH2 [NH2] SMILES CACTVS 3.341 3404 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 3404 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 3404 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 3404 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 3404 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 3404 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 3404 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 3404 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 3404 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 3404 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 3404 NH2 2 . SING N HN2 no N 2 . 3404 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3404 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 3404 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.2 . na 3404 1 temperature 298 . K 3404 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 3404 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 3404 _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 unknown unknown . 0 'spectrometer information not available' . . 3404 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 3404 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 3404 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . ppm . . . . . . . . . . . . . 3404 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 3404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 3404 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 NLG H2 H 1 8.46 . . 1 . . . . . . . . 3404 1 2 . 1 1 1 1 NLG HA H 1 4.15 . . 1 . . . . . . . . 3404 1 3 . 1 1 1 1 NLG HBC1 H 1 2.13 . . 2 . . . . . . . . 3404 1 4 . 1 1 1 1 NLG HBC2 H 1 2.05 . . 2 . . . . . . . . 3404 1 5 . 1 1 1 1 NLG HGC1 H 1 2.42 . . 1 . . . . . . . . 3404 1 6 . 1 1 1 1 NLG HGC2 H 1 2.42 . . 1 . . . . . . . . 3404 1 7 . 1 1 2 2 ALA H H 1 8.43 . . 1 . . . . . . . . 3404 1 8 . 1 1 2 2 ALA HA H 1 4.19 . . 1 . . . . . . . . 3404 1 9 . 1 1 2 2 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 3404 1 10 . 1 1 2 2 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 3404 1 11 . 1 1 2 2 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 3404 1 12 . 1 1 3 3 GLU H H 1 8.29 . . 1 . . . . . . . . 3404 1 13 . 1 1 3 3 GLU HA H 1 4.11 . . 1 . . . . . . . . 3404 1 14 . 1 1 3 3 GLU HB2 H 1 2.16 . . 2 . . . . . . . . 3404 1 15 . 1 1 3 3 GLU HB3 H 1 2.09 . . 2 . . . . . . . . 3404 1 16 . 1 1 3 3 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 3404 1 17 . 1 1 3 3 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 3404 1 18 . 1 1 4 4 LYS H H 1 7.84 . . 1 . . . . . . . . 3404 1 19 . 1 1 4 4 LYS HA H 1 4.05 . . 1 . . . . . . . . 3404 1 20 . 1 1 4 4 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 3404 1 21 . 1 1 4 4 LYS HB3 H 1 1.97 . . 1 . . . . . . . . 3404 1 22 . 1 1 4 4 LYS HG2 H 1 1.76 . . 1 . . . . . . . . 3404 1 23 . 1 1 4 4 LYS HG3 H 1 1.76 . . 1 . . . . . . . . 3404 1 24 . 1 1 4 4 LYS HD2 H 1 1.58 . . 2 . . . . . . . . 3404 1 25 . 1 1 4 4 LYS HD3 H 1 1.46 . . 2 . . . . . . . . 3404 1 26 . 1 1 4 4 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3404 1 27 . 1 1 4 4 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3404 1 28 . 1 1 5 5 ALA H H 1 8.14 . . 1 . . . . . . . . 3404 1 29 . 1 1 5 5 ALA HA H 1 4.16 . . 1 . . . . . . . . 3404 1 30 . 1 1 5 5 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 3404 1 31 . 1 1 5 5 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 3404 1 32 . 1 1 5 5 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 3404 1 33 . 1 1 6 6 ALA H H 1 8.09 . . 1 . . . . . . . . 3404 1 34 . 1 1 6 6 ALA HA H 1 4.19 . . 1 . . . . . . . . 3404 1 35 . 1 1 6 6 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 3404 1 36 . 1 1 6 6 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 3404 1 37 . 1 1 6 6 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 3404 1 38 . 1 1 7 7 LYS H H 1 8.11 . . 1 . . . . . . . . 3404 1 39 . 1 1 7 7 LYS HA H 1 4.15 . . 1 . . . . . . . . 3404 1 40 . 1 1 7 7 LYS HB2 H 1 2.09 . . 2 . . . . . . . . 3404 1 41 . 1 1 7 7 LYS HB3 H 1 1.96 . . 2 . . . . . . . . 3404 1 42 . 1 1 7 7 LYS HG2 H 1 1.76 . . 1 . . . . . . . . 3404 1 43 . 1 1 7 7 LYS HG3 H 1 1.76 . . 1 . . . . . . . . 3404 1 44 . 1 1 7 7 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 3404 1 45 . 1 1 7 7 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 3404 1 46 . 1 1 7 7 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3404 1 47 . 1 1 7 7 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3404 1 48 . 1 1 8 8 GLU H H 1 8.35 . . 1 . . . . . . . . 3404 1 49 . 1 1 8 8 GLU HA H 1 4.14 . . 1 . . . . . . . . 3404 1 50 . 1 1 8 8 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 3404 1 51 . 1 1 8 8 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 3404 1 52 . 1 1 8 8 GLU HG2 H 1 2.51 . . 2 . . . . . . . . 3404 1 53 . 1 1 8 8 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 3404 1 54 . 1 1 9 9 ALA H H 1 8.25 . . 1 . . . . . . . . 3404 1 55 . 1 1 9 9 ALA HA H 1 4.21 . . 1 . . . . . . . . 3404 1 56 . 1 1 9 9 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 3404 1 57 . 1 1 9 9 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 3404 1 58 . 1 1 9 9 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 3404 1 59 . 1 1 10 10 GLU H H 1 8.12 . . 1 . . . . . . . . 3404 1 60 . 1 1 10 10 GLU HA H 1 4.06 . . 1 . . . . . . . . 3404 1 61 . 1 1 10 10 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 3404 1 62 . 1 1 10 10 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 3404 1 63 . 1 1 10 10 GLU HG2 H 1 2.5 . . 1 . . . . . . . . 3404 1 64 . 1 1 10 10 GLU HG3 H 1 2.5 . . 1 . . . . . . . . 3404 1 65 . 1 1 11 11 LYS H H 1 8 . . 1 . . . . . . . . 3404 1 66 . 1 1 11 11 LYS HA H 1 4.01 . . 1 . . . . . . . . 3404 1 67 . 1 1 11 11 LYS HB2 H 1 2.02 . . 1 . . . . . . . . 3404 1 68 . 1 1 11 11 LYS HB3 H 1 2.02 . . 1 . . . . . . . . 3404 1 69 . 1 1 11 11 LYS HG2 H 1 1.63 . . 1 . . . . . . . . 3404 1 70 . 1 1 11 11 LYS HG3 H 1 1.63 . . 1 . . . . . . . . 3404 1 71 . 1 1 11 11 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 3404 1 72 . 1 1 11 11 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 3404 1 73 . 1 1 11 11 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3404 1 74 . 1 1 11 11 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3404 1 75 . 1 1 12 12 ALA H H 1 8.19 . . 1 . . . . . . . . 3404 1 76 . 1 1 12 12 ALA HA H 1 4.17 . . 1 . . . . . . . . 3404 1 77 . 1 1 12 12 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 3404 1 78 . 1 1 12 12 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 3404 1 79 . 1 1 12 12 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 3404 1 80 . 1 1 13 13 ALA H H 1 8.12 . . 1 . . . . . . . . 3404 1 81 . 1 1 13 13 ALA HA H 1 4.16 . . 1 . . . . . . . . 3404 1 82 . 1 1 13 13 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 3404 1 83 . 1 1 13 13 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 3404 1 84 . 1 1 13 13 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 3404 1 85 . 1 1 14 14 LYS H H 1 8.11 . . 1 . . . . . . . . 3404 1 86 . 1 1 14 14 LYS HA H 1 4.15 . . 1 . . . . . . . . 3404 1 87 . 1 1 14 14 LYS HB2 H 1 2.05 . . 2 . . . . . . . . 3404 1 88 . 1 1 14 14 LYS HB3 H 1 1.97 . . 2 . . . . . . . . 3404 1 89 . 1 1 14 14 LYS HG2 H 1 1.76 . . 1 . . . . . . . . 3404 1 90 . 1 1 14 14 LYS HG3 H 1 1.76 . . 1 . . . . . . . . 3404 1 91 . 1 1 14 14 LYS HD2 H 1 1.62 . . 2 . . . . . . . . 3404 1 92 . 1 1 14 14 LYS HD3 H 1 1.46 . . 2 . . . . . . . . 3404 1 93 . 1 1 14 14 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3404 1 94 . 1 1 14 14 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3404 1 95 . 1 1 15 15 GLU H H 1 8.22 . . 1 . . . . . . . . 3404 1 96 . 1 1 15 15 GLU HA H 1 4.15 . . 1 . . . . . . . . 3404 1 97 . 1 1 15 15 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 3404 1 98 . 1 1 15 15 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 3404 1 99 . 1 1 15 15 GLU HG2 H 1 2.51 . . 2 . . . . . . . . 3404 1 100 . 1 1 15 15 GLU HG3 H 1 2.41 . . 2 . . . . . . . . 3404 1 101 . 1 1 16 16 ALA H H 1 8 . . 1 . . . . . . . . 3404 1 102 . 1 1 16 16 ALA HA H 1 4.23 . . 1 . . . . . . . . 3404 1 103 . 1 1 16 16 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 3404 1 104 . 1 1 16 16 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 3404 1 105 . 1 1 16 16 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 3404 1 106 . 1 1 17 17 GLU H H 1 7.87 . . 1 . . . . . . . . 3404 1 107 . 1 1 17 17 GLU HA H 1 4.2 . . 1 . . . . . . . . 3404 1 108 . 1 1 17 17 GLU HB2 H 1 2.2 . . 1 . . . . . . . . 3404 1 109 . 1 1 17 17 GLU HB3 H 1 2.2 . . 1 . . . . . . . . 3404 1 110 . 1 1 17 17 GLU HG2 H 1 2.53 . . 2 . . . . . . . . 3404 1 111 . 1 1 17 17 GLU HG3 H 1 2.41 . . 2 . . . . . . . . 3404 1 112 . 1 1 18 18 LYS H H 1 7.76 . . 1 . . . . . . . . 3404 1 113 . 1 1 18 18 LYS HA H 1 4.25 . . 1 . . . . . . . . 3404 1 114 . 1 1 18 18 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 3404 1 115 . 1 1 18 18 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 3404 1 116 . 1 1 18 18 LYS HG2 H 1 1.76 . . 1 . . . . . . . . 3404 1 117 . 1 1 18 18 LYS HG3 H 1 1.76 . . 1 . . . . . . . . 3404 1 118 . 1 1 18 18 LYS HD2 H 1 1.63 . . 2 . . . . . . . . 3404 1 119 . 1 1 18 18 LYS HD3 H 1 1.54 . . 2 . . . . . . . . 3404 1 120 . 1 1 18 18 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 3404 1 121 . 1 1 18 18 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 3404 1 stop_ save_