data_2202 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2202 _Entry.Title ; 1H and 15N NMR Characterization of Free and Bound States of an Amphiphilic Peptide Interacting with Calmodulin ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _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 Benedicte Precheur . . . 2202 2 Helene Munier . . . 2202 3 Joel Mispelter . . . 2202 4 Octavian Barzu . . . 2202 5 Constantin Craescu . T. . 2202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 171 2202 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 . . . 2008-07-10 . revision BMRB 'Updating non-standard residure' 2202 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2202 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2202 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2202 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2202 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2202 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Precheur, Benedicte, Munier, Helene, Mispelter, Joel, Barzu, Octavian, Craescu, Constantin T., "1H and 15N NMR Characterization of Free and Bound States of an Amphiphilic Peptide Interacting with Calmodulin," Biochemistry 31 (1), 229-236 (1992). ; _Citation.Title ; 1H and 15N NMR Characterization of Free and Bound States of an Amphiphilic Peptide Interacting with Calmodulin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 1 _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 229 _Citation.Page_last 236 _Citation.Year 1992 _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 Benedicte Precheur . . . 2202 1 2 Helene Munier . . . 2202 1 3 Joel Mispelter . . . 2202 1 4 Octavian Barzu . . . 2202 1 5 Constantin Craescu . T. . 2202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_amphiphilic_alpha-helix_peptide_Baa17 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_amphiphilic_alpha-helix_peptide_Baa17 _Assembly.Entry_ID 2202 _Assembly.ID 1 _Assembly.Name 'amphiphilic alpha-helix peptide Baa17' _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 . _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 'amphiphilic alpha-helix peptide Baa17' 1 $amphiphilic_alpha-helix_peptide_Baa17 . . . . . . . . . 2202 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'amphiphilic alpha-helix peptide Baa17' system 2202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_amphiphilic_alpha-helix_peptide_Baa17 _Entity.Sf_category entity _Entity.Sf_framecode amphiphilic_alpha-helix_peptide_Baa17 _Entity.Entry_ID 2202 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'amphiphilic alpha-helix peptide Baa17' _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 XLKWKKLLKLLKKLLKLX _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2007-10-08 _Entity.DB_query_revised_last_date 2007-10-08 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'amphiphilic alpha-helix peptide Baa17' common 2202 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 . ACE . 2202 1 2 . LEU . 2202 1 3 . LYS . 2202 1 4 . TRP . 2202 1 5 . LYS . 2202 1 6 . LYS . 2202 1 7 . LEU . 2202 1 8 . LEU . 2202 1 9 . LYS . 2202 1 10 . LEU . 2202 1 11 . LEU . 2202 1 12 . LYS . 2202 1 13 . LYS . 2202 1 14 . LEU . 2202 1 15 . LEU . 2202 1 16 . LYS . 2202 1 17 . LEU . 2202 1 18 . GM1 . 2202 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 . ACE 1 1 2202 1 . LEU 2 2 2202 1 . LYS 3 3 2202 1 . TRP 4 4 2202 1 . LYS 5 5 2202 1 . LYS 6 6 2202 1 . LEU 7 7 2202 1 . LEU 8 8 2202 1 . LYS 9 9 2202 1 . LEU 10 10 2202 1 . LEU 11 11 2202 1 . LYS 12 12 2202 1 . LYS 13 13 2202 1 . LEU 14 14 2202 1 . LEU 15 15 2202 1 . LYS 16 16 2202 1 . LEU 17 17 2202 1 . GM1 18 18 2202 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 2202 _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 $amphiphilic_alpha-helix_peptide_Baa17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2202 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 2202 _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 $amphiphilic_alpha-helix_peptide_Baa17 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2202 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 2202 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 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 SMILES CACTVS 3.341 2202 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 2202 ACE CC=O SMILES_CANONICAL CACTVS 3.341 2202 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2202 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 2202 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 2202 ACE O=CC SMILES ACDLabs 10.04 2202 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 2202 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2202 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 2202 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 2202 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 2202 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 2202 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 2202 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 2202 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 2202 ACE 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 . DOUB C O no N 1 . 2202 ACE 2 . SING C CH3 no N 2 . 2202 ACE 3 . SING C H no N 3 . 2202 ACE 4 . SING CH3 H1 no N 4 . 2202 ACE 5 . SING CH3 H2 no N 5 . 2202 ACE 6 . SING CH3 H3 no N 6 . 2202 ACE stop_ save_ save_chem_comp_GM1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GM1 _Chem_comp.Entry_ID 2202 _Chem_comp.ID GM1 _Chem_comp.Provenance PDB _Chem_comp.Name AMINOMETHYLAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GM1 _Chem_comp.PDB_code GM1 _Chem_comp.Ambiguous_flag no _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 GM1 _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 5 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5) _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 GLYCINAMID _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H6 N2 O' _Chem_comp.Formula_weight 74.082 _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 1JAO _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 BEBCJVAWIBVWNZ-UHFFFAOYSA-N InChIKey InChI 1.03 2202 GM1 C(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 2202 GM1 C(C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2202 GM1 InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5) InChI InChI 1.03 2202 GM1 NCC(N)=O SMILES CACTVS 3.341 2202 GM1 NCC(N)=O SMILES_CANONICAL CACTVS 3.341 2202 GM1 O=C(N)CN SMILES ACDLabs 10.04 2202 GM1 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-aminoethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2202 GM1 glycinamide 'SYSTEMATIC NAME' ACDLabs 10.04 2202 GM1 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 32.172 . 58.343 . 45.357 . -0.040 -0.005 -0.518 1 . 2202 GM1 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 32.163 . 57.038 . 45.644 . 0.556 0.018 -1.726 2 . 2202 GM1 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 32.781 . 58.798 . 44.383 . -1.251 -0.021 -0.440 3 . 2202 GM1 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 30.950 . 59.092 . 45.827 . 0.795 -0.012 0.735 4 . 2202 GM1 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 30.888 . 59.478 . 47.217 . -0.085 -0.039 1.911 5 . 2202 GM1 HN11 HN11 HN11 1HN1 . H . . N 0 . . . 0 no no . . . . 31.389 . 56.631 . 46.151 . 0.018 0.022 -2.533 6 . 2202 GM1 HN12 HN12 HN12 2HN1 . H . . N 0 . . . 0 no no . . . . 32.968 . 56.545 . 45.298 . 1.524 0.030 -1.788 7 . 2202 GM1 H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 30.806 . 59.995 . 45.189 . 1.413 0.884 0.765 8 . 2202 GM1 H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 30.038 . 58.504 . 45.569 . 1.435 -0.894 0.740 9 . 2202 GM1 HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 31.177 . 60.375 . 47.487 . 0.514 -0.042 2.722 10 . 2202 GM1 HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 31.722 . 60.015 . 47.452 . -0.581 0.839 1.921 11 . 2202 GM1 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 C1 N1 no N 1 . 2202 GM1 2 . DOUB C1 O1 no N 2 . 2202 GM1 3 . SING C1 C2 no N 3 . 2202 GM1 4 . SING N1 HN11 no N 4 . 2202 GM1 5 . SING N1 HN12 no N 5 . 2202 GM1 6 . SING C2 N2 no N 6 . 2202 GM1 7 . SING C2 H21 no N 7 . 2202 GM1 8 . SING C2 H22 no N 8 . 2202 GM1 9 . SING N2 HN21 no N 9 . 2202 GM1 10 . SING N2 HN22 no N 10 . 2202 GM1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2202 _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 2202 _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 6.3 . n/a 2202 1 temperature 298 . K 2202 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 2202 _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 2202 _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' . . 2202 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 2202 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2202 1 stop_ 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 2202 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2202 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 2202 _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 . 2202 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 8.22 . . 1 . . . . . . . . 2202 1 2 . 1 1 2 2 LEU HA H 1 4.1 . . 1 . . . . . . . . 2202 1 3 . 1 1 2 2 LEU HB2 H 1 1.5 . . 1 . . . . . . . . 2202 1 4 . 1 1 2 2 LEU HB3 H 1 1.5 . . 1 . . . . . . . . 2202 1 5 . 1 1 2 2 LEU HG H 1 1.37 . . 1 . . . . . . . . 2202 1 6 . 1 1 2 2 LEU HD11 H 1 .76 . . 2 . . . . . . . . 2202 1 7 . 1 1 2 2 LEU HD12 H 1 .76 . . 2 . . . . . . . . 2202 1 8 . 1 1 2 2 LEU HD13 H 1 .76 . . 2 . . . . . . . . 2202 1 9 . 1 1 2 2 LEU HD21 H 1 .82 . . 2 . . . . . . . . 2202 1 10 . 1 1 2 2 LEU HD22 H 1 .82 . . 2 . . . . . . . . 2202 1 11 . 1 1 2 2 LEU HD23 H 1 .82 . . 2 . . . . . . . . 2202 1 12 . 1 1 3 3 LYS H H 1 8.33 . . 1 . . . . . . . . 2202 1 13 . 1 1 3 3 LYS HA H 1 4.12 . . 1 . . . . . . . . 2202 1 14 . 1 1 3 3 LYS HB2 H 1 1.61 . . 1 . . . . . . . . 2202 1 15 . 1 1 3 3 LYS HB3 H 1 1.61 . . 1 . . . . . . . . 2202 1 16 . 1 1 3 3 LYS HG2 H 1 1.12 . . 2 . . . . . . . . 2202 1 17 . 1 1 3 3 LYS HG3 H 1 1.17 . . 2 . . . . . . . . 2202 1 18 . 1 1 3 3 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 2202 1 19 . 1 1 3 3 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 2202 1 20 . 1 1 3 3 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 2202 1 21 . 1 1 3 3 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 2202 1 22 . 1 1 4 4 TRP H H 1 7.9 . . 1 . . . . . . . . 2202 1 23 . 1 1 4 4 TRP HA H 1 4.3 . . 1 . . . . . . . . 2202 1 24 . 1 1 4 4 TRP HB2 H 1 3.19 . . 1 . . . . . . . . 2202 1 25 . 1 1 4 4 TRP HB3 H 1 3.19 . . 1 . . . . . . . . 2202 1 26 . 1 1 4 4 TRP HD1 H 1 7.23 . . 1 . . . . . . . . 2202 1 27 . 1 1 4 4 TRP HE1 H 1 10.24 . . 1 . . . . . . . . 2202 1 28 . 1 1 4 4 TRP HE3 H 1 7.3 . . 1 . . . . . . . . 2202 1 29 . 1 1 4 4 TRP HZ2 H 1 7.33 . . 1 . . . . . . . . 2202 1 30 . 1 1 4 4 TRP HZ3 H 1 6.75 . . 1 . . . . . . . . 2202 1 31 . 1 1 4 4 TRP HH2 H 1 6.94 . . 1 . . . . . . . . 2202 1 32 . 1 1 5 5 LYS H H 1 7.95 . . 1 . . . . . . . . 2202 1 33 . 1 1 5 5 LYS HA H 1 3.76 . . 1 . . . . . . . . 2202 1 34 . 1 1 5 5 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 35 . 1 1 5 5 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 36 . 1 1 5 5 LYS HG2 H 1 1.2 . . 2 . . . . . . . . 2202 1 37 . 1 1 5 5 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 2202 1 38 . 1 1 5 5 LYS HD2 H 1 1.6 . . 1 . . . . . . . . 2202 1 39 . 1 1 5 5 LYS HD3 H 1 1.6 . . 1 . . . . . . . . 2202 1 40 . 1 1 5 5 LYS HE2 H 1 2.9 . . 1 . . . . . . . . 2202 1 41 . 1 1 5 5 LYS HE3 H 1 2.9 . . 1 . . . . . . . . 2202 1 42 . 1 1 6 6 LYS H H 1 7.63 . . 1 . . . . . . . . 2202 1 43 . 1 1 6 6 LYS HA H 1 3.92 . . 1 . . . . . . . . 2202 1 44 . 1 1 6 6 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 2202 1 45 . 1 1 6 6 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 2202 1 46 . 1 1 6 6 LYS HG2 H 1 1.3 . . 2 . . . . . . . . 2202 1 47 . 1 1 6 6 LYS HG3 H 1 1.47 . . 2 . . . . . . . . 2202 1 48 . 1 1 6 6 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 2202 1 49 . 1 1 6 6 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 2202 1 50 . 1 1 6 6 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 2202 1 51 . 1 1 6 6 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 2202 1 52 . 1 1 7 7 LEU H H 1 7.77 . . 1 . . . . . . . . 2202 1 53 . 1 1 7 7 LEU HA H 1 3.93 . . 1 . . . . . . . . 2202 1 54 . 1 1 7 7 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 55 . 1 1 7 7 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 56 . 1 1 7 7 LEU HG H 1 1.52 . . 1 . . . . . . . . 2202 1 57 . 1 1 7 7 LEU HD11 H 1 .7 . . 2 . . . . . . . . 2202 1 58 . 1 1 7 7 LEU HD12 H 1 .7 . . 2 . . . . . . . . 2202 1 59 . 1 1 7 7 LEU HD13 H 1 .7 . . 2 . . . . . . . . 2202 1 60 . 1 1 7 7 LEU HD21 H 1 .77 . . 2 . . . . . . . . 2202 1 61 . 1 1 7 7 LEU HD22 H 1 .77 . . 2 . . . . . . . . 2202 1 62 . 1 1 7 7 LEU HD23 H 1 .77 . . 2 . . . . . . . . 2202 1 63 . 1 1 8 8 LEU H H 1 8.19 . . 1 . . . . . . . . 2202 1 64 . 1 1 8 8 LEU HA H 1 3.77 . . 1 . . . . . . . . 2202 1 65 . 1 1 8 8 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 2202 1 66 . 1 1 8 8 LEU HB3 H 1 1.55 . . 1 . . . . . . . . 2202 1 67 . 1 1 8 8 LEU HG H 1 1.51 . . 1 . . . . . . . . 2202 1 68 . 1 1 8 8 LEU HD11 H 1 .72 . . 2 . . . . . . . . 2202 1 69 . 1 1 8 8 LEU HD12 H 1 .72 . . 2 . . . . . . . . 2202 1 70 . 1 1 8 8 LEU HD13 H 1 .72 . . 2 . . . . . . . . 2202 1 71 . 1 1 8 8 LEU HD21 H 1 .76 . . 2 . . . . . . . . 2202 1 72 . 1 1 8 8 LEU HD22 H 1 .76 . . 2 . . . . . . . . 2202 1 73 . 1 1 8 8 LEU HD23 H 1 .76 . . 2 . . . . . . . . 2202 1 74 . 1 1 9 9 LYS H H 1 7.55 . . 1 . . . . . . . . 2202 1 75 . 1 1 9 9 LYS HA H 1 3.81 . . 1 . . . . . . . . 2202 1 76 . 1 1 9 9 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 2202 1 77 . 1 1 9 9 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 2202 1 78 . 1 1 9 9 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 2202 1 79 . 1 1 9 9 LYS HG3 H 1 1.51 . . 2 . . . . . . . . 2202 1 80 . 1 1 9 9 LYS HD2 H 1 1.6 . . 1 . . . . . . . . 2202 1 81 . 1 1 9 9 LYS HD3 H 1 1.6 . . 1 . . . . . . . . 2202 1 82 . 1 1 9 9 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 2202 1 83 . 1 1 9 9 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 2202 1 84 . 1 1 10 10 LEU H H 1 7.64 . . 1 . . . . . . . . 2202 1 85 . 1 1 10 10 LEU HA H 1 4.02 . . 1 . . . . . . . . 2202 1 86 . 1 1 10 10 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 87 . 1 1 10 10 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 88 . 1 1 10 10 LEU HG H 1 1.6 . . 1 . . . . . . . . 2202 1 89 . 1 1 10 10 LEU HD11 H 1 .78 . . 2 . . . . . . . . 2202 1 90 . 1 1 10 10 LEU HD12 H 1 .78 . . 2 . . . . . . . . 2202 1 91 . 1 1 10 10 LEU HD13 H 1 .78 . . 2 . . . . . . . . 2202 1 92 . 1 1 10 10 LEU HD21 H 1 .82 . . 2 . . . . . . . . 2202 1 93 . 1 1 10 10 LEU HD22 H 1 .82 . . 2 . . . . . . . . 2202 1 94 . 1 1 10 10 LEU HD23 H 1 .82 . . 2 . . . . . . . . 2202 1 95 . 1 1 11 11 LEU H H 1 8.44 . . 1 . . . . . . . . 2202 1 96 . 1 1 11 11 LEU HA H 1 3.83 . . 1 . . . . . . . . 2202 1 97 . 1 1 11 11 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 2202 1 98 . 1 1 11 11 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 2202 1 99 . 1 1 11 11 LEU HG H 1 1.39 . . 1 . . . . . . . . 2202 1 100 . 1 1 11 11 LEU HD11 H 1 .71 . . 2 . . . . . . . . 2202 1 101 . 1 1 11 11 LEU HD12 H 1 .71 . . 2 . . . . . . . . 2202 1 102 . 1 1 11 11 LEU HD13 H 1 .71 . . 2 . . . . . . . . 2202 1 103 . 1 1 11 11 LEU HD21 H 1 .74 . . 2 . . . . . . . . 2202 1 104 . 1 1 11 11 LEU HD22 H 1 .74 . . 2 . . . . . . . . 2202 1 105 . 1 1 11 11 LEU HD23 H 1 .74 . . 2 . . . . . . . . 2202 1 106 . 1 1 12 12 LYS H H 1 8.16 . . 1 . . . . . . . . 2202 1 107 . 1 1 12 12 LYS HA H 1 3.68 . . 1 . . . . . . . . 2202 1 108 . 1 1 12 12 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 2202 1 109 . 1 1 12 12 LYS HB3 H 1 1.67 . . 2 . . . . . . . . 2202 1 110 . 1 1 12 12 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 2202 1 111 . 1 1 12 12 LYS HG3 H 1 1.09 . . 2 . . . . . . . . 2202 1 112 . 1 1 12 12 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 2202 1 113 . 1 1 12 12 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 2202 1 114 . 1 1 12 12 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 2202 1 115 . 1 1 12 12 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 2202 1 116 . 1 1 13 13 LYS H H 1 7.47 . . 1 . . . . . . . . 2202 1 117 . 1 1 13 13 LYS HA H 1 4.01 . . 1 . . . . . . . . 2202 1 118 . 1 1 13 13 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 2202 1 119 . 1 1 13 13 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 2202 1 120 . 1 1 13 13 LYS HG2 H 1 1.5 . . 2 . . . . . . . . 2202 1 121 . 1 1 13 13 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 2202 1 122 . 1 1 13 13 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 2202 1 123 . 1 1 13 13 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 2202 1 124 . 1 1 13 13 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 2202 1 125 . 1 1 13 13 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 2202 1 126 . 1 1 14 14 LEU H H 1 8.16 . . 1 . . . . . . . . 2202 1 127 . 1 1 14 14 LEU HA H 1 3.99 . . 1 . . . . . . . . 2202 1 128 . 1 1 14 14 LEU HB2 H 1 1.7 . . 1 . . . . . . . . 2202 1 129 . 1 1 14 14 LEU HB3 H 1 1.7 . . 1 . . . . . . . . 2202 1 130 . 1 1 14 14 LEU HG H 1 1.47 . . 1 . . . . . . . . 2202 1 131 . 1 1 14 14 LEU HD11 H 1 .7 . . 2 . . . . . . . . 2202 1 132 . 1 1 14 14 LEU HD12 H 1 .7 . . 2 . . . . . . . . 2202 1 133 . 1 1 14 14 LEU HD13 H 1 .7 . . 2 . . . . . . . . 2202 1 134 . 1 1 14 14 LEU HD21 H 1 .73 . . 2 . . . . . . . . 2202 1 135 . 1 1 14 14 LEU HD22 H 1 .73 . . 2 . . . . . . . . 2202 1 136 . 1 1 14 14 LEU HD23 H 1 .73 . . 2 . . . . . . . . 2202 1 137 . 1 1 15 15 LEU H H 1 7.89 . . 1 . . . . . . . . 2202 1 138 . 1 1 15 15 LEU HA H 1 4.11 . . 1 . . . . . . . . 2202 1 139 . 1 1 15 15 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 2202 1 140 . 1 1 15 15 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 2202 1 141 . 1 1 15 15 LEU HG H 1 1.68 . . 1 . . . . . . . . 2202 1 142 . 1 1 15 15 LEU HD11 H 1 .69 . . 2 . . . . . . . . 2202 1 143 . 1 1 15 15 LEU HD12 H 1 .69 . . 2 . . . . . . . . 2202 1 144 . 1 1 15 15 LEU HD13 H 1 .69 . . 2 . . . . . . . . 2202 1 145 . 1 1 15 15 LEU HD21 H 1 .74 . . 2 . . . . . . . . 2202 1 146 . 1 1 15 15 LEU HD22 H 1 .74 . . 2 . . . . . . . . 2202 1 147 . 1 1 15 15 LEU HD23 H 1 .74 . . 2 . . . . . . . . 2202 1 148 . 1 1 16 16 LYS H H 1 7.53 . . 1 . . . . . . . . 2202 1 149 . 1 1 16 16 LYS HA H 1 4.07 . . 1 . . . . . . . . 2202 1 150 . 1 1 16 16 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 2202 1 151 . 1 1 16 16 LYS HB3 H 1 1.87 . . 1 . . . . . . . . 2202 1 152 . 1 1 16 16 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 2202 1 153 . 1 1 16 16 LYS HG3 H 1 1.35 . . 2 . . . . . . . . 2202 1 154 . 1 1 16 16 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 2202 1 155 . 1 1 16 16 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 2202 1 156 . 1 1 16 16 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 2202 1 157 . 1 1 16 16 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 2202 1 158 . 1 1 17 17 LEU H H 1 7.89 . . 1 . . . . . . . . 2202 1 159 . 1 1 17 17 LEU HA H 1 3.68 . . 1 . . . . . . . . 2202 1 160 . 1 1 17 17 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 2202 1 161 . 1 1 17 17 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 2202 1 162 . 1 1 17 17 LEU HG H 1 1.58 . . 1 . . . . . . . . 2202 1 163 . 1 1 17 17 LEU HD11 H 1 .76 . . 2 . . . . . . . . 2202 1 164 . 1 1 17 17 LEU HD12 H 1 .76 . . 2 . . . . . . . . 2202 1 165 . 1 1 17 17 LEU HD13 H 1 .76 . . 2 . . . . . . . . 2202 1 166 . 1 1 17 17 LEU HD21 H 1 .69 . . 2 . . . . . . . . 2202 1 167 . 1 1 17 17 LEU HD22 H 1 .69 . . 2 . . . . . . . . 2202 1 168 . 1 1 17 17 LEU HD23 H 1 .69 . . 2 . . . . . . . . 2202 1 169 . 1 1 18 18 GM1 HN11 H 1 7.77 . . 1 . . . . . . . . 2202 1 170 . 1 1 18 18 GM1 H21 H 1 3.62 . . 2 . . . . . . . . 2202 1 171 . 1 1 18 18 GM1 H22 H 1 3.69 . . 2 . . . . . . . . 2202 1 stop_ save_