data_25323 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 25323 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'pH-dependent chemical shifts of the ionizable amino acids' 'pH-dependent chemical shifts' . 25323 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 25323 13C6-15N5-ARG . 25323 1 1 25322 ACE-GLY-LYS-GLY-NH2 . 25323 1 1 25321 ACE-GLY-TYR-GLY-NH2 . 25323 1 1 25320 ACE-GLY-CYS-GLY-NH2 . 25323 1 1 25319 ACE-GLY-HIS-GLY-NH2 . 25323 1 1 25318 ACE-GLY-GLU-GLY-NH2 . 25323 1 1 25317 ACE-GLY-ASP-GLY-NH2 . 25323 1 1 25316 ACE-ALA . 25323 1 1 25295 ALA-NH2 . 25323 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25323 _Entry.Title ; pH-dependent random coil 1H, 13C, and 15N chemical shifts of the ionizable amino acids: a guide for protein pKa measurements ; _Entry.Type 'small molecule' _Entry.Version_type original _Entry.Submission_date 2014-10-22 _Entry.Accession_date 2014-10-22 _Entry.Last_release_date 2014-12-09 _Entry.Original_release_date 2014-12-09 _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 Lawrence McIntosh . P. . 25323 2 Gerald Platzer . . . 25323 3 Mark Okon . . . 25323 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID pH_titration 1 25323 pH_param_list 1 25323 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'pKa values' 13 25323 'pH NMR parameter values' 169 25323 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-12-09 2014-11-07 original author . 25323 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25322 ACE-GLY-LYS-GLY-NH2 25323 BMRB 25321 ACE-GLY-TYR-GLY-NH2 25323 BMRB 25320 ACE-GLY-CYS-GLY-NH2 25323 BMRB 25319 ACE-GLY-HIS-GLY-NH2 25323 BMRB 25318 ACE-GLY-GLU-GLY-NH2 25323 BMRB 25317 ACE-GLY-ASP-GLY-NH2 25323 BMRB 25316 ACE-ALA 25323 BMRB 25295 ALA-NH2 25323 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25323 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25239571 _Citation.Full_citation . _Citation.Title 'pH-dependent random coil 1H, 13C, and 15N chemical shifts of the ionizable amino acids: a guide for protein pKa measurements' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 2 _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 109 _Citation.Page_last 129 _Citation.Year 2014 _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 Gerald Platzer . . . 25323 1 2 Mark Okon . . . 25323 1 3 Lawrence McIntosh . P. . 25323 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25323 _Assembly.ID 1 _Assembly.Name '13C6-15N5-ARG compound' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 '13C6-15N5-ARG compound' 1 $entity . . yes native no no . . . 25323 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25323 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '13C6-15N5-ARG compound' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code R _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 'Studied in place of blocked tripeptide, acetyl-Gly-X-Gly-amide; system 7.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 25323 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 . ARG 1 1 25323 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 25323 _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 $entity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25323 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 25323 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25323 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ARG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ARG _Chem_comp.Entry_ID 25323 _Chem_comp.ID ARG _Chem_comp.Provenance PDB _Chem_comp.Name ARGININE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ARG _Chem_comp.PDB_code ARG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code ARG _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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 _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 'OpenEye/OEToolkits V1.4.2' _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 . _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 C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 25323 ARG C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25323 ARG 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 25323 ARG N[C@@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 25323 ARG N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 25323 ARG O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 25323 ARG ODKSFYDXXFIFQN-BYPYZUCNSA-O InChIKey InChI 1.03 25323 ARG 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 amino{[(4S)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 25323 ARG [amino-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25323 ARG 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 . . . . 69.812 . 14.685 . 89.810 . -0.469 1.110 -0.993 1 . 25323 ARG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 70.052 . 14.573 . 91.280 . 0.004 2.294 -1.708 2 . 25323 ARG C C C C . C . . N 0 . . . 1 no no . . . . 71.542 . 14.389 . 91.604 . -0.907 2.521 -2.901 3 . 25323 ARG O O O O . O . . N 0 . . . 1 no no . . . . 72.354 . 14.342 . 90.659 . -1.827 1.789 -3.242 4 . 25323 ARG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 69.227 . 13.419 . 91.854 . 1.475 2.150 -2.127 5 . 25323 ARG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 67.722 . 13.607 . 91.686 . 1.745 1.017 -3.130 6 . 25323 ARG CD CD CD CD . C . . N 0 . . . 1 no no . . . . 66.952 . 12.344 . 92.045 . 3.210 0.954 -3.557 7 . 25323 ARG NE NE NE NE . N . . N 0 . . . 1 no no . . . . 67.307 . 11.224 . 91.178 . 4.071 0.726 -2.421 8 . 25323 ARG CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 66.932 . 9.966 . 91.380 . 5.469 0.624 -2.528 9 . 25323 ARG NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 66.176 . 9.651 . 92.421 . 6.259 0.404 -1.405 10 . 25323 ARG NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 67.344 . 9.015 . 90.554 . 6.078 0.744 -3.773 11 . 25323 ARG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 71.901 . 14.320 . 92.798 . -0.588 3.659 -3.574 12 . 25323 ARG H H H H . H . . N 0 . . . 1 no no . . . . 68.822 . 14.807 . 89.594 . -0.058 0.903 -0.109 13 . 25323 ARG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 70.205 . 13.888 . 89.308 . -1.024 0.452 -1.494 14 . 25323 ARG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 69.728 . 15.528 . 91.756 . -0.103 3.152 -1.034 15 . 25323 ARG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 69.554 . 12.445 . 91.420 . 2.086 1.988 -1.230 16 . 25323 ARG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 69.486 . 13.241 . 92.923 . 1.814 3.099 -2.563 17 . 25323 ARG HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 67.355 . 14.485 . 92.266 . 1.136 1.170 -4.029 18 . 25323 ARG HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 67.468 . 13.958 . 90.658 . 1.447 0.054 -2.698 19 . 25323 ARG HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 67.083 . 12.081 . 93.120 . 3.348 0.133 -4.269 20 . 25323 ARG HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 65.851 . 12.525 . 92.042 . 3.505 1.880 -4.062 21 . 25323 ARG HE HE HE HE . H . . N 0 . . . 1 no no . . . . 68.324 . 11.220 . 91.100 . 3.674 0.627 -1.479 22 . 25323 ARG HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 65.888 . 8.684 . 92.576 . 7.271 0.331 -1.484 23 . 25323 ARG HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 65.339 . 10.234 . 92.397 . 5.858 0.307 -0.476 24 . 25323 ARG HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 67.926 . 9.257 . 89.752 . 5.530 0.906 -4.614 25 . 25323 ARG HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 67.056 . 8.048 . 90.709 . 7.088 0.675 -3.874 26 . 25323 ARG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 72.822 . 14.206 . 92.998 . -1.149 3.855 -4.355 27 . 25323 ARG 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 CA no N 1 . 25323 ARG 2 . SING N H no N 2 . 25323 ARG 3 . SING N H2 no N 3 . 25323 ARG 4 . SING CA C no N 4 . 25323 ARG 5 . SING CA CB no N 5 . 25323 ARG 6 . SING CA HA no N 6 . 25323 ARG 7 . DOUB C O no N 7 . 25323 ARG 8 . SING C OXT no N 8 . 25323 ARG 9 . SING CB CG no N 9 . 25323 ARG 10 . SING CB HB2 no N 10 . 25323 ARG 11 . SING CB HB3 no N 11 . 25323 ARG 12 . SING CG CD no N 12 . 25323 ARG 13 . SING CG HG2 no N 13 . 25323 ARG 14 . SING CG HG3 no N 14 . 25323 ARG 15 . SING CD NE no N 15 . 25323 ARG 16 . SING CD HD2 no N 16 . 25323 ARG 17 . SING CD HD3 no N 17 . 25323 ARG 18 . SING NE CZ no N 18 . 25323 ARG 19 . SING NE HE no N 19 . 25323 ARG 20 . SING CZ NH1 no N 20 . 25323 ARG 21 . DOUB CZ NH2 no N 21 . 25323 ARG 22 . SING NH1 HH11 no N 22 . 25323 ARG 23 . SING NH1 HH12 no N 23 . 25323 ARG 24 . SING NH2 HH21 no N 24 . 25323 ARG 25 . SING NH2 HH22 no N 25 . 25323 ARG 26 . SING OXT HXT no N 26 . 25323 ARG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25323 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 '13C6-15N5-ARG compound' '[U-13C; U-15N]' . . 1 $entity . . 10 . . mM . . . . 25323 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25323 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25323 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 '13C6-15N5-ARG compound' '[U-13C; U-15N]' . . 1 $entity . . 100 . . mM . . . . 25323 2 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25323 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 25323 _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 temperature 298 . K 25323 1 pH 7 7 pH 25323 1 pressure 1 . atm 25323 1 'ionic strength' 50 . mM 25323 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25323 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25323 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25323 1 'data analysis' 25323 1 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 25323 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with TCI CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25323 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with TCI CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25323 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25323 1 2 spectrometer_2 Bruker Avance . 600 . . . 25323 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 25323 _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 '1D 1H-NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25323 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25323 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25323 1 4 'multiple-bond 13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25323 1 5 'multiple-bond 15N HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25323 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 25323 _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 1.0 . . . . . . . . . 25323 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na direct 0.251449530 . . . . . . . . . 25323 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25323 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_titration_list_1 _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pH_titration_list_1 _PH_titration_list.Entry_ID 25323 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $sample_conditions_1 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details ; Additional data: pKa2 delta3 pKa2_err delta3_err 14.873 3.1868 0.2305 0.014011 14.041 3.0003 0.045053 0.0048137 13.714 58.617 0.070586 0.0086495 14.042 35.237 0.073204 0.036543 13.923 28.1 0.02461 0.013069 14.11 44.294 0.032029 0.0099424 13.752 163.47 0.042753 0.11057 13.433 186.07 0.36542 0.042561 13.819 93.243 0.013905 0.171 14.02 91.47 0.027099 0.092388 14.409 33.55 0.28502 0.073046 9.7496 1.5978 0.9542 0.0036761 31.821 4.8486 ? ? ; _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '1D 1H-NMR' . . . 25323 1 2 '2D 1H-15N HSQC' . . . 25323 1 3 '2D 1H-13C HSQC' . . . 25323 1 4 'multiple-bond 13C HMBC' . . . 25323 1 5 'multiple-bond 15N HMBC' . . . 25323 1 stop_ loop_ _PH_titration_software.Software_ID _PH_titration_software.Software_label _PH_titration_software.Method_ID _PH_titration_software.Method_label _PH_titration_software.Entry_ID _PH_titration_software.PH_titration_list_ID 1 $TOPSPIN . . 25323 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 1 1 1 1 1 ARG HA H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 3.2591 0.0018039 3.7665 0.0030444 9.136 0.012794 . . 25323 1 2 1 1 1 1 1 ARG HD2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 3.1845 0.0021834 3.2351 0.0030155 9.2109 0.13347 . . 25323 1 3 1 1 1 1 1 ARG CA C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 58.385 0.0052093 57.159 0.0068239 9.1419 0.012412 . . 25323 1 4 1 1 1 1 1 ARG CB C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 34.38 0.016347 30.298 0.023763 9.1262 0.012686 . . 25323 1 5 1 1 1 1 1 ARG CG C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 27.153 0.0065423 26.545 0.0091482 9.1353 0.033119 . . 25323 1 6 1 1 1 1 1 ARG CD C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 43.772 0.0041788 43.282 0.0060929 9.1522 0.027195 . . 25323 1 7 1 1 1 1 1 ARG CZ C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 159.59 0.011601 158.73 . 9.13 . . . 25323 1 8 1 1 1 1 1 ARG C C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 185.83 0.032154 177.12 0.039028 9.1203 0.010112 . . 25323 1 9 1 1 1 1 1 ARG N N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 71.236 0.089208 71.536 0.17643 8.4727 1.0354 . . 25323 1 10 1 1 1 1 1 ARG NE N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 85.553 0.042712 84.354 0.05886 9.2045 0.1099 . . 25323 1 11 1 1 1 1 1 ARG NH1 N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 33.164 0.022163 40.609 0.035372 9.1222 0.010182 . . 25323 1 12 1 1 1 1 1 ARG HB2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 1.6973 0.18464 1.8959 0.0044483 8.9433 0.47105 . . 25323 1 13 1 1 1 1 1 ARG HG2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 1.6 0.0016097 1.673 0.0019036 9.1114 0.05922 . . 25323 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_parameter_list_1 _PH_param_list.Sf_category pH_param_list _PH_param_list.Sf_framecode pH_parameter_list_1 _PH_param_list.Entry_ID 25323 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pH_titration_list_1 _PH_param_list.Observed_NMR_param 'chemical shift' _PH_param_list.Details . _PH_param_list.Text_data_format . _PH_param_list.Text_data . loop_ _PH_param.ID _PH_param.PH_titr_result_ID _PH_param.PH_val _PH_param.PH_val_err _PH_param.Observed_NMR_param_val _PH_param.Observed_NMR_param_val_err _PH_param.Entry_ID _PH_param.PH_param_list_ID 1 1 7 . 3.762 . 25323 1 2 1 8 . 3.737 . 25323 1 3 1 8.5 . 3.667 . 25323 1 4 1 9 . 3.549 . 25323 1 5 1 9.5 . 3.413 . 25323 1 6 1 10 . 3.329 . 25323 1 7 1 11.2 . 3.263 . 25323 1 8 1 12 . 3.259 . 25323 1 9 1 12.5 . 3.258 . 25323 1 10 1 13 . 3.256 . 25323 1 11 1 13.34 . 3.255 . 25323 1 12 1 13.8 . 3.252 . 25323 1 13 1 14.4 . 3.242 . 25323 1 14 1 15.25 . 3.208 . 25323 1 15 2 7 . 3.235 . 25323 1 16 2 8 . 3.233 . 25323 1 17 2 8.5 . 3.226 . 25323 1 18 2 9 . 3.215 . 25323 1 19 2 9.5 . 3.202 . 25323 1 20 2 10 . 3.193 . 25323 1 21 2 11.2 . 3.188 . 25323 1 22 2 12 . 3.185 . 25323 1 23 2 12.5 . 3.18 . 25323 1 24 2 13 . 3.165 . 25323 1 25 2 13.34 . 3.15 . 25323 1 26 2 13.8 . 3.114 . 25323 1 27 2 14.4 . 3.065 . 25323 1 28 2 15.25 . 3.007 . 25323 1 29 3 7 . 57.174 . 25323 1 30 3 8 . 57.226 . 25323 1 31 3 8.5 . 57.393 . 25323 1 32 3 9 . 57.68 . 25323 1 33 3 9.5 . 58.01 . 25323 1 34 3 10 . 58.22 . 25323 1 35 3 11.2 . 58.38 . 25323 1 36 3 12 . 58.39 . 25323 1 37 3 12.5 . 58.4 . 25323 1 38 3 13 . 58.43 . 25323 1 39 3 13.34 . 58.45 . 25323 1 40 3 13.8 . 58.51 . 25323 1 41 3 14.4 . 58.58 . 25323 1 42 3 15.25 . 58.61 . 25323 1 43 4 7 . 30.342 . 25323 1 44 4 8 . 30.54 . 25323 1 45 4 8.5 . 31.105 . 25323 1 46 4 9 . 32.067 . 25323 1 47 4 9.5 . 33.16 . 25323 1 48 4 10 . 33.845 . 25323 1 49 4 11.2 . 34.35 . 25323 1 50 4 12 . 34.38 . 25323 1 51 4 12.5 . 34.41 . 25323 1 52 4 13 . 34.47 . 25323 1 53 4 13.34 . 34.54 . 25323 1 54 4 13.8 . 34.705 . 25323 1 55 4 14.4 . 34.937 . 25323 1 56 4 15.25 . 35.206 . 25323 1 57 5 7 . 26.553 . 25323 1 58 5 8 . 26.579 . 25323 1 59 5 8.5 . 26.662 . 25323 1 60 5 9 . 26.806 . 25323 1 61 5 9.5 . 26.97 . 25323 1 62 5 10 . 27.07 . 25323 1 63 5 11.2 . 27.14 . 25323 1 64 5 12 . 27.16 . 25323 1 65 5 12.5 . 27.19 . 25323 1 66 5 13 . 27.27 . 25323 1 67 5 13.34 . 27.35 . 25323 1 68 5 13.8 . 27.568 . 25323 1 69 5 14.4 . 27.84 . 25323 1 70 5 15.25 . 28.07 . 25323 1 71 6 7 . 43.287 . 25323 1 72 6 8 . 43.308 . 25323 1 73 6 8.5 . 43.373 . 25323 1 74 6 9 . 43.49 . 25323 1 75 6 9.5 . 43.62 . 25323 1 76 6 10 . 43.7 . 25323 1 77 6 11.2 . 43.765 . 25323 1 78 6 12 . 43.77 . 25323 1 79 6 12.5 . 43.79 . 25323 1 80 6 13 . 43.82 . 25323 1 81 6 13.34 . 43.85 . 25323 1 82 6 13.8 . 43.95 . 25323 1 83 6 14.4 . 44.105 . 25323 1 84 6 15.25 . 44.264 . 25323 1 85 7 7 . 159.59 . 25323 1 86 7 8 . 159.59 . 25323 1 87 7 8.5 . 159.58 . 25323 1 88 7 9 . 159.57 . 25323 1 89 7 9.5 . 159.56 . 25323 1 90 7 10 . 159.57 . 25323 1 91 7 11.2 . 159.58 . 25323 1 92 7 12 . 159.63 . 25323 1 93 7 12.5 . 159.79 . 25323 1 94 7 13 . 160.2 . 25323 1 95 7 13.34 . 160.62 . 25323 1 96 7 13.8 . 161.64 . 25323 1 97 7 14.4 . 162.79 . 25323 1 98 7 15.25 . 163.4 . 25323 1 99 8 7 . 177.22 . 25323 1 100 8 8 . 177.65 . 25323 1 101 8 8.5 . 178.85 . 25323 1 102 8 9 . 180.91 . 25323 1 103 8 9.5 . 183.27 . 25323 1 104 8 10 . 184.72 . 25323 1 105 8 11.2 . 185.8 . 25323 1 106 8 12 . 185.85 . 25323 1 107 8 12.5 . 185.88 . 25323 1 108 8 13 . 185.9 . 25323 1 109 8 13.34 . 185.93 . 25323 1 110 8 13.8 . 186 . 25323 1 111 8 14.4 . 186.04 . 25323 1 112 8 15.25 . 186.08 . 25323 1 113 9 7 . 71.52 . 25323 1 114 9 8 . 71.46 . 25323 1 115 9 8.5 . 71.41 . 25323 1 116 9 9 . 71.3 . 25323 1 117 9 9.5 . 71.21 . 25323 1 118 9 10 . 71.19 . 25323 1 119 9 11.2 . 71.22 . 25323 1 120 9 12 . 71.52 . 25323 1 121 9 13 . 74.47 . 25323 1 122 9 13.34 . 76.62 . 25323 1 123 9 13.8 . 82.06 . 25323 1 124 9 14.4 . 88.41 . 25323 1 125 9 15.25 . 92.61 . 25323 1 126 10 7 . 84.36 . 25323 1 127 10 8 . 84.41 . 25323 1 128 10 8.5 . 84.56 . 25323 1 129 10 9 . 84.84 . 25323 1 130 10 9.5 . 85.15 . 25323 1 131 10 10 . 85.34 . 25323 1 132 10 11.2 . 85.5 . 25323 1 133 10 12 . 85.56 . 25323 1 134 10 12.5 . 85.73 . 25323 1 135 10 13 . 86.16 . 25323 1 136 10 13.34 . 86.62 . 25323 1 137 10 13.8 . 87.85 . 25323 1 138 10 14.4 . 89.56 . 25323 1 139 10 15.25 . 91.22 . 25323 1 140 11 7 . 40.53 . 25323 1 141 11 8 . 40.15 . 25323 1 142 11 8.5 . 39.14 . 25323 1 143 11 9 . 37.37 . 25323 1 144 11 9.5 . 35.36 . 25323 1 145 11 10 . 34.14 . 25323 1 146 11 11.2 . 33.21 . 25323 1 147 11 12 . 33.15 . 25323 1 148 11 12.5 . 33.15 . 25323 1 149 11 13 . 33.17 . 25323 1 150 11 13.34 . 33.19 . 25323 1 151 11 13.8 . 33.24 . 25323 1 152 11 14.4 . 33.36 . 25323 1 153 11 15.25 . 33.5 . 25323 1 154 12 7 . 1.89 . 25323 1 155 12 8 . 1.88 . 25323 1 156 12 8.5 . 1.84 . 25323 1 157 12 9 . 1.77 . 25323 1 158 12 9.5 . 1.7 . 25323 1 159 12 10 . 1.64 . 25323 1 160 12 11.2 . 1.6 . 25323 1 161 12 12 . 1.6 . 25323 1 162 13 7 . 1.67 . 25323 1 163 13 8 . 1.67 . 25323 1 164 13 8.5 . 1.66 . 25323 1 165 13 9 . 1.64 . 25323 1 166 13 9.5 . 1.62 . 25323 1 167 13 10 . 1.61 . 25323 1 168 13 11.2 . 1.6 . 25323 1 169 13 12 . 1.6 . 25323 1 stop_ save_