data_4050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4050 _Entry.Title ; 1H, 13C, 15N Chemical Shift Assignments for Reduced Clostridium Pasteurianum Rubredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1997-08-01 _Entry.Accession_date 1997-08-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Andrew Prantner . M. . 4050 2 Brian Volkman . F. . 4050 3 Steven Wilkens . J. . 4050 4 Bin Xia . . . 4050 5 John Markley . L. . 4050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 4050 '15N chemical shifts' 41 4050 '1H chemical shifts' 235 4050 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 4 . . 1997-11-03 . revision BMRB 'Author names revised' 4050 3 . . 1997-11-19 . correction author 'citation corrected' 4050 2 . . 1998-02-24 . correction author 'citation corrected' 4050 1 . . 1999-08-15 . reformat BMRB 'format updated to NMR-STAR version 2.1' 4050 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4050 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98121548 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Prantner, A. M., Volkman, B. F., Wilkens, S. J., Xia, B., and Markley, J. L., "Assignment of 1H, 13C, 15N Signals of Reduced Clostridium Pasteurianum Rubredoxin: Oxidation State-Dependent Changes in Chemical Shifts and Relaxation Rates," J. Biomol. NMR 10, 411-412 (1997). ; _Citation.Title ; Assignment of 1H, 13C, 15N Signals of Reduced Clostridium Pasteurianum Rubredoxin: Oxidation State-Dependent Changes in Chemical Shifts and Relaxation Rates ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 10 _Citation.Journal_issue . _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 411 _Citation.Page_last 412 _Citation.Year 1997 _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 Andrew Prantner . M. . 4050 1 2 Brian Volkman . F. . 4050 1 3 Steven Wilkens . J. . 4050 1 4 Bin Xia . . . 4050 1 5 John Markley . L. . 4050 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4050 1 'Nuclear Magnetic Resonance' 4050 1 'Rubredoxin reduced' 4050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Rubredoxin-red _Assembly.Sf_category assembly _Assembly.Sf_framecode Rubredoxin-red _Assembly.Entry_ID 4050 _Assembly.ID 1 _Assembly.Name Rubredoxin _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 yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4050 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 rubredoxin 1 $Rdx . . . native . . . . . 4050 1 2 Fe(II) 2 $FE2 . . . native . . . . . 4050 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 iron-sulfur single . 1 . 1 CYS 6 6 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4050 1 2 iron-sulfur single . 1 . 1 CYS 9 9 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4050 1 3 iron-sulfur single . 1 . 1 CYS 39 39 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4050 1 4 iron-sulfur single . 1 . 1 CYS 42 42 SG . 2 . 2 FE2 1 1 FE . . . . . . . . . . 4050 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Rdx abbreviation 4050 1 Rubredoxin system 4050 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Rubredoxin is a component of the electron transport system and its function is undetermined ; 4050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rdx _Entity.Sf_category entity _Entity.Sf_framecode Rdx _Entity.Entry_ID 4050 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'rubredoxin 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 ; MKKYTCTVCGYIYNPEDGDP DNGVNPGTDFKDIPDDWVCP LCGVGKDQFEEVEE ; _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 54 _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 6040 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4051 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 2 no BMRB 4066 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 3 no BMRB 4137 . rubredoxin . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 4 no BMRB 4182 . "reduced rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 5 no BMRB 4319 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 6 no BMRB 4320 . "rubredoxin peptide" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 7 no PDB 1B13 . "Clostridium Pasteurianum Rubredoxin G10a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4050 1 8 no PDB 1B2J . "Clostridium Pasteurianum Rubredoxin G43a Mutant" . . . . . 100.00 54 98.15 98.15 2.01e-29 . . . . 4050 1 9 no PDB 1BE7 . "Clostridium Pasteurianum Rubredoxin C42s Mutant" . . . . . 100.00 54 98.15 98.15 4.89e-29 . . . . 4050 1 10 no PDB 1BFY . "Solution Structure Of Reduced Clostridium Pasteurianum Rubredoxin, Nmr, 20 Structures" . . . . . 98.15 54 100.00 100.00 7.15e-29 . . . . 4050 1 11 no PDB 1C09 . "Rubredoxin V44a Cp" . . . . . 100.00 54 98.15 98.15 1.62e-29 . . . . 4050 1 12 no PDB 1FHH . "X-Ray Crystal Structure Of Oxidized Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 13 no PDB 1FHM . "X-Ray Crystal Structure Of Reduced Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 14 no PDB 1IRN . "Rubredoxin (zn-substituted) At 1.2 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 15 no PDB 1IRO . "Rubredoxin (Oxidized, Fe(Iii)) At 1.1 Angstroms Resolution" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 16 no PDB 1R0F . "Gallium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 17 no PDB 1R0G . "Mercury-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 18 no PDB 1R0H . "Cobalt-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 19 no PDB 1R0I . "Cadmium-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 20 no PDB 1R0J . "Nickel-Substituted Rubredoxin" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 21 no PDB 1SMM . "Crystal Structure Of Cp Rd L41a Mutant In Oxidized State" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4050 1 22 no PDB 1SMU . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 1 (Drop-Reduced)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4050 1 23 no PDB 1SMW . "Crystal Structure Of Cp Rd L41a Mutant In Reduced State 2 (Soaked)" . . . . . 100.00 54 98.15 98.15 3.38e-29 . . . . 4050 1 24 no PDB 1T9O . "Crystal Structure Of V44g Cp Rubredoxin" . . . . . 100.00 54 98.15 98.15 8.42e-29 . . . . 4050 1 25 no PDB 1T9Q . "Crystal Structure Of V44l Cp Rubredoxin" . . . . . 100.00 54 98.15 100.00 1.33e-29 . . . . 4050 1 26 no PDB 4MBS . "Crystal Structure Of The Ccr5 Chemokine Receptor" . . . . . 100.00 414 100.00 100.00 3.47e-35 . . . . 4050 1 27 no PDB 4XNV . "The Human P2y1 Receptor In Complex With Bptu" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4050 1 28 no PDB 4XNW . "The Human P2y1 Receptor In Complex With Mrs2500" . . . . . 100.00 421 100.00 100.00 4.74e-35 . . . . 4050 1 29 no GB AAA23279 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 30 no GB AJA49845 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 31 no GB AJA53833 . "rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 32 no GB ELP57804 . "Rubredoxin [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 33 no GB KER11884 . "Rubredoxin domain containing protein [Clostridium pasteurianum DSM 525 = ATCC 6013]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 34 no REF WP_003447684 . "rubredoxin [Clostridium pasteurianum]" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 35 no SP P00268 . "RecName: Full=Rubredoxin; Short=Rd" . . . . . 100.00 54 100.00 100.00 6.65e-30 . . . . 4050 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Rdx abbreviation 4050 1 'rubredoxin peptide' common 4050 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 . MET . 4050 1 2 . LYS . 4050 1 3 . LYS . 4050 1 4 . TYR . 4050 1 5 . THR . 4050 1 6 . CYS . 4050 1 7 . THR . 4050 1 8 . VAL . 4050 1 9 . CYS . 4050 1 10 . GLY . 4050 1 11 . TYR . 4050 1 12 . ILE . 4050 1 13 . TYR . 4050 1 14 . ASN . 4050 1 15 . PRO . 4050 1 16 . GLU . 4050 1 17 . ASP . 4050 1 18 . GLY . 4050 1 19 . ASP . 4050 1 20 . PRO . 4050 1 21 . ASP . 4050 1 22 . ASN . 4050 1 23 . GLY . 4050 1 24 . VAL . 4050 1 25 . ASN . 4050 1 26 . PRO . 4050 1 27 . GLY . 4050 1 28 . THR . 4050 1 29 . ASP . 4050 1 30 . PHE . 4050 1 31 . LYS . 4050 1 32 . ASP . 4050 1 33 . ILE . 4050 1 34 . PRO . 4050 1 35 . ASP . 4050 1 36 . ASP . 4050 1 37 . TRP . 4050 1 38 . VAL . 4050 1 39 . CYS . 4050 1 40 . PRO . 4050 1 41 . LEU . 4050 1 42 . CYS . 4050 1 43 . GLY . 4050 1 44 . VAL . 4050 1 45 . GLY . 4050 1 46 . LYS . 4050 1 47 . ASP . 4050 1 48 . GLN . 4050 1 49 . PHE . 4050 1 50 . GLU . 4050 1 51 . GLU . 4050 1 52 . VAL . 4050 1 53 . GLU . 4050 1 54 . GLU . 4050 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 . MET 1 1 4050 1 . LYS 2 2 4050 1 . LYS 3 3 4050 1 . TYR 4 4 4050 1 . THR 5 5 4050 1 . CYS 6 6 4050 1 . THR 7 7 4050 1 . VAL 8 8 4050 1 . CYS 9 9 4050 1 . GLY 10 10 4050 1 . TYR 11 11 4050 1 . ILE 12 12 4050 1 . TYR 13 13 4050 1 . ASN 14 14 4050 1 . PRO 15 15 4050 1 . GLU 16 16 4050 1 . ASP 17 17 4050 1 . GLY 18 18 4050 1 . ASP 19 19 4050 1 . PRO 20 20 4050 1 . ASP 21 21 4050 1 . ASN 22 22 4050 1 . GLY 23 23 4050 1 . VAL 24 24 4050 1 . ASN 25 25 4050 1 . PRO 26 26 4050 1 . GLY 27 27 4050 1 . THR 28 28 4050 1 . ASP 29 29 4050 1 . PHE 30 30 4050 1 . LYS 31 31 4050 1 . ASP 32 32 4050 1 . ILE 33 33 4050 1 . PRO 34 34 4050 1 . ASP 35 35 4050 1 . ASP 36 36 4050 1 . TRP 37 37 4050 1 . VAL 38 38 4050 1 . CYS 39 39 4050 1 . PRO 40 40 4050 1 . LEU 41 41 4050 1 . CYS 42 42 4050 1 . GLY 43 43 4050 1 . VAL 44 44 4050 1 . GLY 45 45 4050 1 . LYS 46 46 4050 1 . ASP 47 47 4050 1 . GLN 48 48 4050 1 . PHE 49 49 4050 1 . GLU 50 50 4050 1 . GLU 51 51 4050 1 . VAL 52 52 4050 1 . GLU 53 53 4050 1 . GLU 54 54 4050 1 stop_ save_ save_FE2 _Entity.Sf_category entity _Entity.Sf_framecode FE2 _Entity.Entry_ID 4050 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FE2 _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 . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FE2 _Entity.Nonpolymer_comp_label $chem_comp_FE2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_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 . FE2 . 4050 2 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 4050 _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 $Rdx . 1501 organism . 'Clostridium pasteurianum' 'C. pasteurianum' . . Eubacteria Monera Clostridium pasteurianum . . . . . . . . . . . . . . . . . . . . . 4050 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 4050 _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 $Rdx . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . plasmid . . pET3a . . . . . . 4050 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FE2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE2 _Chem_comp.Entry_ID 4050 _Chem_comp.ID FE2 _Chem_comp.Provenance . _Chem_comp.Name 'FE (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FE2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FE2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Fe _Chem_comp.Formula_weight 55.845 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 11 10:21:09 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CWYNVVGOOAEACU-UHFFFAOYSA-N InChIKey InChI 1.03 4050 FE2 [Fe++] SMILES CACTVS 3.341 4050 FE2 [Fe++] SMILES_CANONICAL CACTVS 3.341 4050 FE2 [Fe+2] SMILES ACDLabs 10.04 4050 FE2 [Fe+2] SMILES 'OpenEye OEToolkits' 1.5.0 4050 FE2 [Fe+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4050 FE2 InChI=1S/Fe/q+2 InChI InChI 1.03 4050 FE2 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 iron(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4050 FE2 'iron(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4050 FE2 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 FE . FE . . FE . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4050 FE2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4050 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Rubredoxin . 1 $Rubredoxin-red . . . . . 4 6 mM . . . . 4050 1 2 'Phosphate buffer' . . . . . . . . 50 . mM . . . . 4050 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4050 _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 6.0 0.2 na 4050 1 temperature 298 1 K 4050 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 4050 _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 4050 _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' . . 4050 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 4050 _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_conditions_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4050 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4050 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4050 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4050 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4050 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4050 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 MET HA H 1 4.17 0.015 . 1 . . . . . . . . 4050 1 2 . 1 1 1 1 MET HB2 H 1 2.05 0.015 . 2 . . . . . . . . 4050 1 3 . 1 1 1 1 MET HB3 H 1 2.31 0.015 . 2 . . . . . . . . 4050 1 4 . 1 1 1 1 MET HG2 H 1 2.64 0.015 . 2 . . . . . . . . 4050 1 5 . 1 1 1 1 MET HG3 H 1 2.75 0.015 . 2 . . . . . . . . 4050 1 6 . 1 1 1 1 MET C C 13 172.52 0.15 . 1 . . . . . . . . 4050 1 7 . 1 1 1 1 MET CA C 13 55.74 0.15 . 1 . . . . . . . . 4050 1 8 . 1 1 1 1 MET CB C 13 34.8 0.15 . 1 . . . . . . . . 4050 1 9 . 1 1 1 1 MET CG C 13 31.8 0.15 . 1 . . . . . . . . 4050 1 10 . 1 1 2 2 LYS H H 1 9.1 0.015 . 1 . . . . . . . . 4050 1 11 . 1 1 2 2 LYS HA H 1 4.52 0.015 . 1 . . . . . . . . 4050 1 12 . 1 1 2 2 LYS HB2 H 1 1.89 0.015 . 1 . . . . . . . . 4050 1 13 . 1 1 2 2 LYS HB3 H 1 1.89 0.015 . 1 . . . . . . . . 4050 1 14 . 1 1 2 2 LYS HG2 H 1 1.53 0.015 . 2 . . . . . . . . 4050 1 15 . 1 1 2 2 LYS HG3 H 1 1.63 0.015 . 2 . . . . . . . . 4050 1 16 . 1 1 2 2 LYS HD2 H 1 1.35 0.015 . 2 . . . . . . . . 4050 1 17 . 1 1 2 2 LYS HD3 H 1 1.41 0.015 . 2 . . . . . . . . 4050 1 18 . 1 1 2 2 LYS HE2 H 1 3.05 0.015 . 1 . . . . . . . . 4050 1 19 . 1 1 2 2 LYS HE3 H 1 3.05 0.015 . 1 . . . . . . . . 4050 1 20 . 1 1 2 2 LYS C C 13 176.15 0.15 . 1 . . . . . . . . 4050 1 21 . 1 1 2 2 LYS CA C 13 56.2 0.15 . 1 . . . . . . . . 4050 1 22 . 1 1 2 2 LYS CB C 13 34.07 0.15 . 1 . . . . . . . . 4050 1 23 . 1 1 2 2 LYS CG C 13 25.14 0.15 . 1 . . . . . . . . 4050 1 24 . 1 1 2 2 LYS CD C 13 24.34 0.15 . 1 . . . . . . . . 4050 1 25 . 1 1 2 2 LYS CE C 13 42.1 0.15 . 1 . . . . . . . . 4050 1 26 . 1 1 2 2 LYS N N 15 122.88 0.2 . 1 . . . . . . . . 4050 1 27 . 1 1 3 3 LYS H H 1 8.79 0.015 . 1 . . . . . . . . 4050 1 28 . 1 1 3 3 LYS HA H 1 4.93 0.015 . 1 . . . . . . . . 4050 1 29 . 1 1 3 3 LYS HB2 H 1 1.64 0.015 . 2 . . . . . . . . 4050 1 30 . 1 1 3 3 LYS HB3 H 1 1.8 0.015 . 2 . . . . . . . . 4050 1 31 . 1 1 3 3 LYS HG2 H 1 1.39 0.015 . 2 . . . . . . . . 4050 1 32 . 1 1 3 3 LYS HG3 H 1 1.73 0.015 . 2 . . . . . . . . 4050 1 33 . 1 1 3 3 LYS HD2 H 1 1.61 0.015 . 1 . . . . . . . . 4050 1 34 . 1 1 3 3 LYS HD3 H 1 1.61 0.015 . 1 . . . . . . . . 4050 1 35 . 1 1 3 3 LYS HE2 H 1 2.86 0.015 . 1 . . . . . . . . 4050 1 36 . 1 1 3 3 LYS HE3 H 1 2.86 0.015 . 1 . . . . . . . . 4050 1 37 . 1 1 3 3 LYS C C 13 175.75 0.15 . 1 . . . . . . . . 4050 1 38 . 1 1 3 3 LYS CA C 13 56.15 0.15 . 1 . . . . . . . . 4050 1 39 . 1 1 3 3 LYS CB C 13 33.79 0.15 . 1 . . . . . . . . 4050 1 40 . 1 1 3 3 LYS CG C 13 26.1 0.15 . 1 . . . . . . . . 4050 1 41 . 1 1 3 3 LYS CD C 13 29.61 0.15 . 1 . . . . . . . . 4050 1 42 . 1 1 3 3 LYS CE C 13 41.96 0.15 . 1 . . . . . . . . 4050 1 43 . 1 1 3 3 LYS N N 15 120.57 0.2 . 1 . . . . . . . . 4050 1 44 . 1 1 4 4 TYR H H 1 8.5 0.015 . 1 . . . . . . . . 4050 1 45 . 1 1 4 4 TYR HA H 1 5.48 0.015 . 1 . . . . . . . . 4050 1 46 . 1 1 4 4 TYR HB2 H 1 2.59 0.015 . 2 . . . . . . . . 4050 1 47 . 1 1 4 4 TYR HB3 H 1 2.79 0.015 . 2 . . . . . . . . 4050 1 48 . 1 1 4 4 TYR C C 13 175.13 0.15 . 1 . . . . . . . . 4050 1 49 . 1 1 4 4 TYR CA C 13 57.18 0.15 . 1 . . . . . . . . 4050 1 50 . 1 1 4 4 TYR CB C 13 44.12 0.15 . 1 . . . . . . . . 4050 1 51 . 1 1 4 4 TYR N N 15 118.54 0.2 . 1 . . . . . . . . 4050 1 52 . 1 1 5 5 THR H H 1 10.38 0.015 . 1 . . . . . . . . 4050 1 53 . 1 1 5 5 THR N N 15 123.55 0.2 . 1 . . . . . . . . 4050 1 54 . 1 1 12 12 ILE H H 1 6.15 0.015 . 1 . . . . . . . . 4050 1 55 . 1 1 12 12 ILE HA H 1 4.51 0.015 . 1 . . . . . . . . 4050 1 56 . 1 1 12 12 ILE HB H 1 1.04 0.015 . 1 . . . . . . . . 4050 1 57 . 1 1 12 12 ILE HG12 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 58 . 1 1 12 12 ILE HG13 H 1 1.7 0.015 . 2 . . . . . . . . 4050 1 59 . 1 1 12 12 ILE HG21 H 1 0.55 0.015 . 2 . . . . . . . . 4050 1 60 . 1 1 12 12 ILE HG22 H 1 0.55 0.015 . 2 . . . . . . . . 4050 1 61 . 1 1 12 12 ILE HG23 H 1 0.55 0.015 . 2 . . . . . . . . 4050 1 62 . 1 1 12 12 ILE HD11 H 1 0.89 0.015 . 2 . . . . . . . . 4050 1 63 . 1 1 12 12 ILE HD12 H 1 0.89 0.015 . 2 . . . . . . . . 4050 1 64 . 1 1 12 12 ILE HD13 H 1 0.89 0.015 . 2 . . . . . . . . 4050 1 65 . 1 1 12 12 ILE C C 13 173.95 0.15 . 1 . . . . . . . . 4050 1 66 . 1 1 12 12 ILE CA C 13 59.15 0.15 . 1 . . . . . . . . 4050 1 67 . 1 1 12 12 ILE CB C 13 39.81 0.15 . 1 . . . . . . . . 4050 1 68 . 1 1 12 12 ILE CG1 C 13 27.37 0.15 . 1 . . . . . . . . 4050 1 69 . 1 1 12 12 ILE CG2 C 13 17.07 0.15 . 1 . . . . . . . . 4050 1 70 . 1 1 12 12 ILE CD1 C 13 13.08 0.15 . 1 . . . . . . . . 4050 1 71 . 1 1 12 12 ILE N N 15 113.23 0.2 . 1 . . . . . . . . 4050 1 72 . 1 1 13 13 TYR H H 1 9.42 0.015 . 1 . . . . . . . . 4050 1 73 . 1 1 13 13 TYR HA H 1 3.97 0.015 . 1 . . . . . . . . 4050 1 74 . 1 1 13 13 TYR HB2 H 1 3.03 0.015 . 1 . . . . . . . . 4050 1 75 . 1 1 13 13 TYR HB3 H 1 3.03 0.015 . 1 . . . . . . . . 4050 1 76 . 1 1 13 13 TYR C C 13 172.96 0.15 . 1 . . . . . . . . 4050 1 77 . 1 1 13 13 TYR CA C 13 57.7 0.15 . 1 . . . . . . . . 4050 1 78 . 1 1 13 13 TYR CB C 13 38.82 0.15 . 1 . . . . . . . . 4050 1 79 . 1 1 13 13 TYR N N 15 126.03 0.2 . 1 . . . . . . . . 4050 1 80 . 1 1 14 14 ASN H H 1 8.19 0.015 . 1 . . . . . . . . 4050 1 81 . 1 1 14 14 ASN HA H 1 4.98 0.015 . 1 . . . . . . . . 4050 1 82 . 1 1 14 14 ASN HB2 H 1 2.29 0.015 . 2 . . . . . . . . 4050 1 83 . 1 1 14 14 ASN HB3 H 1 2.81 0.015 . 2 . . . . . . . . 4050 1 84 . 1 1 14 14 ASN HD21 H 1 7.05 0.015 . 2 . . . . . . . . 4050 1 85 . 1 1 14 14 ASN HD22 H 1 7.32 0.015 . 2 . . . . . . . . 4050 1 86 . 1 1 14 14 ASN CA C 13 47.65 0.15 . 1 . . . . . . . . 4050 1 87 . 1 1 14 14 ASN CB C 13 39.5 0.15 . 1 . . . . . . . . 4050 1 88 . 1 1 14 14 ASN N N 15 126.8 0.2 . 1 . . . . . . . . 4050 1 89 . 1 1 14 14 ASN ND2 N 15 112.86 0.2 . 1 . . . . . . . . 4050 1 90 . 1 1 15 15 PRO HA H 1 3.99 0.015 . 1 . . . . . . . . 4050 1 91 . 1 1 15 15 PRO HB2 H 1 1.89 0.015 . 2 . . . . . . . . 4050 1 92 . 1 1 15 15 PRO HB3 H 1 2.57 0.015 . 2 . . . . . . . . 4050 1 93 . 1 1 15 15 PRO HG2 H 1 1.92 0.015 . 2 . . . . . . . . 4050 1 94 . 1 1 15 15 PRO HG3 H 1 2.15 0.015 . 2 . . . . . . . . 4050 1 95 . 1 1 15 15 PRO HD2 H 1 3.92 0.015 . 1 . . . . . . . . 4050 1 96 . 1 1 15 15 PRO HD3 H 1 3.92 0.015 . 1 . . . . . . . . 4050 1 97 . 1 1 15 15 PRO C C 13 176.94 0.15 . 1 . . . . . . . . 4050 1 98 . 1 1 15 15 PRO CA C 13 64.33 0.15 . 1 . . . . . . . . 4050 1 99 . 1 1 15 15 PRO CB C 13 32.57 0.15 . 1 . . . . . . . . 4050 1 100 . 1 1 15 15 PRO CG C 13 27.87 0.15 . 1 . . . . . . . . 4050 1 101 . 1 1 15 15 PRO CD C 13 51.97 0.15 . 1 . . . . . . . . 4050 1 102 . 1 1 16 16 GLU H H 1 7.51 0.015 . 1 . . . . . . . . 4050 1 103 . 1 1 16 16 GLU HA H 1 3.77 0.015 . 1 . . . . . . . . 4050 1 104 . 1 1 16 16 GLU HB2 H 1 1.72 0.015 . 2 . . . . . . . . 4050 1 105 . 1 1 16 16 GLU HB3 H 1 1.8 0.015 . 2 . . . . . . . . 4050 1 106 . 1 1 16 16 GLU HG2 H 1 2.15 0.015 . 2 . . . . . . . . 4050 1 107 . 1 1 16 16 GLU HG3 H 1 2.21 0.015 . 2 . . . . . . . . 4050 1 108 . 1 1 16 16 GLU C C 13 177.21 0.15 . 1 . . . . . . . . 4050 1 109 . 1 1 16 16 GLU CA C 13 58.74 0.15 . 1 . . . . . . . . 4050 1 110 . 1 1 16 16 GLU CB C 13 29.33 0.15 . 1 . . . . . . . . 4050 1 111 . 1 1 16 16 GLU CG C 13 36.43 0.15 . 1 . . . . . . . . 4050 1 112 . 1 1 16 16 GLU N N 15 113.94 0.2 . 1 . . . . . . . . 4050 1 113 . 1 1 17 17 ASP H H 1 7.06 0.015 . 1 . . . . . . . . 4050 1 114 . 1 1 17 17 ASP HA H 1 4.6 0.015 . 1 . . . . . . . . 4050 1 115 . 1 1 17 17 ASP HB2 H 1 2.66 0.015 . 1 . . . . . . . . 4050 1 116 . 1 1 17 17 ASP HB3 H 1 2.66 0.015 . 1 . . . . . . . . 4050 1 117 . 1 1 17 17 ASP C C 13 177.92 0.15 . 1 . . . . . . . . 4050 1 118 . 1 1 17 17 ASP CA C 13 54.97 0.15 . 1 . . . . . . . . 4050 1 119 . 1 1 17 17 ASP CB C 13 42.8 0.15 . 1 . . . . . . . . 4050 1 120 . 1 1 17 17 ASP N N 15 115.92 0.2 . 1 . . . . . . . . 4050 1 121 . 1 1 18 18 GLY H H 1 7.86 0.015 . 1 . . . . . . . . 4050 1 122 . 1 1 18 18 GLY HA2 H 1 3.48 0.015 . 2 . . . . . . . . 4050 1 123 . 1 1 18 18 GLY HA3 H 1 3.91 0.015 . 2 . . . . . . . . 4050 1 124 . 1 1 18 18 GLY C C 13 173.21 0.15 . 1 . . . . . . . . 4050 1 125 . 1 1 18 18 GLY CA C 13 44.77 0.15 . 1 . . . . . . . . 4050 1 126 . 1 1 18 18 GLY N N 15 105.55 0.2 . 1 . . . . . . . . 4050 1 127 . 1 1 19 19 ASP H H 1 8.48 0.015 . 1 . . . . . . . . 4050 1 128 . 1 1 19 19 ASP HA H 1 4.96 0.015 . 1 . . . . . . . . 4050 1 129 . 1 1 19 19 ASP HB2 H 1 2.86 0.015 . 1 . . . . . . . . 4050 1 130 . 1 1 19 19 ASP HB3 H 1 2.86 0.015 . 1 . . . . . . . . 4050 1 131 . 1 1 19 19 ASP CA C 13 53.17 0.15 . 1 . . . . . . . . 4050 1 132 . 1 1 19 19 ASP CB C 13 40.79 0.15 . 1 . . . . . . . . 4050 1 133 . 1 1 19 19 ASP N N 15 117.67 0.2 . 1 . . . . . . . . 4050 1 134 . 1 1 20 20 PRO HA H 1 4.08 0.015 . 1 . . . . . . . . 4050 1 135 . 1 1 20 20 PRO HB2 H 1 2.29 0.015 . 2 . . . . . . . . 4050 1 136 . 1 1 20 20 PRO HB3 H 1 2.1 0.015 . 2 . . . . . . . . 4050 1 137 . 1 1 20 20 PRO HG2 H 1 2.02 0.015 . 1 . . . . . . . . 4050 1 138 . 1 1 20 20 PRO HG3 H 1 2.02 0.015 . 1 . . . . . . . . 4050 1 139 . 1 1 20 20 PRO HD2 H 1 3.76 0.015 . 1 . . . . . . . . 4050 1 140 . 1 1 20 20 PRO HD3 H 1 3.76 0.015 . 1 . . . . . . . . 4050 1 141 . 1 1 20 20 PRO C C 13 179.64 0.15 . 1 . . . . . . . . 4050 1 142 . 1 1 20 20 PRO CA C 13 65.63 0.15 . 1 . . . . . . . . 4050 1 143 . 1 1 20 20 PRO CB C 13 32.1 0.15 . 1 . . . . . . . . 4050 1 144 . 1 1 20 20 PRO CG C 13 27.51 0.15 . 1 . . . . . . . . 4050 1 145 . 1 1 20 20 PRO CD C 13 50.71 0.15 . 1 . . . . . . . . 4050 1 146 . 1 1 21 21 ASP H H 1 9.31 0.015 . 1 . . . . . . . . 4050 1 147 . 1 1 21 21 ASP HA H 1 4.46 0.015 . 1 . . . . . . . . 4050 1 148 . 1 1 21 21 ASP HB2 H 1 2.63 0.015 . 2 . . . . . . . . 4050 1 149 . 1 1 21 21 ASP HB3 H 1 2.72 0.015 . 2 . . . . . . . . 4050 1 150 . 1 1 21 21 ASP C C 13 176.83 0.15 . 1 . . . . . . . . 4050 1 151 . 1 1 21 21 ASP CA C 13 56.65 0.15 . 1 . . . . . . . . 4050 1 152 . 1 1 21 21 ASP CB C 13 40.04 0.15 . 1 . . . . . . . . 4050 1 153 . 1 1 21 21 ASP N N 15 120.51 0.2 . 1 . . . . . . . . 4050 1 154 . 1 1 22 22 ASN H H 1 7.75 0.015 . 1 . . . . . . . . 4050 1 155 . 1 1 22 22 ASN HA H 1 5.29 0.015 . 1 . . . . . . . . 4050 1 156 . 1 1 22 22 ASN HB2 H 1 3.15 0.015 . 2 . . . . . . . . 4050 1 157 . 1 1 22 22 ASN HB3 H 1 3.3 0.015 . 2 . . . . . . . . 4050 1 158 . 1 1 22 22 ASN HD21 H 1 7.26 0.015 . 2 . . . . . . . . 4050 1 159 . 1 1 22 22 ASN HD22 H 1 9.4 0.015 . 2 . . . . . . . . 4050 1 160 . 1 1 22 22 ASN C C 13 175.44 0.15 . 1 . . . . . . . . 4050 1 161 . 1 1 22 22 ASN CA C 13 52.47 0.15 . 1 . . . . . . . . 4050 1 162 . 1 1 22 22 ASN CB C 13 39.63 0.15 . 1 . . . . . . . . 4050 1 163 . 1 1 22 22 ASN N N 15 114.6 0.2 . 1 . . . . . . . . 4050 1 164 . 1 1 22 22 ASN ND2 N 15 120.22 0.2 . 1 . . . . . . . . 4050 1 165 . 1 1 23 23 GLY H H 1 7.67 0.015 . 1 . . . . . . . . 4050 1 166 . 1 1 23 23 GLY HA2 H 1 3.88 0.015 . 2 . . . . . . . . 4050 1 167 . 1 1 23 23 GLY HA3 H 1 4.23 0.015 . 2 . . . . . . . . 4050 1 168 . 1 1 23 23 GLY C C 13 173.86 0.15 . 1 . . . . . . . . 4050 1 169 . 1 1 23 23 GLY CA C 13 46.2 0.15 . 1 . . . . . . . . 4050 1 170 . 1 1 23 23 GLY N N 15 105.14 0.2 . 1 . . . . . . . . 4050 1 171 . 1 1 24 24 VAL H H 1 7.49 0.015 . 1 . . . . . . . . 4050 1 172 . 1 1 24 24 VAL HA H 1 4.2 0.015 . 1 . . . . . . . . 4050 1 173 . 1 1 24 24 VAL HB H 1 1.93 0.015 . 1 . . . . . . . . 4050 1 174 . 1 1 24 24 VAL HG11 H 1 0.73 0.015 . 2 . . . . . . . . 4050 1 175 . 1 1 24 24 VAL HG12 H 1 0.73 0.015 . 2 . . . . . . . . 4050 1 176 . 1 1 24 24 VAL HG13 H 1 0.73 0.015 . 2 . . . . . . . . 4050 1 177 . 1 1 24 24 VAL HG21 H 1 0.79 0.015 . 2 . . . . . . . . 4050 1 178 . 1 1 24 24 VAL HG22 H 1 0.79 0.015 . 2 . . . . . . . . 4050 1 179 . 1 1 24 24 VAL HG23 H 1 0.79 0.015 . 2 . . . . . . . . 4050 1 180 . 1 1 24 24 VAL C C 13 175.81 0.15 . 1 . . . . . . . . 4050 1 181 . 1 1 24 24 VAL CA C 13 61.18 0.15 . 1 . . . . . . . . 4050 1 182 . 1 1 24 24 VAL CB C 13 31.63 0.15 . 1 . . . . . . . . 4050 1 183 . 1 1 24 24 VAL CG1 C 13 20.7 0.15 . 2 . . . . . . . . 4050 1 184 . 1 1 24 24 VAL CG2 C 13 21.59 0.15 . 2 . . . . . . . . 4050 1 185 . 1 1 24 24 VAL N N 15 121.74 0.2 . 1 . . . . . . . . 4050 1 186 . 1 1 25 25 ASN H H 1 8.86 0.015 . 1 . . . . . . . . 4050 1 187 . 1 1 25 25 ASN HA H 1 4.73 0.015 . 1 . . . . . . . . 4050 1 188 . 1 1 25 25 ASN HB2 H 1 2.42 0.015 . 2 . . . . . . . . 4050 1 189 . 1 1 25 25 ASN HB3 H 1 2.73 0.015 . 2 . . . . . . . . 4050 1 190 . 1 1 25 25 ASN HD21 H 1 7.01 0.015 . 2 . . . . . . . . 4050 1 191 . 1 1 25 25 ASN HD22 H 1 7.68 0.015 . 2 . . . . . . . . 4050 1 192 . 1 1 25 25 ASN CA C 13 52.36 0.15 . 1 . . . . . . . . 4050 1 193 . 1 1 25 25 ASN CB C 13 36.82 0.15 . 1 . . . . . . . . 4050 1 194 . 1 1 25 25 ASN N N 15 127.63 0.2 . 1 . . . . . . . . 4050 1 195 . 1 1 25 25 ASN ND2 N 15 113.3 0.2 . 1 . . . . . . . . 4050 1 196 . 1 1 26 26 PRO HA H 1 3.65 0.015 . 1 . . . . . . . . 4050 1 197 . 1 1 26 26 PRO HB2 H 1 1.73 0.015 . 2 . . . . . . . . 4050 1 198 . 1 1 26 26 PRO HB3 H 1 2.39 0.015 . 2 . . . . . . . . 4050 1 199 . 1 1 26 26 PRO HG2 H 1 1.96 0.015 . 2 . . . . . . . . 4050 1 200 . 1 1 26 26 PRO HG3 H 1 2.07 0.015 . 2 . . . . . . . . 4050 1 201 . 1 1 26 26 PRO HD2 H 1 3.59 0.015 . 2 . . . . . . . . 4050 1 202 . 1 1 26 26 PRO HD3 H 1 3.74 0.015 . 2 . . . . . . . . 4050 1 203 . 1 1 26 26 PRO C C 13 176.19 0.15 . 1 . . . . . . . . 4050 1 204 . 1 1 26 26 PRO CA C 13 64.23 0.15 . 1 . . . . . . . . 4050 1 205 . 1 1 26 26 PRO CB C 13 31.46 0.15 . 1 . . . . . . . . 4050 1 206 . 1 1 26 26 PRO CG C 13 27.41 0.15 . 1 . . . . . . . . 4050 1 207 . 1 1 26 26 PRO CD C 13 50.98 0.15 . 1 . . . . . . . . 4050 1 208 . 1 1 27 27 GLY H H 1 8.64 0.015 . 1 . . . . . . . . 4050 1 209 . 1 1 27 27 GLY HA2 H 1 3.41 0.015 . 2 . . . . . . . . 4050 1 210 . 1 1 27 27 GLY HA3 H 1 4.13 0.015 . 2 . . . . . . . . 4050 1 211 . 1 1 27 27 GLY C C 13 173.76 0.15 . 1 . . . . . . . . 4050 1 212 . 1 1 27 27 GLY CA C 13 45.25 0.15 . 1 . . . . . . . . 4050 1 213 . 1 1 27 27 GLY N N 15 112.68 0.2 . 1 . . . . . . . . 4050 1 214 . 1 1 28 28 THR H H 1 7.01 0.015 . 1 . . . . . . . . 4050 1 215 . 1 1 28 28 THR HA H 1 3.76 0.015 . 1 . . . . . . . . 4050 1 216 . 1 1 28 28 THR HB H 1 4.15 0.015 . 1 . . . . . . . . 4050 1 217 . 1 1 28 28 THR HG21 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 218 . 1 1 28 28 THR HG22 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 219 . 1 1 28 28 THR HG23 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 220 . 1 1 28 28 THR C C 13 173.56 0.15 . 1 . . . . . . . . 4050 1 221 . 1 1 28 28 THR CA C 13 68.81 0.15 . 1 . . . . . . . . 4050 1 222 . 1 1 28 28 THR CB C 13 62.59 0.15 . 1 . . . . . . . . 4050 1 223 . 1 1 28 28 THR CG2 C 13 21.11 0.15 . 1 . . . . . . . . 4050 1 224 . 1 1 28 28 THR N N 15 116.13 0.2 . 1 . . . . . . . . 4050 1 225 . 1 1 29 29 ASP H H 1 9.44 0.015 . 1 . . . . . . . . 4050 1 226 . 1 1 29 29 ASP HA H 1 4.6 0.015 . 1 . . . . . . . . 4050 1 227 . 1 1 29 29 ASP HB2 H 1 2.66 0.015 . 1 . . . . . . . . 4050 1 228 . 1 1 29 29 ASP HB3 H 1 2.66 0.015 . 1 . . . . . . . . 4050 1 229 . 1 1 29 29 ASP C C 13 176.92 0.15 . 1 . . . . . . . . 4050 1 230 . 1 1 29 29 ASP CA C 13 54.95 0.15 . 1 . . . . . . . . 4050 1 231 . 1 1 29 29 ASP CB C 13 42.8 0.15 . 1 . . . . . . . . 4050 1 232 . 1 1 29 29 ASP N N 15 132.23 0.2 . 1 . . . . . . . . 4050 1 233 . 1 1 30 30 PHE H H 1 9.54 0.015 . 1 . . . . . . . . 4050 1 234 . 1 1 30 30 PHE HA H 1 3.29 0.015 . 1 . . . . . . . . 4050 1 235 . 1 1 30 30 PHE HB2 H 1 2.27 0.015 . 2 . . . . . . . . 4050 1 236 . 1 1 30 30 PHE HB3 H 1 2.77 0.015 . 2 . . . . . . . . 4050 1 237 . 1 1 30 30 PHE C C 13 177.93 0.15 . 1 . . . . . . . . 4050 1 238 . 1 1 30 30 PHE CA C 13 61.17 0.15 . 1 . . . . . . . . 4050 1 239 . 1 1 30 30 PHE CB C 13 41.63 0.15 . 1 . . . . . . . . 4050 1 240 . 1 1 30 30 PHE N N 15 128.59 0.2 . 1 . . . . . . . . 4050 1 241 . 1 1 31 31 LYS H H 1 8.98 0.015 . 1 . . . . . . . . 4050 1 242 . 1 1 31 31 LYS HA H 1 3.83 0.015 . 1 . . . . . . . . 4050 1 243 . 1 1 31 31 LYS HB2 H 1 1.72 0.015 . 2 . . . . . . . . 4050 1 244 . 1 1 31 31 LYS HB3 H 1 1.8 0.015 . 2 . . . . . . . . 4050 1 245 . 1 1 31 31 LYS HG2 H 1 1.36 0.015 . 2 . . . . . . . . 4050 1 246 . 1 1 31 31 LYS HG3 H 1 1.41 0.015 . 2 . . . . . . . . 4050 1 247 . 1 1 31 31 LYS HD2 H 1 1.72 0.015 . 1 . . . . . . . . 4050 1 248 . 1 1 31 31 LYS HD3 H 1 1.72 0.015 . 1 . . . . . . . . 4050 1 249 . 1 1 31 31 LYS HE2 H 1 3.06 0.015 . 1 . . . . . . . . 4050 1 250 . 1 1 31 31 LYS HE3 H 1 3.06 0.015 . 1 . . . . . . . . 4050 1 251 . 1 1 31 31 LYS C C 13 176.62 0.15 . 1 . . . . . . . . 4050 1 252 . 1 1 31 31 LYS CA C 13 58.35 0.15 . 1 . . . . . . . . 4050 1 253 . 1 1 31 31 LYS CB C 13 31.4 0.15 . 1 . . . . . . . . 4050 1 254 . 1 1 31 31 LYS CG C 13 24.35 0.15 . 1 . . . . . . . . 4050 1 255 . 1 1 31 31 LYS CD C 13 29.13 0.15 . 1 . . . . . . . . 4050 1 256 . 1 1 31 31 LYS CE C 13 42.01 0.15 . 1 . . . . . . . . 4050 1 257 . 1 1 31 31 LYS N N 15 115.42 0.2 . 1 . . . . . . . . 4050 1 258 . 1 1 32 32 ASP H H 1 7.74 0.015 . 1 . . . . . . . . 4050 1 259 . 1 1 32 32 ASP HA H 1 4.53 0.015 . 1 . . . . . . . . 4050 1 260 . 1 1 32 32 ASP HB2 H 1 2.51 0.015 . 1 . . . . . . . . 4050 1 261 . 1 1 32 32 ASP HB3 H 1 2.51 0.015 . 1 . . . . . . . . 4050 1 262 . 1 1 32 32 ASP C C 13 176.22 0.15 . 1 . . . . . . . . 4050 1 263 . 1 1 32 32 ASP CA C 13 54.48 0.15 . 1 . . . . . . . . 4050 1 264 . 1 1 32 32 ASP CB C 13 41.8 0.15 . 1 . . . . . . . . 4050 1 265 . 1 1 32 32 ASP N N 15 116.98 0.2 . 1 . . . . . . . . 4050 1 266 . 1 1 33 33 ILE H H 1 6.9 0.015 . 1 . . . . . . . . 4050 1 267 . 1 1 33 33 ILE HA H 1 3.66 0.015 . 1 . . . . . . . . 4050 1 268 . 1 1 33 33 ILE HB H 1 0.67 0.015 . 1 . . . . . . . . 4050 1 269 . 1 1 33 33 ILE HG12 H 1 0.12 0.015 . 2 . . . . . . . . 4050 1 270 . 1 1 33 33 ILE HG13 H 1 1.04 0.015 . 2 . . . . . . . . 4050 1 271 . 1 1 33 33 ILE HG21 H 1 0.36 0.015 . 1 . . . . . . . . 4050 1 272 . 1 1 33 33 ILE HG22 H 1 0.36 0.015 . 1 . . . . . . . . 4050 1 273 . 1 1 33 33 ILE HG23 H 1 0.36 0.015 . 1 . . . . . . . . 4050 1 274 . 1 1 33 33 ILE HD11 H 1 -1.11 0.015 . 1 . . . . . . . . 4050 1 275 . 1 1 33 33 ILE HD12 H 1 -1.11 0.015 . 1 . . . . . . . . 4050 1 276 . 1 1 33 33 ILE HD13 H 1 -1.11 0.015 . 1 . . . . . . . . 4050 1 277 . 1 1 33 33 ILE CA C 13 64.31 0.15 . 1 . . . . . . . . 4050 1 278 . 1 1 33 33 ILE CB C 13 38.67 0.15 . 1 . . . . . . . . 4050 1 279 . 1 1 33 33 ILE CG1 C 13 27.87 0.15 . 1 . . . . . . . . 4050 1 280 . 1 1 33 33 ILE CG2 C 13 16.03 0.15 . 1 . . . . . . . . 4050 1 281 . 1 1 33 33 ILE CD1 C 13 12.3 0.15 . 1 . . . . . . . . 4050 1 282 . 1 1 33 33 ILE N N 15 124.55 0.2 . 1 . . . . . . . . 4050 1 283 . 1 1 34 34 PRO HA H 1 4.35 0.015 . 1 . . . . . . . . 4050 1 284 . 1 1 34 34 PRO HB2 H 1 2.2 0.015 . 2 . . . . . . . . 4050 1 285 . 1 1 34 34 PRO HB3 H 1 2.49 0.015 . 2 . . . . . . . . 4050 1 286 . 1 1 34 34 PRO HG2 H 1 2.03 0.015 . 2 . . . . . . . . 4050 1 287 . 1 1 34 34 PRO HG3 H 1 2.2 0.015 . 2 . . . . . . . . 4050 1 288 . 1 1 34 34 PRO HD2 H 1 3.41 0.015 . 2 . . . . . . . . 4050 1 289 . 1 1 34 34 PRO HD3 H 1 3.85 0.015 . 2 . . . . . . . . 4050 1 290 . 1 1 34 34 PRO C C 13 176.41 0.15 . 1 . . . . . . . . 4050 1 291 . 1 1 34 34 PRO CA C 13 63.61 0.15 . 1 . . . . . . . . 4050 1 292 . 1 1 34 34 PRO CB C 13 33.03 0.15 . 1 . . . . . . . . 4050 1 293 . 1 1 34 34 PRO CG C 13 27.82 0.15 . 1 . . . . . . . . 4050 1 294 . 1 1 34 34 PRO CD C 13 51.49 0.15 . 1 . . . . . . . . 4050 1 295 . 1 1 35 35 ASP H H 1 8.44 0.015 . 1 . . . . . . . . 4050 1 296 . 1 1 35 35 ASP HA H 1 4.3 0.015 . 1 . . . . . . . . 4050 1 297 . 1 1 35 35 ASP HB2 H 1 2.63 0.015 . 2 . . . . . . . . 4050 1 298 . 1 1 35 35 ASP HB3 H 1 2.74 0.015 . 2 . . . . . . . . 4050 1 299 . 1 1 35 35 ASP C C 13 176.24 0.15 . 1 . . . . . . . . 4050 1 300 . 1 1 35 35 ASP CA C 13 56.81 0.15 . 1 . . . . . . . . 4050 1 301 . 1 1 35 35 ASP CB C 13 40.75 0.15 . 1 . . . . . . . . 4050 1 302 . 1 1 35 35 ASP N N 15 118.3 0.2 . 1 . . . . . . . . 4050 1 303 . 1 1 36 36 ASP H H 1 8.35 0.015 . 1 . . . . . . . . 4050 1 304 . 1 1 36 36 ASP HA H 1 4.7 0.015 . 1 . . . . . . . . 4050 1 305 . 1 1 36 36 ASP HB2 H 1 2.73 0.015 . 2 . . . . . . . . 4050 1 306 . 1 1 36 36 ASP HB3 H 1 3.01 0.015 . 2 . . . . . . . . 4050 1 307 . 1 1 36 36 ASP C C 13 175.88 0.15 . 1 . . . . . . . . 4050 1 308 . 1 1 36 36 ASP CA C 13 53.22 0.15 . 1 . . . . . . . . 4050 1 309 . 1 1 36 36 ASP CB C 13 39.81 0.15 . 1 . . . . . . . . 4050 1 310 . 1 1 36 36 ASP N N 15 115.27 0.2 . 1 . . . . . . . . 4050 1 311 . 1 1 37 37 TRP H H 1 7.86 0.015 . 1 . . . . . . . . 4050 1 312 . 1 1 37 37 TRP HA H 1 4.63 0.015 . 1 . . . . . . . . 4050 1 313 . 1 1 37 37 TRP HB2 H 1 3.2 0.015 . 1 . . . . . . . . 4050 1 314 . 1 1 37 37 TRP HB3 H 1 3.2 0.015 . 1 . . . . . . . . 4050 1 315 . 1 1 37 37 TRP HE1 H 1 11.77 0.015 . 1 . . . . . . . . 4050 1 316 . 1 1 37 37 TRP C C 13 175.8 0.15 . 1 . . . . . . . . 4050 1 317 . 1 1 37 37 TRP CA C 13 60.01 0.15 . 1 . . . . . . . . 4050 1 318 . 1 1 37 37 TRP CB C 13 30.91 0.15 . 1 . . . . . . . . 4050 1 319 . 1 1 37 37 TRP N N 15 124.75 0.2 . 1 . . . . . . . . 4050 1 320 . 1 1 37 37 TRP NE1 N 15 131.23 0.2 . 1 . . . . . . . . 4050 1 321 . 1 1 38 38 VAL H H 1 7.28 0.015 . 1 . . . . . . . . 4050 1 322 . 1 1 38 38 VAL CA C 13 70.39 0.15 . 1 . . . . . . . . 4050 1 323 . 1 1 38 38 VAL CB C 13 37.5 0.15 . 1 . . . . . . . . 4050 1 324 . 1 1 38 38 VAL N N 15 122.86 0.2 . 1 . . . . . . . . 4050 1 325 . 1 1 45 45 GLY H H 1 6.9 0.015 . 1 . . . . . . . . 4050 1 326 . 1 1 45 45 GLY HA2 H 1 3.57 0.015 . 2 . . . . . . . . 4050 1 327 . 1 1 45 45 GLY HA3 H 1 4.39 0.015 . 2 . . . . . . . . 4050 1 328 . 1 1 45 45 GLY C C 13 173.91 0.15 . 1 . . . . . . . . 4050 1 329 . 1 1 45 45 GLY CA C 13 44.56 0.15 . 1 . . . . . . . . 4050 1 330 . 1 1 45 45 GLY N N 15 105.01 0.2 . 1 . . . . . . . . 4050 1 331 . 1 1 46 46 LYS H H 1 8.4 0.015 . 1 . . . . . . . . 4050 1 332 . 1 1 46 46 LYS HA H 1 4.09 0.015 . 1 . . . . . . . . 4050 1 333 . 1 1 46 46 LYS HB2 H 1 1.89 0.015 . 1 . . . . . . . . 4050 1 334 . 1 1 46 46 LYS HB3 H 1 1.89 0.015 . 1 . . . . . . . . 4050 1 335 . 1 1 46 46 LYS HG2 H 1 1.32 0.015 . 2 . . . . . . . . 4050 1 336 . 1 1 46 46 LYS HG3 H 1 1.88 0.015 . 2 . . . . . . . . 4050 1 337 . 1 1 46 46 LYS HD2 H 1 1.32 0.015 . 2 . . . . . . . . 4050 1 338 . 1 1 46 46 LYS HD3 H 1 1.43 0.015 . 2 . . . . . . . . 4050 1 339 . 1 1 46 46 LYS HE2 H 1 1.63 0.015 . 2 . . . . . . . . 4050 1 340 . 1 1 46 46 LYS HE3 H 1 2.29 0.015 . 2 . . . . . . . . 4050 1 341 . 1 1 46 46 LYS C C 13 178.11 0.15 . 1 . . . . . . . . 4050 1 342 . 1 1 46 46 LYS CA C 13 60.29 0.15 . 1 . . . . . . . . 4050 1 343 . 1 1 46 46 LYS CB C 13 33.05 0.15 . 1 . . . . . . . . 4050 1 344 . 1 1 46 46 LYS CG C 13 26.03 0.15 . 1 . . . . . . . . 4050 1 345 . 1 1 46 46 LYS CD C 13 29.25 0.15 . 1 . . . . . . . . 4050 1 346 . 1 1 46 46 LYS CE C 13 41.46 0.15 . 1 . . . . . . . . 4050 1 347 . 1 1 46 46 LYS N N 15 115.95 0.2 . 1 . . . . . . . . 4050 1 348 . 1 1 47 47 ASP H H 1 8.52 0.015 . 1 . . . . . . . . 4050 1 349 . 1 1 47 47 ASP HA H 1 4.36 0.015 . 1 . . . . . . . . 4050 1 350 . 1 1 47 47 ASP HB2 H 1 2.49 0.015 . 1 . . . . . . . . 4050 1 351 . 1 1 47 47 ASP HB3 H 1 2.49 0.015 . 1 . . . . . . . . 4050 1 352 . 1 1 47 47 ASP C C 13 176.46 0.15 . 1 . . . . . . . . 4050 1 353 . 1 1 47 47 ASP CA C 13 54.99 0.15 . 1 . . . . . . . . 4050 1 354 . 1 1 47 47 ASP CB C 13 39.08 0.15 . 1 . . . . . . . . 4050 1 355 . 1 1 47 47 ASP N N 15 115.15 0.2 . 1 . . . . . . . . 4050 1 356 . 1 1 48 48 GLN H H 1 7.19 0.015 . 1 . . . . . . . . 4050 1 357 . 1 1 48 48 GLN C C 13 174.82 0.15 . 1 . . . . . . . . 4050 1 358 . 1 1 48 48 GLN CA C 13 53.66 0.15 . 1 . . . . . . . . 4050 1 359 . 1 1 48 48 GLN CB C 13 32.77 0.15 . 1 . . . . . . . . 4050 1 360 . 1 1 48 48 GLN N N 15 116.14 0.2 . 1 . . . . . . . . 4050 1 361 . 1 1 49 49 PHE H H 1 7.87 0.015 . 1 . . . . . . . . 4050 1 362 . 1 1 49 49 PHE HA H 1 3.98 0.015 . 1 . . . . . . . . 4050 1 363 . 1 1 49 49 PHE HB2 H 1 3.00 0.015 . 2 . . . . . . . . 4050 1 364 . 1 1 49 49 PHE HB3 H 1 3.09 0.015 . 2 . . . . . . . . 4050 1 365 . 1 1 49 49 PHE C C 13 176.59 0.15 . 1 . . . . . . . . 4050 1 366 . 1 1 49 49 PHE CA C 13 57.71 0.15 . 1 . . . . . . . . 4050 1 367 . 1 1 49 49 PHE CB C 13 38.91 0.15 . 1 . . . . . . . . 4050 1 368 . 1 1 49 49 PHE N N 15 122.76 0.2 . 1 . . . . . . . . 4050 1 369 . 1 1 50 50 GLU H H 1 10.06 0.015 . 1 . . . . . . . . 4050 1 370 . 1 1 50 50 GLU HA H 1 5.15 0.015 . 1 . . . . . . . . 4050 1 371 . 1 1 50 50 GLU HB2 H 1 2.31 0.015 . 2 . . . . . . . . 4050 1 372 . 1 1 50 50 GLU HB3 H 1 2.36 0.015 . 2 . . . . . . . . 4050 1 373 . 1 1 50 50 GLU HG2 H 1 2.61 0.015 . 2 . . . . . . . . 4050 1 374 . 1 1 50 50 GLU HG3 H 1 2.73 0.015 . 2 . . . . . . . . 4050 1 375 . 1 1 50 50 GLU C C 13 174.98 0.15 . 1 . . . . . . . . 4050 1 376 . 1 1 50 50 GLU CA C 13 54.21 0.15 . 1 . . . . . . . . 4050 1 377 . 1 1 50 50 GLU CB C 13 34.02 0.15 . 1 . . . . . . . . 4050 1 378 . 1 1 50 50 GLU CG C 13 35.67 0.15 . 1 . . . . . . . . 4050 1 379 . 1 1 50 50 GLU N N 15 119.81 0.2 . 1 . . . . . . . . 4050 1 380 . 1 1 51 51 GLU H H 1 9.02 0.015 . 1 . . . . . . . . 4050 1 381 . 1 1 51 51 GLU HA H 1 3.45 0.015 . 1 . . . . . . . . 4050 1 382 . 1 1 51 51 GLU HB2 H 1 1.79 0.015 . 1 . . . . . . . . 4050 1 383 . 1 1 51 51 GLU HB3 H 1 1.79 0.015 . 1 . . . . . . . . 4050 1 384 . 1 1 51 51 GLU HG2 H 1 1.92 0.015 . 2 . . . . . . . . 4050 1 385 . 1 1 51 51 GLU HG3 H 1 1.99 0.015 . 2 . . . . . . . . 4050 1 386 . 1 1 51 51 GLU C C 13 176.37 0.15 . 1 . . . . . . . . 4050 1 387 . 1 1 51 51 GLU CA C 13 57.15 0.15 . 1 . . . . . . . . 4050 1 388 . 1 1 51 51 GLU CB C 13 30.65 0.15 . 1 . . . . . . . . 4050 1 389 . 1 1 51 51 GLU CG C 13 36.44 0.15 . 1 . . . . . . . . 4050 1 390 . 1 1 51 51 GLU N N 15 125.27 0.2 . 1 . . . . . . . . 4050 1 391 . 1 1 52 52 VAL H H 1 8.46 0.015 . 1 . . . . . . . . 4050 1 392 . 1 1 52 52 VAL HA H 1 4.22 0.015 . 1 . . . . . . . . 4050 1 393 . 1 1 52 52 VAL HB H 1 2.04 0.015 . 1 . . . . . . . . 4050 1 394 . 1 1 52 52 VAL HG11 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 395 . 1 1 52 52 VAL HG12 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 396 . 1 1 52 52 VAL HG13 H 1 1.09 0.015 . 2 . . . . . . . . 4050 1 397 . 1 1 52 52 VAL HG21 H 1 1.05 0.015 . 2 . . . . . . . . 4050 1 398 . 1 1 52 52 VAL HG22 H 1 1.05 0.015 . 2 . . . . . . . . 4050 1 399 . 1 1 52 52 VAL HG23 H 1 1.05 0.015 . 2 . . . . . . . . 4050 1 400 . 1 1 52 52 VAL C C 13 175.97 0.15 . 1 . . . . . . . . 4050 1 401 . 1 1 52 52 VAL CA C 13 62.52 0.15 . 1 . . . . . . . . 4050 1 402 . 1 1 52 52 VAL CB C 13 32.52 0.15 . 1 . . . . . . . . 4050 1 403 . 1 1 52 52 VAL CG1 C 13 22.13 0.15 . 2 . . . . . . . . 4050 1 404 . 1 1 52 52 VAL CG2 C 13 21.19 0.15 . 2 . . . . . . . . 4050 1 405 . 1 1 52 52 VAL N N 15 125.87 0.2 . 1 . . . . . . . . 4050 1 406 . 1 1 53 53 GLU H H 1 8.78 0.015 . 1 . . . . . . . . 4050 1 407 . 1 1 53 53 GLU HA H 1 4.45 0.015 . 1 . . . . . . . . 4050 1 408 . 1 1 53 53 GLU HB2 H 1 2.05 0.015 . 2 . . . . . . . . 4050 1 409 . 1 1 53 53 GLU HB3 H 1 2.15 0.015 . 2 . . . . . . . . 4050 1 410 . 1 1 53 53 GLU HG2 H 1 2.37 0.015 . 2 . . . . . . . . 4050 1 411 . 1 1 53 53 GLU HG3 H 1 2.42 0.015 . 2 . . . . . . . . 4050 1 412 . 1 1 53 53 GLU C C 13 175.39 0.15 . 1 . . . . . . . . 4050 1 413 . 1 1 53 53 GLU CA C 13 56.62 0.15 . 1 . . . . . . . . 4050 1 414 . 1 1 53 53 GLU CB C 13 30.00 0.15 . 1 . . . . . . . . 4050 1 415 . 1 1 53 53 GLU CG C 13 35.7 0.15 . 1 . . . . . . . . 4050 1 416 . 1 1 53 53 GLU N N 15 128.29 0.2 . 1 . . . . . . . . 4050 1 417 . 1 1 54 54 GLU H H 1 8.12 0.015 . 1 . . . . . . . . 4050 1 418 . 1 1 54 54 GLU HA H 1 4.23 0.015 . 1 . . . . . . . . 4050 1 419 . 1 1 54 54 GLU HB2 H 1 1.94 0.015 . 2 . . . . . . . . 4050 1 420 . 1 1 54 54 GLU HB3 H 1 2.09 0.015 . 2 . . . . . . . . 4050 1 421 . 1 1 54 54 GLU HG2 H 1 2.24 0.015 . 1 . . . . . . . . 4050 1 422 . 1 1 54 54 GLU HG3 H 1 2.24 0.015 . 1 . . . . . . . . 4050 1 423 . 1 1 54 54 GLU CA C 13 57.82 0.15 . 1 . . . . . . . . 4050 1 424 . 1 1 54 54 GLU CB C 13 31.52 0.15 . 1 . . . . . . . . 4050 1 425 . 1 1 54 54 GLU CG C 13 36.55 0.15 . 1 . . . . . . . . 4050 1 426 . 1 1 54 54 GLU N N 15 128.23 0.2 . 1 . . . . . . . . 4050 1 stop_ save_