data_5809 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5809 _Entry.Title ; 1H Chemical Shift Assignments for the cyanomet complex of the isolated alpha-chain from human hemoglobin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-22 _Entry.Accession_date 2003-05-23 _Entry.Last_release_date 2003-05-23 _Entry.Original_release_date 2003-05-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Anh-Tuyet Tran . T. . . 5809 2 Urszula Kolczak . . . . 5809 3 Gerd 'La Mar' . N. . . 5809 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 5809 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 964 5809 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 . . 2003-09-28 . original BMRB . 5809 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5809 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22802787 _Citation.DOI . _Citation.PubMed_ID 12922170 _Citation.Full_citation . _Citation.Title ; Solution 1H NMR Study of the Active Site Molecular Structure and Magnetic Properties of the Cyanomet Complex of the Isolated Alpha-chain from Human Hemoglobin A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1650 _Citation.Journal_issue 1-2 _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 59 _Citation.Page_last 72 _Citation.Year 2003 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anh-Tuyet Tran . T. . . 5809 1 2 Urszula Kolczak . . . . 5809 1 3 Gerd 'La Mar' . N. . . 5809 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5809 1 a-chain 5809 1 'dipolar shifts' 5809 1 hemoglobin 5809 1 'magnetic axes' 5809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hb_A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hb_A _Assembly.Entry_ID 5809 _Assembly.ID 1 _Assembly.Name 'human hemglobin A' _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 'not reported' _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 dimer 5809 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 'hemoglobin A alpha subunit1' 1 $Hb_A . . . native . . 1 . . 5809 1 2 'hemoglobin A alpha subunit2' 1 $Hb_A . . . native . . 1 . . 5809 1 3 'CYANIDE GROUP' 2 $entity_CYN . . . native . . . . . 5809 1 4 'PROTOPORPHYRIN IX CONTAINING FE' 3 $HEM_ox . . . native . . . . . 5809 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HCO . . . . . 'The ligand is CN instead of CO.' 5809 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hb A' abbreviation 5809 1 'human hemglobin A' system 5809 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; oxygen carrier oxygen transport ; 5809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hb_A _Entity.Sf_category entity _Entity.Sf_framecode Hb_A _Entity.Entry_ID 5809 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human hemoglobin A' _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 ; VLSPADKTNVKAAWGKVGAH AGEYGAEALERMFLSFPTTK TYFPHFDLSHGSAQVKGHGK KVADALTNAVAHVDDMPNAL SALSDLHAHKLRVDPVNFKL LSHCLLVTLAAHLPAEFTPA VHASLDKFLASVSTVLTSKY R ; _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 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . BMRB 1101 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 25 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 2707 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 2709 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 2868 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 3442 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 5856 . 'globin subunit alpha' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 7125 . 'alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . BMRB 907 . 'hemoglobin A alpha chain' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A00 . 'Hemoglobin (Val Beta1 Met, Trp Beta37 Tyr) Mutant' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A01 . 'Hemoglobin (Val Beta1 Met, Trp Beta37 Ala) Mutant' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A0U . 'Hemoglobin (Val Beta1 Met) Mutant' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A0Z . 'Hemoglobin (Val Beta1 Met) Mutant' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A3N . 'Deoxy Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1A3O . 'Artificial Mutant (Alpha Y42h) Of Deoxy Hemoglobin' . . . . . 100.00 141 99.29 100.00 1.98e-74 . . . . 5809 1 . . PDB 1A9W . 'Human Embryonic Gower Ii Carbonmonoxy Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1ABW . 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 283 99.29 100.00 9.10e-75 . . . . 5809 1 . . PDB 1ABY . 'Cyanomet Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 283 99.29 100.00 9.10e-75 . . . . 5809 1 . . PDB 1AJ9 . 'R-State Human Carbonmonoxyhemoglobin Alpha-A53s' . . . . . 100.00 141 99.29 100.00 6.96e-75 . . . . 5809 1 . . PDB 1B86 . 'Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1BAB . ; Hemoglobin Thionville: An Alpha-Chain Variant With A Substitution Of A Glutamate For Valine At Na-1 And Having An Acetylated Methionine Nh2 Terminus ; . . . . . 99.29 142 100.00 100.00 9.64e-75 . . . . 5809 1 . . PDB 1BBB . 'A Third Quaternary Structure Of Human Hemoglobin A At 1.7- Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1BIJ . 'Crosslinked, Deoxy Human Hemoglobin A' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1BUW . 'Crystal Structure Of S-Nitroso-Nitrosyl Human Hemoglobin A' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1BZ0 . 'Hemoglobin A (Human, Deoxy, High Salt)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1BZ1 . 'Hemoglobin (Alpha + Met) Variant' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . PDB 1BZZ . 'Hemoglobin (Alpha V1m) Mutant' . . . . . 100.00 141 99.29 100.00 7.57e-75 . . . . 5809 1 . . PDB 1C7B . 'Deoxy Rhb1.0 (Recombinant Hemoglobin)' . . . . . 100.00 141 99.29 100.00 7.57e-75 . . . . 5809 1 . . PDB 1C7C . 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 283 99.29 100.00 9.10e-75 . . . . 5809 1 . . PDB 1C7D . 'Deoxy Rhb1.2 (Recombinant Hemoglobin)' . . . . . 100.00 284 99.29 100.00 9.97e-75 . . . . 5809 1 . . PDB 1CLS . 'Cross-Linked Human Hemoglobin Deoxy' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1CMY . 'The Mutation Beta99 Asp-Tyr Stabilizes Y-A New, Composite Quaternary State Of Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1COH . 'Structure Of Haemoglobin In The Deoxy Quaternary State With Ligand Bound At The Alpha Haems' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1DKE . 'Ni Beta Heme Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1DXT . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1DXU . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1DXV . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1FDH . 'Structure Of Human Foetal Deoxyhaemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1FN3 . 'Crystal Structure Of Nickel Reconstituted Hemoglobin-A Case For Permanent, T-State Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1G9V . 'High Resolution Crystal Structure Of Deoxy Hemoglobin Complexed With A Potent Allosteric Effector' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1GBU . 'Deoxy (Beta-(C93a,C112g)) Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1GBV . '(Alpha-Oxy, Beta-(C112g)deoxy) T-State Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1GLI . 'Deoxyhemoglobin T38w (Alpha Chains), V1g (Alpha And Beta Chains)' . . . . . 100.00 141 98.58 99.29 5.33e-74 . . . . 5809 1 . . PDB 1GZX . 'Oxy T State Haemoglobin: Oxygen Bound At All Four Haems' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HAB . 'Crosslinked Haemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HAC . 'Crosslinked Haemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HBA . ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HBB . ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HBS . 'Refined Crystal Structure Of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement At 3.0-Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HCO . 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HDB . ; Analysis Of The Crystal Structure, Molecular Modeling And Infrared Spectroscopy Of The Distal Beta-Heme Pocket Valine67(E11)-Threonine Mutation Of Hemoglobin ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HGA . ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HGB . ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HGC . ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1HHO . 'Structure Of Human Oxyhaemoglobin At 2.1 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1IRD . 'Crystal Structure Of Human Carbonmonoxy-Haemoglobin At 1.25 A Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1J3Y . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Hemoglobin; Crystal Structure Of Alpha(Fe)-Beta(Ni) Hemoglobin (Laser Photolysed) ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1J3Z . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Fe-Co)-Beta(Ni) Hemoglobin (Laser Unphotolysed) ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1J40 . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(Fe-Co) Hemoglobin (Laser Unphotolysed) ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1J41 . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(Fe) Hemoglobin (Laser Photolysed) ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1J7W . 'Crystal Structure Of Deoxy Hbbetayq, A Site Directed Mutant Of Hba' . . . . . 100.00 141 99.29 100.00 7.57e-75 . . . . 5809 1 . . PDB 1JY7 . 'The Structure Of Human Methemoglobin. The Variation Of A Theme' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1K0Y . ; X-Ray Crystallographic Analyses Of Symmetrical Allosteric Effectors Of Hemoglobin. Compounds Designed To Link Primary And Secondary Binding Sites ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1K1K . 'Structure Of Mutant Human Carbonmonoxyhemoglobin C (Beta E6k) At 2.0 Angstrom Resolution In Phosphate Buffer.' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1KD2 . 'Crystal Structure Of Human Deoxyhemoglobin In Absence Of Any Anions' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFL . 'Deoxy Hemoglobin (90% Relative Humidity)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFQ . 'Oxy Hemoglobin (93% Relative Humidity)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFT . 'Oxy Hemoglobin (90% Relative Humidity)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFV . 'Oxy Hemoglobin (88% Relative Humidity)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFY . 'Oxy Hemoglobin (84% Relative Humidity)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LFZ . 'Oxy Hemoglobin (25% Methanol)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1LJW . 'Crystal Structure Of Human Carbonmonoxy Hemoglobin At 2.16 A: A Snapshot Of The Allosteric Transition' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1M9P . ; Crystalline Human Carbonmonoxy Hemoglobin C Exhibits The R2 Quaternary State At Neutral Ph In The Presence Of Polyethylene Glycol: The 2.1 Angstrom Resolution Crystal Structure ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1MKO . 'A Fourth Quaternary Structure Of Human Hemoglobin A At 2.18 A Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1NEJ . ; Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits The R2 Quaternary State At Neutral Ph In The Presence Of Polyethylene Glycol: The 2.1 Angstrom Resolution Crystal Structure ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1NIH . 'Structure Of Deoxy-Quaternary Haemoglobin With Liganded Beta Subunits' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1NQP . 'Crystal Structure Of Human Hemoglobin E At 1.73 A Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1O1K . 'Deoxy Hemoglobin (A,C:v1m; B,D:v1m,V67w)' . . . . . 100.00 141 99.29 100.00 7.57e-75 . . . . 5809 1 . . PDB 1O1N . 'Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29w; B,D:v1m)' . . . . . 100.00 285 98.58 99.29 4.48e-74 . . . . 5809 1 . . PDB 1O1O . 'Deoxy Hemoglobin (A,C:v1m,V62l; B,D:v1m,V67l)' . . . . . 100.00 141 98.58 100.00 1.85e-74 . . . . 5809 1 . . PDB 1O1P . 'Deoxy Hemoglobin (A-Gly-C:v1m; B,D:v1m,C93a,N108k)' . . . . . 100.00 283 99.29 100.00 9.10e-75 . . . . 5809 1 . . PDB 1QSH . ; Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongly Than Deoxyheme ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1QSI . ; Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongly Than Deoxyheme ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1QXD . 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1QXE . 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1R1X . 'Crystal Structure Of Oxy-Human Hemoglobin Bassett At 2.15 Angstrom' . . . . . 100.00 141 99.29 99.29 2.85e-74 . . . . 5809 1 . . PDB 1R1Y . 'Crystal Structure Of Deoxy-Human Hemoglobin Bassett At 1.8 Angstrom' . . . . . 100.00 141 99.29 99.29 2.85e-74 . . . . 5809 1 . . PDB 1RPS . ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Hemoglobin Exposed To No Under Anerobic Conditions ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1RQ3 . 'Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Deoxyhemoglobin, Deoxyhemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1RQ4 . ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin, Hemoglobin Exposed To No Under Aerobic Conditions ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1RQA . ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Beta W73e Hemoglobin Exposed To No Under Anaerobic Conditions ; . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1RVW . 'R State Human Hemoglobin [alpha V96w], Carbonmonoxy' . . . . . 100.00 141 99.29 99.29 2.60e-74 . . . . 5809 1 . . PDB 1SDK . 'Cross-Linked, Carbonmonoxy Hemoglobin A' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1SDL . 'Cross-Linked, Carbonmonoxy Hemoglobin A' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1SHR . 'Crystal Structure Of Ferrocyanide Bound Human Hemoglobin A2 At 1.88a Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1SI4 . 'Crystal Structure Of Human Hemoglobin A2 (In R2 State) At 2.2 A Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1THB . 'Refinement Of A Partially Oxygenated T State Haemoglobin At 1.5 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1UIW . 'Crystal Structures Of Unliganded And Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82beta1 And Lys 82beta2' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1VWT . 'T State Human Hemoglobin [alpha V96w], Alpha Aquomet, Beta Deoxy' . . . . . 100.00 141 99.29 99.29 2.60e-74 . . . . 5809 1 . . PDB 1XXT . 'The T-To-T High Transitions In Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1XY0 . 'T-To-Thigh Transitions In Human Hemoglobin: Alphak40g Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 3.85e-74 . . . . 5809 1 . . PDB 1XYE . 'T-To-Thigh Transitions In Human Hemoglobin: Alpha Y42a Deoxy Low Salt' . . . . . 100.00 141 98.58 99.29 8.65e-74 . . . . 5809 1 . . PDB 1XZ2 . 'Wild-Type Hemoglobin Deoxy No-Salt' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1XZ4 . ; Intersubunit Interactions Associated With Tyr42alpha Stabilize The Quaternary-T Tetramer But Are Not Major Quaternary Constraints In Deoxyhemoglobin: Alphay42a Deoxyhemoglobin No-Salt ; . . . . . 100.00 141 98.58 99.29 8.65e-74 . . . . 5809 1 . . PDB 1XZ5 . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphal91a Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 2.95e-74 . . . . 5809 1 . . PDB 1XZ7 . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphar92a Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 6.05e-74 . . . . 5809 1 . . PDB 1XZU . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphad94g Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 4.91e-74 . . . . 5809 1 . . PDB 1XZV . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphap95a Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 5.80e-74 . . . . 5809 1 . . PDB 1Y01 . 'Crystal Structure Of Ahsp Bound To Fe(Ii) Alpha-Hemoglobin' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . PDB 1Y09 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphan97a Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 6.97e-74 . . . . 5809 1 . . PDB 1Y0A . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140a Deoxy Low-Salt' . . . . . 100.00 141 98.58 99.29 8.65e-74 . . . . 5809 1 . . PDB 1Y0C . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140f Deoxy Low-Salt' . . . . . 100.00 141 98.58 100.00 2.22e-74 . . . . 5809 1 . . PDB 1Y0D . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Desarg141alpha Deoxy Low-Salt' . . . . . 99.29 140 100.00 100.00 2.08e-74 . . . . 5809 1 . . PDB 1Y0T . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y0W . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y22 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y2Z . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav34g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y31 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y35 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y45 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y46 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4B . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4F . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4G . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4P . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4Q . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf42a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4R . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf45a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y4V . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betac93a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y5F . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betal96a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y5J . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y5K . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betad99a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y7C . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y7D . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y7G . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan102a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y7Z . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan108a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y83 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay145g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y85 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Deshis146beta Deoxy Low-Salt' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Y8W . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphar92a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 98.58 99.29 6.05e-74 . . . . 5809 1 . . PDB 1YDZ . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphay140f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 98.58 100.00 2.22e-74 . . . . 5809 1 . . PDB 1YE0 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YE1 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YE2 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YEN . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YEO . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YEQ . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Oxy (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YEU . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Oxy (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YEV . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Oxy (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YFF . 'Structure Of Human Carbonmonoxyhemoglobin C (Beta E6k): Two Quaternary States (R2 And R3) In One Crystal' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YG5 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YGD . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Alpha Zinc Beta Oxy (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YGF . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YH9 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YHE . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (5.0mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YHR . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (10.0mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YIE . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (2.2mm Ihp, 13% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YIH . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Oxy (2.2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YVQ . 'The Low Salt (Peg) Crystal Structure Of Co Hemoglobin E (Betae26k) Approaching Physiological Ph (Ph 7.5)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YVT . 'The High Salt (Phosphate) Crystal Structure Of Co Hemoglobin E (Glu26lys) At Physiological Ph (Ph 7.35)' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1YZI . 'A Novel Quaternary Structure Of Human Carbonmonoxy Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 1Z8U . 'Crystal Structure Of Oxidized Alpha Hemoglobin Bound To Ahsp' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . PDB 2D5Z . 'Crystal Structure Of T-State Human Hemoglobin Complexed With Three L35 Molecules' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2D60 . 'Crystal Structure Of Deoxy Human Hemoglobin Complexed With Two L35 Molecules' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2DN1 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Oxy Form' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2DN2 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Deoxy Form' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2DN3 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Carbonmonoxy Form' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2DXM . 'Neutron Structure Analysis Of Deoxy Human Hemoglobin' . . . . . 99.29 141 100.00 100.00 2.08e-74 . . . . 5809 1 . . PDB 2H35 . 'Solution Structure Of Human Normal Adult Hemoglobin' . . . . . 99.29 141 100.00 100.00 2.08e-74 . . . . 5809 1 . . PDB 2HBC . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HBD . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HBE . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HBF . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HBS . 'The High Resolution Crystal Structure Of Deoxyhemoglobin S' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HCO . 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HHD . 'Oxygen Affinity Modulation By The N-Termini Of The Beta- Chains In Human And Bovine Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2HHE . 'Oxygen Affinity Modulation By The N-Termini Of The Beta Chains In Human And Bovine Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 2YRS . 'Human Hemoglobin D Los Angeles: Crystal Structure' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 3D17 . 'A Triply Ligated Crystal Structure Of Relaxed State Human Hemoglobin' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 3HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 4HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PDB 6HBW . 'Crystal Structure Of Deoxy-Human Hemoglobin Beta6 Glu->trp' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . DBJ BAD97112 . 'alpha 2 globin variant [Homo sapiens]' . . . . . 100.00 142 99.29 100.00 1.91e-74 . . . . 5809 1 . . EMBL CAA23748 . 'alpha globin [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . EMBL CAA23750 . 'alpha 1 globin [Homo sapiens]' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . EMBL CAA23752 . 'hemoglobin alpha chain [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . EMBL CAA23774 . 'alpha-2-globin [Homo sapiens]' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . EMBL CAA25044 . 'unnamed protein product [Pan troglodytes]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . GenBank AAB59407 . 'hemoglobin alpha 2 [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . GenBank AAB59408 . 'hemoglobin alpha 1 [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . GenBank AAC72839 . 'alpha-2 globin [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . GenBank AAC97373 . 'alpha one globin [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . GenBank AAF72612 . 'alpha-2-globin [Homo sapiens]' . . . . . 100.00 142 99.29 100.00 9.25e-75 . . . . 5809 1 . . PRF 0907233A . 'hemoglobin alpha' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . PRF 610524A . 'hemoglobin alpha' . . . . . 100.00 141 99.29 100.00 1.05e-74 . . . . 5809 1 . . PRF 620479A . 'hemoglobin alpha' . . . . . 100.00 141 100.00 100.00 3.46e-75 . . . . 5809 1 . . REF NP_000508 . 'alpha 2 globin [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . REF NP_000549 . 'alpha 1 globin [Homo sapiens]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . REF NP_001036091 . 'alpha 1 globin [Pan troglodytes]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . REF NP_001036092 . 'alpha 2 globin [Pan troglodytes]' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . SWISS-PROT P01923 . 'Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin)' . . . . . 100.00 141 99.29 100.00 1.05e-74 . . . . 5809 1 . . SWISS-PROT P69905 . 'Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin)' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . SWISS-PROT P69906 . 'Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin)' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . SWISS-PROT P69907 . 'Hemoglobin subunit alpha (Hemoglobin alpha chain) (Alpha-globin)' . . . . . 100.00 142 100.00 100.00 3.43e-75 . . . . 5809 1 . . SWISS-PROT Q9TS35 . 'Hemoglobin subunit alpha-1 (Hemoglobin alpha-1 chain) (Alpha-1-globin)' . . . . . 100.00 142 98.58 99.29 9.65e-74 . . . . 5809 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hb A' abbreviation 5809 1 'Human hemoglobin A' common 5809 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 . VAL . 5809 1 2 . LEU . 5809 1 3 . SER . 5809 1 4 . PRO . 5809 1 5 . ALA . 5809 1 6 . ASP . 5809 1 7 . LYS . 5809 1 8 . THR . 5809 1 9 . ASN . 5809 1 10 . VAL . 5809 1 11 . LYS . 5809 1 12 . ALA . 5809 1 13 . ALA . 5809 1 14 . TRP . 5809 1 15 . GLY . 5809 1 16 . LYS . 5809 1 17 . VAL . 5809 1 18 . GLY . 5809 1 19 . ALA . 5809 1 20 . HIS . 5809 1 21 . ALA . 5809 1 22 . GLY . 5809 1 23 . GLU . 5809 1 24 . TYR . 5809 1 25 . GLY . 5809 1 26 . ALA . 5809 1 27 . GLU . 5809 1 28 . ALA . 5809 1 29 . LEU . 5809 1 30 . GLU . 5809 1 31 . ARG . 5809 1 32 . MET . 5809 1 33 . PHE . 5809 1 34 . LEU . 5809 1 35 . SER . 5809 1 36 . PHE . 5809 1 37 . PRO . 5809 1 38 . THR . 5809 1 39 . THR . 5809 1 40 . LYS . 5809 1 41 . THR . 5809 1 42 . TYR . 5809 1 43 . PHE . 5809 1 44 . PRO . 5809 1 45 . HIS . 5809 1 46 . PHE . 5809 1 47 . ASP . 5809 1 48 . LEU . 5809 1 49 . SER . 5809 1 50 . HIS . 5809 1 51 . GLY . 5809 1 52 . SER . 5809 1 53 . ALA . 5809 1 54 . GLN . 5809 1 55 . VAL . 5809 1 56 . LYS . 5809 1 57 . GLY . 5809 1 58 . HIS . 5809 1 59 . GLY . 5809 1 60 . LYS . 5809 1 61 . LYS . 5809 1 62 . VAL . 5809 1 63 . ALA . 5809 1 64 . ASP . 5809 1 65 . ALA . 5809 1 66 . LEU . 5809 1 67 . THR . 5809 1 68 . ASN . 5809 1 69 . ALA . 5809 1 70 . VAL . 5809 1 71 . ALA . 5809 1 72 . HIS . 5809 1 73 . VAL . 5809 1 74 . ASP . 5809 1 75 . ASP . 5809 1 76 . MET . 5809 1 77 . PRO . 5809 1 78 . ASN . 5809 1 79 . ALA . 5809 1 80 . LEU . 5809 1 81 . SER . 5809 1 82 . ALA . 5809 1 83 . LEU . 5809 1 84 . SER . 5809 1 85 . ASP . 5809 1 86 . LEU . 5809 1 87 . HIS . 5809 1 88 . ALA . 5809 1 89 . HIS . 5809 1 90 . LYS . 5809 1 91 . LEU . 5809 1 92 . ARG . 5809 1 93 . VAL . 5809 1 94 . ASP . 5809 1 95 . PRO . 5809 1 96 . VAL . 5809 1 97 . ASN . 5809 1 98 . PHE . 5809 1 99 . LYS . 5809 1 100 . LEU . 5809 1 101 . LEU . 5809 1 102 . SER . 5809 1 103 . HIS . 5809 1 104 . CYS . 5809 1 105 . LEU . 5809 1 106 . LEU . 5809 1 107 . VAL . 5809 1 108 . THR . 5809 1 109 . LEU . 5809 1 110 . ALA . 5809 1 111 . ALA . 5809 1 112 . HIS . 5809 1 113 . LEU . 5809 1 114 . PRO . 5809 1 115 . ALA . 5809 1 116 . GLU . 5809 1 117 . PHE . 5809 1 118 . THR . 5809 1 119 . PRO . 5809 1 120 . ALA . 5809 1 121 . VAL . 5809 1 122 . HIS . 5809 1 123 . ALA . 5809 1 124 . SER . 5809 1 125 . LEU . 5809 1 126 . ASP . 5809 1 127 . LYS . 5809 1 128 . PHE . 5809 1 129 . LEU . 5809 1 130 . ALA . 5809 1 131 . SER . 5809 1 132 . VAL . 5809 1 133 . SER . 5809 1 134 . THR . 5809 1 135 . VAL . 5809 1 136 . LEU . 5809 1 137 . THR . 5809 1 138 . SER . 5809 1 139 . LYS . 5809 1 140 . TYR . 5809 1 141 . ARG . 5809 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 . VAL 1 1 5809 1 . LEU 2 2 5809 1 . SER 3 3 5809 1 . PRO 4 4 5809 1 . ALA 5 5 5809 1 . ASP 6 6 5809 1 . LYS 7 7 5809 1 . THR 8 8 5809 1 . ASN 9 9 5809 1 . VAL 10 10 5809 1 . LYS 11 11 5809 1 . ALA 12 12 5809 1 . ALA 13 13 5809 1 . TRP 14 14 5809 1 . GLY 15 15 5809 1 . LYS 16 16 5809 1 . VAL 17 17 5809 1 . GLY 18 18 5809 1 . ALA 19 19 5809 1 . HIS 20 20 5809 1 . ALA 21 21 5809 1 . GLY 22 22 5809 1 . GLU 23 23 5809 1 . TYR 24 24 5809 1 . GLY 25 25 5809 1 . ALA 26 26 5809 1 . GLU 27 27 5809 1 . ALA 28 28 5809 1 . LEU 29 29 5809 1 . GLU 30 30 5809 1 . ARG 31 31 5809 1 . MET 32 32 5809 1 . PHE 33 33 5809 1 . LEU 34 34 5809 1 . SER 35 35 5809 1 . PHE 36 36 5809 1 . PRO 37 37 5809 1 . THR 38 38 5809 1 . THR 39 39 5809 1 . LYS 40 40 5809 1 . THR 41 41 5809 1 . TYR 42 42 5809 1 . PHE 43 43 5809 1 . PRO 44 44 5809 1 . HIS 45 45 5809 1 . PHE 46 46 5809 1 . ASP 47 47 5809 1 . LEU 48 48 5809 1 . SER 49 49 5809 1 . HIS 50 50 5809 1 . GLY 51 51 5809 1 . SER 52 52 5809 1 . ALA 53 53 5809 1 . GLN 54 54 5809 1 . VAL 55 55 5809 1 . LYS 56 56 5809 1 . GLY 57 57 5809 1 . HIS 58 58 5809 1 . GLY 59 59 5809 1 . LYS 60 60 5809 1 . LYS 61 61 5809 1 . VAL 62 62 5809 1 . ALA 63 63 5809 1 . ASP 64 64 5809 1 . ALA 65 65 5809 1 . LEU 66 66 5809 1 . THR 67 67 5809 1 . ASN 68 68 5809 1 . ALA 69 69 5809 1 . VAL 70 70 5809 1 . ALA 71 71 5809 1 . HIS 72 72 5809 1 . VAL 73 73 5809 1 . ASP 74 74 5809 1 . ASP 75 75 5809 1 . MET 76 76 5809 1 . PRO 77 77 5809 1 . ASN 78 78 5809 1 . ALA 79 79 5809 1 . LEU 80 80 5809 1 . SER 81 81 5809 1 . ALA 82 82 5809 1 . LEU 83 83 5809 1 . SER 84 84 5809 1 . ASP 85 85 5809 1 . LEU 86 86 5809 1 . HIS 87 87 5809 1 . ALA 88 88 5809 1 . HIS 89 89 5809 1 . LYS 90 90 5809 1 . LEU 91 91 5809 1 . ARG 92 92 5809 1 . VAL 93 93 5809 1 . ASP 94 94 5809 1 . PRO 95 95 5809 1 . VAL 96 96 5809 1 . ASN 97 97 5809 1 . PHE 98 98 5809 1 . LYS 99 99 5809 1 . LEU 100 100 5809 1 . LEU 101 101 5809 1 . SER 102 102 5809 1 . HIS 103 103 5809 1 . CYS 104 104 5809 1 . LEU 105 105 5809 1 . LEU 106 106 5809 1 . VAL 107 107 5809 1 . THR 108 108 5809 1 . LEU 109 109 5809 1 . ALA 110 110 5809 1 . ALA 111 111 5809 1 . HIS 112 112 5809 1 . LEU 113 113 5809 1 . PRO 114 114 5809 1 . ALA 115 115 5809 1 . GLU 116 116 5809 1 . PHE 117 117 5809 1 . THR 118 118 5809 1 . PRO 119 119 5809 1 . ALA 120 120 5809 1 . VAL 121 121 5809 1 . HIS 122 122 5809 1 . ALA 123 123 5809 1 . SER 124 124 5809 1 . LEU 125 125 5809 1 . ASP 126 126 5809 1 . LYS 127 127 5809 1 . PHE 128 128 5809 1 . LEU 129 129 5809 1 . ALA 130 130 5809 1 . SER 131 131 5809 1 . VAL 132 132 5809 1 . SER 133 133 5809 1 . THR 134 134 5809 1 . VAL 135 135 5809 1 . LEU 136 136 5809 1 . THR 137 137 5809 1 . SER 138 138 5809 1 . LYS 139 139 5809 1 . TYR 140 140 5809 1 . ARG 141 141 5809 1 stop_ save_ save_entity_CYN _Entity.Sf_category entity _Entity.Sf_framecode entity_CYN _Entity.Entry_ID 5809 _Entity.ID 2 _Entity.BMRB_code CYN _Entity.Name 'CYANIDE ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CYN _Entity.Nonpolymer_comp_label $chem_comp_CYN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26.017 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYANIDE ION' BMRB 5809 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYANIDE ION' BMRB 5809 2 CYN 'Three letter code' 5809 2 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 1 CYN $chem_comp_CYN 5809 2 stop_ save_ save_HEM_ox _Entity.Sf_category entity _Entity.Sf_framecode HEM_ox _Entity.Entry_ID 5809 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _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 . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_HEM_ox _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HEME synonym 5809 3 'PROTOPORPHYRIN IX CONTAINING FE' common 5809 3 heme abbreviation 5809 3 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 . HEM_ox . 5809 3 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 . HEM_ox 1 1 5809 3 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 5809 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Hb_A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5809 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 5809 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Hb_A . 'purified from the natural source' . . . . . . . . . . . . . . . . 5809 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYN _Chem_comp.Entry_ID 5809 _Chem_comp.ID CYN _Chem_comp.Provenance PDB _Chem_comp.Name 'CYANIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CYN _Chem_comp.PDB_code CYN _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 CN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CYN _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 2 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/CN/c1-2/q-1 _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 'C N' _Chem_comp.Formula_weight 26.017 _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 1B0B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/CN/c1-2/q-1 InChI InChI 1.03 5809 CYN XFXPMWWXUTWYJX-UHFFFAOYSA-N InChIKey InChI 1.03 5809 CYN [C-]#N SMILES ACDLabs 10.04 5809 CYN [C-]#N SMILES CACTVS 3.341 5809 CYN [C-]#N SMILES 'OpenEye OEToolkits' 1.5.0 5809 CYN [C-]#N SMILES_CANONICAL CACTVS 3.341 5809 CYN [C-]#N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5809 CYN 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 cyanide 'SYSTEMATIC NAME' ACDLabs 10.04 5809 CYN cyanide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5809 CYN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N -1 . . . 1 no no . . . . 6.708 . -5.042 . 17.519 . 0.000 0.000 -0.611 1 . 5809 CYN N N N N . N . . N 0 . . . 1 no no . . . . 6.693 . -5.522 . 16.471 . 0.000 0.000 0.524 2 . 5809 CYN 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 . TRIP C N no N 1 . 5809 CYN stop_ save_ save_chem_comp_HEM_ox _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM_ox _Chem_comp.Entry_ID 5809 _Chem_comp.ID HEM_ox _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code HEM_ox _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 N4 O4 FE1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'PROTOPORPHYRIN IX CONTAINING FE' common 5809 HEM_ox heme abbreviation 5809 HEM_ox 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 C1A . C1A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C1B . C1B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C1C . C1C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C1D . C1D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C2A . C2A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C2B . C2B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C2C . C2C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C2D . C2D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C3A . C3A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C3B . C3B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C3C . C3C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C3D . C3D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C4A . C4A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C4B . C4B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C4C . C4C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox C4D . C4D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CAA . CAA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CAB . CAB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CAC . CAC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CAD . CAD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CBA . CBA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CBB . CBB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CBC . CBC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CBD . CBD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CGA . CGA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CGD . CGD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CHA . CHA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CHB . CHB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CHC . CHC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CHD . CHD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CMA . CMA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CMB . CMB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CMC . CMC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox CMD . CMD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox FE . FE . . FE . . . 3+ . 3+ 1 . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HAA . 1HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HAD . 1HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HBA . 1HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HBB . 1HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HBC . 1HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HBD . 1HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HMA . 1HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HMB . 1HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HMC . 1HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 1HMD . 1HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HAA . 2HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HAD . 2HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HBA . 2HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HBB . 2HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HBC . 2HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HBD . 2HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HMA . 2HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HMB . 2HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HMC . 2HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 2HMD . 2HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 3HMA . 3HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 3HMB . 3HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 3HMC . 3HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox 3HMD . 3HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox H2A . H2A . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox H2D . H2D . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HAB . HAB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HAC . HAC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HHA . HHA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HHB . HHB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HHC . HHC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox HHD . HHD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox NA . 'N A' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox NB . 'N B' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox NC . 'N C' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox ND . 'N D' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox O1A . O1A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox O1D . O1D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox O2A . O2A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox O2D . O2D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 5809 HEM_ox stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . FE . 5809 HEM_ox . CHA . 5809 HEM_ox . CHB . 5809 HEM_ox . CHC . 5809 HEM_ox . CHD . 5809 HEM_ox . NA . 5809 HEM_ox . C1A . 5809 HEM_ox . C2A . 5809 HEM_ox . C3A . 5809 HEM_ox . C4A . 5809 HEM_ox . CMA . 5809 HEM_ox . CAA . 5809 HEM_ox . CBA . 5809 HEM_ox . CGA . 5809 HEM_ox . O1A . 5809 HEM_ox . O2A . 5809 HEM_ox . NB . 5809 HEM_ox . C1B . 5809 HEM_ox . C2B . 5809 HEM_ox . C3B . 5809 HEM_ox . C4B . 5809 HEM_ox . CMB . 5809 HEM_ox . CAB . 5809 HEM_ox . CBB . 5809 HEM_ox . NC . 5809 HEM_ox . C1C . 5809 HEM_ox . C2C . 5809 HEM_ox . C3C . 5809 HEM_ox . C4C . 5809 HEM_ox . CMC . 5809 HEM_ox . CAC . 5809 HEM_ox . CBC . 5809 HEM_ox . ND . 5809 HEM_ox . C1D . 5809 HEM_ox . C2D . 5809 HEM_ox . C3D . 5809 HEM_ox . C4D . 5809 HEM_ox . CMD . 5809 HEM_ox . CAD . 5809 HEM_ox . CBD . 5809 HEM_ox . CGD . 5809 HEM_ox . O1D . 5809 HEM_ox . O2D . 5809 HEM_ox . HHA . 5809 HEM_ox . HHB . 5809 HEM_ox . HHC . 5809 HEM_ox . HHD . 5809 HEM_ox . 1HMA . 5809 HEM_ox . 2HMA . 5809 HEM_ox . 3HMA . 5809 HEM_ox . 1HAA . 5809 HEM_ox . 2HAA . 5809 HEM_ox . 1HBA . 5809 HEM_ox . 2HBA . 5809 HEM_ox . H2A . 5809 HEM_ox . 1HMB . 5809 HEM_ox . 2HMB . 5809 HEM_ox . 3HMB . 5809 HEM_ox . HAB . 5809 HEM_ox . 1HBB . 5809 HEM_ox . 2HBB . 5809 HEM_ox . 1HMC . 5809 HEM_ox . 2HMC . 5809 HEM_ox . 3HMC . 5809 HEM_ox . HAC . 5809 HEM_ox . 1HBC . 5809 HEM_ox . 2HBC . 5809 HEM_ox . 1HMD . 5809 HEM_ox . 2HMD . 5809 HEM_ox . 3HMD . 5809 HEM_ox . 1HAD . 5809 HEM_ox . 2HAD . 5809 HEM_ox . 1HBD . 5809 HEM_ox . 2HBD . 5809 HEM_ox . H2D . 5809 HEM_ox 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 FE NA . . . . 5809 HEM_ox 2 . SING FE NB . . . . 5809 HEM_ox 3 . SING FE NC . . . . 5809 HEM_ox 4 . SING FE ND . . . . 5809 HEM_ox 5 . DOUB CHA C1A . . . . 5809 HEM_ox 6 . SING CHA C4D . . . . 5809 HEM_ox 7 . SING CHA HHA . . . . 5809 HEM_ox 8 . DOUB CHB C4A . . . . 5809 HEM_ox 9 . SING CHB C1B . . . . 5809 HEM_ox 10 . SING CHB HHB . . . . 5809 HEM_ox 11 . DOUB CHC C4B . . . . 5809 HEM_ox 12 . SING CHC C1C . . . . 5809 HEM_ox 13 . SING CHC HHC . . . . 5809 HEM_ox 14 . SING CHD C4C . . . . 5809 HEM_ox 15 . DOUB CHD C1D . . . . 5809 HEM_ox 16 . SING CHD HHD . . . . 5809 HEM_ox 17 . SING NA C1A . . . . 5809 HEM_ox 18 . SING NA C4A . . . . 5809 HEM_ox 19 . SING C1A C2A . . . . 5809 HEM_ox 20 . DOUB C2A C3A . . . . 5809 HEM_ox 21 . SING C2A CAA . . . . 5809 HEM_ox 22 . SING C3A C4A . . . . 5809 HEM_ox 23 . SING C3A CMA . . . . 5809 HEM_ox 24 . SING CMA 1HMA . . . . 5809 HEM_ox 25 . SING CMA 2HMA . . . . 5809 HEM_ox 26 . SING CMA 3HMA . . . . 5809 HEM_ox 27 . SING CAA CBA . . . . 5809 HEM_ox 28 . SING CAA 1HAA . . . . 5809 HEM_ox 29 . SING CAA 2HAA . . . . 5809 HEM_ox 30 . SING CBA CGA . . . . 5809 HEM_ox 31 . SING CBA 1HBA . . . . 5809 HEM_ox 32 . SING CBA 2HBA . . . . 5809 HEM_ox 33 . DOUB CGA O1A . . . . 5809 HEM_ox 34 . SING CGA O2A . . . . 5809 HEM_ox 35 . SING O2A H2A . . . . 5809 HEM_ox 36 . DOUB NB C1B . . . . 5809 HEM_ox 37 . SING NB C4B . . . . 5809 HEM_ox 38 . SING C1B C2B . . . . 5809 HEM_ox 39 . DOUB C2B C3B . . . . 5809 HEM_ox 40 . SING C2B CMB . . . . 5809 HEM_ox 41 . SING C3B C4B . . . . 5809 HEM_ox 42 . SING C3B CAB . . . . 5809 HEM_ox 43 . SING CMB 1HMB . . . . 5809 HEM_ox 44 . SING CMB 2HMB . . . . 5809 HEM_ox 45 . SING CMB 3HMB . . . . 5809 HEM_ox 46 . DOUB CAB CBB . . . . 5809 HEM_ox 47 . SING CAB HAB . . . . 5809 HEM_ox 48 . SING CBB 1HBB . . . . 5809 HEM_ox 49 . SING CBB 2HBB . . . . 5809 HEM_ox 50 . SING NC C1C . . . . 5809 HEM_ox 51 . SING NC C4C . . . . 5809 HEM_ox 52 . DOUB C1C C2C . . . . 5809 HEM_ox 53 . SING C2C C3C . . . . 5809 HEM_ox 54 . SING C2C CMC . . . . 5809 HEM_ox 55 . DOUB C3C C4C . . . . 5809 HEM_ox 56 . SING C3C CAC . . . . 5809 HEM_ox 57 . SING CMC 1HMC . . . . 5809 HEM_ox 58 . SING CMC 2HMC . . . . 5809 HEM_ox 59 . SING CMC 3HMC . . . . 5809 HEM_ox 60 . DOUB CAC CBC . . . . 5809 HEM_ox 61 . SING CAC HAC . . . . 5809 HEM_ox 62 . SING CBC 1HBC . . . . 5809 HEM_ox 63 . SING CBC 2HBC . . . . 5809 HEM_ox 64 . SING ND C1D . . . . 5809 HEM_ox 65 . DOUB ND C4D . . . . 5809 HEM_ox 66 . SING C1D C2D . . . . 5809 HEM_ox 67 . DOUB C2D C3D . . . . 5809 HEM_ox 68 . SING C2D CMD . . . . 5809 HEM_ox 69 . SING C3D C4D . . . . 5809 HEM_ox 70 . SING C3D CAD . . . . 5809 HEM_ox 71 . SING CMD 1HMD . . . . 5809 HEM_ox 72 . SING CMD 2HMD . . . . 5809 HEM_ox 73 . SING CMD 3HMD . . . . 5809 HEM_ox 74 . SING CAD CBD . . . . 5809 HEM_ox 75 . SING CAD 1HAD . . . . 5809 HEM_ox 76 . SING CAD 2HAD . . . . 5809 HEM_ox 77 . SING CBD CGD . . . . 5809 HEM_ox 78 . SING CBD 1HBD . . . . 5809 HEM_ox 79 . SING CBD 2HBD . . . . 5809 HEM_ox 80 . DOUB CGD O1D . . . . 5809 HEM_ox 81 . SING CGD O2D . . . . 5809 HEM_ox 82 . SING O2D H2D . . . . 5809 HEM_ox stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 5809 _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 'Human hemoglobin A' . . . 1 $Hb_A . . 2 1 3 mM . . . . 5809 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5809 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.4 0.2 n/a 5809 1 temperature 303 1 K 5809 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 5809 _Sample_condition_list.ID 2 _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 8.4 0.2 n/a 5809 2 temperature 303 1 K 5809 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5809 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5809 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model Omega _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5809 _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 NMR_spectrometer_1 Bruker Avance . 500 . . . 5809 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 5809 1 3 NMR_spectrometer_3 GE Omega . 600 . . . 5809 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 5809 _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 WEFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5809 1 2 '1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5809 1 3 '1H WEFT-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5809 1 4 '1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5809 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 5809 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5809 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _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 $sample1 . 5809 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 20 20 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 5809 1 2 . 1 1 20 20 HIS HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 1 3 . 1 1 20 20 HIS HB2 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1 4 . 1 1 20 20 HIS HB3 H 1 2.05 0.01 . 2 . . . . . . . . 5809 1 5 . 1 1 20 20 HIS HD2 H 1 7.32 0.01 . 1 . . . . . . . . 5809 1 6 . 1 1 20 20 HIS HE1 H 1 8.72 0.01 . 1 . . . . . . . . 5809 1 7 . 1 1 21 21 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 5809 1 8 . 1 1 21 21 ALA HA H 1 3.19 0.01 . 1 . . . . . . . . 5809 1 9 . 1 1 21 21 ALA HB1 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 10 . 1 1 21 21 ALA HB2 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 11 . 1 1 21 21 ALA HB3 H 1 1.18 0.01 . 1 . . . . . . . . 5809 1 12 . 1 1 22 22 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5809 1 13 . 1 1 22 22 GLY HA2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 14 . 1 1 22 22 GLY HA3 H 1 3.72 0.01 . 1 . . . . . . . . 5809 1 15 . 1 1 23 23 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 5809 1 16 . 1 1 23 23 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5809 1 17 . 1 1 24 24 TYR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 18 . 1 1 25 25 GLY H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 19 . 1 1 25 25 GLY HA2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 20 . 1 1 25 25 GLY HA3 H 1 4.42 0.01 . 2 . . . . . . . . 5809 1 21 . 1 1 26 26 ALA H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 22 . 1 1 26 26 ALA HA H 1 5 0.01 . 1 . . . . . . . . 5809 1 23 . 1 1 26 26 ALA HB1 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 24 . 1 1 26 26 ALA HB2 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 25 . 1 1 26 26 ALA HB3 H 1 2.1 0.01 . 1 . . . . . . . . 5809 1 26 . 1 1 27 27 GLU H H 1 8.82 0.01 . 1 . . . . . . . . 5809 1 27 . 1 1 28 28 ALA H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 28 . 1 1 28 28 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 29 . 1 1 28 28 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 30 . 1 1 28 28 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 31 . 1 1 28 28 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 32 . 1 1 29 29 LEU H H 1 9.01 0.01 . 1 . . . . . . . . 5809 1 33 . 1 1 29 29 LEU HA H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 34 . 1 1 29 29 LEU HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1 35 . 1 1 29 29 LEU HB3 H 1 2.6 0.01 . 1 . . . . . . . . 5809 1 36 . 1 1 29 29 LEU HG H 1 5 0.01 . 1 . . . . . . . . 5809 1 37 . 1 1 29 29 LEU HD11 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 38 . 1 1 29 29 LEU HD12 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 39 . 1 1 29 29 LEU HD13 H 1 5.28 0.01 . 1 . . . . . . . . 5809 1 40 . 1 1 29 29 LEU HD21 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 41 . 1 1 29 29 LEU HD22 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 42 . 1 1 29 29 LEU HD23 H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 43 . 1 1 30 30 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 5809 1 44 . 1 1 31 31 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5809 1 45 . 1 1 31 31 ARG HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 46 . 1 1 32 32 MET H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1 47 . 1 1 33 33 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 1 48 . 1 1 33 33 PHE HA H 1 4.8 0.01 . 1 . . . . . . . . 5809 1 49 . 1 1 33 33 PHE HB2 H 1 3.3 0.01 . 1 . . . . . . . . 5809 1 50 . 1 1 33 33 PHE HB3 H 1 3.68 0.01 . 1 . . . . . . . . 5809 1 51 . 1 1 33 33 PHE HD1 H 1 8 0.01 . 1 . . . . . . . . 5809 1 52 . 1 1 33 33 PHE HE1 H 1 7.51 0.01 . 1 . . . . . . . . 5809 1 53 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 54 . 1 1 34 34 LEU H H 1 8.5 0.01 . 1 . . . . . . . . 5809 1 55 . 1 1 34 34 LEU HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1 56 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 57 . 1 1 35 35 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1 58 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 1 59 . 1 1 35 35 SER HB3 H 1 3.35 0.01 . 2 . . . . . . . . 5809 1 60 . 1 1 36 36 PHE H H 1 8.33 0.01 . 1 . . . . . . . . 5809 1 61 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1 62 . 1 1 36 36 PHE HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5809 1 63 . 1 1 36 36 PHE HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1 64 . 1 1 36 36 PHE HD1 H 1 7.12 0.01 . 1 . . . . . . . . 5809 1 65 . 1 1 36 36 PHE HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5809 1 66 . 1 1 36 36 PHE HZ H 1 7.16 0.01 . 1 . . . . . . . . 5809 1 67 . 1 1 37 37 PRO HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 68 . 1 1 38 38 THR H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 69 . 1 1 38 38 THR HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 70 . 1 1 38 38 THR HB H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 71 . 1 1 38 38 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 72 . 1 1 38 38 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 73 . 1 1 38 38 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 74 . 1 1 39 39 THR H H 1 8.65 0.01 . 1 . . . . . . . . 5809 1 75 . 1 1 39 39 THR HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1 76 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 77 . 1 1 39 39 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 78 . 1 1 39 39 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 79 . 1 1 39 39 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 5809 1 80 . 1 1 40 40 LYS H H 1 6.23 0.01 . 1 . . . . . . . . 5809 1 81 . 1 1 40 40 LYS HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 82 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1 83 . 1 1 41 41 THR HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1 84 . 1 1 41 41 THR HB H 1 3.78 0.01 . 5 . . . . . . . . 5809 1 85 . 1 1 41 41 THR HG21 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 86 . 1 1 41 41 THR HG22 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 87 . 1 1 41 41 THR HG23 H 1 0.6 0.01 . 1 . . . . . . . . 5809 1 88 . 1 1 42 42 TYR H H 1 6.88 0.01 . 1 . . . . . . . . 5809 1 89 . 1 1 42 42 TYR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 1 90 . 1 1 42 42 TYR HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 91 . 1 1 42 42 TYR HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 92 . 1 1 42 42 TYR HD1 H 1 6.17 0.01 . 1 . . . . . . . . 5809 1 93 . 1 1 42 42 TYR HE2 H 1 5.96 0.01 . 1 . . . . . . . . 5809 1 94 . 1 1 42 42 TYR HH H 1 6.88 0.01 . 2 . . . . . . . . 5809 1 95 . 1 1 43 43 PHE H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 96 . 1 1 43 43 PHE HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 97 . 1 1 43 43 PHE HB2 H 1 3.2 0.01 . 1 . . . . . . . . 5809 1 98 . 1 1 43 43 PHE HB3 H 1 2.75 0.01 . 1 . . . . . . . . 5809 1 99 . 1 1 43 43 PHE HD1 H 1 6.84 0.2 . 1 . . . . . . . . 5809 1 100 . 1 1 43 43 PHE HE2 H 1 8.92 0.2 . 1 . . . . . . . . 5809 1 101 . 1 1 43 43 PHE HZ H 1 13.96 0.3 . 1 . . . . . . . . 5809 1 102 . 1 1 44 44 PRO HA H 1 4.55 0.01 . 1 . . . . . . . . 5809 1 103 . 1 1 45 45 HIS H H 1 8.95 0.01 . 1 . . . . . . . . 5809 1 104 . 1 1 45 45 HIS HA H 1 4.88 0.01 . 1 . . . . . . . . 5809 1 105 . 1 1 45 45 HIS HB2 H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 106 . 1 1 45 45 HIS HB3 H 1 3.1 0.01 . 1 . . . . . . . . 5809 1 107 . 1 1 45 45 HIS HD2 H 1 7.18 0.01 . 1 . . . . . . . . 5809 1 108 . 1 1 46 46 PHE H H 1 7.7 0.01 . 1 . . . . . . . . 5809 1 109 . 1 1 46 46 PHE HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1 110 . 1 1 46 46 PHE HB2 H 1 3.78 0.01 . 1 . . . . . . . . 5809 1 111 . 1 1 46 46 PHE HB3 H 1 2.53 0.01 . 1 . . . . . . . . 5809 1 112 . 1 1 46 46 PHE HD1 H 1 7 0.01 . 1 . . . . . . . . 5809 1 113 . 1 1 46 46 PHE HE2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 1 114 . 1 1 46 46 PHE HZ H 1 7.2 0.01 . 1 . . . . . . . . 5809 1 115 . 1 1 47 47 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 116 . 1 1 47 47 ASP HA H 1 4.55 0.01 . 2 . . . . . . . . 5809 1 117 . 1 1 47 47 ASP HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5809 1 118 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 1 119 . 1 1 48 48 LEU HA H 1 4.7 0.01 . 2 . . . . . . . . 5809 1 120 . 1 1 49 49 SER H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 121 . 1 1 49 49 SER HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1 122 . 1 1 49 49 SER HB2 H 1 4.02 0.01 . 2 . . . . . . . . 5809 1 123 . 1 1 49 49 SER HB3 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 124 . 1 1 50 50 HIS H H 1 8.8 0.01 . 1 . . . . . . . . 5809 1 125 . 1 1 50 50 HIS HA H 1 5.3 0.01 . 1 . . . . . . . . 5809 1 126 . 1 1 50 50 HIS HB2 H 1 3.51 0.01 . 2 . . . . . . . . 5809 1 127 . 1 1 50 50 HIS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5809 1 128 . 1 1 50 50 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 129 . 1 1 51 51 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 130 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 131 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 132 . 1 1 52 52 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1 133 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 1 134 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 1 135 . 1 1 53 53 ALA H H 1 9.1 0.01 . 1 . . . . . . . . 5809 1 136 . 1 1 53 53 ALA HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 137 . 1 1 53 53 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 138 . 1 1 53 53 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 139 . 1 1 53 53 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 140 . 1 1 54 54 GLN H H 1 8.6 0.01 . 1 . . . . . . . . 5809 1 141 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 142 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 1 143 . 1 1 55 55 VAL HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 144 . 1 1 55 55 VAL HB H 1 2.75 0.01 . 1 . . . . . . . . 5809 1 145 . 1 1 55 55 VAL HG11 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 146 . 1 1 55 55 VAL HG12 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 147 . 1 1 55 55 VAL HG13 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 148 . 1 1 55 55 VAL HG21 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 149 . 1 1 55 55 VAL HG22 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 150 . 1 1 55 55 VAL HG23 H 1 1.93 0.01 . 2 . . . . . . . . 5809 1 151 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 152 . 1 1 57 57 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 5809 1 153 . 1 1 58 58 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 5809 1 154 . 1 1 58 58 HIS HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 155 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 1 156 . 1 1 58 58 HIS HB3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 157 . 1 1 58 58 HIS HD2 H 1 12.79 0.3 . 1 . . . . . . . . 5809 1 158 . 1 1 58 58 HIS HE1 H 1 0.75 0.3 . 1 . . . . . . . . 5809 1 159 . 1 1 59 59 GLY H H 1 9.84 0.01 . 1 . . . . . . . . 5809 1 160 . 1 1 59 59 GLY HA2 H 1 4.32 0.01 . 1 . . . . . . . . 5809 1 161 . 1 1 59 59 GLY HA3 H 1 5 0.01 . 1 . . . . . . . . 5809 1 162 . 1 1 60 60 LYS H H 1 7.37 0.01 . 1 . . . . . . . . 5809 1 163 . 1 1 60 60 LYS HA H 1 3.85 0.01 . 1 . . . . . . . . 5809 1 164 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 1 165 . 1 1 61 61 LYS H H 1 6.62 0.01 . 1 . . . . . . . . 5809 1 166 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1 167 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 1 168 . 1 1 61 61 LYS HG2 H 1 0.34 0.01 . 4 . . . . . . . . 5809 1 169 . 1 1 61 61 LYS HG3 H 1 0.02 0.01 . 4 . . . . . . . . 5809 1 170 . 1 1 61 61 LYS HD2 H 1 0.45 0.01 . 4 . . . . . . . . 5809 1 171 . 1 1 61 61 LYS HE2 H 1 1.6 0.01 . 4 . . . . . . . . 5809 1 172 . 1 1 61 61 LYS HE3 H 1 0.8 0.01 . 4 . . . . . . . . 5809 1 173 . 1 1 62 62 VAL H H 1 6.97 0.01 . 2 . . . . . . . . 5809 1 174 . 1 1 62 62 VAL HA H 1 -0.4 0.01 . 1 . . . . . . . . 5809 1 175 . 1 1 62 62 VAL HB H 1 2.07 0.01 . 1 . . . . . . . . 5809 1 176 . 1 1 62 62 VAL HG11 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 177 . 1 1 62 62 VAL HG12 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 178 . 1 1 62 62 VAL HG13 H 1 0.2 0.3 . 1 . . . . . . . . 5809 1 179 . 1 1 62 62 VAL HG21 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 180 . 1 1 62 62 VAL HG22 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 181 . 1 1 62 62 VAL HG23 H 1 1.18 0.3 . 1 . . . . . . . . 5809 1 182 . 1 1 63 63 ALA H H 1 7.75 0.01 . 1 . . . . . . . . 5809 1 183 . 1 1 63 63 ALA HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 184 . 1 1 63 63 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 185 . 1 1 63 63 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 186 . 1 1 63 63 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 187 . 1 1 64 64 ASP H H 1 8.12 0.01 . 1 . . . . . . . . 5809 1 188 . 1 1 64 64 ASP HA H 1 4.02 0.01 . 1 . . . . . . . . 5809 1 189 . 1 1 64 64 ASP HB2 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1 190 . 1 1 65 65 ALA H H 1 6.72 0.01 . 1 . . . . . . . . 5809 1 191 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 1 192 . 1 1 65 65 ALA HB1 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 193 . 1 1 65 65 ALA HB2 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 194 . 1 1 65 65 ALA HB3 H 1 0.02 0.01 . 1 . . . . . . . . 5809 1 195 . 1 1 66 66 LEU H H 1 7.23 0.01 . 1 . . . . . . . . 5809 1 196 . 1 1 66 66 LEU HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 1 197 . 1 1 67 67 THR H H 1 8.61 0.01 . 1 . . . . . . . . 5809 1 198 . 1 1 67 67 THR HA H 1 3.5 0.01 . 1 . . . . . . . . 5809 1 199 . 1 1 67 67 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 200 . 1 1 67 67 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 201 . 1 1 67 67 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 202 . 1 1 67 67 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 1 203 . 1 1 68 68 ASN H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 204 . 1 1 68 68 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 5809 1 205 . 1 1 68 68 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5809 1 206 . 1 1 68 68 ASN HB3 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1 207 . 1 1 69 69 ALA H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 208 . 1 1 69 69 ALA HA H 1 3.8 0.01 . 1 . . . . . . . . 5809 1 209 . 1 1 69 69 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 210 . 1 1 69 69 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 211 . 1 1 69 69 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5809 1 212 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 213 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 1 214 . 1 1 70 70 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 1 215 . 1 1 70 70 VAL HG11 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 216 . 1 1 70 70 VAL HG12 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 217 . 1 1 70 70 VAL HG13 H 1 0.6 0.01 . 2 . . . . . . . . 5809 1 218 . 1 1 70 70 VAL HG21 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 219 . 1 1 70 70 VAL HG22 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 220 . 1 1 70 70 VAL HG23 H 1 -0.13 0.01 . 2 . . . . . . . . 5809 1 221 . 1 1 71 71 ALA H H 1 7.58 0.01 . 1 . . . . . . . . 5809 1 222 . 1 1 71 71 ALA HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 223 . 1 1 71 71 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 224 . 1 1 71 71 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 225 . 1 1 71 71 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 1 226 . 1 1 72 72 HIS H H 1 7.55 0.01 . 1 . . . . . . . . 5809 1 227 . 1 1 72 72 HIS HB2 H 1 2.65 0.01 . 2 . . . . . . . . 5809 1 228 . 1 1 72 72 HIS HB3 H 1 2.55 0.01 . 2 . . . . . . . . 5809 1 229 . 1 1 72 72 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 1 230 . 1 1 73 73 VAL H H 1 6.66 0.01 . 1 . . . . . . . . 5809 1 231 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 1 232 . 1 1 73 73 VAL HB H 1 2.43 0.01 . 1 . . . . . . . . 5809 1 233 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 234 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 235 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 1 236 . 1 1 73 73 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 237 . 1 1 73 73 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 238 . 1 1 73 73 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . 5809 1 239 . 1 1 74 74 ASP H H 1 8.26 0.01 . 1 . . . . . . . . 5809 1 240 . 1 1 74 74 ASP HB2 H 1 2.56 0.01 . 2 . . . . . . . . 5809 1 241 . 1 1 75 75 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 242 . 1 1 75 75 ASP HB2 H 1 2.7 0.01 . 2 . . . . . . . . 5809 1 243 . 1 1 76 76 MET H H 1 8.68 0.01 . 1 . . . . . . . . 5809 1 244 . 1 1 76 76 MET HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 1 245 . 1 1 77 77 PRO HA H 1 4.11 0.01 . 2 . . . . . . . . 5809 1 246 . 1 1 78 78 ASN H H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 247 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 1 248 . 1 1 78 78 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5809 1 249 . 1 1 79 79 ALA H H 1 8.04 0.01 . 1 . . . . . . . . 5809 1 250 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 1 251 . 1 1 79 79 ALA HB1 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 252 . 1 1 79 79 ALA HB2 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 253 . 1 1 79 79 ALA HB3 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 254 . 1 1 80 80 LEU H H 1 8.21 0.01 . 1 . . . . . . . . 5809 1 255 . 1 1 80 80 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 1 256 . 1 1 81 81 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 257 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 258 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 1 259 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 1 260 . 1 1 82 82 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1 261 . 1 1 82 82 ALA HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 262 . 1 1 82 82 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 263 . 1 1 82 82 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 264 . 1 1 82 82 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 5809 1 265 . 1 1 83 83 LEU H H 1 8.97 0.01 . 1 . . . . . . . . 5809 1 266 . 1 1 83 83 LEU HA H 1 7.38 0.01 . 1 . . . . . . . . 5809 1 267 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 268 . 1 1 83 83 LEU HB3 H 1 3.63 0.01 . 1 . . . . . . . . 5809 1 269 . 1 1 83 83 LEU HG H 1 2.67 0.01 . 1 . . . . . . . . 5809 1 270 . 1 1 83 83 LEU HD11 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 271 . 1 1 83 83 LEU HD12 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 272 . 1 1 83 83 LEU HD13 H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 273 . 1 1 83 83 LEU HD21 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 274 . 1 1 83 83 LEU HD22 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 275 . 1 1 83 83 LEU HD23 H 1 1.23 0.01 . 1 . . . . . . . . 5809 1 276 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 1 277 . 1 1 84 84 SER HA H 1 6.94 0.01 . 1 . . . . . . . . 5809 1 278 . 1 1 84 84 SER HB2 H 1 5.13 0.01 . 1 . . . . . . . . 5809 1 279 . 1 1 84 84 SER HB3 H 1 5.2 0.01 . 1 . . . . . . . . 5809 1 280 . 1 1 85 85 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 5809 1 281 . 1 1 85 85 ASP HA H 1 5.4 0.01 . 1 . . . . . . . . 5809 1 282 . 1 1 85 85 ASP HB2 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1 283 . 1 1 85 85 ASP HB3 H 1 3.76 0.01 . 1 . . . . . . . . 5809 1 284 . 1 1 86 86 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 5809 1 285 . 1 1 86 86 LEU HA H 1 5.74 0.01 . 1 . . . . . . . . 5809 1 286 . 1 1 86 86 LEU HB2 H 1 6.18 0.01 . 1 . . . . . . . . 5809 1 287 . 1 1 86 86 LEU HB3 H 1 3.81 0.01 . 1 . . . . . . . . 5809 1 288 . 1 1 86 86 LEU HG H 1 5.07 0.01 . 1 . . . . . . . . 5809 1 289 . 1 1 86 86 LEU HD11 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 290 . 1 1 86 86 LEU HD12 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 291 . 1 1 86 86 LEU HD13 H 1 1.98 0.01 . 1 . . . . . . . . 5809 1 292 . 1 1 86 86 LEU HD21 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 293 . 1 1 86 86 LEU HD22 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 294 . 1 1 86 86 LEU HD23 H 1 1.65 0.01 . 1 . . . . . . . . 5809 1 295 . 1 1 87 87 HIS H H 1 13.08 0.1 . 1 . . . . . . . . 5809 1 296 . 1 1 87 87 HIS HA H 1 7.83 0.4 . 1 . . . . . . . . 5809 1 297 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 1 298 . 1 1 87 87 HIS HB3 H 1 6.76 0.6 . 1 . . . . . . . . 5809 1 299 . 1 1 87 87 HIS HD2 H 1 17.1 0.4 . 1 . . . . . . . . 5809 1 300 . 1 1 87 87 HIS HE1 H 1 -2.2 3 . 1 . . . . . . . . 5809 1 301 . 1 1 87 87 HIS HE2 H 1 21.1 0.3 . 1 . . . . . . . . 5809 1 302 . 1 1 88 88 ALA H H 1 10.96 0.01 . 1 . . . . . . . . 5809 1 303 . 1 1 88 88 ALA HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 1 304 . 1 1 88 88 ALA HB1 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 305 . 1 1 88 88 ALA HB2 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 306 . 1 1 88 88 ALA HB3 H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 307 . 1 1 89 89 HIS H H 1 8.74 0.01 . 1 . . . . . . . . 5809 1 308 . 1 1 89 89 HIS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1 309 . 1 1 89 89 HIS HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1 310 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 1 311 . 1 1 89 89 HIS HD2 H 1 7.69 0.01 . 1 . . . . . . . . 5809 1 312 . 1 1 90 90 LYS H H 1 8.4 0.01 . 1 . . . . . . . . 5809 1 313 . 1 1 90 90 LYS HA H 1 5.33 0.01 . 1 . . . . . . . . 5809 1 314 . 1 1 91 91 LEU H H 1 9.09 0.01 . 1 . . . . . . . . 5809 1 315 . 1 1 91 91 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 5809 1 316 . 1 1 91 91 LEU HB2 H 1 0.85 0.01 . 2 . . . . . . . . 5809 1 317 . 1 1 91 91 LEU HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5809 1 318 . 1 1 91 91 LEU HG H 1 2.06 0.01 . 1 . . . . . . . . 5809 1 319 . 1 1 91 91 LEU HD11 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 320 . 1 1 91 91 LEU HD12 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 321 . 1 1 91 91 LEU HD13 H 1 0.34 0.01 . 1 . . . . . . . . 5809 1 322 . 1 1 91 91 LEU HD21 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 323 . 1 1 91 91 LEU HD22 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 324 . 1 1 91 91 LEU HD23 H 1 0.73 0.01 . 1 . . . . . . . . 5809 1 325 . 1 1 92 92 ARG H H 1 7 0.01 . 1 . . . . . . . . 5809 1 326 . 1 1 92 92 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 5809 1 327 . 1 1 93 93 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 328 . 1 1 93 93 VAL HA H 1 2.17 0.01 . 1 . . . . . . . . 5809 1 329 . 1 1 93 93 VAL HB H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 330 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 331 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 332 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 1 333 . 1 1 93 93 VAL HG21 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 334 . 1 1 93 93 VAL HG22 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 335 . 1 1 93 93 VAL HG23 H 1 -3 0.3 . 1 . . . . . . . . 5809 1 336 . 1 1 94 94 ASP H H 1 6.55 0.01 . 1 . . . . . . . . 5809 1 337 . 1 1 94 94 ASP HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 1 338 . 1 1 94 94 ASP HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5809 1 339 . 1 1 94 94 ASP HB3 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1 340 . 1 1 95 95 PRO HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 341 . 1 1 96 96 VAL H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 342 . 1 1 96 96 VAL HA H 1 3.4 0.01 . 1 . . . . . . . . 5809 1 343 . 1 1 96 96 VAL HB H 1 1.7 0.01 . 1 . . . . . . . . 5809 1 344 . 1 1 96 96 VAL HG11 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 345 . 1 1 96 96 VAL HG12 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 346 . 1 1 96 96 VAL HG13 H 1 0.53 0.01 . 2 . . . . . . . . 5809 1 347 . 1 1 96 96 VAL HG21 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 348 . 1 1 96 96 VAL HG22 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 349 . 1 1 96 96 VAL HG23 H 1 0.4 0.01 . 2 . . . . . . . . 5809 1 350 . 1 1 97 97 ASN H H 1 7.12 0.01 . 1 . . . . . . . . 5809 1 351 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 1 352 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 1 353 . 1 1 97 97 ASN HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 354 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 1 355 . 1 1 98 98 PHE HA H 1 1.94 0.01 . 1 . . . . . . . . 5809 1 356 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 1 357 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 1 358 . 1 1 98 98 PHE HD1 H 1 5.32 0.01 . 1 . . . . . . . . 5809 1 359 . 1 1 98 98 PHE HE1 H 1 4.4 0.01 . 1 . . . . . . . . 5809 1 360 . 1 1 98 98 PHE HZ H 1 6.5 0.01 . 1 . . . . . . . . 5809 1 361 . 1 1 99 99 LYS H H 1 7.35 0.01 . 1 . . . . . . . . 5809 1 362 . 1 1 99 99 LYS HA H 1 3.59 0.01 . 1 . . . . . . . . 5809 1 363 . 1 1 100 100 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 5809 1 364 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 1 365 . 1 1 101 101 LEU H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 366 . 1 1 101 101 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 5809 1 367 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 1 368 . 1 1 101 101 LEU HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 1 369 . 1 1 101 101 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5809 1 370 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 371 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 372 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 1 373 . 1 1 101 101 LEU HD21 H 1 2 0.01 . 2 . . . . . . . . 5809 1 374 . 1 1 101 101 LEU HD22 H 1 2 0.01 . 2 . . . . . . . . 5809 1 375 . 1 1 101 101 LEU HD23 H 1 2 0.01 . 2 . . . . . . . . 5809 1 376 . 1 1 102 102 SER H H 1 7.6 0.01 . 1 . . . . . . . . 5809 1 377 . 1 1 102 102 SER HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 1 378 . 1 1 102 102 SER HB2 H 1 3.8 0.01 . 2 . . . . . . . . 5809 1 379 . 1 1 102 102 SER HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1 380 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 1 381 . 1 1 103 103 HIS HA H 1 4.2 0.01 . 1 . . . . . . . . 5809 1 382 . 1 1 103 103 HIS HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5809 1 383 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 1 384 . 1 1 103 103 HIS HD2 H 1 7.5 0.01 . 1 . . . . . . . . 5809 1 385 . 1 1 128 128 PHE H H 1 8.94 0.01 . 1 . . . . . . . . 5809 1 386 . 1 1 128 128 PHE HA H 1 3.7 0.01 . 1 . . . . . . . . 5809 1 387 . 1 1 128 128 PHE HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 1 388 . 1 1 128 128 PHE HD1 H 1 6.85 0.01 . 1 . . . . . . . . 5809 1 389 . 1 1 128 128 PHE HE2 H 1 6.62 0.01 . 1 . . . . . . . . 5809 1 390 . 1 1 129 129 LEU H H 1 8.48 0.01 . 1 . . . . . . . . 5809 1 391 . 1 1 129 129 LEU HA H 1 3.98 0.01 . 1 . . . . . . . . 5809 1 392 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 393 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 1 394 . 1 1 130 130 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 395 . 1 1 130 130 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 396 . 1 1 130 130 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 5809 1 397 . 1 1 131 131 SER H H 1 7.9 0.01 . 1 . . . . . . . . 5809 1 398 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1 399 . 1 1 131 131 SER HB2 H 1 3.8 0.01 . 1 . . . . . . . . 5809 1 400 . 1 1 131 131 SER HB3 H 1 3.45 0.01 . 1 . . . . . . . . 5809 1 401 . 1 1 132 132 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 402 . 1 1 132 132 VAL HA H 1 3.18 0.01 . 1 . . . . . . . . 5809 1 403 . 1 1 132 132 VAL HB H 1 1.48 0.01 . 1 . . . . . . . . 5809 1 404 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 405 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 406 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 1 407 . 1 1 132 132 VAL HG21 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 408 . 1 1 132 132 VAL HG22 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 409 . 1 1 132 132 VAL HG23 H 1 0.36 0.01 . 1 . . . . . . . . 5809 1 410 . 1 1 133 133 SER H H 1 7.15 0.01 . 1 . . . . . . . . 5809 1 411 . 1 1 133 133 SER HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 1 412 . 1 1 133 133 SER HB2 H 1 3.6 0.01 . 2 . . . . . . . . 5809 1 413 . 1 1 133 133 SER HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5809 1 414 . 1 1 134 134 THR H H 1 8.02 0.01 . 1 . . . . . . . . 5809 1 415 . 1 1 134 134 THR HA H 1 3.72 0.01 . 1 . . . . . . . . 5809 1 416 . 1 1 134 134 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5809 1 417 . 1 1 134 134 THR HG21 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 418 . 1 1 134 134 THR HG22 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 419 . 1 1 134 134 THR HG23 H 1 1.36 0.01 . 1 . . . . . . . . 5809 1 420 . 1 1 135 135 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 5809 1 421 . 1 1 135 135 VAL HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 1 422 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 423 . 1 1 135 135 VAL HG11 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 424 . 1 1 135 135 VAL HG12 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 425 . 1 1 135 135 VAL HG13 H 1 1.51 0.01 . 2 . . . . . . . . 5809 1 426 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 427 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 428 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 429 . 1 1 136 136 LEU H H 1 8.2 0.01 . 1 . . . . . . . . 5809 1 430 . 1 1 136 136 LEU HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 1 431 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 1 432 . 1 1 136 136 LEU HB3 H 1 0.9 0.01 . 2 . . . . . . . . 5809 1 433 . 1 1 136 136 LEU HG H 1 1.8 0.01 . 1 . . . . . . . . 5809 1 434 . 1 1 136 136 LEU HD11 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 435 . 1 1 136 136 LEU HD12 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 436 . 1 1 136 136 LEU HD13 H 1 0.25 0.01 . 1 . . . . . . . . 5809 1 437 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 438 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 439 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 1 440 . 1 1 137 137 THR H H 1 8.75 0.01 . 1 . . . . . . . . 5809 1 441 . 1 1 137 137 THR HG21 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 442 . 1 1 137 137 THR HG22 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 443 . 1 1 137 137 THR HG23 H 1 1.2 0.01 . 1 . . . . . . . . 5809 1 444 . 1 1 138 138 SER H H 1 7.8 0.01 . 1 . . . . . . . . 5809 1 445 . 1 1 138 138 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 5809 1 446 . 1 1 138 138 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5809 1 447 . 1 1 138 138 SER HB3 H 1 4 0.01 . 2 . . . . . . . . 5809 1 448 . 1 1 139 139 LYS H H 1 8.7 0.01 . 1 . . . . . . . . 5809 1 449 . 1 1 140 140 TYR H H 1 8.3 0.01 . 1 . . . . . . . . 5809 1 450 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 1 451 . 1 1 140 140 TYR HB2 H 1 3.3 0.01 . 2 . . . . . . . . 5809 1 452 . 1 1 140 140 TYR HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5809 1 453 . 1 1 140 140 TYR HD1 H 1 7.58 0.01 . 1 . . . . . . . . 5809 1 454 . 1 1 140 140 TYR HE2 H 1 7.33 0.01 . 1 . . . . . . . . 5809 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 167 5809 1 1 168 5809 1 1 169 5809 1 1 170 5809 1 1 171 5809 1 1 172 5809 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _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 $sample1 . 5809 2 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 . 4 3 1 1 HEM_ox 1HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 2 . 4 3 1 1 HEM_ox 2HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 3 . 4 3 1 1 HEM_ox 3HMB H 1 16.35 0.2 . 1 . . . . . . . . 5809 2 4 . 4 3 1 1 HEM_ox 1HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 5 . 4 3 1 1 HEM_ox 2HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 6 . 4 3 1 1 HEM_ox 3HMC H 1 8.12 0.2 . 1 . . . . . . . . 5809 2 7 . 4 3 1 1 HEM_ox 1HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 8 . 4 3 1 1 HEM_ox 2HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 9 . 4 3 1 1 HEM_ox 3HMD H 1 22.01 0.2 . 1 . . . . . . . . 5809 2 10 . 4 3 1 1 HEM_ox 1HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 11 . 4 3 1 1 HEM_ox 2HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 12 . 4 3 1 1 HEM_ox 3HMA H 1 8.99 0.2 . 1 . . . . . . . . 5809 2 13 . 4 3 1 1 HEM_ox HAB H 1 14.26 0.2 . 1 . . . . . . . . 5809 2 14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.04 0.2 . 1 . . . . . . . . 5809 2 15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.87 0.2 . 1 . . . . . . . . 5809 2 16 . 4 3 1 1 HEM_ox HAC H 1 7.29 0.2 . 1 . . . . . . . . 5809 2 17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.29 0.2 . 1 . . . . . . . . 5809 2 18 . 4 3 1 1 HEM_ox 2HBC H 1 0.71 0.2 . 1 . . . . . . . . 5809 2 19 . 4 3 1 1 HEM_ox 1HAD H 1 14.73 0.2 . 1 . . . . . . . . 5809 2 20 . 4 3 1 1 HEM_ox 2HAD H 1 9.55 0.2 . 1 . . . . . . . . 5809 2 21 . 4 3 1 1 HEM_ox 1HBD H 1 0.08 0.2 . 1 . . . . . . . . 5809 2 22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.67 0.2 . 1 . . . . . . . . 5809 2 23 . 4 3 1 1 HEM_ox 1HAA H 1 1.53 0.2 . 1 . . . . . . . . 5809 2 24 . 4 3 1 1 HEM_ox 2HAA H 1 3.02 0.2 . 1 . . . . . . . . 5809 2 25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.76 0.2 . 1 . . . . . . . . 5809 2 26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.87 0.2 . 1 . . . . . . . . 5809 2 27 . 4 3 1 1 HEM_ox HHC H 1 1.56 0.4 . 1 . . . . . . . . 5809 2 28 . 4 3 1 1 HEM_ox HHD H 1 3.46 0.4 . 1 . . . . . . . . 5809 2 29 . 4 3 1 1 HEM_ox HHA H 1 3.5 0.4 . 1 . . . . . . . . 5809 2 30 . 4 3 1 1 HEM_ox HHB H 1 1.85 0.4 . 1 . . . . . . . . 5809 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _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 $sample1 . 5809 3 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 20 20 HIS H H 1 7.76 0.01 . 1 . . . . . . . . 5809 3 2 . 1 1 20 20 HIS HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 3 . 1 1 20 20 HIS HB2 H 1 2.38 0.01 . 1 . . . . . . . . 5809 3 4 . 1 1 20 20 HIS HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5809 3 5 . 1 1 20 20 HIS HD2 H 1 7.3 0.01 . 1 . . . . . . . . 5809 3 6 . 1 1 21 21 ALA H H 1 6.98 0.01 . 1 . . . . . . . . 5809 3 7 . 1 1 21 21 ALA HA H 1 3.2 0.01 . 1 . . . . . . . . 5809 3 8 . 1 1 22 22 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 9 . 1 1 22 22 GLY HA2 H 1 3.72 0.01 . 1 . . . . . . . . 5809 3 10 . 1 1 22 22 GLY HA3 H 1 3.8 0.01 . 1 . . . . . . . . 5809 3 11 . 1 1 23 23 GLU H H 1 8 0.01 . 1 . . . . . . . . 5809 3 12 . 1 1 23 23 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 5809 3 13 . 1 1 24 24 TYR H H 1 7.94 0.01 . 1 . . . . . . . . 5809 3 14 . 1 1 25 25 GLY H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 15 . 1 1 25 25 GLY HA2 H 1 4.11 0.01 . 2 . . . . . . . . 5809 3 16 . 1 1 25 25 GLY HA3 H 1 4.16 0.01 . 2 . . . . . . . . 5809 3 17 . 1 1 26 26 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 5809 3 18 . 1 1 26 26 ALA HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 19 . 1 1 26 26 ALA HB1 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 20 . 1 1 26 26 ALA HB2 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 21 . 1 1 26 26 ALA HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5809 3 22 . 1 1 27 27 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 5809 3 23 . 1 1 27 27 GLU HA H 1 4.16 0.01 . 1 . . . . . . . . 5809 3 24 . 1 1 28 28 ALA H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 25 . 1 1 28 28 ALA HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 26 . 1 1 28 28 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 27 . 1 1 28 28 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 28 . 1 1 28 28 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 5809 3 29 . 1 1 29 29 LEU H H 1 9.08 0.01 . 1 . . . . . . . . 5809 3 30 . 1 1 29 29 LEU HA H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 31 . 1 1 29 29 LEU HB2 H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 32 . 1 1 29 29 LEU HB3 H 1 2.69 0.01 . 1 . . . . . . . . 5809 3 33 . 1 1 29 29 LEU HG H 1 4.75 0.01 . 1 . . . . . . . . 5809 3 34 . 1 1 29 29 LEU HD11 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 35 . 1 1 29 29 LEU HD12 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 36 . 1 1 29 29 LEU HD13 H 1 5.26 0.01 . 1 . . . . . . . . 5809 3 37 . 1 1 29 29 LEU HD21 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 38 . 1 1 29 29 LEU HD22 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 39 . 1 1 29 29 LEU HD23 H 1 6.52 0.01 . 1 . . . . . . . . 5809 3 40 . 1 1 30 30 GLU H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 41 . 1 1 31 31 ARG H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 42 . 1 1 31 31 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 43 . 1 1 32 32 MET H H 1 8.95 0.01 . 1 . . . . . . . . 5809 3 44 . 1 1 33 33 PHE H H 1 8.85 0.01 . 1 . . . . . . . . 5809 3 45 . 1 1 33 33 PHE HA H 1 4.85 0.01 . 1 . . . . . . . . 5809 3 46 . 1 1 33 33 PHE HB2 H 1 3.32 0.01 . 1 . . . . . . . . 5809 3 47 . 1 1 33 33 PHE HB3 H 1 3.59 0.01 . 1 . . . . . . . . 5809 3 48 . 1 1 33 33 PHE HD1 H 1 7.99 0.01 . 1 . . . . . . . . 5809 3 49 . 1 1 33 33 PHE HE1 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 50 . 1 1 33 33 PHE HZ H 1 7.9 0.01 . 1 . . . . . . . . 5809 3 51 . 1 1 34 34 LEU H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3 52 . 1 1 34 34 LEU HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3 53 . 1 1 35 35 SER H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 54 . 1 1 35 35 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3 55 . 1 1 35 35 SER HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3 56 . 1 1 35 35 SER HB3 H 1 3.38 0.01 . 2 . . . . . . . . 5809 3 57 . 1 1 36 36 PHE H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 58 . 1 1 36 36 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3 59 . 1 1 36 36 PHE HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3 60 . 1 1 36 36 PHE HB3 H 1 2.88 0.01 . 2 . . . . . . . . 5809 3 61 . 1 1 36 36 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . 5809 3 62 . 1 1 36 36 PHE HE1 H 1 6.75 0.01 . 1 . . . . . . . . 5809 3 63 . 1 1 36 36 PHE HZ H 1 6.63 0.01 . 1 . . . . . . . . 5809 3 64 . 1 1 37 37 PRO HA H 1 3.89 0.01 . 1 . . . . . . . . 5809 3 65 . 1 1 38 38 THR H H 1 7.85 0.01 . 1 . . . . . . . . 5809 3 66 . 1 1 38 38 THR HA H 1 3.9 0.01 . 1 . . . . . . . . 5809 3 67 . 1 1 38 38 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5809 3 68 . 1 1 38 38 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 69 . 1 1 38 38 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 70 . 1 1 38 38 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 71 . 1 1 39 39 THR H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 72 . 1 1 39 39 THR HA H 1 3.78 0.01 . 1 . . . . . . . . 5809 3 73 . 1 1 39 39 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5809 3 74 . 1 1 39 39 THR HG21 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 75 . 1 1 39 39 THR HG22 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 76 . 1 1 39 39 THR HG23 H 1 0.95 0.01 . 1 . . . . . . . . 5809 3 77 . 1 1 40 40 LYS H H 1 6.28 0.01 . 1 . . . . . . . . 5809 3 78 . 1 1 40 40 LYS HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 79 . 1 1 41 41 THR H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3 80 . 1 1 41 41 THR HA H 1 3.45 0.01 . 1 . . . . . . . . 5809 3 81 . 1 1 41 41 THR HG21 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 82 . 1 1 41 41 THR HG22 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 83 . 1 1 41 41 THR HG23 H 1 0.52 0.01 . 1 . . . . . . . . 5809 3 84 . 1 1 42 42 TYR H H 1 6.85 0.01 . 1 . . . . . . . . 5809 3 85 . 1 1 42 42 TYR HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 86 . 1 1 42 42 TYR HB2 H 1 1.35 0.01 . 1 . . . . . . . . 5809 3 87 . 1 1 42 42 TYR HB3 H 1 2 0.01 . 1 . . . . . . . . 5809 3 88 . 1 1 42 42 TYR HD1 H 1 6.15 0.01 . 1 . . . . . . . . 5809 3 89 . 1 1 42 42 TYR HE2 H 1 5.94 0.01 . 1 . . . . . . . . 5809 3 90 . 1 1 42 42 TYR HH H 1 6.85 0.01 . 2 . . . . . . . . 5809 3 91 . 1 1 43 43 PHE H H 1 7.5 0.01 . 1 . . . . . . . . 5809 3 92 . 1 1 43 43 PHE HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 93 . 1 1 43 43 PHE HB2 H 1 3.45 0.01 . 1 . . . . . . . . 5809 3 94 . 1 1 43 43 PHE HB3 H 1 2.77 0.01 . 1 . . . . . . . . 5809 3 95 . 1 1 43 43 PHE HD1 H 1 6.68 0.2 . 1 . . . . . . . . 5809 3 96 . 1 1 43 43 PHE HE2 H 1 8.83 0.2 . 1 . . . . . . . . 5809 3 97 . 1 1 43 43 PHE HZ H 1 14.02 0.4 . 1 . . . . . . . . 5809 3 98 . 1 1 44 44 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 5809 3 99 . 1 1 45 45 HIS H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3 100 . 1 1 45 45 HIS HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 101 . 1 1 45 45 HIS HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3 102 . 1 1 45 45 HIS HB3 H 1 3.25 0.01 . 1 . . . . . . . . 5809 3 103 . 1 1 45 45 HIS HD2 H 1 7 0.01 . 1 . . . . . . . . 5809 3 104 . 1 1 46 46 PHE H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3 105 . 1 1 46 46 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 5809 3 106 . 1 1 46 46 PHE HB2 H 1 3.7 0.01 . 1 . . . . . . . . 5809 3 107 . 1 1 46 46 PHE HB3 H 1 2.45 0.01 . 1 . . . . . . . . 5809 3 108 . 1 1 46 46 PHE HD1 H 1 7.33 0.01 . 1 . . . . . . . . 5809 3 109 . 1 1 46 46 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 5809 3 110 . 1 1 46 46 PHE HZ H 1 6.85 0.01 . 1 . . . . . . . . 5809 3 111 . 1 1 47 47 ASP H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 112 . 1 1 47 47 ASP HA H 1 4.57 0.01 . 1 . . . . . . . . 5809 3 113 . 1 1 47 47 ASP HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 114 . 1 1 48 48 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5809 3 115 . 1 1 48 48 LEU HA H 1 4.95 0.01 . 1 . . . . . . . . 5809 3 116 . 1 1 49 49 SER H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3 117 . 1 1 49 49 SER HA H 1 5.21 0.01 . 1 . . . . . . . . 5809 3 118 . 1 1 49 49 SER HB2 H 1 4 0.01 . 2 . . . . . . . . 5809 3 119 . 1 1 49 49 SER HB3 H 1 3.75 0.01 . 2 . . . . . . . . 5809 3 120 . 1 1 50 50 HIS H H 1 9 0.01 . 1 . . . . . . . . 5809 3 121 . 1 1 50 50 HIS HA H 1 5 0.01 . 1 . . . . . . . . 5809 3 122 . 1 1 50 50 HIS HB2 H 1 3.61 0.01 . 2 . . . . . . . . 5809 3 123 . 1 1 50 50 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 124 . 1 1 50 50 HIS HD2 H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 125 . 1 1 51 51 GLY H H 1 8.65 0.01 . 1 . . . . . . . . 5809 3 126 . 1 1 51 51 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 127 . 1 1 51 51 GLY HA3 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 128 . 1 1 52 52 SER H H 1 7.82 0.01 . 1 . . . . . . . . 5809 3 129 . 1 1 52 52 SER HB2 H 1 4.4 0.01 . 2 . . . . . . . . 5809 3 130 . 1 1 52 52 SER HB3 H 1 4.1 0.01 . 2 . . . . . . . . 5809 3 131 . 1 1 53 53 ALA H H 1 9.15 0.01 . 1 . . . . . . . . 5809 3 132 . 1 1 53 53 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 5809 3 133 . 1 1 53 53 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 134 . 1 1 53 53 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 135 . 1 1 53 53 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 5809 3 136 . 1 1 54 54 GLN H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 137 . 1 1 54 54 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5809 3 138 . 1 1 55 55 VAL H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 139 . 1 1 55 55 VAL HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 140 . 1 1 55 55 VAL HB H 1 2.8 0.01 . 1 . . . . . . . . 5809 3 141 . 1 1 55 55 VAL HG11 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 142 . 1 1 55 55 VAL HG12 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 143 . 1 1 55 55 VAL HG13 H 1 2.45 0.01 . 2 . . . . . . . . 5809 3 144 . 1 1 55 55 VAL HG21 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 145 . 1 1 55 55 VAL HG22 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 146 . 1 1 55 55 VAL HG23 H 1 1.9 0.01 . 2 . . . . . . . . 5809 3 147 . 1 1 56 56 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 148 . 1 1 57 57 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 5809 3 149 . 1 1 58 58 HIS H H 1 8.63 0.01 . 1 . . . . . . . . 5809 3 150 . 1 1 58 58 HIS HA H 1 3.97 0.01 . 1 . . . . . . . . 5809 3 151 . 1 1 58 58 HIS HB2 H 1 4.35 0.01 . 1 . . . . . . . . 5809 3 152 . 1 1 58 58 HIS HB3 H 1 3.74 0.01 . 1 . . . . . . . . 5809 3 153 . 1 1 58 58 HIS HD2 H 1 12.79 0.01 . 1 . . . . . . . . 5809 3 154 . 1 1 58 58 HIS HE1 H 1 0.19 0.01 . 1 . . . . . . . . 5809 3 155 . 1 1 58 58 HIS HE2 H 1 16.29 0.01 . 1 . . . . . . . . 5809 3 156 . 1 1 59 59 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 5809 3 157 . 1 1 59 59 GLY HA2 H 1 4.5 0.01 . 1 . . . . . . . . 5809 3 158 . 1 1 59 59 GLY HA3 H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 159 . 1 1 60 60 LYS H H 1 7.34 0.01 . 1 . . . . . . . . 5809 3 160 . 1 1 60 60 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3 161 . 1 1 60 60 LYS HB2 H 1 1.35 0.01 . 2 . . . . . . . . 5809 3 162 . 1 1 61 61 LYS H H 1 6.58 0.01 . 1 . . . . . . . . 5809 3 163 . 1 1 61 61 LYS HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3 164 . 1 1 61 61 LYS HB3 H 1 -0.62 0.01 . 4 . . . . . . . . 5809 3 165 . 1 1 61 61 LYS HG2 H 1 0.54 0.01 . 4 . . . . . . . . 5809 3 166 . 1 1 61 61 LYS HG3 H 1 0 0.01 . 4 . . . . . . . . 5809 3 167 . 1 1 61 61 LYS HD2 H 1 0.61 0.01 . 4 . . . . . . . . 5809 3 168 . 1 1 61 61 LYS HE2 H 1 1.22 0.01 . 4 . . . . . . . . 5809 3 169 . 1 1 61 61 LYS HE3 H 1 0.81 0.01 . 4 . . . . . . . . 5809 3 170 . 1 1 62 62 VAL H H 1 6.95 0.01 . 2 . . . . . . . . 5809 3 171 . 1 1 62 62 VAL HA H 1 -0.35 0.01 . 1 . . . . . . . . 5809 3 172 . 1 1 62 62 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5809 3 173 . 1 1 62 62 VAL HG11 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 174 . 1 1 62 62 VAL HG12 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 175 . 1 1 62 62 VAL HG13 H 1 0.34 0.3 . 1 . . . . . . . . 5809 3 176 . 1 1 62 62 VAL HG21 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 177 . 1 1 62 62 VAL HG22 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 178 . 1 1 62 62 VAL HG23 H 1 1.17 0.4 . 1 . . . . . . . . 5809 3 179 . 1 1 63 63 ALA H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3 180 . 1 1 63 63 ALA HA H 1 3.74 0.01 . 1 . . . . . . . . 5809 3 181 . 1 1 63 63 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 182 . 1 1 63 63 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 183 . 1 1 63 63 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 184 . 1 1 64 64 ASP H H 1 8.09 0.01 . 1 . . . . . . . . 5809 3 185 . 1 1 64 64 ASP HA H 1 4 0.01 . 1 . . . . . . . . 5809 3 186 . 1 1 64 64 ASP HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5809 3 187 . 1 1 65 65 ALA H H 1 6.76 0.01 . 1 . . . . . . . . 5809 3 188 . 1 1 65 65 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5809 3 189 . 1 1 65 65 ALA HB1 H 1 0 0.01 . 1 . . . . . . . . 5809 3 190 . 1 1 65 65 ALA HB2 H 1 0 0.01 . 1 . . . . . . . . 5809 3 191 . 1 1 65 65 ALA HB3 H 1 0 0.01 . 1 . . . . . . . . 5809 3 192 . 1 1 66 66 LEU H H 1 7.25 0.01 . 1 . . . . . . . . 5809 3 193 . 1 1 66 66 LEU HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3 194 . 1 1 67 67 THR H H 1 8.51 0.01 . 1 . . . . . . . . 5809 3 195 . 1 1 67 67 THR HA H 1 3.52 0.01 . 1 . . . . . . . . 5809 3 196 . 1 1 67 67 THR HB H 1 4.25 0.01 . 1 . . . . . . . . 5809 3 197 . 1 1 67 67 THR HG21 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 198 . 1 1 67 67 THR HG22 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 199 . 1 1 67 67 THR HG23 H 1 1.5 0.01 . 1 . . . . . . . . 5809 3 200 . 1 1 68 68 ASN H H 1 7.72 0.01 . 1 . . . . . . . . 5809 3 201 . 1 1 68 68 ASN HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 202 . 1 1 68 68 ASN HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5809 3 203 . 1 1 68 68 ASN HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5809 3 204 . 1 1 69 69 ALA H H 1 8.1 0.01 . 1 . . . . . . . . 5809 3 205 . 1 1 69 69 ALA HA H 1 4 0.01 . 1 . . . . . . . . 5809 3 206 . 1 1 69 69 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 207 . 1 1 69 69 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 208 . 1 1 69 69 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 209 . 1 1 70 70 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5809 3 210 . 1 1 70 70 VAL HA H 1 3.01 0.01 . 1 . . . . . . . . 5809 3 211 . 1 1 70 70 VAL HB H 1 1.72 0.01 . 1 . . . . . . . . 5809 3 212 . 1 1 70 70 VAL HG11 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 213 . 1 1 70 70 VAL HG12 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 214 . 1 1 70 70 VAL HG13 H 1 0.55 0.01 . 2 . . . . . . . . 5809 3 215 . 1 1 70 70 VAL HG21 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 216 . 1 1 70 70 VAL HG22 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 217 . 1 1 70 70 VAL HG23 H 1 -0.2 0.01 . 2 . . . . . . . . 5809 3 218 . 1 1 71 71 ALA H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3 219 . 1 1 71 71 ALA HA H 1 3.88 0.01 . 1 . . . . . . . . 5809 3 220 . 1 1 71 71 ALA HB1 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 221 . 1 1 71 71 ALA HB2 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 222 . 1 1 71 71 ALA HB3 H 1 1.23 0.01 . 1 . . . . . . . . 5809 3 223 . 1 1 72 72 HIS H H 1 7.58 0.01 . 1 . . . . . . . . 5809 3 224 . 1 1 72 72 HIS HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5809 3 225 . 1 1 72 72 HIS HB3 H 1 2.56 0.01 . 2 . . . . . . . . 5809 3 226 . 1 1 72 72 HIS HD2 H 1 7.4 0.01 . 1 . . . . . . . . 5809 3 227 . 1 1 73 73 VAL H H 1 6.6 0.01 . 1 . . . . . . . . 5809 3 228 . 1 1 73 73 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 229 . 1 1 73 73 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 5809 3 230 . 1 1 73 73 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 231 . 1 1 73 73 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 232 . 1 1 73 73 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 5809 3 233 . 1 1 73 73 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 234 . 1 1 73 73 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 235 . 1 1 73 73 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 236 . 1 1 74 74 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 237 . 1 1 74 74 ASP HA H 1 4.6 0.01 . 1 . . . . . . . . 5809 3 238 . 1 1 74 74 ASP HB2 H 1 2.48 0.01 . 2 . . . . . . . . 5809 3 239 . 1 1 75 75 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 5809 3 240 . 1 1 75 75 ASP HB2 H 1 2.5 0.01 . 2 . . . . . . . . 5809 3 241 . 1 1 76 76 MET H H 1 8.7 0.01 . 1 . . . . . . . . 5809 3 242 . 1 1 76 76 MET HA H 1 4.13 0.01 . 1 . . . . . . . . 5809 3 243 . 1 1 77 77 PRO HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 244 . 1 1 78 78 ASN H H 1 7.45 0.01 . 1 . . . . . . . . 5809 3 245 . 1 1 78 78 ASN HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 246 . 1 1 78 78 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 5809 3 247 . 1 1 78 78 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5809 3 248 . 1 1 79 79 ALA H H 1 7.95 0.01 . 1 . . . . . . . . 5809 3 249 . 1 1 79 79 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 5809 3 250 . 1 1 79 79 ALA HB1 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 251 . 1 1 79 79 ALA HB2 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 252 . 1 1 79 79 ALA HB3 H 1 1.4 0.01 . 1 . . . . . . . . 5809 3 253 . 1 1 80 80 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 5809 3 254 . 1 1 80 80 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 255 . 1 1 81 81 SER H H 1 7.55 0.01 . 1 . . . . . . . . 5809 3 256 . 1 1 81 81 SER HA H 1 5.08 0.01 . 1 . . . . . . . . 5809 3 257 . 1 1 81 81 SER HB2 H 1 4.3 0.01 . 2 . . . . . . . . 5809 3 258 . 1 1 81 81 SER HB3 H 1 4.15 0.01 . 2 . . . . . . . . 5809 3 259 . 1 1 82 82 ALA H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3 260 . 1 1 82 82 ALA HA H 1 5.06 0.01 . 1 . . . . . . . . 5809 3 261 . 1 1 82 82 ALA HB1 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 262 . 1 1 82 82 ALA HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 263 . 1 1 82 82 ALA HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5809 3 264 . 1 1 83 83 LEU H H 1 8.96 0.01 . 1 . . . . . . . . 5809 3 265 . 1 1 83 83 LEU HA H 1 7.46 0.01 . 1 . . . . . . . . 5809 3 266 . 1 1 83 83 LEU HB2 H 1 8.02 0.01 . 1 . . . . . . . . 5809 3 267 . 1 1 83 83 LEU HB3 H 1 3.52 0.01 . 1 . . . . . . . . 5809 3 268 . 1 1 83 83 LEU HG H 1 2.78 0.01 . 1 . . . . . . . . 5809 3 269 . 1 1 83 83 LEU HD11 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 270 . 1 1 83 83 LEU HD12 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 271 . 1 1 83 83 LEU HD13 H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 272 . 1 1 83 83 LEU HD21 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 273 . 1 1 83 83 LEU HD22 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 274 . 1 1 83 83 LEU HD23 H 1 1.25 0.01 . 1 . . . . . . . . 5809 3 275 . 1 1 84 84 SER H H 1 10.53 0.01 . 1 . . . . . . . . 5809 3 276 . 1 1 84 84 SER HA H 1 7 0.01 . 1 . . . . . . . . 5809 3 277 . 1 1 84 84 SER HB2 H 1 5.12 0.01 . 1 . . . . . . . . 5809 3 278 . 1 1 84 84 SER HB3 H 1 5.31 0.01 . 1 . . . . . . . . 5809 3 279 . 1 1 85 85 ASP H H 1 9.3 0.01 . 1 . . . . . . . . 5809 3 280 . 1 1 85 85 ASP HA H 1 5.45 0.01 . 1 . . . . . . . . 5809 3 281 . 1 1 85 85 ASP HB2 H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 282 . 1 1 85 85 ASP HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3 283 . 1 1 86 86 LEU H H 1 9.9 0.01 . 1 . . . . . . . . 5809 3 284 . 1 1 86 86 LEU HA H 1 5.82 0.01 . 1 . . . . . . . . 5809 3 285 . 1 1 86 86 LEU HB2 H 1 6.39 0.01 . 1 . . . . . . . . 5809 3 286 . 1 1 86 86 LEU HB3 H 1 3.89 0.01 . 1 . . . . . . . . 5809 3 287 . 1 1 86 86 LEU HG H 1 4.9 0.01 . 1 . . . . . . . . 5809 3 288 . 1 1 86 86 LEU HD11 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 289 . 1 1 86 86 LEU HD12 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 290 . 1 1 86 86 LEU HD13 H 1 2.58 0.01 . 1 . . . . . . . . 5809 3 291 . 1 1 86 86 LEU HD21 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 292 . 1 1 86 86 LEU HD22 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 293 . 1 1 86 86 LEU HD23 H 1 1.62 0.01 . 1 . . . . . . . . 5809 3 294 . 1 1 87 87 HIS H H 1 13.18 0.1 . 1 . . . . . . . . 5809 3 295 . 1 1 87 87 HIS HA H 1 7.87 0.4 . 1 . . . . . . . . 5809 3 296 . 1 1 87 87 HIS HB2 H 1 9.9 0.3 . 1 . . . . . . . . 5809 3 297 . 1 1 87 87 HIS HB3 H 1 6.66 0.6 . 1 . . . . . . . . 5809 3 298 . 1 1 87 87 HIS HD2 H 1 -3 0.4 . 1 . . . . . . . . 5809 3 299 . 1 1 87 87 HIS HE1 H 1 18 3 . 1 . . . . . . . . 5809 3 300 . 1 1 87 87 HIS HD1 H 1 21.2 0.3 . 1 . . . . . . . . 5809 3 301 . 1 1 88 88 ALA H H 1 11.02 0.01 . 1 . . . . . . . . 5809 3 302 . 1 1 88 88 ALA HA H 1 5.1 0.01 . 1 . . . . . . . . 5809 3 303 . 1 1 88 88 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 304 . 1 1 88 88 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 305 . 1 1 88 88 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 5809 3 306 . 1 1 89 89 HIS H H 1 8.59 0.01 . 1 . . . . . . . . 5809 3 307 . 1 1 89 89 HIS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3 308 . 1 1 89 89 HIS HB2 H 1 4.03 0.01 . 2 . . . . . . . . 5809 3 309 . 1 1 89 89 HIS HB3 H 1 4.9 0.01 . 2 . . . . . . . . 5809 3 310 . 1 1 89 89 HIS HD2 H 1 7.91 0.01 . 1 . . . . . . . . 5809 3 311 . 1 1 90 90 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 5809 3 312 . 1 1 90 90 LYS HA H 1 5.2 0.01 . 1 . . . . . . . . 5809 3 313 . 1 1 91 91 LEU H H 1 9.07 0.01 . 1 . . . . . . . . 5809 3 314 . 1 1 91 91 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5809 3 315 . 1 1 91 91 LEU HB2 H 1 0.88 0.01 . 2 . . . . . . . . 5809 3 316 . 1 1 91 91 LEU HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5809 3 317 . 1 1 91 91 LEU HG H 1 2.26 0.01 . 1 . . . . . . . . 5809 3 318 . 1 1 91 91 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 319 . 1 1 91 91 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 320 . 1 1 91 91 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 321 . 1 1 91 91 LEU HD21 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 322 . 1 1 91 91 LEU HD22 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 323 . 1 1 91 91 LEU HD23 H 1 0.8 0.01 . 1 . . . . . . . . 5809 3 324 . 1 1 92 92 ARG H H 1 6.91 0.01 . 1 . . . . . . . . 5809 3 325 . 1 1 92 92 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . 5809 3 326 . 1 1 93 93 VAL H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3 327 . 1 1 93 93 VAL HA H 1 2.15 0.01 . 1 . . . . . . . . 5809 3 328 . 1 1 93 93 VAL HB H 1 0.02 0.01 . 1 . . . . . . . . 5809 3 329 . 1 1 93 93 VAL HG11 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 330 . 1 1 93 93 VAL HG12 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 331 . 1 1 93 93 VAL HG13 H 1 -3.14 0.3 . 1 . . . . . . . . 5809 3 332 . 1 1 93 93 VAL HG21 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 333 . 1 1 93 93 VAL HG22 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 334 . 1 1 93 93 VAL HG23 H 1 -3.04 0.3 . 1 . . . . . . . . 5809 3 335 . 1 1 94 94 ASP H H 1 6.56 0.01 . 1 . . . . . . . . 5809 3 336 . 1 1 94 94 ASP HA H 1 4.05 0.01 . 1 . . . . . . . . 5809 3 337 . 1 1 94 94 ASP HB2 H 1 1.8 0.01 . 2 . . . . . . . . 5809 3 338 . 1 1 95 95 PRO HA H 1 3.38 0.01 . 1 . . . . . . . . 5809 3 339 . 1 1 96 96 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 5809 3 340 . 1 1 96 96 VAL HA H 1 3.48 0.01 . 1 . . . . . . . . 5809 3 341 . 1 1 96 96 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 5809 3 342 . 1 1 96 96 VAL HG11 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 343 . 1 1 96 96 VAL HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 344 . 1 1 96 96 VAL HG13 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 345 . 1 1 96 96 VAL HG21 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 346 . 1 1 96 96 VAL HG22 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 347 . 1 1 96 96 VAL HG23 H 1 0.75 0.01 . 2 . . . . . . . . 5809 3 348 . 1 1 97 97 ASN H H 1 7 0.01 . 1 . . . . . . . . 5809 3 349 . 1 1 97 97 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5809 3 350 . 1 1 97 97 ASN HB2 H 1 0.5 0.01 . 2 . . . . . . . . 5809 3 351 . 1 1 97 97 ASN HB3 H 1 0.95 0.01 . 2 . . . . . . . . 5809 3 352 . 1 1 98 98 PHE H H 1 6.5 0.01 . 1 . . . . . . . . 5809 3 353 . 1 1 98 98 PHE HA H 1 1.92 0.01 . 1 . . . . . . . . 5809 3 354 . 1 1 98 98 PHE HB2 H 1 2.2 0.01 . 2 . . . . . . . . 5809 3 355 . 1 1 98 98 PHE HB3 H 1 2.1 0.01 . 2 . . . . . . . . 5809 3 356 . 1 1 98 98 PHE HD1 H 1 5.29 0.01 . 1 . . . . . . . . 5809 3 357 . 1 1 98 98 PHE HE1 H 1 4.26 0.01 . 1 . . . . . . . . 5809 3 358 . 1 1 99 99 LYS H H 1 7.4 0.01 . 1 . . . . . . . . 5809 3 359 . 1 1 99 99 LYS HA H 1 3.49 0.01 . 1 . . . . . . . . 5809 3 360 . 1 1 100 100 LEU H H 1 7.57 0.01 . 1 . . . . . . . . 5809 3 361 . 1 1 100 100 LEU HA H 1 3.75 0.01 . 1 . . . . . . . . 5809 3 362 . 1 1 101 101 LEU H H 1 7.62 0.01 . 1 . . . . . . . . 5809 3 363 . 1 1 101 101 LEU HA H 1 4.41 0.01 . 1 . . . . . . . . 5809 3 364 . 1 1 101 101 LEU HB2 H 1 1.4 0.01 . 2 . . . . . . . . 5809 3 365 . 1 1 101 101 LEU HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3 366 . 1 1 101 101 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 5809 3 367 . 1 1 101 101 LEU HD11 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 368 . 1 1 101 101 LEU HD12 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 369 . 1 1 101 101 LEU HD13 H 1 2.06 0.01 . 2 . . . . . . . . 5809 3 370 . 1 1 101 101 LEU HD21 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 371 . 1 1 101 101 LEU HD22 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 372 . 1 1 101 101 LEU HD23 H 1 1.95 0.01 . 2 . . . . . . . . 5809 3 373 . 1 1 102 102 SER H H 1 7.75 0.01 . 1 . . . . . . . . 5809 3 374 . 1 1 102 102 SER HA H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 375 . 1 1 102 102 SER HB2 H 1 3.62 0.01 . 2 . . . . . . . . 5809 3 376 . 1 1 102 102 SER HB3 H 1 3.32 0.01 . 2 . . . . . . . . 5809 3 377 . 1 1 103 103 HIS H H 1 7.86 0.01 . 1 . . . . . . . . 5809 3 378 . 1 1 103 103 HIS HA H 1 4.12 0.01 . 1 . . . . . . . . 5809 3 379 . 1 1 103 103 HIS HB2 H 1 2.78 0.01 . 2 . . . . . . . . 5809 3 380 . 1 1 103 103 HIS HB3 H 1 2.4 0.01 . 2 . . . . . . . . 5809 3 381 . 1 1 103 103 HIS HD2 H 1 7.25 0.01 . 1 . . . . . . . . 5809 3 382 . 1 1 128 128 PHE H H 1 8.98 0.01 . 1 . . . . . . . . 5809 3 383 . 1 1 128 128 PHE HA H 1 3.64 0.01 . 1 . . . . . . . . 5809 3 384 . 1 1 128 128 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5809 3 385 . 1 1 128 128 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5809 3 386 . 1 1 128 128 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 5809 3 387 . 1 1 128 128 PHE HE2 H 1 6.57 0.01 . 1 . . . . . . . . 5809 3 388 . 1 1 129 129 LEU H H 1 8.52 0.01 . 1 . . . . . . . . 5809 3 389 . 1 1 129 129 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 5809 3 390 . 1 1 130 130 ALA H H 1 7.9 0.01 . 1 . . . . . . . . 5809 3 391 . 1 1 130 130 ALA HA H 1 3.95 0.01 . 1 . . . . . . . . 5809 3 392 . 1 1 131 131 SER H H 1 7.88 0.01 . 1 . . . . . . . . 5809 3 393 . 1 1 131 131 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 5809 3 394 . 1 1 131 131 SER HB2 H 1 3.81 0.01 . 1 . . . . . . . . 5809 3 395 . 1 1 131 131 SER HB3 H 1 3.41 0.01 . 1 . . . . . . . . 5809 3 396 . 1 1 132 132 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3 397 . 1 1 132 132 VAL HA H 1 3 0.01 . 1 . . . . . . . . 5809 3 398 . 1 1 132 132 VAL HB H 1 1.75 0.01 . 1 . . . . . . . . 5809 3 399 . 1 1 132 132 VAL HG11 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 400 . 1 1 132 132 VAL HG12 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 401 . 1 1 132 132 VAL HG13 H 1 0.04 0.01 . 1 . . . . . . . . 5809 3 402 . 1 1 132 132 VAL HG21 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 403 . 1 1 132 132 VAL HG22 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 404 . 1 1 132 132 VAL HG23 H 1 0.54 0.01 . 1 . . . . . . . . 5809 3 405 . 1 1 133 133 SER H H 1 7.2 0.01 . 1 . . . . . . . . 5809 3 406 . 1 1 133 133 SER HA H 1 3.92 0.01 . 1 . . . . . . . . 5809 3 407 . 1 1 133 133 SER HB2 H 1 3.55 0.01 . 2 . . . . . . . . 5809 3 408 . 1 1 133 133 SER HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5809 3 409 . 1 1 134 134 THR H H 1 8.01 0.01 . 1 . . . . . . . . 5809 3 410 . 1 1 134 134 THR HA H 1 3.71 0.01 . 1 . . . . . . . . 5809 3 411 . 1 1 134 134 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 5809 3 412 . 1 1 134 134 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 413 . 1 1 134 134 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 414 . 1 1 134 134 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5809 3 415 . 1 1 135 135 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 5809 3 416 . 1 1 135 135 VAL HA H 1 4.21 0.01 . 1 . . . . . . . . 5809 3 417 . 1 1 135 135 VAL HB H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 418 . 1 1 135 135 VAL HG11 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 419 . 1 1 135 135 VAL HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 420 . 1 1 135 135 VAL HG13 H 1 1.45 0.01 . 2 . . . . . . . . 5809 3 421 . 1 1 135 135 VAL HG21 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 422 . 1 1 135 135 VAL HG22 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 423 . 1 1 135 135 VAL HG23 H 1 0.9 0.01 . 2 . . . . . . . . 5809 3 424 . 1 1 136 136 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 5809 3 425 . 1 1 136 136 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . 5809 3 426 . 1 1 136 136 LEU HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5809 3 427 . 1 1 136 136 LEU HB3 H 1 0.91 0.01 . 2 . . . . . . . . 5809 3 428 . 1 1 136 136 LEU HG H 1 1.7 0.01 . 1 . . . . . . . . 5809 3 429 . 1 1 136 136 LEU HD11 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 430 . 1 1 136 136 LEU HD12 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 431 . 1 1 136 136 LEU HD13 H 1 0.35 0.01 . 1 . . . . . . . . 5809 3 432 . 1 1 136 136 LEU HD21 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 433 . 1 1 136 136 LEU HD22 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 434 . 1 1 136 136 LEU HD23 H 1 2.3 0.01 . 1 . . . . . . . . 5809 3 435 . 1 1 137 137 THR H H 1 8.73 0.01 . 1 . . . . . . . . 5809 3 436 . 1 1 137 137 THR HA H 1 4.98 0.01 . 1 . . . . . . . . 5809 3 437 . 1 1 137 137 THR HG21 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 438 . 1 1 137 137 THR HG22 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 439 . 1 1 137 137 THR HG23 H 1 1.16 0.01 . 1 . . . . . . . . 5809 3 440 . 1 1 138 138 SER H H 1 7.78 0.01 . 1 . . . . . . . . 5809 3 441 . 1 1 138 138 SER HA H 1 4.4 0.01 . 1 . . . . . . . . 5809 3 442 . 1 1 138 138 SER HB2 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 443 . 1 1 138 138 SER HB3 H 1 4.1 0.01 . 1 . . . . . . . . 5809 3 444 . 1 1 139 139 LYS H H 1 8.5 0.01 . 1 . . . . . . . . 5809 3 445 . 1 1 140 140 TYR H H 1 8.2 0.01 . 1 . . . . . . . . 5809 3 446 . 1 1 140 140 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5809 3 447 . 1 1 140 140 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5809 3 448 . 1 1 140 140 TYR HB3 H 1 2.85 0.01 . 2 . . . . . . . . 5809 3 449 . 1 1 140 140 TYR HD1 H 1 7.47 0.01 . 1 . . . . . . . . 5809 3 450 . 1 1 140 140 TYR HE2 H 1 7.03 0.01 . 1 . . . . . . . . 5809 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 164 5809 3 1 165 5809 3 1 166 5809 3 1 167 5809 3 1 168 5809 3 1 169 5809 3 stop_ save_ save_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5809 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _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 $sample1 . 5809 4 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 . 4 3 1 1 HEM_ox 1HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 2 . 4 3 1 1 HEM_ox 2HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 3 . 4 3 1 1 HEM_ox 3HMB H 1 16.15 0.2 . 1 . . . . . . . . 5809 4 4 . 4 3 1 1 HEM_ox 1HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 5 . 4 3 1 1 HEM_ox 2HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 6 . 4 3 1 1 HEM_ox 3HMC H 1 8.17 0.2 . 1 . . . . . . . . 5809 4 7 . 4 3 1 1 HEM_ox 1HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 8 . 4 3 1 1 HEM_ox 2HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 9 . 4 3 1 1 HEM_ox 3HMD H 1 21.83 0.2 . 1 . . . . . . . . 5809 4 10 . 4 3 1 1 HEM_ox 1HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 11 . 4 3 1 1 HEM_ox 2HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 12 . 4 3 1 1 HEM_ox 3HMA H 1 8.75 0.2 . 1 . . . . . . . . 5809 4 13 . 4 3 1 1 HEM_ox HAB H 1 13.96 0.2 . 1 . . . . . . . . 5809 4 14 . 4 3 1 1 HEM_ox 1HBB H 1 -3.18 0.2 . 1 . . . . . . . . 5809 4 15 . 4 3 1 1 HEM_ox 2HBB H 1 -2.9 0.2 . 1 . . . . . . . . 5809 4 16 . 4 3 1 1 HEM_ox HAC H 1 7.3 0.2 . 1 . . . . . . . . 5809 4 17 . 4 3 1 1 HEM_ox 1HBC H 1 -0.13 0.2 . 1 . . . . . . . . 5809 4 18 . 4 3 1 1 HEM_ox 2HBC H 1 0.84 0.2 . 1 . . . . . . . . 5809 4 19 . 4 3 1 1 HEM_ox 1HAD H 1 12.63 0.2 . 1 . . . . . . . . 5809 4 20 . 4 3 1 1 HEM_ox 2HAD H 1 11.29 0.2 . 1 . . . . . . . . 5809 4 21 . 4 3 1 1 HEM_ox 1HBD H 1 -0.25 0.2 . 1 . . . . . . . . 5809 4 22 . 4 3 1 1 HEM_ox 2HBD H 1 -1.93 0.2 . 1 . . . . . . . . 5809 4 23 . 4 3 1 1 HEM_ox 1HAA H 1 1.62 0.2 . 1 . . . . . . . . 5809 4 24 . 4 3 1 1 HEM_ox 2HAA H 1 2.65 0.2 . 1 . . . . . . . . 5809 4 25 . 4 3 1 1 HEM_ox 1HBA H 1 -0.7 0.2 . 1 . . . . . . . . 5809 4 26 . 4 3 1 1 HEM_ox 2HBA H 1 -0.62 0.2 . 1 . . . . . . . . 5809 4 27 . 4 3 1 1 HEM_ox HHC H 1 1.81 0.4 . 1 . . . . . . . . 5809 4 28 . 4 3 1 1 HEM_ox HHD H 1 3.48 0.4 . 1 . . . . . . . . 5809 4 29 . 4 3 1 1 HEM_ox HHA H 1 3.52 0.4 . 1 . . . . . . . . 5809 4 30 . 4 3 1 1 HEM_ox HHB H 1 1.66 0.4 . 1 . . . . . . . . 5809 4 stop_ save_