data_6230 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6230 _Entry.Title ; 1H Chemical Shift Assignments for the cyanomet complex of the isolated, tetrameric beta-chain from human adult hemoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-10 _Entry.Accession_date 2004-06-11 _Entry.Last_release_date 2004-06-11 _Entry.Original_release_date 2004-06-11 _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. . . 6230 2 Urszula Kolczak . . . . 6230 3 Gerd 'La Mar' . N. . . 6230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 6230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1026 6230 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 . . 2004-09-01 . original BMRB . 6230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5809 'human hemglobin A' 6230 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6230 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _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, tetrameric beta-chain from human adult hemoglobin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1701 _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 75 _Citation.Page_last 87 _Citation.Year 2004 _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. . . 6230 1 2 Urszula Kolczak . . . . 6230 1 3 Gerd 'La Mar' . N. . . 6230 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6230 1 b-chain 6230 1 'contact shift' 6230 1 'dipolar shift' 6230 1 'hemoglobin A' 6230 1 'magnetic axes' 6230 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hb_A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hb_A _Assembly.Entry_ID 6230 _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 'all free' _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 tetramer 6230 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 'hemogobin A beta subunit, chain 1' 1 $bHb . . . native . . 1 . . 6230 1 2 'hemogobin A beta subunit, chain 2' 1 $bHb . . . native . . 1 . . 6230 1 3 'hemogobin A beta subunit, chain 3' 1 $bHb . . . native . . 1 . . 6230 1 4 'hemogobin A beta subunit, chain 4' 1 $bHb . . . native . . 1 . . 6230 1 5 heme 2 $HEM_ox . . . native . . . . . 6230 1 6 cyanide 3 $entity_CYN . . . native . . . . . 6230 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.' 6230 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hb A' abbreviation 6230 1 'human hemglobin A' system 6230 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'oxygen carrier' 6230 1 'oxygen transport' 6230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bHb _Entity.Sf_category entity _Entity.Sf_framecode bHb _Entity.Entry_ID 6230 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human adult hemoglobin' _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 ; VHLTPEEKSAVTALWGKVNV DEVGGEALGRLLVVYPWTQR FFESFGDLSTPDAVMGNPKV KAHGKKVLGAFSDGLAHLDN LKGTFATLSELHCDKLHVDP ENFRLLGNVLVCVLAHHFGK EFTPPVQAAYQKVVAGVANA LAHKYH ; _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 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 1053 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 1102 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 2006 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 2708 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 2710 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 5856 . 'globin subunit beta' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 7125 . 'beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . BMRB 908 . 'hemoglobin A beta chain' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1A00 . 'Hemoglobin (Val Beta1 Met, Trp Beta37 Tyr) Mutant' . . . . . 100.00 146 98.63 100.00 1.03e-78 . . . . 6230 1 . . PDB 1A01 . 'Hemoglobin (Val Beta1 Met, Trp Beta37 Ala) Mutant' . . . . . 100.00 146 98.63 99.32 3.46e-78 . . . . 6230 1 . . PDB 1A0U . 'Hemoglobin (Val Beta1 Met) Mutant' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1A0Z . 'Hemoglobin (Val Beta1 Met) Mutant' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1A3N . 'Deoxy Human Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1A3O . 'Artificial Mutant (Alpha Y42h) Of Deoxy Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1ABW . 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 146 98.63 99.32 1.19e-78 . . . . 6230 1 . . PDB 1ABY . 'Cyanomet Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 146 98.63 99.32 1.19e-78 . . . . 6230 1 . . PDB 1AJ9 . 'R-State Human Carbonmonoxyhemoglobin Alpha-A53s' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1B86 . 'Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1BBB . 'A Third Quaternary Structure Of Human Hemoglobin A At 1.7- Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1BIJ . 'Crosslinked, Deoxy Human Hemoglobin A' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1BUW . 'Crystal Structure Of S-Nitroso-Nitrosyl Human Hemoglobin A' . . . . . 100.00 146 99.32 99.32 1.66e-78 . . . . 6230 1 . . PDB 1BZ0 . 'Hemoglobin A (Human, Deoxy, High Salt)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1BZ1 . 'Hemoglobin (Alpha + Met) Variant' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1BZZ . 'Hemoglobin (Alpha V1m) Mutant' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1C7B . 'Deoxy Rhb1.0 (Recombinant Hemoglobin)' . . . . . 100.00 146 98.63 99.32 1.19e-78 . . . . 6230 1 . . PDB 1C7C . 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' . . . . . 100.00 146 98.63 99.32 1.19e-78 . . . . 6230 1 . . PDB 1C7D . 'Deoxy Rhb1.2 (Recombinant Hemoglobin)' . . . . . 100.00 146 98.63 99.32 1.19e-78 . . . . 6230 1 . . PDB 1CBL . ; The 1.9 Angstrom Structure Of Deoxy-Beta4 Hemoglobin: Analysis Of The Partitioning Of Quaternary-Associated And Ligand-Induced Changes In Tertiary Structure ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1CBM . ; The 1.8 Angstrom Structure Of Carbonmonoxy-Beta4 Hemoglobin: Analysis Of A Homotetramer With The R Quaternary Structure Of Liganded Alpha2beta2 Hemoglobin ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1CLS . 'Cross-Linked Human Hemoglobin Deoxy' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1CMY . 'The Mutation Beta99 Asp-Tyr Stabilizes Y-A New, Composite Quaternary State Of Human Hemoglobin' . . . . . 100.00 146 99.32 99.32 1.34e-78 . . . . 6230 1 . . PDB 1COH . 'Structure Of Haemoglobin In The Deoxy Quaternary State With Ligand Bound At The Alpha Haems' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1DKE . 'Ni Beta Heme Human Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1DXT . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . PDB 1DXU . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1DXV . 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' . . . . . 99.32 146 100.00 100.00 2.92e-79 . . . . 6230 1 . . PDB 1FN3 . 'Crystal Structure Of Nickel Reconstituted Hemoglobin-A Case For Permanent, T-State Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1G9V . 'High Resolution Crystal Structure Of Deoxy Hemoglobin Complexed With A Potent Allosteric Effector' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1GBU . 'Deoxy (Beta-(C93a,C112g)) Human Hemoglobin' . . . . . 100.00 146 98.63 98.63 1.43e-77 . . . . 6230 1 . . PDB 1GBV . '(Alpha-Oxy, Beta-(C112g)deoxy) T-State Human Hemoglobin' . . . . . 100.00 146 99.32 99.32 2.30e-78 . . . . 6230 1 . . PDB 1GLI . 'Deoxyhemoglobin T38w (Alpha Chains), V1g (Alpha And Beta Chains)' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1GZX . 'Oxy T State Haemoglobin: Oxygen Bound At All Four Haems' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1HAB . 'Crosslinked Haemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1HAC . 'Crosslinked Haemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1HBA . ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; . . . . . 100.00 146 99.32 99.32 2.10e-78 . . . . 6230 1 . . PDB 1HBB . ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1HBS . 'Refined Crystal Structure Of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement At 3.0-Angstroms Resolution' . . . . . 100.00 146 99.32 99.32 9.02e-79 . . . . 6230 1 . . PDB 1HCO . 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 99.32 99.32 2.85e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1HHO . 'Structure Of Human Oxyhaemoglobin At 2.1 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1IRD . 'Crystal Structure Of Human Carbonmonoxy-Haemoglobin At 1.25 A Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1J3Y . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Hemoglobin; Crystal Structure Of Alpha(Fe)-Beta(Ni) Hemoglobin (Laser Photolysed) ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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) ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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) ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1J41 . ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(Fe) Hemoglobin (Laser Photolysed) ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1J7S . 'Crystal Structure Of Deoxy Hbalphayq, A Mutant Of Hba' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1JY7 . 'The Structure Of Human Methemoglobin. The Variation Of A Theme' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1K0Y . ; X-Ray Crystallographic Analyses Of Symmetrical Allosteric Effectors Of Hemoglobin. Compounds Designed To Link Primary And Secondary Binding Sites ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1K1K . 'Structure Of Mutant Human Carbonmonoxyhemoglobin C (Beta E6k) At 2.0 Angstrom Resolution In Phosphate Buffer.' . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1KD2 . 'Crystal Structure Of Human Deoxyhemoglobin In Absence Of Any Anions' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFL . 'Deoxy Hemoglobin (90% Relative Humidity)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFQ . 'Oxy Hemoglobin (93% Relative Humidity)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFT . 'Oxy Hemoglobin (90% Relative Humidity)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFV . 'Oxy Hemoglobin (88% Relative Humidity)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFY . 'Oxy Hemoglobin (84% Relative Humidity)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LFZ . 'Oxy Hemoglobin (25% Methanol)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1LJW . 'Crystal Structure Of Human Carbonmonoxy Hemoglobin At 2.16 A: A Snapshot Of The Allosteric Transition' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1MKO . 'A Fourth Quaternary Structure Of Human Hemoglobin A At 2.18 A Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 99.32 99.32 9.02e-79 . . . . 6230 1 . . PDB 1NIH . 'Structure Of Deoxy-Quaternary Haemoglobin With Liganded Beta Subunits' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1NQP . 'Crystal Structure Of Human Hemoglobin E At 1.73 A Resolution' . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1O1I . 'Cyanomet Hemoglobin (A-Gly-C:v1m,L29f,H58q; B,D:v1m,L106w)' . . . . . 100.00 146 98.63 99.32 1.94e-78 . . . . 6230 1 . . PDB 1O1J . 'Deoxy Hemoglobin (A-Gly-C:v1m,L29f,H58q; B,D:v1m,L106w)' . . . . . 100.00 146 98.63 99.32 1.94e-78 . . . . 6230 1 . . PDB 1O1K . 'Deoxy Hemoglobin (A,C:v1m; B,D:v1m,V67w)' . . . . . 100.00 146 98.63 99.32 2.28e-78 . . . . 6230 1 . . PDB 1O1L . 'Deoxy Hemoglobin (A-Gly-C:v1m,L29w,H58q; B,D:v1m)' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1O1M . 'Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29f,H58q B,D:v1m,V67w)' . . . . . 100.00 146 98.63 99.32 2.28e-78 . . . . 6230 1 . . PDB 1O1N . 'Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29w; B,D:v1m)' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1O1O . 'Deoxy Hemoglobin (A,C:v1m,V62l; B,D:v1m,V67l)' . . . . . 100.00 146 98.63 100.00 5.16e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1QXD . 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1QXE . 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1R1X . 'Crystal Structure Of Oxy-Human Hemoglobin Bassett At 2.15 Angstrom' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1R1Y . 'Crystal Structure Of Deoxy-Human Hemoglobin Bassett At 1.8 Angstrom' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1RPS . ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Hemoglobin Exposed To No Under Anerobic Conditions ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1RQ3 . 'Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Deoxyhemoglobin, Deoxyhemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1RQ4 . ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin, Hemoglobin Exposed To No Under Aerobic Conditions ; . . . . . 100.00 146 99.32 99.32 1.66e-78 . . . . 6230 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 ; . . . . . 100.00 146 98.63 99.32 4.63e-78 . . . . 6230 1 . . PDB 1RVW . 'R State Human Hemoglobin [alpha V96w], Carbonmonoxy' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1SDK . 'Cross-Linked, Carbonmonoxy Hemoglobin A' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1SDL . 'Cross-Linked, Carbonmonoxy Hemoglobin A' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1THB . 'Refinement Of A Partially Oxygenated T State Haemoglobin At 1.5 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1UIW . 'Crystal Structures Of Unliganded And Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82beta1 And Lys 82beta2' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1VWT . 'T State Human Hemoglobin [alpha V96w], Alpha Aquomet, Beta Deoxy' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XXT . 'The T-To-T High Transitions In Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XY0 . 'T-To-Thigh Transitions In Human Hemoglobin: Alphak40g Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XYE . 'T-To-Thigh Transitions In Human Hemoglobin: Alpha Y42a Deoxy Low Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XZ2 . 'Wild-Type Hemoglobin Deoxy No-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 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 ; . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XZ5 . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphal91a Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XZ7 . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphar92a Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XZU . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphad94g Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1XZV . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphap95a Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1Y09 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphan97a Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1Y0A . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140a Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1Y0C . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140f Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1Y0D . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Desarg141alpha Deoxy Low-Salt' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1Y0T . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1Y0W . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 99.32 100.00 2.22e-79 . . . . 6230 1 . . PDB 1Y22 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 5.85e-79 . . . . 6230 1 . . PDB 1Y2Z . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav34g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.62e-78 . . . . 6230 1 . . PDB 1Y31 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.98e-78 . . . . 6230 1 . . PDB 1Y35 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 100.00 8.09e-79 . . . . 6230 1 . . PDB 1Y45 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 1.49e-78 . . . . 6230 1 . . PDB 1Y46 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 100.00 1.03e-78 . . . . 6230 1 . . PDB 1Y4B . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 6.05e-78 . . . . 6230 1 . . PDB 1Y4F . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 3.46e-78 . . . . 6230 1 . . PDB 1Y4G . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 5.61e-78 . . . . 6230 1 . . PDB 1Y4P . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 4.63e-78 . . . . 6230 1 . . PDB 1Y4Q . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf42a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.59e-78 . . . . 6230 1 . . PDB 1Y4R . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf45a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.59e-78 . . . . 6230 1 . . PDB 1Y4V . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betac93a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 2.06e-78 . . . . 6230 1 . . PDB 1Y5F . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betal96a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 8.51e-79 . . . . 6230 1 . . PDB 1Y5J . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.69e-78 . . . . 6230 1 . . PDB 1Y5K . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betad99a Deoxy Low-Salt (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 1.55e-78 . . . . 6230 1 . . PDB 1Y7C . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.49e-78 . . . . 6230 1 . . PDB 1Y7D . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 2.26e-78 . . . . 6230 1 . . PDB 1Y7G . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan102a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.63e-78 . . . . 6230 1 . . PDB 1Y7Z . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan108a Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.63e-78 . . . . 6230 1 . . PDB 1Y83 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay145g Deoxy Low-Salt (1 Test Set)' . . . . . 100.00 146 98.63 99.32 3.32e-78 . . . . 6230 1 . . PDB 1Y85 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Deshis146beta Deoxy Low-Salt' . . . . . 99.32 145 100.00 100.00 5.80e-79 . . . . 6230 1 . . PDB 1Y8W . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphar92a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1YDZ . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphay140f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1YE0 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 99.32 5.85e-79 . . . . 6230 1 . . PDB 1YE1 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.98e-78 . . . . 6230 1 . . PDB 1YE2 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 100.00 8.09e-79 . . . . 6230 1 . . PDB 1YEN . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 1.49e-78 . . . . 6230 1 . . PDB 1YEO . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 3.46e-78 . . . . 6230 1 . . PDB 1YEQ . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Oxy (10 Test Sets)' . . . . . 100.00 146 98.63 100.00 1.03e-78 . . . . 6230 1 . . PDB 1YEU . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Oxy (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 5.61e-78 . . . . 6230 1 . . PDB 1YEV . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Oxy (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 4.63e-78 . . . . 6230 1 . . PDB 1YFF . 'Structure Of Human Carbonmonoxyhemoglobin C (Beta E6k): Two Quaternary States (R2 And R3) In One Crystal' . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1YG5 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 6.05e-78 . . . . 6230 1 . . PDB 1YGD . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Alpha Zinc Beta Oxy (10 Test Sets)' . . . . . 100.00 146 98.63 99.32 4.63e-78 . . . . 6230 1 . . PDB 1YGF . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.69e-78 . . . . 6230 1 . . PDB 1YH9 . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1YHE . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (5.0mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1YHR . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (10.0mm Ihp, 20% Peg) (10 Test Sets)' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 1YIE . 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (2.2mm Ihp, 13% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 99.32 3.46e-78 . . . . 6230 1 . . PDB 1YIH . 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Oxy (2.2mm Ihp, 20% Peg) (1 Test Set)' . . . . . 100.00 146 98.63 99.32 1.49e-78 . . . . 6230 1 . . PDB 1YVQ . 'The Low Salt (Peg) Crystal Structure Of Co Hemoglobin E (Betae26k) Approaching Physiological Ph (Ph 7.5)' . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1YVT . 'The High Salt (Phosphate) Crystal Structure Of Co Hemoglobin E (Glu26lys) At Physiological Ph (Ph 7.35)' . . . . . 100.00 146 99.32 100.00 4.08e-79 . . . . 6230 1 . . PDB 1YZI . 'A Novel Quaternary Structure Of Human Carbonmonoxy Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2D5Z . 'Crystal Structure Of T-State Human Hemoglobin Complexed With Three L35 Molecules' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2D60 . 'Crystal Structure Of Deoxy Human Hemoglobin Complexed With Two L35 Molecules' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2DN1 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Oxy Form' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2DN2 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Deoxy Form' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2DN3 . '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Carbonmonoxy Form' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2DXM . 'Neutron Structure Analysis Of Deoxy Human Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2H35 . 'Solution Structure Of Human Normal Adult Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HBC . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HBD . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HBE . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HBF . 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HBS . 'The High Resolution Crystal Structure Of Deoxyhemoglobin S' . . . . . 100.00 146 99.32 99.32 9.02e-79 . . . . 6230 1 . . PDB 2HCO . 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HHD . 'Oxygen Affinity Modulation By The N-Termini Of The Beta- Chains In Human And Bovine Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 2HHE . 'Oxygen Affinity Modulation By The N-Termini Of The Beta Chains In Human And Bovine Hemoglobin' . . . . . 98.63 145 100.00 100.00 1.40e-78 . . . . 6230 1 . . PDB 2YRS . 'Human Hemoglobin D Los Angeles: Crystal Structure' . . . . . 100.00 146 99.32 100.00 2.52e-79 . . . . 6230 1 . . PDB 3D17 . 'A Triply Ligated Crystal Structure Of Relaxed State Human Hemoglobin' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 3HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 4HHB . 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . PDB 6HBW . 'Crystal Structure Of Deoxy-Human Hemoglobin Beta6 Glu->trp' . . . . . 100.00 146 99.32 99.32 1.54e-78 . . . . 6230 1 . . DBJ BAG34767 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . EMBL CAA23756 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . EMBL CAA23758 . 'beta globin [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . EMBL CAA23759 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 147 98.63 98.63 3.40e-78 . . . . 6230 1 . . EMBL CAG38767 . 'HBB [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . EMBL CAG46711 . 'HBB [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . GenBank AAA16334 . 'beta-globin [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . GenBank AAA21100 . beta-globin . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . GenBank AAA21101 . beta-globin . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . GenBank AAA21102 . beta-globin . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . GenBank AAA21103 . beta-globin . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . PRF 0404170B . 'hemoglobin beta' . . . . . 100.00 146 98.63 98.63 3.82e-78 . . . . 6230 1 . . PRF 0907233B . 'hemoglobin beta' . . . . . 100.00 146 100.00 100.00 1.21e-79 . . . . 6230 1 . . REF NP_000509 . 'beta globin [Homo sapiens]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . REF XP_508242 . 'PREDICTED: hypothetical protein [Pan troglodytes]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . SWISS-PROT P02024 . 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' . . . . . 100.00 147 99.32 100.00 3.26e-79 . . . . 6230 1 . . SWISS-PROT P02025 . 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' . . . . . 100.00 146 98.63 98.63 3.46e-78 . . . . 6230 1 . . SWISS-PROT P68871 . 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Contains: LVV-hemorphin-7]' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . SWISS-PROT P68872 . 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 . . SWISS-PROT P68873 . 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' . . . . . 100.00 147 100.00 100.00 1.13e-79 . . . . 6230 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hb A' abbreviation 6230 1 'human adult hemoglobin' common 6230 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 . 6230 1 2 . HIS . 6230 1 3 . LEU . 6230 1 4 . THR . 6230 1 5 . PRO . 6230 1 6 . GLU . 6230 1 7 . GLU . 6230 1 8 . LYS . 6230 1 9 . SER . 6230 1 10 . ALA . 6230 1 11 . VAL . 6230 1 12 . THR . 6230 1 13 . ALA . 6230 1 14 . LEU . 6230 1 15 . TRP . 6230 1 16 . GLY . 6230 1 17 . LYS . 6230 1 18 . VAL . 6230 1 19 . ASN . 6230 1 20 . VAL . 6230 1 21 . ASP . 6230 1 22 . GLU . 6230 1 23 . VAL . 6230 1 24 . GLY . 6230 1 25 . GLY . 6230 1 26 . GLU . 6230 1 27 . ALA . 6230 1 28 . LEU . 6230 1 29 . GLY . 6230 1 30 . ARG . 6230 1 31 . LEU . 6230 1 32 . LEU . 6230 1 33 . VAL . 6230 1 34 . VAL . 6230 1 35 . TYR . 6230 1 36 . PRO . 6230 1 37 . TRP . 6230 1 38 . THR . 6230 1 39 . GLN . 6230 1 40 . ARG . 6230 1 41 . PHE . 6230 1 42 . PHE . 6230 1 43 . GLU . 6230 1 44 . SER . 6230 1 45 . PHE . 6230 1 46 . GLY . 6230 1 47 . ASP . 6230 1 48 . LEU . 6230 1 49 . SER . 6230 1 50 . THR . 6230 1 51 . PRO . 6230 1 52 . ASP . 6230 1 53 . ALA . 6230 1 54 . VAL . 6230 1 55 . MET . 6230 1 56 . GLY . 6230 1 57 . ASN . 6230 1 58 . PRO . 6230 1 59 . LYS . 6230 1 60 . VAL . 6230 1 61 . LYS . 6230 1 62 . ALA . 6230 1 63 . HIS . 6230 1 64 . GLY . 6230 1 65 . LYS . 6230 1 66 . LYS . 6230 1 67 . VAL . 6230 1 68 . LEU . 6230 1 69 . GLY . 6230 1 70 . ALA . 6230 1 71 . PHE . 6230 1 72 . SER . 6230 1 73 . ASP . 6230 1 74 . GLY . 6230 1 75 . LEU . 6230 1 76 . ALA . 6230 1 77 . HIS . 6230 1 78 . LEU . 6230 1 79 . ASP . 6230 1 80 . ASN . 6230 1 81 . LEU . 6230 1 82 . LYS . 6230 1 83 . GLY . 6230 1 84 . THR . 6230 1 85 . PHE . 6230 1 86 . ALA . 6230 1 87 . THR . 6230 1 88 . LEU . 6230 1 89 . SER . 6230 1 90 . GLU . 6230 1 91 . LEU . 6230 1 92 . HIS . 6230 1 93 . CYS . 6230 1 94 . ASP . 6230 1 95 . LYS . 6230 1 96 . LEU . 6230 1 97 . HIS . 6230 1 98 . VAL . 6230 1 99 . ASP . 6230 1 100 . PRO . 6230 1 101 . GLU . 6230 1 102 . ASN . 6230 1 103 . PHE . 6230 1 104 . ARG . 6230 1 105 . LEU . 6230 1 106 . LEU . 6230 1 107 . GLY . 6230 1 108 . ASN . 6230 1 109 . VAL . 6230 1 110 . LEU . 6230 1 111 . VAL . 6230 1 112 . CYS . 6230 1 113 . VAL . 6230 1 114 . LEU . 6230 1 115 . ALA . 6230 1 116 . HIS . 6230 1 117 . HIS . 6230 1 118 . PHE . 6230 1 119 . GLY . 6230 1 120 . LYS . 6230 1 121 . GLU . 6230 1 122 . PHE . 6230 1 123 . THR . 6230 1 124 . PRO . 6230 1 125 . PRO . 6230 1 126 . VAL . 6230 1 127 . GLN . 6230 1 128 . ALA . 6230 1 129 . ALA . 6230 1 130 . TYR . 6230 1 131 . GLN . 6230 1 132 . LYS . 6230 1 133 . VAL . 6230 1 134 . VAL . 6230 1 135 . ALA . 6230 1 136 . GLY . 6230 1 137 . VAL . 6230 1 138 . ALA . 6230 1 139 . ASN . 6230 1 140 . ALA . 6230 1 141 . LEU . 6230 1 142 . ALA . 6230 1 143 . HIS . 6230 1 144 . LYS . 6230 1 145 . TYR . 6230 1 146 . HIS . 6230 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 6230 1 . HIS 2 2 6230 1 . LEU 3 3 6230 1 . THR 4 4 6230 1 . PRO 5 5 6230 1 . GLU 6 6 6230 1 . GLU 7 7 6230 1 . LYS 8 8 6230 1 . SER 9 9 6230 1 . ALA 10 10 6230 1 . VAL 11 11 6230 1 . THR 12 12 6230 1 . ALA 13 13 6230 1 . LEU 14 14 6230 1 . TRP 15 15 6230 1 . GLY 16 16 6230 1 . LYS 17 17 6230 1 . VAL 18 18 6230 1 . ASN 19 19 6230 1 . VAL 20 20 6230 1 . ASP 21 21 6230 1 . GLU 22 22 6230 1 . VAL 23 23 6230 1 . GLY 24 24 6230 1 . GLY 25 25 6230 1 . GLU 26 26 6230 1 . ALA 27 27 6230 1 . LEU 28 28 6230 1 . GLY 29 29 6230 1 . ARG 30 30 6230 1 . LEU 31 31 6230 1 . LEU 32 32 6230 1 . VAL 33 33 6230 1 . VAL 34 34 6230 1 . TYR 35 35 6230 1 . PRO 36 36 6230 1 . TRP 37 37 6230 1 . THR 38 38 6230 1 . GLN 39 39 6230 1 . ARG 40 40 6230 1 . PHE 41 41 6230 1 . PHE 42 42 6230 1 . GLU 43 43 6230 1 . SER 44 44 6230 1 . PHE 45 45 6230 1 . GLY 46 46 6230 1 . ASP 47 47 6230 1 . LEU 48 48 6230 1 . SER 49 49 6230 1 . THR 50 50 6230 1 . PRO 51 51 6230 1 . ASP 52 52 6230 1 . ALA 53 53 6230 1 . VAL 54 54 6230 1 . MET 55 55 6230 1 . GLY 56 56 6230 1 . ASN 57 57 6230 1 . PRO 58 58 6230 1 . LYS 59 59 6230 1 . VAL 60 60 6230 1 . LYS 61 61 6230 1 . ALA 62 62 6230 1 . HIS 63 63 6230 1 . GLY 64 64 6230 1 . LYS 65 65 6230 1 . LYS 66 66 6230 1 . VAL 67 67 6230 1 . LEU 68 68 6230 1 . GLY 69 69 6230 1 . ALA 70 70 6230 1 . PHE 71 71 6230 1 . SER 72 72 6230 1 . ASP 73 73 6230 1 . GLY 74 74 6230 1 . LEU 75 75 6230 1 . ALA 76 76 6230 1 . HIS 77 77 6230 1 . LEU 78 78 6230 1 . ASP 79 79 6230 1 . ASN 80 80 6230 1 . LEU 81 81 6230 1 . LYS 82 82 6230 1 . GLY 83 83 6230 1 . THR 84 84 6230 1 . PHE 85 85 6230 1 . ALA 86 86 6230 1 . THR 87 87 6230 1 . LEU 88 88 6230 1 . SER 89 89 6230 1 . GLU 90 90 6230 1 . LEU 91 91 6230 1 . HIS 92 92 6230 1 . CYS 93 93 6230 1 . ASP 94 94 6230 1 . LYS 95 95 6230 1 . LEU 96 96 6230 1 . HIS 97 97 6230 1 . VAL 98 98 6230 1 . ASP 99 99 6230 1 . PRO 100 100 6230 1 . GLU 101 101 6230 1 . ASN 102 102 6230 1 . PHE 103 103 6230 1 . ARG 104 104 6230 1 . LEU 105 105 6230 1 . LEU 106 106 6230 1 . GLY 107 107 6230 1 . ASN 108 108 6230 1 . VAL 109 109 6230 1 . LEU 110 110 6230 1 . VAL 111 111 6230 1 . CYS 112 112 6230 1 . VAL 113 113 6230 1 . LEU 114 114 6230 1 . ALA 115 115 6230 1 . HIS 116 116 6230 1 . HIS 117 117 6230 1 . PHE 118 118 6230 1 . GLY 119 119 6230 1 . LYS 120 120 6230 1 . GLU 121 121 6230 1 . PHE 122 122 6230 1 . THR 123 123 6230 1 . PRO 124 124 6230 1 . PRO 125 125 6230 1 . VAL 126 126 6230 1 . GLN 127 127 6230 1 . ALA 128 128 6230 1 . ALA 129 129 6230 1 . TYR 130 130 6230 1 . GLN 131 131 6230 1 . LYS 132 132 6230 1 . VAL 133 133 6230 1 . VAL 134 134 6230 1 . ALA 135 135 6230 1 . GLY 136 136 6230 1 . VAL 137 137 6230 1 . ALA 138 138 6230 1 . ASN 139 139 6230 1 . ALA 140 140 6230 1 . LEU 141 141 6230 1 . ALA 142 142 6230 1 . HIS 143 143 6230 1 . LYS 144 144 6230 1 . TYR 145 145 6230 1 . HIS 146 146 6230 1 stop_ save_ save_HEM_ox _Entity.Sf_category entity _Entity.Sf_framecode HEM_ox _Entity.Entry_ID 6230 _Entity.ID 2 _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 6230 2 'PROTOPORPHYRIN IX CONTAINING FE' common 6230 2 heme abbreviation 6230 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 . HEM_ox . 6230 2 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 6230 2 stop_ save_ save_entity_CYN _Entity.Sf_category entity _Entity.Sf_framecode entity_CYN _Entity.Entry_ID 6230 _Entity.ID 3 _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 6230 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYANIDE ION' BMRB 6230 3 CYN 'Three letter code' 6230 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 1 CYN $chem_comp_CYN 6230 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 6230 _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 $bHb . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6230 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 6230 _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 $bHb . 'purified from the natural source' . . . . . . . . . . . . . . . . 6230 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM_ox _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM_ox _Chem_comp.Entry_ID 6230 _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 6230 HEM_ox heme abbreviation 6230 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 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C1B . C1B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C1C . C1C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C1D . C1D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C2A . C2A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C2B . C2B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C2C . C2C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C2D . C2D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C3A . C3A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C3B . C3B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C3C . C3C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C3D . C3D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C4A . C4A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C4B . C4B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C4C . C4C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox C4D . C4D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CAA . CAA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CAB . CAB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CAC . CAC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CAD . CAD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CBA . CBA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CBB . CBB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CBC . CBC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CBD . CBD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CGA . CGA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CGD . CGD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CHA . CHA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CHB . CHB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CHC . CHC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CHD . CHD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CMA . CMA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CMB . CMB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CMC . CMC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox CMD . CMD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox FE . FE . . FE . . . 3+ . 3+ 1 . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HAA . 1HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HAD . 1HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HBA . 1HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HBB . 1HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HBC . 1HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HBD . 1HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HMA . 1HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HMB . 1HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HMC . 1HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 1HMD . 1HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HAA . 2HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HAD . 2HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HBA . 2HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HBB . 2HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HBC . 2HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HBD . 2HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HMA . 2HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HMB . 2HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HMC . 2HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 2HMD . 2HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 3HMA . 3HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 3HMB . 3HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 3HMC . 3HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox 3HMD . 3HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox H2A . H2A . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox H2D . H2D . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HAB . HAB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HAC . HAC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HHA . HHA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HHB . HHB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HHC . HHC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox HHD . HHD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox NA . 'N A' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox NB . 'N B' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox NC . 'N C' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox ND . 'N D' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox O1A . O1A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox O1D . O1D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox O2A . O2A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 HEM_ox O2D . O2D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6230 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 . 6230 HEM_ox . CHA . 6230 HEM_ox . CHB . 6230 HEM_ox . CHC . 6230 HEM_ox . CHD . 6230 HEM_ox . NA . 6230 HEM_ox . C1A . 6230 HEM_ox . C2A . 6230 HEM_ox . C3A . 6230 HEM_ox . C4A . 6230 HEM_ox . CMA . 6230 HEM_ox . CAA . 6230 HEM_ox . CBA . 6230 HEM_ox . CGA . 6230 HEM_ox . O1A . 6230 HEM_ox . O2A . 6230 HEM_ox . NB . 6230 HEM_ox . C1B . 6230 HEM_ox . C2B . 6230 HEM_ox . C3B . 6230 HEM_ox . C4B . 6230 HEM_ox . CMB . 6230 HEM_ox . CAB . 6230 HEM_ox . CBB . 6230 HEM_ox . NC . 6230 HEM_ox . C1C . 6230 HEM_ox . C2C . 6230 HEM_ox . C3C . 6230 HEM_ox . C4C . 6230 HEM_ox . CMC . 6230 HEM_ox . CAC . 6230 HEM_ox . CBC . 6230 HEM_ox . ND . 6230 HEM_ox . C1D . 6230 HEM_ox . C2D . 6230 HEM_ox . C3D . 6230 HEM_ox . C4D . 6230 HEM_ox . CMD . 6230 HEM_ox . CAD . 6230 HEM_ox . CBD . 6230 HEM_ox . CGD . 6230 HEM_ox . O1D . 6230 HEM_ox . O2D . 6230 HEM_ox . HHA . 6230 HEM_ox . HHB . 6230 HEM_ox . HHC . 6230 HEM_ox . HHD . 6230 HEM_ox . 1HMA . 6230 HEM_ox . 2HMA . 6230 HEM_ox . 3HMA . 6230 HEM_ox . 1HAA . 6230 HEM_ox . 2HAA . 6230 HEM_ox . 1HBA . 6230 HEM_ox . 2HBA . 6230 HEM_ox . H2A . 6230 HEM_ox . 1HMB . 6230 HEM_ox . 2HMB . 6230 HEM_ox . 3HMB . 6230 HEM_ox . HAB . 6230 HEM_ox . 1HBB . 6230 HEM_ox . 2HBB . 6230 HEM_ox . 1HMC . 6230 HEM_ox . 2HMC . 6230 HEM_ox . 3HMC . 6230 HEM_ox . HAC . 6230 HEM_ox . 1HBC . 6230 HEM_ox . 2HBC . 6230 HEM_ox . 1HMD . 6230 HEM_ox . 2HMD . 6230 HEM_ox . 3HMD . 6230 HEM_ox . 1HAD . 6230 HEM_ox . 2HAD . 6230 HEM_ox . 1HBD . 6230 HEM_ox . 2HBD . 6230 HEM_ox . H2D . 6230 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 . . . . 6230 HEM_ox 2 . SING FE NB . . . . 6230 HEM_ox 3 . SING FE NC . . . . 6230 HEM_ox 4 . SING FE ND . . . . 6230 HEM_ox 5 . DOUB CHA C1A . . . . 6230 HEM_ox 6 . SING CHA C4D . . . . 6230 HEM_ox 7 . SING CHA HHA . . . . 6230 HEM_ox 8 . DOUB CHB C4A . . . . 6230 HEM_ox 9 . SING CHB C1B . . . . 6230 HEM_ox 10 . SING CHB HHB . . . . 6230 HEM_ox 11 . DOUB CHC C4B . . . . 6230 HEM_ox 12 . SING CHC C1C . . . . 6230 HEM_ox 13 . SING CHC HHC . . . . 6230 HEM_ox 14 . SING CHD C4C . . . . 6230 HEM_ox 15 . DOUB CHD C1D . . . . 6230 HEM_ox 16 . SING CHD HHD . . . . 6230 HEM_ox 17 . SING NA C1A . . . . 6230 HEM_ox 18 . SING NA C4A . . . . 6230 HEM_ox 19 . SING C1A C2A . . . . 6230 HEM_ox 20 . DOUB C2A C3A . . . . 6230 HEM_ox 21 . SING C2A CAA . . . . 6230 HEM_ox 22 . SING C3A C4A . . . . 6230 HEM_ox 23 . SING C3A CMA . . . . 6230 HEM_ox 24 . SING CMA 1HMA . . . . 6230 HEM_ox 25 . SING CMA 2HMA . . . . 6230 HEM_ox 26 . SING CMA 3HMA . . . . 6230 HEM_ox 27 . SING CAA CBA . . . . 6230 HEM_ox 28 . SING CAA 1HAA . . . . 6230 HEM_ox 29 . SING CAA 2HAA . . . . 6230 HEM_ox 30 . SING CBA CGA . . . . 6230 HEM_ox 31 . SING CBA 1HBA . . . . 6230 HEM_ox 32 . SING CBA 2HBA . . . . 6230 HEM_ox 33 . DOUB CGA O1A . . . . 6230 HEM_ox 34 . SING CGA O2A . . . . 6230 HEM_ox 35 . SING O2A H2A . . . . 6230 HEM_ox 36 . DOUB NB C1B . . . . 6230 HEM_ox 37 . SING NB C4B . . . . 6230 HEM_ox 38 . SING C1B C2B . . . . 6230 HEM_ox 39 . DOUB C2B C3B . . . . 6230 HEM_ox 40 . SING C2B CMB . . . . 6230 HEM_ox 41 . SING C3B C4B . . . . 6230 HEM_ox 42 . SING C3B CAB . . . . 6230 HEM_ox 43 . SING CMB 1HMB . . . . 6230 HEM_ox 44 . SING CMB 2HMB . . . . 6230 HEM_ox 45 . SING CMB 3HMB . . . . 6230 HEM_ox 46 . DOUB CAB CBB . . . . 6230 HEM_ox 47 . SING CAB HAB . . . . 6230 HEM_ox 48 . SING CBB 1HBB . . . . 6230 HEM_ox 49 . SING CBB 2HBB . . . . 6230 HEM_ox 50 . SING NC C1C . . . . 6230 HEM_ox 51 . SING NC C4C . . . . 6230 HEM_ox 52 . DOUB C1C C2C . . . . 6230 HEM_ox 53 . SING C2C C3C . . . . 6230 HEM_ox 54 . SING C2C CMC . . . . 6230 HEM_ox 55 . DOUB C3C C4C . . . . 6230 HEM_ox 56 . SING C3C CAC . . . . 6230 HEM_ox 57 . SING CMC 1HMC . . . . 6230 HEM_ox 58 . SING CMC 2HMC . . . . 6230 HEM_ox 59 . SING CMC 3HMC . . . . 6230 HEM_ox 60 . DOUB CAC CBC . . . . 6230 HEM_ox 61 . SING CAC HAC . . . . 6230 HEM_ox 62 . SING CBC 1HBC . . . . 6230 HEM_ox 63 . SING CBC 2HBC . . . . 6230 HEM_ox 64 . SING ND C1D . . . . 6230 HEM_ox 65 . DOUB ND C4D . . . . 6230 HEM_ox 66 . SING C1D C2D . . . . 6230 HEM_ox 67 . DOUB C2D C3D . . . . 6230 HEM_ox 68 . SING C2D CMD . . . . 6230 HEM_ox 69 . SING C3D C4D . . . . 6230 HEM_ox 70 . SING C3D CAD . . . . 6230 HEM_ox 71 . SING CMD 1HMD . . . . 6230 HEM_ox 72 . SING CMD 2HMD . . . . 6230 HEM_ox 73 . SING CMD 3HMD . . . . 6230 HEM_ox 74 . SING CAD CBD . . . . 6230 HEM_ox 75 . SING CAD 1HAD . . . . 6230 HEM_ox 76 . SING CAD 2HAD . . . . 6230 HEM_ox 77 . SING CBD CGD . . . . 6230 HEM_ox 78 . SING CBD 1HBD . . . . 6230 HEM_ox 79 . SING CBD 2HBD . . . . 6230 HEM_ox 80 . DOUB CGD O1D . . . . 6230 HEM_ox 81 . SING CGD O2D . . . . 6230 HEM_ox 82 . SING O2D H2D . . . . 6230 HEM_ox stop_ save_ save_chem_comp_CYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYN _Chem_comp.Entry_ID 6230 _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 6230 CYN XFXPMWWXUTWYJX-UHFFFAOYSA-N InChIKey InChI 1.03 6230 CYN [C-]#N SMILES ACDLabs 10.04 6230 CYN [C-]#N SMILES CACTVS 3.341 6230 CYN [C-]#N SMILES 'OpenEye OEToolkits' 1.5.0 6230 CYN [C-]#N SMILES_CANONICAL CACTVS 3.341 6230 CYN [C-]#N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6230 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 6230 CYN cyanide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6230 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 . 6230 CYN N N N N . N . . N 0 . . . 1 no no . . . . 6.693 . -5.522 . 16.471 . 0.000 0.000 0.524 2 . 6230 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 . 6230 CYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_bHb_tetramer_sample _Sample.Sf_category sample _Sample.Sf_framecode bHb_tetramer_sample _Sample.Entry_ID 6230 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Human Hb A was isolated and purified from human blood, and subunit separation were carried out following standard procedures. Cyanomet complexes were prepared by oxidizing the the oxyhemoglobin with potassium ferricyanide, followed by chromatography. ; _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 adult hemoglobin' . . . 1 $bHb . . 2 1 3 mM . . . . 6230 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 6230 _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* 8.4 0.2 n/a 6230 1 temperature 303 1 K 6230 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 6230 _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* 5.4 0.2 n/a 6230 2 temperature 303 1 K 6230 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 6230 _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 6230 _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 6230 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6230 _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 . . . 6230 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 6230 1 3 NMR_spectrometer_3 GE . . 500 . . . 6230 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 6230 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6230 1 2 '1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6230 1 3 '1H WEFT-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6230 1 4 '1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6230 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 6230 _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 . . . . . 6230 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 6230 _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 $bHb_tetramer_sample . 6230 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 19 19 ASN H H 1 8.21 0.01 . 1 . . . . . . . . 6230 1 2 . 1 1 19 19 ASN HA H 1 4.21 0.01 . 1 . . . . . . . . 6230 1 3 . 1 1 19 19 ASN HB2 H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 4 . 1 1 19 19 ASN HB3 H 1 2.5 0.01 . 1 . . . . . . . . 6230 1 5 . 1 1 20 20 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 6230 1 6 . 1 1 20 20 VAL HA H 1 3.05 0.01 . 1 . . . . . . . . 6230 1 7 . 1 1 20 20 VAL HB H 1 1.8 0.01 . 1 . . . . . . . . 6230 1 8 . 1 1 20 20 VAL HG11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 9 . 1 1 20 20 VAL HG12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 10 . 1 1 20 20 VAL HG13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 11 . 1 1 20 20 VAL HG21 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 12 . 1 1 20 20 VAL HG22 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 13 . 1 1 20 20 VAL HG23 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 14 . 1 1 21 21 ASP H H 1 8.1 0.01 . 1 . . . . . . . . 6230 1 15 . 1 1 21 21 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 6230 1 16 . 1 1 22 22 GLU H H 1 7.5 0.01 . 1 . . . . . . . . 6230 1 17 . 1 1 22 22 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 18 . 1 1 23 23 VAL H H 1 7.85 0.01 . 1 . . . . . . . . 6230 1 19 . 1 1 23 23 VAL HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 1 20 . 1 1 23 23 VAL HB H 1 1.7 0.01 . 1 . . . . . . . . 6230 1 21 . 1 1 23 23 VAL HG11 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 22 . 1 1 23 23 VAL HG12 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 23 . 1 1 23 23 VAL HG13 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 24 . 1 1 23 23 VAL HG21 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 25 . 1 1 23 23 VAL HG22 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 26 . 1 1 23 23 VAL HG23 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 27 . 1 1 24 24 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 6230 1 28 . 1 1 24 24 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 29 . 1 1 24 24 GLY HA3 H 1 4.11 0.01 . 1 . . . . . . . . 6230 1 30 . 1 1 25 25 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 6230 1 31 . 1 1 26 26 GLU H H 1 8.64 0.01 . 1 . . . . . . . . 6230 1 32 . 1 1 26 26 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 33 . 1 1 27 27 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 34 . 1 1 27 27 ALA HA H 1 4.83 0.01 . 1 . . . . . . . . 6230 1 35 . 1 1 27 27 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 36 . 1 1 27 27 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 37 . 1 1 27 27 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 38 . 1 1 28 28 LEU H H 1 8 0.01 . 1 . . . . . . . . 6230 1 39 . 1 1 28 28 LEU HA H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 40 . 1 1 28 28 LEU HB2 H 1 3.81 0.01 . 1 . . . . . . . . 6230 1 41 . 1 1 28 28 LEU HB3 H 1 2.92 0.01 . 1 . . . . . . . . 6230 1 42 . 1 1 28 28 LEU HG H 1 4.38 0.01 . 2 . . . . . . . . 6230 1 43 . 1 1 28 28 LEU HD11 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 44 . 1 1 28 28 LEU HD12 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 45 . 1 1 28 28 LEU HD13 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 46 . 1 1 28 28 LEU HD21 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 47 . 1 1 28 28 LEU HD22 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 48 . 1 1 28 28 LEU HD23 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 49 . 1 1 29 29 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 50 . 1 1 29 29 GLY HA2 H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 51 . 1 1 30 30 ARG H H 1 8.85 0.01 . 1 . . . . . . . . 6230 1 52 . 1 1 30 30 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 6230 1 53 . 1 1 31 31 LEU H H 1 8.85 0.01 . 2 . . . . . . . . 6230 1 54 . 1 1 31 31 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 1 55 . 1 1 32 32 LEU H H 1 8.85 0.01 . 1 . . . . . . . . 6230 1 56 . 1 1 32 32 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 57 . 1 1 32 32 LEU HB2 H 1 2.15 0.01 . 1 . . . . . . . . 6230 1 58 . 1 1 32 32 LEU HB3 H 1 1.87 0.01 . 1 . . . . . . . . 6230 1 59 . 1 1 32 32 LEU HG H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 60 . 1 1 32 32 LEU HD11 H 1 1 0.03 . 2 . . . . . . . . 6230 1 61 . 1 1 32 32 LEU HD12 H 1 1 0.03 . 2 . . . . . . . . 6230 1 62 . 1 1 32 32 LEU HD13 H 1 1 0.03 . 2 . . . . . . . . 6230 1 63 . 1 1 32 32 LEU HD21 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 64 . 1 1 32 32 LEU HD22 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 65 . 1 1 32 32 LEU HD23 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 66 . 1 1 33 33 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 67 . 1 1 33 33 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 68 . 1 1 33 33 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 1 69 . 1 1 33 33 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 70 . 1 1 33 33 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 71 . 1 1 33 33 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 72 . 1 1 33 33 VAL HG21 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 73 . 1 1 33 33 VAL HG22 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 74 . 1 1 33 33 VAL HG23 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 75 . 1 1 34 34 VAL H H 1 7.5 0.01 . 1 . . . . . . . . 6230 1 76 . 1 1 34 34 VAL HA H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 77 . 1 1 34 34 VAL HB H 1 1.1 0.01 . 1 . . . . . . . . 6230 1 78 . 1 1 34 34 VAL HG11 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 79 . 1 1 34 34 VAL HG12 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 80 . 1 1 34 34 VAL HG13 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 81 . 1 1 34 34 VAL HG21 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 82 . 1 1 34 34 VAL HG22 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 83 . 1 1 34 34 VAL HG23 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 84 . 1 1 35 35 TYR H H 1 7.75 0.01 . 1 . . . . . . . . 6230 1 85 . 1 1 35 35 TYR HA H 1 2.99 0.01 . 1 . . . . . . . . 6230 1 86 . 1 1 35 35 TYR HB2 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 87 . 1 1 35 35 TYR HB3 H 1 2.2 0.01 . 2 . . . . . . . . 6230 1 88 . 1 1 35 35 TYR HD1 H 1 6.81 0.01 . 1 . . . . . . . . 6230 1 89 . 1 1 35 35 TYR HE2 H 1 7.15 0.01 . 1 . . . . . . . . 6230 1 90 . 1 1 35 35 TYR HH H 1 8.7 0.01 . 1 . . . . . . . . 6230 1 91 . 1 1 36 36 PRO HA H 1 3.76 0.01 . 1 . . . . . . . . 6230 1 92 . 1 1 37 37 TRP H H 1 7.84 0.01 . 1 . . . . . . . . 6230 1 93 . 1 1 37 37 TRP HA H 1 4.03 0.01 . 1 . . . . . . . . 6230 1 94 . 1 1 38 38 THR H H 1 8.48 0.01 . 2 . . . . . . . . 6230 1 95 . 1 1 38 38 THR HA H 1 3 0.01 . 1 . . . . . . . . 6230 1 96 . 1 1 38 38 THR HB H 1 3.55 0.01 . 1 . . . . . . . . 6230 1 97 . 1 1 38 38 THR HG21 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 98 . 1 1 38 38 THR HG22 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 99 . 1 1 38 38 THR HG23 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 100 . 1 1 39 39 GLN H H 1 8.05 0.01 . 1 . . . . . . . . 6230 1 101 . 1 1 39 39 GLN HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 1 102 . 1 1 39 39 GLN HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 1 103 . 1 1 39 39 GLN HB3 H 1 2.1 0.01 . 2 . . . . . . . . 6230 1 104 . 1 1 40 40 ARG H H 1 8.01 0.01 . 2 . . . . . . . . 6230 1 105 . 1 1 40 40 ARG HA H 1 3.84 0.01 . 1 . . . . . . . . 6230 1 106 . 1 1 41 41 PHE H H 1 6.7 0.01 . 1 . . . . . . . . 6230 1 107 . 1 1 41 41 PHE HA H 1 3.15 0.01 . 1 . . . . . . . . 6230 1 108 . 1 1 41 41 PHE HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6230 1 109 . 1 1 41 41 PHE HB3 H 1 1.66 0.01 . 2 . . . . . . . . 6230 1 110 . 1 1 41 41 PHE HD1 H 1 5.96 0.01 . 1 . . . . . . . . 6230 1 111 . 1 1 41 41 PHE HE2 H 1 6.1 0.01 . 1 . . . . . . . . 6230 1 112 . 1 1 41 41 PHE HZ H 1 6.25 0.01 . 1 . . . . . . . . 6230 1 113 . 1 1 42 42 PHE H H 1 7.05 0.01 . 1 . . . . . . . . 6230 1 114 . 1 1 42 42 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 1 115 . 1 1 42 42 PHE HB2 H 1 2.98 0.01 . 2 . . . . . . . . 6230 1 116 . 1 1 42 42 PHE HB3 H 1 3.25 0.01 . 2 . . . . . . . . 6230 1 117 . 1 1 42 42 PHE HD1 H 1 7.03 0.2 . 1 . . . . . . . . 6230 1 118 . 1 1 42 42 PHE HE2 H 1 9.36 0.2 . 1 . . . . . . . . 6230 1 119 . 1 1 42 42 PHE HZ H 1 14.37 0.4 . 1 . . . . . . . . 6230 1 120 . 1 1 43 43 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 6230 1 121 . 1 1 43 43 GLU HA H 1 4.26 0.01 . 1 . . . . . . . . 6230 1 122 . 1 1 43 43 GLU HB2 H 1 2.28 0.01 . 2 . . . . . . . . 6230 1 123 . 1 1 43 43 GLU HB3 H 1 1.9 0.01 . 2 . . . . . . . . 6230 1 124 . 1 1 44 44 SER H H 1 8.04 0.01 . 1 . . . . . . . . 6230 1 125 . 1 1 44 44 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 126 . 1 1 44 44 SER HB2 H 1 4.03 0.01 . 2 . . . . . . . . 6230 1 127 . 1 1 44 44 SER HB3 H 1 3.85 0.01 . 2 . . . . . . . . 6230 1 128 . 1 1 45 45 PHE H H 1 7.59 0.01 . 1 . . . . . . . . 6230 1 129 . 1 1 45 45 PHE HB2 H 1 3.2 0.01 . 2 . . . . . . . . 6230 1 130 . 1 1 45 45 PHE HB3 H 1 2.45 0.01 . 2 . . . . . . . . 6230 1 131 . 1 1 45 45 PHE HD1 H 1 7.08 0.01 . 1 . . . . . . . . 6230 1 132 . 1 1 45 45 PHE HE2 H 1 7.6 0.01 . 1 . . . . . . . . 6230 1 133 . 1 1 45 45 PHE HZ H 1 7.45 0.01 . 1 . . . . . . . . 6230 1 134 . 1 1 46 46 GLY H H 1 8.71 0.01 . 1 . . . . . . . . 6230 1 135 . 1 1 46 46 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 136 . 1 1 46 46 GLY HA3 H 1 3.81 0.01 . 1 . . . . . . . . 6230 1 137 . 1 1 47 47 ASP H H 1 8 0.01 . 1 . . . . . . . . 6230 1 138 . 1 1 47 47 ASP HB2 H 1 3.08 0.01 . 2 . . . . . . . . 6230 1 139 . 1 1 47 47 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . 6230 1 140 . 1 1 48 48 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 6230 1 141 . 1 1 48 48 LEU HA H 1 4.31 0.01 . 1 . . . . . . . . 6230 1 142 . 1 1 49 49 SER H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 143 . 1 1 49 49 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 144 . 1 1 49 49 SER HB2 H 1 3.5 0.01 . 2 . . . . . . . . 6230 1 145 . 1 1 49 49 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 1 146 . 1 1 50 50 THR H H 1 8.19 0.01 . 1 . . . . . . . . 6230 1 147 . 1 1 50 50 THR HA H 1 4.11 0.01 . 1 . . . . . . . . 6230 1 148 . 1 1 50 50 THR HB H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 149 . 1 1 50 50 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 150 . 1 1 50 50 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 151 . 1 1 50 50 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 152 . 1 1 51 51 PRO HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 1 153 . 1 1 52 52 ASP H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 154 . 1 1 52 52 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 6230 1 155 . 1 1 52 52 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6230 1 156 . 1 1 52 52 ASP HB3 H 1 2.51 0.01 . 2 . . . . . . . . 6230 1 157 . 1 1 53 53 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 6230 1 158 . 1 1 53 53 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 159 . 1 1 53 53 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 160 . 1 1 53 53 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 161 . 1 1 53 53 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 162 . 1 1 54 54 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 163 . 1 1 54 54 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 164 . 1 1 54 54 VAL HB H 1 2.4 0.01 . 1 . . . . . . . . 6230 1 165 . 1 1 54 54 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 166 . 1 1 54 54 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 167 . 1 1 54 54 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 168 . 1 1 54 54 VAL HG21 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 169 . 1 1 54 54 VAL HG22 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 170 . 1 1 54 54 VAL HG23 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 171 . 1 1 55 55 MET H H 1 8.18 0.01 . 1 . . . . . . . . 6230 1 172 . 1 1 55 55 MET HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 173 . 1 1 56 56 GLY H H 1 8.25 0.01 . 1 . . . . . . . . 6230 1 174 . 1 1 56 56 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 6230 1 175 . 1 1 56 56 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 6230 1 176 . 1 1 57 57 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 6230 1 177 . 1 1 57 57 ASN HA H 1 4.55 0.01 . 1 . . . . . . . . 6230 1 178 . 1 1 57 57 ASN HB2 H 1 3.35 0.01 . 2 . . . . . . . . 6230 1 179 . 1 1 57 57 ASN HB3 H 1 3 0.01 . 2 . . . . . . . . 6230 1 180 . 1 1 58 58 PRO HA H 1 4.28 0.01 . 1 . . . . . . . . 6230 1 181 . 1 1 59 59 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 6230 1 182 . 1 1 59 59 LYS HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 1 183 . 1 1 60 60 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 184 . 1 1 60 60 VAL HA H 1 5.14 0.01 . 1 . . . . . . . . 6230 1 185 . 1 1 60 60 VAL HB H 1 2.75 0.01 . 1 . . . . . . . . 6230 1 186 . 1 1 60 60 VAL HG11 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 187 . 1 1 60 60 VAL HG12 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 188 . 1 1 60 60 VAL HG13 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 189 . 1 1 60 60 VAL HG21 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 190 . 1 1 60 60 VAL HG22 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 191 . 1 1 60 60 VAL HG23 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 192 . 1 1 61 61 LYS H H 1 8.68 0.01 . 1 . . . . . . . . 6230 1 193 . 1 1 61 61 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 1 194 . 1 1 62 62 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 195 . 1 1 62 62 ALA HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 196 . 1 1 62 62 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 197 . 1 1 62 62 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 198 . 1 1 62 62 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 199 . 1 1 63 63 HIS H H 1 8.81 0.01 . 1 . . . . . . . . 6230 1 200 . 1 1 63 63 HIS HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 201 . 1 1 63 63 HIS HB2 H 1 3.81 0.01 . 2 . . . . . . . . 6230 1 202 . 1 1 63 63 HIS HB3 H 1 4.27 0.01 . 2 . . . . . . . . 6230 1 203 . 1 1 63 63 HIS HD2 H 1 14.71 0.3 . 1 . . . . . . . . 6230 1 204 . 1 1 63 63 HIS HE1 H 1 0.41 0.3 . 1 . . . . . . . . 6230 1 205 . 1 1 64 64 GLY H H 1 9.41 0.01 . 1 . . . . . . . . 6230 1 206 . 1 1 64 64 GLY HA2 H 1 4.46 0.01 . 1 . . . . . . . . 6230 1 207 . 1 1 64 64 GLY HA3 H 1 4.78 0.01 . 1 . . . . . . . . 6230 1 208 . 1 1 65 65 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 6230 1 209 . 1 1 65 65 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 6230 1 210 . 1 1 66 66 LYS H H 1 6.74 0.01 . 1 . . . . . . . . 6230 1 211 . 1 1 66 66 LYS HA H 1 2.92 0.01 . 1 . . . . . . . . 6230 1 212 . 1 1 66 66 LYS HB2 H 1 -0.68 0.01 . 2 . . . . . . . . 6230 1 213 . 1 1 66 66 LYS HB3 H 1 1.32 0.01 . 2 . . . . . . . . 6230 1 214 . 1 1 66 66 LYS HG2 H 1 0.6 0.01 . 4 . . . . . . . . 6230 1 215 . 1 1 66 66 LYS HG3 H 1 0.6 0.01 . 4 . . . . . . . . 6230 1 216 . 1 1 66 66 LYS HE2 H 1 2.1 0.01 . 4 . . . . . . . . 6230 1 217 . 1 1 66 66 LYS HE3 H 1 2.1 0.01 . 4 . . . . . . . . 6230 1 218 . 1 1 67 67 VAL H H 1 6.76 0.01 . 1 . . . . . . . . 6230 1 219 . 1 1 67 67 VAL HA H 1 -0.68 0.01 . 1 . . . . . . . . 6230 1 220 . 1 1 67 67 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 6230 1 221 . 1 1 67 67 VAL HG11 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 222 . 1 1 67 67 VAL HG12 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 223 . 1 1 67 67 VAL HG13 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 224 . 1 1 67 67 VAL HG21 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 225 . 1 1 67 67 VAL HG22 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 226 . 1 1 67 67 VAL HG23 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 227 . 1 1 68 68 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 6230 1 228 . 1 1 68 68 LEU HA H 1 3.83 0.01 . 1 . . . . . . . . 6230 1 229 . 1 1 69 69 GLY H H 1 7.84 0.01 . 1 . . . . . . . . 6230 1 230 . 1 1 69 69 GLY HA2 H 1 3.9 0.01 . 2 . . . . . . . . 6230 1 231 . 1 1 69 69 GLY HA3 H 1 3.4 0.01 . 2 . . . . . . . . 6230 1 232 . 1 1 70 70 ALA H H 1 6.41 0.01 . 1 . . . . . . . . 6230 1 233 . 1 1 70 70 ALA HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 1 234 . 1 1 70 70 ALA HB1 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 235 . 1 1 70 70 ALA HB2 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 236 . 1 1 70 70 ALA HB3 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 237 . 1 1 71 71 PHE H H 1 7.4 0.01 . 1 . . . . . . . . 6230 1 238 . 1 1 71 71 PHE HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 239 . 1 1 72 72 SER H H 1 7.98 0.01 . 1 . . . . . . . . 6230 1 240 . 1 1 72 72 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 241 . 1 1 72 72 SER HB2 H 1 3.95 0.01 . 2 . . . . . . . . 6230 1 242 . 1 1 72 72 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 1 243 . 1 1 73 73 ASP H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 244 . 1 1 73 73 ASP HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 1 245 . 1 1 73 73 ASP HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 1 246 . 1 1 73 73 ASP HB3 H 1 2.25 0.01 . 2 . . . . . . . . 6230 1 247 . 1 1 74 74 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 6230 1 248 . 1 1 74 74 GLY HA2 H 1 3.5 0.01 . 1 . . . . . . . . 6230 1 249 . 1 1 74 74 GLY HA3 H 1 3.24 0.01 . 1 . . . . . . . . 6230 1 250 . 1 1 75 75 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 6230 1 251 . 1 1 75 75 LEU HA H 1 3.24 0.01 . 1 . . . . . . . . 6230 1 252 . 1 1 76 76 ALA H H 1 7.34 0.01 . 1 . . . . . . . . 6230 1 253 . 1 1 76 76 ALA HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 254 . 1 1 76 76 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 255 . 1 1 76 76 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 256 . 1 1 76 76 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 257 . 1 1 77 77 HIS H H 1 7.6 0.01 . 1 . . . . . . . . 6230 1 258 . 1 1 77 77 HIS HB2 H 1 2.73 0.01 . 2 . . . . . . . . 6230 1 259 . 1 1 77 77 HIS HB3 H 1 2.1 0.01 . 2 . . . . . . . . 6230 1 260 . 1 1 77 77 HIS HD2 H 1 7.34 0.01 . 1 . . . . . . . . 6230 1 261 . 1 1 77 77 HIS HE1 H 1 8.6 0.01 . 1 . . . . . . . . 6230 1 262 . 1 1 78 78 LEU H H 1 7.92 0.01 . 1 . . . . . . . . 6230 1 263 . 1 1 78 78 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 264 . 1 1 79 79 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 6230 1 265 . 1 1 79 79 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 6230 1 266 . 1 1 79 79 ASP HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 1 267 . 1 1 79 79 ASP HB3 H 1 2.75 0.01 . 2 . . . . . . . . 6230 1 268 . 1 1 80 80 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 269 . 1 1 80 80 ASN HA H 1 5 0.01 . 1 . . . . . . . . 6230 1 270 . 1 1 80 80 ASN HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 1 271 . 1 1 80 80 ASN HB3 H 1 2.72 0.01 . 2 . . . . . . . . 6230 1 272 . 1 1 81 81 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 273 . 1 1 81 81 LEU HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 274 . 1 1 82 82 LYS H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 275 . 1 1 82 82 LYS HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 1 276 . 1 1 83 83 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 6230 1 277 . 1 1 83 83 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 6230 1 278 . 1 1 84 84 THR H H 1 8.09 0.01 . 1 . . . . . . . . 6230 1 279 . 1 1 84 84 THR HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 280 . 1 1 84 84 THR HB H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 281 . 1 1 84 84 THR HG21 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 282 . 1 1 84 84 THR HG22 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 283 . 1 1 84 84 THR HG23 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 284 . 1 1 85 85 PHE H H 1 8.37 0.01 . 1 . . . . . . . . 6230 1 285 . 1 1 85 85 PHE HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 1 286 . 1 1 86 86 ALA H H 1 8.61 0.01 . 1 . . . . . . . . 6230 1 287 . 1 1 86 86 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 6230 1 288 . 1 1 86 86 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 289 . 1 1 86 86 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 290 . 1 1 86 86 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 291 . 1 1 87 87 THR H H 1 8.8 0.01 . 1 . . . . . . . . 6230 1 292 . 1 1 87 87 THR HA H 1 4.24 0.01 . 1 . . . . . . . . 6230 1 293 . 1 1 87 87 THR HB H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 294 . 1 1 87 87 THR HG21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 295 . 1 1 87 87 THR HG22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 296 . 1 1 87 87 THR HG23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 297 . 1 1 88 88 LEU H H 1 9.4 0.01 . 1 . . . . . . . . 6230 1 298 . 1 1 88 88 LEU HA H 1 7.59 0.01 . 1 . . . . . . . . 6230 1 299 . 1 1 88 88 LEU HB2 H 1 7 0.01 . 1 . . . . . . . . 6230 1 300 . 1 1 88 88 LEU HB3 H 1 3.31 0.01 . 1 . . . . . . . . 6230 1 301 . 1 1 88 88 LEU HG H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 302 . 1 1 88 88 LEU HD11 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 303 . 1 1 88 88 LEU HD12 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 304 . 1 1 88 88 LEU HD13 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 305 . 1 1 88 88 LEU HD21 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 306 . 1 1 88 88 LEU HD22 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 307 . 1 1 88 88 LEU HD23 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 308 . 1 1 89 89 SER H H 1 11.27 0.01 . 1 . . . . . . . . 6230 1 309 . 1 1 89 89 SER HA H 1 6.99 0.01 . 1 . . . . . . . . 6230 1 310 . 1 1 89 89 SER HB2 H 1 5.1 0.01 . 1 . . . . . . . . 6230 1 311 . 1 1 89 89 SER HB3 H 1 5.38 0.01 . 1 . . . . . . . . 6230 1 312 . 1 1 90 90 GLU H H 1 9.34 0.01 . 1 . . . . . . . . 6230 1 313 . 1 1 90 90 GLU HA H 1 4.92 0.01 . 1 . . . . . . . . 6230 1 314 . 1 1 90 90 GLU HB2 H 1 3.17 0.01 . 1 . . . . . . . . 6230 1 315 . 1 1 90 90 GLU HB3 H 1 3.06 0.01 . 1 . . . . . . . . 6230 1 316 . 1 1 91 91 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 6230 1 317 . 1 1 91 91 LEU HA H 1 5.69 0.01 . 1 . . . . . . . . 6230 1 318 . 1 1 91 91 LEU HB2 H 1 6.21 0.01 . 1 . . . . . . . . 6230 1 319 . 1 1 91 91 LEU HB3 H 1 3.85 0.01 . 1 . . . . . . . . 6230 1 320 . 1 1 91 91 LEU HG H 1 0.78 0.01 . 1 . . . . . . . . 6230 1 321 . 1 1 91 91 LEU HD11 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 322 . 1 1 91 91 LEU HD12 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 323 . 1 1 91 91 LEU HD13 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 324 . 1 1 91 91 LEU HD21 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 325 . 1 1 91 91 LEU HD22 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 326 . 1 1 91 91 LEU HD23 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 327 . 1 1 92 92 HIS H H 1 13.24 0.1 . 1 . . . . . . . . 6230 1 328 . 1 1 92 92 HIS HA H 1 7.64 0.4 . 1 . . . . . . . . 6230 1 329 . 1 1 92 92 HIS HB2 H 1 9.59 0.3 . 1 . . . . . . . . 6230 1 330 . 1 1 92 92 HIS HB3 H 1 6.5 0.6 . 1 . . . . . . . . 6230 1 331 . 1 1 92 92 HIS HD2 H 1 -5.3 0.4 . 1 . . . . . . . . 6230 1 332 . 1 1 92 92 HIS HE1 H 1 20.4 3 . 1 . . . . . . . . 6230 1 333 . 1 1 92 92 HIS HE2 H 1 21.79 0.3 . 1 . . . . . . . . 6230 1 334 . 1 1 93 93 CYS H H 1 10.57 0.01 . 1 . . . . . . . . 6230 1 335 . 1 1 93 93 CYS HA H 1 5.22 0.01 . 1 . . . . . . . . 6230 1 336 . 1 1 93 93 CYS HB2 H 1 2.07 0.01 . 1 . . . . . . . . 6230 1 337 . 1 1 93 93 CYS HB3 H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 338 . 1 1 94 94 ASP H H 1 8.5 0.01 . 1 . . . . . . . . 6230 1 339 . 1 1 94 94 ASP HB2 H 1 3.15 0.01 . 1 . . . . . . . . 6230 1 340 . 1 1 94 94 ASP HB3 H 1 2.87 0.01 . 1 . . . . . . . . 6230 1 341 . 1 1 95 95 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 342 . 1 1 95 95 LYS HA H 1 5.01 0.01 . 1 . . . . . . . . 6230 1 343 . 1 1 96 96 LEU H H 1 9.45 0.01 . 1 . . . . . . . . 6230 1 344 . 1 1 96 96 LEU HA H 1 3.96 0.01 . 1 . . . . . . . . 6230 1 345 . 1 1 96 96 LEU HB2 H 1 0.57 0.01 . 1 . . . . . . . . 6230 1 346 . 1 1 96 96 LEU HB3 H 1 1.02 0.01 . 1 . . . . . . . . 6230 1 347 . 1 1 96 96 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 348 . 1 1 96 96 LEU HD11 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 349 . 1 1 96 96 LEU HD12 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 350 . 1 1 96 96 LEU HD13 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 351 . 1 1 96 96 LEU HD21 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 352 . 1 1 96 96 LEU HD22 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 353 . 1 1 96 96 LEU HD23 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 354 . 1 1 97 97 HIS H H 1 8.14 0.01 . 1 . . . . . . . . 6230 1 355 . 1 1 97 97 HIS HA H 1 4.27 0.01 . 1 . . . . . . . . 6230 1 356 . 1 1 97 97 HIS HB2 H 1 2.8 0.01 . 2 . . . . . . . . 6230 1 357 . 1 1 97 97 HIS HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 358 . 1 1 97 97 HIS HD2 H 1 6.99 0.01 . 1 . . . . . . . . 6230 1 359 . 1 1 97 97 HIS HE1 H 1 8.34 0.01 . 1 . . . . . . . . 6230 1 360 . 1 1 98 98 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 6230 1 361 . 1 1 98 98 VAL HA H 1 1.94 0.01 . 1 . . . . . . . . 6230 1 362 . 1 1 98 98 VAL HB H 1 -0.09 0.01 . 1 . . . . . . . . 6230 1 363 . 1 1 98 98 VAL HG11 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 364 . 1 1 98 98 VAL HG12 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 365 . 1 1 98 98 VAL HG13 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 366 . 1 1 98 98 VAL HG21 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 367 . 1 1 98 98 VAL HG22 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 368 . 1 1 98 98 VAL HG23 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 369 . 1 1 99 99 ASP H H 1 6.85 0.01 . 1 . . . . . . . . 6230 1 370 . 1 1 99 99 ASP HA H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 371 . 1 1 99 99 ASP HB2 H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 372 . 1 1 99 99 ASP HB3 H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 373 . 1 1 100 100 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 374 . 1 1 101 101 GLU H H 1 7.55 0.01 . 1 . . . . . . . . 6230 1 375 . 1 1 101 101 GLU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 1 376 . 1 1 101 101 GLU HB2 H 1 1.73 0.01 . 1 . . . . . . . . 6230 1 377 . 1 1 101 101 GLU HB3 H 1 1.73 0.01 . 1 . . . . . . . . 6230 1 378 . 1 1 102 102 ASN H H 1 7.28 0.01 . 1 . . . . . . . . 6230 1 379 . 1 1 102 102 ASN HA H 1 3.43 0.01 . 1 . . . . . . . . 6230 1 380 . 1 1 102 102 ASN HB2 H 1 1.18 0.01 . 2 . . . . . . . . 6230 1 381 . 1 1 102 102 ASN HB3 H 1 0.72 0.01 . 2 . . . . . . . . 6230 1 382 . 1 1 103 103 PHE H H 1 6.73 0.01 . 1 . . . . . . . . 6230 1 383 . 1 1 103 103 PHE HA H 1 1.45 0.01 . 1 . . . . . . . . 6230 1 384 . 1 1 103 103 PHE HB2 H 1 2.16 0.01 . 2 . . . . . . . . 6230 1 385 . 1 1 103 103 PHE HB3 H 1 2 0.01 . 2 . . . . . . . . 6230 1 386 . 1 1 103 103 PHE HD1 H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 387 . 1 1 103 103 PHE HE2 H 1 5.08 0.01 . 1 . . . . . . . . 6230 1 388 . 1 1 104 104 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 6230 1 389 . 1 1 104 104 ARG HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 1 390 . 1 1 105 105 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 6230 1 391 . 1 1 105 105 LEU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 1 392 . 1 1 106 106 LEU H H 1 7.4 0.01 . 1 . . . . . . . . 6230 1 393 . 1 1 106 106 LEU HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 1 394 . 1 1 107 107 GLY H H 1 7.78 0.01 . 1 . . . . . . . . 6230 1 395 . 1 1 107 107 GLY HA2 H 1 3.85 0.01 . 1 . . . . . . . . 6230 1 396 . 1 1 107 107 GLY HA3 H 1 3.49 0.01 . 1 . . . . . . . . 6230 1 397 . 1 1 108 108 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 6230 1 398 . 1 1 108 108 ASN HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 399 . 1 1 108 108 ASN HB2 H 1 2.79 0.01 . 2 . . . . . . . . 6230 1 400 . 1 1 108 108 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 401 . 1 1 133 133 VAL H H 1 7.92 0.01 . 1 . . . . . . . . 6230 1 402 . 1 1 133 133 VAL HA H 1 3.4 0.01 . 1 . . . . . . . . 6230 1 403 . 1 1 133 133 VAL HB H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 404 . 1 1 133 133 VAL HG11 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 405 . 1 1 133 133 VAL HG12 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 406 . 1 1 133 133 VAL HG13 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 407 . 1 1 133 133 VAL HG21 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 408 . 1 1 133 133 VAL HG22 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 409 . 1 1 133 133 VAL HG23 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 410 . 1 1 134 134 VAL H H 1 8 0.01 . 1 . . . . . . . . 6230 1 411 . 1 1 134 134 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 412 . 1 1 134 134 VAL HB H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 413 . 1 1 134 134 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 414 . 1 1 134 134 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 415 . 1 1 134 134 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 416 . 1 1 134 134 VAL HG21 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 417 . 1 1 134 134 VAL HG22 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 418 . 1 1 134 134 VAL HG23 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 419 . 1 1 135 135 ALA H H 1 7.7 0.01 . 1 . . . . . . . . 6230 1 420 . 1 1 135 135 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 6230 1 421 . 1 1 135 135 ALA HB1 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 422 . 1 1 135 135 ALA HB2 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 423 . 1 1 135 135 ALA HB3 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 424 . 1 1 136 136 GLY H H 1 8.02 0.01 . 1 . . . . . . . . 6230 1 425 . 1 1 136 136 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . 6230 1 426 . 1 1 136 136 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 6230 1 427 . 1 1 137 137 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 428 . 1 1 137 137 VAL HA H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 429 . 1 1 137 137 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 6230 1 430 . 1 1 137 137 VAL HG11 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 431 . 1 1 137 137 VAL HG12 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 432 . 1 1 137 137 VAL HG13 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 433 . 1 1 137 137 VAL HG21 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 434 . 1 1 137 137 VAL HG22 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 435 . 1 1 137 137 VAL HG23 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 436 . 1 1 138 138 ALA H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 437 . 1 1 138 138 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 6230 1 438 . 1 1 138 138 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 439 . 1 1 138 138 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 440 . 1 1 138 138 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 441 . 1 1 139 139 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 442 . 1 1 139 139 ASN HA H 1 4.58 0.01 . 1 . . . . . . . . 6230 1 443 . 1 1 139 139 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . 6230 1 444 . 1 1 139 139 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 445 . 1 1 140 140 ALA H H 1 8.39 0.01 . 1 . . . . . . . . 6230 1 446 . 1 1 140 140 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . 6230 1 447 . 1 1 140 140 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 448 . 1 1 140 140 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 449 . 1 1 140 140 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 450 . 1 1 141 141 LEU H H 1 8.65 0.01 . 1 . . . . . . . . 6230 1 451 . 1 1 141 141 LEU HA H 1 5.22 0.01 . 1 . . . . . . . . 6230 1 452 . 1 1 141 141 LEU HB2 H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 453 . 1 1 141 141 LEU HB3 H 1 1.69 0.01 . 1 . . . . . . . . 6230 1 454 . 1 1 141 141 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 455 . 1 1 141 141 LEU HD11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 456 . 1 1 141 141 LEU HD12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 457 . 1 1 141 141 LEU HD13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 458 . 1 1 141 141 LEU HD21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 459 . 1 1 141 141 LEU HD22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 460 . 1 1 141 141 LEU HD23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 461 . 1 1 142 142 ALA H H 1 8.8 0.01 . 1 . . . . . . . . 6230 1 462 . 1 1 142 142 ALA HA H 1 5.2 0.01 . 1 . . . . . . . . 6230 1 463 . 1 1 142 142 ALA HB1 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 464 . 1 1 142 142 ALA HB2 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 465 . 1 1 142 142 ALA HB3 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 466 . 1 1 143 143 HIS H H 1 8.68 0.01 . 1 . . . . . . . . 6230 1 467 . 1 1 143 143 HIS HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 468 . 1 1 143 143 HIS HB2 H 1 3.02 0.01 . 2 . . . . . . . . 6230 1 469 . 1 1 143 143 HIS HB3 H 1 2.9 0.01 . 2 . . . . . . . . 6230 1 470 . 1 1 143 143 HIS HD2 H 1 7.44 0.01 . 1 . . . . . . . . 6230 1 471 . 1 1 143 143 HIS HE1 H 1 8.32 0.01 . 1 . . . . . . . . 6230 1 472 . 1 1 144 144 LYS H H 1 8.6 0.01 . 1 . . . . . . . . 6230 1 473 . 1 1 144 144 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 1 474 . 1 1 145 145 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 6230 1 475 . 1 1 145 145 TYR HB2 H 1 3.3 0.01 . 2 . . . . . . . . 6230 1 476 . 1 1 145 145 TYR HB3 H 1 3.2 0.01 . 2 . . . . . . . . 6230 1 477 . 1 1 145 145 TYR HD1 H 1 7.18 0.01 . 1 . . . . . . . . 6230 1 478 . 1 1 145 145 TYR HE2 H 1 7.02 0.01 . 1 . . . . . . . . 6230 1 479 . 1 1 146 146 HIS H H 1 8.1 0.01 . 1 . . . . . . . . 6230 1 480 . 1 1 146 146 HIS HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 481 . 1 1 146 146 HIS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 6230 1 482 . 1 1 146 146 HIS HB3 H 1 2.72 0.01 . 2 . . . . . . . . 6230 1 483 . 1 1 146 146 HIS HD1 H 1 7.68 0.01 . 1 . . . . . . . . 6230 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 1 214 6230 1 1 215 6230 1 1 216 6230 1 1 217 6230 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 6230 _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 $bHb_tetramer_sample . 6230 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 . 5 2 1 1 HEM_ox 1HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 2 . 5 2 1 1 HEM_ox 2HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 3 . 5 2 1 1 HEM_ox 3HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 4 . 5 2 1 1 HEM_ox 1HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 5 . 5 2 1 1 HEM_ox 2HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 6 . 5 2 1 1 HEM_ox 3HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 7 . 5 2 1 1 HEM_ox 1HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 8 . 5 2 1 1 HEM_ox 2HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 9 . 5 2 1 1 HEM_ox 3HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 10 . 5 2 1 1 HEM_ox 1HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 11 . 5 2 1 1 HEM_ox 2HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 12 . 5 2 1 1 HEM_ox 3HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 13 . 5 2 1 1 HEM_ox HAB H 1 13.28 0.2 . 1 . . . . . . . . 6230 2 14 . 5 2 1 1 HEM_ox 1HBB H 1 -4.37 0.2 . 1 . . . . . . . . 6230 2 15 . 5 2 1 1 HEM_ox 2HBB H 1 -4.21 0.2 . 1 . . . . . . . . 6230 2 16 . 5 2 1 1 HEM_ox HAC H 1 5.9 0.2 . 1 . . . . . . . . 6230 2 17 . 5 2 1 1 HEM_ox 1HBC H 1 -1.22 0.2 . 1 . . . . . . . . 6230 2 18 . 5 2 1 1 HEM_ox 2HBC H 1 0.04 0.2 . 1 . . . . . . . . 6230 2 19 . 5 2 1 1 HEM_ox 1HAD H 1 15.06 0.2 . 1 . . . . . . . . 6230 2 20 . 5 2 1 1 HEM_ox 2HAD H 1 7.62 0.2 . 1 . . . . . . . . 6230 2 21 . 5 2 1 1 HEM_ox 1HBD H 1 -0.19 0.2 . 1 . . . . . . . . 6230 2 22 . 5 2 1 1 HEM_ox 2HBD H 1 -2.03 0.2 . 1 . . . . . . . . 6230 2 23 . 5 2 1 1 HEM_ox 1HAA H 1 1.53 0.2 . 1 . . . . . . . . 6230 2 24 . 5 2 1 1 HEM_ox 2HAA H 1 2.1 0.2 . 1 . . . . . . . . 6230 2 25 . 5 2 1 1 HEM_ox 1HBA H 1 -0.67 0.2 . 1 . . . . . . . . 6230 2 26 . 5 2 1 1 HEM_ox 2HBA H 1 -0.48 0.2 . 1 . . . . . . . . 6230 2 27 . 5 2 1 1 HEM_ox HHC H 1 0.8 0.4 . 1 . . . . . . . . 6230 2 28 . 5 2 1 1 HEM_ox HHD H 1 3.6 0.4 . 1 . . . . . . . . 6230 2 29 . 5 2 1 1 HEM_ox HHA H 1 3.78 0.4 . 1 . . . . . . . . 6230 2 30 . 5 2 1 1 HEM_ox HHB H 1 1.6 0.4 . 1 . . . . . . . . 6230 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 6230 _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 $bHb_tetramer_sample . 6230 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 19 19 ASN H H 1 8.16 0.01 . 1 . . . . . . . . 6230 3 2 . 1 1 19 19 ASN HA H 1 4.16 0.01 . 1 . . . . . . . . 6230 3 3 . 1 1 19 19 ASN HB2 H 1 2.86 0.01 . 1 . . . . . . . . 6230 3 4 . 1 1 19 19 ASN HB3 H 1 2.5 0.01 . 1 . . . . . . . . 6230 3 5 . 1 1 20 20 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 6 . 1 1 20 20 VAL HA H 1 3.1 0.01 . 1 . . . . . . . . 6230 3 7 . 1 1 20 20 VAL HB H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 8 . 1 1 20 20 VAL HG11 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 9 . 1 1 20 20 VAL HG12 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 10 . 1 1 20 20 VAL HG13 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 11 . 1 1 20 20 VAL HG21 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 12 . 1 1 20 20 VAL HG22 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 13 . 1 1 20 20 VAL HG23 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 14 . 1 1 21 21 ASP H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 15 . 1 1 21 21 ASP HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 16 . 1 1 22 22 GLU H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 17 . 1 1 22 22 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 18 . 1 1 23 23 VAL H H 1 7.91 0.01 . 1 . . . . . . . . 6230 3 19 . 1 1 23 23 VAL HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 3 20 . 1 1 23 23 VAL HB H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 21 . 1 1 23 23 VAL HG11 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 22 . 1 1 23 23 VAL HG12 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 23 . 1 1 23 23 VAL HG13 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 24 . 1 1 23 23 VAL HG21 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 25 . 1 1 23 23 VAL HG22 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 26 . 1 1 23 23 VAL HG23 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 27 . 1 1 24 24 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 6230 3 28 . 1 1 24 24 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 29 . 1 1 24 24 GLY HA3 H 1 4.11 0.01 . 1 . . . . . . . . 6230 3 30 . 1 1 25 25 GLY H H 1 8.59 0.01 . 1 . . . . . . . . 6230 3 31 . 1 1 26 26 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 6230 3 32 . 1 1 26 26 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 33 . 1 1 27 27 ALA H H 1 8.9 0.01 . 1 . . . . . . . . 6230 3 34 . 1 1 27 27 ALA HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 35 . 1 1 27 27 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 36 . 1 1 27 27 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 37 . 1 1 27 27 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 38 . 1 1 28 28 LEU H H 1 7.98 0.01 . 1 . . . . . . . . 6230 3 39 . 1 1 28 28 LEU HA H 1 6.8 0.01 . 1 . . . . . . . . 6230 3 40 . 1 1 28 28 LEU HB2 H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 41 . 1 1 28 28 LEU HB3 H 1 2.76 0.01 . 1 . . . . . . . . 6230 3 42 . 1 1 28 28 LEU HG H 1 4.41 0.01 . 2 . . . . . . . . 6230 3 43 . 1 1 28 28 LEU HD11 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 44 . 1 1 28 28 LEU HD12 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 45 . 1 1 28 28 LEU HD13 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 46 . 1 1 28 28 LEU HD21 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 47 . 1 1 28 28 LEU HD22 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 48 . 1 1 28 28 LEU HD23 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 49 . 1 1 29 29 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 6230 3 50 . 1 1 29 29 GLY HA2 H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 51 . 1 1 29 29 GLY HA3 H 1 4.26 0.01 . 1 . . . . . . . . 6230 3 52 . 1 1 30 30 ARG H H 1 8.75 0.01 . 1 . . . . . . . . 6230 3 53 . 1 1 30 30 ARG HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 3 54 . 1 1 31 31 LEU H H 1 8.81 0.01 . 2 . . . . . . . . 6230 3 55 . 1 1 31 31 LEU HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 56 . 1 1 32 32 LEU H H 1 8.8 0.01 . 1 . . . . . . . . 6230 3 57 . 1 1 32 32 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 58 . 1 1 32 32 LEU HB2 H 1 2.1 0.01 . 1 . . . . . . . . 6230 3 59 . 1 1 32 32 LEU HB3 H 1 1.93 0.01 . 1 . . . . . . . . 6230 3 60 . 1 1 32 32 LEU HG H 1 2.3 0.01 . 1 . . . . . . . . 6230 3 61 . 1 1 32 32 LEU HD11 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 62 . 1 1 32 32 LEU HD12 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 63 . 1 1 32 32 LEU HD13 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 64 . 1 1 32 32 LEU HD21 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 65 . 1 1 32 32 LEU HD22 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 66 . 1 1 32 32 LEU HD23 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 67 . 1 1 33 33 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 68 . 1 1 33 33 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 6230 3 69 . 1 1 33 33 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 3 70 . 1 1 33 33 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 71 . 1 1 33 33 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 72 . 1 1 33 33 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 73 . 1 1 33 33 VAL HG21 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 74 . 1 1 33 33 VAL HG22 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 75 . 1 1 33 33 VAL HG23 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 76 . 1 1 34 34 VAL H H 1 7.52 0.01 . 1 . . . . . . . . 6230 3 77 . 1 1 34 34 VAL HA H 1 3.3 0.01 . 1 . . . . . . . . 6230 3 78 . 1 1 34 34 VAL HB H 1 1.02 0.01 . 1 . . . . . . . . 6230 3 79 . 1 1 34 34 VAL HG11 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 80 . 1 1 34 34 VAL HG12 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 81 . 1 1 34 34 VAL HG13 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 82 . 1 1 34 34 VAL HG21 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 83 . 1 1 34 34 VAL HG22 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 84 . 1 1 34 34 VAL HG23 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 85 . 1 1 35 35 TYR H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 86 . 1 1 35 35 TYR HA H 1 2.99 0.01 . 1 . . . . . . . . 6230 3 87 . 1 1 35 35 TYR HB2 H 1 0.57 0.01 . 2 . . . . . . . . 6230 3 88 . 1 1 35 35 TYR HB3 H 1 2.18 0.01 . 2 . . . . . . . . 6230 3 89 . 1 1 35 35 TYR HD1 H 1 6.8 0.01 . 1 . . . . . . . . 6230 3 90 . 1 1 35 35 TYR HE2 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 91 . 1 1 35 35 TYR HH H 1 8.71 0.01 . 1 . . . . . . . . 6230 3 92 . 1 1 36 36 PRO HA H 1 3.89 0.01 . 1 . . . . . . . . 6230 3 93 . 1 1 37 37 TRP H H 1 7.88 0.01 . 1 . . . . . . . . 6230 3 94 . 1 1 37 37 TRP HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 3 95 . 1 1 38 38 THR H H 1 8.46 0.01 . 2 . . . . . . . . 6230 3 96 . 1 1 38 38 THR HA H 1 3 0.01 . 1 . . . . . . . . 6230 3 97 . 1 1 38 38 THR HB H 1 3.56 0.01 . 1 . . . . . . . . 6230 3 98 . 1 1 38 38 THR HG21 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 99 . 1 1 38 38 THR HG22 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 100 . 1 1 38 38 THR HG23 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 101 . 1 1 39 39 GLN H H 1 8.01 0.01 . 1 . . . . . . . . 6230 3 102 . 1 1 39 39 GLN HA H 1 4.29 0.01 . 1 . . . . . . . . 6230 3 103 . 1 1 39 39 GLN HB2 H 1 2.5 0.01 . 2 . . . . . . . . 6230 3 104 . 1 1 39 39 GLN HB3 H 1 2.08 0.01 . 2 . . . . . . . . 6230 3 105 . 1 1 40 40 ARG H H 1 7.98 0.01 . 2 . . . . . . . . 6230 3 106 . 1 1 40 40 ARG HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 107 . 1 1 41 41 PHE H H 1 6.72 0.01 . 1 . . . . . . . . 6230 3 108 . 1 1 41 41 PHE HA H 1 3.11 0.01 . 1 . . . . . . . . 6230 3 109 . 1 1 41 41 PHE HB2 H 1 0.95 0.01 . 2 . . . . . . . . 6230 3 110 . 1 1 41 41 PHE HB3 H 1 1.65 0.01 . 2 . . . . . . . . 6230 3 111 . 1 1 41 41 PHE HD1 H 1 5.88 0.01 . 1 . . . . . . . . 6230 3 112 . 1 1 41 41 PHE HE2 H 1 6.08 0.01 . 1 . . . . . . . . 6230 3 113 . 1 1 41 41 PHE HZ H 1 6.27 0.01 . 1 . . . . . . . . 6230 3 114 . 1 1 42 42 PHE H H 1 7.03 0.01 . 1 . . . . . . . . 6230 3 115 . 1 1 42 42 PHE HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 116 . 1 1 42 42 PHE HB2 H 1 2.91 0.01 . 2 . . . . . . . . 6230 3 117 . 1 1 42 42 PHE HB3 H 1 3.2 0.01 . 2 . . . . . . . . 6230 3 118 . 1 1 42 42 PHE HD1 H 1 7.11 0.2 . 1 . . . . . . . . 6230 3 119 . 1 1 42 42 PHE HE2 H 1 9.51 0.2 . 1 . . . . . . . . 6230 3 120 . 1 1 42 42 PHE HZ H 1 14.59 0.4 . 1 . . . . . . . . 6230 3 121 . 1 1 43 43 GLU H H 1 7.92 0.01 . 1 . . . . . . . . 6230 3 122 . 1 1 43 43 GLU HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 123 . 1 1 43 43 GLU HB2 H 1 2.2 0.01 . 2 . . . . . . . . 6230 3 124 . 1 1 43 43 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 6230 3 125 . 1 1 44 44 SER H H 1 8 0.01 . 1 . . . . . . . . 6230 3 126 . 1 1 44 44 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 127 . 1 1 44 44 SER HB2 H 1 3.92 0.01 . 2 . . . . . . . . 6230 3 128 . 1 1 44 44 SER HB3 H 1 3.71 0.01 . 2 . . . . . . . . 6230 3 129 . 1 1 45 45 PHE H H 1 7.58 0.01 . 1 . . . . . . . . 6230 3 130 . 1 1 45 45 PHE HB2 H 1 3.26 0.01 . 2 . . . . . . . . 6230 3 131 . 1 1 45 45 PHE HB3 H 1 2.49 0.01 . 2 . . . . . . . . 6230 3 132 . 1 1 45 45 PHE HD1 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 133 . 1 1 45 45 PHE HE2 H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 134 . 1 1 45 45 PHE HZ H 1 7.39 0.01 . 1 . . . . . . . . 6230 3 135 . 1 1 46 46 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 6230 3 136 . 1 1 46 46 GLY HA2 H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 137 . 1 1 46 46 GLY HA3 H 1 3.78 0.01 . 1 . . . . . . . . 6230 3 138 . 1 1 47 47 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 6230 3 139 . 1 1 47 47 ASP HB2 H 1 3.05 0.01 . 2 . . . . . . . . 6230 3 140 . 1 1 47 47 ASP HB3 H 1 2.76 0.01 . 2 . . . . . . . . 6230 3 141 . 1 1 48 48 LEU H H 1 8.36 0.01 . 1 . . . . . . . . 6230 3 142 . 1 1 48 48 LEU HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 143 . 1 1 49 49 SER H H 1 7.98 0.01 . 1 . . . . . . . . 6230 3 144 . 1 1 49 49 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 145 . 1 1 49 49 SER HB2 H 1 3.2 0.01 . 2 . . . . . . . . 6230 3 146 . 1 1 49 49 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 3 147 . 1 1 50 50 THR H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 148 . 1 1 50 50 THR HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 149 . 1 1 50 50 THR HB H 1 4.42 0.01 . 1 . . . . . . . . 6230 3 150 . 1 1 50 50 THR HG21 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 151 . 1 1 50 50 THR HG22 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 152 . 1 1 50 50 THR HG23 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 153 . 1 1 51 51 PRO HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 154 . 1 1 52 52 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 6230 3 155 . 1 1 52 52 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 3 156 . 1 1 52 52 ASP HB3 H 1 2.58 0.01 . 2 . . . . . . . . 6230 3 157 . 1 1 53 53 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 6230 3 158 . 1 1 53 53 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 3 159 . 1 1 53 53 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 160 . 1 1 53 53 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 161 . 1 1 53 53 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 162 . 1 1 54 54 VAL H H 1 8.16 0.01 . 1 . . . . . . . . 6230 3 163 . 1 1 54 54 VAL HA H 1 3.94 0.01 . 1 . . . . . . . . 6230 3 164 . 1 1 54 54 VAL HB H 1 2.4 0.01 . 1 . . . . . . . . 6230 3 165 . 1 1 54 54 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 166 . 1 1 54 54 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 167 . 1 1 54 54 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 168 . 1 1 54 54 VAL HG21 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 169 . 1 1 54 54 VAL HG22 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 170 . 1 1 54 54 VAL HG23 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 171 . 1 1 55 55 MET H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 172 . 1 1 55 55 MET HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 173 . 1 1 56 56 GLY H H 1 8.25 0.01 . 1 . . . . . . . . 6230 3 174 . 1 1 56 56 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 175 . 1 1 56 56 GLY HA3 H 1 3.88 0.01 . 1 . . . . . . . . 6230 3 176 . 1 1 57 57 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 6230 3 177 . 1 1 57 57 ASN HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 3 178 . 1 1 57 57 ASN HB2 H 1 3.47 0.01 . 2 . . . . . . . . 6230 3 179 . 1 1 57 57 ASN HB3 H 1 3.05 0.01 . 2 . . . . . . . . 6230 3 180 . 1 1 58 58 PRO HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 181 . 1 1 59 59 LYS H H 1 8.07 0.01 . 1 . . . . . . . . 6230 3 182 . 1 1 59 59 LYS HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 183 . 1 1 60 60 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 184 . 1 1 60 60 VAL HA H 1 5.2 0.01 . 1 . . . . . . . . 6230 3 185 . 1 1 60 60 VAL HB H 1 2.84 0.01 . 1 . . . . . . . . 6230 3 186 . 1 1 60 60 VAL HG11 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 187 . 1 1 60 60 VAL HG12 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 188 . 1 1 60 60 VAL HG13 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 189 . 1 1 60 60 VAL HG21 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 190 . 1 1 60 60 VAL HG22 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 191 . 1 1 60 60 VAL HG23 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 192 . 1 1 61 61 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 6230 3 193 . 1 1 61 61 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 194 . 1 1 62 62 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 3 195 . 1 1 62 62 ALA HA H 1 4.36 0.01 . 1 . . . . . . . . 6230 3 196 . 1 1 62 62 ALA HB1 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 197 . 1 1 62 62 ALA HB2 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 198 . 1 1 62 62 ALA HB3 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 199 . 1 1 63 63 HIS H H 1 8.92 0.01 . 1 . . . . . . . . 6230 3 200 . 1 1 63 63 HIS HA H 1 4.06 0.01 . 1 . . . . . . . . 6230 3 201 . 1 1 63 63 HIS HB2 H 1 3.89 0.01 . 2 . . . . . . . . 6230 3 202 . 1 1 63 63 HIS HB3 H 1 4.4 0.01 . 2 . . . . . . . . 6230 3 203 . 1 1 63 63 HIS HD2 H 1 14.55 0.3 . 1 . . . . . . . . 6230 3 204 . 1 1 63 63 HIS HE1 H 1 0.51 0.3 . 1 . . . . . . . . 6230 3 205 . 1 1 64 64 GLY H H 1 9.52 0.01 . 1 . . . . . . . . 6230 3 206 . 1 1 64 64 GLY HA2 H 1 4.4 0.01 . 1 . . . . . . . . 6230 3 207 . 1 1 64 64 GLY HA3 H 1 5 0.01 . 1 . . . . . . . . 6230 3 208 . 1 1 65 65 LYS H H 1 7.42 0.01 . 1 . . . . . . . . 6230 3 209 . 1 1 65 65 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 6230 3 210 . 1 1 66 66 LYS H H 1 6.75 0.01 . 1 . . . . . . . . 6230 3 211 . 1 1 66 66 LYS HA H 1 2.72 0.01 . 1 . . . . . . . . 6230 3 212 . 1 1 66 66 LYS HB2 H 1 -0.78 0.01 . 2 . . . . . . . . 6230 3 213 . 1 1 66 66 LYS HB3 H 1 0.71 0.01 . 2 . . . . . . . . 6230 3 214 . 1 1 66 66 LYS HG2 H 1 0.56 0.01 . 4 . . . . . . . . 6230 3 215 . 1 1 66 66 LYS HG3 H 1 0.45 0.01 . 4 . . . . . . . . 6230 3 216 . 1 1 66 66 LYS HE2 H 1 2.05 0.01 . 4 . . . . . . . . 6230 3 217 . 1 1 66 66 LYS HE3 H 1 2.25 0.01 . 4 . . . . . . . . 6230 3 218 . 1 1 67 67 VAL H H 1 6.72 0.01 . 1 . . . . . . . . 6230 3 219 . 1 1 67 67 VAL HA H 1 -0.65 0.01 . 1 . . . . . . . . 6230 3 220 . 1 1 67 67 VAL HB H 1 1.8 0.01 . 1 . . . . . . . . 6230 3 221 . 1 1 67 67 VAL HG11 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 222 . 1 1 67 67 VAL HG12 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 223 . 1 1 67 67 VAL HG13 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 224 . 1 1 67 67 VAL HG21 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 225 . 1 1 67 67 VAL HG22 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 226 . 1 1 67 67 VAL HG23 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 227 . 1 1 68 68 LEU H H 1 7.95 0.01 . 1 . . . . . . . . 6230 3 228 . 1 1 68 68 LEU HA H 1 3.83 0.01 . 1 . . . . . . . . 6230 3 229 . 1 1 69 69 GLY H H 1 7.58 0.01 . 1 . . . . . . . . 6230 3 230 . 1 1 69 69 GLY HA2 H 1 3.8 0.01 . 2 . . . . . . . . 6230 3 231 . 1 1 69 69 GLY HA3 H 1 3.25 0.01 . 2 . . . . . . . . 6230 3 232 . 1 1 70 70 ALA H H 1 6.43 0.01 . 1 . . . . . . . . 6230 3 233 . 1 1 70 70 ALA HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 3 234 . 1 1 70 70 ALA HB1 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 235 . 1 1 70 70 ALA HB2 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 236 . 1 1 70 70 ALA HB3 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 237 . 1 1 71 71 PHE H H 1 7.45 0.01 . 1 . . . . . . . . 6230 3 238 . 1 1 71 71 PHE HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 239 . 1 1 72 72 SER H H 1 7.86 0.01 . 1 . . . . . . . . 6230 3 240 . 1 1 72 72 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 241 . 1 1 72 72 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 6230 3 242 . 1 1 73 73 ASP H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 243 . 1 1 73 73 ASP HA H 1 4.28 0.01 . 1 . . . . . . . . 6230 3 244 . 1 1 73 73 ASP HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 3 245 . 1 1 73 73 ASP HB3 H 1 2.25 0.01 . 2 . . . . . . . . 6230 3 246 . 1 1 74 74 GLY H H 1 7.68 0.01 . 1 . . . . . . . . 6230 3 247 . 1 1 74 74 GLY HA2 H 1 3.5 0.01 . 1 . . . . . . . . 6230 3 248 . 1 1 74 74 GLY HA3 H 1 3.28 0.01 . 1 . . . . . . . . 6230 3 249 . 1 1 75 75 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 6230 3 250 . 1 1 75 75 LEU HA H 1 3.63 0.01 . 1 . . . . . . . . 6230 3 251 . 1 1 76 76 ALA H H 1 7.38 0.01 . 1 . . . . . . . . 6230 3 252 . 1 1 76 76 ALA HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 253 . 1 1 76 76 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 254 . 1 1 76 76 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 255 . 1 1 76 76 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 256 . 1 1 77 77 HIS H H 1 7.65 0.01 . 1 . . . . . . . . 6230 3 257 . 1 1 77 77 HIS HB2 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 258 . 1 1 77 77 HIS HB3 H 1 2.08 0.01 . 2 . . . . . . . . 6230 3 259 . 1 1 77 77 HIS HD2 H 1 7.38 0.01 . 1 . . . . . . . . 6230 3 260 . 1 1 78 78 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 6230 3 261 . 1 1 78 78 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 262 . 1 1 79 79 ASP H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 263 . 1 1 79 79 ASP HA H 1 4.95 0.01 . 1 . . . . . . . . 6230 3 264 . 1 1 79 79 ASP HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 3 265 . 1 1 79 79 ASP HB3 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 266 . 1 1 80 80 ASN H H 1 8.3 0.01 . 1 . . . . . . . . 6230 3 267 . 1 1 80 80 ASN HA H 1 5 0.01 . 1 . . . . . . . . 6230 3 268 . 1 1 80 80 ASN HB2 H 1 2.53 0.01 . 2 . . . . . . . . 6230 3 269 . 1 1 80 80 ASN HB3 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 270 . 1 1 81 81 LEU H H 1 8.28 0.01 . 1 . . . . . . . . 6230 3 271 . 1 1 81 81 LEU HA H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 272 . 1 1 82 82 LYS H H 1 7.73 0.01 . 1 . . . . . . . . 6230 3 273 . 1 1 82 82 LYS HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 274 . 1 1 83 83 GLY H H 1 8.35 0.01 . 1 . . . . . . . . 6230 3 275 . 1 1 83 83 GLY HA2 H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 276 . 1 1 83 83 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 6230 3 277 . 1 1 84 84 THR H H 1 8 0.01 . 1 . . . . . . . . 6230 3 278 . 1 1 84 84 THR HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 3 279 . 1 1 84 84 THR HB H 1 2.9 0.01 . 1 . . . . . . . . 6230 3 280 . 1 1 84 84 THR HG21 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 281 . 1 1 84 84 THR HG22 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 282 . 1 1 84 84 THR HG23 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 283 . 1 1 85 85 PHE H H 1 8.39 0.01 . 1 . . . . . . . . 6230 3 284 . 1 1 85 85 PHE HA H 1 4.52 0.01 . 1 . . . . . . . . 6230 3 285 . 1 1 86 86 ALA H H 1 8.67 0.01 . 1 . . . . . . . . 6230 3 286 . 1 1 86 86 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 287 . 1 1 86 86 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 288 . 1 1 86 86 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 289 . 1 1 86 86 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 290 . 1 1 87 87 THR H H 1 8.78 0.01 . 1 . . . . . . . . 6230 3 291 . 1 1 87 87 THR HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 3 292 . 1 1 87 87 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 6230 3 293 . 1 1 87 87 THR HG21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 294 . 1 1 87 87 THR HG22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 295 . 1 1 87 87 THR HG23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 296 . 1 1 88 88 LEU H H 1 9.43 0.01 . 1 . . . . . . . . 6230 3 297 . 1 1 88 88 LEU HA H 1 7.68 0.01 . 1 . . . . . . . . 6230 3 298 . 1 1 88 88 LEU HB2 H 1 7.08 0.01 . 1 . . . . . . . . 6230 3 299 . 1 1 88 88 LEU HB3 H 1 3.25 0.01 . 1 . . . . . . . . 6230 3 300 . 1 1 88 88 LEU HG H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 301 . 1 1 88 88 LEU HD11 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 302 . 1 1 88 88 LEU HD12 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 303 . 1 1 88 88 LEU HD13 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 304 . 1 1 88 88 LEU HD21 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 305 . 1 1 88 88 LEU HD22 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 306 . 1 1 88 88 LEU HD23 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 307 . 1 1 89 89 SER H H 1 11.25 0.01 . 1 . . . . . . . . 6230 3 308 . 1 1 89 89 SER HA H 1 7.07 0.01 . 1 . . . . . . . . 6230 3 309 . 1 1 89 89 SER HB2 H 1 5.21 0.01 . 1 . . . . . . . . 6230 3 310 . 1 1 89 89 SER HB3 H 1 5.45 0.01 . 1 . . . . . . . . 6230 3 311 . 1 1 90 90 GLU H H 1 9.28 0.01 . 1 . . . . . . . . 6230 3 312 . 1 1 90 90 GLU HA H 1 4.95 0.01 . 1 . . . . . . . . 6230 3 313 . 1 1 90 90 GLU HB2 H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 314 . 1 1 90 90 GLU HB3 H 1 3.1 0.01 . 1 . . . . . . . . 6230 3 315 . 1 1 91 91 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 6230 3 316 . 1 1 91 91 LEU HA H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 317 . 1 1 91 91 LEU HB2 H 1 6.2 0.01 . 1 . . . . . . . . 6230 3 318 . 1 1 91 91 LEU HB3 H 1 3.85 0.01 . 1 . . . . . . . . 6230 3 319 . 1 1 91 91 LEU HG H 1 0.78 0.01 . 1 . . . . . . . . 6230 3 320 . 1 1 91 91 LEU HD11 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 321 . 1 1 91 91 LEU HD12 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 322 . 1 1 91 91 LEU HD13 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 323 . 1 1 91 91 LEU HD21 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 324 . 1 1 91 91 LEU HD22 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 325 . 1 1 91 91 LEU HD23 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 326 . 1 1 92 92 HIS H H 1 13.34 0.1 . 1 . . . . . . . . 6230 3 327 . 1 1 92 92 HIS HA H 1 7.62 0.4 . 1 . . . . . . . . 6230 3 328 . 1 1 92 92 HIS HB2 H 1 9.6 0.3 . 1 . . . . . . . . 6230 3 329 . 1 1 92 92 HIS HB3 H 1 6.47 0.6 . 1 . . . . . . . . 6230 3 330 . 1 1 92 92 HIS HD2 H 1 -5.59 0.4 . 1 . . . . . . . . 6230 3 331 . 1 1 92 92 HIS HE1 H 1 20.68 3 . 1 . . . . . . . . 6230 3 332 . 1 1 92 92 HIS HE2 H 1 21.85 0.3 . 1 . . . . . . . . 6230 3 333 . 1 1 93 93 CYS H H 1 10.53 0.01 . 1 . . . . . . . . 6230 3 334 . 1 1 93 93 CYS HA H 1 5.24 0.01 . 1 . . . . . . . . 6230 3 335 . 1 1 93 93 CYS HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6230 3 336 . 1 1 93 93 CYS HB3 H 1 3.21 0.01 . 1 . . . . . . . . 6230 3 337 . 1 1 94 94 ASP H H 1 8.38 0.01 . 1 . . . . . . . . 6230 3 338 . 1 1 94 94 ASP HB2 H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 339 . 1 1 94 94 ASP HB3 H 1 3.07 0.01 . 1 . . . . . . . . 6230 3 340 . 1 1 95 95 LYS H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 341 . 1 1 95 95 LYS HA H 1 5 0.01 . 1 . . . . . . . . 6230 3 342 . 1 1 96 96 LEU H H 1 9.48 0.01 . 1 . . . . . . . . 6230 3 343 . 1 1 96 96 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 6230 3 344 . 1 1 96 96 LEU HB2 H 1 0.5 0.01 . 1 . . . . . . . . 6230 3 345 . 1 1 96 96 LEU HB3 H 1 1.01 0.01 . 1 . . . . . . . . 6230 3 346 . 1 1 96 96 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 3 347 . 1 1 96 96 LEU HD11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 348 . 1 1 96 96 LEU HD12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 349 . 1 1 96 96 LEU HD13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 350 . 1 1 96 96 LEU HD21 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 351 . 1 1 96 96 LEU HD22 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 352 . 1 1 96 96 LEU HD23 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 353 . 1 1 97 97 HIS H H 1 8.17 0.01 . 1 . . . . . . . . 6230 3 354 . 1 1 97 97 HIS HA H 1 4.27 0.01 . 1 . . . . . . . . 6230 3 355 . 1 1 97 97 HIS HB2 H 1 2.87 0.01 . 2 . . . . . . . . 6230 3 356 . 1 1 97 97 HIS HB3 H 1 2.59 0.01 . 2 . . . . . . . . 6230 3 357 . 1 1 97 97 HIS HD2 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 358 . 1 1 97 97 HIS HE1 H 1 8.48 0.01 . 1 . . . . . . . . 6230 3 359 . 1 1 98 98 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 360 . 1 1 98 98 VAL HA H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 361 . 1 1 98 98 VAL HB H 1 -0.11 0.01 . 1 . . . . . . . . 6230 3 362 . 1 1 98 98 VAL HG11 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 363 . 1 1 98 98 VAL HG12 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 364 . 1 1 98 98 VAL HG13 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 365 . 1 1 98 98 VAL HG21 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 366 . 1 1 98 98 VAL HG22 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 367 . 1 1 98 98 VAL HG23 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 368 . 1 1 99 99 ASP H H 1 6.82 0.01 . 1 . . . . . . . . 6230 3 369 . 1 1 99 99 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 6230 3 370 . 1 1 99 99 ASP HB2 H 1 2.19 0.01 . 1 . . . . . . . . 6230 3 371 . 1 1 99 99 ASP HB3 H 1 2.19 0.01 . 1 . . . . . . . . 6230 3 372 . 1 1 100 100 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 373 . 1 1 101 101 GLU H H 1 7.55 0.01 . 1 . . . . . . . . 6230 3 374 . 1 1 101 101 GLU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 3 375 . 1 1 101 101 GLU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6230 3 376 . 1 1 101 101 GLU HB3 H 1 1.89 0.01 . 2 . . . . . . . . 6230 3 377 . 1 1 102 102 ASN H H 1 7.29 0.01 . 1 . . . . . . . . 6230 3 378 . 1 1 102 102 ASN HA H 1 3.47 0.01 . 1 . . . . . . . . 6230 3 379 . 1 1 102 102 ASN HB2 H 1 1.21 0.01 . 2 . . . . . . . . 6230 3 380 . 1 1 102 102 ASN HB3 H 1 0.98 0.01 . 2 . . . . . . . . 6230 3 381 . 1 1 103 103 PHE H H 1 6.7 0.01 . 1 . . . . . . . . 6230 3 382 . 1 1 103 103 PHE HA H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 383 . 1 1 103 103 PHE HB2 H 1 2.11 0.01 . 2 . . . . . . . . 6230 3 384 . 1 1 103 103 PHE HB3 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 385 . 1 1 103 103 PHE HD1 H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 386 . 1 1 103 103 PHE HE2 H 1 4.49 0.01 . 1 . . . . . . . . 6230 3 387 . 1 1 104 104 ARG H H 1 7.9 0.01 . 1 . . . . . . . . 6230 3 388 . 1 1 104 104 ARG HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 3 389 . 1 1 105 105 LEU H H 1 7.66 0.01 . 1 . . . . . . . . 6230 3 390 . 1 1 105 105 LEU HA H 1 3.68 0.01 . 1 . . . . . . . . 6230 3 391 . 1 1 106 106 LEU H H 1 7.4 0.01 . 1 . . . . . . . . 6230 3 392 . 1 1 106 106 LEU HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 3 393 . 1 1 107 107 GLY H H 1 7.85 0.01 . 1 . . . . . . . . 6230 3 394 . 1 1 107 107 GLY HA2 H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 395 . 1 1 107 107 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 6230 3 396 . 1 1 108 108 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 397 . 1 1 108 108 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 398 . 1 1 108 108 ASN HB2 H 1 2.76 0.01 . 2 . . . . . . . . 6230 3 399 . 1 1 108 108 ASN HB3 H 1 2.44 0.01 . 2 . . . . . . . . 6230 3 400 . 1 1 133 133 VAL H H 1 7.81 0.01 . 1 . . . . . . . . 6230 3 401 . 1 1 133 133 VAL HA H 1 3.42 0.01 . 1 . . . . . . . . 6230 3 402 . 1 1 133 133 VAL HB H 1 2.17 0.01 . 1 . . . . . . . . 6230 3 403 . 1 1 133 133 VAL HG11 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 404 . 1 1 133 133 VAL HG12 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 405 . 1 1 133 133 VAL HG13 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 406 . 1 1 133 133 VAL HG21 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 407 . 1 1 133 133 VAL HG22 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 408 . 1 1 133 133 VAL HG23 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 409 . 1 1 134 134 VAL H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 410 . 1 1 134 134 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 3 411 . 1 1 134 134 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 3 412 . 1 1 134 134 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 413 . 1 1 134 134 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 414 . 1 1 134 134 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 415 . 1 1 134 134 VAL HG21 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 416 . 1 1 134 134 VAL HG22 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 417 . 1 1 134 134 VAL HG23 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 418 . 1 1 135 135 ALA H H 1 7.62 0.01 . 1 . . . . . . . . 6230 3 419 . 1 1 135 135 ALA HA H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 420 . 1 1 135 135 ALA HB1 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 421 . 1 1 135 135 ALA HB2 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 422 . 1 1 135 135 ALA HB3 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 423 . 1 1 136 136 GLY H H 1 8 0.01 . 1 . . . . . . . . 6230 3 424 . 1 1 136 136 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . 6230 3 425 . 1 1 136 136 GLY HA3 H 1 3.66 0.01 . 1 . . . . . . . . 6230 3 426 . 1 1 137 137 VAL H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 427 . 1 1 137 137 VAL HA H 1 2.94 0.01 . 1 . . . . . . . . 6230 3 428 . 1 1 137 137 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 6230 3 429 . 1 1 137 137 VAL HG11 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 430 . 1 1 137 137 VAL HG12 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 431 . 1 1 137 137 VAL HG13 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 432 . 1 1 137 137 VAL HG21 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 433 . 1 1 137 137 VAL HG22 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 434 . 1 1 137 137 VAL HG23 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 435 . 1 1 138 138 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 436 . 1 1 138 138 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 6230 3 437 . 1 1 138 138 ALA HB1 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 438 . 1 1 138 138 ALA HB2 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 439 . 1 1 138 138 ALA HB3 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 440 . 1 1 139 139 ASN H H 1 8.25 0.01 . 1 . . . . . . . . 6230 3 441 . 1 1 139 139 ASN HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 3 442 . 1 1 139 139 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 3 443 . 1 1 139 139 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 3 444 . 1 1 140 140 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 6230 3 445 . 1 1 140 140 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 3 446 . 1 1 140 140 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 447 . 1 1 140 140 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 448 . 1 1 140 140 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 449 . 1 1 141 141 LEU H H 1 8.7 0.01 . 1 . . . . . . . . 6230 3 450 . 1 1 141 141 LEU HA H 1 5.19 0.01 . 1 . . . . . . . . 6230 3 451 . 1 1 141 141 LEU HB2 H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 452 . 1 1 141 141 LEU HB3 H 1 1.68 0.01 . 1 . . . . . . . . 6230 3 453 . 1 1 141 141 LEU HG H 1 2.16 0.01 . 1 . . . . . . . . 6230 3 454 . 1 1 141 141 LEU HD11 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 455 . 1 1 141 141 LEU HD12 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 456 . 1 1 141 141 LEU HD13 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 457 . 1 1 141 141 LEU HD21 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 458 . 1 1 141 141 LEU HD22 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 459 . 1 1 141 141 LEU HD23 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 460 . 1 1 142 142 ALA H H 1 8.88 0.01 . 1 . . . . . . . . 6230 3 461 . 1 1 142 142 ALA HA H 1 5.18 0.01 . 1 . . . . . . . . 6230 3 462 . 1 1 142 142 ALA HB1 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 463 . 1 1 142 142 ALA HB2 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 464 . 1 1 142 142 ALA HB3 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 465 . 1 1 143 143 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 6230 3 466 . 1 1 143 143 HIS HA H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 467 . 1 1 143 143 HIS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 6230 3 468 . 1 1 143 143 HIS HB3 H 1 3.02 0.01 . 2 . . . . . . . . 6230 3 469 . 1 1 143 143 HIS HD2 H 1 7.49 0.01 . 1 . . . . . . . . 6230 3 470 . 1 1 143 143 HIS HE1 H 1 8.28 0.01 . 1 . . . . . . . . 6230 3 471 . 1 1 144 144 LYS H H 1 8.6 0.01 . 1 . . . . . . . . 6230 3 472 . 1 1 144 144 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 473 . 1 1 145 145 TYR H H 1 8.26 0.01 . 1 . . . . . . . . 6230 3 474 . 1 1 145 145 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 6230 3 475 . 1 1 145 145 TYR HB3 H 1 3.1 0.01 . 2 . . . . . . . . 6230 3 476 . 1 1 145 145 TYR HD1 H 1 7.21 0.01 . 1 . . . . . . . . 6230 3 477 . 1 1 145 145 TYR HE2 H 1 7.05 0.01 . 1 . . . . . . . . 6230 3 478 . 1 1 145 145 TYR HH H 1 9.12 0.01 . 1 . . . . . . . . 6230 3 479 . 1 1 146 146 HIS H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 480 . 1 1 146 146 HIS HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 3 481 . 1 1 146 146 HIS HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 3 482 . 1 1 146 146 HIS HB3 H 1 2.8 0.01 . 2 . . . . . . . . 6230 3 483 . 1 1 146 146 HIS HD1 H 1 7.32 0.01 . 1 . . . . . . . . 6230 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 1 214 6230 3 1 215 6230 3 1 216 6230 3 1 217 6230 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 6230 _Assigned_chem_shift_list.ID 4 _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 $bHb_tetramer_sample . 6230 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 . 5 2 1 1 HEM_ox 1HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 2 . 5 2 1 1 HEM_ox 2HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 3 . 5 2 1 1 HEM_ox 3HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 4 . 5 2 1 1 HEM_ox 1HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 5 . 5 2 1 1 HEM_ox 2HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 6 . 5 2 1 1 HEM_ox 3HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 7 . 5 2 1 1 HEM_ox 1HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 8 . 5 2 1 1 HEM_ox 2HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 9 . 5 2 1 1 HEM_ox 3HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 10 . 5 2 1 1 HEM_ox 1HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 11 . 5 2 1 1 HEM_ox 2HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 12 . 5 2 1 1 HEM_ox 3HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 13 . 5 2 1 1 HEM_ox HAB H 1 13.61 0.2 . 1 . . . . . . . . 6230 4 14 . 5 2 1 1 HEM_ox 1HBB H 1 -4.68 0.2 . 1 . . . . . . . . 6230 4 15 . 5 2 1 1 HEM_ox 2HBB H 1 -4.39 0.2 . 1 . . . . . . . . 6230 4 16 . 5 2 1 1 HEM_ox HAC H 1 5.9 0.2 . 1 . . . . . . . . 6230 4 17 . 5 2 1 1 HEM_ox 1HBC H 1 -1.15 0.2 . 1 . . . . . . . . 6230 4 18 . 5 2 1 1 HEM_ox 2HBC H 1 0.04 0.2 . 1 . . . . . . . . 6230 4 19 . 5 2 1 1 HEM_ox 1HAD H 1 15.14 0.2 . 1 . . . . . . . . 6230 4 20 . 5 2 1 1 HEM_ox 2HAD H 1 7.42 0.2 . 1 . . . . . . . . 6230 4 21 . 5 2 1 1 HEM_ox 1HBD H 1 0.07 0.2 . 1 . . . . . . . . 6230 4 22 . 5 2 1 1 HEM_ox 2HBD H 1 -1.81 0.2 . 1 . . . . . . . . 6230 4 23 . 5 2 1 1 HEM_ox 1HAA H 1 1.4 0.2 . 1 . . . . . . . . 6230 4 24 . 5 2 1 1 HEM_ox 2HAA H 1 2.24 0.2 . 1 . . . . . . . . 6230 4 25 . 5 2 1 1 HEM_ox 1HBA H 1 -0.74 0.2 . 1 . . . . . . . . 6230 4 26 . 5 2 1 1 HEM_ox 2HBA H 1 -0.58 0.2 . 1 . . . . . . . . 6230 4 27 . 5 2 1 1 HEM_ox HHC H 1 0.75 0.4 . 1 . . . . . . . . 6230 4 28 . 5 2 1 1 HEM_ox HHD H 1 3.47 0.4 . 1 . . . . . . . . 6230 4 29 . 5 2 1 1 HEM_ox HHA H 1 3.93 0.4 . 1 . . . . . . . . 6230 4 30 . 5 2 1 1 HEM_ox HHB H 1 1.42 0.4 . 1 . . . . . . . . 6230 4 stop_ save_