data_16891 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16891 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for the free alpha chain of human haemoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-22 _Entry.Accession_date 2010-04-22 _Entry.Last_release_date 2010-04-26 _Entry.Original_release_date 2010-04-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Gell . A. . 16891 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Sydney' . 16891 1 . 'University of Tasmania' . 16891 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16891 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 16891 '15N chemical shifts' 113 16891 '1H chemical shifts' 113 16891 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 . . 2010-04-26 2010-04-22 original author . 16891 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16891 _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 'Assigned chemical shifts for the free alpha chain of haemoglobin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Claire Dickson . F. . 16891 1 2 Kaavya KrishnaKumar . . . 16891 1 3 Joel Mackay . P. . 16891 1 4 david Gell . A . 16891 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16891 _Assembly.ID 1 _Assembly.Name 'alpha haemoglobin in monomer-dimer equilibrium' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha globin polypeptide, 1' 1 $HBA1 A . yes native no yes 1 'monomer 1' . 16891 1 2 'alpha globin polypeptide, 2' 1 $HBA1 B . yes native no yes 1 'monomer 2' . 16891 1 3 'haem, 1' 2 $HEM A . no native no no 2 'haem group for monomer 1' . 16891 1 4 'haem, 2' 2 $HEM B . no native no no 2 'haem group for monomer 2' . 16891 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HBA1 _Entity.Sf_category entity _Entity.Sf_framecode HBA1 _Entity.Entry_ID 16891 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HBA1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VLSPADKTNVKAAWGKVGAH AGEYGAEALERMFLSFPTTK TYFPHFDLSHGSAQVKGHGK KVADALTNAVAHVDDMPNAL SALSDLHAHKLRVDPVNFKL LSHCLLVTLAAHLPAEFTPA VHASLDKFLASVSTVLTSKY R ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1101 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 2 no BMRB 16898 . HBA1 . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 3 no BMRB 25 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 4 no BMRB 2707 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 5 no BMRB 2709 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 6 no BMRB 2868 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 7 no BMRB 3442 . "hemoglobin A alpha chain" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 8 no PDB 1A00 . "Hemoglobin (Val Beta1 Met, Trp Beta37 Tyr) Mutant" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 9 no PDB 1A01 . "Hemoglobin (Val Beta1 Met, Trp Beta37 Ala) Mutant" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 10 no PDB 1A0U . "Hemoglobin (Val Beta1 Met) Mutant" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 11 no PDB 1A0Z . "Hemoglobin (Val Beta1 Met) Mutant" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 12 no PDB 1A3N . "Deoxy Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 13 no PDB 1A3O . "Artificial Mutant (Alpha Y42h) Of Deoxy Hemoglobin" . . . . . 100.00 141 99.29 100.00 4.26e-94 . . . . 16891 1 14 no PDB 1A9W . "Human Embryonic Gower Ii Carbonmonoxy Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 15 no PDB 1ABW . "Deoxy Rhb1.1 (Recombinant Hemoglobin)" . . . . . 100.00 283 99.29 100.00 1.68e-92 . . . . 16891 1 16 no PDB 1ABY . "Cyanomet Rhb1.1 (Recombinant Hemoglobin)" . . . . . 100.00 283 99.29 100.00 1.68e-92 . . . . 16891 1 17 no PDB 1AJ9 . "R-State Human Carbonmonoxyhemoglobin Alpha-A53s" . . . . . 100.00 141 99.29 100.00 1.09e-94 . . . . 16891 1 18 no PDB 1B86 . "Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 19 no PDB 1BAB . "Hemoglobin Thionville: An Alpha-Chain Variant With A Substitution Of A Glutamate For Valine At Na-1 And Having An Acetylated Me" . . . . . 99.29 143 100.00 100.00 1.78e-94 . . . . 16891 1 20 no PDB 1BBB . "A Third Quaternary Structure Of Human Hemoglobin A At 1.7-angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 21 no PDB 1BIJ . "Crosslinked, Deoxy Human Hemoglobin A" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 22 no PDB 1BUW . "Crystal Structure Of S-Nitroso-Nitrosyl Human Hemoglobin A" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 23 no PDB 1BZ0 . "Hemoglobin A (Human, Deoxy, High Salt)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 24 no PDB 1BZ1 . "Hemoglobin (Alpha + Met) Variant" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 25 no PDB 1BZZ . "Hemoglobin (Alpha V1m) Mutant" . . . . . 100.00 141 99.29 100.00 1.21e-94 . . . . 16891 1 26 no PDB 1C7B . "Deoxy Rhb1.0 (Recombinant Hemoglobin)" . . . . . 100.00 141 99.29 100.00 1.21e-94 . . . . 16891 1 27 no PDB 1C7C . "Deoxy Rhb1.1 (Recombinant Hemoglobin)" . . . . . 100.00 283 99.29 100.00 1.68e-92 . . . . 16891 1 28 no PDB 1C7D . "Deoxy Rhb1.2 (Recombinant Hemoglobin)" . . . . . 100.00 284 99.29 100.00 1.96e-92 . . . . 16891 1 29 no PDB 1CLS . "Cross-Linked Human Hemoglobin Deoxy" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 30 no PDB 1CMY . "The Mutation Beta99 Asp-Tyr Stabilizes Y-A New, Composite Quaternary State Of Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 31 no PDB 1COH . "Structure Of Haemoglobin In The Deoxy Quaternary State With Ligand Bound At The Alpha Haems" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 32 no PDB 1DKE . "Ni Beta Heme Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 33 no PDB 1DXT . "High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 34 no PDB 1DXU . "High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 35 no PDB 1DXV . "High-resolution X-ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-globins Having Mutated Amino Termini" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 36 no PDB 1FDH . "Structure Of Human Foetal Deoxyhaemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 37 no PDB 1FN3 . "Crystal Structure Of Nickel Reconstituted Hemoglobin-A Case For Permanent, T-State Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 38 no PDB 1G9V . "High Resolution Crystal Structure Of Deoxy Hemoglobin Complexed With A Potent Allosteric Effector" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 39 no PDB 1GBU . "Deoxy (Beta-(C93a,C112g)) Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 40 no PDB 1GBV . "(Alpha-Oxy, Beta-(C112g)deoxy) T-State Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 41 no PDB 1GLI . "Deoxyhemoglobin T38w (alpha Chains), V1g (alpha And Beta Chains)" . . . . . 100.00 141 98.58 99.29 1.56e-93 . . . . 16891 1 42 no PDB 1GZX . "Oxy T State Haemoglobin: Oxygen Bound At All Four Haems" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 43 no PDB 1HAB . "Crosslinked Haemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 44 no PDB 1HAC . "Crosslinked Haemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 45 no PDB 1HBA . "High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Bi" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 46 no PDB 1HBB . "High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Bi" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 47 no PDB 1HBS . "Refined Crystal Structure Of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement At 3.0-Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 48 no PDB 1HCO . "The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 49 no PDB 1HDB . "Analysis Of The Crystal Structure, Molecular Modeling And Infrared Spectroscopy Of The Distal Beta-Heme Pocket Valine67(E11)-Th" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 50 no PDB 1HGA . "High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-state Haemoglobins: T(alpha-o" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 51 no PDB 1HGB . "High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-O" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 52 no PDB 1HGC . "High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-state Haemoglobins: T(alpha-o" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 53 no PDB 1HHO . "Structure Of Human Oxyhaemoglobin At 2.1 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 54 no PDB 1IRD . "Crystal Structure Of Human Carbonmonoxy-Haemoglobin At 1.25 A Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 55 no PDB 1J3Y . "Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Hemoglobin; Crystal Structure Of Alpha(Fe)-Beta(N" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 56 no PDB 1J3Z . "Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Fe-Co)-Be" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 57 no PDB 1J40 . "Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 58 no PDB 1J41 . "Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 59 no PDB 1J7S . "Crystal Structure Of Deoxy Hbalphayq, A Mutant Of Hba" . . . . . 100.00 141 97.87 98.58 3.18e-93 . . . . 16891 1 60 no PDB 1J7W . "Crystal Structure Of Deoxy Hbbetayq, A Site Directed Mutant Of Hba" . . . . . 100.00 141 99.29 100.00 1.21e-94 . . . . 16891 1 61 no PDB 1J7Y . "Crystal Structure Of Partially Ligated Mutant Of Hba" . . . . . 100.00 141 97.87 98.58 3.18e-93 . . . . 16891 1 62 no PDB 1JY7 . "The Structure Of Human Methemoglobin. The Variation Of A Theme" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 63 no PDB 1K0Y . "X-ray Crystallographic Analyses Of Symmetrical Allosteric Effectors Of Hemoglobin. Compounds Designed To Link Primary And Secon" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 64 no PDB 1K1K . "Structure Of Mutant Human Carbonmonoxyhemoglobin C (beta E6k) At 2.0 Angstrom Resolution In Phosphate Buffer." . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 65 no PDB 1KD2 . "Crystal Structure Of Human Deoxyhemoglobin In Absence Of Any Anions" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 66 no PDB 1LFL . "Deoxy Hemoglobin (90% Relative Humidity)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 67 no PDB 1LFQ . "Oxy Hemoglobin (93% Relative Humidity)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 68 no PDB 1LFT . "Oxy Hemoglobin (90% Relative Humidity)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 69 no PDB 1LFV . "Oxy Hemoglobin (88% Relative Humidity)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 70 no PDB 1LFY . "Oxy Hemoglobin (84% Relative Humidity)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 71 no PDB 1LFZ . "Oxy Hemoglobin (25% Methanol)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 72 no PDB 1LJW . "Crystal Structure Of Human Carbonmonoxy Hemoglobin At 2.16 A: A Snapshot Of The Allosteric Transition" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 73 no PDB 1M9P . "Crystalline Human Carbonmonoxy Hemoglobin C Exhibits The R2 Quaternary State At Neutral Ph In The Presence Of Polyethylene Glyc" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 74 no PDB 1MKO . "A Fourth Quaternary Structure Of Human Hemoglobin A At 2.18 A Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 75 no PDB 1NEJ . "Crystalline Human Carbonmonoxy Hemoglobin S (liganded Sickle Cell Hemoglobin) Exhibits The R2 Quaternary State At Neutral Ph In" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 76 no PDB 1NIH . "Structure Of Deoxy-Quaternary Haemoglobin With Liganded Beta Subunits" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 77 no PDB 1NQP . "Crystal Structure Of Human Hemoglobin E At 1.73 A Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 78 no PDB 1O1I . "Cyanomet Hemoglobin (a-gly-c:v1m,l29f,h58q; B,d:v1m,l106w)" . . . . . 100.00 141 97.87 98.58 2.79e-93 . . . . 16891 1 79 no PDB 1O1J . "Deoxy Hemoglobin (a-gly-c:v1m,l29f,h58q; B,d:v1m,l106w)" . . . . . 100.00 283 97.87 98.58 3.08e-91 . . . . 16891 1 80 no PDB 1O1K . "Deoxy Hemoglobin (A,C:v1m; B,D:v1m,V67w)" . . . . . 100.00 141 99.29 100.00 1.21e-94 . . . . 16891 1 81 no PDB 1O1L . "Deoxy Hemoglobin (A-Gly-C:v1m,L29w,H58q; B,D:v1m)" . . . . . 100.00 283 97.87 98.58 6.81e-91 . . . . 16891 1 82 no PDB 1O1M . "Deoxy Hemoglobin (a-glyglygly-c:v1m,l29f,h58q B,d:v1m,v67w)" . . . . . 100.00 285 97.87 98.58 3.70e-91 . . . . 16891 1 83 no PDB 1O1N . "Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29w; B,D:v1m)" . . . . . 100.00 285 98.58 99.29 1.43e-91 . . . . 16891 1 84 no PDB 1O1O . "Deoxy Hemoglobin (A,C:v1m,V62l; B,D:v1m,V67l)" . . . . . 100.00 141 98.58 100.00 3.90e-94 . . . . 16891 1 85 no PDB 1O1P . "Deoxy Hemoglobin (A-Gly-C:v1m; B,D:v1m,C93a,N108k)" . . . . . 100.00 283 99.29 100.00 1.68e-92 . . . . 16891 1 86 no PDB 1QI8 . "Deoxygenated Structure Of A Distal Pocket Hemoglobin Mutant" . . . . . 100.00 141 97.87 98.58 3.18e-93 . . . . 16891 1 87 no PDB 1QSH . "Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongl" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 88 no PDB 1QSI . "Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongl" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 89 no PDB 1QXD . "Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 90 no PDB 1QXE . "Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 91 no PDB 1R1X . "Crystal Structure Of Oxy-Human Hemoglobin Bassett At 2.15 Angstrom" . . . . . 100.00 141 99.29 99.29 6.89e-94 . . . . 16891 1 92 no PDB 1R1Y . "Crystal Structure Of Deoxy-Human Hemoglobin Bassett At 1.8 Angstrom" . . . . . 100.00 141 99.29 99.29 6.89e-94 . . . . 16891 1 93 no PDB 1RPS . "Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Hemoglobin Exposed To No Under" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 94 no PDB 1RQ3 . "Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Deoxyhemoglobin, Deoxyhemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 95 no PDB 1RQ4 . "Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin, Hemoglobin Exposed To No Under" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 96 no PDB 1RQA . "Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Beta W73e Hemoglobin Exposed T" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 97 no PDB 1RVW . "R State Human Hemoglobin [alpha V96w], Carbonmonoxy" . . . . . 100.00 141 99.29 99.29 6.11e-94 . . . . 16891 1 98 no PDB 1SDK . "Cross-linked, Carbonmonoxy Hemoglobin A" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 99 no PDB 1SDL . "Cross-Linked, Carbonmonoxy Hemoglobin A" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 100 no PDB 1SHR . "Crystal Structure Of Ferrocyanide Bound Human Hemoglobin A2 At 1.88a Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 101 no PDB 1SI4 . "Crystal Structure Of Human Hemoglobin A2 (In R2 State) At 2.2 A Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 102 no PDB 1THB . "Refinement Of A Partially Oxygenated T State Haemoglobin At 1.5 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 103 no PDB 1UIW . "Crystal Structures Of Unliganded And Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82beta1 And Lys 82beta" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 104 no PDB 1VWT . "T State Human Hemoglobin [alpha V96w], Alpha Aquomet, Beta Deoxy" . . . . . 100.00 141 99.29 99.29 6.11e-94 . . . . 16891 1 105 no PDB 1XXT . "The T-To-T High Transitions In Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 106 no PDB 1XY0 . "T-To-Thigh Transitions In Human Hemoglobin: Alphak40g Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 1.02e-93 . . . . 16891 1 107 no PDB 1XYE . "T-to-thigh Transitions In Human Hemoglobin: Alpha Y42a Deoxy Low Salt" . . . . . 100.00 141 98.58 99.29 2.94e-93 . . . . 16891 1 108 no PDB 1XZ2 . "Wild-Type Hemoglobin Deoxy No-Salt" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 109 no PDB 1XZ4 . "Intersubunit Interactions Associated With Tyr42alpha Stabilize The Quaternary-T Tetramer But Are Not Major Quaternary Constrain" . . . . . 100.00 141 98.58 99.29 2.94e-93 . . . . 16891 1 110 no PDB 1XZ5 . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphal91a Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 7.20e-94 . . . . 16891 1 111 no PDB 1XZ7 . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphar92a Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 1.84e-93 . . . . 16891 1 112 no PDB 1XZU . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphad94g Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 1.40e-93 . . . . 16891 1 113 no PDB 1XZV . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphap95a Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 1.74e-93 . . . . 16891 1 114 no PDB 1Y01 . "Crystal Structure Of Ahsp Bound To Fe(Ii) Alpha-Hemoglobin" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 115 no PDB 1Y09 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphan97a Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 2.22e-93 . . . . 16891 1 116 no PDB 1Y0A . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140a Deoxy Low-Salt" . . . . . 100.00 141 98.58 99.29 2.94e-93 . . . . 16891 1 117 no PDB 1Y0C . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140f Deoxy Low-Salt" . . . . . 100.00 141 98.58 100.00 4.96e-94 . . . . 16891 1 118 no PDB 1Y0D . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Desarg141alpha Deoxy Low-Salt" . . . . . 99.29 140 100.00 100.00 4.40e-94 . . . . 16891 1 119 no PDB 1Y0T . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 120 no PDB 1Y0W . "T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 121 no PDB 1Y22 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 122 no PDB 1Y2Z . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav34g Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 123 no PDB 1Y31 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 124 no PDB 1Y35 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 125 no PDB 1Y45 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 126 no PDB 1Y46 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 127 no PDB 1Y4B . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 128 no PDB 1Y4F . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 129 no PDB 1Y4G . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 130 no PDB 1Y4P . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Deoxy Low-Salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 131 no PDB 1Y4Q . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf42a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 132 no PDB 1Y4R . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf45a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 133 no PDB 1Y4V . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betac93a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 134 no PDB 1Y5F . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betal96a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 135 no PDB 1Y5J . "T-to-t(high) Quaternary Transitions In Human Hemoglobin: Betah97a Deoxy Low-salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 136 no PDB 1Y5K . "T-to-t(high) Quaternary Transitions In Human Hemoglobin: Betad99a Deoxy Low-salt (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 137 no PDB 1Y7C . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 138 no PDB 1Y7D . "T-to-t(high) Quaternary Transitions In Human Hemoglobin: Betap100g Deoxy Low-salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 139 no PDB 1Y7G . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan102a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 140 no PDB 1Y7Z . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan108a Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 141 no PDB 1Y83 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay145g Deoxy Low-Salt (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 142 no PDB 1Y85 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Deshis146beta Deoxy Low-Salt" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 143 no PDB 1Y8W . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphar92a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 98.58 99.29 1.84e-93 . . . . 16891 1 144 no PDB 1YDZ . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphay140f Oxy (2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 98.58 100.00 4.96e-94 . . . . 16891 1 145 no PDB 1YE0 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Oxy (2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 146 no PDB 1YE1 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Oxy (2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 147 no PDB 1YE2 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Oxy (2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 148 no PDB 1YEN . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 149 no PDB 1YEO . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 150 no PDB 1YEQ . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Oxy (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 151 no PDB 1YEU . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Oxy (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 152 no PDB 1YEV . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Oxy (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 153 no PDB 1YFF . "Structure Of Human Carbonmonoxyhemoglobin C (beta E6k): Two Quaternary States (r2 And R3) In One Crystal" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 154 no PDB 1YG5 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Oxy (2mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 155 no PDB 1YGD . "T-to-t(high) Quaternary Transitions In Human Hemoglobin: Betaw37e Alpha Zinc Beta Oxy (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 156 no PDB 1YGF . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Oxy (2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 157 no PDB 1YH9 . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (2mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 158 no PDB 1YHE . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (5.0mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 159 no PDB 1YHR . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (10.0mm Ihp, 20% Peg) (10 Test Sets)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 160 no PDB 1YIE . "T-to-thigh Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (2.2mm Ihp, 13% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 161 no PDB 1YIH . "T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Oxy (2.2mm Ihp, 20% Peg) (1 Test Set)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 162 no PDB 1YVQ . "The Low Salt (Peg) Crystal Structure Of Co Hemoglobin E (Betae26k) Approaching Physiological Ph (Ph 7.5)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 163 no PDB 1YVT . "The High Salt (Phosphate) Crystal Structure Of Co Hemoglobin E (Glu26lys) At Physiological Ph (Ph 7.35)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 164 no PDB 1YZI . "A Novel Quaternary Structure Of Human Carbonmonoxy Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 165 no PDB 1Z8U . "Crystal Structure Of Oxidized Alpha Hemoglobin Bound To Ahsp" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 166 no PDB 2D5Z . "Crystal Structure Of T-State Human Hemoglobin Complexed With Three L35 Molecules" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 167 no PDB 2D60 . "Crystal Structure Of Deoxy Human Hemoglobin Complexed With Two L35 Molecules" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 168 no PDB 2DN1 . "1.25a Resolution Crystal Structure Of Human Hemoglobin In The Oxy Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 169 no PDB 2DN2 . "1.25a Resolution Crystal Structure Of Human Hemoglobin In The Deoxy Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 170 no PDB 2DN3 . "1.25a Resolution Crystal Structure Of Human Hemoglobin In The Carbonmonoxy Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 171 no PDB 2DXM . "Neutron Structure Analysis Of Deoxy Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 172 no PDB 2H35 . "Solution Structure Of Human Normal Adult Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 173 no PDB 2HBC . "High Resolution X-ray Structures Of Myoglobin-and Hemoglobin-alkyl Isocyanide Complexes" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 174 no PDB 2HBD . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 175 no PDB 2HBE . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 176 no PDB 2HBF . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 177 no PDB 2HBS . "The High Resolution Crystal Structure Of Deoxyhemoglobin S" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 178 no PDB 2HCO . "The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 179 no PDB 2HHB . "The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 180 no PDB 2HHD . "Oxygen Affinity Modulation By The N-Termini Of The Beta- Chains In Human And Bovine Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 181 no PDB 2HHE . "Oxygen Affinity Modulation By The N-Termini Of The Beta Chains In Human And Bovine Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 182 no PDB 2M6Z . "Refined Solution Structure Of Human Adult Hemoglobin In The Carbonmonoxy Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 183 no PDB 2W6V . "Structure Of Human Deoxy Hemoglobin A In Complex With Xenon" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 184 no PDB 2W72 . "Deoxygenated Structure Of A Distal Site Hemoglobin Mutant Plus Xe" . . . . . 100.00 141 98.58 98.58 1.26e-93 . . . . 16891 1 185 no PDB 2YRS . "Human Hemoglobin D Los Angeles: Crystal Structure" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 186 no PDB 3B75 . "Crystal Structure Of Glycated Human Haemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 187 no PDB 3D17 . "A Triply Ligated Crystal Structure Of Relaxed State Human Hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 188 no PDB 3D7O . "Human Hemoglobin, Nitrogen Dioxide Anion Modified" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 189 no PDB 3DUT . "The High Salt (Phosphate) Crystal Structure Of Deoxy Hemoglobin E (Glu26lys) At Physiological Ph (Ph 7.35)" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 190 no PDB 3HHB . "The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 191 no PDB 3HXN . "The Structure Of Human Carbonmonoxyhemoglobin Complex To Ihp At 2.0 Angstrons Resolution." . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 192 no PDB 3IA3 . "A Cis-Proline In Alpha-Hemoglobin Stabilizing Protein Directs The Structural Reorganization Of Alpha-Hemoglobin" . . . . . 100.00 145 100.00 100.00 5.91e-95 . . . . 16891 1 193 no PDB 3IC0 . "Crystal Structure Of Liganded Hemoglobin In Complex With A Potent Antisickling Agent, Inn-298" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 194 no PDB 3IC2 . "Crystal Structure Of Liganded Hemoglobin In Complex With A Potent Antisickling Agent, Inn-266" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 195 no PDB 3KMF . "Room Temperature Time-Of-Flight Neutron Diffraction Study Of Deoxy Human Normal Adult Hemoglobin" . . . . . 98.58 141 100.00 100.00 2.08e-93 . . . . 16891 1 196 no PDB 3NL7 . "Human Hemoglobin A Mutant Beta H63w Carbonmonoxy-Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 197 no PDB 3NMM . "Human Hemoglobin A Mutant Alpha H58w Deoxy-Form" . . . . . 100.00 141 99.29 99.29 8.67e-94 . . . . 16891 1 198 no PDB 3ODQ . "Structure Of A Crystal Form Of Human Methemoglobin Indicative Of Fiber Formation" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 199 no PDB 3ONZ . "Human Tetrameric Hemoglobin: Proximal Nitrite Ligand At Beta" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 200 no PDB 3OO4 . "R-State Human Hemoglobin: Nitriheme Modified At Alpha" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 201 no PDB 3OO5 . "R-State Human Hemoglobin: Nitriheme Modified" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 202 no PDB 3OVU . "Crystal Structure Of Human Alpha-Haemoglobin Complexed With Ahsp And The First Neat Domain Of Isdh From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 203 no PDB 3P5Q . "Ferric R-State Human Aquomethemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 204 no PDB 3QJB . "Human Hemoglobin A Mutant Alpha H58l Carbonmonoxy-Form" . . . . . 100.00 141 99.29 99.29 1.15e-93 . . . . 16891 1 205 no PDB 3QJC . "Human Hemoglobin A Mutant Beta H63l Carbonmonoxy-Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 206 no PDB 3QJD . "Human Hemoglobin A Mutant Alpha H58l Deoxy-Form" . . . . . 100.00 141 99.29 99.29 1.15e-93 . . . . 16891 1 207 no PDB 3QJE . "Human Hemoglobin A Mutant Beta H63l Deoxy-Form" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 208 no PDB 3R5I . "Crystal Structure Of Liganded Hemoglobin Complexed With A Potent Antisickling Agent, Inn-312" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 209 no PDB 3S48 . "Human Alpha-haemoglobin Complexed With The First Neat Domain Of Isdh From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 210 no PDB 3S65 . "Structures And Oxygen Affinities Of Crystalline Human Hemoglobin C (Beta6 Lys) In The R2 Quaternary Structures" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 211 no PDB 3S66 . "Structures And Oxygen Affinities Of Crystalline Human Hemoglobin C (Beta6 Lys) In The R Quaternary Structures" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 212 no PDB 3SZK . "Crystal Structure Of Human Methaemoglobin Complexed With The First Neat Domain Of Isdh From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 213 no PDB 3WCP . "Deoxyhemoglobin Sh-drug Complex" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 214 no PDB 3WHM . "Structure Of Hemoglobin Complex With 18-crown-6" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 215 no PDB 4FC3 . "Crystal Structure Of Human Methaemoglobin Complexed With The Second Neat Domain Of Isdh From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 216 no PDB 4HHB . "The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 217 no PDB 4IJ2 . "Human Methemoglobin In Complex With The Second And Third Neat Domains Of Isdh From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 218 no PDB 4L7Y . "Deoxygenated Hb In Complex With The Allosteric Effectors, Irl2500 And 2,3-dpg" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 219 no PDB 4M4A . "Human Hemoglobin Nitromethane Modified" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 220 no PDB 4M4B . "Human Hemoglobin Nitroethane Modified" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 221 no PDB 4MQC . "Carbonmonoxy Structure Of Hemoglobin Evans Alphav62mbetawt" . . . . . 100.00 141 99.29 100.00 1.21e-94 . . . . 16891 1 222 no PDB 4MQG . "Structure Of Carbonmonoxy Adult Hemoglobin Bristol-alesha Alphawtbetav67m" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 223 no PDB 4MQH . "Structure Of Aquomet Hemoglobin Evans Alphav62mbetawt" . . . . . 98.58 139 99.28 100.00 1.53e-92 . . . . 16891 1 224 no PDB 4MQI . "Structure Of Aquomet Hemoglobin Bristol-alesha Alphawtbetav67m" . . . . . 99.29 140 100.00 100.00 4.40e-94 . . . . 16891 1 225 no PDB 4MQJ . "Structure Of Wild-type Fetal Human Hemoglobin Hbf" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 226 no PDB 4MQK . "Carbonmonoxy Structure Of The Human Fetal Hemoglobin Mutant Hbf Toms River Alphawtgammav67m" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 227 no PDB 4N7N . "Capturing The Haemoglobin Allosteric Transition In A Single Crystal Form; Crystal Structure Of Full-liganded Human Haemoglobin " . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 228 no PDB 4N7O . "Capturing The Haemoglobin Allosteric Transition In A Single Crystal Form; Crystal Structure Of Half-liganded Human Haemoglobin " . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 229 no PDB 4N7P . "Capturing The Haemoglobin Allosteric Transition In A Single Crystal Form; Crystal Structure Of Half-liganded Human Haemoglobin " . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 230 no PDB 4N8T . "Human Hemoglobin Nitric Oxide Adduct" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 231 no PDB 4NI0 . "Quaternary R3 Co-liganded Hemoglobin Structure In Complex With A Thiol Containing Compound" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 232 no PDB 4NI1 . "Qauternary R Co-liganded Hemoglobin Structure In Complex With A Thiol Containing Compound" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 233 no PDB 4ROL . "Deoxyhemoglobin In Complex With Imidazolylacryloyl Derivatives" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 234 no PDB 4ROM . "Deoxyhemoglobin In Complex With Imidazolylacryloyl Derivatives" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 235 no PDB 4WJG . "Structure Of T. Brucei Haptoglobin-hemoglobin Receptor Binding To Human Haptoglobin-hemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 236 no PDB 4X0I . "Trypanosoma Brucei Haptoglobin-haemoglobin Receptor In Complex With Human Haptoglobin-haemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 237 no PDB 4X0L . "Human Haptoglobin-haemoglobin Complex" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 238 no PDB 4XS0 . "Human Methemoglobin In Complex With The Second And Third Neat Domains Of Isdh(f365y/a369f/y642a) From Staphylococcus Aureus" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 239 no PDB 5E29 . "Crystal Structure Of Deoxygenated Hemoglobin In Complex With An Allosteric Effector And Nitric Oxide" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 240 no PDB 5EE4 . "The Crystal Structure Of Hpua From Kingella Denitrificans In Complex With Human Haemoglobin" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 241 no PDB 6HBW . "Crystal Structure Of Deoxy-human Hemoglobin Beta6 Glu->trp" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 242 no DBJ BAD97112 . "alpha 2 globin variant [Homo sapiens]" . . . . . 100.00 142 99.29 100.00 4.22e-94 . . . . 16891 1 243 no DBJ BAJ20323 . "hemoglobin, alpha 1 [synthetic construct]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 244 no EMBL CAA23748 . "alpha globin [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 245 no EMBL CAA23750 . "alpha 1 globin [Homo sapiens]" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 246 no EMBL CAA23751 . "unnamed protein product [Homo sapiens]" . . . . . 60.28 85 100.00 100.00 2.96e-50 . . . . 16891 1 247 no EMBL CAA23752 . "hemoglobin alpha chain [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 248 no EMBL CAA23774 . "alpha-2-globin [Homo sapiens]" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 249 no GB AAA52632 . "pseudo-a-thal, partial [Homo sapiens]" . . . . . 60.28 85 100.00 100.00 2.96e-50 . . . . 16891 1 250 no GB AAA66030 . "alpha-2 globin [Pongo pygmaeus]" . . . . . 100.00 142 97.87 98.58 9.90e-93 . . . . 16891 1 251 no GB AAA66031 . "alpha-2 globin [Pongo pygmaeus]" . . . . . 100.00 142 97.87 98.58 9.90e-93 . . . . 16891 1 252 no GB AAB59407 . "hemoglobin alpha 2 [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 253 no GB AAB59408 . "hemoglobin alpha 1 [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 254 no PRF 0404170A . "hemoglobin alphaI" . . . . . 100.00 141 97.87 98.58 1.03e-92 . . . . 16891 1 255 no PRF 0907233A . "hemoglobin alpha" . . . . . 100.00 141 100.00 100.00 4.35e-95 . . . . 16891 1 256 no PRF 1004272B . "hemoglobin alpha" . . . . . 100.00 141 97.16 99.29 2.37e-92 . . . . 16891 1 257 no PRF 1509322A . "hemoglobin alpha" . . . . . 100.00 141 97.16 97.16 8.42e-92 . . . . 16891 1 258 no PRF 610524A . "hemoglobin alpha" . . . . . 100.00 141 99.29 100.00 1.86e-94 . . . . 16891 1 259 no REF NP_000508 . "hemoglobin subunit alpha [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 260 no REF NP_000549 . "hemoglobin subunit alpha [Homo sapiens]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 261 no REF NP_001036091 . "hemoglobin subunit alpha [Pan troglodytes]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 262 no REF NP_001036092 . "hemoglobin subunit alpha [Pan troglodytes]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 263 no REF NP_001125901 . "hemoglobin subunit alpha [Pongo abelii]" . . . . . 100.00 142 100.00 100.00 4.44e-95 . . . . 16891 1 264 no SP P01923 . "RecName: Full=Hemoglobin subunit alpha; AltName: Full=Alpha-globin; AltName: Full=Hemoglobin alpha chain" . . . . . 100.00 141 99.29 100.00 1.86e-94 . . . . 16891 1 265 no SP P01924 . "RecName: Full=Hemoglobin subunit alpha; AltName: Full=Alpha-globin; AltName: Full=Hemoglobin alpha chain" . . . . . 100.00 141 97.87 98.58 8.68e-93 . . . . 16891 1 266 no SP P06635 . "RecName: Full=Hemoglobin subunit alpha; AltName: Full=Alpha-globin; AltName: Full=Hemoglobin alpha chain" . . . . . 100.00 142 97.87 98.58 9.90e-93 . . . . 16891 1 267 no SP P18972 . "RecName: Full=Hemoglobin subunit alpha; AltName: Full=Alpha-globin; AltName: Full=Hemoglobin alpha chain" . . . . . 100.00 141 97.16 99.29 2.37e-92 . . . . 16891 1 268 no SP P21766 . "RecName: Full=Hemoglobin subunit alpha-1/2/3; AltName: Full=Alpha-1/2/3-globin; AltName: Full=Hemoglobin alpha-1/2/3 chain" . . . . . 100.00 141 97.16 97.87 2.48e-91 . . . . 16891 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'binds to the beta chain of haemoglobin to form the functional haemoglobin that performs oxygen transport in human blood' 16891 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 . 16891 1 2 . LEU . 16891 1 3 . SER . 16891 1 4 . PRO . 16891 1 5 . ALA . 16891 1 6 . ASP . 16891 1 7 . LYS . 16891 1 8 . THR . 16891 1 9 . ASN . 16891 1 10 . VAL . 16891 1 11 . LYS . 16891 1 12 . ALA . 16891 1 13 . ALA . 16891 1 14 . TRP . 16891 1 15 . GLY . 16891 1 16 . LYS . 16891 1 17 . VAL . 16891 1 18 . GLY . 16891 1 19 . ALA . 16891 1 20 . HIS . 16891 1 21 . ALA . 16891 1 22 . GLY . 16891 1 23 . GLU . 16891 1 24 . TYR . 16891 1 25 . GLY . 16891 1 26 . ALA . 16891 1 27 . GLU . 16891 1 28 . ALA . 16891 1 29 . LEU . 16891 1 30 . GLU . 16891 1 31 . ARG . 16891 1 32 . MET . 16891 1 33 . PHE . 16891 1 34 . LEU . 16891 1 35 . SER . 16891 1 36 . PHE . 16891 1 37 . PRO . 16891 1 38 . THR . 16891 1 39 . THR . 16891 1 40 . LYS . 16891 1 41 . THR . 16891 1 42 . TYR . 16891 1 43 . PHE . 16891 1 44 . PRO . 16891 1 45 . HIS . 16891 1 46 . PHE . 16891 1 47 . ASP . 16891 1 48 . LEU . 16891 1 49 . SER . 16891 1 50 . HIS . 16891 1 51 . GLY . 16891 1 52 . SER . 16891 1 53 . ALA . 16891 1 54 . GLN . 16891 1 55 . VAL . 16891 1 56 . LYS . 16891 1 57 . GLY . 16891 1 58 . HIS . 16891 1 59 . GLY . 16891 1 60 . LYS . 16891 1 61 . LYS . 16891 1 62 . VAL . 16891 1 63 . ALA . 16891 1 64 . ASP . 16891 1 65 . ALA . 16891 1 66 . LEU . 16891 1 67 . THR . 16891 1 68 . ASN . 16891 1 69 . ALA . 16891 1 70 . VAL . 16891 1 71 . ALA . 16891 1 72 . HIS . 16891 1 73 . VAL . 16891 1 74 . ASP . 16891 1 75 . ASP . 16891 1 76 . MET . 16891 1 77 . PRO . 16891 1 78 . ASN . 16891 1 79 . ALA . 16891 1 80 . LEU . 16891 1 81 . SER . 16891 1 82 . ALA . 16891 1 83 . LEU . 16891 1 84 . SER . 16891 1 85 . ASP . 16891 1 86 . LEU . 16891 1 87 . HIS . 16891 1 88 . ALA . 16891 1 89 . HIS . 16891 1 90 . LYS . 16891 1 91 . LEU . 16891 1 92 . ARG . 16891 1 93 . VAL . 16891 1 94 . ASP . 16891 1 95 . PRO . 16891 1 96 . VAL . 16891 1 97 . ASN . 16891 1 98 . PHE . 16891 1 99 . LYS . 16891 1 100 . LEU . 16891 1 101 . LEU . 16891 1 102 . SER . 16891 1 103 . HIS . 16891 1 104 . CYS . 16891 1 105 . LEU . 16891 1 106 . LEU . 16891 1 107 . VAL . 16891 1 108 . THR . 16891 1 109 . LEU . 16891 1 110 . ALA . 16891 1 111 . ALA . 16891 1 112 . HIS . 16891 1 113 . LEU . 16891 1 114 . PRO . 16891 1 115 . ALA . 16891 1 116 . GLU . 16891 1 117 . PHE . 16891 1 118 . THR . 16891 1 119 . PRO . 16891 1 120 . ALA . 16891 1 121 . VAL . 16891 1 122 . HIS . 16891 1 123 . ALA . 16891 1 124 . SER . 16891 1 125 . LEU . 16891 1 126 . ASP . 16891 1 127 . LYS . 16891 1 128 . PHE . 16891 1 129 . LEU . 16891 1 130 . ALA . 16891 1 131 . SER . 16891 1 132 . VAL . 16891 1 133 . SER . 16891 1 134 . THR . 16891 1 135 . VAL . 16891 1 136 . LEU . 16891 1 137 . THR . 16891 1 138 . SER . 16891 1 139 . LYS . 16891 1 140 . TYR . 16891 1 141 . ARG . 16891 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 16891 1 . LEU 2 2 16891 1 . SER 3 3 16891 1 . PRO 4 4 16891 1 . ALA 5 5 16891 1 . ASP 6 6 16891 1 . LYS 7 7 16891 1 . THR 8 8 16891 1 . ASN 9 9 16891 1 . VAL 10 10 16891 1 . LYS 11 11 16891 1 . ALA 12 12 16891 1 . ALA 13 13 16891 1 . TRP 14 14 16891 1 . GLY 15 15 16891 1 . LYS 16 16 16891 1 . VAL 17 17 16891 1 . GLY 18 18 16891 1 . ALA 19 19 16891 1 . HIS 20 20 16891 1 . ALA 21 21 16891 1 . GLY 22 22 16891 1 . GLU 23 23 16891 1 . TYR 24 24 16891 1 . GLY 25 25 16891 1 . ALA 26 26 16891 1 . GLU 27 27 16891 1 . ALA 28 28 16891 1 . LEU 29 29 16891 1 . GLU 30 30 16891 1 . ARG 31 31 16891 1 . MET 32 32 16891 1 . PHE 33 33 16891 1 . LEU 34 34 16891 1 . SER 35 35 16891 1 . PHE 36 36 16891 1 . PRO 37 37 16891 1 . THR 38 38 16891 1 . THR 39 39 16891 1 . LYS 40 40 16891 1 . THR 41 41 16891 1 . TYR 42 42 16891 1 . PHE 43 43 16891 1 . PRO 44 44 16891 1 . HIS 45 45 16891 1 . PHE 46 46 16891 1 . ASP 47 47 16891 1 . LEU 48 48 16891 1 . SER 49 49 16891 1 . HIS 50 50 16891 1 . GLY 51 51 16891 1 . SER 52 52 16891 1 . ALA 53 53 16891 1 . GLN 54 54 16891 1 . VAL 55 55 16891 1 . LYS 56 56 16891 1 . GLY 57 57 16891 1 . HIS 58 58 16891 1 . GLY 59 59 16891 1 . LYS 60 60 16891 1 . LYS 61 61 16891 1 . VAL 62 62 16891 1 . ALA 63 63 16891 1 . ASP 64 64 16891 1 . ALA 65 65 16891 1 . LEU 66 66 16891 1 . THR 67 67 16891 1 . ASN 68 68 16891 1 . ALA 69 69 16891 1 . VAL 70 70 16891 1 . ALA 71 71 16891 1 . HIS 72 72 16891 1 . VAL 73 73 16891 1 . ASP 74 74 16891 1 . ASP 75 75 16891 1 . MET 76 76 16891 1 . PRO 77 77 16891 1 . ASN 78 78 16891 1 . ALA 79 79 16891 1 . LEU 80 80 16891 1 . SER 81 81 16891 1 . ALA 82 82 16891 1 . LEU 83 83 16891 1 . SER 84 84 16891 1 . ASP 85 85 16891 1 . LEU 86 86 16891 1 . HIS 87 87 16891 1 . ALA 88 88 16891 1 . HIS 89 89 16891 1 . LYS 90 90 16891 1 . LEU 91 91 16891 1 . ARG 92 92 16891 1 . VAL 93 93 16891 1 . ASP 94 94 16891 1 . PRO 95 95 16891 1 . VAL 96 96 16891 1 . ASN 97 97 16891 1 . PHE 98 98 16891 1 . LYS 99 99 16891 1 . LEU 100 100 16891 1 . LEU 101 101 16891 1 . SER 102 102 16891 1 . HIS 103 103 16891 1 . CYS 104 104 16891 1 . LEU 105 105 16891 1 . LEU 106 106 16891 1 . VAL 107 107 16891 1 . THR 108 108 16891 1 . LEU 109 109 16891 1 . ALA 110 110 16891 1 . ALA 111 111 16891 1 . HIS 112 112 16891 1 . LEU 113 113 16891 1 . PRO 114 114 16891 1 . ALA 115 115 16891 1 . GLU 116 116 16891 1 . PHE 117 117 16891 1 . THR 118 118 16891 1 . PRO 119 119 16891 1 . ALA 120 120 16891 1 . VAL 121 121 16891 1 . HIS 122 122 16891 1 . ALA 123 123 16891 1 . SER 124 124 16891 1 . LEU 125 125 16891 1 . ASP 126 126 16891 1 . LYS 127 127 16891 1 . PHE 128 128 16891 1 . LEU 129 129 16891 1 . ALA 130 130 16891 1 . SER 131 131 16891 1 . VAL 132 132 16891 1 . SER 133 133 16891 1 . THR 134 134 16891 1 . VAL 135 135 16891 1 . LEU 136 136 16891 1 . THR 137 137 16891 1 . SER 138 138 16891 1 . LYS 139 139 16891 1 . TYR 140 140 16891 1 . ARG 141 141 16891 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 16891 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 16891 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16891 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HBA1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16891 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 16891 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HBA1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pHE7 . . . . . . 16891 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 16891 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _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 HEM _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 yes _Chem_comp.Model_coordinates_db_code 1A6M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; _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 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 16891 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16891 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 16891 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 16891 HEM InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 16891 HEM KABFMIBPWCXCRK-OSEZOLLWDJ InChIKey InChI 1.02b 16891 HEM 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 . . N 0 . . . . . . . . . . 15.320 . 30.527 . 6.185 . . . . . . 16891 HEM C1B . C1B . . C . . N 0 . . . . . . . . . . 13.423 . 26.879 . 7.368 . . . . . . 16891 HEM C1C . C1C . . C . . N 0 . . . . . . . . . . 13.834 . 25.344 . 3.365 . . . . . . 16891 HEM C1D . C1D . . C . . N 0 . . . . . . . . . . 15.682 . 29.076 . 2.164 . . . . . . 16891 HEM C2A . C2A . . C . . N 0 . . . . . . . . . . 15.292 . 31.177 . 7.500 . . . . . . 16891 HEM C2B . C2B . . C . . N 0 . . . . . . . . . . 12.776 . 25.680 . 7.928 . . . . . . 16891 HEM C2C . C2C . . C . . N 0 . . . . . . . . . . 14.050 . 24.629 . 2.134 . . . . . . 16891 HEM C2D . C2D . . C . . N 0 . . . . . . . . . . 16.362 . 30.195 . 1.608 . . . . . . 16891 HEM C3A . C3A . . C . . N 0 . . . . . . . . . . 14.744 . 30.264 . 8.355 . . . . . . 16891 HEM C3B . C3B . . C . . N 0 . . . . . . . . . . 12.644 . 24.800 . 6.938 . . . . . . 16891 HEM C3C . C3C . . C . . N 0 . . . . . . . . . . 14.671 . 25.493 . 1.316 . . . . . . 16891 HEM C3D . C3D . . C . . N 0 . . . . . . . . . . 16.570 . 31.069 . 2.646 . . . . . . 16891 HEM C4A . C4A . . C . . N 0 . . . . . . . . . . 14.411 . 29.112 . 7.593 . . . . . . 16891 HEM C4B . C4B . . C . . N 0 . . . . . . . . . . 13.185 . 25.434 . 5.760 . . . . . . 16891 HEM C4C . C4C . . C . . N 0 . . . . . . . . . . 14.805 . 26.752 . 2.018 . . . . . . 16891 HEM C4D . C4D . . C . . N 0 . . . . . . . . . . 15.937 . 30.499 . 3.808 . . . . . . 16891 HEM CAA . CAA . . C . . N 0 . . . . . . . . . . 15.687 . 32.583 . 7.757 . . . . . . 16891 HEM CAB . CAB . . C . . N 0 . . . . . . . . . . 12.101 . 23.393 . 6.989 . . . . . . 16891 HEM CAC . CAC . . C . . N 0 . . . . . . . . . . 15.240 . 25.293 . -0.044 . . . . . . 16891 HEM CAD . CAD . . C . . N 0 . . . . . . . . . . 17.387 . 32.329 . 2.587 . . . . . . 16891 HEM CBA . CBA . . C . . N 0 . . . . . . . . . . 14.458 . 33.524 . 7.976 . . . . . . 16891 HEM CBB . CBB . . C . . N 0 . . . . . . . . . . 12.295 . 22.586 . 8.017 . . . . . . 16891 HEM CBC . CBC . . C . . N 0 . . . . . . . . . . 15.157 . 24.199 . -0.766 . . . . . . 16891 HEM CBD . CBD . . C . . N 0 . . . . . . . . . . 18.889 . 32.017 . 2.859 . . . . . . 16891 HEM CGA . CGA . . C . . N 0 . . . . . . . . . . 13.561 . 33.534 . 6.775 . . . . . . 16891 HEM CGD . CGD . . C . . N 0 . . . . . . . . . . 19.762 . 33.226 . 2.747 . . . . . . 16891 HEM CHA . CHA . . C . . N 0 . . . . . . . . . . 15.904 . 31.066 . 5.050 . . . . . . 16891 HEM CHB . CHB . . C . . N 0 . . . . . . . . . . 13.782 . 28.006 . 8.099 . . . . . . 16891 HEM CHC . CHC . . C . . N 0 . . . . . . . . . . 13.251 . 24.817 . 4.509 . . . . . . 16891 HEM CHD . CHD . . C . . N 0 . . . . . . . . . . 15.381 . 27.908 . 1.499 . . . . . . 16891 HEM CMA . CMA . . C . . N 0 . . . . . . . . . . 14.477 . 30.428 . 9.835 . . . . . . 16891 HEM CMB . CMB . . C . . N 0 . . . . . . . . . . 12.364 . 25.564 . 9.367 . . . . . . 16891 HEM CMC . CMC . . C . . N 0 . . . . . . . . . . 13.686 . 23.193 . 1.908 . . . . . . 16891 HEM CMD . CMD . . C . . N 0 . . . . . . . . . . 16.872 . 30.306 . 0.198 . . . . . . 16891 HEM FE . FE . . FE . . N 0 . . . . . . . . . . 14.515 . 27.975 . 4.750 . . . . . . 16891 HEM H2A . H2A . . H . . N 0 . . . . . . . . . . 13.481 . 33.981 . 4.921 . . . . . . 16891 HEM H2D . H2D . . H . . N 0 . . . . . . . . . . 20.703 . 34.517 . 3.758 . . . . . . 16891 HEM HAA1 . HAA1 . . H . . N 0 . . . . . . . . . . 16.398 . 32.648 . 8.612 . . . . . . 16891 HEM HAA2 . HAA2 . . H . . N 0 . . . . . . . . . . 16.346 . 32.968 . 6.944 . . . . . . 16891 HEM HAB . HAB . . H . . N 0 . . . . . . . . . . 11.504 . 22.907 . 6.198 . . . . . . 16891 HEM HAC . HAC . . H . . N 0 . . . . . . . . . . 15.803 . 26.065 . -0.595 . . . . . . 16891 HEM HAD1 . HAD1 . . H . . N 0 . . . . . . . . . . 17.243 . 32.871 . 1.623 . . . . . . 16891 HEM HAD2 . HAD2 . . H . . N 0 . . . . . . . . . . 16.994 . 33.111 . 3.277 . . . . . . 16891 HEM HBA1 . HBA1 . . H . . N 0 . . . . . . . . . . 13.898 . 33.258 . 8.903 . . . . . . 16891 HEM HBA2 . HBA2 . . H . . N 0 . . . . . . . . . . 14.776 . 34.554 . 8.258 . . . . . . 16891 HEM HBB1 . HBB1 . . H . . N 0 . . . . . . . . . . 12.891 . 23.071 . 8.807 . . . . . . 16891 HEM HBB2 . HBB2 . . H . . N 0 . . . . . . . . . . 11.898 . 21.557 . 8.054 . . . . . . 16891 HEM HBC1 . HBC1 . . H . . N 0 . . . . . . . . . . 14.594 . 23.427 . -0.215 . . . . . . 16891 HEM HBC2 . HBC2 . . H . . N 0 . . . . . . . . . . 15.578 . 24.050 . -1.774 . . . . . . 16891 HEM HBD1 . HBD1 . . H . . N 0 . . . . . . . . . . 19.020 . 31.519 . 3.848 . . . . . . 16891 HEM HBD2 . HBD2 . . H . . N 0 . . . . . . . . . . 19.253 . 31.198 . 2.195 . . . . . . 16891 HEM HHA . HHA . . H . . N 0 . . . . . . . . . . 16.394 . 32.049 . 5.145 . . . . . . 16891 HEM HHB . HHB . . H . . N 0 . . . . . . . . . . 13.546 . 28.024 . 9.176 . . . . . . 16891 HEM HHC . HHC . . H . . N 0 . . . . . . . . . . 12.798 . 23.815 . 4.415 . . . . . . 16891 HEM HHD . HHD . . H . . N 0 . . . . . . . . . . 15.630 . 27.897 . 0.424 . . . . . . 16891 HEM HMA1 . HMA1 . . H . . N 0 . . . . . . . . . . 14.029 . 29.682 . 10.533 . . . . . . 16891 HEM HMA2 . HMA2 . . H . . N 0 . . . . . . . . . . 15.451 . 30.723 . 10.289 . . . . . . 16891 HEM HMA3 . HMA3 . . H . . N 0 . . . . . . . . . . 13.854 . 31.347 . 9.931 . . . . . . 16891 HEM HMB1 . HMB1 . . H . . N 0 . . . . . . . . . . 11.874 . 24.656 . 9.790 . . . . . . 16891 HEM HMB2 . HMB2 . . H . . N 0 . . . . . . . . . . 13.265 . 25.776 . 9.988 . . . . . . 16891 HEM HMB3 . HMB3 . . H . . N 0 . . . . . . . . . . 11.705 . 26.434 . 9.595 . . . . . . 16891 HEM HMC1 . HMC1 . . H . . N 0 . . . . . . . . . . 13.853 . 22.639 . 0.954 . . . . . . 16891 HEM HMC2 . HMC2 . . H . . N 0 . . . . . . . . . . 14.180 . 22.603 . 2.715 . . . . . . 16891 HEM HMC3 . HMC3 . . H . . N 0 . . . . . . . . . . 12.603 . 23.091 . 2.155 . . . . . . 16891 HEM HMD1 . HMD1 . . H . . N 0 . . . . . . . . . . 17.405 . 31.183 . -0.237 . . . . . . 16891 HEM HMD2 . HMD2 . . H . . N 0 . . . . . . . . . . 17.530 . 29.422 . 0.030 . . . . . . 16891 HEM HMD3 . HMD3 . . H . . N 0 . . . . . . . . . . 16.001 . 30.102 . -0.468 . . . . . . 16891 HEM NA . NA . . N . . N 0 . . . . . . . . . . 14.784 . 29.263 . 6.257 . . . . . . 16891 HEM NB . NB . . N . . N 0 . . . . . . . . . . 13.664 . 26.679 . 6.009 . . . . . . 16891 HEM NC . NC . . N . . N 0 . . . . . . . . . . 14.311 . 26.644 . 3.267 . . . . . . 16891 HEM ND . ND . . N . . N 0 . . . . . . . . . . 15.389 . 29.280 . 3.475 . . . . . . 16891 HEM O1A . O1A . . O . . N 0 . . . . . . . . . . 12.400 . 33.104 . 6.842 . . . . . . 16891 HEM O1D . O1D . . O . . N 0 . . . . . . . . . . 20.186 . 33.643 . 1.646 . . . . . . 16891 HEM O2A . O2A . . O . . N 0 . . . . . . . . . . 14.050 . 33.975 . 5.683 . . . . . . 16891 HEM O2D . O2D . . O . . N 0 . . . . . . . . . . 20.149 . 33.749 . 3.830 . . . . . . 16891 HEM 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 . . . . 16891 HEM 2 . SING FE NB . . . . 16891 HEM 3 . SING FE NC . . . . 16891 HEM 4 . SING FE ND . . . . 16891 HEM 5 . DOUB CHA C1A . . . . 16891 HEM 6 . SING CHA C4D . . . . 16891 HEM 7 . SING CHA HHA . . . . 16891 HEM 8 . DOUB CHB C4A . . . . 16891 HEM 9 . SING CHB C1B . . . . 16891 HEM 10 . SING CHB HHB . . . . 16891 HEM 11 . DOUB CHC C4B . . . . 16891 HEM 12 . SING CHC C1C . . . . 16891 HEM 13 . SING CHC HHC . . . . 16891 HEM 14 . SING CHD C4C . . . . 16891 HEM 15 . DOUB CHD C1D . . . . 16891 HEM 16 . SING CHD HHD . . . . 16891 HEM 17 . SING NA C1A . . . . 16891 HEM 18 . SING NA C4A . . . . 16891 HEM 19 . SING C1A C2A . . . . 16891 HEM 20 . DOUB C2A C3A . . . . 16891 HEM 21 . SING C2A CAA . . . . 16891 HEM 22 . SING C3A C4A . . . . 16891 HEM 23 . SING C3A CMA . . . . 16891 HEM 24 . SING CMA HMA1 . . . . 16891 HEM 25 . SING CMA HMA2 . . . . 16891 HEM 26 . SING CMA HMA3 . . . . 16891 HEM 27 . SING CAA CBA . . . . 16891 HEM 28 . SING CAA HAA1 . . . . 16891 HEM 29 . SING CAA HAA2 . . . . 16891 HEM 30 . SING CBA CGA . . . . 16891 HEM 31 . SING CBA HBA1 . . . . 16891 HEM 32 . SING CBA HBA2 . . . . 16891 HEM 33 . DOUB CGA O1A . . . . 16891 HEM 34 . SING CGA O2A . . . . 16891 HEM 35 . SING O2A H2A . . . . 16891 HEM 36 . DOUB NB C1B . . . . 16891 HEM 37 . SING NB C4B . . . . 16891 HEM 38 . SING C1B C2B . . . . 16891 HEM 39 . DOUB C2B C3B . . . . 16891 HEM 40 . SING C2B CMB . . . . 16891 HEM 41 . SING C3B C4B . . . . 16891 HEM 42 . SING C3B CAB . . . . 16891 HEM 43 . SING CMB HMB1 . . . . 16891 HEM 44 . SING CMB HMB2 . . . . 16891 HEM 45 . SING CMB HMB3 . . . . 16891 HEM 46 . DOUB CAB CBB . . . . 16891 HEM 47 . SING CAB HAB . . . . 16891 HEM 48 . SING CBB HBB1 . . . . 16891 HEM 49 . SING CBB HBB2 . . . . 16891 HEM 50 . SING NC C1C . . . . 16891 HEM 51 . SING NC C4C . . . . 16891 HEM 52 . DOUB C1C C2C . . . . 16891 HEM 53 . SING C2C C3C . . . . 16891 HEM 54 . SING C2C CMC . . . . 16891 HEM 55 . DOUB C3C C4C . . . . 16891 HEM 56 . SING C3C CAC . . . . 16891 HEM 57 . SING CMC HMC1 . . . . 16891 HEM 58 . SING CMC HMC2 . . . . 16891 HEM 59 . SING CMC HMC3 . . . . 16891 HEM 60 . DOUB CAC CBC . . . . 16891 HEM 61 . SING CAC HAC . . . . 16891 HEM 62 . SING CBC HBC1 . . . . 16891 HEM 63 . SING CBC HBC2 . . . . 16891 HEM 64 . SING ND C1D . . . . 16891 HEM 65 . DOUB ND C4D . . . . 16891 HEM 66 . SING C1D C2D . . . . 16891 HEM 67 . DOUB C2D C3D . . . . 16891 HEM 68 . SING C2D CMD . . . . 16891 HEM 69 . SING C3D C4D . . . . 16891 HEM 70 . SING C3D CAD . . . . 16891 HEM 71 . SING CMD HMD1 . . . . 16891 HEM 72 . SING CMD HMD2 . . . . 16891 HEM 73 . SING CMD HMD3 . . . . 16891 HEM 74 . SING CAD CBD . . . . 16891 HEM 75 . SING CAD HAD1 . . . . 16891 HEM 76 . SING CAD HAD2 . . . . 16891 HEM 77 . SING CBD CGD . . . . 16891 HEM 78 . SING CBD HBD1 . . . . 16891 HEM 79 . SING CBD HBD2 . . . . 16891 HEM 80 . DOUB CGD O1D . . . . 16891 HEM 81 . SING CGD O2D . . . . 16891 HEM 82 . SING O2D H2D . . . . 16891 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16891 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HBA1 '[U-98% 13C; U-98% 15N]' . . 1 $HBA1 . . . 0.6 0.9 mM . . . . 16891 1 2 haem 'natural abundance' . . 2 $HEM . . . 0.6 0.9 mM . . . . 16891 1 3 DSS 'natural abundance' . . . . . . 40 . . uM . . . . 16891 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16891 _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 'ionic strength' 20 . mM 16891 1 pH 7.0 . pH 16891 1 pressure 1 . atm 16891 1 temperature 288 . K 16891 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16891 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16891 1 Goddard . . 16891 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16891 1 collection 16891 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16891 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16891 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Spectrometer_1 Bruker Avance . 600 . . . 16891 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 16891 _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 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16891 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16891 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16891 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16891 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.25144953 . . . . . . . . . 16891 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16891 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 16891 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16891 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '3D HNCA' . . . 16891 1 2 '3D HNCACB' . . . 16891 1 3 '3D CBCA(CO)NH' . . . 16891 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 3 3 SER H H 1 9.827 0.005 . 1 . . . . 3 SER HN . 16891 1 2 . 1 1 3 3 SER N N 15 123.302 0.002 . 1 . . . . 3 SER N . 16891 1 3 . 1 1 5 5 ALA CA C 13 55.191 0.056 . 1 . . . . 5 ALA CA . 16891 1 4 . 1 1 5 5 ALA CB C 13 17.954 0.042 . 1 . . . . 5 ALA CB . 16891 1 5 . 1 1 6 6 ASP H H 1 8.171 0.004 . 1 . . . . 6 ASP HN . 16891 1 6 . 1 1 6 6 ASP CA C 13 57.606 0.012 . 1 . . . . 6 ASP CA . 16891 1 7 . 1 1 6 6 ASP CB C 13 41.801 0.003 . 1 . . . . 6 ASP CB . 16891 1 8 . 1 1 6 6 ASP N N 15 118.241 0.074 . 1 . . . . 6 ASP N . 16891 1 9 . 1 1 7 7 LYS H H 1 8.298 0.002 . 1 . . . . 7 LYS HN . 16891 1 10 . 1 1 7 7 LYS CA C 13 61.353 0.029 . 1 . . . . 7 LYS CA . 16891 1 11 . 1 1 7 7 LYS CB C 13 32.187 0.010 . 1 . . . . 7 LYS CB . 16891 1 12 . 1 1 7 7 LYS N N 15 119.122 0.077 . 1 . . . . 7 LYS N . 16891 1 13 . 1 1 8 8 THR H H 1 8.210 0.003 . 1 . . . . 8 THR HN . 16891 1 14 . 1 1 8 8 THR CA C 13 66.839 0.052 . 1 . . . . 8 THR CA . 16891 1 15 . 1 1 8 8 THR CB C 13 68.586 0.021 . 1 . . . . 8 THR CB . 16891 1 16 . 1 1 8 8 THR N N 15 116.390 0.013 . 1 . . . . 8 THR N . 16891 1 17 . 1 1 9 9 ASN H H 1 8.366 0.011 . 1 . . . . 9 ASN HN . 16891 1 18 . 1 1 9 9 ASN CA C 13 55.587 0.099 . 1 . . . . 9 ASN CA . 16891 1 19 . 1 1 9 9 ASN CB C 13 38.187 0.107 . 1 . . . . 9 ASN CB . 16891 1 20 . 1 1 9 9 ASN N N 15 121.256 0.080 . 1 . . . . 9 ASN N . 16891 1 21 . 1 1 10 10 VAL H H 1 8.667 0.009 . 1 . . . . 10 VAL HN . 16891 1 22 . 1 1 10 10 VAL CA C 13 67.013 0.069 . 1 . . . . 10 VAL CA . 16891 1 23 . 1 1 10 10 VAL CB C 13 31.514 0.000 . 1 . . . . 10 VAL CB . 16891 1 24 . 1 1 10 10 VAL N N 15 120.481 0.079 . 1 . . . . 10 VAL N . 16891 1 25 . 1 1 11 11 LYS H H 1 8.125 0.005 . 1 . . . . 11 LYS HN . 16891 1 26 . 1 1 11 11 LYS CA C 13 60.302 0.070 . 1 . . . . 11 LYS CA . 16891 1 27 . 1 1 11 11 LYS CB C 13 32.484 0.111 . 1 . . . . 11 LYS CB . 16891 1 28 . 1 1 11 11 LYS N N 15 118.291 0.050 . 1 . . . . 11 LYS N . 16891 1 29 . 1 1 12 12 ALA H H 1 8.253 0.003 . 1 . . . . 12 ALA HN . 16891 1 30 . 1 1 12 12 ALA CA C 13 54.804 0.059 . 1 . . . . 12 ALA CA . 16891 1 31 . 1 1 12 12 ALA CB C 13 18.133 0.029 . 1 . . . . 12 ALA CB . 16891 1 32 . 1 1 12 12 ALA N N 15 121.722 0.026 . 1 . . . . 12 ALA N . 16891 1 33 . 1 1 13 13 ALA H H 1 8.395 0.002 . 1 . . . . 13 ALA HN . 16891 1 34 . 1 1 13 13 ALA CA C 13 55.367 0.021 . 1 . . . . 13 ALA CA . 16891 1 35 . 1 1 13 13 ALA CB C 13 18.495 0.035 . 1 . . . . 13 ALA CB . 16891 1 36 . 1 1 13 13 ALA N N 15 121.184 0.019 . 1 . . . . 13 ALA N . 16891 1 37 . 1 1 14 14 TRP H H 1 9.165 0.004 . 1 . . . . 14 TRP HN . 16891 1 38 . 1 1 14 14 TRP CA C 13 60.111 0.037 . 1 . . . . 14 TRP CA . 16891 1 39 . 1 1 14 14 TRP CB C 13 29.153 0.022 . 1 . . . . 14 TRP CB . 16891 1 40 . 1 1 14 14 TRP N N 15 118.095 0.035 . 1 . . . . 14 TRP N . 16891 1 41 . 1 1 15 15 GLY H H 1 8.091 0.005 . 1 . . . . 15 GLY HN . 16891 1 42 . 1 1 15 15 GLY CA C 13 46.807 0.067 . 1 . . . . 15 GLY CA . 16891 1 43 . 1 1 15 15 GLY N N 15 105.711 0.039 . 1 . . . . 15 GLY N . 16891 1 44 . 1 1 16 16 LYS H H 1 7.416 0.015 . 1 . . . . 16 LYS HN . 16891 1 45 . 1 1 16 16 LYS CA C 13 57.225 0.062 . 1 . . . . 16 LYS CA . 16891 1 46 . 1 1 16 16 LYS CB C 13 32.033 0.044 . 1 . . . . 16 LYS CB . 16891 1 47 . 1 1 16 16 LYS N N 15 120.302 0.031 . 1 . . . . 16 LYS N . 16891 1 48 . 1 1 17 17 VAL H H 1 7.697 0.010 . 1 . . . . 17 VAL HN . 16891 1 49 . 1 1 17 17 VAL CA C 13 66.247 0.056 . 1 . . . . 17 VAL CA . 16891 1 50 . 1 1 17 17 VAL CB C 13 31.006 0.099 . 1 . . . . 17 VAL CB . 16891 1 51 . 1 1 17 17 VAL N N 15 121.010 0.127 . 1 . . . . 17 VAL N . 16891 1 52 . 1 1 18 18 GLY H H 1 7.364 0.003 . 1 . . . . 18 GLY HN . 16891 1 53 . 1 1 18 18 GLY CA C 13 46.999 0.080 . 1 . . . . 18 GLY CA . 16891 1 54 . 1 1 18 18 GLY N N 15 103.219 0.036 . 1 . . . . 18 GLY N . 16891 1 55 . 1 1 19 19 ALA H H 1 8.861 0.000 . 1 . . . . 19 ALA HN . 16891 1 56 . 1 1 19 19 ALA CA C 13 53.191 0.060 . 1 . . . . 19 ALA CA . 16891 1 57 . 1 1 19 19 ALA CB C 13 18.277 0.070 . 1 . . . . 19 ALA CB . 16891 1 58 . 1 1 19 19 ALA N N 15 127.704 0.000 . 1 . . . . 19 ALA N . 16891 1 59 . 1 1 20 20 HIS H H 1 7.788 0.003 . 1 . . . . 20 HIS HN . 16891 1 60 . 1 1 20 20 HIS CA C 13 55.622 0.083 . 1 . . . . 20 HIS CA . 16891 1 61 . 1 1 20 20 HIS CB C 13 28.776 0.045 . 1 . . . . 20 HIS CB . 16891 1 62 . 1 1 20 20 HIS N N 15 114.680 0.078 . 1 . . . . 20 HIS N . 16891 1 63 . 1 1 21 21 ALA H H 1 7.099 0.004 . 1 . . . . 21 ALA HN . 16891 1 64 . 1 1 21 21 ALA CA C 13 56.512 0.067 . 1 . . . . 21 ALA CA . 16891 1 65 . 1 1 21 21 ALA CB C 13 18.474 0.031 . 1 . . . . 21 ALA CB . 16891 1 66 . 1 1 21 21 ALA N N 15 121.810 0.041 . 1 . . . . 21 ALA N . 16891 1 67 . 1 1 22 22 GLY H H 1 8.561 0.003 . 1 . . . . 22 GLY HN . 16891 1 68 . 1 1 22 22 GLY CA C 13 47.477 0.054 . 1 . . . . 22 GLY CA . 16891 1 69 . 1 1 22 22 GLY N N 15 104.867 0.025 . 1 . . . . 22 GLY N . 16891 1 70 . 1 1 23 23 GLU H H 1 7.841 0.006 . 1 . . . . 23 GLU HN . 16891 1 71 . 1 1 23 23 GLU CA C 13 58.936 0.119 . 1 . . . . 23 GLU CA . 16891 1 72 . 1 1 23 23 GLU CB C 13 28.877 0.000 . 1 . . . . 23 GLU CB . 16891 1 73 . 1 1 23 23 GLU N N 15 124.591 0.037 . 1 . . . . 23 GLU N . 16891 1 74 . 1 1 24 24 TYR H H 1 8.004 0.004 . 1 . . . . 24 TYR HN . 16891 1 75 . 1 1 24 24 TYR CA C 13 56.844 0.046 . 1 . . . . 24 TYR CA . 16891 1 76 . 1 1 24 24 TYR CB C 13 34.796 0.000 . 1 . . . . 24 TYR CB . 16891 1 77 . 1 1 24 24 TYR N N 15 120.706 0.039 . 1 . . . . 24 TYR N . 16891 1 78 . 1 1 25 25 GLY H H 1 8.904 0.004 . 1 . . . . 25 GLY HN . 16891 1 79 . 1 1 25 25 GLY CA C 13 46.729 0.049 . 1 . . . . 25 GLY CA . 16891 1 80 . 1 1 25 25 GLY N N 15 108.152 0.040 . 1 . . . . 25 GLY N . 16891 1 81 . 1 1 26 26 ALA H H 1 7.819 0.003 . 1 . . . . 26 ALA HN . 16891 1 82 . 1 1 26 26 ALA CA C 13 55.021 0.023 . 1 . . . . 26 ALA CA . 16891 1 83 . 1 1 26 26 ALA CB C 13 19.192 0.063 . 1 . . . . 26 ALA CB . 16891 1 84 . 1 1 26 26 ALA N N 15 121.786 0.042 . 1 . . . . 26 ALA N . 16891 1 85 . 1 1 27 27 GLU H H 1 7.928 0.009 . 1 . . . . 27 GLU HN . 16891 1 86 . 1 1 27 27 GLU CA C 13 59.069 0.097 . 1 . . . . 27 GLU CA . 16891 1 87 . 1 1 27 27 GLU N N 15 118.972 0.069 . 1 . . . . 27 GLU N . 16891 1 88 . 1 1 28 28 ALA H H 1 8.351 0.007 . 1 . . . . 28 ALA HN . 16891 1 89 . 1 1 28 28 ALA CA C 13 55.658 0.000 . 1 . . . . 28 ALA CA . 16891 1 90 . 1 1 28 28 ALA CB C 13 17.950 0.038 . 1 . . . . 28 ALA CB . 16891 1 91 . 1 1 28 28 ALA N N 15 121.441 0.099 . 1 . . . . 28 ALA N . 16891 1 92 . 1 1 29 29 LEU H H 1 7.336 0.014 . 1 . . . . 29 LEU HN . 16891 1 93 . 1 1 29 29 LEU CA C 13 57.481 0.000 . 1 . . . . 29 LEU CA . 16891 1 94 . 1 1 29 29 LEU N N 15 116.668 0.106 . 1 . . . . 29 LEU N . 16891 1 95 . 1 1 31 31 ARG H H 1 8.348 0.000 . 1 . . . . 31 ARG HN . 16891 1 96 . 1 1 31 31 ARG CA C 13 59.094 0.000 . 1 . . . . 31 ARG CA . 16891 1 97 . 1 1 31 31 ARG N N 15 118.838 0.000 . 1 . . . . 31 ARG N . 16891 1 98 . 1 1 33 33 PHE H H 1 8.142 0.006 . 1 . . . . 33 PHE HN . 16891 1 99 . 1 1 33 33 PHE CA C 13 58.407 0.069 . 1 . . . . 33 PHE CA . 16891 1 100 . 1 1 33 33 PHE CB C 13 38.001 0.064 . 1 . . . . 33 PHE CB . 16891 1 101 . 1 1 33 33 PHE N N 15 117.569 0.046 . 1 . . . . 33 PHE N . 16891 1 102 . 1 1 34 34 LEU H H 1 7.648 0.005 . 1 . . . . 34 LEU HN . 16891 1 103 . 1 1 34 34 LEU CA C 13 57.019 0.010 . 1 . . . . 34 LEU CA . 16891 1 104 . 1 1 34 34 LEU CB C 13 43.224 0.047 . 1 . . . . 34 LEU CB . 16891 1 105 . 1 1 34 34 LEU N N 15 116.124 0.048 . 1 . . . . 34 LEU N . 16891 1 106 . 1 1 35 35 SER H H 1 8.427 0.013 . 1 . . . . 35 SER HN . 16891 1 107 . 1 1 35 35 SER CA C 13 61.600 0.000 . 1 . . . . 35 SER CA . 16891 1 108 . 1 1 35 35 SER N N 15 113.637 0.085 . 1 . . . . 35 SER N . 16891 1 109 . 1 1 37 37 PRO CA C 13 65.235 0.000 . 1 . . . . 37 PRO CA . 16891 1 110 . 1 1 37 37 PRO CB C 13 32.201 0.000 . 1 . . . . 37 PRO CB . 16891 1 111 . 1 1 38 38 THR H H 1 8.464 0.017 . 1 . . . . 38 THR HN . 16891 1 112 . 1 1 38 38 THR CA C 13 65.592 0.107 . 1 . . . . 38 THR CA . 16891 1 113 . 1 1 38 38 THR CB C 13 68.005 0.047 . 1 . . . . 38 THR CB . 16891 1 114 . 1 1 38 38 THR N N 15 113.478 0.075 . 1 . . . . 38 THR N . 16891 1 115 . 1 1 39 39 THR H H 1 8.908 0.005 . 1 . . . . 39 THR HN . 16891 1 116 . 1 1 39 39 THR CA C 13 66.546 0.048 . 1 . . . . 39 THR CA . 16891 1 117 . 1 1 39 39 THR CB C 13 70.701 0.081 . 1 . . . . 39 THR CB . 16891 1 118 . 1 1 39 39 THR N N 15 114.840 0.065 . 1 . . . . 39 THR N . 16891 1 119 . 1 1 40 40 LYS H H 1 7.863 0.007 . 1 . . . . 40 LYS HN . 16891 1 120 . 1 1 40 40 LYS CA C 13 59.575 0.035 . 1 . . . . 40 LYS CA . 16891 1 121 . 1 1 40 40 LYS CB C 13 32.248 0.097 . 1 . . . . 40 LYS CB . 16891 1 122 . 1 1 40 40 LYS N N 15 118.016 0.116 . 1 . . . . 40 LYS N . 16891 1 123 . 1 1 41 41 THR H H 1 7.963 0.004 . 1 . . . . 41 THR HN . 16891 1 124 . 1 1 41 41 THR CA C 13 64.928 0.075 . 1 . . . . 41 THR CA . 16891 1 125 . 1 1 41 41 THR CB C 13 69.066 0.082 . 1 . . . . 41 THR CB . 16891 1 126 . 1 1 41 41 THR N N 15 111.697 0.047 . 1 . . . . 41 THR N . 16891 1 127 . 1 1 42 42 TYR H H 1 7.473 0.004 . 1 . . . . 42 TYR HN . 16891 1 128 . 1 1 42 42 TYR CA C 13 60.725 0.071 . 1 . . . . 42 TYR CA . 16891 1 129 . 1 1 42 42 TYR CB C 13 39.406 0.028 . 1 . . . . 42 TYR CB . 16891 1 130 . 1 1 42 42 TYR N N 15 116.588 0.091 . 1 . . . . 42 TYR N . 16891 1 131 . 1 1 43 43 PHE H H 1 7.870 0.009 . 1 . . . . 43 PHE HN . 16891 1 132 . 1 1 43 43 PHE CA C 13 55.145 0.000 . 1 . . . . 43 PHE CA . 16891 1 133 . 1 1 43 43 PHE CB C 13 40.025 0.000 . 1 . . . . 43 PHE CB . 16891 1 134 . 1 1 43 43 PHE N N 15 116.924 0.071 . 1 . . . . 43 PHE N . 16891 1 135 . 1 1 44 44 PRO CA C 13 65.281 0.000 . 1 . . . . 44 PRO CA . 16891 1 136 . 1 1 44 44 PRO CB C 13 31.464 0.000 . 1 . . . . 44 PRO CB . 16891 1 137 . 1 1 45 45 HIS H H 1 9.589 0.006 . 1 . . . . 45 HIS HN . 16891 1 138 . 1 1 45 45 HIS CA C 13 55.137 0.054 . 1 . . . . 45 HIS CA . 16891 1 139 . 1 1 45 45 HIS CB C 13 29.602 0.001 . 1 . . . . 45 HIS CB . 16891 1 140 . 1 1 45 45 HIS N N 15 116.616 0.040 . 1 . . . . 45 HIS N . 16891 1 141 . 1 1 46 46 PHE H H 1 7.555 0.005 . 1 . . . . 46 PHE HN . 16891 1 142 . 1 1 46 46 PHE CA C 13 56.010 0.005 . 1 . . . . 46 PHE CA . 16891 1 143 . 1 1 46 46 PHE CB C 13 40.226 0.067 . 1 . . . . 46 PHE CB . 16891 1 144 . 1 1 46 46 PHE N N 15 122.747 0.024 . 1 . . . . 46 PHE N . 16891 1 145 . 1 1 47 47 ASP H H 1 7.991 0.006 . 1 . . . . 47 ASP HN . 16891 1 146 . 1 1 47 47 ASP CA C 13 53.359 0.023 . 1 . . . . 47 ASP CA . 16891 1 147 . 1 1 47 47 ASP CB C 13 39.853 0.000 . 1 . . . . 47 ASP CB . 16891 1 148 . 1 1 47 47 ASP N N 15 119.107 0.063 . 1 . . . . 47 ASP N . 16891 1 149 . 1 1 48 48 LEU H H 1 8.665 0.016 . 1 . . . . 48 LEU HN . 16891 1 150 . 1 1 48 48 LEU CA C 13 53.292 0.080 . 1 . . . . 48 LEU CA . 16891 1 151 . 1 1 48 48 LEU CB C 13 40.297 0.053 . 1 . . . . 48 LEU CB . 16891 1 152 . 1 1 48 48 LEU N N 15 128.063 0.037 . 1 . . . . 48 LEU N . 16891 1 153 . 1 1 49 49 SER H H 1 8.291 0.003 . 1 . . . . 49 SER HN . 16891 1 154 . 1 1 49 49 SER CA C 13 59.093 0.033 . 1 . . . . 49 SER CA . 16891 1 155 . 1 1 49 49 SER CB C 13 63.933 0.063 . 1 . . . . 49 SER CB . 16891 1 156 . 1 1 49 49 SER N N 15 117.767 0.028 . 1 . . . . 49 SER N . 16891 1 157 . 1 1 50 50 HIS H H 1 8.809 0.003 . 1 . . . . 50 HIS HN . 16891 1 158 . 1 1 50 50 HIS CA C 13 57.719 0.085 . 1 . . . . 50 HIS CA . 16891 1 159 . 1 1 50 50 HIS CB C 13 28.736 0.050 . 1 . . . . 50 HIS CB . 16891 1 160 . 1 1 50 50 HIS N N 15 122.037 0.082 . 1 . . . . 50 HIS N . 16891 1 161 . 1 1 51 51 GLY H H 1 9.566 0.010 . 1 . . . . 51 GLY HN . 16891 1 162 . 1 1 51 51 GLY CA C 13 45.201 0.072 . 1 . . . . 51 GLY CA . 16891 1 163 . 1 1 51 51 GLY N N 15 117.672 0.078 . 1 . . . . 51 GLY N . 16891 1 164 . 1 1 52 52 SER H H 1 7.538 0.016 . 1 . . . . 52 SER HN . 16891 1 165 . 1 1 52 52 SER CA C 13 57.072 0.022 . 1 . . . . 52 SER CA . 16891 1 166 . 1 1 52 52 SER CB C 13 64.887 0.097 . 1 . . . . 52 SER CB . 16891 1 167 . 1 1 52 52 SER N N 15 114.606 0.018 . 1 . . . . 52 SER N . 16891 1 168 . 1 1 53 53 ALA H H 1 9.192 0.005 . 1 . . . . 53 ALA HN . 16891 1 169 . 1 1 53 53 ALA CA C 13 54.708 0.059 . 1 . . . . 53 ALA CA . 16891 1 170 . 1 1 53 53 ALA CB C 13 18.111 0.011 . 1 . . . . 53 ALA CB . 16891 1 171 . 1 1 53 53 ALA N N 15 131.605 0.036 . 1 . . . . 53 ALA N . 16891 1 172 . 1 1 54 54 GLN H H 1 8.448 0.007 . 1 . . . . 54 GLN HN . 16891 1 173 . 1 1 54 54 GLN CA C 13 58.863 0.055 . 1 . . . . 54 GLN CA . 16891 1 174 . 1 1 54 54 GLN CB C 13 28.482 0.045 . 1 . . . . 54 GLN CB . 16891 1 175 . 1 1 54 54 GLN N N 15 120.715 0.048 . 1 . . . . 54 GLN N . 16891 1 176 . 1 1 55 55 VAL H H 1 7.630 0.005 . 1 . . . . 55 VAL HN . 16891 1 177 . 1 1 55 55 VAL CA C 13 67.283 0.044 . 1 . . . . 55 VAL CA . 16891 1 178 . 1 1 55 55 VAL CB C 13 31.460 0.071 . 1 . . . . 55 VAL CB . 16891 1 179 . 1 1 55 55 VAL N N 15 122.019 0.055 . 1 . . . . 55 VAL N . 16891 1 180 . 1 1 56 56 LYS H H 1 7.830 0.003 . 1 . . . . 56 LYS HN . 16891 1 181 . 1 1 56 56 LYS CA C 13 59.907 0.037 . 1 . . . . 56 LYS CA . 16891 1 182 . 1 1 56 56 LYS CB C 13 32.021 0.028 . 1 . . . . 56 LYS CB . 16891 1 183 . 1 1 56 56 LYS N N 15 120.387 0.079 . 1 . . . . 56 LYS N . 16891 1 184 . 1 1 57 57 GLY H H 1 8.332 0.007 . 1 . . . . 57 GLY HN . 16891 1 185 . 1 1 57 57 GLY CA C 13 46.742 0.066 . 1 . . . . 57 GLY CA . 16891 1 186 . 1 1 57 57 GLY N N 15 106.194 0.025 . 1 . . . . 57 GLY N . 16891 1 187 . 1 1 58 58 HIS H H 1 8.198 0.008 . 1 . . . . 58 HIS HN . 16891 1 188 . 1 1 58 58 HIS CA C 13 60.075 0.039 . 1 . . . . 58 HIS CA . 16891 1 189 . 1 1 58 58 HIS CB C 13 31.090 0.020 . 1 . . . . 58 HIS CB . 16891 1 190 . 1 1 58 58 HIS N N 15 124.790 0.024 . 1 . . . . 58 HIS N . 16891 1 191 . 1 1 59 59 GLY H H 1 8.613 0.005 . 1 . . . . 59 GLY HN . 16891 1 192 . 1 1 59 59 GLY CA C 13 46.475 0.018 . 1 . . . . 59 GLY CA . 16891 1 193 . 1 1 59 59 GLY N N 15 105.668 0.022 . 1 . . . . 59 GLY N . 16891 1 194 . 1 1 60 60 LYS H H 1 7.091 0.004 . 1 . . . . 60 LYS HN . 16891 1 195 . 1 1 60 60 LYS CA C 13 59.443 0.010 . 1 . . . . 60 LYS CA . 16891 1 196 . 1 1 60 60 LYS CB C 13 32.041 0.045 . 1 . . . . 60 LYS CB . 16891 1 197 . 1 1 60 60 LYS N N 15 120.058 0.051 . 1 . . . . 60 LYS N . 16891 1 198 . 1 1 61 61 LYS H H 1 7.028 0.003 . 1 . . . . 61 LYS HN . 16891 1 199 . 1 1 61 61 LYS CA C 13 60.280 0.078 . 1 . . . . 61 LYS CA . 16891 1 200 . 1 1 61 61 LYS CB C 13 31.849 0.042 . 1 . . . . 61 LYS CB . 16891 1 201 . 1 1 61 61 LYS N N 15 118.502 0.029 . 1 . . . . 61 LYS N . 16891 1 202 . 1 1 62 62 VAL H H 1 7.764 0.005 . 1 . . . . 62 VAL HN . 16891 1 203 . 1 1 62 62 VAL CA C 13 66.892 0.029 . 1 . . . . 62 VAL CA . 16891 1 204 . 1 1 62 62 VAL CB C 13 31.239 0.005 . 1 . . . . 62 VAL CB . 16891 1 205 . 1 1 62 62 VAL N N 15 120.268 0.085 . 1 . . . . 62 VAL N . 16891 1 206 . 1 1 63 63 ALA H H 1 8.190 0.003 . 1 . . . . 63 ALA HN . 16891 1 207 . 1 1 63 63 ALA CA C 13 56.013 0.051 . 1 . . . . 63 ALA CA . 16891 1 208 . 1 1 63 63 ALA CB C 13 19.217 0.006 . 1 . . . . 63 ALA CB . 16891 1 209 . 1 1 63 63 ALA N N 15 121.079 0.046 . 1 . . . . 63 ALA N . 16891 1 210 . 1 1 64 64 ASP H H 1 9.014 0.004 . 1 . . . . 64 ASP HN . 16891 1 211 . 1 1 64 64 ASP CA C 13 57.583 0.006 . 1 . . . . 64 ASP CA . 16891 1 212 . 1 1 64 64 ASP CB C 13 39.735 0.021 . 1 . . . . 64 ASP CB . 16891 1 213 . 1 1 64 64 ASP N N 15 119.686 0.042 . 1 . . . . 64 ASP N . 16891 1 214 . 1 1 65 65 ALA H H 1 8.373 0.002 . 1 . . . . 65 ALA HN . 16891 1 215 . 1 1 65 65 ALA CA C 13 55.455 0.070 . 1 . . . . 65 ALA CA . 16891 1 216 . 1 1 65 65 ALA CB C 13 19.903 0.008 . 1 . . . . 65 ALA CB . 16891 1 217 . 1 1 65 65 ALA N N 15 124.721 0.039 . 1 . . . . 65 ALA N . 16891 1 218 . 1 1 66 66 LEU H H 1 8.544 0.007 . 1 . . . . 66 LEU HN . 16891 1 219 . 1 1 66 66 LEU CA C 13 58.120 0.030 . 1 . . . . 66 LEU CA . 16891 1 220 . 1 1 66 66 LEU CB C 13 41.535 0.006 . 1 . . . . 66 LEU CB . 16891 1 221 . 1 1 66 66 LEU N N 15 119.496 0.033 . 1 . . . . 66 LEU N . 16891 1 222 . 1 1 67 67 THR H H 1 9.253 0.002 . 1 . . . . 67 THR HN . 16891 1 223 . 1 1 67 67 THR CA C 13 67.042 0.056 . 1 . . . . 67 THR CA . 16891 1 224 . 1 1 67 67 THR CB C 13 68.672 0.074 . 1 . . . . 67 THR CB . 16891 1 225 . 1 1 67 67 THR N N 15 118.443 0.065 . 1 . . . . 67 THR N . 16891 1 226 . 1 1 68 68 ASN H H 1 8.155 0.005 . 1 . . . . 68 ASN HN . 16891 1 227 . 1 1 68 68 ASN CA C 13 56.434 0.049 . 1 . . . . 68 ASN CA . 16891 1 228 . 1 1 68 68 ASN CB C 13 38.692 0.061 . 1 . . . . 68 ASN CB . 16891 1 229 . 1 1 68 68 ASN N N 15 121.254 0.084 . 1 . . . . 68 ASN N . 16891 1 230 . 1 1 69 69 ALA H H 1 8.585 0.006 . 1 . . . . 69 ALA HN . 16891 1 231 . 1 1 69 69 ALA CA C 13 56.175 0.035 . 1 . . . . 69 ALA CA . 16891 1 232 . 1 1 69 69 ALA CB C 13 18.036 0.078 . 1 . . . . 69 ALA CB . 16891 1 233 . 1 1 69 69 ALA N N 15 123.460 0.029 . 1 . . . . 69 ALA N . 16891 1 234 . 1 1 70 70 VAL H H 1 8.317 0.007 . 1 . . . . 70 VAL HN . 16891 1 235 . 1 1 70 70 VAL CA C 13 67.060 0.068 . 1 . . . . 70 VAL CA . 16891 1 236 . 1 1 70 70 VAL CB C 13 31.759 0.000 . 1 . . . . 70 VAL CB . 16891 1 237 . 1 1 70 70 VAL N N 15 117.092 0.037 . 1 . . . . 70 VAL N . 16891 1 238 . 1 1 71 71 ALA H H 1 7.732 0.005 . 1 . . . . 71 ALA HN . 16891 1 239 . 1 1 71 71 ALA CA C 13 54.112 0.003 . 1 . . . . 71 ALA CA . 16891 1 240 . 1 1 71 71 ALA CB C 13 18.060 0.044 . 1 . . . . 71 ALA CB . 16891 1 241 . 1 1 71 71 ALA N N 15 120.181 0.038 . 1 . . . . 71 ALA N . 16891 1 242 . 1 1 72 72 HIS H H 1 7.728 0.003 . 1 . . . . 72 HIS HN . 16891 1 243 . 1 1 72 72 HIS CA C 13 54.836 0.052 . 1 . . . . 72 HIS CA . 16891 1 244 . 1 1 72 72 HIS CB C 13 28.326 0.037 . 1 . . . . 72 HIS CB . 16891 1 245 . 1 1 72 72 HIS N N 15 115.998 0.045 . 1 . . . . 72 HIS N . 16891 1 246 . 1 1 73 73 VAL H H 1 6.733 0.006 . 1 . . . . 73 VAL HN . 16891 1 247 . 1 1 73 73 VAL CA C 13 65.262 0.045 . 1 . . . . 73 VAL CA . 16891 1 248 . 1 1 73 73 VAL CB C 13 31.915 0.027 . 1 . . . . 73 VAL CB . 16891 1 249 . 1 1 73 73 VAL N N 15 119.706 0.035 . 1 . . . . 73 VAL N . 16891 1 250 . 1 1 74 74 ASP H H 1 8.350 0.004 . 1 . . . . 74 ASP HN . 16891 1 251 . 1 1 74 74 ASP CA C 13 55.195 0.004 . 1 . . . . 74 ASP CA . 16891 1 252 . 1 1 74 74 ASP CB C 13 41.159 0.050 . 1 . . . . 74 ASP CB . 16891 1 253 . 1 1 74 74 ASP N N 15 119.544 0.057 . 1 . . . . 74 ASP N . 16891 1 254 . 1 1 75 75 ASP H H 1 8.405 0.002 . 1 . . . . 75 ASP HN . 16891 1 255 . 1 1 75 75 ASP CA C 13 52.970 0.055 . 1 . . . . 75 ASP CA . 16891 1 256 . 1 1 75 75 ASP CB C 13 41.354 0.012 . 1 . . . . 75 ASP CB . 16891 1 257 . 1 1 75 75 ASP N N 15 122.583 0.075 . 1 . . . . 75 ASP N . 16891 1 258 . 1 1 76 76 MET H H 1 8.800 0.006 . 1 . . . . 76 MET HN . 16891 1 259 . 1 1 76 76 MET CA C 13 61.941 0.000 . 1 . . . . 76 MET CA . 16891 1 260 . 1 1 76 76 MET CB C 13 32.826 0.000 . 1 . . . . 76 MET CB . 16891 1 261 . 1 1 76 76 MET N N 15 122.121 0.044 . 1 . . . . 76 MET N . 16891 1 262 . 1 1 77 77 PRO CA C 13 66.522 0.037 . 1 . . . . 77 PRO CA . 16891 1 263 . 1 1 77 77 PRO CB C 13 30.730 0.031 . 1 . . . . 77 PRO CB . 16891 1 264 . 1 1 78 78 ASN H H 1 7.410 0.003 . 1 . . . . 78 ASN HN . 16891 1 265 . 1 1 78 78 ASN CA C 13 55.584 0.018 . 1 . . . . 78 ASN CA . 16891 1 266 . 1 1 78 78 ASN CB C 13 38.860 0.038 . 1 . . . . 78 ASN CB . 16891 1 267 . 1 1 78 78 ASN N N 15 112.308 0.034 . 1 . . . . 78 ASN N . 16891 1 268 . 1 1 79 79 ALA H H 1 7.975 0.003 . 1 . . . . 79 ALA HN . 16891 1 269 . 1 1 79 79 ALA CA C 13 54.715 0.047 . 1 . . . . 79 ALA CA . 16891 1 270 . 1 1 79 79 ALA CB C 13 18.402 0.013 . 1 . . . . 79 ALA CB . 16891 1 271 . 1 1 79 79 ALA N N 15 122.171 0.039 . 1 . . . . 79 ALA N . 16891 1 272 . 1 1 80 80 LEU H H 1 8.041 0.003 . 1 . . . . 80 LEU HN . 16891 1 273 . 1 1 80 80 LEU CA C 13 53.713 0.025 . 1 . . . . 80 LEU CA . 16891 1 274 . 1 1 80 80 LEU CB C 13 41.381 0.038 . 1 . . . . 80 LEU CB . 16891 1 275 . 1 1 80 80 LEU N N 15 113.799 0.019 . 1 . . . . 80 LEU N . 16891 1 276 . 1 1 81 81 SER H H 1 7.151 0.004 . 1 . . . . 81 SER HN . 16891 1 277 . 1 1 81 81 SER CA C 13 62.382 0.112 . 1 . . . . 81 SER CA . 16891 1 278 . 1 1 81 81 SER N N 15 116.738 0.070 . 1 . . . . 81 SER N . 16891 1 279 . 1 1 82 82 ALA H H 1 8.553 0.013 . 1 . . . . 82 ALA HN . 16891 1 280 . 1 1 82 82 ALA CA C 13 55.105 0.057 . 1 . . . . 82 ALA CA . 16891 1 281 . 1 1 82 82 ALA CB C 13 17.718 0.083 . 1 . . . . 82 ALA CB . 16891 1 282 . 1 1 82 82 ALA N N 15 123.688 0.055 . 1 . . . . 82 ALA N . 16891 1 283 . 1 1 83 83 LEU H H 1 7.620 0.002 . 1 . . . . 83 LEU HN . 16891 1 284 . 1 1 83 83 LEU CA C 13 56.184 0.024 . 1 . . . . 83 LEU CA . 16891 1 285 . 1 1 83 83 LEU CB C 13 41.847 0.015 . 1 . . . . 83 LEU CB . 16891 1 286 . 1 1 83 83 LEU N N 15 118.588 0.023 . 1 . . . . 83 LEU N . 16891 1 287 . 1 1 84 84 SER H H 1 8.450 0.003 . 1 . . . . 84 SER HN . 16891 1 288 . 1 1 84 84 SER CA C 13 60.934 0.059 . 1 . . . . 84 SER CA . 16891 1 289 . 1 1 84 84 SER CB C 13 61.980 0.012 . 1 . . . . 84 SER CB . 16891 1 290 . 1 1 84 84 SER N N 15 121.228 0.061 . 1 . . . . 84 SER N . 16891 1 291 . 1 1 85 85 ASP H H 1 7.623 0.002 . 1 . . . . 85 ASP HN . 16891 1 292 . 1 1 85 85 ASP CA C 13 57.801 0.046 . 1 . . . . 85 ASP CA . 16891 1 293 . 1 1 85 85 ASP CB C 13 40.697 0.064 . 1 . . . . 85 ASP CB . 16891 1 294 . 1 1 85 85 ASP N N 15 121.693 0.045 . 1 . . . . 85 ASP N . 16891 1 295 . 1 1 86 86 LEU H H 1 7.265 0.004 . 1 . . . . 86 LEU HN . 16891 1 296 . 1 1 86 86 LEU CA C 13 57.648 0.059 . 1 . . . . 86 LEU CA . 16891 1 297 . 1 1 86 86 LEU CB C 13 41.867 0.109 . 1 . . . . 86 LEU CB . 16891 1 298 . 1 1 86 86 LEU N N 15 117.134 0.028 . 1 . . . . 86 LEU N . 16891 1 299 . 1 1 87 87 HIS H H 1 7.132 0.004 . 1 . . . . 87 HIS HN . 16891 1 300 . 1 1 87 87 HIS CA C 13 61.071 0.004 . 1 . . . . 87 HIS CA . 16891 1 301 . 1 1 87 87 HIS CB C 13 27.199 0.016 . 1 . . . . 87 HIS CB . 16891 1 302 . 1 1 87 87 HIS N N 15 112.021 0.080 . 1 . . . . 87 HIS N . 16891 1 303 . 1 1 88 88 ALA H H 1 8.278 0.010 . 1 . . . . 88 ALA HN . 16891 1 304 . 1 1 88 88 ALA CA C 13 53.961 0.017 . 1 . . . . 88 ALA CA . 16891 1 305 . 1 1 88 88 ALA CB C 13 19.138 0.055 . 1 . . . . 88 ALA CB . 16891 1 306 . 1 1 88 88 ALA N N 15 119.848 0.055 . 1 . . . . 88 ALA N . 16891 1 307 . 1 1 89 89 HIS H H 1 7.254 0.007 . 1 . . . . 89 HIS HN . 16891 1 308 . 1 1 89 89 HIS CA C 13 57.255 0.089 . 1 . . . . 89 HIS CA . 16891 1 309 . 1 1 89 89 HIS CB C 13 30.759 0.005 . 1 . . . . 89 HIS CB . 16891 1 310 . 1 1 89 89 HIS N N 15 113.559 0.055 . 1 . . . . 89 HIS N . 16891 1 311 . 1 1 90 90 LYS H H 1 7.511 0.003 . 1 . . . . 90 LYS HN . 16891 1 312 . 1 1 90 90 LYS CA C 13 58.955 0.050 . 1 . . . . 90 LYS CA . 16891 1 313 . 1 1 90 90 LYS CB C 13 32.057 0.019 . 1 . . . . 90 LYS CB . 16891 1 314 . 1 1 90 90 LYS N N 15 118.679 0.056 . 1 . . . . 90 LYS N . 16891 1 315 . 1 1 91 91 LEU H H 1 8.027 0.005 . 1 . . . . 91 LEU HN . 16891 1 316 . 1 1 91 91 LEU CA C 13 55.069 0.030 . 1 . . . . 91 LEU CA . 16891 1 317 . 1 1 91 91 LEU CB C 13 43.752 0.052 . 1 . . . . 91 LEU CB . 16891 1 318 . 1 1 91 91 LEU N N 15 114.807 0.050 . 1 . . . . 91 LEU N . 16891 1 319 . 1 1 92 92 ARG H H 1 6.295 0.008 . 1 . . . . 92 ARG HN . 16891 1 320 . 1 1 92 92 ARG CA C 13 56.499 0.042 . 1 . . . . 92 ARG CA . 16891 1 321 . 1 1 92 92 ARG N N 15 112.319 0.044 . 1 . . . . 92 ARG N . 16891 1 322 . 1 1 93 93 VAL H H 1 7.765 0.003 . 1 . . . . 93 VAL HN . 16891 1 323 . 1 1 93 93 VAL CA C 13 63.231 0.030 . 1 . . . . 93 VAL CA . 16891 1 324 . 1 1 93 93 VAL CB C 13 31.851 0.027 . 1 . . . . 93 VAL CB . 16891 1 325 . 1 1 93 93 VAL N N 15 119.206 0.021 . 1 . . . . 93 VAL N . 16891 1 326 . 1 1 94 94 ASP H H 1 7.582 0.003 . 1 . . . . 94 ASP HN . 16891 1 327 . 1 1 94 94 ASP CA C 13 53.233 0.018 . 1 . . . . 94 ASP CA . 16891 1 328 . 1 1 94 94 ASP CB C 13 41.782 0.000 . 1 . . . . 94 ASP CB . 16891 1 329 . 1 1 94 94 ASP N N 15 128.294 0.026 . 1 . . . . 94 ASP N . 16891 1 330 . 1 1 95 95 PRO CA C 13 65.532 0.000 . 1 . . . . 95 PRO CA . 16891 1 331 . 1 1 95 95 PRO CB C 13 32.904 0.000 . 1 . . . . 95 PRO CB . 16891 1 332 . 1 1 96 96 VAL H H 1 8.918 0.012 . 1 . . . . 96 VAL HN . 16891 1 333 . 1 1 96 96 VAL CA C 13 65.576 0.043 . 1 . . . . 96 VAL CA . 16891 1 334 . 1 1 96 96 VAL CB C 13 31.177 0.000 . 1 . . . . 96 VAL CB . 16891 1 335 . 1 1 96 96 VAL N N 15 119.512 0.059 . 1 . . . . 96 VAL N . 16891 1 336 . 1 1 97 97 ASN H H 1 8.257 0.010 . 1 . . . . 97 ASN HN . 16891 1 337 . 1 1 97 97 ASN CA C 13 56.861 0.031 . 1 . . . . 97 ASN CA . 16891 1 338 . 1 1 97 97 ASN CB C 13 40.707 0.021 . 1 . . . . 97 ASN CB . 16891 1 339 . 1 1 97 97 ASN N N 15 116.457 0.080 . 1 . . . . 97 ASN N . 16891 1 340 . 1 1 98 98 PHE H H 1 8.089 0.013 . 1 . . . . 98 PHE HN . 16891 1 341 . 1 1 98 98 PHE CA C 13 62.732 0.048 . 1 . . . . 98 PHE CA . 16891 1 342 . 1 1 98 98 PHE CB C 13 37.038 0.033 . 1 . . . . 98 PHE CB . 16891 1 343 . 1 1 98 98 PHE N N 15 118.153 0.044 . 1 . . . . 98 PHE N . 16891 1 344 . 1 1 99 99 LYS H H 1 7.564 0.004 . 1 . . . . 99 LYS HN . 16891 1 345 . 1 1 99 99 LYS CA C 13 59.346 0.015 . 1 . . . . 99 LYS CA . 16891 1 346 . 1 1 99 99 LYS N N 15 122.005 0.073 . 1 . . . . 99 LYS N . 16891 1 347 . 1 1 100 100 LEU H H 1 7.369 0.006 . 1 . . . . 100 LEU HN . 16891 1 348 . 1 1 100 100 LEU CA C 13 57.681 0.035 . 1 . . . . 100 LEU CA . 16891 1 349 . 1 1 100 100 LEU CB C 13 39.295 0.000 . 1 . . . . 100 LEU CB . 16891 1 350 . 1 1 100 100 LEU N N 15 118.656 0.069 . 1 . . . . 100 LEU N . 16891 1 351 . 1 1 101 101 LEU H H 1 8.239 0.010 . 1 . . . . 101 LEU HN . 16891 1 352 . 1 1 101 101 LEU CA C 13 58.659 0.098 . 1 . . . . 101 LEU CA . 16891 1 353 . 1 1 101 101 LEU CB C 13 40.976 0.105 . 1 . . . . 101 LEU CB . 16891 1 354 . 1 1 101 101 LEU N N 15 120.236 0.057 . 1 . . . . 101 LEU N . 16891 1 355 . 1 1 102 102 SER H H 1 8.482 0.005 . 1 . . . . 102 SER HN . 16891 1 356 . 1 1 102 102 SER CA C 13 64.084 0.029 . 1 . . . . 102 SER CA . 16891 1 357 . 1 1 102 102 SER CB C 13 62.608 0.000 . 1 . . . . 102 SER CB . 16891 1 358 . 1 1 102 102 SER N N 15 115.148 0.059 . 1 . . . . 102 SER N . 16891 1 359 . 1 1 103 103 HIS H H 1 8.059 0.003 . 1 . . . . 103 HIS HN . 16891 1 360 . 1 1 103 103 HIS N N 15 123.233 0.058 . 1 . . . . 103 HIS N . 16891 1 361 . 1 1 105 105 LEU H H 1 9.118 0.007 . 1 . . . . 105 LEU HN . 16891 1 362 . 1 1 105 105 LEU N N 15 124.277 0.115 . 1 . . . . 105 LEU N . 16891 1 363 . 1 1 111 111 ALA CB C 13 17.793 0.000 . 1 . . . . 111 ALA CB . 16891 1 364 . 1 1 112 112 HIS H H 1 7.071 0.006 . 1 . . . . 112 HIS HN . 16891 1 365 . 1 1 112 112 HIS CA C 13 57.118 0.000 . 1 . . . . 112 HIS CA . 16891 1 366 . 1 1 112 112 HIS N N 15 112.694 0.029 . 1 . . . . 112 HIS N . 16891 1 367 . 1 1 115 115 ALA H H 1 8.363 0.011 . 1 . . . . 115 ALA HN . 16891 1 368 . 1 1 115 115 ALA CA C 13 53.927 0.031 . 1 . . . . 115 ALA CA . 16891 1 369 . 1 1 115 115 ALA CB C 13 18.508 0.000 . 1 . . . . 115 ALA CB . 16891 1 370 . 1 1 115 115 ALA N N 15 118.770 0.010 . 1 . . . . 115 ALA N . 16891 1 371 . 1 1 116 116 GLU H H 1 7.956 0.009 . 1 . . . . 116 GLU HN . 16891 1 372 . 1 1 116 116 GLU CA C 13 57.015 0.000 . 1 . . . . 116 GLU CA . 16891 1 373 . 1 1 116 116 GLU N N 15 115.111 0.012 . 1 . . . . 116 GLU N . 16891 1 374 . 1 1 117 117 PHE CB C 13 37.169 0.000 . 1 . . . . 117 PHE CB . 16891 1 375 . 1 1 118 118 THR H H 1 7.500 0.008 . 1 . . . . 118 THR HN . 16891 1 376 . 1 1 118 118 THR CA C 13 60.540 0.000 . 1 . . . . 118 THR CA . 16891 1 377 . 1 1 118 118 THR CB C 13 68.038 0.000 . 1 . . . . 118 THR CB . 16891 1 378 . 1 1 118 118 THR N N 15 114.493 0.057 . 1 . . . . 118 THR N . 16891 1 379 . 1 1 120 120 ALA CA C 13 54.891 0.000 . 1 . . . . 120 ALA CA . 16891 1 380 . 1 1 120 120 ALA CB C 13 18.606 0.000 . 1 . . . . 120 ALA CB . 16891 1 381 . 1 1 121 121 VAL H H 1 7.453 0.002 . 1 . . . . 121 VAL HN . 16891 1 382 . 1 1 121 121 VAL CA C 13 67.345 0.000 . 1 . . . . 121 VAL CA . 16891 1 383 . 1 1 121 121 VAL N N 15 120.686 0.047 . 1 . . . . 121 VAL N . 16891 1 384 . 1 1 126 126 ASP CA C 13 57.820 0.021 . 1 . . . . 126 ASP CA . 16891 1 385 . 1 1 126 126 ASP CB C 13 41.810 0.000 . 1 . . . . 126 ASP CB . 16891 1 386 . 1 1 127 127 LYS H H 1 8.046 0.009 . 1 . . . . 127 LYS HN . 16891 1 387 . 1 1 127 127 LYS CA C 13 59.896 0.033 . 1 . . . . 127 LYS CA . 16891 1 388 . 1 1 127 127 LYS CB C 13 32.728 0.000 . 1 . . . . 127 LYS CB . 16891 1 389 . 1 1 127 127 LYS N N 15 119.204 0.103 . 1 . . . . 127 LYS N . 16891 1 390 . 1 1 128 128 PHE H H 1 8.825 0.019 . 1 . . . . 128 PHE HN . 16891 1 391 . 1 1 128 128 PHE CA C 13 61.364 0.046 . 1 . . . . 128 PHE CA . 16891 1 392 . 1 1 128 128 PHE CB C 13 39.910 0.000 . 1 . . . . 128 PHE CB . 16891 1 393 . 1 1 128 128 PHE N N 15 122.240 0.051 . 1 . . . . 128 PHE N . 16891 1 394 . 1 1 129 129 LEU H H 1 9.122 0.009 . 1 . . . . 129 LEU HN . 16891 1 395 . 1 1 129 129 LEU CA C 13 58.085 0.009 . 1 . . . . 129 LEU CA . 16891 1 396 . 1 1 129 129 LEU CB C 13 39.816 0.022 . 1 . . . . 129 LEU CB . 16891 1 397 . 1 1 129 129 LEU N N 15 121.319 0.066 . 1 . . . . 129 LEU N . 16891 1 398 . 1 1 130 130 ALA H H 1 8.615 0.016 . 1 . . . . 130 ALA HN . 16891 1 399 . 1 1 130 130 ALA CA C 13 55.378 0.000 . 1 . . . . 130 ALA CA . 16891 1 400 . 1 1 130 130 ALA CB C 13 17.590 0.000 . 1 . . . . 130 ALA CB . 16891 1 401 . 1 1 130 130 ALA N N 15 125.241 0.064 . 1 . . . . 130 ALA N . 16891 1 402 . 1 1 131 131 SER H H 1 8.169 0.006 . 1 . . . . 131 SER HN . 16891 1 403 . 1 1 131 131 SER CA C 13 62.657 0.052 . 1 . . . . 131 SER CA . 16891 1 404 . 1 1 131 131 SER CB C 13 63.731 0.000 . 1 . . . . 131 SER CB . 16891 1 405 . 1 1 131 131 SER N N 15 118.225 0.024 . 1 . . . . 131 SER N . 16891 1 406 . 1 1 132 132 VAL H H 1 8.322 0.005 . 1 . . . . 132 VAL HN . 16891 1 407 . 1 1 132 132 VAL CA C 13 66.770 0.040 . 1 . . . . 132 VAL CA . 16891 1 408 . 1 1 132 132 VAL CB C 13 31.965 0.000 . 1 . . . . 132 VAL CB . 16891 1 409 . 1 1 132 132 VAL N N 15 123.066 0.061 . 1 . . . . 132 VAL N . 16891 1 410 . 1 1 133 133 SER H H 1 8.301 0.003 . 1 . . . . 133 SER HN . 16891 1 411 . 1 1 133 133 SER CA C 13 63.374 0.037 . 1 . . . . 133 SER CA . 16891 1 412 . 1 1 133 133 SER CB C 13 62.250 0.077 . 1 . . . . 133 SER CB . 16891 1 413 . 1 1 133 133 SER N N 15 115.271 0.022 . 1 . . . . 133 SER N . 16891 1 414 . 1 1 134 134 THR H H 1 8.244 0.003 . 1 . . . . 134 THR HN . 16891 1 415 . 1 1 134 134 THR CA C 13 66.817 0.031 . 1 . . . . 134 THR CA . 16891 1 416 . 1 1 134 134 THR CB C 13 68.553 0.048 . 1 . . . . 134 THR CB . 16891 1 417 . 1 1 134 134 THR N N 15 120.132 0.052 . 1 . . . . 134 THR N . 16891 1 418 . 1 1 135 135 VAL H H 1 7.564 0.005 . 1 . . . . 135 VAL HN . 16891 1 419 . 1 1 135 135 VAL CA C 13 66.423 0.032 . 1 . . . . 135 VAL CA . 16891 1 420 . 1 1 135 135 VAL CB C 13 30.855 0.139 . 1 . . . . 135 VAL CB . 16891 1 421 . 1 1 135 135 VAL N N 15 122.040 0.037 . 1 . . . . 135 VAL N . 16891 1 422 . 1 1 136 136 LEU H H 1 7.866 0.010 . 1 . . . . 136 LEU HN . 16891 1 423 . 1 1 136 136 LEU CA C 13 57.182 0.062 . 1 . . . . 136 LEU CA . 16891 1 424 . 1 1 136 136 LEU CB C 13 41.274 0.079 . 1 . . . . 136 LEU CB . 16891 1 425 . 1 1 136 136 LEU N N 15 118.755 0.154 . 1 . . . . 136 LEU N . 16891 1 426 . 1 1 137 137 THR H H 1 6.758 0.005 . 1 . . . . 137 THR HN . 16891 1 427 . 1 1 137 137 THR CA C 13 60.539 0.132 . 1 . . . . 137 THR CA . 16891 1 428 . 1 1 137 137 THR CB C 13 69.993 0.007 . 1 . . . . 137 THR CB . 16891 1 429 . 1 1 137 137 THR N N 15 102.434 0.086 . 1 . . . . 137 THR N . 16891 1 430 . 1 1 138 138 SER H H 1 7.281 0.006 . 1 . . . . 138 SER HN . 16891 1 431 . 1 1 138 138 SER CA C 13 59.628 0.020 . 1 . . . . 138 SER CA . 16891 1 432 . 1 1 138 138 SER CB C 13 63.640 0.074 . 1 . . . . 138 SER CB . 16891 1 433 . 1 1 138 138 SER N N 15 119.086 0.044 . 1 . . . . 138 SER N . 16891 1 434 . 1 1 139 139 LYS H H 1 8.044 0.003 . 1 . . . . 139 LYS HN . 16891 1 435 . 1 1 139 139 LYS CA C 13 55.773 0.086 . 1 . . . . 139 LYS CA . 16891 1 436 . 1 1 139 139 LYS CB C 13 32.477 0.050 . 1 . . . . 139 LYS CB . 16891 1 437 . 1 1 139 139 LYS N N 15 120.731 0.063 . 1 . . . . 139 LYS N . 16891 1 438 . 1 1 140 140 TYR H H 1 8.038 0.006 . 1 . . . . 140 TYR HN . 16891 1 439 . 1 1 140 140 TYR CA C 13 58.638 0.068 . 1 . . . . 140 TYR CA . 16891 1 440 . 1 1 140 140 TYR CB C 13 38.691 0.064 . 1 . . . . 140 TYR CB . 16891 1 441 . 1 1 140 140 TYR N N 15 121.595 0.037 . 1 . . . . 140 TYR N . 16891 1 442 . 1 1 141 141 ARG H H 1 7.637 0.008 . 1 . . . . 141 ARG HN . 16891 1 443 . 1 1 141 141 ARG CA C 13 57.178 0.000 . 1 . . . . 141 ARG CA . 16891 1 444 . 1 1 141 141 ARG CB C 13 31.742 0.000 . 1 . . . . 141 ARG CB . 16891 1 445 . 1 1 141 141 ARG N N 15 128.291 0.016 . 1 . . . . 141 ARG N . 16891 1 stop_ save_