data_4695 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4695 _Entry.Title ; Effect of the single mutation His 64->Phe on the stability and folding of apomyoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-03-20 _Entry.Accession_date 2000-03-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Carlos Garcia . . . 4695 2 Silvia Cavagnero . . . 4695 3 Chiaki Nishimura . . . 4695 4 H. Dyson . Jane . 4695 5 Peter Wright . E. . 4695 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4695 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 4695 '15N chemical shifts' 147 4695 '1H chemical shifts' 147 4695 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 2 . . 2000-03-23 . original author 'original release.' 4695 1 . . 2001-10-09 . update author 'correct residue 55 from ASP to MET.' 4695 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5158 'apomyoglobin N132G,E136G mutant' 4695 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4695 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10985768 _Citation.Full_citation . _Citation.Title ; Changes in the apomyoglobin folding pathway caused by mutation of the distal histidine residue ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 37 _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 11227 _Citation.Page_last 11237 _Citation.Year 2000 _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 Carlos Garcia . . . 4695 1 2 Chiaki Nishimura . . . 4695 1 3 Silvia Cavagnero . . . 4695 1 4 H. Dyson . Jane . 4695 1 5 Peter Wright . E. . 4695 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'apomyoglobin folding' 4695 1 'folding intermediate' 4695 1 'molten globule' 4695 1 mutant 4695 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Mb _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Mb _Assembly.Entry_ID 4695 _Assembly.ID 1 _Assembly.Name 'myoglobin H64F mutant' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4695 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'myoglobin H64F mutant' 1 $Mb . . . native . . . . . 4695 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Mb abbreviation 4695 1 'myoglobin H64F mutant' system 4695 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'oxygen storage' 4695 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mb _Entity.Sf_category entity _Entity.Sf_framecode Mb _Entity.Entry_ID 4695 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name myoglobin _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 ; VLSEGEWQLVLHVWAKVEAD VAGHGQDILIRLFKSHPETL EKFDRFKHLKTEAEMKASED LKKFGVTVLTALGAILKKKG HHEAELKPLAQSHATKHKIP IKYLEFISEAIIHVLHSRHP GDFGADAQGAMNKALELFRK DIAAKYKELGYQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 1027 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 2 no BMRB 1029 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 3 no BMRB 1200 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 4 no BMRB 1413 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 5 no BMRB 1455 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 6 no BMRB 1457 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 7 no BMRB 1459 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 8 no BMRB 1461 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 9 no BMRB 1463 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 10 no BMRB 1465 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 11 no BMRB 1467 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 12 no BMRB 1469 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 13 no BMRB 1471 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 14 no BMRB 15589 . Apomyoglobin_(1-77) . . . . . 50.33 77 98.70 98.70 1.47e-43 . . . . 4695 1 15 no BMRB 16217 . apomyoglobin . . . . . 77.78 119 99.16 99.16 3.59e-75 . . . . 4695 1 16 no BMRB 16218 . apoMb_1-119_fragment . . . . . 77.78 119 99.16 99.16 3.59e-75 . . . . 4695 1 17 no BMRB 16499 . 1-77_Apomyoglobin . . . . . 50.33 78 98.70 98.70 1.22e-43 . . . . 4695 1 18 no BMRB 16500 . (1-119)Apomyoglobin . . . . . 77.78 120 99.16 99.16 3.66e-75 . . . . 4695 1 19 no BMRB 16501 . (1-153)Apomyoglobin . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 20 no BMRB 1752 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 21 no BMRB 2345 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 22 no BMRB 2346 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 23 no BMRB 2347 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 24 no BMRB 2348 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 25 no BMRB 2431 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 26 no BMRB 2432 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 27 no BMRB 2433 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 28 no BMRB 2434 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 29 no BMRB 291 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 30 no BMRB 292 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 31 no BMRB 293 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 32 no BMRB 40 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 33 no BMRB 4061 . apomyoglobin . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 34 no BMRB 4062 . apomyoglobin . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 35 no BMRB 426 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 36 no BMRB 4568 . myoglobin . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 37 no BMRB 4676 . "unfolded myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 38 no PDB 101M . "Sperm Whale Myoglobin F46v N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.04 98.69 4.94e-101 . . . . 4695 1 39 no PDB 102M . "Sperm Whale Myoglobin H64a Aquomet At Ph 9.0" . . . . . 100.00 154 98.69 99.35 4.57e-102 . . . . 4695 1 40 no PDB 103M . "Sperm Whale Myoglobin H64a N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.69 99.35 4.57e-102 . . . . 4695 1 41 no PDB 104M . "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 7.0" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 42 no PDB 105M . "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 43 no PDB 106M . "Sperm Whale Myoglobin V68f Ethyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 44 no PDB 107M . "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 45 no PDB 108M . "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 7.0" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 46 no PDB 109M . "Sperm Whale Myoglobin D122n Ethyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 47 no PDB 110M . "Sperm Whale Myoglobin D122n Methyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 48 no PDB 111M . "Sperm Whale Myoglobin D122n N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 49 no PDB 112M . "Sperm Whale Myoglobin D122n N-Propyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 50 no PDB 1A6G . "Carbonmonoxy-Myoglobin, Atomic Resolution" . . . . . 98.69 151 98.68 99.34 3.97e-100 . . . . 4695 1 51 no PDB 1A6K . "Aquomet-Myoglobin, Atomic Resolution" . . . . . 98.69 151 99.34 99.34 1.45e-100 . . . . 4695 1 52 no PDB 1A6M . "Oxy-Myoglobin, Atomic Resolution" . . . . . 98.69 151 99.34 99.34 1.45e-100 . . . . 4695 1 53 no PDB 1A6N . "Deoxy-Myoglobin, Atomic Resolution" . . . . . 98.69 151 99.34 99.34 1.45e-100 . . . . 4695 1 54 no PDB 1ABS . "Photolysed Carbonmonoxy-Myoglobin At 20 K" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 55 no PDB 1AJG . "Carbonmonoxy Myoglobin At 40 K" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 56 no PDB 1AJH . "Photoproduct Of Carbonmonoxy Myoglobin At 40 K" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 57 no PDB 1BVC . "Structure Of A Biliverdin Apomyoglobin Complex (Form D) At 118 K" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 58 no PDB 1BVD . "Structure Of A Biliverdin Apomyoglobin Complex (Form B) At 98 K" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 59 no PDB 1BZ6 . "Atomic Resolution Crystal Structure Aquomet-Myoglobin From Sperm Whale At Room Temperature" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 60 no PDB 1BZP . "Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 61 no PDB 1BZR . "Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 62 no PDB 1CH1 . "Recombinant Sperm Whale Myoglobin L89g Mutatnt (Met)" . . . . . 100.00 154 98.04 98.69 1.51e-100 . . . . 4695 1 63 no PDB 1CH2 . "Recombinant Sperm Whale Myoglobin L89f Mutant (Met)" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 64 no PDB 1CH3 . "Recombinant Sperm Whale Myoglobin L89w Mutant (Met)" . . . . . 100.00 154 98.04 98.69 8.73e-101 . . . . 4695 1 65 no PDB 1CH5 . "Recombinant Sperm Whale Myoglobin H97v Mutant (Met)" . . . . . 100.00 154 98.04 98.69 1.49e-100 . . . . 4695 1 66 no PDB 1CH7 . "Recombinant Sperm Whale Myoglobin H97f Mutant (Met)" . . . . . 100.00 154 98.04 98.69 1.22e-100 . . . . 4695 1 67 no PDB 1CH9 . "Recombinant Sperm Whale Myoglobin H97q Mutant (Met)" . . . . . 100.00 154 98.04 98.69 5.40e-101 . . . . 4695 1 68 no PDB 1CIK . "Recombinant Sperm Whale Myoglobin I99a Mutant (Met)" . . . . . 100.00 154 98.04 98.69 4.02e-101 . . . . 4695 1 69 no PDB 1CIO . "Recombinant Sperm Whale Myoglobin I99v Mutant (Met)" . . . . . 100.00 154 98.04 99.35 1.07e-101 . . . . 4695 1 70 no PDB 1CO8 . "Recombinant Sperm Whale Myoglobin L104a Mutant (Met)" . . . . . 100.00 154 98.04 98.69 4.94e-101 . . . . 4695 1 71 no PDB 1CO9 . "Recombinant Sperm Whale Myoglobin L104v Mutant (Met)" . . . . . 100.00 154 98.04 99.35 1.64e-101 . . . . 4695 1 72 no PDB 1CP0 . "Recombinant Sperm Whale Myoglobin L104n Mutant (Met)" . . . . . 100.00 154 98.04 98.69 6.29e-101 . . . . 4695 1 73 no PDB 1CP5 . "Recombinant Sperm Whale Myoglobin L104f Mutant (Met)" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 74 no PDB 1CPW . "Recombinant Sperm Whale Myoglobin L104w Mutant (Met)" . . . . . 100.00 154 98.04 98.69 8.73e-101 . . . . 4695 1 75 no PDB 1CQ2 . "Neutron Struture Of Fully Deuterated Sperm Whale Myoglobin At 2.0 Angstrom" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 76 no PDB 1DO1 . "Carbonmonoxy-Myoglobin Mutant L29w At 105k" . . . . . 100.00 154 98.04 98.69 1.06e-100 . . . . 4695 1 77 no PDB 1DO3 . "Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T>180k" . . . . . 100.00 154 98.04 98.69 1.06e-100 . . . . 4695 1 78 no PDB 1DO4 . "Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T<180k" . . . . . 100.00 154 98.04 98.69 1.06e-100 . . . . 4695 1 79 no PDB 1DO7 . "Carbonmonoxy-Myoglobin (Mutant L29w) Rebinding Structure After Photolysis At T< 180k" . . . . . 100.00 154 98.04 98.69 1.06e-100 . . . . 4695 1 80 no PDB 1DTI . "Recombinant Sperm Whale Myoglobin H97d, D122n Mutant (Met)" . . . . . 100.00 154 98.04 98.69 1.24e-100 . . . . 4695 1 81 no PDB 1DTM . "Crystal Structure Of The Sperm-Whale Myoglobin Mutant H93g Complexed With 4-Methylimidazole, Metaquo Form" . . . . . 100.00 153 98.69 98.69 7.90e-101 . . . . 4695 1 82 no PDB 1DUK . "Wild-Type Recombinant Sperm Whale Metaquomyoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 83 no PDB 1DUO . "Sperm Whale Metaquomyoglobin Proximal Histidine Mutant H93g With 1-Methylimidazole As Proximal Ligand." . . . . . 100.00 153 98.69 98.69 7.90e-101 . . . . 4695 1 84 no PDB 1DXC . "Co Complex Of Myoglobin Mb-Yqr At 100k" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 85 no PDB 1DXD . "Photolyzed Co Complex Of Myoglobin Mb-Yqr At 20k" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 86 no PDB 1EBC . "Sperm Whale Met-Myoglobin:cyanide Complex" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 87 no PDB 1F63 . "Crystal Structure Of Deoxy Sperm Whale Myoglobin Mutant Y(B10)q(E7)r(E10)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 88 no PDB 1F65 . "Crystal Structure Of Oxy Sperm Whale Myoglobin Mutant Y(B10)q(E7)r(E10)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 89 no PDB 1F6H . "Combined Rietveld And Stereochemical Restraint Refinement Of A Protein" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 90 no PDB 1FCS . "Crystal Structure Of A Distal Site Double Mutant Of Sperm Whale Myoglobin At 1.6 Angstroms Resolution" . . . . . 100.00 154 98.04 98.69 2.74e-101 . . . . 4695 1 91 no PDB 1H1X . "Sperm Whale Myoglobin Mutant T67r S92d" . . . . . 100.00 154 97.39 98.04 4.03e-100 . . . . 4695 1 92 no PDB 1HJT . "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 93 no PDB 1IOP . "Incorporation Of A Hemin With The Shortest Acid Side-Chains Into Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 94 no PDB 1IRC . "Cysteine Rich Intestinal Protein" . . . . . 100.00 154 98.69 98.69 4.94e-101 . . . . 4695 1 95 no PDB 1J3F . "Crystal Structure Of An Artificial Metalloprotein:cr(iii)(3, 3'-me2-salophen)/apo-a71g Myoglobin" . . . . . 100.00 154 98.69 98.69 1.05e-101 . . . . 4695 1 96 no PDB 1J52 . "Recombinant Sperm Whale Myoglobin In The Presence Of 7atm Xenon" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 97 no PDB 1JDO . "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 98 no PDB 1JP6 . "Sperm Whale Met-Myoglobin (Room Temperature; Room Pressure)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 99 no PDB 1JP8 . "Sperm Whale Met-Myoglobin (Room Temperature; High Pressure)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 100 no PDB 1JP9 . "Sperm Whale Met-Myoglobin (Low Temperature; High Pressure)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 101 no PDB 1JPB . "Sperm Whale Met-Myoglobin (Low Temperature; High Pressure)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 102 no PDB 1JW8 . "1.3 Angstrom Resolution Crystal Structure Of P6 Form Of Myoglobin" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 103 no PDB 1L2K . "Neutron Structure Determination Of Sperm Whale Met-Myoglobin At 1.5a Resolution." . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 104 no PDB 1LTW . "Recombinant Sperm Whale Myoglobin 29w Mutant (oxy)" . . . . . 100.00 154 98.04 98.69 8.73e-101 . . . . 4695 1 105 no PDB 1LUE . "Recombinant Sperm Whale Myoglobin H64d/v68a/d122n Mutant (met)" . . . . . 100.00 154 98.04 98.69 5.22e-101 . . . . 4695 1 106 no PDB 1MBC . "X-Ray Structure And Refinement Of Carbon-Monoxy (Fe Ii)- Myoglobin At 1.5 Angstroms Resolution" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 107 no PDB 1MBD . "Neutron Diffraction Reveals Oxygen-Histidine Hydrogen Bond In Oxymyoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 108 no PDB 1MBI . "X-Ray Crystal Structure Of The Ferric Sperm Whale Myoglobin: Imidazole Complex At 2.0 Angstroms Resolution" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 109 no PDB 1MBN . "The Stereochemistry Of The Protein Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 110 no PDB 1MBO . "Structure And Refinement Of Oxymyoglobin At 1.6 Angstroms Resolution" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 111 no PDB 1MCY . "Sperm Whale Myoglobin (Mutant With Initiator Met And With His 64 Replaced By Gln, Leu 29 Replaced By Phe" . . . . . 100.00 154 98.69 98.69 1.08e-101 . . . . 4695 1 112 no PDB 1MGN . "His64(E7)-> Tyr Apomyoglobin As A Reagent For Measuring Rates Of Hemin Dissociation" . . . . . 100.00 154 98.69 100.00 7.37e-103 . . . . 4695 1 113 no PDB 1MLF . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 3.06e-101 . . . . 4695 1 114 no PDB 1MLG . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 3.06e-101 . . . . 4695 1 115 no PDB 1MLH . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 3.06e-101 . . . . 4695 1 116 no PDB 1MLJ . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 117 no PDB 1MLK . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 118 no PDB 1MLL . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 98.69 6.15e-101 . . . . 4695 1 119 no PDB 1MLM . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 1.12e-101 . . . . 4695 1 120 no PDB 1MLN . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 1.12e-101 . . . . 4695 1 121 no PDB 1MLO . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 1.12e-101 . . . . 4695 1 122 no PDB 1MLQ . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 2.35e-101 . . . . 4695 1 123 no PDB 1MLR . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 2.35e-101 . . . . 4695 1 124 no PDB 1MLS . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.04 99.35 2.35e-101 . . . . 4695 1 125 no PDB 1MLU . "Nitric Oxide Recombination To Double Mutants Of Myoglobin: The Role Of Ligand Diffusion In A Fluctuating Heme Pocket" . . . . . 100.00 154 98.04 98.69 4.58e-101 . . . . 4695 1 126 no PDB 1MOA . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 127 no PDB 1MOB . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.05e-101 . . . . 4695 1 128 no PDB 1MOC . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 3.75e-102 . . . . 4695 1 129 no PDB 1MOD . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 3.75e-102 . . . . 4695 1 130 no PDB 1MTI . "Phe46(Cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.04 98.69 3.85e-101 . . . . 4695 1 131 no PDB 1MTJ . "Phe46(Cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.04 98.69 4.94e-101 . . . . 4695 1 132 no PDB 1MTK . "Phe46(cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.04 98.69 4.94e-101 . . . . 4695 1 133 no PDB 1MYF . "Solution Structure Of Carbonmonoxy Myoglobin Determined From Nmr Distance And Chemical Shift Constraints" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 134 no PDB 1MYM . "Structural Determinants Of Co Stretching Vibration Frequencies In Myoglobin" . . . . . 100.00 154 98.04 98.69 4.94e-101 . . . . 4695 1 135 no PDB 1MYZ . "Co Complex Of Myoglobin Mb-yqr At Rt Solved From Laue Data." . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 136 no PDB 1MZ0 . "Structure Of Myoglobin Mb-yqr 316 Ns After Photolysis Of Carbon Monoxide Solved From Laue Data At Rt" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 137 no PDB 1N9F . "Structure Of Earth-Grown Oxidized Myoglobin Mutant Yqr (Iss6a)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 138 no PDB 1N9H . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss6a)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 139 no PDB 1N9I . "Structure Of Earth-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 140 no PDB 1N9X . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 141 no PDB 1NAZ . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.39 98.04 3.42e-100 . . . . 4695 1 142 no PDB 1O16 . "Recombinant Sperm Whale Myoglobin H64dV68SD122N MUTANT (Met)" . . . . . 100.00 154 98.04 98.69 6.08e-101 . . . . 4695 1 143 no PDB 1OBM . "Recombinant Sperm Whale Myoglobin 29f64Q68F122N MUTANT (Met)" . . . . . 100.00 154 97.39 98.04 2.16e-100 . . . . 4695 1 144 no PDB 1OFJ . "Recombinant Sperm Whale Myoglobin L29hH64LD122N MUTANT (With Initiator Met)" . . . . . 100.00 154 98.04 98.69 4.15e-101 . . . . 4695 1 145 no PDB 1OFK . "Recombinant Sperm Whale Myoglobin F43h, H64l Mutant (Met)" . . . . . 100.00 154 98.04 98.69 3.85e-101 . . . . 4695 1 146 no PDB 1SPE . "Sperm Whale Native Co Myoglobin At Ph 4.0, Temp 4c" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 147 no PDB 1SWM . "X-Ray Crystal Structure Of The Ferric Sperm Whale Myoglobin: Imidazole Complex At 2.0 Angstroms Resolution" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 148 no PDB 1TES . "Oxygen Binding Muscle Protein" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 149 no PDB 1U7R . "Crystal Structure Of Native Sperm Whale Myoglobin From Low Ionic Strength Enviroment (form2 )" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 150 no PDB 1U7S . "Crystal Structure Of Native Sperm Whale Myoglobin From Low Ionic Strength Enviroment (form 1)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 151 no PDB 1UFJ . "Crystal Structure Of An Artificial Metalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-A71g Myoglobin" . . . . . 100.00 154 98.69 98.69 1.05e-101 . . . . 4695 1 152 no PDB 1UFP . "Crystal Structure Of An Artificial Metalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-Wild Type Myoglobin" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 153 no PDB 1V9Q . "Crystal Structure Of An Artificial Metalloprotein:mn(iii)(3, 3'-me2-salophen)/apo-a71g Myoglobin" . . . . . 100.00 154 98.69 98.69 1.05e-101 . . . . 4695 1 154 no PDB 1VXA . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 155 no PDB 1VXB . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 156 no PDB 1VXC . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 157 no PDB 1VXD . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 158 no PDB 1VXE . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 159 no PDB 1VXF . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 160 no PDB 1VXG . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 161 no PDB 1VXH . "Native Sperm Whale Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 162 no PDB 1WVP . "Structure Of Chemically Modified Myoglobin With Distal N- Tetrazolyl-Histidine E7(64)" . . . . . 100.00 153 99.35 99.35 1.97e-102 . . . . 4695 1 163 no PDB 1YOG . "Cobalt Myoglobin (Deoxy)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 164 no PDB 1YOH . "Cobalt Myoglobin (Met)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 165 no PDB 1YOI . "Cobalt Myoglobin (Oxy)" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 166 no PDB 2BLH . "Ligand Migration And Protein Fluctuations In Myoglobin Mutant L29w" . . . . . 100.00 153 98.04 98.69 1.03e-100 . . . . 4695 1 167 no PDB 2BLI . "L29w Mb Deoxy" . . . . . 100.00 153 98.04 98.69 1.03e-100 . . . . 4695 1 168 no PDB 2BLJ . "Structure Of L29w Mbco" . . . . . 100.00 153 98.04 98.69 1.03e-100 . . . . 4695 1 169 no PDB 2BW9 . "Laue Structure Of L29w Mbco" . . . . . 100.00 153 98.04 98.69 1.03e-100 . . . . 4695 1 170 no PDB 2BWH . "Laue Structure Of A Short Lived State Of L29w Myoglobin" . . . . . 100.00 153 98.04 98.69 1.03e-100 . . . . 4695 1 171 no PDB 2CMM . "Structural Analysis Of The Myoglobin Reconstituted With Iron Porphine" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 172 no PDB 2D6C . "Crystal Structure Of Myoglobin Reconstituted With Iron Porphycene" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 173 no PDB 2E2Y . "Crystal Structure Of F43wH64DV68I MYOGLOBIN" . . . . . 100.00 154 97.39 99.35 1.34e-100 . . . . 4695 1 174 no PDB 2EB8 . "Crystal Structure Of Cu(Ii)(Sal-Phe)APO-Myoglobin" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 175 no PDB 2EB9 . "Crystal Structure Of Cu(ii)(sal-leu)/apo-myoglobin" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 176 no PDB 2EF2 . "Crystal Structure Of An Artificial Metalloprotein:rh(Phebox- Ph)APO-A71g Myoglobin" . . . . . 100.00 154 98.69 98.69 1.05e-101 . . . . 4695 1 177 no PDB 2EKT . "Crystal Structure Of Myoglobin Reconstituted With 6-Methyl-6- Depropionatehemin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 178 no PDB 2EKU . "Crystal Structure Of Myoglobin Reconstituted With 7-Methyl-7- Depropionatehemin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 179 no PDB 2EVK . "The Structures Of Thiolate- And Carboxylate-Ligated Ferric H93g Myoglobin: Models For Cytochrome P450 And For Oxyanion-Bound He" . . . . . 100.00 153 98.69 98.69 7.90e-101 . . . . 4695 1 180 no PDB 2EVP . "The Structures Of Thiolate- And Carboxylate-Ligated Ferric H93g Myoglobin: Models For Cytochrome P450 And For Oxyanion-Bound He" . . . . . 100.00 153 98.69 98.69 7.90e-101 . . . . 4695 1 181 no PDB 2G0R . "Unphotolyzed Co-bound L29f Myoglobin" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 182 no PDB 2G0S . "Unphotolyzed Co-bound L29f Myoglobin, Crystal 2" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 183 no PDB 2G0V . "Photolyzed Co L29f Myoglobin: 100ps" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 184 no PDB 2G0X . "Photolyzed Co L29f Myoglobin: 316ps" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 185 no PDB 2G0Z . "Photolyzed Co L29f Myoglobin: 1ns" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 186 no PDB 2G10 . "Photolyzed Co L29f Myoglobin: 3.16ns" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 187 no PDB 2G11 . "Photolyzed Co L29f Myoglobin: 31.6ns" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 188 no PDB 2G12 . "Photolyzed Co L29f Myoglobin: 316ns" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 189 no PDB 2G14 . "Photolyzed Co L29f Myoglobin: 3.16us" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 190 no PDB 2JHO . "Cyanomet Sperm Whale Myoglobin At 1.4a Resolution" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 191 no PDB 2MB5 . "Hydration In Protein Crystals. A Neutron Diffraction Analysis Of Carbonmonoxymyoglobin" . . . . . 99.35 153 99.34 99.34 1.50e-101 . . . . 4695 1 192 no PDB 2MBW . "Recombinant Sperm Whale Myoglobin (Met)" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 193 no PDB 2MGA . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.05e-101 . . . . 4695 1 194 no PDB 2MGB . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.05e-101 . . . . 4695 1 195 no PDB 2MGC . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.75e-102 . . . . 4695 1 196 no PDB 2MGD . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.75e-102 . . . . 4695 1 197 no PDB 2MGE . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 1.75e-102 . . . . 4695 1 198 no PDB 2MGF . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 7.98e-102 . . . . 4695 1 199 no PDB 2MGG . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 7.98e-102 . . . . 4695 1 200 no PDB 2MGH . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 7.98e-102 . . . . 4695 1 201 no PDB 2MGI . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 3.75e-102 . . . . 4695 1 202 no PDB 2MGJ . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 2.51e-102 . . . . 4695 1 203 no PDB 2MGK . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 204 no PDB 2MGL . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 205 no PDB 2MGM . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 206 no PDB 2MYA . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 207 no PDB 2MYB . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 208 no PDB 2MYC . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 209 no PDB 2MYD . "High Resolution X-ray Structures Of Myoglobin-and Hemoglobin-alkyl Isocyanide Complexes" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 210 no PDB 2MYE . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 211 no PDB 2OH8 . "Myoglobin Cavity Mutant I28w" . . . . . 100.00 154 98.04 98.69 1.40e-100 . . . . 4695 1 212 no PDB 2OH9 . "Myoglobin Cavity Mutant V68w" . . . . . 100.00 154 98.04 98.69 1.31e-100 . . . . 4695 1 213 no PDB 2OHA . "Myoglobin Cavity Mutant F138w" . . . . . 100.00 154 98.04 99.35 5.64e-101 . . . . 4695 1 214 no PDB 2OHB . "Myoglobin Cavity Mutant I107w" . . . . . 100.00 154 98.04 98.69 1.40e-100 . . . . 4695 1 215 no PDB 2SPL . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 216 no PDB 2SPM . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 217 no PDB 2SPN . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.04 98.69 3.02e-101 . . . . 4695 1 218 no PDB 2SPO . "A Novel Site-directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.04 99.35 1.64e-101 . . . . 4695 1 219 no PDB 2W6W . "Crystal Structure Of Recombinant Sperm Whale Myoglobin Under 1atm Of Xenon" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 220 no PDB 2W6X . "Crystal Structure Of Sperm Whale Myoglobin Mutant Yqrf In Complex With Xenon" . . . . . 100.00 154 97.39 97.39 6.37e-100 . . . . 4695 1 221 no PDB 2W6Y . "Crystal Structure Of Sperm Whale Myoglobin Mutant Yqr In Complex With Xenon" . . . . . 100.00 154 98.04 98.04 1.35e-100 . . . . 4695 1 222 no PDB 2Z6S . "Crystal Structure Of The Oxy Myoglobin Free From X-ray- Induced Photoreduction" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 223 no PDB 2Z6T . "Crystal Structure Of The Ferric Peroxo Myoglobin" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 224 no PDB 2ZSN . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [300 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 225 no PDB 2ZSO . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [450 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 226 no PDB 2ZSP . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [300 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 227 no PDB 2ZSQ . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [150 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 228 no PDB 2ZSR . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [450 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 229 no PDB 2ZSS . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [300 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 230 no PDB 2ZST . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [450 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 231 no PDB 2ZSX . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [600 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 232 no PDB 2ZSY . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [750 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 233 no PDB 2ZSZ . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [600 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 234 no PDB 2ZT0 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [750 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 235 no PDB 2ZT1 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [810 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 236 no PDB 2ZT2 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [600 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 237 no PDB 2ZT3 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [750 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 238 no PDB 2ZT4 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [810 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 239 no PDB 3A2G . "Crystal Structure Of K102c-Myoglobin Conjugated With Fluorescein" . . . . . 100.00 154 98.69 98.69 1.41e-101 . . . . 4695 1 240 no PDB 3ASE . "Crystal Structure Of Zinc Myoglobin Soaked With Ru3o Cluster" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 241 no PDB 3E4N . "Carbonmonoxy Sperm Whale Myoglobin At 40 K: Laser Off" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 242 no PDB 3E55 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser Off" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 243 no PDB 3E5I . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser Off" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 244 no PDB 3E5O . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser Off" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 245 no PDB 3ECL . "Carbonmonoxy Sperm Whale Myoglobin At 40 K: Laser On" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 246 no PDB 3ECX . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [30 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 247 no PDB 3ECZ . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [30 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 248 no PDB 3ED9 . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [30 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 249 no PDB 3EDA . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [150 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 250 no PDB 3EDB . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [150 Min]" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 251 no PDB 3H57 . "Myoglobin Cavity Mutant H64lv68n Deoxy Form" . . . . . 100.00 154 98.04 98.69 2.62e-101 . . . . 4695 1 252 no PDB 3H58 . "Myoglobin Cavity Mutant H64lv68n Met Form" . . . . . 100.00 154 98.04 98.69 2.62e-101 . . . . 4695 1 253 no PDB 3K9Z . "Rational Design Of A Structural And Functional Nitric Oxide Reductase" . . . . . 100.00 153 97.39 97.39 8.76e-99 . . . . 4695 1 254 no PDB 3MN0 . "Introducing A 2-His-1-Glu Non-Heme Iron Center Into Myoglobin Confers Nitric Oxide Reductase Activity: Cu(Ii)-Cn-Febmb(-His) Fo" . . . . . 100.00 153 98.04 98.04 5.12e-100 . . . . 4695 1 255 no PDB 3NML . "Sperm Whale Myoglobin Mutant H64w Carbonmonoxy-Form" . . . . . 100.00 154 98.69 100.00 2.70e-102 . . . . 4695 1 256 no PDB 3O89 . "Crystal Structure Of Sperm Whale Myoglobin G65t" . . . . . 100.00 153 98.69 98.69 2.18e-101 . . . . 4695 1 257 no PDB 3OGB . "Sperm Whale Myoglobin Mutant H64w Deoxy-Form" . . . . . 100.00 154 98.69 100.00 2.70e-102 . . . . 4695 1 258 no PDB 3SDN . "Structure Of G65i Sperm Whale Myoglobin Mutant" . . . . . 100.00 154 98.69 98.69 3.93e-101 . . . . 4695 1 259 no PDB 3U3E . "Complex Of Wild Type Myoglobin With Phenol In Its Proximal Cavity" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 260 no PDB 4FWX . "Aquoferric F33y Cub Myoglobin (F33y L29h F43h Sperm Whale Myoglobin)" . . . . . 100.00 153 97.39 98.04 1.74e-99 . . . . 4695 1 261 no PDB 4FWY . "F33y Cub Myoglobin (F33y L29h F43h Sperm Whale Myoglobin) With Copper Bound" . . . . . 100.00 153 97.39 98.04 1.74e-99 . . . . 4695 1 262 no PDB 4FWZ . "Aquoferric Cub Myoglobin (L29h F43h Sperm Whale Myoglobin)" . . . . . 100.00 153 98.04 98.04 6.58e-100 . . . . 4695 1 263 no PDB 4H07 . "Complex Of G65t Myoglobin With Phenol In Its Proximal Cavity" . . . . . 100.00 154 98.69 98.69 1.54e-101 . . . . 4695 1 264 no PDB 4H0B . "Complex Of G65t Myoglobin With Dmso In Its Distal Cavity" . . . . . 100.00 154 98.69 98.69 1.54e-101 . . . . 4695 1 265 no PDB 4IT8 . "A Sperm Whale Myoglobin Mutant L29h Mb With Two Distal Histidines" . . . . . 100.00 154 98.69 98.69 3.72e-101 . . . . 4695 1 266 no PDB 4LPI . "A Sperm Whale Myoglobin Double Mutant L29h/f43y Mb With A Distal Hydrogen-bonding Network" . . . . . 100.00 154 98.04 98.69 1.05e-100 . . . . 4695 1 267 no PDB 4MBN . "Refinement Of Myoglobin And Cytochrome C" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 268 no PDB 4MXK . "X-ray Structure Of Fe(ii)-znpixfebmb1" . . . . . 100.00 153 97.39 97.39 8.76e-99 . . . . 4695 1 269 no PDB 4MXL . "X-ray Structure Of Znpfebmb1" . . . . . 100.00 153 97.39 97.39 8.76e-99 . . . . 4695 1 270 no PDB 4NXA . "Sperm Whale Myoglobin Under Xenon Pressure 30 Bar" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 271 no PDB 4NXC . "Sperm Whale Myoglobin Under 30 Bar Nitrous Oxide" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 272 no PDB 4OF9 . "Structure Of K42n Variant Of Sperm Whale Myoglobin" . . . . . 100.00 153 98.69 98.69 1.05e-101 . . . . 4695 1 273 no PDB 4OOD . "Structure Of K42y Mutant Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 98.69 1.38e-101 . . . . 4695 1 274 no PDB 4PNJ . "Recombinant Sperm Whale P6 Myoglobin Solved With Single Pulse Free Electron Laser Data" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 275 no PDB 4PQ6 . "A Sperm Whale Myoglobin Single Mutant L29e Mb With Native His93 Coordination" . . . . . 100.00 154 98.69 98.69 2.89e-101 . . . . 4695 1 276 no PDB 4PQB . "A Sperm Whale Myoglobin Double Mutant L29e/f43h Mb With A Non-native Bis-his (his64/his93) Coordination" . . . . . 100.00 154 98.04 98.04 4.59e-100 . . . . 4695 1 277 no PDB 4PQC . "A Sperm Whale Myoglobin Single Mutant F43h Mb With Native His93 Coordination" . . . . . 100.00 154 98.69 98.69 3.52e-101 . . . . 4695 1 278 no PDB 4QAU . "Crystal Structure Of F43y Mutant Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.69 99.35 5.62e-102 . . . . 4695 1 279 no PDB 5C6Y . "A Sperm Whale Myoglobin Double Mutant L29h/f43y Mb With A Tyr-heme Cross-link" . . . . . 100.00 154 98.04 98.69 1.05e-100 . . . . 4695 1 280 no PDB 5MBN . "Refinement Of Myoglobin And Cytochrome C" . . . . . 100.00 153 99.35 99.35 3.18e-102 . . . . 4695 1 281 no DBJ BAF03579 . "myoglobin [Physeter catodon]" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 282 no GB AAA72199 . "synthetic myoglobin [synthetic construct]" . . . . . 100.00 154 98.69 99.35 6.55e-102 . . . . 4695 1 283 no PRF 742482A . myoglobin . . . . . 100.00 153 98.69 99.35 8.14e-102 . . . . 4695 1 284 no REF NP_001277651 . "myoglobin [Physeter catodon]" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 285 no SP P02185 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 99.35 1.87e-102 . . . . 4695 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID H64F variant 4695 1 Mb abbreviation 4695 1 myoglobin common 4695 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 . 4695 1 2 . LEU . 4695 1 3 . SER . 4695 1 4 . GLU . 4695 1 5 . GLY . 4695 1 6 . GLU . 4695 1 7 . TRP . 4695 1 8 . GLN . 4695 1 9 . LEU . 4695 1 10 . VAL . 4695 1 11 . LEU . 4695 1 12 . HIS . 4695 1 13 . VAL . 4695 1 14 . TRP . 4695 1 15 . ALA . 4695 1 16 . LYS . 4695 1 17 . VAL . 4695 1 18 . GLU . 4695 1 19 . ALA . 4695 1 20 . ASP . 4695 1 21 . VAL . 4695 1 22 . ALA . 4695 1 23 . GLY . 4695 1 24 . HIS . 4695 1 25 . GLY . 4695 1 26 . GLN . 4695 1 27 . ASP . 4695 1 28 . ILE . 4695 1 29 . LEU . 4695 1 30 . ILE . 4695 1 31 . ARG . 4695 1 32 . LEU . 4695 1 33 . PHE . 4695 1 34 . LYS . 4695 1 35 . SER . 4695 1 36 . HIS . 4695 1 37 . PRO . 4695 1 38 . GLU . 4695 1 39 . THR . 4695 1 40 . LEU . 4695 1 41 . GLU . 4695 1 42 . LYS . 4695 1 43 . PHE . 4695 1 44 . ASP . 4695 1 45 . ARG . 4695 1 46 . PHE . 4695 1 47 . LYS . 4695 1 48 . HIS . 4695 1 49 . LEU . 4695 1 50 . LYS . 4695 1 51 . THR . 4695 1 52 . GLU . 4695 1 53 . ALA . 4695 1 54 . GLU . 4695 1 55 . MET . 4695 1 56 . LYS . 4695 1 57 . ALA . 4695 1 58 . SER . 4695 1 59 . GLU . 4695 1 60 . ASP . 4695 1 61 . LEU . 4695 1 62 . LYS . 4695 1 63 . LYS . 4695 1 64 . PHE . 4695 1 65 . GLY . 4695 1 66 . VAL . 4695 1 67 . THR . 4695 1 68 . VAL . 4695 1 69 . LEU . 4695 1 70 . THR . 4695 1 71 . ALA . 4695 1 72 . LEU . 4695 1 73 . GLY . 4695 1 74 . ALA . 4695 1 75 . ILE . 4695 1 76 . LEU . 4695 1 77 . LYS . 4695 1 78 . LYS . 4695 1 79 . LYS . 4695 1 80 . GLY . 4695 1 81 . HIS . 4695 1 82 . HIS . 4695 1 83 . GLU . 4695 1 84 . ALA . 4695 1 85 . GLU . 4695 1 86 . LEU . 4695 1 87 . LYS . 4695 1 88 . PRO . 4695 1 89 . LEU . 4695 1 90 . ALA . 4695 1 91 . GLN . 4695 1 92 . SER . 4695 1 93 . HIS . 4695 1 94 . ALA . 4695 1 95 . THR . 4695 1 96 . LYS . 4695 1 97 . HIS . 4695 1 98 . LYS . 4695 1 99 . ILE . 4695 1 100 . PRO . 4695 1 101 . ILE . 4695 1 102 . LYS . 4695 1 103 . TYR . 4695 1 104 . LEU . 4695 1 105 . GLU . 4695 1 106 . PHE . 4695 1 107 . ILE . 4695 1 108 . SER . 4695 1 109 . GLU . 4695 1 110 . ALA . 4695 1 111 . ILE . 4695 1 112 . ILE . 4695 1 113 . HIS . 4695 1 114 . VAL . 4695 1 115 . LEU . 4695 1 116 . HIS . 4695 1 117 . SER . 4695 1 118 . ARG . 4695 1 119 . HIS . 4695 1 120 . PRO . 4695 1 121 . GLY . 4695 1 122 . ASP . 4695 1 123 . PHE . 4695 1 124 . GLY . 4695 1 125 . ALA . 4695 1 126 . ASP . 4695 1 127 . ALA . 4695 1 128 . GLN . 4695 1 129 . GLY . 4695 1 130 . ALA . 4695 1 131 . MET . 4695 1 132 . ASN . 4695 1 133 . LYS . 4695 1 134 . ALA . 4695 1 135 . LEU . 4695 1 136 . GLU . 4695 1 137 . LEU . 4695 1 138 . PHE . 4695 1 139 . ARG . 4695 1 140 . LYS . 4695 1 141 . ASP . 4695 1 142 . ILE . 4695 1 143 . ALA . 4695 1 144 . ALA . 4695 1 145 . LYS . 4695 1 146 . TYR . 4695 1 147 . LYS . 4695 1 148 . GLU . 4695 1 149 . LEU . 4695 1 150 . GLY . 4695 1 151 . TYR . 4695 1 152 . GLN . 4695 1 153 . GLY . 4695 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 4695 1 . LEU 2 2 4695 1 . SER 3 3 4695 1 . GLU 4 4 4695 1 . GLY 5 5 4695 1 . GLU 6 6 4695 1 . TRP 7 7 4695 1 . GLN 8 8 4695 1 . LEU 9 9 4695 1 . VAL 10 10 4695 1 . LEU 11 11 4695 1 . HIS 12 12 4695 1 . VAL 13 13 4695 1 . TRP 14 14 4695 1 . ALA 15 15 4695 1 . LYS 16 16 4695 1 . VAL 17 17 4695 1 . GLU 18 18 4695 1 . ALA 19 19 4695 1 . ASP 20 20 4695 1 . VAL 21 21 4695 1 . ALA 22 22 4695 1 . GLY 23 23 4695 1 . HIS 24 24 4695 1 . GLY 25 25 4695 1 . GLN 26 26 4695 1 . ASP 27 27 4695 1 . ILE 28 28 4695 1 . LEU 29 29 4695 1 . ILE 30 30 4695 1 . ARG 31 31 4695 1 . LEU 32 32 4695 1 . PHE 33 33 4695 1 . LYS 34 34 4695 1 . SER 35 35 4695 1 . HIS 36 36 4695 1 . PRO 37 37 4695 1 . GLU 38 38 4695 1 . THR 39 39 4695 1 . LEU 40 40 4695 1 . GLU 41 41 4695 1 . LYS 42 42 4695 1 . PHE 43 43 4695 1 . ASP 44 44 4695 1 . ARG 45 45 4695 1 . PHE 46 46 4695 1 . LYS 47 47 4695 1 . HIS 48 48 4695 1 . LEU 49 49 4695 1 . LYS 50 50 4695 1 . THR 51 51 4695 1 . GLU 52 52 4695 1 . ALA 53 53 4695 1 . GLU 54 54 4695 1 . MET 55 55 4695 1 . LYS 56 56 4695 1 . ALA 57 57 4695 1 . SER 58 58 4695 1 . GLU 59 59 4695 1 . ASP 60 60 4695 1 . LEU 61 61 4695 1 . LYS 62 62 4695 1 . LYS 63 63 4695 1 . PHE 64 64 4695 1 . GLY 65 65 4695 1 . VAL 66 66 4695 1 . THR 67 67 4695 1 . VAL 68 68 4695 1 . LEU 69 69 4695 1 . THR 70 70 4695 1 . ALA 71 71 4695 1 . LEU 72 72 4695 1 . GLY 73 73 4695 1 . ALA 74 74 4695 1 . ILE 75 75 4695 1 . LEU 76 76 4695 1 . LYS 77 77 4695 1 . LYS 78 78 4695 1 . LYS 79 79 4695 1 . GLY 80 80 4695 1 . HIS 81 81 4695 1 . HIS 82 82 4695 1 . GLU 83 83 4695 1 . ALA 84 84 4695 1 . GLU 85 85 4695 1 . LEU 86 86 4695 1 . LYS 87 87 4695 1 . PRO 88 88 4695 1 . LEU 89 89 4695 1 . ALA 90 90 4695 1 . GLN 91 91 4695 1 . SER 92 92 4695 1 . HIS 93 93 4695 1 . ALA 94 94 4695 1 . THR 95 95 4695 1 . LYS 96 96 4695 1 . HIS 97 97 4695 1 . LYS 98 98 4695 1 . ILE 99 99 4695 1 . PRO 100 100 4695 1 . ILE 101 101 4695 1 . LYS 102 102 4695 1 . TYR 103 103 4695 1 . LEU 104 104 4695 1 . GLU 105 105 4695 1 . PHE 106 106 4695 1 . ILE 107 107 4695 1 . SER 108 108 4695 1 . GLU 109 109 4695 1 . ALA 110 110 4695 1 . ILE 111 111 4695 1 . ILE 112 112 4695 1 . HIS 113 113 4695 1 . VAL 114 114 4695 1 . LEU 115 115 4695 1 . HIS 116 116 4695 1 . SER 117 117 4695 1 . ARG 118 118 4695 1 . HIS 119 119 4695 1 . PRO 120 120 4695 1 . GLY 121 121 4695 1 . ASP 122 122 4695 1 . PHE 123 123 4695 1 . GLY 124 124 4695 1 . ALA 125 125 4695 1 . ASP 126 126 4695 1 . ALA 127 127 4695 1 . GLN 128 128 4695 1 . GLY 129 129 4695 1 . ALA 130 130 4695 1 . MET 131 131 4695 1 . ASN 132 132 4695 1 . LYS 133 133 4695 1 . ALA 134 134 4695 1 . LEU 135 135 4695 1 . GLU 136 136 4695 1 . LEU 137 137 4695 1 . PHE 138 138 4695 1 . ARG 139 139 4695 1 . LYS 140 140 4695 1 . ASP 141 141 4695 1 . ILE 142 142 4695 1 . ALA 143 143 4695 1 . ALA 144 144 4695 1 . LYS 145 145 4695 1 . TYR 146 146 4695 1 . LYS 147 147 4695 1 . GLU 148 148 4695 1 . LEU 149 149 4695 1 . GLY 150 150 4695 1 . TYR 151 151 4695 1 . GLN 152 152 4695 1 . GLY 153 153 4695 1 stop_ save_ save_HEA _Entity.Sf_category entity _Entity.Sf_framecode HEA _Entity.Entry_ID 4695 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEA _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 HEA _Entity.Nonpolymer_comp_label $chem_comp_HEA _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 ; heme appears normally bound to the mutant protein, despite the mutation of the distal histidine H64 to Phe. Heme contains low spin Fe(II) ; _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 . HEA . 4695 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 4695 _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 $Mb . 9755 organism . 'Physeter catodon' 'sperm whale' . . Eukaryota Metazoa Physeter catodon . . . . . . . . . . . . . . . . . . . . . 4695 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 4695 _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 $Mb . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . 'site-specific mutation made using PCR' . . 4695 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEA _Chem_comp.Entry_ID 4695 _Chem_comp.ID HEA _Chem_comp.Provenance . _Chem_comp.Name HEME-A _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEA _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-08-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEA _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 'C49 H56 Fe N4 O6' _Chem_comp.Formula_weight 852.837 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1OCR _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 Thu Aug 25 14:51:05 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.7.2 4695 HEA Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 4695 HEA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES_CANONICAL CACTVS 3.370 4695 HEA CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O SMILES CACTVS 3.370 4695 HEA InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 InChI InChI 1.03 4695 HEA O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C SMILES ACDLabs 12.01 4695 HEA ZGGYGTCPXNDTRV-PRYGPKJJSA-L InChIKey InChI 1.03 4695 HEA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID [3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 4695 HEA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . R 0 . . . . no no . . . . 128.545 . 329.698 . 187.689 . -2.035 -0.778 -0.637 1 . 4695 HEA CHA . CHA . . C . . N 0 . . . . no no . . . . 128.777 . 327.941 . 184.851 . -4.034 1.531 0.174 2 . 4695 HEA CHB . CHB . . C . . N 0 . . . . no no . . . . 126.567 . 331.953 . 186.154 . -3.161 -2.681 1.619 3 . 4695 HEA CHC . CHC . . C . . N 0 . . . . no no . . . . 128.068 . 331.331 . 190.689 . -0.115 -3.119 -1.540 4 . 4695 HEA CHD . CHD . . C . . N 0 . . . . no no . . . . 130.271 . 327.377 . 189.354 . -1.091 1.037 -3.048 5 . 4695 HEA NA . NA . . N . . S 0 . . . . no no . . . . 127.802 . 329.891 . 185.853 . -3.725 -0.878 0.114 6 . 4695 HEA C1A . C1A . . C . . N 0 . . . . no no . . . . 127.900 . 328.972 . 184.815 . -4.533 0.233 0.308 7 . 4695 HEA C2A . C2A . . C . . N 0 . . . . no no . . . . 127.053 . 329.314 . 183.685 . -5.745 -0.339 0.671 8 . 4695 HEA C3A . C3A . . C . . N 0 . . . . no no . . . . 126.384 . 330.462 . 184.050 . -5.496 -1.674 1.065 9 . 4695 HEA C4A . C4A . . C . . N 0 . . . . no no . . . . 126.860 . 330.806 . 185.399 . -4.102 -1.870 0.988 10 . 4695 HEA CMA . CMA . . C . . N 0 . . . . no no . . . . 125.407 . 331.078 . 183.320 . -6.496 -2.665 1.477 11 . 4695 HEA OMA . OMA . . O . . N 0 . . . . no no . . . . 124.830 . 332.030 . 183.777 . -6.148 -3.783 1.793 12 . 4695 HEA CAA . CAA . . C . . N 0 . . . . no no . . . . 127.033 . 328.526 . 182.352 . -7.089 0.343 0.649 13 . 4695 HEA CBA . CBA . . C . . N 0 . . . . no no . . . . 127.690 . 329.233 . 181.156 . -7.290 1.115 1.955 14 . 4695 HEA CGA . CGA . . C . . N 0 . . . . no no . . . . 127.839 . 328.343 . 179.926 . -8.634 1.797 1.933 15 . 4695 HEA O1A . O1A . . O . . N 0 . . . . no no . . . . 127.728 . 328.874 . 178.808 . -9.356 1.677 0.972 16 . 4695 HEA O2A . O2A . . O . . N 0 . . . . no no . . . . 128.071 . 327.128 . 180.066 . -9.028 2.537 2.981 17 . 4695 HEA NB . NB . . N . . S 0 . . . . no no . . . . 127.621 . 331.328 . 188.282 . -1.186 -2.079 0.357 18 . 4695 HEA C1B . C1B . . C . . N 0 . . . . no no . . . . 126.775 . 332.107 . 187.534 . -1.770 -2.700 1.397 19 . 4695 HEA C2B . C2B . . C . . N 0 . . . . no no . . . . 126.214 . 333.199 . 188.303 . -0.660 -3.417 2.016 20 . 4695 HEA C3B . C3B . . C . . N 0 . . . . no no . . . . 126.686 . 333.078 . 189.579 . 0.285 -3.566 1.026 21 . 4695 HEA C4B . C4B . . C . . N 0 . . . . no no . . . . 127.545 . 331.877 . 189.554 . -0.280 -2.928 -0.160 22 . 4695 HEA CMB . CMB . . C . . N 0 . . . . no no . . . . 125.331 . 334.279 . 187.785 . -0.567 -3.895 3.442 23 . 4695 HEA NC . NC . . N . . N 0 . . . . yes no . . . . 128.993 . 329.369 . 189.641 . -1.441 -1.243 -2.328 24 . 4695 HEA C1C . C1C . . C . . N 0 . . . . yes no . . . . 128.677 . 330.137 . 190.751 . -0.688 -2.379 -2.580 25 . 4695 HEA C2C . C2C . . C . . N 0 . . . . yes no . . . . 129.218 . 329.578 . 191.967 . -0.680 -2.427 -3.967 26 . 4695 HEA C3C . C3C . . C . . N 0 . . . . yes no . . . . 129.831 . 328.436 . 191.612 . -1.043 -1.151 -4.451 27 . 4695 HEA C4C . C4C . . C . . N 0 . . . . yes no . . . . 129.705 . 328.346 . 190.155 . -1.210 -0.321 -3.328 28 . 4695 HEA CMC . CMC . . C . . N 0 . . . . no no . . . . 128.984 . 330.119 . 193.347 . -0.343 -3.630 -4.809 29 . 4695 HEA CAC . CAC . . C . . N 0 . . . . no no . . . . 130.421 . 327.411 . 192.494 . -1.214 -0.763 -5.863 30 . 4695 HEA CBC . CBC . . C . . N 0 . . . . no no . . . . 131.243 . 327.686 . 193.503 . -0.267 -1.050 -6.750 31 . 4695 HEA ND . ND . . N . . R 0 . . . . no no . . . . 129.330 . 328.008 . 187.225 . -1.856 1.053 -0.752 32 . 4695 HEA C1D . C1D . . C . . N 0 . . . . no no . . . . 129.950 . 327.096 . 188.037 . -1.285 1.669 -1.801 33 . 4695 HEA C2D . C2D . . C . . N 0 . . . . no no . . . . 130.286 . 325.844 . 187.305 . -1.115 3.034 -1.321 34 . 4695 HEA C3D . C3D . . C . . N 0 . . . . no no . . . . 129.868 . 326.074 . 186.027 . -2.040 3.191 -0.310 35 . 4695 HEA C4D . C4D . . C . . N 0 . . . . no no . . . . 129.257 . 327.370 . 186.005 . -2.737 1.914 -0.215 36 . 4695 HEA CMD . CMD . . C . . N 0 . . . . no no . . . . 131.020 . 324.567 . 187.784 . -0.132 4.061 -1.823 37 . 4695 HEA CAD . CAD . . C . . N 0 . . . . no no . . . . 130.226 . 325.294 . 184.755 . -2.281 4.425 0.522 38 . 4695 HEA CBD . CBD . . C . . N 0 . . . . no no . . . . 129.665 . 323.926 . 184.738 . -3.421 5.239 -0.092 39 . 4695 HEA CGD . CGD . . C . . N 0 . . . . no no . . . . 129.962 . 323.214 . 183.475 . -3.662 6.472 0.740 40 . 4695 HEA O1D . O1D . . O . . N 0 . . . . no no . . . . 129.305 . 323.556 . 182.469 . -2.990 6.679 1.723 41 . 4695 HEA O2D . O2D . . O . . N 0 . . . . no no . . . . 130.828 . 322.310 . 183.503 . -4.623 7.342 0.389 42 . 4695 HEA C11 . C11 . . C . . S 0 . . . . no no . . . . 126.314 . 333.947 . 190.754 . 1.625 -4.247 1.142 43 . 4695 HEA O11 . O11 . . O . . N 0 . . . . no no . . . . 126.033 . 333.109 . 191.884 . 1.733 -5.260 0.140 44 . 4695 HEA C12 . C12 . . C . . N 0 . . . . no no . . . . 127.452 . 334.845 . 191.216 . 2.739 -3.216 0.947 45 . 4695 HEA C13 . C13 . . C . . N 0 . . . . no no . . . . 127.021 . 335.941 . 192.171 . 4.096 -3.880 1.187 46 . 4695 HEA C14 . C14 . . C . . N 0 . . . . no no . . . . 128.227 . 336.670 . 192.701 . 5.193 -2.865 0.995 47 . 4695 HEA C15 . C15 . . C . . N 0 . . . . no no . . . . 128.497 . 337.942 . 192.379 . 6.015 -2.595 1.979 48 . 4695 HEA C16 . C16 . . C . . N 0 . . . . no no . . . . 129.628 . 338.727 . 192.934 . 7.191 -1.680 1.749 49 . 4695 HEA C17 . C17 . . C . . N 0 . . . . no no . . . . 129.364 . 339.372 . 194.306 . 6.815 -0.254 2.155 50 . 4695 HEA C18 . C18 . . C . . N 0 . . . . no no . . . . 128.313 . 340.452 . 194.277 . 7.991 0.660 1.925 51 . 4695 HEA C19 . C19 . . C . . N 0 . . . . no no . . . . 128.561 . 341.766 . 194.447 . 7.876 1.683 1.115 52 . 4695 HEA C20 . C20 . . C . . N 0 . . . . no no . . . . 127.397 . 342.673 . 194.363 . 9.006 2.672 0.986 53 . 4695 HEA C21 . C21 . . C . . N 0 . . . . no no . . . . 127.391 . 343.552 . 193.140 . 9.884 2.290 -0.208 54 . 4695 HEA C22 . C22 . . C . . N 0 . . . . no no . . . . 127.152 . 342.788 . 191.844 . 11.014 3.279 -0.337 55 . 4695 HEA C23 . C23 . . C . . N 0 . . . . no no . . . . 126.404 . 343.224 . 190.797 . 12.253 2.881 -0.189 56 . 4695 HEA C24 . C24 . . C . . N 0 . . . . no no . . . . 125.405 . 344.339 . 190.899 . 12.543 1.465 0.237 57 . 4695 HEA C25 . C25 . . C . . N 0 . . . . no no . . . . 126.560 . 342.627 . 189.437 . 13.388 3.839 -0.444 58 . 4695 HEA C26 . C26 . . C . . N 0 . . . . no no . . . . 127.589 . 338.640 . 191.413 . 5.785 -3.198 3.341 59 . 4695 HEA C27 . C27 . . C . . N 0 . . . . no no . . . . 129.872 . 342.428 . 194.867 . 6.615 1.871 0.312 60 . 4695 HEA HHA . HHA . . H . . N 0 . . . . no no . . . . 129.122 . 327.541 . 183.909 . -4.724 2.333 0.392 61 . 4695 HEA HHB . HHB . . H . . N 0 . . . . no no . . . . 126.143 . 332.794 . 185.625 . -3.539 -3.371 2.359 62 . 4695 HEA HHC . HHC . . H . . N 0 . . . . no no . . . . 127.986 . 331.900 . 191.603 . 0.530 -3.934 -1.834 63 . 4695 HEA HHD . HHD . . H . . N 0 . . . . no no . . . . 131.047 . 326.773 . 189.801 . -0.820 1.677 -3.875 64 . 4695 HEA HMA . HMA . . H . . N 0 . . . . no no . . . . 125.153 . 330.712 . 182.336 . -7.543 -2.399 1.497 65 . 4695 HEA HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 127.574 . 327.583 . 182.517 . -7.132 1.034 -0.192 66 . 4695 HEA HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 125.980 . 328.344 . 182.091 . -7.874 -0.406 0.545 67 . 4695 HEA HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 127.063 . 330.094 . 180.881 . -7.247 0.424 2.796 68 . 4695 HEA HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 128.693 . 329.563 . 181.463 . -6.504 1.864 2.059 69 . 4695 HEA H2A . H2A . . H . . N 0 . . . . no no . . . . 128.141 . 326.718 . 179.212 . -9.898 2.954 2.921 70 . 4695 HEA HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 125.067 . 334.962 . 188.605 . -1.477 -3.623 3.976 71 . 4695 HEA HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 125.859 . 334.838 . 186.998 . -0.447 -4.978 3.456 72 . 4695 HEA HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 124.415 . 333.835 . 187.368 . 0.291 -3.428 3.927 73 . 4695 HEA HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 128.055 . 329.695 . 193.755 . -1.250 -4.200 -5.008 74 . 4695 HEA HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 129.828 . 329.844 . 193.996 . 0.094 -3.302 -5.752 75 . 4695 HEA HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 128.898 . 331.215 . 193.301 . 0.372 -4.258 -4.276 76 . 4695 HEA HAC . HAC . . H . . N 0 . . . . no no . . . . 130.171 . 326.377 . 192.310 . -2.109 -0.246 -6.176 77 . 4695 HEA HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 131.639 . 326.886 . 194.110 . -0.392 -0.765 -7.784 78 . 4695 HEA HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 131.514 . 328.710 . 193.715 . 0.628 -1.567 -6.436 79 . 4695 HEA HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 131.083 . 323.847 . 186.955 . -0.587 4.636 -2.629 80 . 4695 HEA HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 132.034 . 324.831 . 188.118 . 0.142 4.731 -1.008 81 . 4695 HEA HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 130.464 . 324.116 . 188.619 . 0.761 3.557 -2.195 82 . 4695 HEA HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 129.826 . 325.842 . 183.889 . -2.549 4.132 1.537 83 . 4695 HEA HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 131.322 . 325.219 . 184.693 . -1.374 5.029 0.545 84 . 4695 HEA HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 130.103 . 323.358 . 185.572 . -3.154 5.532 -1.107 85 . 4695 HEA HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 128.573 . 323.994 . 184.853 . -4.328 4.634 -0.115 86 . 4695 HEA H2D . H2D . . H . . N 0 . . . . no no . . . . 130.910 . 321.922 . 182.640 . -4.740 8.118 0.954 87 . 4695 HEA H11 . H11 . . H . . N 0 . . . . no no . . . . 125.461 . 334.556 . 190.421 . 1.718 -4.700 2.129 88 . 4695 HEA HO1 . HO1 . . H . . N 0 . . . . no no . . . . 125.798 . 333.650 . 192.629 . 1.659 -4.927 -0.765 89 . 4695 HEA H121 . H121 . . H . . N 0 . . . . no no . . . . 128.193 . 334.217 . 191.731 . 2.700 -2.827 -0.071 90 . 4695 HEA H122 . H122 . . H . . N 0 . . . . no no . . . . 127.892 . 335.321 . 190.327 . 2.605 -2.397 1.654 91 . 4695 HEA H131 . H131 . . H . . N 0 . . . . no no . . . . 126.372 . 336.652 . 191.638 . 4.135 -4.269 2.205 92 . 4695 HEA H132 . H132 . . H . . N 0 . . . . no no . . . . 126.469 . 335.494 . 193.011 . 4.231 -4.699 0.480 93 . 4695 HEA H14 . H14 . . H . . N 0 . . . . no no . . . . 128.900 . 336.148 . 193.366 . 5.302 -2.360 0.047 94 . 4695 HEA H161 . H161 . . H . . N 0 . . . . no no . . . . 130.484 . 338.045 . 193.046 . 8.036 -2.018 2.348 95 . 4695 HEA H162 . H162 . . H . . N 0 . . . . no no . . . . 129.853 . 339.536 . 192.223 . 7.464 -1.697 0.693 96 . 4695 HEA H171 . H171 . . H . . N 0 . . . . no no . . . . 129.024 . 338.584 . 194.994 . 5.970 0.084 1.556 97 . 4695 HEA H172 . H172 . . H . . N 0 . . . . no no . . . . 130.304 . 339.821 . 194.659 . 6.543 -0.237 3.211 98 . 4695 HEA H18 . H18 . . H . . N 0 . . . . no no . . . . 127.289 . 340.152 . 194.108 . 8.928 0.472 2.429 99 . 4695 HEA H201 . H201 . . H . . N 0 . . . . no no . . . . 126.487 . 342.056 . 194.342 . 8.599 3.671 0.832 100 . 4695 HEA H202 . H202 . . H . . N 0 . . . . no no . . . . 127.410 . 343.324 . 195.249 . 9.606 2.660 1.896 101 . 4695 HEA H211 . H211 . . H . . N 0 . . . . no no . . . . 126.586 . 344.293 . 193.254 . 10.291 1.291 -0.055 102 . 4695 HEA H212 . H212 . . H . . N 0 . . . . no no . . . . 128.370 . 344.048 . 193.070 . 9.284 2.303 -1.118 103 . 4695 HEA H22 . H22 . . H . . N 0 . . . . no no . . . . 127.616 . 341.818 . 191.749 . 10.802 4.316 -0.553 104 . 4695 HEA H241 . H241 . . H . . N 0 . . . . no no . . . . 124.933 . 344.500 . 189.918 . 12.545 0.816 -0.638 105 . 4695 HEA H242 . H242 . . H . . N 0 . . . . no no . . . . 124.634 . 344.074 . 191.637 . 13.519 1.425 0.722 106 . 4695 HEA H243 . H243 . . H . . N 0 . . . . no no . . . . 125.915 . 345.260 . 191.216 . 11.776 1.131 0.936 107 . 4695 HEA H251 . H251 . . H . . N 0 . . . . no no . . . . 125.867 . 343.118 . 188.739 . 12.986 4.808 -0.740 108 . 4695 HEA H252 . H252 . . H . . N 0 . . . . no no . . . . 127.594 . 342.771 . 189.090 . 13.978 3.954 0.465 109 . 4695 HEA H253 . H253 . . H . . N 0 . . . . no no . . . . 126.335 . 341.551 . 189.481 . 14.020 3.449 -1.241 110 . 4695 HEA H261 . H261 . . H . . N 0 . . . . no no . . . . 127.943 . 339.669 . 191.254 . 6.230 -4.192 3.377 111 . 4695 HEA H262 . H262 . . H . . N 0 . . . . no no . . . . 127.589 . 338.100 . 190.455 . 6.244 -2.566 4.100 112 . 4695 HEA H263 . H263 . . H . . N 0 . . . . no no . . . . 126.568 . 338.663 . 191.821 . 4.714 -3.272 3.528 113 . 4695 HEA H271 . H271 . . H . . N 0 . . . . no no . . . . 129.735 . 343.519 . 194.911 . 5.875 2.397 0.915 114 . 4695 HEA H272 . H272 . . H . . N 0 . . . . no no . . . . 130.170 . 342.055 . 195.858 . 6.837 2.454 -0.581 115 . 4695 HEA H273 . H273 . . H . . N 0 . . . . no no . . . . 130.656 . 342.187 . 194.134 . 6.221 0.897 0.022 116 . 4695 HEA 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 no N 1 . 4695 HEA 2 . SING FE NB no N 2 . 4695 HEA 3 . SING FE NC no N 3 . 4695 HEA 4 . SING FE ND no N 4 . 4695 HEA 5 . DOUB CHA C1A no N 5 . 4695 HEA 6 . SING CHA C4D no N 6 . 4695 HEA 7 . SING CHA HHA no N 7 . 4695 HEA 8 . DOUB CHB C4A no N 8 . 4695 HEA 9 . SING CHB C1B no N 9 . 4695 HEA 10 . SING CHB HHB no N 10 . 4695 HEA 11 . DOUB CHC C4B no N 11 . 4695 HEA 12 . SING CHC C1C no N 12 . 4695 HEA 13 . SING CHC HHC no N 13 . 4695 HEA 14 . SING CHD C4C no N 14 . 4695 HEA 15 . DOUB CHD C1D no N 15 . 4695 HEA 16 . SING CHD HHD no N 16 . 4695 HEA 17 . SING NA C1A yes N 17 . 4695 HEA 18 . SING NA C4A yes N 18 . 4695 HEA 19 . SING C1A C2A yes N 19 . 4695 HEA 20 . DOUB C2A C3A yes N 20 . 4695 HEA 21 . SING C2A CAA no N 21 . 4695 HEA 22 . SING C3A C4A yes N 22 . 4695 HEA 23 . SING C3A CMA no N 23 . 4695 HEA 24 . DOUB CMA OMA no N 24 . 4695 HEA 25 . SING CMA HMA no N 25 . 4695 HEA 26 . SING CAA CBA no N 26 . 4695 HEA 27 . SING CAA HAA1 no N 27 . 4695 HEA 28 . SING CAA HAA2 no N 28 . 4695 HEA 29 . SING CBA CGA no N 29 . 4695 HEA 30 . SING CBA HBA1 no N 30 . 4695 HEA 31 . SING CBA HBA2 no N 31 . 4695 HEA 32 . DOUB CGA O1A no N 32 . 4695 HEA 33 . SING CGA O2A no N 33 . 4695 HEA 34 . SING O2A H2A no N 34 . 4695 HEA 35 . DOUB NB C1B no N 35 . 4695 HEA 36 . SING NB C4B no N 36 . 4695 HEA 37 . SING C1B C2B no N 37 . 4695 HEA 38 . DOUB C2B C3B no N 38 . 4695 HEA 39 . SING C2B CMB no N 39 . 4695 HEA 40 . SING C3B C4B no N 40 . 4695 HEA 41 . SING C3B C11 no N 41 . 4695 HEA 42 . SING CMB HMB1 no N 42 . 4695 HEA 43 . SING CMB HMB2 no N 43 . 4695 HEA 44 . SING CMB HMB3 no N 44 . 4695 HEA 45 . SING NC C1C yes N 45 . 4695 HEA 46 . SING NC C4C yes N 46 . 4695 HEA 47 . DOUB C1C C2C yes N 47 . 4695 HEA 48 . SING C2C C3C yes N 48 . 4695 HEA 49 . SING C2C CMC no N 49 . 4695 HEA 50 . DOUB C3C C4C yes N 50 . 4695 HEA 51 . SING C3C CAC no N 51 . 4695 HEA 52 . SING CMC HMC1 no N 52 . 4695 HEA 53 . SING CMC HMC2 no N 53 . 4695 HEA 54 . SING CMC HMC3 no N 54 . 4695 HEA 55 . DOUB CAC CBC no N 55 . 4695 HEA 56 . SING CAC HAC no N 56 . 4695 HEA 57 . SING CBC HBC1 no N 57 . 4695 HEA 58 . SING CBC HBC2 no N 58 . 4695 HEA 59 . SING ND C1D no N 59 . 4695 HEA 60 . DOUB ND C4D no N 60 . 4695 HEA 61 . SING C1D C2D no N 61 . 4695 HEA 62 . DOUB C2D C3D no N 62 . 4695 HEA 63 . SING C2D CMD no N 63 . 4695 HEA 64 . SING C3D C4D no N 64 . 4695 HEA 65 . SING C3D CAD no N 65 . 4695 HEA 66 . SING CMD HMD1 no N 66 . 4695 HEA 67 . SING CMD HMD2 no N 67 . 4695 HEA 68 . SING CMD HMD3 no N 68 . 4695 HEA 69 . SING CAD CBD no N 69 . 4695 HEA 70 . SING CAD HAD1 no N 70 . 4695 HEA 71 . SING CAD HAD2 no N 71 . 4695 HEA 72 . SING CBD CGD no N 72 . 4695 HEA 73 . SING CBD HBD1 no N 73 . 4695 HEA 74 . SING CBD HBD2 no N 74 . 4695 HEA 75 . DOUB CGD O1D no N 75 . 4695 HEA 76 . SING CGD O2D no N 76 . 4695 HEA 77 . SING O2D H2D no N 77 . 4695 HEA 78 . SING C11 O11 no N 78 . 4695 HEA 79 . SING C11 C12 no N 79 . 4695 HEA 80 . SING C11 H11 no N 80 . 4695 HEA 81 . SING O11 HO1 no N 81 . 4695 HEA 82 . SING C12 C13 no N 82 . 4695 HEA 83 . SING C12 H121 no N 83 . 4695 HEA 84 . SING C12 H122 no N 84 . 4695 HEA 85 . SING C13 C14 no N 85 . 4695 HEA 86 . SING C13 H131 no N 86 . 4695 HEA 87 . SING C13 H132 no N 87 . 4695 HEA 88 . DOUB C14 C15 no E 88 . 4695 HEA 89 . SING C14 H14 no N 89 . 4695 HEA 90 . SING C15 C16 no N 90 . 4695 HEA 91 . SING C15 C26 no N 91 . 4695 HEA 92 . SING C16 C17 no N 92 . 4695 HEA 93 . SING C16 H161 no N 93 . 4695 HEA 94 . SING C16 H162 no N 94 . 4695 HEA 95 . SING C17 C18 no N 95 . 4695 HEA 96 . SING C17 H171 no N 96 . 4695 HEA 97 . SING C17 H172 no N 97 . 4695 HEA 98 . DOUB C18 C19 no E 98 . 4695 HEA 99 . SING C18 H18 no N 99 . 4695 HEA 100 . SING C19 C20 no N 100 . 4695 HEA 101 . SING C19 C27 no N 101 . 4695 HEA 102 . SING C20 C21 no N 102 . 4695 HEA 103 . SING C20 H201 no N 103 . 4695 HEA 104 . SING C20 H202 no N 104 . 4695 HEA 105 . SING C21 C22 no N 105 . 4695 HEA 106 . SING C21 H211 no N 106 . 4695 HEA 107 . SING C21 H212 no N 107 . 4695 HEA 108 . DOUB C22 C23 no N 108 . 4695 HEA 109 . SING C22 H22 no N 109 . 4695 HEA 110 . SING C23 C24 no N 110 . 4695 HEA 111 . SING C23 C25 no N 111 . 4695 HEA 112 . SING C24 H241 no N 112 . 4695 HEA 113 . SING C24 H242 no N 113 . 4695 HEA 114 . SING C24 H243 no N 114 . 4695 HEA 115 . SING C25 H251 no N 115 . 4695 HEA 116 . SING C25 H252 no N 116 . 4695 HEA 117 . SING C25 H253 no N 117 . 4695 HEA 118 . SING C26 H261 no N 118 . 4695 HEA 119 . SING C26 H262 no N 119 . 4695 HEA 120 . SING C26 H263 no N 120 . 4695 HEA 121 . SING C27 H271 no N 121 . 4695 HEA 122 . SING C27 H272 no N 122 . 4695 HEA 123 . SING C27 H273 no N 123 . 4695 HEA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4695 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 myoglobin '[U-95% 13C; U-90% 15N]' . . 1 $Mb . . 1 0.5 1.5 mM . . . . 4695 1 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 4695 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 0.2 pH 4695 1 temperature 308 0.5 K 4695 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4695 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'process and plot spectra' 4695 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 4695 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'process and plot' 4695 2 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 4695 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4695 _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 AMX . 500 . . . 4695 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 4695 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4695 1 2 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4695 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4695 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4695 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4695 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4695 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4695 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4695 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL CA C 13 59.9 0.2 . 1 . . . . . . . . 4695 1 2 . 1 1 1 1 VAL CB C 13 32.5 0.2 . 1 . . . . . . . . 4695 1 3 . 1 1 2 2 LEU H H 1 8.33 0.02 . 1 . . . . . . . . 4695 1 4 . 1 1 2 2 LEU CA C 13 54.2 0.2 . 1 . . . . . . . . 4695 1 5 . 1 1 2 2 LEU CB C 13 32.5 0.2 . 1 . . . . . . . . 4695 1 6 . 1 1 2 2 LEU N N 15 126.1 0.1 . 1 . . . . . . . . 4695 1 7 . 1 1 3 3 SER H H 1 9.13 0.02 . 1 . . . . . . . . 4695 1 8 . 1 1 3 3 SER CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 9 . 1 1 3 3 SER CB C 13 64.3 0.2 . 1 . . . . . . . . 4695 1 10 . 1 1 3 3 SER N N 15 117.6 0.1 . 1 . . . . . . . . 4695 1 11 . 1 1 4 4 GLU H H 1 9.13 0.02 . 1 . . . . . . . . 4695 1 12 . 1 1 4 4 GLU CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 13 . 1 1 4 4 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 14 . 1 1 4 4 GLU N N 15 121.2 0.1 . 1 . . . . . . . . 4695 1 15 . 1 1 5 5 GLY H H 1 8.64 0.02 . 1 . . . . . . . . 4695 1 16 . 1 1 5 5 GLY CA C 13 44.9 0.2 . 1 . . . . . . . . 4695 1 17 . 1 1 5 5 GLY N N 15 106.0 0.2 . 1 . . . . . . . . 4695 1 18 . 1 1 6 6 GLU H H 1 7.80 0.02 . 1 . . . . . . . . 4695 1 19 . 1 1 6 6 GLU CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 20 . 1 1 6 6 GLU CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 21 . 1 1 6 6 GLU N N 15 122.7 0.1 . 1 . . . . . . . . 4695 1 22 . 1 1 7 7 TRP H H 1 8.55 0.02 . 1 . . . . . . . . 4695 1 23 . 1 1 7 7 TRP CA C 13 58.9 0.2 . 1 . . . . . . . . 4695 1 24 . 1 1 7 7 TRP CB C 13 28.3 0.2 . 1 . . . . . . . . 4695 1 25 . 1 1 7 7 TRP N N 15 118.9 0.1 . 1 . . . . . . . . 4695 1 26 . 1 1 8 8 GLN H H 1 8.53 0.02 . 1 . . . . . . . . 4695 1 27 . 1 1 8 8 GLN CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 28 . 1 1 8 8 GLN CB C 13 25.8 0.2 . 1 . . . . . . . . 4695 1 29 . 1 1 8 8 GLN N N 15 116.9 0.1 . 1 . . . . . . . . 4695 1 30 . 1 1 9 9 LEU H H 1 7.60 0.02 . 1 . . . . . . . . 4695 1 31 . 1 1 9 9 LEU CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 32 . 1 1 9 9 LEU CB C 13 40.8 0.2 . 1 . . . . . . . . 4695 1 33 . 1 1 9 9 LEU N N 15 120.3 0.1 . 1 . . . . . . . . 4695 1 34 . 1 1 10 10 VAL H H 1 7.98 0.02 . 1 . . . . . . . . 4695 1 35 . 1 1 10 10 VAL CA C 13 65.1 0.2 . 1 . . . . . . . . 4695 1 36 . 1 1 10 10 VAL CB C 13 29.9 0.2 . 1 . . . . . . . . 4695 1 37 . 1 1 10 10 VAL N N 15 120.2 0.1 . 1 . . . . . . . . 4695 1 38 . 1 1 11 11 LEU H H 1 8.82 0.02 . 1 . . . . . . . . 4695 1 39 . 1 1 11 11 LEU CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 40 . 1 1 11 11 LEU CB C 13 38.2 0.2 . 1 . . . . . . . . 4695 1 41 . 1 1 11 11 LEU N N 15 118.0 0.1 . 1 . . . . . . . . 4695 1 42 . 1 1 12 12 HIS H H 1 8.61 0.02 . 1 . . . . . . . . 4695 1 43 . 1 1 12 12 HIS CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 44 . 1 1 12 12 HIS CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 45 . 1 1 12 12 HIS N N 15 120.9 0.1 . 1 . . . . . . . . 4695 1 46 . 1 1 13 13 VAL H H 1 7.91 0.02 . 1 . . . . . . . . 4695 1 47 . 1 1 13 13 VAL CA C 13 64.1 0.2 . 1 . . . . . . . . 4695 1 48 . 1 1 13 13 VAL CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 49 . 1 1 13 13 VAL N N 15 118.5 0.1 . 1 . . . . . . . . 4695 1 50 . 1 1 14 14 TRP H H 1 9.02 0.02 . 1 . . . . . . . . 4695 1 51 . 1 1 14 14 TRP CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 52 . 1 1 14 14 TRP CB C 13 26.8 0.2 . 1 . . . . . . . . 4695 1 53 . 1 1 14 14 TRP N N 15 122.2 0.1 . 1 . . . . . . . . 4695 1 54 . 1 1 15 15 ALA H H 1 7.63 0.02 . 1 . . . . . . . . 4695 1 55 . 1 1 15 15 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 56 . 1 1 15 15 ALA CB C 13 15.9 0.2 . 1 . . . . . . . . 4695 1 57 . 1 1 15 15 ALA N N 15 118.5 0.1 . 1 . . . . . . . . 4695 1 58 . 1 1 16 16 LYS H H 1 7.14 0.02 . 1 . . . . . . . . 4695 1 59 . 1 1 16 16 LYS CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 60 . 1 1 16 16 LYS CB C 13 28.3 0.2 . 1 . . . . . . . . 4695 1 61 . 1 1 16 16 LYS N N 15 115.2 0.1 . 1 . . . . . . . . 4695 1 62 . 1 1 17 17 VAL H H 1 6.70 0.02 . 1 . . . . . . . . 4695 1 63 . 1 1 17 17 VAL CA C 13 63.0 0.2 . 1 . . . . . . . . 4695 1 64 . 1 1 17 17 VAL CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 65 . 1 1 17 17 VAL N N 15 121.1 0.1 . 1 . . . . . . . . 4695 1 66 . 1 1 18 18 GLU H H 1 7.39 0.02 . 1 . . . . . . . . 4695 1 67 . 1 1 18 18 GLU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 68 . 1 1 18 18 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 69 . 1 1 18 18 GLU N N 15 114.4 0.1 . 1 . . . . . . . . 4695 1 70 . 1 1 19 19 ALA H H 1 6.82 0.02 . 1 . . . . . . . . 4695 1 71 . 1 1 19 19 ALA CA C 13 51.7 0.2 . 1 . . . . . . . . 4695 1 72 . 1 1 19 19 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4695 1 73 . 1 1 19 19 ALA N N 15 119.5 0.1 . 1 . . . . . . . . 4695 1 74 . 1 1 20 20 ASP H H 1 7.53 0.02 . 1 . . . . . . . . 4695 1 75 . 1 1 20 20 ASP CA C 13 51.1 0.2 . 1 . . . . . . . . 4695 1 76 . 1 1 20 20 ASP CB C 13 38.2 0.2 . 1 . . . . . . . . 4695 1 77 . 1 1 20 20 ASP N N 15 115.4 0.1 . 1 . . . . . . . . 4695 1 78 . 1 1 21 21 VAL H H 1 8.72 0.02 . 1 . . . . . . . . 4695 1 79 . 1 1 21 21 VAL CA C 13 65.1 0.2 . 1 . . . . . . . . 4695 1 80 . 1 1 21 21 VAL CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 81 . 1 1 21 21 VAL N N 15 129.9 0.1 . 1 . . . . . . . . 4695 1 82 . 1 1 22 22 ALA H H 1 8.51 0.02 . 1 . . . . . . . . 4695 1 83 . 1 1 22 22 ALA CA C 13 52.7 0.2 . 1 . . . . . . . . 4695 1 84 . 1 1 22 22 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 4695 1 85 . 1 1 22 22 ALA N N 15 121.8 0.1 . 1 . . . . . . . . 4695 1 86 . 1 1 23 23 GLY H H 1 8.03 0.02 . 1 . . . . . . . . 4695 1 87 . 1 1 23 23 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4695 1 88 . 1 1 23 23 GLY N N 15 105.6 0.1 . 1 . . . . . . . . 4695 1 89 . 1 1 24 24 HIS H H 1 7.53 0.02 . 1 . . . . . . . . 4695 1 90 . 1 1 24 24 HIS CA C 13 60.5 0.2 . 1 . . . . . . . . 4695 1 91 . 1 1 24 24 HIS CB C 13 26.3 0.2 . 1 . . . . . . . . 4695 1 92 . 1 1 24 24 HIS N N 15 116.0 0.1 . 1 . . . . . . . . 4695 1 93 . 1 1 25 25 GLY H H 1 8.65 0.02 . 1 . . . . . . . . 4695 1 94 . 1 1 25 25 GLY CA C 13 46.0 0.2 . 1 . . . . . . . . 4695 1 95 . 1 1 25 25 GLY N N 15 107.7 0.1 . 1 . . . . . . . . 4695 1 96 . 1 1 26 26 GLN H H 1 7.76 0.02 . 1 . . . . . . . . 4695 1 97 . 1 1 26 26 GLN CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 98 . 1 1 26 26 GLN CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 99 . 1 1 26 26 GLN N N 15 119.8 0.1 . 1 . . . . . . . . 4695 1 100 . 1 1 27 27 ASP H H 1 7.43 0.02 . 1 . . . . . . . . 4695 1 101 . 1 1 27 27 ASP CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 102 . 1 1 27 27 ASP CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 103 . 1 1 27 27 ASP N N 15 116.7 0.1 . 1 . . . . . . . . 4695 1 104 . 1 1 28 28 ILE H H 1 8.15 0.02 . 1 . . . . . . . . 4695 1 105 . 1 1 28 28 ILE CA C 13 64.1 0.2 . 1 . . . . . . . . 4695 1 106 . 1 1 28 28 ILE CB C 13 36.1 0.2 . 1 . . . . . . . . 4695 1 107 . 1 1 28 28 ILE N N 15 120.0 0.1 . 1 . . . . . . . . 4695 1 108 . 1 1 29 29 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 4695 1 109 . 1 1 29 29 LEU CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 110 . 1 1 29 29 LEU CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 111 . 1 1 29 29 LEU N N 15 118.6 0.1 . 1 . . . . . . . . 4695 1 112 . 1 1 30 30 ILE H H 1 7.88 0.02 . 1 . . . . . . . . 4695 1 113 . 1 1 30 30 ILE CA C 13 64.6 0.2 . 1 . . . . . . . . 4695 1 114 . 1 1 30 30 ILE CB C 13 35.1 0.2 . 1 . . . . . . . . 4695 1 115 . 1 1 30 30 ILE N N 15 115.7 0.1 . 1 . . . . . . . . 4695 1 116 . 1 1 31 31 ARG H H 1 7.62 0.02 . 1 . . . . . . . . 4695 1 117 . 1 1 31 31 ARG CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 118 . 1 1 31 31 ARG CB C 13 26.8 0.2 . 1 . . . . . . . . 4695 1 119 . 1 1 31 31 ARG N N 15 117.9 0.1 . 1 . . . . . . . . 4695 1 120 . 1 1 32 32 LEU H H 1 7.95 0.02 . 1 . . . . . . . . 4695 1 121 . 1 1 32 32 LEU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 122 . 1 1 32 32 LEU CB C 13 39.7 0.2 . 1 . . . . . . . . 4695 1 123 . 1 1 32 32 LEU N N 15 122.7 0.1 . 1 . . . . . . . . 4695 1 124 . 1 1 33 33 PHE H H 1 7.98 0.02 . 1 . . . . . . . . 4695 1 125 . 1 1 33 33 PHE CA C 13 54.2 0.2 . 1 . . . . . . . . 4695 1 126 . 1 1 33 33 PHE CB C 13 35.6 0.2 . 1 . . . . . . . . 4695 1 127 . 1 1 33 33 PHE N N 15 116.2 0.1 . 1 . . . . . . . . 4695 1 128 . 1 1 34 34 LYS H H 1 8.53 0.02 . 1 . . . . . . . . 4695 1 129 . 1 1 34 34 LYS CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 130 . 1 1 34 34 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 131 . 1 1 34 34 LYS N N 15 116.7 0.1 . 1 . . . . . . . . 4695 1 132 . 1 1 35 35 SER H H 1 8.16 0.02 . 1 . . . . . . . . 4695 1 133 . 1 1 35 35 SER CA C 13 62.0 0.2 . 1 . . . . . . . . 4695 1 134 . 1 1 35 35 SER CB C 13 58.9 0.2 . 1 . . . . . . . . 4695 1 135 . 1 1 35 35 SER N N 15 113.0 0.1 . 1 . . . . . . . . 4695 1 136 . 1 1 36 36 HIS H H 1 8.02 0.02 . 1 . . . . . . . . 4695 1 137 . 1 1 36 36 HIS N N 15 117.0 0.1 . 1 . . . . . . . . 4695 1 138 . 1 1 37 37 PRO CA C 13 64.5 0.2 . 1 . . . . . . . . 4695 1 139 . 1 1 37 37 PRO CB C 13 30.2 0.2 . 1 . . . . . . . . 4695 1 140 . 1 1 38 38 GLU H H 1 11.02 0.02 . 1 . . . . . . . . 4695 1 141 . 1 1 38 38 GLU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 142 . 1 1 38 38 GLU CB C 13 25.8 0.2 . 1 . . . . . . . . 4695 1 143 . 1 1 38 38 GLU N N 15 121.7 0.1 . 1 . . . . . . . . 4695 1 144 . 1 1 39 39 THR H H 1 8.74 0.02 . 1 . . . . . . . . 4695 1 145 . 1 1 39 39 THR CA C 13 63.6 0.2 . 1 . . . . . . . . 4695 1 146 . 1 1 39 39 THR CB C 13 68.2 0.2 . 1 . . . . . . . . 4695 1 147 . 1 1 39 39 THR N N 15 113.3 0.1 . 1 . . . . . . . . 4695 1 148 . 1 1 40 40 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 4695 1 149 . 1 1 40 40 LEU CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 150 . 1 1 40 40 LEU CB C 13 39.7 0.2 . 1 . . . . . . . . 4695 1 151 . 1 1 40 40 LEU N N 15 123.1 0.1 . 1 . . . . . . . . 4695 1 152 . 1 1 41 41 GLU H H 1 7.22 0.02 . 1 . . . . . . . . 4695 1 153 . 1 1 41 41 GLU CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 154 . 1 1 41 41 GLU CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 155 . 1 1 41 41 GLU N N 15 113.1 0.1 . 1 . . . . . . . . 4695 1 156 . 1 1 42 42 LYS H H 1 7.73 0.02 . 1 . . . . . . . . 4695 1 157 . 1 1 42 42 LYS CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 158 . 1 1 42 42 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 159 . 1 1 42 42 LYS N N 15 113.3 0.1 . 1 . . . . . . . . 4695 1 160 . 1 1 43 43 PHE H H 1 8.27 0.02 . 1 . . . . . . . . 4695 1 161 . 1 1 43 43 PHE CA C 13 54.2 0.2 . 1 . . . . . . . . 4695 1 162 . 1 1 43 43 PHE CB C 13 38.2 0.2 . 1 . . . . . . . . 4695 1 163 . 1 1 43 43 PHE N N 15 118.6 0.1 . 1 . . . . . . . . 4695 1 164 . 1 1 44 44 ASP H H 1 8.81 0.02 . 1 . . . . . . . . 4695 1 165 . 1 1 44 44 ASP CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 166 . 1 1 44 44 ASP CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 167 . 1 1 44 44 ASP N N 15 126.7 0.1 . 1 . . . . . . . . 4695 1 168 . 1 1 45 45 ARG H H 1 8.95 0.02 . 1 . . . . . . . . 4695 1 169 . 1 1 45 45 ARG CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 170 . 1 1 45 45 ARG CB C 13 28.9 0.2 . 1 . . . . . . . . 4695 1 171 . 1 1 45 45 ARG N N 15 114.2 0.1 . 1 . . . . . . . . 4695 1 172 . 1 1 46 46 PHE H H 1 6.93 0.02 . 1 . . . . . . . . 4695 1 173 . 1 1 46 46 PHE CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 174 . 1 1 46 46 PHE CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 175 . 1 1 46 46 PHE N N 15 112.3 0.1 . 1 . . . . . . . . 4695 1 176 . 1 1 47 47 LYS H H 1 7.58 0.02 . 1 . . . . . . . . 4695 1 177 . 1 1 47 47 LYS CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 178 . 1 1 47 47 LYS CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 179 . 1 1 47 47 LYS N N 15 116.5 0.1 . 1 . . . . . . . . 4695 1 180 . 1 1 48 48 HIS H H 1 8.29 0.02 . 1 . . . . . . . . 4695 1 181 . 1 1 48 48 HIS CA C 13 54.2 0.2 . 1 . . . . . . . . 4695 1 182 . 1 1 48 48 HIS CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 183 . 1 1 48 48 HIS N N 15 116.3 0.1 . 1 . . . . . . . . 4695 1 184 . 1 1 49 49 LEU H H 1 7.56 0.02 . 1 . . . . . . . . 4695 1 185 . 1 1 49 49 LEU CA C 13 52.2 0.2 . 1 . . . . . . . . 4695 1 186 . 1 1 49 49 LEU CB C 13 39.2 0.2 . 1 . . . . . . . . 4695 1 187 . 1 1 49 49 LEU N N 15 123.7 0.1 . 1 . . . . . . . . 4695 1 188 . 1 1 50 50 LYS H H 1 8.20 0.02 . 1 . . . . . . . . 4695 1 189 . 1 1 50 50 LYS CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 190 . 1 1 50 50 LYS CB C 13 32.5 0.2 . 1 . . . . . . . . 4695 1 191 . 1 1 50 50 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4695 1 192 . 1 1 51 51 THR H H 1 7.52 0.02 . 1 . . . . . . . . 4695 1 193 . 1 1 51 51 THR N N 15 107.0 0.1 . 1 . . . . . . . . 4695 1 194 . 1 1 52 52 GLU CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 195 . 1 1 52 52 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 196 . 1 1 53 53 ALA H H 1 8.31 0.02 . 1 . . . . . . . . 4695 1 197 . 1 1 53 53 ALA CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 198 . 1 1 53 53 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 4695 1 199 . 1 1 53 53 ALA N N 15 120.0 0.1 . 1 . . . . . . . . 4695 1 200 . 1 1 54 54 GLU H H 1 7.67 0.02 . 1 . . . . . . . . 4695 1 201 . 1 1 54 54 GLU CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 202 . 1 1 54 54 GLU CB C 13 28.3 0.2 . 1 . . . . . . . . 4695 1 203 . 1 1 54 54 GLU N N 15 117.9 0.1 . 1 . . . . . . . . 4695 1 204 . 1 1 55 55 MET H H 1 8.30 0.02 . 1 . . . . . . . . 4695 1 205 . 1 1 55 55 MET CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 206 . 1 1 55 55 MET CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 207 . 1 1 55 55 MET N N 15 118.9 0.1 . 1 . . . . . . . . 4695 1 208 . 1 1 56 56 LYS H H 1 8.49 0.02 . 1 . . . . . . . . 4695 1 209 . 1 1 56 56 LYS CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 210 . 1 1 56 56 LYS CB C 13 30.4 0.2 . 1 . . . . . . . . 4695 1 211 . 1 1 56 56 LYS N N 15 118.3 0.1 . 1 . . . . . . . . 4695 1 212 . 1 1 57 57 ALA H H 1 7.08 0.02 . 1 . . . . . . . . 4695 1 213 . 1 1 57 57 ALA CA C 13 50.1 0.2 . 1 . . . . . . . . 4695 1 214 . 1 1 57 57 ALA CB C 13 17.5 0.2 . 1 . . . . . . . . 4695 1 215 . 1 1 57 57 ALA N N 15 117.3 0.1 . 1 . . . . . . . . 4695 1 216 . 1 1 58 58 SER H H 1 6.80 0.02 . 1 . . . . . . . . 4695 1 217 . 1 1 58 58 SER CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 218 . 1 1 58 58 SER CB C 13 60.8 0.2 . 1 . . . . . . . . 4695 1 219 . 1 1 58 58 SER N N 15 110.9 0.1 . 1 . . . . . . . . 4695 1 220 . 1 1 59 59 GLU H H 1 9.11 0.02 . 1 . . . . . . . . 4695 1 221 . 1 1 59 59 GLU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 222 . 1 1 59 59 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 223 . 1 1 59 59 GLU N N 15 104.7 0.1 . 1 . . . . . . . . 4695 1 224 . 1 1 60 60 ASP H H 1 8.30 0.02 . 1 . . . . . . . . 4695 1 225 . 1 1 60 60 ASP CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 226 . 1 1 60 60 ASP CB C 13 39.2 0.2 . 1 . . . . . . . . 4695 1 227 . 1 1 60 60 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 4695 1 228 . 1 1 61 61 LEU H H 1 8.13 0.02 . 1 . . . . . . . . 4695 1 229 . 1 1 61 61 LEU CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 230 . 1 1 61 61 LEU CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 231 . 1 1 61 61 LEU N N 15 122.0 0.1 . 1 . . . . . . . . 4695 1 232 . 1 1 62 62 LYS H H 1 7.17 0.02 . 1 . . . . . . . . 4695 1 233 . 1 1 62 62 LYS CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 234 . 1 1 62 62 LYS CB C 13 30.4 0.2 . 1 . . . . . . . . 4695 1 235 . 1 1 62 62 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 4695 1 236 . 1 1 63 63 LYS H H 1 8.10 0.02 . 1 . . . . . . . . 4695 1 237 . 1 1 63 63 LYS CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 238 . 1 1 63 63 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 239 . 1 1 63 63 LYS N N 15 117.6 0.1 . 1 . . . . . . . . 4695 1 240 . 1 1 64 64 PHE H H 1 8.10 0.02 . 1 . . . . . . . . 4695 1 241 . 1 1 64 64 PHE CA C 13 59.4 0.2 . 1 . . . . . . . . 4695 1 242 . 1 1 64 64 PHE CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 243 . 1 1 64 64 PHE N N 15 121.1 0.1 . 1 . . . . . . . . 4695 1 244 . 1 1 65 65 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 4695 1 245 . 1 1 65 65 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4695 1 246 . 1 1 65 65 GLY N N 15 106.2 0.2 . 1 . . . . . . . . 4695 1 247 . 1 1 66 66 VAL H H 1 7.10 0.02 . 1 . . . . . . . . 4695 1 248 . 1 1 66 66 VAL CA C 13 64.6 0.2 . 1 . . . . . . . . 4695 1 249 . 1 1 66 66 VAL CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 250 . 1 1 66 66 VAL N N 15 119.1 0.1 . 1 . . . . . . . . 4695 1 251 . 1 1 67 67 THR H H 1 7.64 0.02 . 1 . . . . . . . . 4695 1 252 . 1 1 67 67 THR CA C 13 65.6 0.2 . 1 . . . . . . . . 4695 1 253 . 1 1 67 67 THR CB C 13 66.7 0.2 . 1 . . . . . . . . 4695 1 254 . 1 1 67 67 THR N N 15 122.5 0.1 . 1 . . . . . . . . 4695 1 255 . 1 1 68 68 VAL H H 1 7.34 0.02 . 1 . . . . . . . . 4695 1 256 . 1 1 68 68 VAL CA C 13 64.6 0.2 . 1 . . . . . . . . 4695 1 257 . 1 1 68 68 VAL CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 258 . 1 1 68 68 VAL N N 15 121.7 0.1 . 1 . . . . . . . . 4695 1 259 . 1 1 69 69 LEU H H 1 7.88 0.02 . 1 . . . . . . . . 4695 1 260 . 1 1 69 69 LEU CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 261 . 1 1 69 69 LEU CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 262 . 1 1 69 69 LEU N N 15 116.0 0.1 . 1 . . . . . . . . 4695 1 263 . 1 1 70 70 THR H H 1 8.68 0.02 . 1 . . . . . . . . 4695 1 264 . 1 1 70 70 THR CA C 13 66.7 0.2 . 1 . . . . . . . . 4695 1 265 . 1 1 70 70 THR CB C 13 65.6 0.2 . 1 . . . . . . . . 4695 1 266 . 1 1 70 70 THR N N 15 117.3 0.1 . 1 . . . . . . . . 4695 1 267 . 1 1 71 71 ALA H H 1 7.71 0.02 . 1 . . . . . . . . 4695 1 268 . 1 1 71 71 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 269 . 1 1 71 71 ALA CB C 13 17.5 0.2 . 1 . . . . . . . . 4695 1 270 . 1 1 71 71 ALA N N 15 124.7 0.1 . 1 . . . . . . . . 4695 1 271 . 1 1 72 72 LEU H H 1 8.45 0.02 . 1 . . . . . . . . 4695 1 272 . 1 1 72 72 LEU CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 273 . 1 1 72 72 LEU CB C 13 39.7 0.2 . 1 . . . . . . . . 4695 1 274 . 1 1 72 72 LEU N N 15 118.0 0.1 . 1 . . . . . . . . 4695 1 275 . 1 1 73 73 GLY H H 1 9.00 0.02 . 1 . . . . . . . . 4695 1 276 . 1 1 73 73 GLY CA C 13 45.9 0.2 . 1 . . . . . . . . 4695 1 277 . 1 1 73 73 GLY N N 15 107.4 0.2 . 1 . . . . . . . . 4695 1 278 . 1 1 74 74 ALA H H 1 7.65 0.02 . 1 . . . . . . . . 4695 1 279 . 1 1 74 74 ALA CA C 13 52.7 0.2 . 1 . . . . . . . . 4695 1 280 . 1 1 74 74 ALA CB C 13 15.9 0.2 . 1 . . . . . . . . 4695 1 281 . 1 1 74 74 ALA N N 15 121.3 0.1 . 1 . . . . . . . . 4695 1 282 . 1 1 75 75 ILE H H 1 7.22 0.02 . 1 . . . . . . . . 4695 1 283 . 1 1 75 75 ILE CA C 13 63.6 0.2 . 1 . . . . . . . . 4695 1 284 . 1 1 75 75 ILE CB C 13 36.6 0.2 . 1 . . . . . . . . 4695 1 285 . 1 1 75 75 ILE N N 15 116.2 0.1 . 1 . . . . . . . . 4695 1 286 . 1 1 76 76 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 4695 1 287 . 1 1 76 76 LEU CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 288 . 1 1 76 76 LEU CB C 13 39.2 0.2 . 1 . . . . . . . . 4695 1 289 . 1 1 76 76 LEU N N 15 121.6 0.1 . 1 . . . . . . . . 4695 1 290 . 1 1 77 77 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 4695 1 291 . 1 1 77 77 LYS CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 292 . 1 1 77 77 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 293 . 1 1 77 77 LYS N N 15 113.2 0.1 . 1 . . . . . . . . 4695 1 294 . 1 1 78 78 LYS H H 1 7.26 0.02 . 1 . . . . . . . . 4695 1 295 . 1 1 78 78 LYS CA C 13 52.7 0.2 . 1 . . . . . . . . 4695 1 296 . 1 1 78 78 LYS CB C 13 28.3 0.2 . 1 . . . . . . . . 4695 1 297 . 1 1 78 78 LYS N N 15 114.6 0.1 . 1 . . . . . . . . 4695 1 298 . 1 1 79 79 LYS H H 1 7.93 0.02 . 1 . . . . . . . . 4695 1 299 . 1 1 79 79 LYS CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 300 . 1 1 79 79 LYS CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 301 . 1 1 79 79 LYS N N 15 120.0 0.1 . 1 . . . . . . . . 4695 1 302 . 1 1 80 80 GLY H H 1 9.31 0.02 . 1 . . . . . . . . 4695 1 303 . 1 1 80 80 GLY CA C 13 42.8 0.2 . 1 . . . . . . . . 4695 1 304 . 1 1 80 80 GLY N N 15 105.2 0.1 . 1 . . . . . . . . 4695 1 305 . 1 1 81 81 HIS H H 1 7.36 0.02 . 1 . . . . . . . . 4695 1 306 . 1 1 81 81 HIS CA C 13 52.2 0.2 . 1 . . . . . . . . 4695 1 307 . 1 1 81 81 HIS CB C 13 24.7 0.2 . 1 . . . . . . . . 4695 1 308 . 1 1 81 81 HIS N N 15 122.0 0.1 . 1 . . . . . . . . 4695 1 309 . 1 1 82 82 HIS H H 1 6.81 0.02 . 1 . . . . . . . . 4695 1 310 . 1 1 82 82 HIS CA C 13 52.7 0.2 . 1 . . . . . . . . 4695 1 311 . 1 1 82 82 HIS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 312 . 1 1 82 82 HIS N N 15 114.1 0.1 . 1 . . . . . . . . 4695 1 313 . 1 1 83 83 GLU H H 1 8.77 0.02 . 1 . . . . . . . . 4695 1 314 . 1 1 83 83 GLU CA C 13 59.4 0.2 . 1 . . . . . . . . 4695 1 315 . 1 1 83 83 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 316 . 1 1 83 83 GLU N N 15 123.7 0.1 . 1 . . . . . . . . 4695 1 317 . 1 1 84 84 ALA H H 1 8.49 0.02 . 1 . . . . . . . . 4695 1 318 . 1 1 84 84 ALA CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 319 . 1 1 84 84 ALA CB C 13 17.5 0.2 . 1 . . . . . . . . 4695 1 320 . 1 1 84 84 ALA N N 15 118.3 0.1 . 1 . . . . . . . . 4695 1 321 . 1 1 85 85 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 4695 1 322 . 1 1 85 85 GLU CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 323 . 1 1 85 85 GLU CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 324 . 1 1 85 85 GLU N N 15 117.6 0.1 . 1 . . . . . . . . 4695 1 325 . 1 1 86 86 LEU H H 1 8.54 0.02 . 1 . . . . . . . . 4695 1 326 . 1 1 86 86 LEU CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 327 . 1 1 86 86 LEU CB C 13 41.3 0.2 . 1 . . . . . . . . 4695 1 328 . 1 1 86 86 LEU N N 15 118.3 0.1 . 1 . . . . . . . . 4695 1 329 . 1 1 87 87 LYS H H 1 7.66 0.02 . 1 . . . . . . . . 4695 1 330 . 1 1 87 87 LYS N N 15 117.7 0.1 . 1 . . . . . . . . 4695 1 331 . 1 1 88 88 PRO CA C 13 63.6 0.2 . 1 . . . . . . . . 4695 1 332 . 1 1 88 88 PRO CB C 13 28.9 0.2 . 1 . . . . . . . . 4695 1 333 . 1 1 89 89 LEU H H 1 6.32 0.02 . 1 . . . . . . . . 4695 1 334 . 1 1 89 89 LEU CA C 13 54.8 0.2 . 1 . . . . . . . . 4695 1 335 . 1 1 89 89 LEU CB C 13 40.3 0.2 . 1 . . . . . . . . 4695 1 336 . 1 1 89 89 LEU N N 15 119.5 0.1 . 1 . . . . . . . . 4695 1 337 . 1 1 90 90 ALA H H 1 8.40 0.02 . 1 . . . . . . . . 4695 1 338 . 1 1 90 90 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 339 . 1 1 90 90 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4695 1 340 . 1 1 90 90 ALA N N 15 120.9 0.1 . 1 . . . . . . . . 4695 1 341 . 1 1 91 91 GLN H H 1 7.87 0.02 . 1 . . . . . . . . 4695 1 342 . 1 1 91 91 GLN CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 343 . 1 1 91 91 GLN CB C 13 26.3 0.2 . 1 . . . . . . . . 4695 1 344 . 1 1 91 91 GLN N N 15 114.4 0.1 . 1 . . . . . . . . 4695 1 345 . 1 1 92 92 SER H H 1 7.93 0.02 . 1 . . . . . . . . 4695 1 346 . 1 1 92 92 SER CA C 13 59.9 0.2 . 1 . . . . . . . . 4695 1 347 . 1 1 92 92 SER N N 15 115.2 0.1 . 1 . . . . . . . . 4695 1 348 . 1 1 93 93 HIS H H 1 7.61 0.02 . 1 . . . . . . . . 4695 1 349 . 1 1 93 93 HIS CA C 13 59.9 0.2 . 1 . . . . . . . . 4695 1 350 . 1 1 93 93 HIS CB C 13 23.7 0.2 . 1 . . . . . . . . 4695 1 351 . 1 1 93 93 HIS N N 15 121.2 0.1 . 1 . . . . . . . . 4695 1 352 . 1 1 94 94 ALA H H 1 7.76 0.02 . 1 . . . . . . . . 4695 1 353 . 1 1 94 94 ALA CA C 13 52.2 0.2 . 1 . . . . . . . . 4695 1 354 . 1 1 94 94 ALA CB C 13 16.9 0.2 . 1 . . . . . . . . 4695 1 355 . 1 1 94 94 ALA N N 15 119.3 0.1 . 1 . . . . . . . . 4695 1 356 . 1 1 95 95 THR H H 1 6.40 0.02 . 1 . . . . . . . . 4695 1 357 . 1 1 95 95 THR CA C 13 68.2 0.2 . 1 . . . . . . . . 4695 1 358 . 1 1 95 95 THR CB C 13 61.5 0.2 . 1 . . . . . . . . 4695 1 359 . 1 1 95 95 THR N N 15 130.3 0.1 . 1 . . . . . . . . 4695 1 360 . 1 1 96 96 LYS H H 1 6.95 0.02 . 1 . . . . . . . . 4695 1 361 . 1 1 96 96 LYS CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 362 . 1 1 96 96 LYS CB C 13 30.4 0.2 . 1 . . . . . . . . 4695 1 363 . 1 1 96 96 LYS N N 15 120.6 0.1 . 1 . . . . . . . . 4695 1 364 . 1 1 97 97 HIS H H 1 7.17 0.02 . 1 . . . . . . . . 4695 1 365 . 1 1 97 97 HIS CA C 13 53.1 0.2 . 1 . . . . . . . . 4695 1 366 . 1 1 97 97 HIS CB C 13 27.2 0.2 . 1 . . . . . . . . 4695 1 367 . 1 1 97 97 HIS N N 15 114.0 0.1 . 1 . . . . . . . . 4695 1 368 . 1 1 98 98 LYS H H 1 6.24 0.02 . 1 . . . . . . . . 4695 1 369 . 1 1 98 98 LYS CA C 13 54.8 0.2 . 1 . . . . . . . . 4695 1 370 . 1 1 98 98 LYS CB C 13 26.8 0.2 . 1 . . . . . . . . 4695 1 371 . 1 1 98 98 LYS N N 15 113.2 0.1 . 1 . . . . . . . . 4695 1 372 . 1 1 99 99 ILE H H 1 7.80 0.02 . 1 . . . . . . . . 4695 1 373 . 1 1 99 99 ILE N N 15 119.9 0.1 . 1 . . . . . . . . 4695 1 374 . 1 1 100 100 PRO CA C 13 60.5 0.2 . 1 . . . . . . . . 4695 1 375 . 1 1 100 100 PRO CB C 13 30.4 0.2 . 1 . . . . . . . . 4695 1 376 . 1 1 101 101 ILE H H 1 9.05 0.02 . 1 . . . . . . . . 4695 1 377 . 1 1 101 101 ILE CA C 13 61.0 0.2 . 1 . . . . . . . . 4695 1 378 . 1 1 101 101 ILE CB C 13 34.6 0.2 . 1 . . . . . . . . 4695 1 379 . 1 1 101 101 ILE N N 15 123.6 0.1 . 1 . . . . . . . . 4695 1 380 . 1 1 102 102 LYS H H 1 8.68 0.02 . 1 . . . . . . . . 4695 1 381 . 1 1 102 102 LYS CA C 13 56.3 0.2 . 1 . . . . . . . . 4695 1 382 . 1 1 102 102 LYS CB C 13 29.9 0.2 . 1 . . . . . . . . 4695 1 383 . 1 1 102 102 LYS N N 15 119.5 0.1 . 1 . . . . . . . . 4695 1 384 . 1 1 103 103 TYR H H 1 7.67 0.02 . 1 . . . . . . . . 4695 1 385 . 1 1 103 103 TYR CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 386 . 1 1 103 103 TYR CB C 13 33.5 0.2 . 1 . . . . . . . . 4695 1 387 . 1 1 103 103 TYR N N 15 115.4 0.1 . 1 . . . . . . . . 4695 1 388 . 1 1 104 104 LEU H H 1 8.05 0.02 . 1 . . . . . . . . 4695 1 389 . 1 1 104 104 LEU CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 390 . 1 1 104 104 LEU CB C 13 39.2 0.2 . 1 . . . . . . . . 4695 1 391 . 1 1 104 104 LEU N N 15 120.0 0.1 . 1 . . . . . . . . 4695 1 392 . 1 1 105 105 GLU H H 1 8.13 0.02 . 1 . . . . . . . . 4695 1 393 . 1 1 105 105 GLU CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 394 . 1 1 105 105 GLU CB C 13 26.3 0.2 . 1 . . . . . . . . 4695 1 395 . 1 1 105 105 GLU N N 15 123.8 0.1 . 1 . . . . . . . . 4695 1 396 . 1 1 106 106 PHE H H 1 7.72 0.02 . 1 . . . . . . . . 4695 1 397 . 1 1 106 106 PHE CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 398 . 1 1 106 106 PHE CB C 13 35.1 0.2 . 1 . . . . . . . . 4695 1 399 . 1 1 106 106 PHE N N 15 118.6 0.1 . 1 . . . . . . . . 4695 1 400 . 1 1 107 107 ILE H H 1 8.69 0.02 . 1 . . . . . . . . 4695 1 401 . 1 1 107 107 ILE CB C 13 36.1 0.2 . 1 . . . . . . . . 4695 1 402 . 1 1 107 107 ILE N N 15 119.1 0.1 . 1 . . . . . . . . 4695 1 403 . 1 1 108 108 SER H H 1 7.84 0.02 . 1 . . . . . . . . 4695 1 404 . 1 1 108 108 SER CA C 13 61.0 0.2 . 1 . . . . . . . . 4695 1 405 . 1 1 108 108 SER CB C 13 60.5 0.2 . 1 . . . . . . . . 4695 1 406 . 1 1 108 108 SER N N 15 120.5 0.1 . 1 . . . . . . . . 4695 1 407 . 1 1 109 109 GLU H H 1 7.91 0.02 . 1 . . . . . . . . 4695 1 408 . 1 1 109 109 GLU CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 409 . 1 1 109 109 GLU CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 410 . 1 1 109 109 GLU N N 15 120.7 0.1 . 1 . . . . . . . . 4695 1 411 . 1 1 110 110 ALA H H 1 7.75 0.02 . 1 . . . . . . . . 4695 1 412 . 1 1 110 110 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 413 . 1 1 110 110 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 4695 1 414 . 1 1 110 110 ALA N N 15 122.1 0.1 . 1 . . . . . . . . 4695 1 415 . 1 1 111 111 ILE H H 1 8.37 0.02 . 1 . . . . . . . . 4695 1 416 . 1 1 111 111 ILE CA C 13 64.6 0.2 . 1 . . . . . . . . 4695 1 417 . 1 1 111 111 ILE CB C 13 36.1 0.2 . 1 . . . . . . . . 4695 1 418 . 1 1 111 111 ILE N N 15 117.8 0.1 . 1 . . . . . . . . 4695 1 419 . 1 1 112 112 ILE H H 1 7.85 0.02 . 1 . . . . . . . . 4695 1 420 . 1 1 112 112 ILE CA C 13 62.5 0.2 . 1 . . . . . . . . 4695 1 421 . 1 1 112 112 ILE CB C 13 34.6 0.2 . 1 . . . . . . . . 4695 1 422 . 1 1 112 112 ILE N N 15 118.4 0.1 . 1 . . . . . . . . 4695 1 423 . 1 1 113 113 HIS H H 1 8.45 0.02 . 1 . . . . . . . . 4695 1 424 . 1 1 113 113 HIS CA C 13 64.6 0.2 . 1 . . . . . . . . 4695 1 425 . 1 1 113 113 HIS CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 426 . 1 1 113 113 HIS N N 15 117.8 0.1 . 1 . . . . . . . . 4695 1 427 . 1 1 114 114 VAL H H 1 8.38 0.02 . 1 . . . . . . . . 4695 1 428 . 1 1 114 114 VAL CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 429 . 1 1 114 114 VAL CB C 13 28.3 0.2 . 1 . . . . . . . . 4695 1 430 . 1 1 114 114 VAL N N 15 120.1 0.1 . 1 . . . . . . . . 4695 1 431 . 1 1 115 115 LEU H H 1 8.39 0.02 . 1 . . . . . . . . 4695 1 432 . 1 1 115 115 LEU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 433 . 1 1 115 115 LEU CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 434 . 1 1 115 115 LEU N N 15 120.1 0.1 . 1 . . . . . . . . 4695 1 435 . 1 1 116 116 HIS H H 1 8.10 0.02 . 1 . . . . . . . . 4695 1 436 . 1 1 116 116 HIS CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 437 . 1 1 116 116 HIS CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 438 . 1 1 116 116 HIS N N 15 115.5 0.1 . 1 . . . . . . . . 4695 1 439 . 1 1 117 117 SER H H 1 7.99 0.02 . 1 . . . . . . . . 4695 1 440 . 1 1 117 117 SER CA C 13 61.5 0.2 . 1 . . . . . . . . 4695 1 441 . 1 1 117 117 SER CB C 13 59.4 0.2 . 1 . . . . . . . . 4695 1 442 . 1 1 117 117 SER N N 15 112.6 0.1 . 1 . . . . . . . . 4695 1 443 . 1 1 118 118 ARG H H 1 8.12 0.02 . 1 . . . . . . . . 4695 1 444 . 1 1 118 118 ARG CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 445 . 1 1 118 118 ARG CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 446 . 1 1 118 118 ARG N N 15 115.5 0.1 . 1 . . . . . . . . 4695 1 447 . 1 1 119 119 HIS H H 1 7.36 0.02 . 1 . . . . . . . . 4695 1 448 . 1 1 119 119 HIS N N 15 114.3 0.1 . 1 . . . . . . . . 4695 1 449 . 1 1 120 120 PRO CA C 13 63.6 0.2 . 1 . . . . . . . . 4695 1 450 . 1 1 120 120 PRO CB C 13 28.9 0.2 . 1 . . . . . . . . 4695 1 451 . 1 1 121 121 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 4695 1 452 . 1 1 121 121 GLY CA C 13 44.4 0.2 . 1 . . . . . . . . 4695 1 453 . 1 1 121 121 GLY N N 15 106.2 0.1 . 1 . . . . . . . . 4695 1 454 . 1 1 122 122 ASP H H 1 7.56 0.02 . 1 . . . . . . . . 4695 1 455 . 1 1 122 122 ASP CA C 13 52.2 0.2 . 1 . . . . . . . . 4695 1 456 . 1 1 122 122 ASP CB C 13 41.3 0.2 . 1 . . . . . . . . 4695 1 457 . 1 1 122 122 ASP N N 15 117.6 0.1 . 1 . . . . . . . . 4695 1 458 . 1 1 123 123 PHE H H 1 8.07 0.02 . 1 . . . . . . . . 4695 1 459 . 1 1 123 123 PHE CA C 13 54.8 0.2 . 1 . . . . . . . . 4695 1 460 . 1 1 123 123 PHE CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 461 . 1 1 123 123 PHE N N 15 123.1 0.1 . 1 . . . . . . . . 4695 1 462 . 1 1 124 124 GLY H H 1 7.99 0.02 . 1 . . . . . . . . 4695 1 463 . 1 1 124 124 GLY CA C 13 42.3 0.2 . 1 . . . . . . . . 4695 1 464 . 1 1 124 124 GLY N N 15 109.6 0.1 . 1 . . . . . . . . 4695 1 465 . 1 1 125 125 ALA H H 1 8.50 0.02 . 1 . . . . . . . . 4695 1 466 . 1 1 125 125 ALA CA C 13 54.2 0.2 . 1 . . . . . . . . 4695 1 467 . 1 1 125 125 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4695 1 468 . 1 1 125 125 ALA N N 15 120.9 0.1 . 1 . . . . . . . . 4695 1 469 . 1 1 126 126 ASP H H 1 8.60 0.02 . 1 . . . . . . . . 4695 1 470 . 1 1 126 126 ASP CA C 13 54.8 0.2 . 1 . . . . . . . . 4695 1 471 . 1 1 126 126 ASP CB C 13 36.6 0.2 . 1 . . . . . . . . 4695 1 472 . 1 1 126 126 ASP N N 15 117.2 0.1 . 1 . . . . . . . . 4695 1 473 . 1 1 127 127 ALA H H 1 8.23 0.02 . 1 . . . . . . . . 4695 1 474 . 1 1 127 127 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 475 . 1 1 127 127 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4695 1 476 . 1 1 127 127 ALA N N 15 126.3 0.1 . 1 . . . . . . . . 4695 1 477 . 1 1 128 128 GLN H H 1 8.54 0.02 . 1 . . . . . . . . 4695 1 478 . 1 1 128 128 GLN CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 479 . 1 1 128 128 GLN CB C 13 26.3 0.2 . 1 . . . . . . . . 4695 1 480 . 1 1 128 128 GLN N N 15 118.3 0.1 . 1 . . . . . . . . 4695 1 481 . 1 1 129 129 GLY H H 1 8.06 0.02 . 1 . . . . . . . . 4695 1 482 . 1 1 129 129 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 4695 1 483 . 1 1 129 129 GLY N N 15 106.8 0.1 . 1 . . . . . . . . 4695 1 484 . 1 1 130 130 ALA H H 1 7.75 0.02 . 1 . . . . . . . . 4695 1 485 . 1 1 130 130 ALA CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 486 . 1 1 130 130 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4695 1 487 . 1 1 130 130 ALA N N 15 124.3 0.1 . 1 . . . . . . . . 4695 1 488 . 1 1 131 131 MET H H 1 8.53 0.02 . 1 . . . . . . . . 4695 1 489 . 1 1 131 131 MET CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 490 . 1 1 131 131 MET CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 491 . 1 1 131 131 MET N N 15 116.4 0.1 . 1 . . . . . . . . 4695 1 492 . 1 1 132 132 ASN H H 1 8.73 0.02 . 1 . . . . . . . . 4695 1 493 . 1 1 132 132 ASN CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 494 . 1 1 132 132 ASN CB C 13 36.6 0.2 . 1 . . . . . . . . 4695 1 495 . 1 1 132 132 ASN N N 15 117.5 0.1 . 1 . . . . . . . . 4695 1 496 . 1 1 133 133 LYS H H 1 7.88 0.02 . 1 . . . . . . . . 4695 1 497 . 1 1 133 133 LYS CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 498 . 1 1 133 133 LYS CB C 13 30.9 0.2 . 1 . . . . . . . . 4695 1 499 . 1 1 133 133 LYS N N 15 120.3 0.1 . 1 . . . . . . . . 4695 1 500 . 1 1 134 134 ALA H H 1 8.40 0.02 . 1 . . . . . . . . 4695 1 501 . 1 1 134 134 ALA CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 502 . 1 1 134 134 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 4695 1 503 . 1 1 134 134 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 4695 1 504 . 1 1 135 135 LEU H H 1 8.45 0.02 . 1 . . . . . . . . 4695 1 505 . 1 1 135 135 LEU CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 506 . 1 1 135 135 LEU CB C 13 38.7 0.2 . 1 . . . . . . . . 4695 1 507 . 1 1 135 135 LEU N N 15 116.0 0.1 . 1 . . . . . . . . 4695 1 508 . 1 1 136 136 GLU H H 1 8.45 0.02 . 1 . . . . . . . . 4695 1 509 . 1 1 136 136 GLU CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 510 . 1 1 136 136 GLU CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 511 . 1 1 136 136 GLU N N 15 123.1 0.1 . 1 . . . . . . . . 4695 1 512 . 1 1 137 137 LEU H H 1 8.31 0.02 . 1 . . . . . . . . 4695 1 513 . 1 1 137 137 LEU CA C 13 56.8 0.2 . 1 . . . . . . . . 4695 1 514 . 1 1 137 137 LEU CB C 13 39.7 0.2 . 1 . . . . . . . . 4695 1 515 . 1 1 137 137 LEU N N 15 121.9 0.1 . 1 . . . . . . . . 4695 1 516 . 1 1 138 138 PHE H H 1 7.87 0.02 . 1 . . . . . . . . 4695 1 517 . 1 1 138 138 PHE CA C 13 58.9 0.2 . 1 . . . . . . . . 4695 1 518 . 1 1 138 138 PHE CB C 13 36.5 0.2 . 1 . . . . . . . . 4695 1 519 . 1 1 138 138 PHE N N 15 118.2 0.1 . 1 . . . . . . . . 4695 1 520 . 1 1 139 139 ARG H H 1 8.46 0.02 . 1 . . . . . . . . 4695 1 521 . 1 1 139 139 ARG CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 522 . 1 1 139 139 ARG CB C 13 28.9 0.2 . 1 . . . . . . . . 4695 1 523 . 1 1 139 139 ARG N N 15 116.8 0.1 . 1 . . . . . . . . 4695 1 524 . 1 1 140 140 LYS H H 1 8.76 0.02 . 1 . . . . . . . . 4695 1 525 . 1 1 140 140 LYS CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 526 . 1 1 140 140 LYS CB C 13 29.9 0.2 . 1 . . . . . . . . 4695 1 527 . 1 1 140 140 LYS N N 15 121.4 0.1 . 1 . . . . . . . . 4695 1 528 . 1 1 141 141 ASP H H 1 8.46 0.02 . 1 . . . . . . . . 4695 1 529 . 1 1 141 141 ASP CA C 13 55.3 0.2 . 1 . . . . . . . . 4695 1 530 . 1 1 141 141 ASP CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 531 . 1 1 141 141 ASP N N 15 122.0 0.1 . 1 . . . . . . . . 4695 1 532 . 1 1 142 142 ILE H H 1 8.28 0.02 . 1 . . . . . . . . 4695 1 533 . 1 1 142 142 ILE CA C 13 63.0 0.2 . 1 . . . . . . . . 4695 1 534 . 1 1 142 142 ILE CB C 13 33.5 0.2 . 1 . . . . . . . . 4695 1 535 . 1 1 142 142 ILE N N 15 122.5 0.1 . 1 . . . . . . . . 4695 1 536 . 1 1 143 143 ALA H H 1 8.14 0.02 . 1 . . . . . . . . 4695 1 537 . 1 1 143 143 ALA CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 538 . 1 1 143 143 ALA CB C 13 15.9 0.2 . 1 . . . . . . . . 4695 1 539 . 1 1 143 143 ALA N N 15 122.7 0.1 . 1 . . . . . . . . 4695 1 540 . 1 1 144 144 ALA H H 1 7.67 0.02 . 1 . . . . . . . . 4695 1 541 . 1 1 144 144 ALA CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 542 . 1 1 144 144 ALA CB C 13 16.4 0.2 . 1 . . . . . . . . 4695 1 543 . 1 1 144 144 ALA N N 15 120.4 0.1 . 1 . . . . . . . . 4695 1 544 . 1 1 145 145 LYS H H 1 7.50 0.02 . 1 . . . . . . . . 4695 1 545 . 1 1 145 145 LYS CA C 13 55.8 0.2 . 1 . . . . . . . . 4695 1 546 . 1 1 145 145 LYS CB C 13 29.4 0.2 . 1 . . . . . . . . 4695 1 547 . 1 1 145 145 LYS N N 15 119.0 0.1 . 1 . . . . . . . . 4695 1 548 . 1 1 146 146 TYR H H 1 9.02 0.02 . 1 . . . . . . . . 4695 1 549 . 1 1 146 146 TYR CA C 13 58.4 0.2 . 1 . . . . . . . . 4695 1 550 . 1 1 146 146 TYR CB C 13 34.6 0.2 . 1 . . . . . . . . 4695 1 551 . 1 1 146 146 TYR N N 15 121.2 0.1 . 1 . . . . . . . . 4695 1 552 . 1 1 147 147 LYS H H 1 7.62 0.02 . 1 . . . . . . . . 4695 1 553 . 1 1 147 147 LYS CA C 13 57.9 0.2 . 1 . . . . . . . . 4695 1 554 . 1 1 147 147 LYS CB C 13 29.9 0.2 . 1 . . . . . . . . 4695 1 555 . 1 1 147 147 LYS N N 15 117.9 0.1 . 1 . . . . . . . . 4695 1 556 . 1 1 148 148 GLU H H 1 7.60 0.02 . 1 . . . . . . . . 4695 1 557 . 1 1 148 148 GLU CA C 13 57.3 0.2 . 1 . . . . . . . . 4695 1 558 . 1 1 148 148 GLU CB C 13 27.8 0.2 . 1 . . . . . . . . 4695 1 559 . 1 1 148 148 GLU N N 15 120.0 0.1 . 1 . . . . . . . . 4695 1 560 . 1 1 149 149 LEU H H 1 7.69 0.02 . 1 . . . . . . . . 4695 1 561 . 1 1 149 149 LEU CA C 13 53.2 0.2 . 1 . . . . . . . . 4695 1 562 . 1 1 149 149 LEU CB C 13 40.8 0.2 . 1 . . . . . . . . 4695 1 563 . 1 1 149 149 LEU N N 15 117.0 0.1 . 1 . . . . . . . . 4695 1 564 . 1 1 150 150 GLY H H 1 7.73 0.02 . 1 . . . . . . . . 4695 1 565 . 1 1 150 150 GLY CA C 13 43.4 0.2 . 1 . . . . . . . . 4695 1 566 . 1 1 150 150 GLY N N 15 107.0 0.1 . 1 . . . . . . . . 4695 1 567 . 1 1 151 151 TYR H H 1 7.97 0.02 . 1 . . . . . . . . 4695 1 568 . 1 1 151 151 TYR CA C 13 54.8 0.2 . 1 . . . . . . . . 4695 1 569 . 1 1 151 151 TYR CB C 13 37.7 0.2 . 1 . . . . . . . . 4695 1 570 . 1 1 151 151 TYR N N 15 121.2 0.1 . 1 . . . . . . . . 4695 1 571 . 1 1 152 152 GLN H H 1 8.18 0.02 . 1 . . . . . . . . 4695 1 572 . 1 1 152 152 GLN CA C 13 53.7 0.2 . 1 . . . . . . . . 4695 1 573 . 1 1 152 152 GLN CB C 13 27.3 0.2 . 1 . . . . . . . . 4695 1 574 . 1 1 152 152 GLN N N 15 124.8 0.1 . 1 . . . . . . . . 4695 1 575 . 1 1 153 153 GLY H H 1 6.48 0.02 . 1 . . . . . . . . 4695 1 576 . 1 1 153 153 GLY N N 15 113.0 0.1 . 1 . . . . . . . . 4695 1 stop_ save_