data_4767 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4767 _Entry.Title ; 1Ha and 13Ca, 13Cb shifts of apocytochrome b562 at pH 5.1 (temperature 293 K) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-06-20 _Entry.Accession_date 2000-06-20 _Entry.Last_release_date 2002-09-23 _Entry.Original_release_date 2002-09-23 _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 Nicola D'Amelio . . . 4767 2 Alexandre Bonvin . . . 4767 3 Michael Czisch . . . 4767 4 Paul Barker . . . 4767 5 Rob Kaptein . . . 4767 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4767 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 108 4767 '13C chemical shifts' 303 4767 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-09-23 2000-06-20 original author . 4767 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4767 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21966000 _Citation.DOI . _Citation.PubMed_ID 11969411 _Citation.Full_citation . _Citation.Title ; The C terminus of apocytochrome b562 undergoes fast motions and slow exchange among ordered conformations resembling the folded state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 17 _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 5505 _Citation.Page_last 5514 _Citation.Year 2002 _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 Nicola D'Amelio . . . 4767 1 2 Alexandre Bonvin . . . 4767 1 3 Michael Czisch . . . 4767 1 4 Paul Barker . . . 4767 1 5 Rob Kaptein . . . 4767 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chemical shift Index' 4767 1 'cytochrome b562' 4767 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_apo_b562 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_apo_b562 _Assembly.Entry_ID 4767 _Assembly.ID 1 _Assembly.Name 'apocytochrome b562' _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 4767 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 'apo b562' 1 $apo_b562 . . . denatured . . . . . 4767 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 256B . . . . . 'the heme is removed' 4767 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'apocytochrome b562' system 4767 1 'apo b562' abbreviation 4767 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 4767 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo_b562 _Entity.Sf_category entity _Entity.Sf_framecode apo_b562 _Entity.Entry_ID 4767 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'apocytochrome b562' _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 ; ADLEDNMETLNDNLKVIEKA DNAAQVKDALTKMRAAALDA QKATPPKLEDKSPDSPEMKD FRHGFDILVGQIDDALKLAN EGKVKEAQAAAEQLKTTRNA YHQKYR ; _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 1672 . "cytochrome b562" . . . . . 100.00 106 100.00 100.00 2.05e-68 . . . . 4767 1 2 no BMRB 4759 . cyt_b562 . . . . . 100.00 106 100.00 100.00 2.05e-68 . . . . 4767 1 3 no PDB 1APC . "Solution Structure Of Apocytochrome B562" . . . . . 100.00 106 100.00 100.00 2.05e-68 . . . . 4767 1 4 no PDB 1LM3 . "A Multi-Generation Analysis Of Cytochrome B562 Redox Variants: Evolutionary Strategies For Modulating Redox Potential Revealed " . . . . . 99.06 106 98.10 99.05 5.16e-66 . . . . 4767 1 5 no PDB 1M6T . "Crystal Structure Of B562ril, A Redesigned Four Helix Bundle" . . . . . 99.06 106 98.10 98.10 5.32e-65 . . . . 4767 1 6 no PDB 1QPU . "Solution Structure Of Oxidized Escherichia Coli Cytochrome B562" . . . . . 100.00 106 100.00 100.00 2.05e-68 . . . . 4767 1 7 no PDB 1QQ3 . "The Solution Structure Of The Heme Binding Variant Arg98cys Of Oxidized Escherichia Coli Cytochrome B562" . . . . . 100.00 106 99.06 99.06 3.34e-67 . . . . 4767 1 8 no PDB 256B . "Improvement Of The 2.5 Angstroms Resolution Model Of Cytochrome B562 By Redetermining The Primary Structure And Using Molecular" . . . . . 100.00 106 100.00 100.00 2.05e-68 . . . . 4767 1 9 no PDB 2BC5 . "Crystal Structure Of E. Coli Cytochrome B562 With Engineered C-Type Heme Linkages" . . . . . 100.00 106 97.17 97.17 2.80e-65 . . . . 4767 1 10 no PDB 3U8P . "Cytochrome B562 Integral Fusion With Egfp" . . . . . 100.00 347 100.00 100.00 1.68e-65 . . . . 4767 1 11 no PDB 4EA3 . "Structure Of The NOFQ OPIOID RECEPTOR IN COMPLEX WITH A PEPTIDE Mimetic" . . . . . 99.06 434 98.10 98.10 2.03e-64 . . . . 4767 1 12 no PDB 4EIY . "Crystal Structure Of The Chimeric Protein Of A2aar-Bril In Complex With Zm241385 At 1.8a Resolution" . . . . . 99.06 447 98.10 98.10 2.74e-64 . . . . 4767 1 13 no PDB 4IAQ . "Crystal Structure Of The Chimeric Protein Of 5-ht1b-bril In Complex With Dihydroergotamine (psi Community Target)" . . . . . 99.06 403 98.10 98.10 9.65e-65 . . . . 4767 1 14 no PDB 4IAR . "Crystal Structure Of The Chimeric Protein Of 5-ht1b-bril In Complex With Ergotamine (psi Community Target)" . . . . . 99.06 401 98.10 98.10 9.18e-65 . . . . 4767 1 15 no PDB 4IB4 . "Crystal Structure Of The Chimeric Protein Of 5-ht2b-bril In Complex With Ergotamine" . . . . . 99.06 430 98.10 98.10 5.39e-63 . . . . 4767 1 16 no PDB 4JKV . "Structure Of The Human Smoothened 7tm Receptor In Complex With An Antitumor Agent" . . . . . 99.06 475 98.10 98.10 5.10e-64 . . . . 4767 1 17 no PDB 4L6R . "Structure Of The Class B Human Glucagon G Protein Coupled Receptor" . . . . . 99.06 425 98.10 98.10 2.31e-64 . . . . 4767 1 18 no PDB 4N4W . "Structure Of The Human Smoothened Receptor In Complex With Sant-1" . . . . . 99.06 475 98.10 98.10 5.10e-64 . . . . 4767 1 19 no PDB 4N6H . "1.8 A Structure Of The Human Delta Opioid 7tm Receptor (psi Community Target)" . . . . . 99.06 414 98.10 98.10 1.26e-64 . . . . 4767 1 20 no PDB 4NC3 . "Crystal Structure Of The 5-ht2b Receptor Solved Using Serial Femtosecond Crystallography In Lipidic Cubic Phase" . . . . . 99.06 430 98.10 98.10 5.39e-63 . . . . 4767 1 21 no PDB 4NTJ . "Structure Of The Human P2y12 Receptor In Complex With An Antithrombotic Drug" . . . . . 99.06 466 98.10 98.10 4.35e-63 . . . . 4767 1 22 no PDB 4O9R . "Human Smoothened Receptor Structure In Complex With Cyclopamine" . . . . . 99.06 468 98.10 98.10 4.38e-64 . . . . 4767 1 23 no PDB 4OR2 . "Human Class C G Protein-coupled Metabotropic Glutamate Receptor 1 In Complex With A Negative Allosteric Modulator" . . . . . 99.06 389 98.10 98.10 6.81e-65 . . . . 4767 1 24 no PDB 4PXZ . "Crystal Structure Of P2y12 Receptor In Complex With 2mesadp" . . . . . 99.06 466 98.10 98.10 4.35e-63 . . . . 4767 1 25 no PDB 4PY0 . "Crystal Structure Of P2y12 Receptor In Complex With 2mesatp" . . . . . 99.06 466 98.10 98.10 4.35e-63 . . . . 4767 1 26 no PDB 4QIM . "Structure Of The Human Smoothened Receptor In Complex With Anta Xv" . . . . . 99.06 468 98.10 98.10 4.38e-64 . . . . 4767 1 27 no PDB 4QIN . "Structure Of The Human Smoothened Receptor In Complex With Sag1.5" . . . . . 99.06 468 98.10 98.10 4.38e-64 . . . . 4767 1 28 no PDB 4RWA . "Synchrotron Structure Of The Human Delta Opioid Receptor In Complex With A Bifunctional Peptide (psi Community Target)" . . . . . 99.06 411 98.10 98.10 1.17e-64 . . . . 4767 1 29 no PDB 4RWD . "Xfel Structure Of The Human Delta Opioid Receptor In Complex With A Bifunctional Peptide" . . . . . 99.06 411 98.10 98.10 1.17e-64 . . . . 4767 1 30 no DBJ BAB38636 . "cytochrome b(562) [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 31 no DBJ BAG80065 . "cytochrome b562 [Escherichia coli SE11]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 32 no DBJ BAI28542 . "cytochrome b562 [Escherichia coli O26:H11 str. 11368]" . . . . . 98.11 130 99.04 99.04 7.30e-66 . . . . 4767 1 33 no DBJ BAI33713 . "cytochrome b562 [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 128 99.06 99.06 2.73e-68 . . . . 4767 1 34 no DBJ BAI38842 . "cytochrome b562 [Escherichia coli O111:H- str. 11128]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 35 no EMBL CAA47706 . "cytochrome b562 [Escherichia coli]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 36 no EMBL CAP78754 . "Soluble cytochrome b562 [Escherichia coli LF82]" . . . . . 100.00 128 97.17 98.11 2.23e-67 . . . . 4767 1 37 no EMBL CAQ34585 . "cytochrome b562 (soluble) [Escherichia coli BL21(DE3)]" . . . . . 94.34 100 100.00 100.00 2.95e-64 . . . . 4767 1 38 no EMBL CAQ91733 . "soluble cytochrome b562 [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 128 98.11 99.06 6.38e-68 . . . . 4767 1 39 no EMBL CAR01210 . "soluble cytochrome b562 [Escherichia coli IAI1]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 40 no GB AAA97133 . "cytochrome b562 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 41 no GB AAB20782 . "cytochrome b562 [Escherichia coli]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 42 no GB AAG59433 . "cytochrome b (562) [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 43 no GB AAN45672 . "Soluble cytochrome B562 precursor [Shigella flexneri 2a str. 301]" . . . . . 80.19 114 98.82 98.82 4.11e-51 . . . . 4767 1 44 no GB AAN83756 . "Soluble cytochrome b562 precursor [Escherichia coli CFT073]" . . . . . 100.00 128 97.17 98.11 2.23e-67 . . . . 4767 1 45 no PIR E86121 . "cytochrome b (562) [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 46 no PIR E91280 . "cytochrome b(562) [imported] - Escherichia coli (strain O157:H7, substrain RIMD 0509952)" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 47 no REF NP_290867 . "cytochrome b562 [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.34 100 97.00 100.00 4.92e-63 . . . . 4767 1 48 no REF NP_313240 . "cytochrome b(562) [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 97.17 100.00 8.94e-68 . . . . 4767 1 49 no REF NP_709965 . "soluble cytochrome B562 [Shigella flexneri 2a str. 301]" . . . . . 80.19 114 98.82 98.82 4.11e-51 . . . . 4767 1 50 no REF NP_757182 . "soluble cytochrome b562 [Escherichia coli CFT073]" . . . . . 100.00 128 97.17 98.11 2.23e-67 . . . . 4767 1 51 no REF WP_000112424 . "cytochrome b562, partial [Escherichia coli]" . . . . . 96.23 102 100.00 100.00 9.58e-66 . . . . 4767 1 52 no SP P0ABE7 . "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli]" . . . . . 100.00 128 100.00 100.00 4.66e-69 . . . . 4767 1 53 no SP P0ABE8 . "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli O157:H7]" . . . . . 100.00 128 97.17 100.00 8.94e-68 . . . . 4767 1 54 no SP Q8CVG7 . "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli CFT073]" . . . . . 100.00 128 97.17 98.11 2.23e-67 . . . . 4767 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'apocytochrome b562' common 4767 1 'apo b562' abbreviation 4767 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 . ALA . 4767 1 2 . ASP . 4767 1 3 . LEU . 4767 1 4 . GLU . 4767 1 5 . ASP . 4767 1 6 . ASN . 4767 1 7 . MET . 4767 1 8 . GLU . 4767 1 9 . THR . 4767 1 10 . LEU . 4767 1 11 . ASN . 4767 1 12 . ASP . 4767 1 13 . ASN . 4767 1 14 . LEU . 4767 1 15 . LYS . 4767 1 16 . VAL . 4767 1 17 . ILE . 4767 1 18 . GLU . 4767 1 19 . LYS . 4767 1 20 . ALA . 4767 1 21 . ASP . 4767 1 22 . ASN . 4767 1 23 . ALA . 4767 1 24 . ALA . 4767 1 25 . GLN . 4767 1 26 . VAL . 4767 1 27 . LYS . 4767 1 28 . ASP . 4767 1 29 . ALA . 4767 1 30 . LEU . 4767 1 31 . THR . 4767 1 32 . LYS . 4767 1 33 . MET . 4767 1 34 . ARG . 4767 1 35 . ALA . 4767 1 36 . ALA . 4767 1 37 . ALA . 4767 1 38 . LEU . 4767 1 39 . ASP . 4767 1 40 . ALA . 4767 1 41 . GLN . 4767 1 42 . LYS . 4767 1 43 . ALA . 4767 1 44 . THR . 4767 1 45 . PRO . 4767 1 46 . PRO . 4767 1 47 . LYS . 4767 1 48 . LEU . 4767 1 49 . GLU . 4767 1 50 . ASP . 4767 1 51 . LYS . 4767 1 52 . SER . 4767 1 53 . PRO . 4767 1 54 . ASP . 4767 1 55 . SER . 4767 1 56 . PRO . 4767 1 57 . GLU . 4767 1 58 . MET . 4767 1 59 . LYS . 4767 1 60 . ASP . 4767 1 61 . PHE . 4767 1 62 . ARG . 4767 1 63 . HIS . 4767 1 64 . GLY . 4767 1 65 . PHE . 4767 1 66 . ASP . 4767 1 67 . ILE . 4767 1 68 . LEU . 4767 1 69 . VAL . 4767 1 70 . GLY . 4767 1 71 . GLN . 4767 1 72 . ILE . 4767 1 73 . ASP . 4767 1 74 . ASP . 4767 1 75 . ALA . 4767 1 76 . LEU . 4767 1 77 . LYS . 4767 1 78 . LEU . 4767 1 79 . ALA . 4767 1 80 . ASN . 4767 1 81 . GLU . 4767 1 82 . GLY . 4767 1 83 . LYS . 4767 1 84 . VAL . 4767 1 85 . LYS . 4767 1 86 . GLU . 4767 1 87 . ALA . 4767 1 88 . GLN . 4767 1 89 . ALA . 4767 1 90 . ALA . 4767 1 91 . ALA . 4767 1 92 . GLU . 4767 1 93 . GLN . 4767 1 94 . LEU . 4767 1 95 . LYS . 4767 1 96 . THR . 4767 1 97 . THR . 4767 1 98 . ARG . 4767 1 99 . ASN . 4767 1 100 . ALA . 4767 1 101 . TYR . 4767 1 102 . HIS . 4767 1 103 . GLN . 4767 1 104 . LYS . 4767 1 105 . TYR . 4767 1 106 . ARG . 4767 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 . ALA 1 1 4767 1 . ASP 2 2 4767 1 . LEU 3 3 4767 1 . GLU 4 4 4767 1 . ASP 5 5 4767 1 . ASN 6 6 4767 1 . MET 7 7 4767 1 . GLU 8 8 4767 1 . THR 9 9 4767 1 . LEU 10 10 4767 1 . ASN 11 11 4767 1 . ASP 12 12 4767 1 . ASN 13 13 4767 1 . LEU 14 14 4767 1 . LYS 15 15 4767 1 . VAL 16 16 4767 1 . ILE 17 17 4767 1 . GLU 18 18 4767 1 . LYS 19 19 4767 1 . ALA 20 20 4767 1 . ASP 21 21 4767 1 . ASN 22 22 4767 1 . ALA 23 23 4767 1 . ALA 24 24 4767 1 . GLN 25 25 4767 1 . VAL 26 26 4767 1 . LYS 27 27 4767 1 . ASP 28 28 4767 1 . ALA 29 29 4767 1 . LEU 30 30 4767 1 . THR 31 31 4767 1 . LYS 32 32 4767 1 . MET 33 33 4767 1 . ARG 34 34 4767 1 . ALA 35 35 4767 1 . ALA 36 36 4767 1 . ALA 37 37 4767 1 . LEU 38 38 4767 1 . ASP 39 39 4767 1 . ALA 40 40 4767 1 . GLN 41 41 4767 1 . LYS 42 42 4767 1 . ALA 43 43 4767 1 . THR 44 44 4767 1 . PRO 45 45 4767 1 . PRO 46 46 4767 1 . LYS 47 47 4767 1 . LEU 48 48 4767 1 . GLU 49 49 4767 1 . ASP 50 50 4767 1 . LYS 51 51 4767 1 . SER 52 52 4767 1 . PRO 53 53 4767 1 . ASP 54 54 4767 1 . SER 55 55 4767 1 . PRO 56 56 4767 1 . GLU 57 57 4767 1 . MET 58 58 4767 1 . LYS 59 59 4767 1 . ASP 60 60 4767 1 . PHE 61 61 4767 1 . ARG 62 62 4767 1 . HIS 63 63 4767 1 . GLY 64 64 4767 1 . PHE 65 65 4767 1 . ASP 66 66 4767 1 . ILE 67 67 4767 1 . LEU 68 68 4767 1 . VAL 69 69 4767 1 . GLY 70 70 4767 1 . GLN 71 71 4767 1 . ILE 72 72 4767 1 . ASP 73 73 4767 1 . ASP 74 74 4767 1 . ALA 75 75 4767 1 . LEU 76 76 4767 1 . LYS 77 77 4767 1 . LEU 78 78 4767 1 . ALA 79 79 4767 1 . ASN 80 80 4767 1 . GLU 81 81 4767 1 . GLY 82 82 4767 1 . LYS 83 83 4767 1 . VAL 84 84 4767 1 . LYS 85 85 4767 1 . GLU 86 86 4767 1 . ALA 87 87 4767 1 . GLN 88 88 4767 1 . ALA 89 89 4767 1 . ALA 90 90 4767 1 . ALA 91 91 4767 1 . GLU 92 92 4767 1 . GLN 93 93 4767 1 . LEU 94 94 4767 1 . LYS 95 95 4767 1 . THR 96 96 4767 1 . THR 97 97 4767 1 . ARG 98 98 4767 1 . ASN 99 99 4767 1 . ALA 100 100 4767 1 . TYR 101 101 4767 1 . HIS 102 102 4767 1 . GLN 103 103 4767 1 . LYS 104 104 4767 1 . TYR 105 105 4767 1 . ARG 106 106 4767 1 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 4767 _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 $apo_b562 . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4767 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 4767 _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 $apo_b562 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4767 _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 'apocytochrome b562' '[U-15N; U-13C]' . . 1 $apo_b562 . . 1 . . mM . . . . 4767 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 4767 _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 5.1 0.1 n/a 4767 1 temperature 293 1 K 4767 1 'ionic strength' 0.2 . M 4767 1 stop_ save_ ############################ # Computer software used # ############################ save_REGINE _Software.Sf_category software _Software.Sf_framecode REGINE _Software.Entry_ID 4767 _Software.ID 1 _Software.Name REGINE _Software.Version . _Software.Details 'In-house developed software for assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4767 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _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 4767 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Inova . 500 . . . 4767 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 4767 _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 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 2 HBHA(CBCACO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4767 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4767 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4767 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HBHA(CBCACO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4767 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4767 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4767 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 4767 _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 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.00000000 internal cylindrical parallel_to_Bo . . . . . . 4767 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.10132900 internal cylindrical parallel_to_Bo . . pH . . . 4767 1 C 13 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144954 internal cylindrical parallel_to_Bo . . pH . . . 4767 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_shifts_assigned _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_assigned _Assigned_chem_shift_list.Entry_ID 4767 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 HNCO 1 $sample_1 . 4767 1 2 HBHA(CBCACO)NH 1 $sample_1 . 4767 1 3 HNCACB 1 $sample_1 . 4767 1 4 CBCA(CO)NH 1 $sample_1 . 4767 1 5 '1H-15N TOCSY-HSQC' 1 $sample_1 . 4767 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 ALA HA H 1 4.19 0.05 . 1 . . . . . . . . 4767 1 2 . 1 1 1 1 ALA CA C 13 51.3 0.5 . 1 . . . . . . . . 4767 1 3 . 1 1 1 1 ALA CB C 13 19.1 0.5 . 1 . . . . . . . . 4767 1 4 . 1 1 1 1 ALA C C 13 173.4 0.5 . 1 . . . . . . . . 4767 1 5 . 1 1 2 2 ASP HA H 1 4.69 0.05 . 1 . . . . . . . . 4767 1 6 . 1 1 2 2 ASP CA C 13 53.1 0.5 . 1 . . . . . . . . 4767 1 7 . 1 1 2 2 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 4767 1 8 . 1 1 2 2 ASP C C 13 176.1 0.5 . 1 . . . . . . . . 4767 1 9 . 1 1 3 3 LEU HA H 1 4.10 0.05 . 1 . . . . . . . . 4767 1 10 . 1 1 3 3 LEU CA C 13 58.8 0.5 . 1 . . . . . . . . 4767 1 11 . 1 1 3 3 LEU CB C 13 41.8 0.5 . 1 . . . . . . . . 4767 1 12 . 1 1 3 3 LEU C C 13 178.4 0.5 . 1 . . . . . . . . 4767 1 13 . 1 1 4 4 GLU HA H 1 4.11 0.05 . 1 . . . . . . . . 4767 1 14 . 1 1 4 4 GLU CA C 13 59.1 0.5 . 1 . . . . . . . . 4767 1 15 . 1 1 4 4 GLU CB C 13 28.4 0.5 . 1 . . . . . . . . 4767 1 16 . 1 1 4 4 GLU C C 13 179.0 0.5 . 1 . . . . . . . . 4767 1 17 . 1 1 5 5 ASP HA H 1 4.53 0.05 . 1 . . . . . . . . 4767 1 18 . 1 1 5 5 ASP CA C 13 57.3 0.5 . 1 . . . . . . . . 4767 1 19 . 1 1 5 5 ASP CB C 13 40.0 0.5 . 1 . . . . . . . . 4767 1 20 . 1 1 5 5 ASP C C 13 179.0 0.5 . 1 . . . . . . . . 4767 1 21 . 1 1 6 6 ASN HA H 1 4.62 0.05 . 1 . . . . . . . . 4767 1 22 . 1 1 6 6 ASN CA C 13 56.8 0.5 . 1 . . . . . . . . 4767 1 23 . 1 1 6 6 ASN CB C 13 39.4 0.5 . 1 . . . . . . . . 4767 1 24 . 1 1 6 6 ASN C C 13 177.7 0.5 . 1 . . . . . . . . 4767 1 25 . 1 1 7 7 MET HA H 1 4.56 0.05 . 1 . . . . . . . . 4767 1 26 . 1 1 7 7 MET CA C 13 57.5 0.5 . 1 . . . . . . . . 4767 1 27 . 1 1 7 7 MET CB C 13 30.4 0.5 . 1 . . . . . . . . 4767 1 28 . 1 1 7 7 MET C C 13 179.4 0.5 . 1 . . . . . . . . 4767 1 29 . 1 1 8 8 GLU HA H 1 4.29 0.05 . 1 . . . . . . . . 4767 1 30 . 1 1 8 8 GLU CA C 13 58.8 0.5 . 1 . . . . . . . . 4767 1 31 . 1 1 8 8 GLU CB C 13 28.2 0.5 . 1 . . . . . . . . 4767 1 32 . 1 1 8 8 GLU C C 13 178.4 0.5 . 1 . . . . . . . . 4767 1 33 . 1 1 9 9 THR HA H 1 4.13 0.05 . 1 . . . . . . . . 4767 1 34 . 1 1 9 9 THR CA C 13 66.5 0.5 . 1 . . . . . . . . 4767 1 35 . 1 1 9 9 THR CB C 13 68.0 0.5 . 1 . . . . . . . . 4767 1 36 . 1 1 9 9 THR C C 13 178.3 0.5 . 1 . . . . . . . . 4767 1 37 . 1 1 10 10 LEU HA H 1 4.07 0.05 . 1 . . . . . . . . 4767 1 38 . 1 1 10 10 LEU CA C 13 59.9 0.5 . 1 . . . . . . . . 4767 1 39 . 1 1 10 10 LEU CB C 13 41.5 0.5 . 1 . . . . . . . . 4767 1 40 . 1 1 10 10 LEU C C 13 177.5 0.5 . 1 . . . . . . . . 4767 1 41 . 1 1 11 11 ASN HA H 1 4.47 0.05 . 1 . . . . . . . . 4767 1 42 . 1 1 11 11 ASN CA C 13 56.3 0.5 . 1 . . . . . . . . 4767 1 43 . 1 1 11 11 ASN CB C 13 38.7 0.5 . 1 . . . . . . . . 4767 1 44 . 1 1 11 11 ASN C C 13 178.1 0.5 . 1 . . . . . . . . 4767 1 45 . 1 1 12 12 ASP HA H 1 4.44 0.05 . 1 . . . . . . . . 4767 1 46 . 1 1 12 12 ASP CA C 13 57.4 0.5 . 1 . . . . . . . . 4767 1 47 . 1 1 12 12 ASP CB C 13 39.8 0.5 . 1 . . . . . . . . 4767 1 48 . 1 1 12 12 ASP C C 13 179.6 0.5 . 1 . . . . . . . . 4767 1 49 . 1 1 13 13 ASN HA H 1 4.59 0.05 . 1 . . . . . . . . 4767 1 50 . 1 1 13 13 ASN CA C 13 57.3 0.5 . 1 . . . . . . . . 4767 1 51 . 1 1 13 13 ASN CB C 13 40.5 0.5 . 1 . . . . . . . . 4767 1 52 . 1 1 13 13 ASN C C 13 177.0 0.5 . 1 . . . . . . . . 4767 1 53 . 1 1 14 14 LEU HA H 1 4.16 0.05 . 1 . . . . . . . . 4767 1 54 . 1 1 14 14 LEU CA C 13 58.5 0.5 . 1 . . . . . . . . 4767 1 55 . 1 1 14 14 LEU CB C 13 41.2 0.5 . 1 . . . . . . . . 4767 1 56 . 1 1 14 14 LEU C C 13 179.0 0.5 . 1 . . . . . . . . 4767 1 57 . 1 1 15 15 LYS HA H 1 4.18 0.05 . 1 . . . . . . . . 4767 1 58 . 1 1 15 15 LYS CA C 13 59.2 0.5 . 1 . . . . . . . . 4767 1 59 . 1 1 15 15 LYS CB C 13 31.7 0.5 . 1 . . . . . . . . 4767 1 60 . 1 1 15 15 LYS C C 13 179.3 0.5 . 1 . . . . . . . . 4767 1 61 . 1 1 16 16 VAL HA H 1 3.61 0.05 . 1 . . . . . . . . 4767 1 62 . 1 1 16 16 VAL CA C 13 66.4 0.5 . 1 . . . . . . . . 4767 1 63 . 1 1 16 16 VAL CB C 13 31.3 0.5 . 1 . . . . . . . . 4767 1 64 . 1 1 16 16 VAL C C 13 179.1 0.5 . 1 . . . . . . . . 4767 1 65 . 1 1 17 17 ILE HA H 1 3.44 0.05 . 1 . . . . . . . . 4767 1 66 . 1 1 17 17 ILE CA C 13 66.3 0.5 . 1 . . . . . . . . 4767 1 67 . 1 1 17 17 ILE CB C 13 38.2 0.5 . 1 . . . . . . . . 4767 1 68 . 1 1 17 17 ILE C C 13 177.8 0.5 . 1 . . . . . . . . 4767 1 69 . 1 1 18 18 GLU HA H 1 3.99 0.05 . 1 . . . . . . . . 4767 1 70 . 1 1 18 18 GLU CA C 13 58.5 0.5 . 1 . . . . . . . . 4767 1 71 . 1 1 18 18 GLU CB C 13 28.9 0.5 . 1 . . . . . . . . 4767 1 72 . 1 1 18 18 GLU C C 13 177.6 0.5 . 1 . . . . . . . . 4767 1 73 . 1 1 19 19 LYS HA H 1 4.49 0.05 . 1 . . . . . . . . 4767 1 74 . 1 1 19 19 LYS CA C 13 54.8 0.5 . 1 . . . . . . . . 4767 1 75 . 1 1 19 19 LYS CB C 13 33.0 0.5 . 1 . . . . . . . . 4767 1 76 . 1 1 19 19 LYS C C 13 175.9 0.5 . 1 . . . . . . . . 4767 1 77 . 1 1 20 20 ALA HA H 1 4.21 0.05 . 1 . . . . . . . . 4767 1 78 . 1 1 20 20 ALA CA C 13 53.1 0.5 . 1 . . . . . . . . 4767 1 79 . 1 1 20 20 ALA CB C 13 20.9 0.5 . 1 . . . . . . . . 4767 1 80 . 1 1 20 20 ALA C C 13 177.0 0.5 . 1 . . . . . . . . 4767 1 81 . 1 1 21 21 ASP HA H 1 4.86 0.05 . 1 . . . . . . . . 4767 1 82 . 1 1 21 21 ASP CA C 13 53.3 0.5 . 1 . . . . . . . . 4767 1 83 . 1 1 21 21 ASP CB C 13 42.7 0.5 . 1 . . . . . . . . 4767 1 84 . 1 1 21 21 ASP C C 13 176.1 0.5 . 1 . . . . . . . . 4767 1 85 . 1 1 22 22 ASN HA H 1 5.02 0.05 . 1 . . . . . . . . 4767 1 86 . 1 1 22 22 ASN CA C 13 51.9 0.5 . 1 . . . . . . . . 4767 1 87 . 1 1 22 22 ASN CB C 13 41.2 0.5 . 1 . . . . . . . . 4767 1 88 . 1 1 22 22 ASN C C 13 174.3 0.5 . 1 . . . . . . . . 4767 1 89 . 1 1 23 23 ALA HA H 1 3.84 0.05 . 1 . . . . . . . . 4767 1 90 . 1 1 23 23 ALA CA C 13 55.0 0.5 . 1 . . . . . . . . 4767 1 91 . 1 1 23 23 ALA CB C 13 18.3 0.5 . 1 . . . . . . . . 4767 1 92 . 1 1 23 23 ALA C C 13 178.4 0.5 . 1 . . . . . . . . 4767 1 93 . 1 1 24 24 ALA HA H 1 4.10 0.05 . 1 . . . . . . . . 4767 1 94 . 1 1 24 24 ALA CA C 13 55.5 0.5 . 1 . . . . . . . . 4767 1 95 . 1 1 24 24 ALA CB C 13 17.5 0.5 . 1 . . . . . . . . 4767 1 96 . 1 1 24 24 ALA C C 13 180.6 0.5 . 1 . . . . . . . . 4767 1 97 . 1 1 25 25 GLN HA H 1 4.20 0.05 . 1 . . . . . . . . 4767 1 98 . 1 1 25 25 GLN CA C 13 58.3 0.5 . 1 . . . . . . . . 4767 1 99 . 1 1 25 25 GLN CB C 13 29.6 0.5 . 1 . . . . . . . . 4767 1 100 . 1 1 25 25 GLN C C 13 179.7 0.5 . 1 . . . . . . . . 4767 1 101 . 1 1 26 26 VAL HA H 1 3.56 0.05 . 1 . . . . . . . . 4767 1 102 . 1 1 26 26 VAL CA C 13 66.8 0.5 . 1 . . . . . . . . 4767 1 103 . 1 1 26 26 VAL CB C 13 31.7 0.5 . 1 . . . . . . . . 4767 1 104 . 1 1 26 26 VAL C C 13 176.8 0.5 . 1 . . . . . . . . 4767 1 105 . 1 1 27 27 LYS HA H 1 3.79 0.05 . 1 . . . . . . . . 4767 1 106 . 1 1 27 27 LYS CA C 13 60.4 0.5 . 1 . . . . . . . . 4767 1 107 . 1 1 27 27 LYS CB C 13 32.3 0.5 . 1 . . . . . . . . 4767 1 108 . 1 1 27 27 LYS C C 13 179.0 0.5 . 1 . . . . . . . . 4767 1 109 . 1 1 28 28 ASP HA H 1 4.41 0.05 . 1 . . . . . . . . 4767 1 110 . 1 1 28 28 ASP CA C 13 57.5 0.5 . 1 . . . . . . . . 4767 1 111 . 1 1 28 28 ASP CB C 13 41.2 0.5 . 1 . . . . . . . . 4767 1 112 . 1 1 28 28 ASP C C 13 177.9 0.5 . 1 . . . . . . . . 4767 1 113 . 1 1 29 29 ALA HA H 1 4.26 0.05 . 1 . . . . . . . . 4767 1 114 . 1 1 29 29 ALA CA C 13 54.8 0.5 . 1 . . . . . . . . 4767 1 115 . 1 1 29 29 ALA CB C 13 19.5 0.5 . 1 . . . . . . . . 4767 1 116 . 1 1 29 29 ALA C C 13 180.5 0.5 . 1 . . . . . . . . 4767 1 117 . 1 1 30 30 LEU HA H 1 4.19 0.05 . 1 . . . . . . . . 4767 1 118 . 1 1 30 30 LEU CA C 13 57.6 0.5 . 1 . . . . . . . . 4767 1 119 . 1 1 30 30 LEU CB C 13 42.4 0.5 . 1 . . . . . . . . 4767 1 120 . 1 1 30 30 LEU C C 13 179.1 0.5 . 1 . . . . . . . . 4767 1 121 . 1 1 31 31 THR HA H 1 3.83 0.05 . 1 . . . . . . . . 4767 1 122 . 1 1 31 31 THR CA C 13 67.6 0.5 . 1 . . . . . . . . 4767 1 123 . 1 1 31 31 THR CB C 13 68.1 0.5 . 1 . . . . . . . . 4767 1 124 . 1 1 31 31 THR C C 13 177.5 0.5 . 1 . . . . . . . . 4767 1 125 . 1 1 32 32 LYS HA H 1 4.16 0.05 . 1 . . . . . . . . 4767 1 126 . 1 1 32 32 LYS CA C 13 59.4 0.5 . 1 . . . . . . . . 4767 1 127 . 1 1 32 32 LYS CB C 13 32.4 0.5 . 1 . . . . . . . . 4767 1 128 . 1 1 32 32 LYS C C 13 180.6 0.5 . 1 . . . . . . . . 4767 1 129 . 1 1 33 33 MET HA H 1 3.79 0.05 . 1 . . . . . . . . 4767 1 130 . 1 1 33 33 MET CA C 13 59.9 0.5 . 1 . . . . . . . . 4767 1 131 . 1 1 33 33 MET CB C 13 33.6 0.5 . 1 . . . . . . . . 4767 1 132 . 1 1 33 33 MET C C 13 176.7 0.5 . 1 . . . . . . . . 4767 1 133 . 1 1 34 34 ARG HA H 1 3.71 0.05 . 1 . . . . . . . . 4767 1 134 . 1 1 34 34 ARG CA C 13 60.2 0.5 . 1 . . . . . . . . 4767 1 135 . 1 1 34 34 ARG CB C 13 30.5 0.5 . 1 . . . . . . . . 4767 1 136 . 1 1 34 34 ARG C C 13 177.2 0.5 . 1 . . . . . . . . 4767 1 137 . 1 1 35 35 ALA HA H 1 4.14 0.05 . 1 . . . . . . . . 4767 1 138 . 1 1 35 35 ALA CA C 13 54.6 0.5 . 1 . . . . . . . . 4767 1 139 . 1 1 35 35 ALA CB C 13 17.8 0.5 . 1 . . . . . . . . 4767 1 140 . 1 1 35 35 ALA C C 13 180.5 0.5 . 1 . . . . . . . . 4767 1 141 . 1 1 36 36 ALA HA H 1 4.21 0.05 . 1 . . . . . . . . 4767 1 142 . 1 1 36 36 ALA CA C 13 54.6 0.5 . 1 . . . . . . . . 4767 1 143 . 1 1 36 36 ALA CB C 13 18.1 0.5 . 1 . . . . . . . . 4767 1 144 . 1 1 36 36 ALA C C 13 179.2 0.5 . 1 . . . . . . . . 4767 1 145 . 1 1 37 37 ALA HA H 1 3.93 0.05 . 1 . . . . . . . . 4767 1 146 . 1 1 37 37 ALA CA C 13 55.0 0.5 . 1 . . . . . . . . 4767 1 147 . 1 1 37 37 ALA CB C 13 18.6 0.5 . 1 . . . . . . . . 4767 1 148 . 1 1 37 37 ALA C C 13 178.5 0.5 . 1 . . . . . . . . 4767 1 149 . 1 1 38 38 LEU HA H 1 3.99 0.05 . 1 . . . . . . . . 4767 1 150 . 1 1 38 38 LEU CA C 13 57.3 0.5 . 1 . . . . . . . . 4767 1 151 . 1 1 38 38 LEU CB C 13 42.0 0.5 . 1 . . . . . . . . 4767 1 152 . 1 1 38 38 LEU C C 13 179.9 0.5 . 1 . . . . . . . . 4767 1 153 . 1 1 39 39 ASP HA H 1 4.43 0.05 . 1 . . . . . . . . 4767 1 154 . 1 1 39 39 ASP CA C 13 57.2 0.5 . 1 . . . . . . . . 4767 1 155 . 1 1 39 39 ASP CB C 13 41.2 0.5 . 1 . . . . . . . . 4767 1 156 . 1 1 39 39 ASP C C 13 179.3 0.5 . 1 . . . . . . . . 4767 1 157 . 1 1 40 40 ALA HA H 1 3.83 0.05 . 1 . . . . . . . . 4767 1 158 . 1 1 40 40 ALA CA C 13 54.6 0.5 . 1 . . . . . . . . 4767 1 159 . 1 1 40 40 ALA CB C 13 18.2 0.5 . 1 . . . . . . . . 4767 1 160 . 1 1 40 40 ALA C C 13 177.8 0.5 . 1 . . . . . . . . 4767 1 161 . 1 1 41 41 GLN HA H 1 3.37 0.05 . 1 . . . . . . . . 4767 1 162 . 1 1 41 41 GLN CA C 13 57.5 0.5 . 1 . . . . . . . . 4767 1 163 . 1 1 41 41 GLN CB C 13 29.1 0.5 . 1 . . . . . . . . 4767 1 164 . 1 1 41 41 GLN C C 13 175.6 0.5 . 1 . . . . . . . . 4767 1 165 . 1 1 42 42 LYS HA H 1 4.34 0.05 . 1 . . . . . . . . 4767 1 166 . 1 1 42 42 LYS CA C 13 55.9 0.5 . 1 . . . . . . . . 4767 1 167 . 1 1 42 42 LYS CB C 13 32.9 0.5 . 1 . . . . . . . . 4767 1 168 . 1 1 42 42 LYS C C 13 176.7 0.5 . 1 . . . . . . . . 4767 1 169 . 1 1 43 43 ALA HA H 1 4.46 0.05 . 1 . . . . . . . . 4767 1 170 . 1 1 43 43 ALA CA C 13 51.5 0.5 . 1 . . . . . . . . 4767 1 171 . 1 1 43 43 ALA CB C 13 20.4 0.5 . 1 . . . . . . . . 4767 1 172 . 1 1 43 43 ALA C C 13 175.8 0.5 . 1 . . . . . . . . 4767 1 173 . 1 1 44 44 THR HA H 1 4.45 0.05 . 1 . . . . . . . . 4767 1 174 . 1 1 44 44 THR CA C 13 59.2 0.5 . 1 . . . . . . . . 4767 1 175 . 1 1 44 44 THR CB C 13 70.0 0.5 . 1 . . . . . . . . 4767 1 176 . 1 1 46 46 PRO HA H 1 4.38 0.05 . 1 . . . . . . . . 4767 1 177 . 1 1 46 46 PRO CA C 13 64.7 0.5 . 1 . . . . . . . . 4767 1 178 . 1 1 46 46 PRO CB C 13 31.9 0.5 . 1 . . . . . . . . 4767 1 179 . 1 1 46 46 PRO C C 13 178.7 0.5 . 1 . . . . . . . . 4767 1 180 . 1 1 47 47 LYS HA H 1 4.24 0.05 . 1 . . . . . . . . 4767 1 181 . 1 1 47 47 LYS CA C 13 57.6 0.5 . 1 . . . . . . . . 4767 1 182 . 1 1 47 47 LYS CB C 13 31.9 0.5 . 1 . . . . . . . . 4767 1 183 . 1 1 47 47 LYS C C 13 176.9 0.5 . 1 . . . . . . . . 4767 1 184 . 1 1 48 48 LEU HA H 1 4.56 0.05 . 1 . . . . . . . . 4767 1 185 . 1 1 48 48 LEU CA C 13 53.5 0.5 . 1 . . . . . . . . 4767 1 186 . 1 1 48 48 LEU CB C 13 41.7 0.5 . 1 . . . . . . . . 4767 1 187 . 1 1 49 49 GLU HA H 1 3.99 0.05 . 1 . . . . . . . . 4767 1 188 . 1 1 49 49 GLU CA C 13 58.6 0.5 . 1 . . . . . . . . 4767 1 189 . 1 1 49 49 GLU CB C 13 29.0 0.5 . 1 . . . . . . . . 4767 1 190 . 1 1 49 49 GLU C C 13 176.3 0.5 . 1 . . . . . . . . 4767 1 191 . 1 1 50 50 ASP HA H 1 4.71 0.05 . 1 . . . . . . . . 4767 1 192 . 1 1 50 50 ASP CA C 13 53.5 0.5 . 1 . . . . . . . . 4767 1 193 . 1 1 50 50 ASP CB C 13 39.9 0.5 . 1 . . . . . . . . 4767 1 194 . 1 1 50 50 ASP C C 13 176.1 0.5 . 1 . . . . . . . . 4767 1 195 . 1 1 51 51 LYS HA H 1 4.56 0.05 . 1 . . . . . . . . 4767 1 196 . 1 1 51 51 LYS CA C 13 53.7 0.5 . 1 . . . . . . . . 4767 1 197 . 1 1 51 51 LYS CB C 13 32.6 0.5 . 1 . . . . . . . . 4767 1 198 . 1 1 51 51 LYS C C 13 176.8 0.5 . 1 . . . . . . . . 4767 1 199 . 1 1 52 52 SER HA H 1 4.80 0.05 . 1 . . . . . . . . 4767 1 200 . 1 1 52 52 SER CA C 13 56.5 0.5 . 1 . . . . . . . . 4767 1 201 . 1 1 52 52 SER CB C 13 62.7 0.5 . 1 . . . . . . . . 4767 1 202 . 1 1 53 53 PRO HA H 1 4.42 0.05 . 1 . . . . . . . . 4767 1 203 . 1 1 53 53 PRO CA C 13 65.0 0.5 . 1 . . . . . . . . 4767 1 204 . 1 1 53 53 PRO CB C 13 31.7 0.5 . 1 . . . . . . . . 4767 1 205 . 1 1 53 53 PRO C C 13 175.9 0.5 . 1 . . . . . . . . 4767 1 206 . 1 1 54 54 ASP HA H 1 4.79 0.05 . 1 . . . . . . . . 4767 1 207 . 1 1 54 54 ASP CA C 13 52.8 0.5 . 1 . . . . . . . . 4767 1 208 . 1 1 54 54 ASP CB C 13 40.6 0.5 . 1 . . . . . . . . 4767 1 209 . 1 1 54 54 ASP C C 13 175.6 0.5 . 1 . . . . . . . . 4767 1 210 . 1 1 55 55 SER HA H 1 4.60 0.05 . 1 . . . . . . . . 4767 1 211 . 1 1 55 55 SER CA C 13 56.7 0.5 . 1 . . . . . . . . 4767 1 212 . 1 1 55 55 SER CB C 13 62.8 0.5 . 1 . . . . . . . . 4767 1 213 . 1 1 56 56 PRO HA H 1 4.27 0.05 . 1 . . . . . . . . 4767 1 214 . 1 1 56 56 PRO CA C 13 65.5 0.5 . 1 . . . . . . . . 4767 1 215 . 1 1 56 56 PRO CB C 13 31.6 0.5 . 1 . . . . . . . . 4767 1 216 . 1 1 56 56 PRO C C 13 179.5 0.5 . 1 . . . . . . . . 4767 1 217 . 1 1 57 57 GLU HA H 1 4.23 0.05 . 1 . . . . . . . . 4767 1 218 . 1 1 57 57 GLU CA C 13 60.1 0.5 . 1 . . . . . . . . 4767 1 219 . 1 1 57 57 GLU CB C 13 29.4 0.5 . 1 . . . . . . . . 4767 1 220 . 1 1 57 57 GLU C C 13 179.9 0.5 . 1 . . . . . . . . 4767 1 221 . 1 1 58 58 MET HA H 1 4.27 0.05 . 1 . . . . . . . . 4767 1 222 . 1 1 58 58 MET CA C 13 56.2 0.5 . 1 . . . . . . . . 4767 1 223 . 1 1 58 58 MET CB C 13 30.3 0.5 . 1 . . . . . . . . 4767 1 224 . 1 1 58 58 MET C C 13 179.4 0.5 . 1 . . . . . . . . 4767 1 225 . 1 1 59 59 LYS HA H 1 4.12 0.05 . 1 . . . . . . . . 4767 1 226 . 1 1 59 59 LYS CA C 13 60.5 0.5 . 1 . . . . . . . . 4767 1 227 . 1 1 59 59 LYS CB C 13 32.0 0.5 . 1 . . . . . . . . 4767 1 228 . 1 1 59 59 LYS C C 13 180.3 0.5 . 1 . . . . . . . . 4767 1 229 . 1 1 60 60 ASP HA H 1 4.65 0.05 . 1 . . . . . . . . 4767 1 230 . 1 1 60 60 ASP CA C 13 57.5 0.5 . 1 . . . . . . . . 4767 1 231 . 1 1 60 60 ASP CB C 13 41.0 0.5 . 1 . . . . . . . . 4767 1 232 . 1 1 60 60 ASP C C 13 178.3 0.5 . 1 . . . . . . . . 4767 1 233 . 1 1 61 61 PHE HA H 1 4.44 0.05 . 1 . . . . . . . . 4767 1 234 . 1 1 61 61 PHE CA C 13 61.5 0.5 . 1 . . . . . . . . 4767 1 235 . 1 1 61 61 PHE CB C 13 39.0 0.5 . 1 . . . . . . . . 4767 1 236 . 1 1 61 61 PHE C C 13 178.5 0.5 . 1 . . . . . . . . 4767 1 237 . 1 1 62 62 ARG HA H 1 4.06 0.05 . 1 . . . . . . . . 4767 1 238 . 1 1 62 62 ARG CA C 13 61.1 0.5 . 1 . . . . . . . . 4767 1 239 . 1 1 62 62 ARG CB C 13 30.4 0.5 . 1 . . . . . . . . 4767 1 240 . 1 1 62 62 ARG C C 13 176.8 0.5 . 1 . . . . . . . . 4767 1 241 . 1 1 63 63 HIS HA H 1 4.72 0.05 . 1 . . . . . . . . 4767 1 242 . 1 1 63 63 HIS CA C 13 58.4 0.5 . 1 . . . . . . . . 4767 1 243 . 1 1 63 63 HIS CB C 13 28.0 0.5 . 1 . . . . . . . . 4767 1 244 . 1 1 63 63 HIS C C 13 177.2 0.5 . 1 . . . . . . . . 4767 1 245 . 1 1 64 64 GLY HA2 H 1 3.62 0.05 . 2 . . . . . . . . 4767 1 246 . 1 1 64 64 GLY HA3 H 1 3.29 0.05 . 2 . . . . . . . . 4767 1 247 . 1 1 64 64 GLY CA C 13 47.0 0.5 . 1 . . . . . . . . 4767 1 248 . 1 1 64 64 GLY C C 13 176.7 0.5 . 1 . . . . . . . . 4767 1 249 . 1 1 65 65 PHE HA H 1 4.21 0.05 . 1 . . . . . . . . 4767 1 250 . 1 1 65 65 PHE CA C 13 62.4 0.5 . 1 . . . . . . . . 4767 1 251 . 1 1 65 65 PHE CB C 13 39.2 0.5 . 1 . . . . . . . . 4767 1 252 . 1 1 65 65 PHE C C 13 176.9 0.5 . 1 . . . . . . . . 4767 1 253 . 1 1 66 66 ASP HA H 1 4.51 0.05 . 1 . . . . . . . . 4767 1 254 . 1 1 66 66 ASP CA C 13 57.9 0.5 . 1 . . . . . . . . 4767 1 255 . 1 1 66 66 ASP CB C 13 39.8 0.5 . 1 . . . . . . . . 4767 1 256 . 1 1 66 66 ASP C C 13 179.9 0.5 . 1 . . . . . . . . 4767 1 257 . 1 1 67 67 ILE HA H 1 3.70 0.05 . 1 . . . . . . . . 4767 1 258 . 1 1 67 67 ILE CA C 13 63.5 0.5 . 1 . . . . . . . . 4767 1 259 . 1 1 67 67 ILE CB C 13 36.7 0.5 . 1 . . . . . . . . 4767 1 260 . 1 1 67 67 ILE C C 13 179 0.5 . 1 . . . . . . . . 4767 1 261 . 1 1 68 68 LEU HA H 1 4.27 0.05 . 1 . . . . . . . . 4767 1 262 . 1 1 68 68 LEU CA C 13 58.4 0.5 . 1 . . . . . . . . 4767 1 263 . 1 1 68 68 LEU CB C 13 42.4 0.5 . 1 . . . . . . . . 4767 1 264 . 1 1 68 68 LEU C C 13 178.6 0.5 . 1 . . . . . . . . 4767 1 265 . 1 1 69 69 VAL HA H 1 3.49 0.05 . 1 . . . . . . . . 4767 1 266 . 1 1 69 69 VAL CA C 13 68.0 0.5 . 1 . . . . . . . . 4767 1 267 . 1 1 69 69 VAL CB C 13 31.4 0.5 . 1 . . . . . . . . 4767 1 268 . 1 1 69 69 VAL C C 13 177.4 0.5 . 1 . . . . . . . . 4767 1 269 . 1 1 70 70 GLY HA2 H 1 3.99 0.05 . 1 . . . . . . . . 4767 1 270 . 1 1 70 70 GLY HA3 H 1 3.99 0.05 . 1 . . . . . . . . 4767 1 271 . 1 1 70 70 GLY CA C 13 47.8 0.5 . 1 . . . . . . . . 4767 1 272 . 1 1 70 70 GLY C C 13 176.5 0.5 . 1 . . . . . . . . 4767 1 273 . 1 1 71 71 GLN HA H 1 4.24 0.05 . 1 . . . . . . . . 4767 1 274 . 1 1 71 71 GLN CA C 13 59.2 0.5 . 1 . . . . . . . . 4767 1 275 . 1 1 71 71 GLN CB C 13 29.1 0.5 . 1 . . . . . . . . 4767 1 276 . 1 1 71 71 GLN C C 13 180.4 0.5 . 1 . . . . . . . . 4767 1 277 . 1 1 72 72 ILE HA H 1 3.57 0.05 . 1 . . . . . . . . 4767 1 278 . 1 1 72 72 ILE CA C 13 65.7 0.5 . 1 . . . . . . . . 4767 1 279 . 1 1 72 72 ILE CB C 13 37.9 0.5 . 1 . . . . . . . . 4767 1 280 . 1 1 72 72 ILE C C 13 177.5 0.5 . 1 . . . . . . . . 4767 1 281 . 1 1 73 73 ASP HA H 1 4.66 0.05 . 1 . . . . . . . . 4767 1 282 . 1 1 73 73 ASP CA C 13 59.9 0.5 . 1 . . . . . . . . 4767 1 283 . 1 1 73 73 ASP CB C 13 39.2 0.5 . 1 . . . . . . . . 4767 1 284 . 1 1 73 73 ASP C C 13 179.0 0.5 . 1 . . . . . . . . 4767 1 285 . 1 1 74 74 ASP HA H 1 4.54 0.05 . 1 . . . . . . . . 4767 1 286 . 1 1 74 74 ASP CA C 13 57.6 0.5 . 1 . . . . . . . . 4767 1 287 . 1 1 74 74 ASP CB C 13 39.9 0.5 . 1 . . . . . . . . 4767 1 288 . 1 1 74 74 ASP C C 13 178.8 0.5 . 1 . . . . . . . . 4767 1 289 . 1 1 75 75 ALA HA H 1 4.14 0.05 . 1 . . . . . . . . 4767 1 290 . 1 1 75 75 ALA CA C 13 55.2 0.5 . 1 . . . . . . . . 4767 1 291 . 1 1 75 75 ALA CB C 13 17.8 0.5 . 1 . . . . . . . . 4767 1 292 . 1 1 75 75 ALA C C 13 179.1 0.5 . 1 . . . . . . . . 4767 1 293 . 1 1 76 76 LEU HA H 1 3.89 0.05 . 1 . . . . . . . . 4767 1 294 . 1 1 76 76 LEU CA C 13 57.7 0.5 . 1 . . . . . . . . 4767 1 295 . 1 1 76 76 LEU CB C 13 42.1 0.5 . 1 . . . . . . . . 4767 1 296 . 1 1 76 76 LEU C C 13 178.6 0.5 . 1 . . . . . . . . 4767 1 297 . 1 1 77 77 LYS HA H 1 4.10 0.05 . 1 . . . . . . . . 4767 1 298 . 1 1 77 77 LYS CA C 13 60.0 0.5 . 1 . . . . . . . . 4767 1 299 . 1 1 77 77 LYS CB C 13 32.1 0.5 . 1 . . . . . . . . 4767 1 300 . 1 1 77 77 LYS C C 13 179.2 0.5 . 1 . . . . . . . . 4767 1 301 . 1 1 78 78 LEU HA H 1 4.16 0.05 . 1 . . . . . . . . 4767 1 302 . 1 1 78 78 LEU CA C 13 58.0 0.5 . 1 . . . . . . . . 4767 1 303 . 1 1 78 78 LEU CB C 13 41.5 0.5 . 1 . . . . . . . . 4767 1 304 . 1 1 78 78 LEU C C 13 179.4 0.5 . 1 . . . . . . . . 4767 1 305 . 1 1 79 79 ALA HA H 1 3.74 0.05 . 1 . . . . . . . . 4767 1 306 . 1 1 79 79 ALA CA C 13 55.6 0.5 . 1 . . . . . . . . 4767 1 307 . 1 1 79 79 ALA CB C 13 17.1 0.5 . 1 . . . . . . . . 4767 1 308 . 1 1 79 79 ALA C C 13 180.9 0.5 . 1 . . . . . . . . 4767 1 309 . 1 1 80 80 ASN HA H 1 4.53 0.05 . 1 . . . . . . . . 4767 1 310 . 1 1 80 80 ASN CA C 13 55.8 0.5 . 1 . . . . . . . . 4767 1 311 . 1 1 80 80 ASN CB C 13 38.2 0.5 . 1 . . . . . . . . 4767 1 312 . 1 1 80 80 ASN C C 13 177.0 0.5 . 1 . . . . . . . . 4767 1 313 . 1 1 81 81 GLU HA H 1 4.49 0.05 . 1 . . . . . . . . 4767 1 314 . 1 1 81 81 GLU CA C 13 56.3 0.5 . 1 . . . . . . . . 4767 1 315 . 1 1 81 81 GLU CB C 13 29.7 0.5 . 1 . . . . . . . . 4767 1 316 . 1 1 81 81 GLU C C 13 176.4 0.5 . 1 . . . . . . . . 4767 1 317 . 1 1 82 82 GLY HA2 H 1 4.35 0.05 . 2 . . . . . . . . 4767 1 318 . 1 1 82 82 GLY HA3 H 1 3.61 0.05 . 2 . . . . . . . . 4767 1 319 . 1 1 82 82 GLY CA C 13 45.4 0.5 . 1 . . . . . . . . 4767 1 320 . 1 1 82 82 GLY C C 13 174.7 0.5 . 1 . . . . . . . . 4767 1 321 . 1 1 83 83 LYS HA H 1 4.56 0.05 . 1 . . . . . . . . 4767 1 322 . 1 1 83 83 LYS CA C 13 54.5 0.5 . 1 . . . . . . . . 4767 1 323 . 1 1 83 83 LYS CB C 13 30.4 0.5 . 1 . . . . . . . . 4767 1 324 . 1 1 83 83 LYS C C 13 175.8 0.5 . 1 . . . . . . . . 4767 1 325 . 1 1 84 84 VAL HA H 1 3.29 0.05 . 1 . . . . . . . . 4767 1 326 . 1 1 84 84 VAL CA C 13 67.7 0.5 . 1 . . . . . . . . 4767 1 327 . 1 1 84 84 VAL CB C 13 31.7 0.5 . 1 . . . . . . . . 4767 1 328 . 1 1 84 84 VAL C C 13 176.0 0.5 . 1 . . . . . . . . 4767 1 329 . 1 1 85 85 LYS HA H 1 4.52 0.05 . 1 . . . . . . . . 4767 1 330 . 1 1 85 85 LYS CA C 13 58.9 0.5 . 1 . . . . . . . . 4767 1 331 . 1 1 85 85 LYS CB C 13 31.2 0.5 . 1 . . . . . . . . 4767 1 332 . 1 1 85 85 LYS C C 13 180.7 0.5 . 1 . . . . . . . . 4767 1 333 . 1 1 86 86 GLU HA H 1 4.11 0.05 . 1 . . . . . . . . 4767 1 334 . 1 1 86 86 GLU CA C 13 60.3 0.5 . 1 . . . . . . . . 4767 1 335 . 1 1 86 86 GLU CB C 13 28.5 0.5 . 1 . . . . . . . . 4767 1 336 . 1 1 86 86 GLU C C 13 179.8 0.5 . 1 . . . . . . . . 4767 1 337 . 1 1 87 87 ALA HA H 1 4.13 0.05 . 1 . . . . . . . . 4767 1 338 . 1 1 87 87 ALA CA C 13 55.4 0.5 . 1 . . . . . . . . 4767 1 339 . 1 1 87 87 ALA CB C 13 18.4 0.5 . 1 . . . . . . . . 4767 1 340 . 1 1 87 87 ALA C C 13 179.4 0.5 . 1 . . . . . . . . 4767 1 341 . 1 1 88 88 GLN HA H 1 3.79 0.05 . 1 . . . . . . . . 4767 1 342 . 1 1 88 88 GLN CA C 13 57.8 0.5 . 1 . . . . . . . . 4767 1 343 . 1 1 88 88 GLN CB C 13 28.7 0.5 . 1 . . . . . . . . 4767 1 344 . 1 1 88 88 GLN C C 13 179.1 0.5 . 1 . . . . . . . . 4767 1 345 . 1 1 89 89 ALA HA H 1 4.24 0.05 . 1 . . . . . . . . 4767 1 346 . 1 1 89 89 ALA CA C 13 55.5 0.5 . 1 . . . . . . . . 4767 1 347 . 1 1 89 89 ALA CB C 13 17.5 0.5 . 1 . . . . . . . . 4767 1 348 . 1 1 89 89 ALA C C 13 180.8 0.5 . 1 . . . . . . . . 4767 1 349 . 1 1 90 90 ALA HA H 1 4.21 0.05 . 1 . . . . . . . . 4767 1 350 . 1 1 90 90 ALA CA C 13 54.9 0.5 . 1 . . . . . . . . 4767 1 351 . 1 1 90 90 ALA CB C 13 17.5 0.5 . 1 . . . . . . . . 4767 1 352 . 1 1 90 90 ALA C C 13 181.0 0.5 . 1 . . . . . . . . 4767 1 353 . 1 1 91 91 ALA HA H 1 4.01 0.05 . 1 . . . . . . . . 4767 1 354 . 1 1 91 91 ALA CA C 13 54.4 0.5 . 1 . . . . . . . . 4767 1 355 . 1 1 91 91 ALA CB C 13 18.0 0.5 . 1 . . . . . . . . 4767 1 356 . 1 1 91 91 ALA C C 13 178.4 0.5 . 1 . . . . . . . . 4767 1 357 . 1 1 92 92 GLU HA H 1 4.15 0.05 . 1 . . . . . . . . 4767 1 358 . 1 1 92 92 GLU CA C 13 58.3 0.5 . 1 . . . . . . . . 4767 1 359 . 1 1 92 92 GLU CB C 13 28.6 0.5 . 1 . . . . . . . . 4767 1 360 . 1 1 92 92 GLU C C 13 179.2 0.5 . 1 . . . . . . . . 4767 1 361 . 1 1 93 93 GLN HA H 1 4.26 0.05 . 1 . . . . . . . . 4767 1 362 . 1 1 93 93 GLN CA C 13 57.1 0.5 . 1 . . . . . . . . 4767 1 363 . 1 1 93 93 GLN CB C 13 28.3 0.5 . 1 . . . . . . . . 4767 1 364 . 1 1 93 93 GLN C C 13 177.7 0.5 . 1 . . . . . . . . 4767 1 365 . 1 1 94 94 LEU HA H 1 4.17 0.05 . 1 . . . . . . . . 4767 1 366 . 1 1 94 94 LEU CA C 13 56.9 0.5 . 1 . . . . . . . . 4767 1 367 . 1 1 94 94 LEU CB C 13 41.2 0.5 . 1 . . . . . . . . 4767 1 368 . 1 1 95 95 LYS HA H 1 4.01 0.05 . 1 . . . . . . . . 4767 1 369 . 1 1 95 95 LYS CA C 13 58.8 0.5 . 1 . . . . . . . . 4767 1 370 . 1 1 95 95 LYS CB C 13 32.5 0.5 . 1 . . . . . . . . 4767 1 371 . 1 1 95 95 LYS C C 13 177.9 0.5 . 1 . . . . . . . . 4767 1 372 . 1 1 96 96 THR HA H 1 4.23 0.05 . 1 . . . . . . . . 4767 1 373 . 1 1 96 96 THR CA C 13 63.4 0.5 . 1 . . . . . . . . 4767 1 374 . 1 1 96 96 THR CB C 13 68.8 0.5 . 1 . . . . . . . . 4767 1 375 . 1 1 97 97 THR HA H 1 4.13 0.05 . 1 . . . . . . . . 4767 1 376 . 1 1 97 97 THR CA C 13 63.8 0.5 . 1 . . . . . . . . 4767 1 377 . 1 1 97 97 THR CB C 13 68.8 0.5 . 1 . . . . . . . . 4767 1 378 . 1 1 97 97 THR C C 13 175.3 0.5 . 1 . . . . . . . . 4767 1 379 . 1 1 98 98 ARG HA H 1 4.13 0.05 . 1 . . . . . . . . 4767 1 380 . 1 1 98 98 ARG CA C 13 58.0 0.5 . 1 . . . . . . . . 4767 1 381 . 1 1 98 98 ARG CB C 13 29.7 0.5 . 1 . . . . . . . . 4767 1 382 . 1 1 98 98 ARG C C 13 177.6 0.5 . 1 . . . . . . . . 4767 1 383 . 1 1 99 99 ASN HA H 1 4.59 0.05 . 1 . . . . . . . . 4767 1 384 . 1 1 99 99 ASN CA C 13 54.7 0.5 . 1 . . . . . . . . 4767 1 385 . 1 1 99 99 ASN CB C 13 38.2 0.5 . 1 . . . . . . . . 4767 1 386 . 1 1 99 99 ASN C C 13 176.5 0.5 . 1 . . . . . . . . 4767 1 387 . 1 1 100 100 ALA HA H 1 4.15 0.05 . 1 . . . . . . . . 4767 1 388 . 1 1 100 100 ALA CA C 13 54.2 0.5 . 1 . . . . . . . . 4767 1 389 . 1 1 100 100 ALA CB C 13 18.0 0.5 . 1 . . . . . . . . 4767 1 390 . 1 1 100 100 ALA C C 13 179.2 0.5 . 1 . . . . . . . . 4767 1 391 . 1 1 101 101 TYR HA H 1 4.40 0.05 . 1 . . . . . . . . 4767 1 392 . 1 1 101 101 TYR CA C 13 59.9 0.5 . 1 . . . . . . . . 4767 1 393 . 1 1 101 101 TYR CB C 13 38.1 0.5 . 1 . . . . . . . . 4767 1 394 . 1 1 101 101 TYR C C 13 176.6 0.5 . 1 . . . . . . . . 4767 1 395 . 1 1 102 102 HIS HA H 1 4.57 0.05 . 1 . . . . . . . . 4767 1 396 . 1 1 102 102 HIS CA C 13 56.7 0.5 . 1 . . . . . . . . 4767 1 397 . 1 1 102 102 HIS CB C 13 29.3 0.5 . 1 . . . . . . . . 4767 1 398 . 1 1 102 102 HIS C C 13 175.5 0.5 . 1 . . . . . . . . 4767 1 399 . 1 1 103 103 GLN HA H 1 4.15 0.05 . 1 . . . . . . . . 4767 1 400 . 1 1 103 103 GLN CA C 13 56.9 0.5 . 1 . . . . . . . . 4767 1 401 . 1 1 103 103 GLN CB C 13 28.1 0.5 . 1 . . . . . . . . 4767 1 402 . 1 1 103 103 GLN C C 13 176.4 0.5 . 1 . . . . . . . . 4767 1 403 . 1 1 104 104 LYS HA H 1 4.09 0.05 . 1 . . . . . . . . 4767 1 404 . 1 1 104 104 LYS CA C 13 57.0 0.5 . 1 . . . . . . . . 4767 1 405 . 1 1 104 104 LYS CB C 13 40.8 0.5 . 1 . . . . . . . . 4767 1 406 . 1 1 104 104 LYS C C 13 176.8 0.5 . 1 . . . . . . . . 4767 1 407 . 1 1 105 105 TYR HA H 1 4.70 0.05 . 1 . . . . . . . . 4767 1 408 . 1 1 105 105 TYR C C 13 174.3 0.5 . 1 . . . . . . . . 4767 1 409 . 1 1 106 106 ARG HA H 1 4.17 0.05 . 1 . . . . . . . . 4767 1 410 . 1 1 106 106 ARG CA C 13 57.3 0.5 . 1 . . . . . . . . 4767 1 411 . 1 1 106 106 ARG CB C 13 30.9 0.5 . 1 . . . . . . . . 4767 1 stop_ save_