data_18326 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18326 _Entry.Title ; 1H, 13C, and 15N resonance assignments of Ni(II)-NmtR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-13 _Entry.Accession_date 2012-03-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Chul Won' Lee . . . 18326 2 David Giedroc . . . 18326 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18326 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA binding protein' . 18326 'Mycobacterium tuberculosis' . 18326 'Ni(II) binding protein' . 18326 'synmetric homodimer' . 18326 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18326 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 18326 '15N chemical shifts' 81 18326 '1H chemical shifts' 81 18326 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 . . 2014-02-24 2012-03-13 update BMRB 'update entry citation' 18326 1 . . 2012-06-05 2012-03-13 original author 'original release' 18326 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18003 'apo form' 18326 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18326 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22618866 _Citation.Full_citation . _Citation.Title '1H, 13C, and 15N resonance assignments of NmtR, a Ni(II)/Co(II) metalloregulatory protein of Mycobacterium tuberculosis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 145 _Citation.Page_last 148 _Citation.Year 2013 _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 'Chul Won' Lee . . . 18326 1 2 David Giedroc . P. . 18326 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18326 _Assembly.ID 1 _Assembly.Name 'Ni(II)-bound NmtR homedimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NmtR, chain 1' 1 $entity_NmtR A . yes native no no . . . 18326 1 2 'NmtR, chain 2' 1 $entity_NmtR B . yes native no no . . . 18326 1 3 'Ni (II), 1' 2 $entity_NI C . no native no no . . . 18326 1 4 'Ni (II), 2' 2 $entity_NI D . no native no no . . . 18326 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_NmtR _Entity.Sf_category entity _Entity.Sf_framecode entity_NmtR _Entity.Entry_ID 18326 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_NmtR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHGVEGRNRPSAPLDSQAAA QVASTLQALATPSRLMILTQ LRNGPLPVTDLAEAIGMEQS AVSHQLRVLRNLGLVVGDRA GRSIVYSLYDTHVAQLLDEA IYHSEHLHLGLSDRHPSAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12720.436 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18003 . entity . . . . . 100.00 119 100.00 100.00 9.65e-77 . . . . 18326 1 2 no PDB 2LKP . "Solution Structure Of Apo-Nmtr" . . . . . 100.00 119 100.00 100.00 9.65e-77 . . . . 18326 1 3 no DBJ BAH28075 . "transcriptional regulatory protein [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 4 no DBJ BAL67871 . "transcriptional regulator [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 5 no DBJ BAQ07970 . "transcriptional regulator [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 6 no DBJ GAA43630 . "ArsR-family transcriptional regulatory protein [Mycobacterium tuberculosis NCGM2209]" . . . . . 89.08 106 99.06 100.00 5.57e-66 . . . . 18326 1 7 no EMBL CAL73793 . "Transcriptional regulatory protein (probably arsR-family) [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 8 no EMBL CCC28822 . "transcriptional regulatory protein (probably ArsR-family) [Mycobacterium africanum GM041182]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 9 no EMBL CCC46095 . "transcriptional regulatory protein (probably ARSR-family) [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 10 no EMBL CCC66360 . "Transcriptional regulatory protein (probably arsR-family) [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 11 no EMBL CCE39167 . "unnamed protein product [Mycobacterium tuberculosis UT205]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 12 no GB AAK48216 . "transcriptional regulator, ArsR family [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 135 100.00 100.00 4.31e-77 . . . . 18326 1 13 no GB ABQ75571 . "ArsR family transcriptional regulator [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 14 no GB ABR08101 . "transcriptional regulatory protein, arsR-family [Mycobacterium tuberculosis F11]" . . . . . 100.00 135 100.00 100.00 4.31e-77 . . . . 18326 1 15 no GB ACT26897 . "transcriptional regulator, arsR-family [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 135 100.00 100.00 4.31e-77 . . . . 18326 1 16 no GB AEB05941 . "transcriptional regulator, arsR-family [Mycobacterium tuberculosis KZN 4207]" . . . . . 100.00 135 100.00 100.00 4.31e-77 . . . . 18326 1 17 no REF NP_218261 . "HTH-type transcriptional regulator NmtR [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 18 no REF NP_857407 . "transcriptional regulatory protein ArsR-family [Mycobacterium bovis AF2122/97]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 19 no REF WP_003901716 . "MULTISPECIES: transcriptional regulator [Mycobacterium tuberculosis complex]" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 1 20 no REF WP_003906203 . "ArsR family transcriptional regulator [Mycobacterium tuberculosis]" . . . . . 100.00 120 99.16 99.16 4.85e-76 . . . . 18326 1 21 no REF WP_031667682 . "ArsR family transcriptional regulator [Mycobacterium africanum]" . . . . . 100.00 120 99.16 99.16 2.41e-75 . . . . 18326 1 22 no SP O69711 . "RecName: Full=HTH-type transcriptional regulator NmtR" . . . . . 100.00 120 100.00 100.00 8.46e-77 . . . . 18326 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 2 GLY . 18326 1 2 3 HIS . 18326 1 3 4 GLY . 18326 1 4 5 VAL . 18326 1 5 6 GLU . 18326 1 6 7 GLY . 18326 1 7 8 ARG . 18326 1 8 9 ASN . 18326 1 9 10 ARG . 18326 1 10 11 PRO . 18326 1 11 12 SER . 18326 1 12 13 ALA . 18326 1 13 14 PRO . 18326 1 14 15 LEU . 18326 1 15 16 ASP . 18326 1 16 17 SER . 18326 1 17 18 GLN . 18326 1 18 19 ALA . 18326 1 19 20 ALA . 18326 1 20 21 ALA . 18326 1 21 22 GLN . 18326 1 22 23 VAL . 18326 1 23 24 ALA . 18326 1 24 25 SER . 18326 1 25 26 THR . 18326 1 26 27 LEU . 18326 1 27 28 GLN . 18326 1 28 29 ALA . 18326 1 29 30 LEU . 18326 1 30 31 ALA . 18326 1 31 32 THR . 18326 1 32 33 PRO . 18326 1 33 34 SER . 18326 1 34 35 ARG . 18326 1 35 36 LEU . 18326 1 36 37 MET . 18326 1 37 38 ILE . 18326 1 38 39 LEU . 18326 1 39 40 THR . 18326 1 40 41 GLN . 18326 1 41 42 LEU . 18326 1 42 43 ARG . 18326 1 43 44 ASN . 18326 1 44 45 GLY . 18326 1 45 46 PRO . 18326 1 46 47 LEU . 18326 1 47 48 PRO . 18326 1 48 49 VAL . 18326 1 49 50 THR . 18326 1 50 51 ASP . 18326 1 51 52 LEU . 18326 1 52 53 ALA . 18326 1 53 54 GLU . 18326 1 54 55 ALA . 18326 1 55 56 ILE . 18326 1 56 57 GLY . 18326 1 57 58 MET . 18326 1 58 59 GLU . 18326 1 59 60 GLN . 18326 1 60 61 SER . 18326 1 61 62 ALA . 18326 1 62 63 VAL . 18326 1 63 64 SER . 18326 1 64 65 HIS . 18326 1 65 66 GLN . 18326 1 66 67 LEU . 18326 1 67 68 ARG . 18326 1 68 69 VAL . 18326 1 69 70 LEU . 18326 1 70 71 ARG . 18326 1 71 72 ASN . 18326 1 72 73 LEU . 18326 1 73 74 GLY . 18326 1 74 75 LEU . 18326 1 75 76 VAL . 18326 1 76 77 VAL . 18326 1 77 78 GLY . 18326 1 78 79 ASP . 18326 1 79 80 ARG . 18326 1 80 81 ALA . 18326 1 81 82 GLY . 18326 1 82 83 ARG . 18326 1 83 84 SER . 18326 1 84 85 ILE . 18326 1 85 86 VAL . 18326 1 86 87 TYR . 18326 1 87 88 SER . 18326 1 88 89 LEU . 18326 1 89 90 TYR . 18326 1 90 91 ASP . 18326 1 91 92 THR . 18326 1 92 93 HIS . 18326 1 93 94 VAL . 18326 1 94 95 ALA . 18326 1 95 96 GLN . 18326 1 96 97 LEU . 18326 1 97 98 LEU . 18326 1 98 99 ASP . 18326 1 99 100 GLU . 18326 1 100 101 ALA . 18326 1 101 102 ILE . 18326 1 102 103 TYR . 18326 1 103 104 HIS . 18326 1 104 105 SER . 18326 1 105 106 GLU . 18326 1 106 107 HIS . 18326 1 107 108 LEU . 18326 1 108 109 HIS . 18326 1 109 110 LEU . 18326 1 110 111 GLY . 18326 1 111 112 LEU . 18326 1 112 113 SER . 18326 1 113 114 ASP . 18326 1 114 115 ARG . 18326 1 115 116 HIS . 18326 1 116 117 PRO . 18326 1 117 118 SER . 18326 1 118 119 ALA . 18326 1 119 120 GLY . 18326 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 . GLY 1 1 18326 1 . HIS 2 2 18326 1 . GLY 3 3 18326 1 . VAL 4 4 18326 1 . GLU 5 5 18326 1 . GLY 6 6 18326 1 . ARG 7 7 18326 1 . ASN 8 8 18326 1 . ARG 9 9 18326 1 . PRO 10 10 18326 1 . SER 11 11 18326 1 . ALA 12 12 18326 1 . PRO 13 13 18326 1 . LEU 14 14 18326 1 . ASP 15 15 18326 1 . SER 16 16 18326 1 . GLN 17 17 18326 1 . ALA 18 18 18326 1 . ALA 19 19 18326 1 . ALA 20 20 18326 1 . GLN 21 21 18326 1 . VAL 22 22 18326 1 . ALA 23 23 18326 1 . SER 24 24 18326 1 . THR 25 25 18326 1 . LEU 26 26 18326 1 . GLN 27 27 18326 1 . ALA 28 28 18326 1 . LEU 29 29 18326 1 . ALA 30 30 18326 1 . THR 31 31 18326 1 . PRO 32 32 18326 1 . SER 33 33 18326 1 . ARG 34 34 18326 1 . LEU 35 35 18326 1 . MET 36 36 18326 1 . ILE 37 37 18326 1 . LEU 38 38 18326 1 . THR 39 39 18326 1 . GLN 40 40 18326 1 . LEU 41 41 18326 1 . ARG 42 42 18326 1 . ASN 43 43 18326 1 . GLY 44 44 18326 1 . PRO 45 45 18326 1 . LEU 46 46 18326 1 . PRO 47 47 18326 1 . VAL 48 48 18326 1 . THR 49 49 18326 1 . ASP 50 50 18326 1 . LEU 51 51 18326 1 . ALA 52 52 18326 1 . GLU 53 53 18326 1 . ALA 54 54 18326 1 . ILE 55 55 18326 1 . GLY 56 56 18326 1 . MET 57 57 18326 1 . GLU 58 58 18326 1 . GLN 59 59 18326 1 . SER 60 60 18326 1 . ALA 61 61 18326 1 . VAL 62 62 18326 1 . SER 63 63 18326 1 . HIS 64 64 18326 1 . GLN 65 65 18326 1 . LEU 66 66 18326 1 . ARG 67 67 18326 1 . VAL 68 68 18326 1 . LEU 69 69 18326 1 . ARG 70 70 18326 1 . ASN 71 71 18326 1 . LEU 72 72 18326 1 . GLY 73 73 18326 1 . LEU 74 74 18326 1 . VAL 75 75 18326 1 . VAL 76 76 18326 1 . GLY 77 77 18326 1 . ASP 78 78 18326 1 . ARG 79 79 18326 1 . ALA 80 80 18326 1 . GLY 81 81 18326 1 . ARG 82 82 18326 1 . SER 83 83 18326 1 . ILE 84 84 18326 1 . VAL 85 85 18326 1 . TYR 86 86 18326 1 . SER 87 87 18326 1 . LEU 88 88 18326 1 . TYR 89 89 18326 1 . ASP 90 90 18326 1 . THR 91 91 18326 1 . HIS 92 92 18326 1 . VAL 93 93 18326 1 . ALA 94 94 18326 1 . GLN 95 95 18326 1 . LEU 96 96 18326 1 . LEU 97 97 18326 1 . ASP 98 98 18326 1 . GLU 99 99 18326 1 . ALA 100 100 18326 1 . ILE 101 101 18326 1 . TYR 102 102 18326 1 . HIS 103 103 18326 1 . SER 104 104 18326 1 . GLU 105 105 18326 1 . HIS 106 106 18326 1 . LEU 107 107 18326 1 . HIS 108 108 18326 1 . LEU 109 109 18326 1 . GLY 110 110 18326 1 . LEU 111 111 18326 1 . SER 112 112 18326 1 . ASP 113 113 18326 1 . ARG 114 114 18326 1 . HIS 115 115 18326 1 . PRO 116 116 18326 1 . SER 117 117 18326 1 . ALA 118 118 18326 1 . GLY 119 119 18326 1 stop_ save_ save_entity_NI _Entity.Sf_category entity _Entity.Sf_framecode entity_NI _Entity.Entry_ID 18326 _Entity.ID 2 _Entity.BMRB_code NI _Entity.Name entity_NI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NI _Entity.Nonpolymer_comp_label $chem_comp_NI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 58.693 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NICKEL (II) ION' BMRB 18326 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NICKEL (II) ION' BMRB 18326 2 NI 'Three letter code' 18326 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NI $chem_comp_NI 18326 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NI NI 18326 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 18326 _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 $entity_NmtR . 1773 organism . 'Mycobacterium tuberculosis' 'High GC Gram+' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 18326 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 18326 _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 $entity_NmtR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 18326 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NI _Chem_comp.Entry_ID 18326 _Chem_comp.ID NI _Chem_comp.Provenance PDB _Chem_comp.Name 'NICKEL (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NI _Chem_comp.PDB_code NI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NI _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ni/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ni _Chem_comp.Formula_weight 58.693 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Ni/q+2 InChI InChI 1.03 18326 NI [Ni++] SMILES CACTVS 3.341 18326 NI [Ni++] SMILES_CANONICAL CACTVS 3.341 18326 NI [Ni+2] SMILES ACDLabs 10.04 18326 NI [Ni+2] SMILES 'OpenEye OEToolkits' 1.5.0 18326 NI [Ni+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18326 NI VEQPNABPJHWNSG-UHFFFAOYSA-N InChIKey InChI 1.03 18326 NI 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 nickel(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 18326 NI 'nickel(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18326 NI 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 NI NI NI NI . NI . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18326 NI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18326 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ni(II)-bound NmtR homedimer' '[U-13C; U-15N]' . . 1 $entity_NmtR . . 0.5-1 . . mM . . . . 18326 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18326 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ni(II)-bound NmtR homedimer' '[U-13C; U-15N]' . . 1 $entity_NmtR . . 0.5-1 . . mM . . . . 18326 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18326 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 18326 1 pH 7.0 . pH 18326 1 pressure 1 . atm 18326 1 temperature 310 . K 18326 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18326 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18326 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18326 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18326 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18326 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18326 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18326 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18326 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18326 3 'peak picking' 18326 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18326 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18326 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18326 4 stop_ save_ save_xplor-nih _Software.Sf_category software _Software.Sf_framecode xplor-nih _Software.Entry_ID 18326 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18326 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18326 5 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 18326 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18326 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18326 _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 Varian INOVA . 600 . . . 18326 1 2 spectrometer_2 Varian INOVA . 800 . . . 18326 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 18326 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18326 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18326 _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 0.00 na indirect 0.251449530 . . . . . . . . . 18326 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18326 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18326 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18326 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18326 1 2 '2D 1H-13C HSQC' . . . 18326 1 3 '3D CBCA(CO)NH' . . . 18326 1 4 '3D HNCO' . . . 18326 1 5 '3D HNCA' . . . 18326 1 6 '3D HNCACB' . . . 18326 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 12 12 ALA H H 1 8.1058 . . 1 . . . . 13 ALA HN . 18326 1 2 . 1 1 12 12 ALA CA C 13 50.6531 . . 1 . . . . 13 ALA CA . 18326 1 3 . 1 1 12 12 ALA N N 15 126.6263 . . 1 . . . . 13 ALA N . 18326 1 4 . 1 1 14 14 LEU H H 1 8.0218 . . 1 . . . . 15 LEU HN . 18326 1 5 . 1 1 14 14 LEU CA C 13 55.4258 . . 1 . . . . 15 LEU CA . 18326 1 6 . 1 1 14 14 LEU N N 15 121.8485 . . 1 . . . . 15 LEU N . 18326 1 7 . 1 1 15 15 ASP H H 1 7.8034 . . 1 . . . . 16 ASP HN . 18326 1 8 . 1 1 15 15 ASP CA C 13 52.5720 . . 1 . . . . 16 ASP CA . 18326 1 9 . 1 1 15 15 ASP N N 15 121.4814 . . 1 . . . . 16 ASP N . 18326 1 10 . 1 1 16 16 SER H H 1 8.6726 . . 1 . . . . 17 SER HN . 18326 1 11 . 1 1 16 16 SER CA C 13 62.7078 . . 1 . . . . 17 SER CA . 18326 1 12 . 1 1 16 16 SER N N 15 114.3404 . . 1 . . . . 17 SER N . 18326 1 13 . 1 1 17 17 GLN H H 1 8.1400 . . 1 . . . . 18 GLN HN . 18326 1 14 . 1 1 17 17 GLN CA C 13 59.0176 . . 1 . . . . 18 GLN CA . 18326 1 15 . 1 1 17 17 GLN N N 15 122.4026 . . 1 . . . . 18 GLN N . 18326 1 16 . 1 1 18 18 ALA H H 1 8.4844 . . 1 . . . . 19 ALA HN . 18326 1 17 . 1 1 18 18 ALA CA C 13 55.0813 . . 1 . . . . 19 ALA CA . 18326 1 18 . 1 1 18 18 ALA N N 15 124.7691 . . 1 . . . . 19 ALA N . 18326 1 19 . 1 1 19 19 ALA H H 1 8.9711 . . 1 . . . . 20 ALA HN . 18326 1 20 . 1 1 19 19 ALA CA C 13 55.2289 . . 1 . . . . 20 ALA CA . 18326 1 21 . 1 1 19 19 ALA N N 15 119.0343 . . 1 . . . . 20 ALA N . 18326 1 22 . 1 1 20 20 ALA H H 1 7.7142 . . 1 . . . . 21 ALA HN . 18326 1 23 . 1 1 20 20 ALA CA C 13 55.4750 . . 1 . . . . 21 ALA CA . 18326 1 24 . 1 1 20 20 ALA N N 15 119.1734 . . 1 . . . . 21 ALA N . 18326 1 25 . 1 1 21 21 GLN H H 1 7.6127 . . 1 . . . . 22 GLN HN . 18326 1 26 . 1 1 21 21 GLN CA C 13 58.9191 . . 1 . . . . 22 GLN CA . 18326 1 27 . 1 1 21 21 GLN N N 15 119.0038 . . 1 . . . . 22 GLN N . 18326 1 28 . 1 1 22 22 VAL H H 1 8.4053 . . 1 . . . . 23 VAL HN . 18326 1 29 . 1 1 22 22 VAL CA C 13 66.5456 . . 1 . . . . 23 VAL CA . 18326 1 30 . 1 1 22 22 VAL N N 15 121.5352 . . 1 . . . . 23 VAL N . 18326 1 31 . 1 1 23 23 ALA H H 1 8.5420 . . 1 . . . . 24 ALA HN . 18326 1 32 . 1 1 23 23 ALA CA C 13 56.1638 . . 1 . . . . 24 ALA CA . 18326 1 33 . 1 1 23 23 ALA N N 15 121.5297 . . 1 . . . . 24 ALA N . 18326 1 34 . 1 1 24 24 SER H H 1 7.7587 . . 1 . . . . 25 SER HN . 18326 1 35 . 1 1 24 24 SER CA C 13 62.0189 . . 1 . . . . 25 SER CA . 18326 1 36 . 1 1 24 24 SER N N 15 111.9819 . . 1 . . . . 25 SER N . 18326 1 37 . 1 1 25 25 THR H H 1 7.6387 . . 1 . . . . 26 THR HN . 18326 1 38 . 1 1 25 25 THR CA C 13 67.0376 . . 1 . . . . 26 THR CA . 18326 1 39 . 1 1 25 25 THR N N 15 119.7518 . . 1 . . . . 26 THR N . 18326 1 40 . 1 1 26 26 LEU H H 1 8.0056 . . 1 . . . . 27 LEU HN . 18326 1 41 . 1 1 26 26 LEU CA C 13 58.0827 . . 1 . . . . 27 LEU CA . 18326 1 42 . 1 1 26 26 LEU N N 15 119.2698 . . 1 . . . . 27 LEU N . 18326 1 43 . 1 1 27 27 GLN H H 1 8.4457 . . 1 . . . . 28 GLN HN . 18326 1 44 . 1 1 27 27 GLN CA C 13 58.8699 . . 1 . . . . 28 GLN CA . 18326 1 45 . 1 1 27 27 GLN N N 15 116.0178 . . 1 . . . . 28 GLN N . 18326 1 46 . 1 1 28 28 ALA H H 1 7.4088 . . 1 . . . . 29 ALA HN . 18326 1 47 . 1 1 28 28 ALA CA C 13 54.1456 . . 1 . . . . 29 ALA CA . 18326 1 48 . 1 1 28 28 ALA N N 15 118.9847 . . 1 . . . . 29 ALA N . 18326 1 49 . 1 1 29 29 LEU H H 1 7.3540 . . 1 . . . . 30 LEU HN . 18326 1 50 . 1 1 29 29 LEU CA C 13 55.8686 . . 1 . . . . 30 LEU CA . 18326 1 51 . 1 1 29 29 LEU N N 15 113.0808 . . 1 . . . . 30 LEU N . 18326 1 52 . 1 1 30 30 ALA H H 1 7.1048 . . 1 . . . . 31 ALA HN . 18326 1 53 . 1 1 30 30 ALA CA C 13 52.3260 . . 1 . . . . 31 ALA CA . 18326 1 54 . 1 1 30 30 ALA N N 15 119.5464 . . 1 . . . . 31 ALA N . 18326 1 55 . 1 1 31 31 THR H H 1 8.4821 . . 1 . . . . 32 THR HN . 18326 1 56 . 1 1 31 31 THR CA C 13 58.5255 . . 1 . . . . 32 THR CA . 18326 1 57 . 1 1 31 31 THR N N 15 114.9399 . . 1 . . . . 32 THR N . 18326 1 58 . 1 1 34 34 ARG H H 1 7.3411 . . 1 . . . . 35 ARG HN . 18326 1 59 . 1 1 34 34 ARG CA C 13 60.6904 . . 1 . . . . 35 ARG CA . 18326 1 60 . 1 1 34 34 ARG N N 15 120.0127 . . 1 . . . . 35 ARG N . 18326 1 61 . 1 1 35 35 LEU H H 1 8.2036 . . 1 . . . . 36 LEU HN . 18326 1 62 . 1 1 35 35 LEU CA C 13 58.1319 . . 1 . . . . 36 LEU CA . 18326 1 63 . 1 1 35 35 LEU N N 15 118.6129 . . 1 . . . . 36 LEU N . 18326 1 64 . 1 1 36 36 MET H H 1 8.3550 . . 1 . . . . 37 MET HN . 18326 1 65 . 1 1 36 36 MET CA C 13 60.5428 . . 1 . . . . 37 MET CA . 18326 1 66 . 1 1 36 36 MET N N 15 121.0726 . . 1 . . . . 37 MET N . 18326 1 67 . 1 1 37 37 ILE H H 1 7.6639 . . 1 . . . . 38 ILE HN . 18326 1 68 . 1 1 37 37 ILE CA C 13 66.0043 . . 1 . . . . 38 ILE CA . 18326 1 69 . 1 1 37 37 ILE N N 15 117.9963 . . 1 . . . . 38 ILE N . 18326 1 70 . 1 1 38 38 LEU H H 1 8.6173 . . 1 . . . . 39 LEU HN . 18326 1 71 . 1 1 38 38 LEU CA C 13 58.2795 . . 1 . . . . 39 LEU CA . 18326 1 72 . 1 1 38 38 LEU N N 15 116.2105 . . 1 . . . . 39 LEU N . 18326 1 73 . 1 1 39 39 THR H H 1 8.1631 . . 1 . . . . 40 THR HN . 18326 1 74 . 1 1 39 39 THR CA C 13 65.4631 . . 1 . . . . 40 THR CA . 18326 1 75 . 1 1 39 39 THR N N 15 106.1878 . . 1 . . . . 40 THR N . 18326 1 76 . 1 1 40 40 GLN H H 1 7.4862 . . 1 . . . . 41 GLN HN . 18326 1 77 . 1 1 40 40 GLN CA C 13 58.2795 . . 1 . . . . 41 GLN CA . 18326 1 78 . 1 1 40 40 GLN N N 15 122.1164 . . 1 . . . . 41 GLN N . 18326 1 79 . 1 1 41 41 LEU H H 1 7.5268 . . 1 . . . . 42 LEU HN . 18326 1 80 . 1 1 41 41 LEU CA C 13 55.6226 . . 1 . . . . 42 LEU CA . 18326 1 81 . 1 1 41 41 LEU N N 15 116.7186 . . 1 . . . . 42 LEU N . 18326 1 82 . 1 1 42 42 ARG H H 1 7.5630 . . 1 . . . . 43 ARG HN . 18326 1 83 . 1 1 42 42 ARG N N 15 119.9434 . . 1 . . . . 43 ARG N . 18326 1 84 . 1 1 43 43 ASN H H 1 7.6703 . . 1 . . . . 44 ASN HN . 18326 1 85 . 1 1 43 43 ASN CA C 13 54.0973 . . 1 . . . . 44 ASN CA . 18326 1 86 . 1 1 43 43 ASN N N 15 114.9870 . . 1 . . . . 44 ASN N . 18326 1 87 . 1 1 44 44 GLY H H 1 7.3616 . . 1 . . . . 45 GLY HN . 18326 1 88 . 1 1 44 44 GLY CA C 13 44.5028 . . 1 . . . . 45 GLY CA . 18326 1 89 . 1 1 44 44 GLY N N 15 109.0510 . . 1 . . . . 45 GLY N . 18326 1 90 . 1 1 46 46 LEU H H 1 8.1739 . . 1 . . . . 47 LEU HN . 18326 1 91 . 1 1 46 46 LEU CA C 13 52.6704 . . 1 . . . . 47 LEU CA . 18326 1 92 . 1 1 46 46 LEU N N 15 120.4405 . . 1 . . . . 47 LEU N . 18326 1 93 . 1 1 48 48 VAL H H 1 9.0045 . . 1 . . . . 49 VAL HN . 18326 1 94 . 1 1 48 48 VAL CA C 13 67.0376 . . 1 . . . . 49 VAL CA . 18326 1 95 . 1 1 48 48 VAL N N 15 119.3200 . . 1 . . . . 49 VAL N . 18326 1 96 . 1 1 49 49 THR H H 1 7.8526 . . 1 . . . . 50 THR HN . 18326 1 97 . 1 1 49 49 THR CA C 13 65.3647 . . 1 . . . . 50 THR CA . 18326 1 98 . 1 1 49 49 THR N N 15 111.0490 . . 1 . . . . 50 THR N . 18326 1 99 . 1 1 50 50 ASP H H 1 7.1092 . . 1 . . . . 51 ASP HN . 18326 1 100 . 1 1 50 50 ASP CA C 13 57.0002 . . 1 . . . . 51 ASP CA . 18326 1 101 . 1 1 50 50 ASP N N 15 120.2607 . . 1 . . . . 51 ASP N . 18326 1 102 . 1 1 51 51 LEU H H 1 7.9016 . . 1 . . . . 52 LEU HN . 18326 1 103 . 1 1 51 51 LEU CA C 13 58.6239 . . 1 . . . . 52 LEU CA . 18326 1 104 . 1 1 51 51 LEU N N 15 121.1463 . . 1 . . . . 52 LEU N . 18326 1 105 . 1 1 52 52 ALA H H 1 8.5000 . . 1 . . . . 53 ALA HN . 18326 1 106 . 1 1 52 52 ALA CA C 13 56.1638 . . 1 . . . . 53 ALA CA . 18326 1 107 . 1 1 52 52 ALA N N 15 119.3525 . . 1 . . . . 53 ALA N . 18326 1 108 . 1 1 53 53 GLU H H 1 7.7084 . . 1 . . . . 54 GLU HN . 18326 1 109 . 1 1 53 53 GLU CA C 13 58.8207 . . 1 . . . . 54 GLU CA . 18326 1 110 . 1 1 53 53 GLU N N 15 115.7078 . . 1 . . . . 54 GLU N . 18326 1 111 . 1 1 54 54 ALA H H 1 7.8948 . . 1 . . . . 55 ALA HN . 18326 1 112 . 1 1 54 54 ALA CA C 13 54.9337 . . 1 . . . . 55 ALA CA . 18326 1 113 . 1 1 54 54 ALA N N 15 120.2562 . . 1 . . . . 55 ALA N . 18326 1 114 . 1 1 55 55 ILE H H 1 7.4969 . . 1 . . . . 56 ILE HN . 18326 1 115 . 1 1 55 55 ILE CA C 13 60.8381 . . 1 . . . . 56 ILE CA . 18326 1 116 . 1 1 55 55 ILE N N 15 107.2583 . . 1 . . . . 56 ILE N . 18326 1 117 . 1 1 56 56 GLY H H 1 7.7687 . . 1 . . . . 57 GLY HN . 18326 1 118 . 1 1 56 56 GLY CA C 13 47.3073 . . 1 . . . . 57 GLY CA . 18326 1 119 . 1 1 56 56 GLY N N 15 111.2161 . . 1 . . . . 57 GLY N . 18326 1 120 . 1 1 57 57 MET H H 1 7.6472 . . 1 . . . . 58 MET HN . 18326 1 121 . 1 1 57 57 MET CA C 13 54.3433 . . 1 . . . . 58 MET CA . 18326 1 122 . 1 1 57 57 MET N N 15 118.1500 . . 1 . . . . 58 MET N . 18326 1 123 . 1 1 58 58 GLU H H 1 8.5291 . . 1 . . . . 59 GLU HN . 18326 1 124 . 1 1 58 58 GLU CA C 13 56.7542 . . 1 . . . . 59 GLU CA . 18326 1 125 . 1 1 58 58 GLU N N 15 121.7413 . . 1 . . . . 59 GLU N . 18326 1 126 . 1 1 61 61 ALA H H 1 7.0797 . . 1 . . . . 62 ALA HN . 18326 1 127 . 1 1 61 61 ALA CA C 13 54.7861 . . 1 . . . . 62 ALA CA . 18326 1 128 . 1 1 61 61 ALA N N 15 126.0576 . . 1 . . . . 62 ALA N . 18326 1 129 . 1 1 62 62 VAL H H 1 7.9368 . . 1 . . . . 63 VAL HN . 18326 1 130 . 1 1 62 62 VAL CA C 13 66.8900 . . 1 . . . . 63 VAL CA . 18326 1 131 . 1 1 62 62 VAL N N 15 119.2554 . . 1 . . . . 63 VAL N . 18326 1 132 . 1 1 63 63 SER H H 1 8.7316 . . 1 . . . . 64 SER HN . 18326 1 133 . 1 1 63 63 SER CA C 13 62.7078 . . 1 . . . . 64 SER CA . 18326 1 134 . 1 1 63 63 SER N N 15 115.3449 . . 1 . . . . 64 SER N . 18326 1 135 . 1 1 64 64 HIS H H 1 7.7670 . . 1 . . . . 65 HIS HN . 18326 1 136 . 1 1 64 64 HIS CA C 13 60.1492 . . 1 . . . . 65 HIS CA . 18326 1 137 . 1 1 64 64 HIS N N 15 120.1999 . . 1 . . . . 65 HIS N . 18326 1 138 . 1 1 65 65 GLN H H 1 7.7351 . . 1 . . . . 66 GLN HN . 18326 1 139 . 1 1 65 65 GLN CA C 13 58.2303 . . 1 . . . . 66 GLN CA . 18326 1 140 . 1 1 65 65 GLN N N 15 115.5262 . . 1 . . . . 66 GLN N . 18326 1 141 . 1 1 66 66 LEU H H 1 8.5680 . . 1 . . . . 67 LEU HN . 18326 1 142 . 1 1 66 66 LEU CA C 13 58.1811 . . 1 . . . . 67 LEU CA . 18326 1 143 . 1 1 66 66 LEU N N 15 118.6807 . . 1 . . . . 67 LEU N . 18326 1 144 . 1 1 67 67 ARG H H 1 7.6025 . . 1 . . . . 68 ARG HN . 18326 1 145 . 1 1 67 67 ARG CA C 13 60.0016 . . 1 . . . . 68 ARG CA . 18326 1 146 . 1 1 67 67 ARG N N 15 119.6432 . . 1 . . . . 68 ARG N . 18326 1 147 . 1 1 68 68 VAL H H 1 7.2930 . . 1 . . . . 69 VAL HN . 18326 1 148 . 1 1 68 68 VAL CA C 13 66.4472 . . 1 . . . . 69 VAL CA . 18326 1 149 . 1 1 68 68 VAL N N 15 119.9421 . . 1 . . . . 69 VAL N . 18326 1 150 . 1 1 69 69 LEU H H 1 8.4448 . . 1 . . . . 70 LEU HN . 18326 1 151 . 1 1 69 69 LEU CA C 13 58.2795 . . 1 . . . . 70 LEU CA . 18326 1 152 . 1 1 69 69 LEU N N 15 117.8139 . . 1 . . . . 70 LEU N . 18326 1 153 . 1 1 70 70 ARG H H 1 8.7592 . . 1 . . . . 71 ARG HN . 18326 1 154 . 1 1 70 70 ARG CA C 13 58.9191 . . 1 . . . . 71 ARG CA . 18326 1 155 . 1 1 70 70 ARG N N 15 122.6517 . . 1 . . . . 71 ARG N . 18326 1 156 . 1 1 71 71 ASN H H 1 8.1034 . . 1 . . . . 72 ASN HN . 18326 1 157 . 1 1 71 71 ASN CA C 13 56.1146 . . 1 . . . . 72 ASN CA . 18326 1 158 . 1 1 71 71 ASN N N 15 121.8074 . . 1 . . . . 72 ASN N . 18326 1 159 . 1 1 72 72 LEU H H 1 7.8392 . . 1 . . . . 73 LEU HN . 18326 1 160 . 1 1 72 72 LEU CA C 13 54.9829 . . 1 . . . . 73 LEU CA . 18326 1 161 . 1 1 72 72 LEU N N 15 116.8588 . . 1 . . . . 73 LEU N . 18326 1 162 . 1 1 73 73 GLY H H 1 7.7939 . . 1 . . . . 74 GLY HN . 18326 1 163 . 1 1 73 73 GLY N N 15 108.2480 . . 1 . . . . 74 GLY N . 18326 1 164 . 1 1 74 74 LEU H H 1 7.8323 . . 1 . . . . 75 LEU HN . 18326 1 165 . 1 1 74 74 LEU N N 15 113.9104 . . 1 . . . . 75 LEU N . 18326 1 166 . 1 1 75 75 VAL H H 1 7.1175 . . 1 . . . . 76 VAL HN . 18326 1 167 . 1 1 75 75 VAL CA C 13 58.1811 . . 1 . . . . 76 VAL CA . 18326 1 168 . 1 1 75 75 VAL N N 15 110.7360 . . 1 . . . . 76 VAL N . 18326 1 169 . 1 1 76 76 VAL H H 1 9.0344 . . 1 . . . . 77 VAL HN . 18326 1 170 . 1 1 76 76 VAL CA C 13 60.3460 . . 1 . . . . 77 VAL CA . 18326 1 171 . 1 1 76 76 VAL N N 15 117.8174 . . 1 . . . . 77 VAL N . 18326 1 172 . 1 1 77 77 GLY H H 1 8.2073 . . 1 . . . . 78 GLY HN . 18326 1 173 . 1 1 77 77 GLY CA C 13 44.6504 . . 1 . . . . 78 GLY CA . 18326 1 174 . 1 1 77 77 GLY N N 15 109.2635 . . 1 . . . . 78 GLY N . 18326 1 175 . 1 1 78 78 ASP H H 1 8.4392 . . 1 . . . . 79 ASP HN . 18326 1 176 . 1 1 78 78 ASP CA C 13 53.2116 . . 1 . . . . 79 ASP CA . 18326 1 177 . 1 1 78 78 ASP N N 15 122.6370 . . 1 . . . . 79 ASP N . 18326 1 178 . 1 1 79 79 ARG H H 1 8.5622 . . 1 . . . . 80 ARG HN . 18326 1 179 . 1 1 79 79 ARG N N 15 122.6230 . . 1 . . . . 80 ARG N . 18326 1 180 . 1 1 80 80 ALA H H 1 8.3770 . . 1 . . . . 81 ALA HN . 18326 1 181 . 1 1 80 80 ALA CA C 13 51.8340 . . 1 . . . . 81 ALA CA . 18326 1 182 . 1 1 80 80 ALA N N 15 129.0459 . . 1 . . . . 81 ALA N . 18326 1 183 . 1 1 83 83 SER H H 1 7.8158 . . 1 . . . . 84 SER HN . 18326 1 184 . 1 1 83 83 SER CA C 13 57.3447 . . 1 . . . . 84 SER CA . 18326 1 185 . 1 1 83 83 SER N N 15 114.7307 . . 1 . . . . 84 SER N . 18326 1 186 . 1 1 84 84 ILE H H 1 8.2512 . . 1 . . . . 85 ILE HN . 18326 1 187 . 1 1 84 84 ILE CA C 13 60.6412 . . 1 . . . . 85 ILE CA . 18326 1 188 . 1 1 84 84 ILE N N 15 123.0506 . . 1 . . . . 85 ILE N . 18326 1 189 . 1 1 85 85 VAL H H 1 8.4591 . . 1 . . . . 86 VAL HN . 18326 1 190 . 1 1 85 85 VAL CA C 13 60.1000 . . 1 . . . . 86 VAL CA . 18326 1 191 . 1 1 85 85 VAL N N 15 121.9428 . . 1 . . . . 86 VAL N . 18326 1 192 . 1 1 86 86 TYR H H 1 8.4333 . . 1 . . . . 87 TYR HN . 18326 1 193 . 1 1 86 86 TYR CA C 13 57.6399 . . 1 . . . . 87 TYR CA . 18326 1 194 . 1 1 86 86 TYR N N 15 124.7898 . . 1 . . . . 87 TYR N . 18326 1 195 . 1 1 87 87 SER H H 1 8.6588 . . 1 . . . . 88 SER HN . 18326 1 196 . 1 1 87 87 SER CA C 13 56.2622 . . 1 . . . . 88 SER CA . 18326 1 197 . 1 1 87 87 SER N N 15 110.8055 . . 1 . . . . 88 SER N . 18326 1 198 . 1 1 88 88 LEU H H 1 9.0178 . . 1 . . . . 89 LEU HN . 18326 1 199 . 1 1 88 88 LEU CA C 13 55.4258 . . 1 . . . . 89 LEU CA . 18326 1 200 . 1 1 88 88 LEU N N 15 120.1285 . . 1 . . . . 89 LEU N . 18326 1 201 . 1 1 89 89 TYR H H 1 8.0455 . . 1 . . . . 90 TYR HN . 18326 1 202 . 1 1 89 89 TYR CA C 13 61.7729 . . 1 . . . . 90 TYR CA . 18326 1 203 . 1 1 89 89 TYR N N 15 120.3488 . . 1 . . . . 90 TYR N . 18326 1 204 . 1 1 94 94 ALA H H 1 6.5450 . . 1 . . . . 95 ALA HN . 18326 1 205 . 1 1 94 94 ALA N N 15 117.8125 . . 1 . . . . 95 ALA N . 18326 1 206 . 1 1 97 97 LEU H H 1 7.3742 . . 1 . . . . 98 LEU HN . 18326 1 207 . 1 1 97 97 LEU N N 15 118.3844 . . 1 . . . . 98 LEU N . 18326 1 208 . 1 1 98 98 ASP H H 1 7.8684 . . 1 . . . . 99 ASP HN . 18326 1 209 . 1 1 98 98 ASP N N 15 118.7071 . . 1 . . . . 99 ASP N . 18326 1 210 . 1 1 99 99 GLU H H 1 8.4736 . . 1 . . . . 100 GLU HN . 18326 1 211 . 1 1 99 99 GLU N N 15 117.7837 . . 1 . . . . 100 GLU N . 18326 1 212 . 1 1 110 110 GLY H H 1 7.8928 . . 1 . . . . 111 GLY HN . 18326 1 213 . 1 1 110 110 GLY N N 15 110.1782 . . 1 . . . . 111 GLY N . 18326 1 214 . 1 1 111 111 LEU H H 1 7.9680 . . 1 . . . . 112 LEU HN . 18326 1 215 . 1 1 111 111 LEU N N 15 121.1310 . . 1 . . . . 112 LEU N . 18326 1 216 . 1 1 112 112 SER H H 1 8.1058 . . 1 . . . . 113 SER HN . 18326 1 217 . 1 1 112 112 SER N N 15 115.8524 . . 1 . . . . 113 SER N . 18326 1 218 . 1 1 113 113 ASP H H 1 8.1952 . . 1 . . . . 114 ASP HN . 18326 1 219 . 1 1 113 113 ASP CA C 13 54.1465 . . 1 . . . . 114 ASP CA . 18326 1 220 . 1 1 113 113 ASP N N 15 121.8208 . . 1 . . . . 114 ASP N . 18326 1 221 . 1 1 114 114 ARG H H 1 8.0109 . . 1 . . . . 115 ARG HN . 18326 1 222 . 1 1 114 114 ARG CA C 13 55.4750 . . 1 . . . . 115 ARG CA . 18326 1 223 . 1 1 114 114 ARG N N 15 120.1921 . . 1 . . . . 115 ARG N . 18326 1 224 . 1 1 117 117 SER H H 1 8.5812 . . 1 . . . . 118 SER HN . 18326 1 225 . 1 1 117 117 SER N N 15 116.5143 . . 1 . . . . 118 SER N . 18326 1 226 . 1 1 118 118 ALA H H 1 8.2909 . . 1 . . . . 119 ALA HN . 18326 1 227 . 1 1 118 118 ALA CA C 13 52.6212 . . 1 . . . . 119 ALA CA . 18326 1 228 . 1 1 118 118 ALA N N 15 126.3175 . . 1 . . . . 119 ALA N . 18326 1 229 . 1 1 119 119 GLY H H 1 7.8877 . . 1 . . . . 120 GLY HN . 18326 1 230 . 1 1 119 119 GLY CA C 13 46.5693 . . 1 . . . . 120 GLY CA . 18326 1 231 . 1 1 119 119 GLY N N 15 114.2952 . . 1 . . . . 120 GLY N . 18326 1 stop_ save_