data_25304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; obscurin Ig1 bound to titin M10 ; _BMRB_accession_number 25304 _BMRB_flat_file_name bmr25304.str _Entry_type original _Submission_date 2014-10-29 _Accession_date 2014-10-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'obscurin Ig 1 domain (labeled) bound to the titin M10 domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Rudloff Michael W. . 3 Woosley Alec N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25301 OBSC-Ig1 25303 'titin M10-obscurin-Ig1' 25305 'titin M10' 25308 'obscurin Ig58' 25406 'H56P mutant' stop_ _Original_release_date 2015-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical characterization of naturally occurring titin M10 mutations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25739468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rudloff Michael W. . 2 Woosley Alec N. . 3 Wright Nathan T. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 24 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 946 _Page_last 955 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'obscurin Ig1 bound to titin M10' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ig1 $Ig1_bound_to_M10 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ig1_bound_to_M10 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ig1_bound_to_M10 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MDQPQFSGAPRFLTRPKAFV VSVGKDATLSCQIVGNPTPQ VSWEKDQQPVTAGARFRLAQ DGDLYRLTILDLALGDSGQY VCRARNAIGEAFAAVGLQVD AEAALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 GLN 4 4 PRO 5 5 GLN 6 6 PHE 7 7 SER 8 8 GLY 9 9 ALA 10 10 PRO 11 11 ARG 12 12 PHE 13 13 LEU 14 14 THR 15 15 ARG 16 16 PRO 17 17 LYS 18 18 ALA 19 19 PHE 20 20 VAL 21 21 VAL 22 22 SER 23 23 VAL 24 24 GLY 25 25 LYS 26 26 ASP 27 27 ALA 28 28 THR 29 29 LEU 30 30 SER 31 31 CYS 32 32 GLN 33 33 ILE 34 34 VAL 35 35 GLY 36 36 ASN 37 37 PRO 38 38 THR 39 39 PRO 40 40 GLN 41 41 VAL 42 42 SER 43 43 TRP 44 44 GLU 45 45 LYS 46 46 ASP 47 47 GLN 48 48 GLN 49 49 PRO 50 50 VAL 51 51 THR 52 52 ALA 53 53 GLY 54 54 ALA 55 55 ARG 56 56 PHE 57 57 ARG 58 58 LEU 59 59 ALA 60 60 GLN 61 61 ASP 62 62 GLY 63 63 ASP 64 64 LEU 65 65 TYR 66 66 ARG 67 67 LEU 68 68 THR 69 69 ILE 70 70 LEU 71 71 ASP 72 72 LEU 73 73 ALA 74 74 LEU 75 75 GLY 76 76 ASP 77 77 SER 78 78 GLY 79 79 GLN 80 80 TYR 81 81 VAL 82 82 CYS 83 83 ARG 84 84 ALA 85 85 ARG 86 86 ASN 87 87 ALA 88 88 ILE 89 89 GLY 90 90 GLU 91 91 ALA 92 92 PHE 93 93 ALA 94 94 ALA 95 95 VAL 96 96 GLY 97 97 LEU 98 98 GLN 99 99 VAL 100 100 ASP 101 101 ALA 102 102 GLU 103 103 ALA 104 104 ALA 105 105 LEU 106 106 GLU 107 107 HIS 108 108 HIS 109 109 HIS 110 110 HIS 111 111 HIS 112 112 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25301 Ig1 100.00 112 100.00 100.00 7.48e-76 PDB 4C4K "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" 86.61 98 97.94 97.94 3.67e-61 PDB 4UOW "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" 83.04 93 97.85 97.85 2.14e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ig1_bound_to_M10 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ig1_bound_to_M10 'recombinant technology' . Escherichia coli . pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'All NMR samples were collected at 25oC in 20 mM Tris pH 7.5, 20 mM NaCl, 0.35 mM NaN3, and 0.5-2.5 mM protein with 10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ig1_bound_to_M10 . mM 0.5 2.5 '[U-99% 13C; U-99% 15N]' TRIS 20 mM . . 'natural abundance' NaCl 20 mM . . 'natural abundance' NaN3 0.35 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' .02 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ig1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN H H 8.396 0.002 1 2 3 3 GLN N N 118.46 0.01 1 3 5 5 GLN H H 8.559 0.002 1 4 5 5 GLN N N 119.90 0.01 1 5 7 7 SER H H 7.893 0.002 1 6 7 7 SER N N 109.60 0.01 1 7 9 9 ALA H H 8.170 0.002 1 8 9 9 ALA N N 124.69 0.01 1 9 11 11 ARG H H 8.758 0.002 1 10 11 11 ARG N N 127.76 0.01 1 11 12 12 PHE H H 8.474 0.002 1 12 12 12 PHE N N 124.93 0.01 1 13 13 13 LEU H H 7.644 0.002 1 14 13 13 LEU N N 120.03 0.01 1 15 14 14 THR H H 9.068 0.002 1 16 14 14 THR N N 115.31 0.01 1 17 15 15 ARG H H 9.217 0.002 1 18 15 15 ARG N N 117.85 0.01 1 19 17 17 LYS H H 8.678 0.002 1 20 17 17 LYS N N 123.11 0.01 1 21 26 26 ASP H H 8.637 0.002 1 22 26 26 ASP N N 120.35 0.01 1 23 27 27 ALA H H 8.876 0.002 1 24 27 27 ALA N N 114.27 0.01 1 25 28 28 THR H H 8.535 0.002 1 26 28 28 THR N N 113.88 0.01 1 27 29 29 LEU H H 9.444 0.002 1 28 29 29 LEU N N 129.22 0.01 1 29 30 30 SER H H 8.406 0.002 1 30 30 30 SER N N 124.73 0.01 1 31 31 31 CYS H H 8.394 0.002 1 32 31 31 CYS N N 120.62 0.01 1 33 32 32 GLN H H 8.169 0.002 1 34 32 32 GLN N N 119.95 0.01 1 35 33 33 ILE H H 9.042 0.002 1 36 33 33 ILE N N 127.67 0.01 1 37 34 34 VAL H H 8.264 0.002 1 38 34 34 VAL N N 117.83 0.01 1 39 35 35 GLY H H 7.821 0.002 1 40 35 35 GLY N N 102.61 0.01 1 41 36 36 ASN H H 8.782 0.002 1 42 36 36 ASN N N 118.63 0.01 1 43 40 40 GLN H H 8.884 0.002 1 44 40 40 GLN N N 119.97 0.01 1 45 41 41 VAL H H 8.804 0.002 1 46 41 41 VAL N N 128.83 0.01 1 47 42 42 SER H H 9.101 0.002 1 48 42 42 SER N N 123.36 0.01 1 49 43 43 TRP H H 9.095 0.002 1 50 43 43 TRP N N 119.19 0.01 1 51 44 44 GLU H H 9.519 0.002 1 52 44 44 GLU N N 121.13 0.01 1 53 45 45 LYS H H 8.840 0.002 1 54 45 45 LYS N N 123.52 0.01 1 55 46 46 ASP H H 9.713 0.002 1 56 46 46 ASP N N 130.47 0.01 1 57 47 47 GLN H H 9.102 0.002 1 58 47 47 GLN N N 130.78 0.01 1 59 48 48 GLN H H 7.920 0.002 1 60 48 48 GLN N N 119.14 0.01 1 61 50 50 VAL H H 8.556 0.002 1 62 50 50 VAL N N 125.80 0.01 1 63 51 51 THR H H 8.036 0.002 1 64 51 51 THR N N 119.56 0.01 1 65 52 52 ALA H H 8.512 0.002 1 66 52 52 ALA N N 124.94 0.01 1 67 53 53 GLY H H 8.889 0.002 1 68 53 53 GLY N N 109.77 0.01 1 69 55 55 ARG H H 8.472 0.002 1 70 55 55 ARG N N 113.73 0.01 1 71 56 56 PHE H H 6.913 0.002 1 72 56 56 PHE N N 114.61 0.01 1 73 57 57 ARG H H 9.153 0.002 1 74 57 57 ARG N N 121.51 0.01 1 75 58 58 LEU H H 8.845 0.002 1 76 58 58 LEU N N 126.67 0.01 1 77 59 59 ALA H H 8.892 0.002 1 78 59 59 ALA N N 124.35 0.01 1 79 60 60 GLN H H 8.337 0.002 1 80 60 60 GLN N N 120.79 0.01 1 81 61 61 ASP H H 8.978 0.002 1 82 61 61 ASP N N 127.03 0.01 1 83 63 63 ASP H H 8.188 0.002 1 84 63 63 ASP N N 127.03 0.01 1 85 65 65 TYR H H 9.229 0.002 1 86 65 65 TYR N N 126.57 0.01 1 87 68 68 THR H H 9.318 0.002 1 88 68 68 THR N N 124.68 0.01 1 89 69 69 ILE H H 9.102 0.002 1 90 69 69 ILE N N 128.10 0.01 1 91 73 73 ALA H H 9.211 0.002 1 92 73 73 ALA N N 124.83 0.01 1 93 74 74 LEU H H 8.849 0.002 1 94 74 74 LEU N N 121.15 0.01 1 95 76 76 ASP H H 8.026 0.002 1 96 76 76 ASP N N 117.52 0.01 1 97 77 77 SER H H 7.739 0.002 1 98 77 77 SER N N 116.15 0.01 1 99 78 78 GLY H H 9.107 0.002 1 100 78 78 GLY N N 110.99 0.01 1 101 79 79 GLN H H 8.769 0.002 1 102 79 79 GLN N N 120.42 0.01 1 103 80 80 TYR H H 9.543 0.002 1 104 80 80 TYR N N 130.32 0.01 1 105 81 81 VAL H H 9.552 0.002 1 106 81 81 VAL N N 122.83 0.01 1 107 82 82 CYS H H 8.921 0.002 1 108 82 82 CYS N N 127.54 0.01 1 109 83 83 ARG H H 9.140 0.002 1 110 83 83 ARG N N 130.01 0.01 1 111 84 84 ALA H H 9.045 0.002 1 112 84 84 ALA N N 126.46 0.01 1 113 85 85 ARG H H 8.333 0.002 1 114 85 85 ARG N N 118.54 0.01 1 115 86 86 ASN H H 9.138 0.002 1 116 86 86 ASN N N 122.17 0.01 1 117 87 87 ALA H H 8.971 0.002 1 118 87 87 ALA N N 120.10 0.01 1 119 88 88 ILE H H 7.629 0.002 1 120 88 88 ILE N N 114.37 0.01 1 121 89 89 GLY H H 7.935 0.002 1 122 89 89 GLY N N 102.22 0.01 1 123 90 90 GLU H H 8.854 0.002 1 124 90 90 GLU N N 117.59 0.01 1 125 92 92 PHE H H 8.641 0.002 1 126 92 92 PHE N N 117.89 0.01 1 127 93 93 ALA H H 8.320 0.002 1 128 93 93 ALA N N 125.11 0.01 1 129 94 94 ALA H H 9.466 0.002 1 130 94 94 ALA N N 123.15 0.01 1 131 95 95 VAL H H 8.264 0.002 1 132 95 95 VAL N N 122.41 0.01 1 133 97 97 LEU H H 8.887 0.002 1 134 97 97 LEU N N 126.09 0.01 1 135 98 98 GLN H H 8.265 0.002 1 136 98 98 GLN N N 120.86 0.01 1 137 101 101 ALA H H 8.229 0.002 1 138 101 101 ALA N N 123.97 0.01 1 139 104 104 ALA H H 8.062 0.002 1 140 104 104 ALA N N 123.05 0.01 1 141 105 105 LEU H H 8.378 0.002 1 142 105 105 LEU N N 119.18 0.01 1 143 107 107 HIS H H 8.461 0.002 1 144 107 107 HIS N N 119.41 0.01 1 145 108 108 HIS H H 8.146 0.002 1 146 108 108 HIS N N 124.61 0.01 1 147 109 109 HIS H H 8.461 0.002 1 148 109 109 HIS N N 123.32 0.01 1 149 111 111 HIS H H 8.639 0.002 1 150 111 111 HIS N N 124.62 0.01 1 151 112 112 HIS H H 7.884 0.002 1 152 112 112 HIS N N 125.88 0.01 1 stop_ save_