data_16158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta1D Integrin Cytoplasmic Tail 1H and 15N Chemical Shift Assignments ; _BMRB_accession_number 16158 _BMRB_flat_file_name bmr16158.str _Entry_type original _Submission_date 2009-02-03 _Accession_date 2009-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone (and N-H sidechain) 1H and 15N chemical shift assignments at pH 6.1 for the cytoplasmic tail of the beta1D integrin. These assignments were made by transfering the assigments from the beta1A tail (BMRB entry 16159) and the beta1D tail with a C-terminal polyhistidine tag (BMRB entry 16162).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anthis Nicholas J. . 2 Wegener Kate L. . 3 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 62 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-21 update BMRB 'complete entry citation' 2009-10-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15552 'Assigments of cytoplasmic tail of the human beta3 integrin' 16159 Beta-1D 16162 Beta-1A-His6 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of an integrin/talin complex reveals the basis of inside-out signal transduction.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19798053 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anthis Nicholas J. . 2 Wegener Kate L. . 3 Ye Feng . . 4 Kim Chungho . . 5 Goult Benjamin T. . 6 Lowe Edward D. . 7 Vakonakis Ioannis . . 8 Bate Neil . . 9 Critchley David R. . 10 Ginsberg Mark H. . 11 Campbell Iain D. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 28 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3623 _Page_last 3632 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'beta1D integrin tail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta1D integrin tail' $beta1D_integrin stop_ _System_molecular_weight 6178 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'beta1D integrin tail' save_ ######################## # Monomeric polymers # ######################## save_beta1D_integrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta1D_integrin _Molecular_mass 6178 _Mol_thiol_state 'not present' loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GPKLLMIIHDRREFAKFEKE KMNAKWDTQENPIYKSPINN FKNPNYGRKAGL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LYS 4 LEU 5 LEU 6 MET 7 ILE 8 ILE 9 HIS 10 ASP 11 ARG 12 ARG 13 GLU 14 PHE 15 ALA 16 LYS 17 PHE 18 GLU 19 LYS 20 GLU 21 LYS 22 MET 23 ASN 24 ALA 25 LYS 26 TRP 27 ASP 28 THR 29 GLN 30 GLU 31 ASN 32 PRO 33 ILE 34 TYR 35 LYS 36 SER 37 PRO 38 ILE 39 ASN 40 ASN 41 PHE 42 LYS 43 ASN 44 PRO 45 ASN 46 TYR 47 GLY 48 ARG 49 LYS 50 ALA 51 GLY 52 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 16162 beta1D_integrin_with_C-terminal_tag 96.15 60 100.00 100.00 9.03e-28 PDB 3G9W "Crystal Structure Of Talin2 F2-f3 In Complex With The Integrin Beta1d Cytoplasmic Tail" 100.00 52 100.00 100.00 3.39e-29 GB AAA59182 "integrin beta-1 subunit (cytoplasmic domain), partial [Homo sapiens]" 50.00 38 100.00 100.00 3.53e-09 GB AAA79833 "beta 1 integrin isoform D, partial [Homo sapiens]" 96.15 85 100.00 100.00 1.80e-27 GB AAA80243 "integrin beta1D, partial [Mus musculus]" 96.15 84 100.00 100.00 1.68e-27 GB AAA81366 "beta-1D integrin, cytoplasmic domain, partial [Homo sapiens]" 96.15 50 100.00 100.00 1.96e-27 GB AAA88821 "beta 1 integrin, partial [Mus musculus]" 96.15 79 100.00 100.00 1.61e-27 PIR PH0104 "integrin beta 1 chain 3'v - human (fragment)" 50.00 38 100.00 100.00 3.53e-09 PIR S66396 "integrin beta-1 chain isoform D - human (fragment)" 96.15 95 100.00 100.00 2.21e-27 REF NP_001288146 "integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) precursor [Equus caballus]" 96.15 808 100.00 100.00 4.73e-27 REF NP_391988 "integrin beta-1 isoform 1D precursor [Homo sapiens]" 96.15 801 100.00 100.00 5.24e-27 REF XP_003364388 "PREDICTED: integrin beta-1 isoformX2 [Equus caballus]" 96.15 822 100.00 100.00 4.54e-27 REF XP_004387928 "PREDICTED: integrin beta-1 [Trichechus manatus latirostris]" 96.15 714 100.00 100.00 2.53e-27 REF XP_004401881 "PREDICTED: integrin beta-1 isoform X1 [Odobenus rosmarus divergens]" 96.15 801 100.00 100.00 3.44e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $beta1D_integrin Human 9606 Eukaryota Metazoa Homo sapiens ITGB1 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 $beta1D_integrin 'recombinant technology' . Escherichia coli BL21 pET16b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pH_6.1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % '[U 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' $beta1D_integrin 0.05 mM [U-15N] 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Omega_Spectrometer_Operating_Software _Saveframe_category software _Name 'Omega Spectrometer Operating Software' _Version 'Beta 6.0.3b2' loop_ _Vendor _Address _Electronic_address GE . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version . loop_ _Vendor _Address _Electronic_address 'Boucher and Stevens' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer GE _Model OMEGA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $pH_6.1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . pH pressure 1.0 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $pH_6.1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta1D integrin tail' _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 1 752 3 LYS H H 8.485 0.000 1 2 752 3 LYS N N 122.338 0.000 1 3 753 4 LEU H H 8.264 0.000 1 4 753 4 LEU N N 124.259 0.000 1 5 754 5 LEU H H 8.218 0.000 1 6 754 5 LEU N N 123.549 0.000 1 7 755 6 MET H H 8.257 0.000 1 8 755 6 MET N N 121.829 0.000 1 9 756 7 ILE H H 8.119 0.000 1 10 756 7 ILE N N 123.074 0.000 1 11 757 8 ILE H H 8.186 0.000 1 12 757 8 ILE N N 125.380 0.000 1 13 758 9 HIS H H 8.508 0.000 1 14 758 9 HIS N N 123.767 0.000 1 15 759 10 ASP H H 8.352 0.000 1 16 759 10 ASP N N 121.984 0.000 1 17 760 11 ARG H H 8.464 0.000 1 18 760 11 ARG N N 122.398 0.000 1 19 761 12 ARG H H 8.416 0.000 1 20 761 12 ARG N N 121.756 0.000 1 21 762 13 GLU H H 8.353 0.000 1 22 762 13 GLU N N 120.919 0.000 1 23 763 14 PHE H H 8.101 0.000 1 24 763 14 PHE N N 120.330 0.000 1 25 764 15 ALA H H 8.131 0.000 1 26 764 15 ALA N N 124.311 0.000 1 27 765 16 LYS H H 8.021 0.000 1 28 765 16 LYS N N 119.776 0.000 1 29 766 17 PHE H H 8.067 0.000 1 30 766 17 PHE N N 120.141 0.000 1 31 767 18 GLU H H 8.198 0.000 1 32 767 18 GLU N N 122.046 0.000 1 33 768 19 LYS H H 8.181 0.000 1 34 768 19 LYS N N 121.652 0.000 1 35 769 20 GLU H H 8.366 0.000 1 36 769 20 GLU N N 120.550 0.000 1 37 770 21 LYS H H 8.104 0.000 1 38 770 21 LYS N N 121.078 0.000 1 39 771 22 MET H H 8.166 0.000 1 40 771 22 MET N N 120.337 0.000 1 41 772 23 ASN H H 8.286 0.000 1 42 772 23 ASN HD21 H 7.582 0.000 2 43 772 23 ASN HD22 H 6.896 0.000 2 44 772 23 ASN N N 119.509 0.000 1 45 772 23 ASN ND2 N 112.900 0.003 1 46 773 24 ALA H H 8.121 0.000 1 47 773 24 ALA N N 124.281 0.000 1 48 774 25 LYS H H 8.100 0.000 1 49 774 25 LYS N N 119.687 0.000 1 50 775 26 TRP H H 7.957 0.000 1 51 775 26 TRP HE1 H 10.136 0.000 1 52 775 26 TRP N N 121.281 0.000 1 53 775 26 TRP NE1 N 129.497 0.000 1 54 776 27 ASP H H 8.217 0.000 1 55 776 27 ASP N N 121.715 0.000 1 56 777 28 THR H H 7.977 0.000 1 57 777 28 THR N N 113.796 0.000 1 58 778 29 GLN H H 8.326 0.000 1 59 778 29 GLN HE21 H 7.564 0.000 2 60 778 29 GLN HE22 H 6.803 0.000 2 61 778 29 GLN N N 121.807 0.000 1 62 778 29 GLN NE2 N 112.720 0.002 1 63 779 30 GLU H H 8.322 0.000 1 64 779 30 GLU N N 121.321 0.000 1 65 780 31 ASN H H 8.386 0.000 1 66 780 31 ASN HD21 H 7.643 0.000 2 67 780 31 ASN HD22 H 6.896 0.000 2 68 780 31 ASN N N 120.816 0.000 1 69 780 31 ASN ND2 N 113.296 0.002 1 70 782 33 ILE H H 8.015 0.000 1 71 782 33 ILE N N 119.427 0.000 1 72 783 34 TYR H H 7.966 0.000 1 73 783 34 TYR N N 123.157 0.000 1 74 784 35 LYS H H 7.975 0.000 1 75 784 35 LYS N N 123.588 0.000 1 76 785 36 SER H H 8.227 0.000 1 77 785 36 SER N N 118.669 0.000 1 78 787 38 ILE H H 8.065 0.000 1 79 787 38 ILE N N 120.117 0.000 1 80 788 39 ASN H H 8.349 0.000 1 81 788 39 ASN HD21 H 7.579 0.000 2 82 788 39 ASN HD22 H 6.897 0.000 2 83 788 39 ASN N N 122.044 0.000 1 84 788 39 ASN ND2 N 112.860 0.002 1 85 789 40 ASN H H 8.265 0.000 1 86 789 40 ASN HD21 H 7.482 0.000 2 87 789 40 ASN HD22 H 6.823 0.000 2 88 789 40 ASN N N 119.687 0.000 1 89 789 40 ASN ND2 N 112.448 0.002 1 90 790 41 PHE H H 8.069 0.000 1 91 790 41 PHE N N 120.166 0.000 1 92 791 42 LYS H H 8.050 0.000 1 93 791 42 LYS N N 122.133 0.000 1 94 792 43 ASN H H 8.221 0.000 1 95 792 43 ASN HD21 H 7.685 0.000 2 96 792 43 ASN HD22 H 7.043 0.000 2 97 792 43 ASN N N 120.769 0.000 1 98 792 43 ASN ND2 N 113.223 0.002 1 99 794 45 ASN H H 8.359 0.000 1 100 794 45 ASN HD21 H 7.593 0.000 2 101 794 45 ASN HD22 H 6.950 0.000 2 102 794 45 ASN N N 117.373 0.000 1 103 794 45 ASN ND2 N 113.397 0.002 1 104 795 46 TYR H H 7.928 0.000 1 105 795 46 TYR N N 120.890 0.000 1 106 796 47 GLY H H 8.291 0.000 1 107 796 47 GLY N N 110.941 0.000 1 108 797 48 ARG H H 7.971 0.000 1 109 797 48 ARG N N 120.770 0.000 1 110 798 49 LYS H H 8.371 0.000 1 111 798 49 LYS N N 123.298 0.000 1 112 799 50 ALA H H 8.330 0.000 1 113 799 50 ALA N N 125.587 0.000 1 114 800 51 GLY H H 8.332 0.000 1 115 800 51 GLY N N 109.030 0.000 1 116 801 52 LEU H H 7.738 0.000 1 117 801 52 LEU N N 127.272 0.000 1 stop_ save_