data_18719 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta2 Integrin Cytoplasmic Tail 1H and 15N Chemical Shift ; _BMRB_accession_number 18719 _BMRB_flat_file_name bmr18719.str _Entry_type original _Submission_date 2012-09-17 _Accession_date 2012-09-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'backbone 1H and 15N chemical shift assignments at pH 6.5 for the cytoplasmic tail of the beta2 integrin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bonet Roman . . 2 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-07-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18718 'alpha 4 integrin tail' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of 14-3-3- Interactions with integrin tails.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23763993 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bonet Roman . . 2 Vakonakis Ioannis . . 3 Campbell Iain D. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3060 _Page_last 3072 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'beta 2 integrin tail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta 2 integrin tail' $beta_2_integrin 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_beta_2_integrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta_2_integrin _Molecular_mass 5637.4 _Mol_thiol_state 'not present' loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GPKALIHLSDLREYRRFEKE KLKSQWNNDNPLFKSATTTV MNPKFAES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 722 GLY 2 723 PRO 3 724 LYS 4 725 ALA 5 726 LEU 6 727 ILE 7 728 HIS 8 729 LEU 9 730 SER 10 731 ASP 11 732 LEU 12 733 ARG 13 734 GLU 14 735 TYR 15 736 ARG 16 737 ARG 17 738 PHE 18 739 GLU 19 740 LYS 20 741 GLU 21 742 LYS 22 743 LEU 23 744 LYS 24 745 SER 25 746 GLN 26 747 TRP 27 748 ASN 28 749 ASN 29 750 ASP 30 751 ASN 31 752 PRO 32 753 LEU 33 754 PHE 34 755 LYS 35 756 SER 36 757 ALA 37 758 THR 38 759 THR 39 760 THR 40 761 VAL 41 762 MET 42 763 ASN 43 764 PRO 44 765 LYS 45 766 PHE 46 767 ALA 47 768 GLU 48 769 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 PDB 2JF1 "Crystal Structure Of The Filamin A Repeat 21 Complexed With The Integrin Beta2 Cytoplasmic Tail Peptide" 72.92 35 100.00 100.00 8.45e-16 DBJ BAD96225 "integrin beta chain, beta 2 precursor variant [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 DBJ BAG53190 "unnamed protein product [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 DBJ BAG64523 "unnamed protein product [Homo sapiens]" 95.83 700 100.00 100.00 2.21e-23 DBJ BAI45957 "integrin, beta 2 [synthetic construct]" 95.83 769 100.00 100.00 2.57e-23 EMBL CAA45427 "integrin beta-2 subunit [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 EMBL CAA68266 "unnamed protein product [Homo sapiens]" 95.83 761 100.00 100.00 2.53e-23 EMBL CAB90553 "cell surface adhesion glycoprotein (LFA-1/CR3/P150,959 beta subunit precursor) [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 GB AAA59490 "leukocyte adhesion protein beta-subunit precursor [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 GB AAH05861 "ITGB2 protein [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 GB AAH21077 "ITGB2 protein, partial [Homo sapiens]" 95.83 758 100.00 100.00 2.51e-23 GB AAP88748 "integrin, beta 2 (antigen CD18 (p95), lymphocyte function-associated antigen 1; macrophage antigen 1 (mac-1) beta subunit) [syn" 95.83 770 100.00 100.00 2.57e-23 GB AAQ14924 "leukocyte-associated molecule-1 beta subunit [Pan troglodytes]" 95.83 769 100.00 100.00 2.57e-23 REF NP_000202 "integrin beta-2 isoform 1 precursor [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 REF NP_001029294 "integrin beta-2 precursor [Pan troglodytes]" 95.83 769 100.00 100.00 2.57e-23 REF NP_001120963 "integrin beta-2 isoform 1 precursor [Homo sapiens]" 95.83 769 100.00 100.00 2.57e-23 REF NP_001290167 "integrin beta-2 isoform 2 [Homo sapiens]" 95.83 700 100.00 100.00 2.21e-23 REF XP_003823870 "PREDICTED: integrin beta-2 [Pan paniscus]" 95.83 769 100.00 100.00 2.57e-23 SP P05107 "RecName: Full=Integrin beta-2; AltName: Full=Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta; AltName: Full=" 95.83 769 100.00 100.00 2.57e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $beta_2_integrin 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 _Variant _Vector_name _Details $beta_2_integrin 'recombinant technology' . Escherichia coli BL21 DE3 pET16-b ; N-terminal His tag + 3C protease cleavage site ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta_2_integrin 0.6 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DSS 0.1 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_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'equipped with cryoprobe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 70 . mM pH 6.5 . 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 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 CBCA(CO)NH' '3D HNCACB' 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 'beta 2 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 1 724 3 LYS H H 8.171 0.100 1 2 724 3 LYS N N 120.236 0.300 1 3 725 4 ALA H H 8.273 0.100 1 4 725 4 ALA N N 125.356 0.300 1 5 726 5 LEU H H 8.180 0.100 1 6 726 5 LEU N N 121.874 0.300 1 7 727 6 ILE H H 7.961 0.100 1 8 727 6 ILE N N 121.408 0.300 1 9 728 7 HIS H H 8.438 0.100 1 10 728 7 HIS N N 123.703 0.300 1 11 729 8 LEU H H 8.218 0.100 1 12 729 8 LEU N N 124.315 0.300 1 13 730 9 SER H H 8.308 0.100 1 14 730 9 SER N N 115.534 0.300 1 15 731 10 ASP H H 8.194 0.100 1 16 731 10 ASP N N 122.153 0.300 1 17 732 11 LEU H H 8.240 0.100 1 18 732 11 LEU N N 120.556 0.300 1 19 733 12 ARG H H 8.139 0.100 1 20 733 12 ARG N N 122.922 0.300 1 21 734 13 GLU H H 8.036 0.100 1 22 734 13 GLU N N 121.333 0.300 1 23 735 14 TYR H H 8.081 0.100 1 24 735 14 TYR N N 121.145 0.300 1 25 736 15 ARG H H 8.147 0.100 1 26 736 15 ARG N N 121.534 0.300 1 27 737 16 ARG H H 8.253 0.100 1 28 737 16 ARG N N 120.381 0.300 1 29 738 17 PHE H H 8.161 0.100 1 30 738 17 PHE N N 120.296 0.300 1 31 739 18 GLU H H 8.180 0.100 1 32 739 18 GLU N N 121.534 0.300 1 33 741 20 GLU H H 8.298 0.100 1 34 741 20 GLU N N 120.582 0.300 1 35 742 21 LYS H H 8.151 0.100 1 36 742 21 LYS N N 121.025 0.300 1 37 743 22 LEU H H 7.987 0.100 1 38 743 22 LEU N N 121.806 0.300 1 39 744 23 LYS H H 8.102 0.100 1 40 744 23 LYS N N 121.331 0.300 1 41 745 24 SER H H 8.140 0.100 1 42 745 24 SER N N 115.901 0.300 1 43 746 25 GLN H H 8.208 0.100 1 44 746 25 GLN N N 121.674 0.300 1 45 747 26 TRP H H 8.047 0.100 1 46 747 26 TRP HE1 H 10.084 0.100 1 47 747 26 TRP N N 121.436 0.300 1 48 747 26 TRP NE1 N 129.332 0.300 1 49 748 27 ASN H H 8.085 0.100 1 50 748 27 ASN N N 120.186 0.300 1 51 749 28 ASN H H 8.134 0.100 1 52 749 28 ASN N N 118.869 0.300 1 53 750 29 ASP H H 8.195 0.100 1 54 750 29 ASP N N 119.727 0.300 1 55 751 30 ASN H H 8.076 0.100 1 56 751 30 ASN N N 119.511 0.300 1 57 753 32 LEU H H 8.069 0.100 1 58 753 32 LEU N N 119.630 0.300 1 59 754 33 PHE H H 7.789 0.100 1 60 754 33 PHE N N 119.358 0.300 1 61 755 34 LYS H H 7.938 0.100 1 62 755 34 LYS N N 122.602 0.300 1 63 756 35 SER H H 8.186 0.100 1 64 756 35 SER N N 116.933 0.300 1 65 757 36 ALA H H 8.369 0.100 1 66 757 36 ALA N N 126.089 0.300 1 67 758 37 THR H H 8.133 0.100 1 68 758 37 THR N N 112.902 0.300 1 69 759 38 THR H H 8.103 0.100 1 70 759 38 THR N N 116.363 0.300 1 71 760 39 THR H H 8.168 0.100 1 72 760 39 THR N N 117.419 0.300 1 73 761 40 VAL H H 8.145 0.100 1 74 761 40 VAL N N 122.782 0.300 1 75 762 41 MET H H 8.398 0.100 1 76 762 41 MET N N 124.285 0.300 1 77 763 42 ASN H H 8.410 0.100 1 78 763 42 ASN N N 121.213 0.300 1 79 765 44 LYS H H 8.461 0.100 1 80 765 44 LYS N N 122.082 0.300 1 81 766 45 PHE H H 8.038 0.100 1 82 766 45 PHE N N 120.755 0.300 1 83 767 46 ALA H H 8.071 0.100 1 84 767 46 ALA N N 125.101 0.300 1 85 768 47 GLU H H 8.272 0.100 1 86 768 47 GLU N N 120.583 0.300 1 87 769 48 SER H H 7.910 0.100 1 88 769 48 SER N N 121.953 0.300 1 stop_ save_