data_18718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alpha4 Integrin Cytoplasmic Tail 1H and 15N Chemical Shift ; _BMRB_accession_number 18718 _BMRB_flat_file_name bmr18718.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 alpha4 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" 36 "15N chemical shifts" 36 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 18719 'beta 2 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 'alpha 4 integrin tail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha 4 integrin tail' $alpha_4_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_alpha_4_integrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha_4_integrin _Molecular_mass 4322.7 _Mol_thiol_state 'not present' loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GPLGSKAGFFKRQYKSILQE ENRRDSWSYINSKSNDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 996 GLY 2 997 PRO 3 998 LEU 4 999 GLY 5 1000 SER 6 1001 LYS 7 1002 ALA 8 1003 GLY 9 1004 PHE 10 1005 PHE 11 1006 LYS 12 1007 ARG 13 1008 GLN 14 1009 TYR 15 1010 LYS 16 1011 SER 17 1012 ILE 18 1013 LEU 19 1014 GLN 20 1015 GLU 21 1016 GLU 22 1017 ASN 23 1018 ARG 24 1019 ARG 25 1020 ASP 26 1021 SER 27 1022 TRP 28 1023 SER 29 1024 TYR 30 1025 ILE 31 1026 ASN 32 1027 SER 33 1028 LYS 34 1029 SER 35 1030 ASN 36 1031 ASP 37 1032 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 DBJ BAD92122 "integrin alpha 4 precursor variant [Homo sapiens]" 86.49 854 100.00 100.00 7.02e-12 DBJ BAI45328 "integrin, alpha 4 [synthetic construct]" 86.49 1032 100.00 100.00 9.20e-12 EMBL CAA34852 "integrin alpha-4 subunit preprotein [Homo sapiens]" 86.49 1038 100.00 100.00 9.04e-12 EMBL CAD53328 "integrin alpha-4 subunit [Homo sapiens]" 86.49 174 100.00 100.00 1.01e-12 EMBL CAD53329 "integrin alpha-4 subunit [Homo sapiens]" 86.49 174 100.00 100.00 1.01e-12 GB AAB25486 "alpha 4 integrin [human, T cells, Peptide, 1038 aa]" 86.49 1038 100.00 100.00 9.04e-12 GB AAB59613 "integrin alpha 4 subunit [Homo sapiens]" 86.49 1038 100.00 100.00 8.78e-12 GB AAH80190 "ITGA4 protein [Homo sapiens]" 86.49 277 100.00 100.00 2.79e-13 GB AAI46278 "Integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor), partial [synthetic construct]" 86.49 1032 100.00 100.00 9.20e-12 GB AAI56713 "Integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor) [synthetic construct]" 86.49 1032 100.00 100.00 9.20e-12 REF NP_000876 "integrin alpha-4 isoform 1 preproprotein [Homo sapiens]" 86.49 1032 100.00 100.00 9.20e-12 REF XP_001100929 "PREDICTED: integrin alpha-4 [Macaca mulatta]" 86.49 1032 100.00 100.00 9.28e-12 REF XP_002763652 "PREDICTED: integrin alpha-4-like [Callithrix jacchus]" 86.49 380 100.00 100.00 3.56e-13 REF XP_002812692 "PREDICTED: integrin alpha-4 [Pongo abelii]" 86.49 1032 100.00 100.00 8.85e-12 REF XP_003253848 "PREDICTED: integrin alpha-4 [Nomascus leucogenys]" 86.49 1032 100.00 100.00 8.93e-12 SP P13612 "RecName: Full=Integrin alpha-4; AltName: Full=CD49 antigen-like family member D; AltName: Full=Integrin alpha-IV; AltName: Full" 86.49 1032 100.00 100.00 9.20e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha_4_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 $alpha_4_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 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha_4_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_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample 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 . . . 1.0000000 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 '3D CBCA(CO)NH' '3D HNCACB' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'alpha 4 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 1 998 3 LEU H H 8.509 0.100 1 2 998 3 LEU N N 122.493 0.300 1 3 999 4 GLY H H 8.304 0.100 1 4 999 4 GLY N N 116.368 0.300 1 5 1000 5 SER H H 8.188 0.100 1 6 1000 5 SER N N 115.716 0.300 1 7 1001 6 LYS H H 8.225 0.100 1 8 1001 6 LYS N N 123.030 0.300 1 9 1002 7 ALA H H 8.191 0.100 1 10 1002 7 ALA N N 124.520 0.300 1 11 1003 8 GLY H H 8.241 0.100 1 12 1003 8 GLY N N 107.755 0.300 1 13 1004 9 PHE H H 7.937 0.100 1 14 1004 9 PHE N N 120.043 0.300 1 15 1005 10 PHE H H 7.978 0.100 1 16 1005 10 PHE N N 121.593 0.300 1 17 1006 11 LYS H H 8.072 0.100 1 18 1006 11 LYS N N 123.010 0.300 1 19 1007 12 ARG H H 8.139 0.100 1 20 1007 12 ARG N N 122.314 0.300 1 21 1008 13 GLN H H 8.216 0.100 1 22 1008 13 GLN N N 121.837 0.300 1 23 1009 14 TYR H H 8.334 0.100 1 24 1009 14 TYR N N 121.499 0.300 1 25 1010 15 LYS H H 8.196 0.100 1 26 1010 15 LYS N N 122.870 0.300 1 27 1011 16 SER H H 8.223 0.100 1 28 1011 16 SER N N 116.942 0.300 1 29 1012 17 ILE H H 8.193 0.100 1 30 1012 17 ILE N N 122.314 0.300 1 31 1013 18 LEU H H 8.167 0.100 1 32 1013 18 LEU N N 124.838 0.300 1 33 1014 19 GLN H H 8.241 0.100 1 34 1014 19 GLN N N 120.942 0.300 1 35 1015 20 GLU H H 8.377 0.100 1 36 1015 20 GLU N N 121.857 0.300 1 37 1016 21 GLU H H 8.467 0.100 1 38 1016 21 GLU N N 121.558 0.300 1 39 1017 22 ASN H H 8.383 0.100 1 40 1017 22 ASN N N 118.981 0.300 1 41 1018 23 ARG H H 8.165 0.100 1 42 1018 23 ARG N N 121.300 0.300 1 43 1019 24 ARG H H 8.275 0.100 1 44 1019 24 ARG N N 121.817 0.300 1 45 1020 25 ASP H H 8.262 0.100 1 46 1020 25 ASP N N 120.226 0.300 1 47 1021 26 SER H H 8.078 0.100 1 48 1021 26 SER N N 115.478 0.300 1 49 1022 27 TRP H H 9.064 0.100 1 50 1022 27 TRP HE1 H 10.057 0.100 1 51 1022 27 TRP N N 122.513 0.300 1 52 1022 27 TRP NE1 N 129.417 0.300 1 53 1023 28 SER H H 7.953 0.100 1 54 1023 28 SER N N 116.467 0.300 1 55 1024 29 TYR H H 7.889 0.100 1 56 1024 29 TYR N N 121.790 0.300 1 57 1025 30 ILE H H 7.822 0.100 1 58 1025 30 ILE N N 121.573 0.300 1 59 1026 31 ASN H H 8.252 0.100 1 60 1026 31 ASN N N 121.598 0.300 1 61 1027 32 SER H H 8.095 0.100 1 62 1027 32 SER N N 116.388 0.300 1 63 1028 33 LYS H H 8.375 0.100 1 64 1028 33 LYS N N 123.116 0.300 1 65 1029 34 SER H H 8.366 0.100 1 66 1029 34 SER N N 117.321 0.300 1 67 1030 35 ASN H H 8.434 0.100 1 68 1030 35 ASN N N 120.545 0.300 1 69 1031 36 ASP H H 8.273 0.100 1 70 1031 36 ASP N N 120.723 0.300 1 71 1032 37 ASP H H 7.857 0.100 1 72 1032 37 ASP N N 125.753 0.300 1 stop_ save_