data_15552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta3 Integrin Cytoplasmic Tail 1H and 15N Chemical Shift Assignments ; _BMRB_accession_number 15552 _BMRB_flat_file_name bmr15552.str _Entry_type original _Submission_date 2007-11-09 _Accession_date 2007-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Full 1H and 15N chemical shift assignments at pH 4.0 and backbone 1H and 15N chemical shift assignments at pH 6.1 for the cytoplasmic tail of the beta3 integrin.' 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" 314 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2008-01-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An integrin phosphorylation switch: the effect of beta3 integrin tail phosphorylation on DOK1 and talin binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18156175 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oxley Camilla L. . 2 Anthis Nicholas J. . 3 Lowe Edward D. . 4 Vakonakis Ioannis . . 5 Campbell Iain D. . 6 Wegener Kate L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5420 _Page_last 5426 _Year 2008 _Details . loop_ _Keyword 'cell adhesion' 'cell migration' Dok1 integrin 'integrin activation' 'integrin cytoplasmic tail' talin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'beta3 integrin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta3 integrin' $beta3_integrin stop_ _System_molecular_weight 5730 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Database_query_date . _Details 'This is the cytoplasmic tail of the human beta3 integrin.' save_ ######################## # Monomeric polymers # ######################## save_beta3_integrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta3_integrin _Molecular_mass 5730 _Mol_thiol_state 'not present' loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GPKLLITIHDRKEFAKFEEE RARAKWDTANNPLYKEATST FTNITYRGT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LYS 4 LEU 5 LEU 6 ILE 7 THR 8 ILE 9 HIS 10 ASP 11 ARG 12 LYS 13 GLU 14 PHE 15 ALA 16 LYS 17 PHE 18 GLU 19 GLU 20 GLU 21 ARG 22 ALA 23 ARG 24 ALA 25 LYS 26 TRP 27 ASP 28 THR 29 ALA 30 ASN 31 ASN 32 PRO 33 LEU 34 TYR 35 LYS 36 GLU 37 ALA 38 THR 39 SER 40 THR 41 PHE 42 THR 43 ASN 44 ILE 45 THR 46 TYR 47 ARG 48 GLY 49 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 17930 entity 95.92 67 97.87 97.87 2.25e-23 BMRB 17932 monophosphorylated_(747pY)_beta3_integrin 95.92 67 97.87 97.87 2.25e-23 PDB 1KUP "Solution Structure Of The Membrane Proximal Regions Of Alpha-Iib And Beta-3 Integrins" 51.02 25 100.00 100.00 1.31e-07 PDB 1KUZ "Solution Structure Of The Membrane Proximal Regions Of Alpha-Iib And Beta-3 Integrins" 51.02 25 100.00 100.00 1.31e-07 PDB 1M8O "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" 95.92 47 100.00 100.00 1.31e-24 PDB 1S4X "Nmr Structure Of The Integrin B3 Cytoplasmic Domain In Dpc Micelles" 95.92 67 100.00 100.00 1.52e-24 PDB 2KNC "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" 95.92 79 100.00 100.00 9.80e-25 PDB 2KV9 "Integrin Beta3 Subunit In A Disulfide Linked Alphaiib-Beta3 Cytosolic Domain" 95.92 75 100.00 100.00 2.06e-24 PDB 2LJD "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" 95.92 67 97.87 97.87 2.25e-23 PDB 2LJF "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Aqueous Conditions" 95.92 67 97.87 97.87 2.25e-23 PDB 2MTP "The Structure Of Filamin Repeat 21 Bound To Integrin" 89.80 47 100.00 100.00 1.67e-22 DBJ BAE34283 "unnamed protein product [Mus musculus]" 95.92 787 100.00 100.00 4.33e-24 DBJ BAG62151 "unnamed protein product [Homo sapiens]" 53.06 751 100.00 100.00 1.82e-08 DBJ BAJ17755 "integrin, beta 3 [synthetic construct]" 95.92 788 100.00 100.00 4.34e-24 EMBL CAD29521 "integrin beta3 subunit [Rattus norvegicus]" 95.92 787 100.00 100.00 4.33e-24 GB AAA35927 "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" 95.92 788 100.00 100.00 4.34e-24 GB AAA52589 "glycoprotein IIIa precursor [Homo sapiens]" 95.92 788 100.00 100.00 4.34e-24 GB AAA52600 "platelet glycoprotein IIIa, partial [Homo sapiens]" 95.92 761 100.00 100.00 4.12e-24 GB AAA60122 "glycoprotein IIIa [Homo sapiens]" 95.92 788 100.00 100.00 4.34e-24 GB AAA67537 "glycoprotein IIIa, partial [Homo sapiens]" 95.92 762 100.00 100.00 4.12e-24 REF NP_000203 "integrin beta-3 precursor [Homo sapiens]" 95.92 788 100.00 100.00 4.34e-24 REF NP_001003162 "integrin beta-3 precursor [Canis lupus familiaris]" 95.92 784 100.00 100.00 4.30e-24 REF NP_001075271 "integrin beta-3 precursor [Equus caballus]" 95.92 784 100.00 100.00 4.30e-24 REF NP_001075535 "integrin beta-3 precursor [Oryctolagus cuniculus]" 95.92 788 100.00 100.00 4.34e-24 REF NP_001193419 "integrin beta-3 precursor [Bos taurus]" 95.92 784 100.00 100.00 4.30e-24 SP O54890 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 95.92 787 100.00 100.00 4.33e-24 SP P05106 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 95.92 788 100.00 100.00 4.34e-24 TPG DAA18403 "TPA: integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) [Bos taurus]" 95.92 784 100.00 100.00 4.30e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $beta3_integrin . 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 $beta3_integrin 'recombinant technology' . Escherichia coli . 'pET16b (modified)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pH_4.0sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta3_integrin 1 mM [U-15N] D2O 5 % [U-2H] DSS 100 uM 'natural abundance' 'acetic acid' 20 mM 'natural abundance' D2O 5 % . H20 95 % 'natural abundance' stop_ save_ save_pH_6.1sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta3_integrin 50 uM [U-15N] DSS 100 uM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % . H20 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 'Version 3.111' loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model n/a _Field_strength 500 _Details 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model n/a _Field_strength 600 _Details 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $pH_4.0sample save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $pH_4.0sample save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $pH_4.0sample save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $pH_6.1sample save_ ####################### # Sample conditions # ####################### save_pH_4.0 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_pH_6.1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . 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 . 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_1H_15N_assignments_pH_4.0 _Saveframe_category assigned_chemical_shifts _Details 'Assignments for all observed 1H and 15N resonances at pH 4.0' loop_ _Software_label $SPARKY $NMRPipe $Omega_Spectrometer_Operating_Software stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $pH_4.0sample stop_ _Sample_conditions_label $pH_4.0 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta3 integrin' _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 1 716 3 LYS H H 8.461 0.002 1 2 716 3 LYS HA H 4.294 0.003 1 3 716 3 LYS HB2 H 1.769 0.004 2 4 716 3 LYS HB3 H 1.769 0.004 2 5 716 3 LYS HG2 H 1.483 0.000 2 6 716 3 LYS HG3 H 1.430 0.000 2 7 716 3 LYS N N 122.187 0.003 1 8 717 4 LEU H H 8.254 0.002 1 9 717 4 LEU HA H 4.385 0.000 1 10 717 4 LEU HB2 H 1.586 0.000 2 11 717 4 LEU HB3 H 1.586 0.000 2 12 717 4 LEU HD1 H 0.884 0.000 2 13 717 4 LEU HD2 H 0.884 0.000 2 14 717 4 LEU N N 124.460 0.002 1 15 718 5 LEU H H 8.290 0.000 1 16 718 5 LEU HA H 4.384 0.015 1 17 718 5 LEU HB2 H 1.572 0.006 2 18 718 5 LEU HB3 H 1.572 0.006 2 19 718 5 LEU HD1 H 0.869 0.000 2 20 718 5 LEU HD2 H 0.869 0.000 2 21 718 5 LEU N N 124.419 0.000 1 22 719 6 ILE H H 8.129 0.001 1 23 719 6 ILE HA H 4.258 0.000 1 24 719 6 ILE HB H 1.848 0.000 1 25 719 6 ILE HG12 H 1.444 0.000 2 26 719 6 ILE HG13 H 1.163 0.000 1 27 719 6 ILE HG2 H 0.866 0.001 1 28 719 6 ILE N N 122.679 0.007 1 29 720 7 THR H H 8.309 0.001 1 30 720 7 THR HA H 4.384 0.002 1 31 720 7 THR HB H 4.253 0.000 1 32 720 7 THR HG2 H 1.124 0.000 1 33 720 7 THR N N 118.783 0.006 1 34 721 8 ILE H H 8.186 0.002 1 35 721 8 ILE HA H 4.066 0.002 1 36 721 8 ILE HB H 1.803 0.000 1 37 721 8 ILE HG12 H 1.376 0.001 2 38 721 8 ILE HG13 H 1.124 0.000 2 39 721 8 ILE HG2 H 0.840 0.002 1 40 721 8 ILE N N 123.092 0.002 1 41 722 9 HIS H H 8.560 0.002 1 42 722 9 HIS HA H 4.663 0.000 1 43 722 9 HIS HB2 H 3.222 0.001 2 44 722 9 HIS HB3 H 3.163 0.001 2 45 722 9 HIS N N 121.924 0.005 1 46 723 10 ASP H H 8.246 0.001 1 47 723 10 ASP HA H 4.639 0.017 1 48 723 10 ASP HB2 H 2.761 0.001 2 49 723 10 ASP HB3 H 2.761 0.001 2 50 723 10 ASP N N 120.959 0.011 1 51 724 11 ARG H H 8.404 0.004 1 52 724 11 ARG HA H 4.208 0.002 1 53 724 11 ARG HB2 H 1.913 0.007 2 54 724 11 ARG HB3 H 1.816 0.004 2 55 724 11 ARG HD2 H 3.181 0.001 2 56 724 11 ARG HD3 H 3.181 0.001 2 57 724 11 ARG HE H 7.214 0.001 1 58 724 11 ARG HG2 H 1.675 0.001 2 59 724 11 ARG HG3 H 1.675 0.001 2 60 724 11 ARG N N 122.131 0.000 1 61 724 11 ARG NE N 84.522 0.000 1 62 725 12 LYS H H 8.388 0.000 1 63 725 12 LYS HA H 4.205 0.000 1 64 725 12 LYS HB2 H 1.923 0.000 2 65 725 12 LYS HB3 H 1.812 0.005 2 66 725 12 LYS HG2 H 1.480 0.000 2 67 725 12 LYS HG3 H 1.397 0.000 2 68 725 12 LYS N N 121.722 0.028 1 69 726 13 GLU H H 8.254 0.002 1 70 726 13 GLU HA H 4.192 0.004 1 71 726 13 GLU HB2 H 1.971 0.004 2 72 726 13 GLU HB3 H 1.971 0.004 2 73 726 13 GLU HG2 H 2.280 0.005 2 74 726 13 GLU HG3 H 2.204 0.003 2 75 726 13 GLU N N 120.492 0.004 1 76 727 14 PHE H H 8.171 0.001 1 77 727 14 PHE HA H 4.507 0.002 1 78 727 14 PHE HB2 H 3.163 0.010 2 79 727 14 PHE HB3 H 3.081 0.002 2 80 727 14 PHE HD1 H 7.225 0.000 3 81 727 14 PHE HD2 H 7.225 0.000 3 82 727 14 PHE HE1 H 7.329 0.000 3 83 727 14 PHE HE2 H 7.329 0.000 3 84 727 14 PHE N N 120.559 0.008 1 85 728 15 ALA H H 8.120 0.002 1 86 728 15 ALA HA H 4.203 0.000 1 87 728 15 ALA HB H 1.411 0.000 1 88 728 15 ALA N N 123.540 0.003 1 89 729 16 LYS H H 7.946 0.003 1 90 729 16 LYS HA H 4.164 0.022 1 91 729 16 LYS HB2 H 1.766 0.001 2 92 729 16 LYS HB3 H 1.766 0.001 2 93 729 16 LYS HG2 H 1.410 0.003 2 94 729 16 LYS HG3 H 1.410 0.003 2 95 729 16 LYS N N 119.392 0.014 1 96 730 17 PHE H H 8.044 0.002 1 97 730 17 PHE HA H 4.486 0.006 1 98 730 17 PHE HB2 H 3.135 0.007 2 99 730 17 PHE HB3 H 3.135 0.007 2 100 730 17 PHE HD1 H 7.212 0.001 3 101 730 17 PHE HD2 H 7.212 0.001 3 102 730 17 PHE HE1 H 7.316 0.006 3 103 730 17 PHE HE2 H 7.316 0.006 3 104 730 17 PHE N N 120.319 0.011 1 105 731 18 GLU H H 8.224 0.001 1 106 731 18 GLU HA H 4.059 0.002 1 107 731 18 GLU HB2 H 1.970 0.002 2 108 731 18 GLU HB3 H 1.970 0.002 2 109 731 18 GLU HG2 H 2.239 0.004 2 110 731 18 GLU HG3 H 2.239 0.004 2 111 731 18 GLU N N 120.385 0.010 1 112 732 19 GLU H H 8.167 0.001 1 113 732 19 GLU HA H 4.158 0.000 1 114 732 19 GLU HB2 H 2.083 0.000 2 115 732 19 GLU HB3 H 2.083 0.000 2 116 732 19 GLU HG2 H 2.416 0.000 2 117 732 19 GLU HG3 H 2.416 0.000 2 118 732 19 GLU N N 120.862 0.000 1 119 733 20 GLU H H 8.202 0.002 1 120 733 20 GLU HA H 4.143 0.000 1 121 733 20 GLU HB2 H 2.068 0.003 2 122 733 20 GLU HB3 H 2.068 0.003 2 123 733 20 GLU HG2 H 2.444 0.003 2 124 733 20 GLU HG3 H 2.384 0.004 2 125 733 20 GLU N N 120.265 0.037 1 126 734 21 ARG H H 8.073 0.001 1 127 734 21 ARG HA H 4.121 0.004 1 128 734 21 ARG HB2 H 1.774 0.007 2 129 734 21 ARG HB3 H 1.705 0.002 2 130 734 21 ARG HD2 H 3.083 0.002 2 131 734 21 ARG HD3 H 3.083 0.002 2 132 734 21 ARG HE H 7.197 0.001 1 133 734 21 ARG HG2 H 1.550 0.003 2 134 734 21 ARG HG3 H 1.550 0.003 2 135 734 21 ARG N N 120.541 0.012 1 136 734 21 ARG NE N 84.682 0.000 1 137 735 22 ALA H H 7.992 0.001 1 138 735 22 ALA HA H 4.214 0.004 1 139 735 22 ALA HB H 1.423 0.001 1 140 735 22 ALA N N 123.076 0.012 1 141 736 23 ARG H H 7.962 0.000 1 142 736 23 ARG HA H 4.144 0.004 1 143 736 23 ARG HB2 H 1.828 0.003 2 144 736 23 ARG HB3 H 1.828 0.003 2 145 736 23 ARG HD2 H 3.138 0.003 2 146 736 23 ARG HD3 H 3.138 0.003 2 147 736 23 ARG HE H 7.243 0.000 1 148 736 23 ARG HG2 H 1.609 0.002 2 149 736 23 ARG HG3 H 1.609 0.002 2 150 736 23 ARG N N 119.006 0.011 1 151 736 23 ARG NE N 84.841 0.000 1 152 737 24 ALA H H 7.985 0.001 1 153 737 24 ALA HA H 4.196 0.000 1 154 737 24 ALA HB H 1.284 0.000 1 155 737 24 ALA N N 123.501 0.011 1 156 738 25 LYS H H 7.971 0.002 1 157 738 25 LYS HA H 4.145 0.001 1 158 738 25 LYS HB2 H 1.693 0.003 2 159 738 25 LYS HB3 H 1.693 0.003 2 160 738 25 LYS HG2 H 1.285 0.001 2 161 738 25 LYS HG3 H 1.285 0.001 2 162 738 25 LYS N N 119.074 0.016 1 163 739 26 TRP H H 7.852 0.001 1 164 739 26 TRP HA H 4.680 0.004 1 165 739 26 TRP HB2 H 3.309 0.002 2 166 739 26 TRP HB3 H 3.254 0.007 2 167 739 26 TRP HD1 H 7.220 0.004 1 168 739 26 TRP HE1 H 10.129 0.001 1 169 739 26 TRP HZ2 H 7.460 0.000 1 170 739 26 TRP N N 120.214 0.007 1 171 739 26 TRP NE1 N 129.424 0.005 1 172 740 27 ASP H H 8.188 0.001 1 173 740 27 ASP HA H 4.656 0.012 1 174 740 27 ASP HB2 H 2.670 0.003 2 175 740 27 ASP HB3 H 2.575 0.003 2 176 740 27 ASP N N 121.157 0.040 1 177 741 28 THR H H 7.973 0.001 1 178 741 28 THR HA H 4.242 0.000 1 179 741 28 THR HB H 4.198 0.000 1 180 741 28 THR HG2 H 1.164 0.002 1 181 741 28 THR N N 113.968 0.002 1 182 742 29 ALA H H 8.126 0.001 1 183 742 29 ALA HA H 4.220 0.003 1 184 742 29 ALA HB H 1.367 0.002 1 185 742 29 ALA N N 124.629 0.005 1 186 743 30 ASN H H 8.109 0.002 1 187 743 30 ASN HA H 4.653 0.005 1 188 743 30 ASN HB2 H 2.741 0.004 2 189 743 30 ASN HB3 H 2.591 0.001 2 190 743 30 ASN HD21 H 7.516 0.001 2 191 743 30 ASN HD22 H 6.825 0.001 2 192 743 30 ASN N N 116.115 0.003 1 193 743 30 ASN ND2 N 113.240 0.007 1 194 744 31 ASN H H 8.066 0.002 1 195 744 31 ASN HA H 4.915 0.002 1 196 744 31 ASN HB2 H 2.876 0.001 2 197 744 31 ASN HB3 H 2.708 0.003 2 198 744 31 ASN HD21 H 7.659 0.003 2 199 744 31 ASN HD22 H 6.869 0.004 2 200 744 31 ASN N N 119.807 0.013 1 201 744 31 ASN ND2 N 112.789 0.003 1 202 745 32 PRO HA H 4.375 0.004 1 203 745 32 PRO HB2 H 2.270 0.000 2 204 745 32 PRO HB3 H 2.270 0.000 2 205 745 32 PRO HD2 H 3.722 0.000 2 206 745 32 PRO HD3 H 3.722 0.000 2 207 745 32 PRO HG2 H 1.956 0.000 2 208 745 32 PRO HG3 H 1.874 0.000 2 209 746 33 LEU H H 8.063 0.002 1 210 746 33 LEU HA H 4.199 0.002 1 211 746 33 LEU HB2 H 1.502 0.001 2 212 746 33 LEU HB3 H 1.502 0.001 2 213 746 33 LEU HD1 H 0.875 0.001 2 214 746 33 LEU HD2 H 0.813 0.001 2 215 746 33 LEU HG H 1.382 0.001 1 216 746 33 LEU N N 119.709 0.017 1 217 747 34 TYR H H 7.758 0.034 1 218 747 34 TYR HA H 4.517 0.000 1 219 747 34 TYR HB2 H 3.083 0.000 2 220 747 34 TYR HB3 H 2.940 0.002 2 221 747 34 TYR HD1 H 7.058 0.007 3 222 747 34 TYR HD2 H 7.058 0.007 3 223 747 34 TYR N N 119.493 0.005 1 224 748 35 LYS H H 7.922 0.004 1 225 748 35 LYS HA H 4.217 0.000 1 226 748 35 LYS HB2 H 1.767 0.002 2 227 748 35 LYS HB3 H 1.681 0.001 2 228 748 35 LYS HG2 H 1.337 0.007 2 229 748 35 LYS HG3 H 1.337 0.007 2 230 748 35 LYS N N 122.687 0.015 1 231 749 36 GLU H H 8.188 0.003 1 232 749 36 GLU HA H 4.223 0.000 1 233 749 36 GLU HB2 H 2.087 0.000 2 234 749 36 GLU HB3 H 1.967 0.000 2 235 749 36 GLU HG2 H 2.399 0.000 2 236 749 36 GLU HG3 H 2.399 0.000 2 237 749 36 GLU N N 121.292 0.016 1 238 750 37 ALA H H 8.318 0.004 1 239 750 37 ALA HA H 4.361 0.000 1 240 750 37 ALA HB H 1.418 0.001 1 241 750 37 ALA N N 125.130 0.005 1 242 751 38 THR H H 8.064 0.005 1 243 751 38 THR HA H 4.345 0.011 1 244 751 38 THR HB H 4.245 0.005 1 245 751 38 THR HG2 H 1.191 0.000 1 246 751 38 THR N N 112.678 0.005 1 247 752 39 SER H H 8.253 0.005 1 248 752 39 SER HA H 4.507 0.004 1 249 752 39 SER HB2 H 3.852 0.005 2 250 752 39 SER HB3 H 3.852 0.005 2 251 752 39 SER N N 117.802 0.002 1 252 753 40 THR H H 8.074 0.003 1 253 753 40 THR HA H 4.288 0.000 1 254 753 40 THR HB H 4.143 0.001 1 255 753 40 THR HG2 H 1.115 0.001 1 256 753 40 THR N N 115.563 0.009 1 257 754 41 PHE H H 8.185 0.006 1 258 754 41 PHE HA H 4.709 0.001 1 259 754 41 PHE HB2 H 3.160 0.002 2 260 754 41 PHE HB3 H 3.021 0.005 2 261 754 41 PHE HD1 H 7.220 0.007 3 262 754 41 PHE HD2 H 7.220 0.007 3 263 754 41 PHE N N 122.109 0.011 1 264 755 42 THR H H 8.017 0.004 1 265 755 42 THR HA H 4.300 0.001 1 266 755 42 THR HB H 4.162 0.004 1 267 755 42 THR HG2 H 1.160 0.001 1 268 755 42 THR N N 115.522 0.003 1 269 756 43 ASN H H 8.343 0.003 1 270 756 43 ASN HA H 4.712 0.002 1 271 756 43 ASN HB2 H 2.818 0.002 2 272 756 43 ASN HB3 H 2.752 0.008 2 273 756 43 ASN HD21 H 7.582 0.000 2 274 756 43 ASN HD22 H 6.891 0.002 2 275 756 43 ASN N N 121.249 0.004 1 276 756 43 ASN ND2 N 112.656 0.013 1 277 757 44 ILE H H 8.071 0.001 1 278 757 44 ILE HA H 4.191 0.001 1 279 757 44 ILE HB H 1.844 0.000 1 280 757 44 ILE HG12 H 1.421 0.002 2 281 757 44 ILE HG13 H 1.150 0.000 2 282 757 44 ILE HG2 H 0.813 0.002 1 283 757 44 ILE N N 121.171 0.007 1 284 758 45 THR H H 8.139 0.001 1 285 758 45 THR HA H 4.300 0.005 1 286 758 45 THR HB H 4.106 0.005 1 287 758 45 THR HG2 H 1.134 0.001 1 288 758 45 THR N N 118.143 0.009 1 289 759 46 TYR H H 8.225 0.001 1 290 759 46 TYR HA H 4.556 0.000 1 291 759 46 TYR HB2 H 2.970 0.000 2 292 759 46 TYR HB3 H 2.970 0.000 2 293 759 46 TYR HD1 H 7.103 0.000 3 294 759 46 TYR HD2 H 7.103 0.000 3 295 759 46 TYR N N 123.646 0.007 1 296 760 47 ARG H H 8.221 0.001 1 297 760 47 ARG HA H 4.304 0.001 1 298 760 47 ARG HB2 H 1.833 0.000 2 299 760 47 ARG HB3 H 1.833 0.000 2 300 760 47 ARG HD2 H 3.170 0.000 2 301 760 47 ARG HD3 H 3.170 0.000 2 302 760 47 ARG HE H 7.140 0.001 1 303 760 47 ARG HG2 H 1.674 0.006 2 304 760 47 ARG HG3 H 1.571 0.000 2 305 760 47 ARG N N 124.319 0.008 1 306 760 47 ARG NE N 84.915 0.000 1 307 761 48 GLY H H 7.724 0.002 1 308 761 48 GLY HA2 H 3.937 0.005 2 309 761 48 GLY HA3 H 3.937 0.005 2 310 761 48 GLY N N 109.689 0.011 1 311 762 49 THR H H 7.715 0.001 1 312 762 49 THR HA H 4.247 0.000 1 313 762 49 THR HB H 4.116 0.000 1 314 762 49 THR HG2 H 1.193 0.000 1 315 762 49 THR N N 117.597 0.003 1 stop_ save_ save_H-N_assignments_pH_6.1 _Saveframe_category assigned_chemical_shifts _Details '1H and 15N assignments for backbone amides and asparagine and tryptophan N-H sidechains at pH 6.1' loop_ _Software_label $SPARKY $NMRPipe $Omega_Spectrometer_Operating_Software stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $pH_6.1sample stop_ _Sample_conditions_label $pH_6.1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta3 integrin' _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 1 716 3 LYS H H 8.459 0.000 1 2 716 3 LYS N N 122.209 0.000 1 3 717 4 LEU H H 8.251 0.000 1 4 717 4 LEU N N 124.407 0.000 1 5 718 5 LEU H H 8.273 0.000 1 6 718 5 LEU N N 124.306 0.000 1 7 719 6 ILE H H 8.113 0.000 1 8 719 6 ILE N N 122.547 0.000 1 9 720 7 THR H H 8.332 0.000 1 10 720 7 THR N N 118.824 0.000 1 11 721 8 ILE H H 8.171 0.000 1 12 721 8 ILE N N 123.006 0.000 1 13 722 9 HIS H H 8.415 0.000 1 14 722 9 HIS N N 122.525 0.000 1 15 723 10 ASP H H 8.238 0.000 1 16 723 10 ASP N N 121.436 0.000 1 17 724 11 ARG H H 8.331 0.000 1 18 724 11 ARG N N 121.679 0.000 1 19 725 12 LYS H H 8.397 0.000 1 20 725 12 LYS N N 122.074 0.000 1 21 726 13 GLU H H 8.340 0.000 1 22 726 13 GLU N N 120.898 0.000 1 23 727 14 PHE H H 8.136 0.000 1 24 727 14 PHE N N 120.367 0.000 1 25 728 15 ALA H H 8.125 0.000 1 26 728 15 ALA N N 123.981 0.000 1 27 729 16 LYS H H 8.000 0.000 1 28 729 16 LYS N N 119.710 0.000 1 29 730 17 PHE H H 8.073 0.000 1 30 730 17 PHE N N 120.602 0.000 1 31 731 18 GLU H H 8.280 0.000 1 32 731 18 GLU N N 121.207 0.000 1 33 732 19 GLU H H 8.231 0.000 1 34 732 19 GLU N N 121.348 0.000 1 35 733 20 GLU H H 8.275 0.000 1 36 733 20 GLU N N 120.852 0.000 1 37 734 21 ARG H H 8.114 0.000 1 38 734 21 ARG N N 120.660 0.000 1 39 735 22 ALA H H 8.000 0.000 1 40 735 22 ALA N N 122.952 0.000 1 41 736 23 ARG H H 7.936 0.000 1 42 736 23 ARG N N 118.993 0.000 1 43 737 24 ALA H H 7.986 0.000 1 44 737 24 ALA N N 123.462 0.000 1 45 738 25 LYS H H 7.942 0.000 1 46 738 25 LYS N N 119.109 0.000 1 47 739 26 TRP H H 7.861 0.000 1 48 739 26 TRP HE1 H 10.136 0.000 1 49 739 26 TRP N N 120.417 0.000 1 50 739 26 TRP NE1 N 129.437 0.000 1 51 740 27 ASP H H 8.195 0.000 1 52 740 27 ASP N N 121.758 0.000 1 53 741 28 THR H H 7.983 0.000 1 54 741 28 THR N N 114.011 0.000 1 55 742 29 ALA H H 8.147 0.000 1 56 742 29 ALA N N 124.654 0.000 1 57 743 30 ASN H H 8.096 0.000 1 58 743 30 ASN HD21 H 7.558 0.000 2 59 743 30 ASN HD22 H 6.820 0.000 2 60 743 30 ASN N N 116.044 0.000 1 61 743 30 ASN ND2 N 113.507 0.001 1 62 744 31 ASN H H 8.078 0.000 1 63 744 31 ASN HD21 H 7.673 0.000 2 64 744 31 ASN HD22 H 6.888 0.000 2 65 744 31 ASN N N 119.847 0.000 1 66 744 31 ASN ND2 N 112.953 0.000 1 67 746 33 LEU H H 8.078 0.000 1 68 746 33 LEU N N 119.944 0.000 1 69 747 34 TYR H H 7.788 0.000 1 70 747 34 TYR N N 119.698 0.000 1 71 748 35 LYS H H 7.914 0.000 1 72 748 35 LYS N N 123.070 0.000 1 73 749 36 GLU H H 8.277 0.000 1 74 749 36 GLU N N 121.934 0.000 1 75 750 37 ALA H H 8.335 0.000 1 76 750 37 ALA N N 125.173 0.000 1 77 751 38 THR H H 8.071 0.000 1 78 751 38 THR N N 112.711 0.000 1 79 752 39 SER H H 8.260 0.000 1 80 752 39 SER N N 117.893 0.000 1 81 753 40 THR H H 8.084 0.000 1 82 753 40 THR N N 115.619 0.000 1 83 754 41 PHE H H 8.184 0.000 1 84 754 41 PHE N N 122.148 0.000 1 85 755 42 THR H H 8.020 0.000 1 86 755 42 THR N N 115.553 0.000 1 87 756 43 ASN H H 8.344 0.000 1 88 756 43 ASN HD21 H 7.586 0.000 2 89 756 43 ASN HD22 H 6.894 0.000 2 90 756 43 ASN N N 121.286 0.000 1 91 756 43 ASN ND2 N 112.741 0.003 1 92 757 44 ILE H H 8.071 0.000 1 93 757 44 ILE N N 121.205 0.000 1 94 758 45 THR H H 8.138 0.000 1 95 758 45 THR N N 118.192 0.000 1 96 759 46 TYR H H 8.226 0.000 1 97 759 46 TYR N N 123.645 0.000 1 98 760 47 ARG H H 8.224 0.000 1 99 760 47 ARG N N 124.322 0.000 1 100 761 48 GLY H H 7.728 0.000 1 101 761 48 GLY N N 109.755 0.000 1 102 762 49 THR H H 7.672 0.000 1 103 762 49 THR N N 118.302 0.000 1 stop_ save_