data_16162 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta1D Integrin Cytoplasmic Tail (Polyhistidine-Tagged) 1H and 15N Chemical Shift Assignments ; _BMRB_accession_number 16162 _BMRB_flat_file_name bmr16162.str _Entry_type original _Submission_date 2009-02-07 _Accession_date 2009-02-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Full 1H and 15N chemical shift assignments at pH 5.0 and backbone 1H and 15N chemical shift assignments at pH 6.1 for the cytoplasmic tail of the beta1D integrin in a construct with a C-terminal polyhistidine tag.' 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" 360 "15N chemical shifts" 118 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' 16158 Beta-1A 16159 Beta-1D 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_with_C-terminal_tag stop_ _System_molecular_weight 7251 _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_with_C-terminal_tag _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta1D_integrin_with_C-terminal_tag _Molecular_mass 7251 _Mol_thiol_state 'not present' loop_ _Biological_function 'cell adhesion' 'cell migration' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; MKLLMIIHDRREFAKFEKEK MNAKWDTQENPIYKSPINNF KNPNYGRKAGLGSEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 751 MET 2 752 LYS 3 753 LEU 4 754 LEU 5 755 MET 6 756 ILE 7 757 ILE 8 758 HIS 9 759 ASP 10 760 ARG 11 761 ARG 12 762 GLU 13 763 PHE 14 764 ALA 15 765 LYS 16 766 PHE 17 767 GLU 18 768 LYS 19 769 GLU 20 770 LYS 21 771 MET 22 772 ASN 23 773 ALA 24 774 LYS 25 775 TRP 26 776 ASP 27 777 THR 28 778 GLN 29 779 GLU 30 780 ASN 31 781 PRO 32 782 ILE 33 783 TYR 34 784 LYS 35 785 SER 36 786 PRO 37 787 ILE 38 788 ASN 39 789 ASN 40 790 PHE 41 791 LYS 42 792 ASN 43 793 PRO 44 794 ASN 45 795 TYR 46 796 GLY 47 797 ARG 48 798 LYS 49 799 ALA 50 800 GLY 51 801 LEU 52 802 GLY 53 803 SER 54 804 GLU 55 805 HIS 56 806 HIS 57 807 HIS 58 808 HIS 59 809 HIS 60 810 HIS 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 16158 beta1D_integrin 83.33 52 100.00 100.00 1.04e-27 PDB 3G9W "Crystal Structure Of Talin2 F2-f3 In Complex With The Integrin Beta1d Cytoplasmic Tail" 83.33 52 100.00 100.00 1.04e-27 GB AAA79833 "beta 1 integrin isoform D, partial [Homo sapiens]" 83.33 85 100.00 100.00 6.22e-28 GB AAA80243 "integrin beta1D, partial [Mus musculus]" 83.33 84 100.00 100.00 5.81e-28 GB AAA81366 "beta-1D integrin, cytoplasmic domain, partial [Homo sapiens]" 83.33 50 100.00 100.00 8.57e-28 GB AAA88821 "beta 1 integrin, partial [Mus musculus]" 83.33 79 100.00 100.00 5.44e-28 GB AAI14108 "ITGB1 protein [Bos taurus]" 83.33 801 100.00 100.00 1.46e-27 PIR S66396 "integrin beta-1 chain isoform D - human (fragment)" 83.33 95 100.00 100.00 7.83e-28 REF NP_001288146 "integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) precursor [Equus caballus]" 83.33 808 100.00 100.00 1.48e-27 REF NP_391988 "integrin beta-1 isoform 1D precursor [Homo sapiens]" 83.33 801 100.00 100.00 1.46e-27 REF XP_003364388 "PREDICTED: integrin beta-1 isoformX2 [Equus caballus]" 83.33 822 100.00 100.00 1.52e-27 REF XP_004387928 "PREDICTED: integrin beta-1 [Trichechus manatus latirostris]" 83.33 714 100.00 100.00 1.16e-27 REF XP_004401881 "PREDICTED: integrin beta-1 isoform X1 [Odobenus rosmarus divergens]" 83.33 801 100.00 100.00 1.46e-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_with_C-terminal_tag 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_with_C-terminal_tag 'recombinant technology' . Escherichia coli BL21 pET30b 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 % 'natural abundance' '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_with_C-terminal_tag 0.05 mM [U-15N] H2O 95 % 'natural abundance' stop_ save_ save_pH_5.0 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 % 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 0.1 mM 'natural abundance' $beta1D_integrin_with_C-terminal_tag 1 mM [U-15N] D2O 5 % '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_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 600 _Details . save_ save_spectrometer_2 _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_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $pH_5.0 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $pH_5.0 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $pH_5.0 save_ ####################### # Sample conditions # ####################### save_pH_6.1_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_pH_5.0_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 5.0 . 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_pH_5.0_shifts _Saveframe_category assigned_chemical_shifts _Details 'These are assignments from 15N NOESY-HSQC and 15N TOCSY-HSQC experiments.' loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $pH_5.0 stop_ _Sample_conditions_label $pH_5.0_conditions _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 2 LYS H H 8.694 0.007 1 2 752 2 LYS HA H 4.418 0.000 1 3 752 2 LYS HB2 H 1.794 0.000 1 4 752 2 LYS HB3 H 1.794 0.000 1 5 752 2 LYS HG2 H 1.454 0.000 1 6 752 2 LYS HG3 H 1.454 0.000 1 7 752 2 LYS N N 125.026 0.049 1 8 753 3 LEU H H 8.405 0.009 1 9 753 3 LEU HA H 4.400 0.000 1 10 753 3 LEU HB2 H 1.622 0.000 1 11 753 3 LEU HB3 H 1.622 0.000 1 12 753 3 LEU HD1 H 0.953 0.000 1 13 753 3 LEU HD2 H 0.953 0.000 1 14 753 3 LEU N N 125.377 0.070 1 15 754 4 LEU H H 8.307 0.007 1 16 754 4 LEU HA H 4.380 0.002 1 17 754 4 LEU HB2 H 1.615 0.004 1 18 754 4 LEU HB3 H 1.615 0.004 1 19 754 4 LEU HD1 H 0.880 0.000 1 20 754 4 LEU HD2 H 0.880 0.000 1 21 754 4 LEU N N 124.311 0.056 1 22 755 5 MET H H 8.291 0.004 1 23 755 5 MET HA H 4.509 0.007 1 24 755 5 MET HB2 H 2.016 0.007 1 25 755 5 MET HB3 H 2.016 0.007 1 26 755 5 MET HG2 H 2.489 0.000 1 27 755 5 MET HG3 H 2.489 0.000 1 28 755 5 MET N N 122.190 0.039 1 29 756 6 ILE H H 8.169 0.006 1 30 756 6 ILE HA H 4.144 0.000 1 31 756 6 ILE HB H 1.805 0.000 1 32 756 6 ILE HD1 H 0.759 0.004 1 33 756 6 ILE HG12 H 1.441 0.000 1 34 756 6 ILE HG13 H 1.441 0.000 1 35 756 6 ILE HG2 H 1.167 0.000 1 36 756 6 ILE N N 123.517 0.054 1 37 757 7 ILE H H 8.228 0.008 1 38 757 7 ILE HA H 4.137 0.002 1 39 757 7 ILE HB H 1.815 0.001 1 40 757 7 ILE HD1 H 0.861 0.004 1 41 757 7 ILE HG12 H 1.431 0.000 1 42 757 7 ILE HG13 H 1.431 0.000 1 43 757 7 ILE HG2 H 1.157 0.000 1 44 757 7 ILE N N 125.804 0.043 1 45 758 8 HIS H H 8.666 0.010 1 46 758 8 HIS HA H 4.752 0.000 1 47 758 8 HIS HB2 H 3.173 0.000 2 48 758 8 HIS HB3 H 3.216 0.001 2 49 758 8 HIS N N 123.513 0.037 1 50 759 9 ASP H H 8.380 0.007 1 51 759 9 ASP HA H 4.624 0.004 1 52 759 9 ASP HB2 H 2.728 0.005 1 53 759 9 ASP HB3 H 2.728 0.005 1 54 759 9 ASP N N 122.044 0.078 1 55 760 10 ARG H H 8.505 0.008 1 56 760 10 ARG HA H 4.270 0.000 1 57 760 10 ARG HB2 H 1.827 0.000 2 58 760 10 ARG HB3 H 1.937 0.003 2 59 760 10 ARG HD2 H 3.201 0.000 1 60 760 10 ARG HD3 H 3.201 0.000 1 61 760 10 ARG HG2 H 1.669 0.000 1 62 760 10 ARG HG3 H 1.669 0.000 1 63 760 10 ARG N N 122.654 0.040 1 64 761 11 ARG H H 8.460 0.006 1 65 761 11 ARG HA H 4.258 0.000 1 66 761 11 ARG HB2 H 1.825 0.000 1 67 761 11 ARG HB3 H 1.825 0.000 1 68 761 11 ARG HD2 H 3.216 0.000 1 69 761 11 ARG HD3 H 3.216 0.000 1 70 761 11 ARG HG2 H 1.646 0.002 1 71 761 11 ARG HG3 H 1.644 0.001 1 72 761 11 ARG N N 121.859 0.054 1 73 762 12 GLU H H 8.341 0.009 1 74 762 12 GLU HA H 4.218 0.001 1 75 762 12 GLU HB2 H 1.960 0.002 2 76 762 12 GLU HB3 H 2.128 0.000 2 77 762 12 GLU HG2 H 2.248 0.000 1 78 762 12 GLU HG3 H 2.248 0.000 1 79 762 12 GLU N N 120.895 0.068 1 80 763 13 PHE H H 8.116 0.007 1 81 763 13 PHE HA H 4.567 0.002 1 82 763 13 PHE HB2 H 3.044 0.004 2 83 763 13 PHE HB3 H 3.211 0.002 2 84 763 13 PHE N N 120.464 0.053 1 85 764 14 ALA H H 8.137 0.008 1 86 764 14 ALA HA H 4.249 0.001 1 87 764 14 ALA HB H 1.383 0.000 1 88 764 14 ALA N N 124.378 0.036 1 89 765 15 LYS H H 8.029 0.006 1 90 765 15 LYS HA H 4.183 0.000 1 91 765 15 LYS HB2 H 1.726 0.002 1 92 765 15 LYS HB3 H 1.726 0.002 1 93 765 15 LYS HG2 H 1.297 0.000 2 94 765 15 LYS HG3 H 1.366 0.000 2 95 765 15 LYS N N 119.756 0.072 1 96 766 16 PHE H H 8.080 0.007 1 97 766 16 PHE HA H 4.612 0.008 1 98 766 16 PHE HB2 H 3.049 0.003 2 99 766 16 PHE HB3 H 3.189 0.010 2 100 766 16 PHE HD1 H 7.253 0.000 3 101 766 16 PHE HD2 H 7.253 0.000 3 102 766 16 PHE N N 120.254 0.061 1 103 767 17 GLU H H 8.193 0.007 1 104 767 17 GLU HA H 4.199 0.000 1 105 767 17 GLU HB2 H 1.950 0.000 1 106 767 17 GLU HB3 H 1.950 0.000 1 107 767 17 GLU HG2 H 2.240 0.000 1 108 767 17 GLU HG3 H 2.240 0.000 1 109 767 17 GLU N N 121.995 0.075 1 110 768 18 LYS H H 8.192 0.006 1 111 768 18 LYS HA H 4.195 0.000 1 112 768 18 LYS HB2 H 1.839 0.002 1 113 768 18 LYS HB3 H 1.839 0.002 1 114 768 18 LYS HG2 H 1.462 0.007 1 115 768 18 LYS HG3 H 1.462 0.007 1 116 768 18 LYS N N 121.731 0.067 1 117 769 19 GLU H H 8.347 0.008 1 118 769 19 GLU HA H 4.184 0.000 1 119 769 19 GLU HB2 H 2.022 0.000 1 120 769 19 GLU HB3 H 2.035 0.013 1 121 769 19 GLU HG2 H 2.336 0.007 1 122 769 19 GLU HG3 H 2.336 0.007 1 123 769 19 GLU N N 120.590 0.135 1 124 770 20 LYS H H 8.131 0.009 1 125 770 20 LYS HA H 4.232 0.004 1 126 770 20 LYS HB2 H 1.815 0.024 1 127 770 20 LYS HB3 H 1.815 0.024 1 128 770 20 LYS HG2 H 1.416 0.012 1 129 770 20 LYS HG3 H 1.428 0.000 1 130 770 20 LYS N N 121.289 0.052 1 131 771 21 MET H H 8.178 0.006 1 132 771 21 MET HA H 4.419 0.000 1 133 771 21 MET HB2 H 2.064 0.010 1 134 771 21 MET HB3 H 2.064 0.010 1 135 771 21 MET HG2 H 2.565 0.000 2 136 771 21 MET HG3 H 2.602 0.000 2 137 771 21 MET N N 120.444 0.059 1 138 772 22 ASN H H 8.301 0.008 1 139 772 22 ASN HA H 4.662 0.002 1 140 772 22 ASN HB2 H 2.769 0.011 1 141 772 22 ASN HB3 H 2.769 0.011 1 142 772 22 ASN HD21 H 6.896 0.006 1 143 772 22 ASN HD22 H 7.593 0.008 1 144 772 22 ASN N N 119.611 0.042 1 145 772 22 ASN ND2 N 112.813 0.045 1 146 773 23 ALA H H 8.132 0.007 1 147 773 23 ALA HA H 4.248 0.000 1 148 773 23 ALA HB H 1.319 0.000 1 149 773 23 ALA N N 124.237 0.046 1 150 774 24 LYS H H 8.117 0.006 1 151 774 24 LYS HA H 4.242 0.002 1 152 774 24 LYS HB2 H 1.678 0.000 1 153 774 24 LYS HB3 H 1.678 0.000 1 154 774 24 LYS HG2 H 1.303 0.004 1 155 774 24 LYS HG3 H 1.303 0.004 1 156 774 24 LYS N N 119.716 0.077 1 157 775 25 TRP H H 7.968 0.006 1 158 775 25 TRP HA H 4.730 0.000 1 159 775 25 TRP HB2 H 3.243 0.006 2 160 775 25 TRP HB3 H 3.359 0.001 2 161 775 25 TRP HD1 H 7.252 0.001 1 162 775 25 TRP HE1 H 10.134 0.008 1 163 775 25 TRP N N 121.358 0.079 1 164 775 25 TRP NE1 N 129.521 0.052 1 165 776 26 ASP H H 8.212 0.009 1 166 776 26 ASP HA H 4.642 0.001 1 167 776 26 ASP HB2 H 2.578 0.003 1 168 776 26 ASP HB3 H 2.578 0.003 1 169 776 26 ASP N N 121.692 0.061 1 170 777 27 THR H H 7.998 0.010 1 171 777 27 THR HA H 4.299 0.000 1 172 777 27 THR HG2 H 1.203 0.000 1 173 777 27 THR N N 113.979 0.038 1 174 778 28 GLN H H 8.331 0.005 1 175 778 28 GLN HA H 4.305 0.000 1 176 778 28 GLN HB2 H 2.022 0.000 2 177 778 28 GLN HB3 H 2.131 0.001 2 178 778 28 GLN HE21 H 6.815 0.010 1 179 778 28 GLN HE22 H 7.570 0.009 1 180 778 28 GLN HG2 H 2.359 0.003 1 181 778 28 GLN HG3 H 2.359 0.003 1 182 778 28 GLN N N 121.855 0.076 1 183 778 28 GLN NE2 N 112.673 0.079 1 184 779 29 GLU H H 8.309 0.007 1 185 779 29 GLU HA H 4.294 0.015 1 186 779 29 GLU HB2 H 1.929 0.004 2 187 779 29 GLU HB3 H 2.036 0.001 2 188 779 29 GLU HG2 H 2.283 0.002 1 189 779 29 GLU HG3 H 2.283 0.002 1 190 779 29 GLU N N 121.304 0.049 1 191 780 30 ASN H H 8.400 0.006 1 192 780 30 ASN HA H 4.932 0.000 1 193 780 30 ASN HB2 H 2.703 0.002 2 194 780 30 ASN HB3 H 2.848 0.001 2 195 780 30 ASN HD21 H 6.909 0.009 1 196 780 30 ASN HD22 H 7.655 0.012 1 197 780 30 ASN N N 121.065 0.046 1 198 780 30 ASN ND2 N 113.247 0.110 1 199 781 31 PRO HA H 4.403 0.000 1 200 781 31 PRO HD2 H 3.733 0.014 1 201 781 31 PRO HD3 H 3.733 0.014 1 202 782 32 ILE H H 8.025 0.006 1 203 782 32 ILE HA H 4.069 0.002 1 204 782 32 ILE HB H 1.771 0.000 1 205 782 32 ILE HG12 H 1.109 0.000 1 206 782 32 ILE HG13 H 1.109 0.000 1 207 782 32 ILE HG2 H 0.775 0.002 1 208 782 32 ILE N N 119.464 0.080 1 209 783 33 TYR H H 7.980 0.006 1 210 783 33 TYR HA H 4.608 0.004 1 211 783 33 TYR HB2 H 2.931 0.000 2 212 783 33 TYR HB3 H 3.067 0.000 2 213 783 33 TYR N N 123.276 0.098 1 214 784 34 LYS H H 7.983 0.009 1 215 784 34 LYS HA H 4.317 0.001 1 216 784 34 LYS HB2 H 1.678 0.002 2 217 784 34 LYS HB3 H 1.783 0.003 2 218 784 34 LYS HG2 H 1.363 0.017 1 219 784 34 LYS HG3 H 1.363 0.017 1 220 784 34 LYS N N 123.654 0.065 1 221 785 35 SER H H 8.230 0.006 1 222 785 35 SER HA H 4.691 0.000 1 223 785 35 SER HB2 H 3.876 0.000 1 224 785 35 SER HB3 H 3.876 0.000 1 225 785 35 SER N N 118.740 0.040 1 226 786 36 PRO HA H 4.481 0.000 1 227 786 36 PRO HB2 H 1.962 0.000 1 228 786 36 PRO HB3 H 1.962 0.000 1 229 786 36 PRO HD2 H 3.768 0.000 2 230 786 36 PRO HD3 H 3.884 0.000 2 231 787 37 ILE H H 8.078 0.008 1 232 787 37 ILE HA H 4.133 0.014 1 233 787 37 ILE HB H 1.837 0.001 1 234 787 37 ILE HG12 H 1.186 0.000 1 235 787 37 ILE HG13 H 1.186 0.000 1 236 787 37 ILE HG2 H 0.880 0.001 1 237 787 37 ILE N N 120.249 0.059 1 238 788 38 ASN H H 8.364 0.004 1 239 788 38 ASN HA H 4.694 0.000 1 240 788 38 ASN HB2 H 2.727 0.000 1 241 788 38 ASN HB3 H 2.727 0.000 1 242 788 38 ASN HD21 H 6.914 0.008 1 243 788 38 ASN HD22 H 7.582 0.005 1 244 788 38 ASN N N 122.201 0.050 1 245 788 38 ASN ND2 N 112.776 0.017 1 246 789 39 ASN H H 8.276 0.007 1 247 789 39 ASN HA H 4.662 0.000 1 248 789 39 ASN HB2 H 2.661 0.003 1 249 789 39 ASN HB3 H 2.662 0.001 1 250 789 39 ASN HD21 H 6.827 0.011 1 251 789 39 ASN HD22 H 7.489 0.009 1 252 789 39 ASN N N 119.773 0.023 1 253 789 39 ASN ND2 N 112.446 0.084 1 254 790 40 PHE H H 8.086 0.008 1 255 790 40 PHE HA H 4.516 0.001 1 256 790 40 PHE HB2 H 3.043 0.000 2 257 790 40 PHE HB3 H 3.135 0.000 2 258 790 40 PHE N N 120.127 0.055 1 259 791 41 LYS H H 8.058 0.006 1 260 791 41 LYS HA H 4.240 0.002 1 261 791 41 LYS HB2 H 1.678 0.010 1 262 791 41 LYS HB3 H 1.687 0.000 1 263 791 41 LYS HG2 H 1.336 0.000 1 264 791 41 LYS HG3 H 1.336 0.000 1 265 791 41 LYS N N 122.221 0.052 1 266 792 42 ASN H H 8.212 0.006 1 267 792 42 ASN HA H 4.881 0.000 1 268 792 42 ASN HB2 H 2.722 0.003 2 269 792 42 ASN HB3 H 2.865 0.002 2 270 792 42 ASN HD21 H 7.051 0.009 1 271 792 42 ASN HD22 H 7.695 0.008 1 272 792 42 ASN N N 120.770 0.046 1 273 792 42 ASN ND2 N 113.150 0.052 1 274 793 43 PRO HA H 4.403 0.000 1 275 793 43 PRO HB2 H 1.969 0.000 1 276 793 43 PRO HB3 H 1.969 0.000 1 277 793 43 PRO HD2 H 3.784 0.000 1 278 793 43 PRO HD3 H 3.784 0.000 1 279 793 43 PRO HG2 H 1.809 0.000 1 280 793 43 PRO HG3 H 1.809 0.000 1 281 794 44 ASN H H 8.367 0.008 1 282 794 44 ASN HA H 4.675 0.000 1 283 794 44 ASN HB2 H 2.706 0.016 2 284 794 44 ASN HB3 H 2.824 0.002 2 285 794 44 ASN HD21 H 6.951 0.021 1 286 794 44 ASN HD22 H 7.607 0.013 1 287 794 44 ASN N N 117.431 0.043 1 288 794 44 ASN ND2 N 113.337 0.090 1 289 795 45 TYR H H 7.939 0.011 1 290 795 45 TYR HA H 4.481 0.001 1 291 795 45 TYR HB2 H 3.030 0.001 2 292 795 45 TYR HB3 H 3.096 0.006 2 293 795 45 TYR N N 121.081 0.056 1 294 796 46 GLY H H 8.304 0.006 1 295 796 46 GLY HA2 H 3.850 0.000 1 296 796 46 GLY HA3 H 3.850 0.000 1 297 796 46 GLY N N 110.966 0.052 1 298 797 47 ARG H H 7.987 0.009 1 299 797 47 ARG HA H 4.330 0.000 1 300 797 47 ARG HB2 H 1.785 0.000 2 301 797 47 ARG HB3 H 1.844 0.000 2 302 797 47 ARG HD2 H 3.219 0.000 1 303 797 47 ARG HD3 H 3.219 0.000 1 304 797 47 ARG HG2 H 1.634 0.000 1 305 797 47 ARG HG3 H 1.634 0.000 1 306 797 47 ARG N N 120.739 0.064 1 307 798 48 LYS H H 8.368 0.007 1 308 798 48 LYS HA H 4.325 0.000 1 309 798 48 LYS HB2 H 1.776 0.000 2 310 798 48 LYS HB3 H 1.852 0.009 2 311 798 48 LYS HG2 H 1.453 0.000 1 312 798 48 LYS HG3 H 1.453 0.000 1 313 798 48 LYS N N 123.087 0.050 1 314 799 49 ALA H H 8.317 0.008 1 315 799 49 ALA HA H 4.322 0.006 1 316 799 49 ALA HB H 1.409 0.000 1 317 799 49 ALA N N 125.557 0.056 1 318 800 50 GLY H H 8.363 0.008 1 319 800 50 GLY HA2 H 3.973 0.001 1 320 800 50 GLY HA3 H 3.973 0.001 1 321 800 50 GLY N N 108.324 0.049 1 322 801 51 LEU H H 8.198 0.007 1 323 801 51 LEU HA H 4.360 0.008 1 324 801 51 LEU HB2 H 1.656 0.009 1 325 801 51 LEU HB3 H 1.656 0.009 1 326 801 51 LEU HD1 H 0.914 0.000 1 327 801 51 LEU HD2 H 0.914 0.000 1 328 801 51 LEU HG H 1.435 0.000 1 329 801 51 LEU N N 122.049 0.039 1 330 802 52 GLY H H 8.602 0.008 1 331 802 52 GLY HA2 H 4.022 0.012 1 332 802 52 GLY HA3 H 4.022 0.012 1 333 802 52 GLY N N 110.231 0.052 1 334 803 53 SER H H 8.196 0.017 1 335 803 53 SER HA H 4.400 0.001 1 336 803 53 SER HB2 H 3.870 0.000 1 337 803 53 SER HB3 H 3.881 0.012 1 338 803 53 SER N N 115.662 0.059 1 339 804 54 GLU H H 8.525 0.008 1 340 804 54 GLU HA H 4.235 0.005 1 341 804 54 GLU HB2 H 1.917 0.000 1 342 804 54 GLU HB3 H 1.917 0.000 1 343 804 54 GLU HG2 H 2.169 0.000 1 344 804 54 GLU HG3 H 2.169 0.000 1 345 804 54 GLU N N 122.650 0.043 1 346 805 55 HIS H H 8.423 0.007 1 347 805 55 HIS HA H 4.669 0.000 1 348 805 55 HIS HB2 H 3.078 0.000 2 349 805 55 HIS HB3 H 3.201 0.000 2 350 805 55 HIS N N 119.238 0.044 1 351 806 56 HIS H H 8.383 0.009 1 352 806 56 HIS HA H 4.484 0.000 1 353 806 56 HIS HB2 H 3.176 0.000 2 354 806 56 HIS HB3 H 3.277 0.000 2 355 806 56 HIS N N 125.759 0.042 1 stop_ save_ save_pH_6.1_shifts _Saveframe_category assigned_chemical_shifts _Details 'These are assignments at physiological pH, transfered from the pH 5.0 assignments by acquiring HSQC spectra at various intermediate pH values and tracking the change in peak position.' loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $pH_6.1 stop_ _Sample_conditions_label $pH_6.1_conditions _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 1 753 3 LEU H H 8.380 0.000 1 2 753 3 LEU N N 125.084 0.000 1 3 754 4 LEU H H 8.270 0.000 1 4 754 4 LEU N N 123.955 0.000 1 5 755 5 MET H H 8.274 0.000 1 6 755 5 MET N N 121.970 0.000 1 7 756 6 ILE H H 8.133 0.000 1 8 756 6 ILE N N 123.160 0.000 1 9 757 7 ILE H H 8.190 0.000 1 10 757 7 ILE N N 125.449 0.000 1 11 758 8 HIS H H 8.521 0.000 1 12 758 8 HIS N N 123.735 0.000 1 13 759 9 ASP H H 8.340 0.000 1 14 759 9 ASP N N 122.017 0.000 1 15 760 10 ARG H H 8.458 0.000 1 16 760 10 ARG N N 122.394 0.000 1 17 761 11 ARG H H 8.418 0.000 1 18 761 11 ARG N N 121.753 0.000 1 19 762 12 GLU H H 8.350 0.000 1 20 762 12 GLU N N 120.915 0.000 1 21 763 13 PHE H H 8.099 0.000 1 22 763 13 PHE N N 120.317 0.000 1 23 764 14 ALA H H 8.130 0.000 1 24 764 14 ALA N N 124.302 0.000 1 25 765 15 LYS H H 8.020 0.000 1 26 765 15 LYS N N 119.768 0.000 1 27 766 16 PHE H H 8.062 0.000 1 28 766 16 PHE N N 120.112 0.000 1 29 767 17 GLU H H 8.197 0.000 1 30 767 17 GLU N N 122.023 0.000 1 31 768 18 LYS H H 8.178 0.000 1 32 768 18 LYS N N 121.633 0.000 1 33 769 19 GLU H H 8.364 0.000 1 34 769 19 GLU N N 120.547 0.000 1 35 770 20 LYS H H 8.103 0.000 1 36 770 20 LYS N N 121.073 0.000 1 37 771 21 MET H H 8.164 0.000 1 38 771 21 MET N N 120.323 0.000 1 39 772 22 ASN H H 8.285 0.000 1 40 772 22 ASN HD21 H 7.580 0.000 2 41 772 22 ASN HD22 H 6.893 0.000 2 42 772 22 ASN N N 119.499 0.000 1 43 772 22 ASN ND2 N 112.905 0.001 1 44 773 23 ALA H H 8.116 0.000 1 45 773 23 ALA N N 124.262 0.000 1 46 774 24 LYS H H 8.097 0.000 1 47 774 24 LYS N N 119.678 0.000 1 48 775 25 TRP H H 7.954 0.000 1 49 775 25 TRP HE1 H 10.131 0.000 1 50 775 25 TRP N N 121.261 0.000 1 51 775 25 TRP NE1 N 129.479 0.000 1 52 776 26 ASP H H 8.215 0.000 1 53 776 26 ASP N N 121.691 0.000 1 54 777 27 THR H H 7.977 0.000 1 55 777 27 THR N N 113.784 0.000 1 56 778 28 GLN H H 8.325 0.000 1 57 778 28 GLN HE21 H 7.561 0.000 2 58 778 28 GLN HE22 H 6.801 0.000 2 59 778 28 GLN N N 121.792 0.000 1 60 778 28 GLN NE2 N 112.708 0.004 1 61 779 29 GLU H H 8.320 0.000 1 62 779 29 GLU N N 121.308 0.000 1 63 780 30 ASN H H 8.384 0.000 1 64 780 30 ASN HD21 H 7.641 0.000 2 65 780 30 ASN HD22 H 6.894 0.000 2 66 780 30 ASN N N 120.818 0.000 1 67 780 30 ASN ND2 N 113.281 0.002 1 68 782 32 ILE H H 8.011 0.000 1 69 782 32 ILE N N 119.405 0.000 1 70 783 33 TYR H H 7.960 0.000 1 71 783 33 TYR N N 123.116 0.000 1 72 784 34 LYS H H 7.972 0.000 1 73 784 34 LYS N N 123.544 0.000 1 74 785 35 SER H H 8.222 0.000 1 75 785 35 SER N N 118.638 0.000 1 76 787 37 ILE H H 8.060 0.000 1 77 787 37 ILE N N 120.087 0.000 1 78 788 38 ASN H H 8.347 0.000 1 79 788 38 ASN HD21 H 7.577 0.000 2 80 788 38 ASN HD22 H 6.895 0.000 2 81 788 38 ASN N N 121.962 0.000 1 82 788 38 ASN ND2 N 112.870 0.003 1 83 789 39 ASN H H 8.259 0.000 1 84 789 39 ASN HD21 H 7.477 0.000 2 85 789 39 ASN HD22 H 6.821 0.000 2 86 789 39 ASN N N 119.668 0.000 1 87 789 39 ASN ND2 N 112.447 0.000 1 88 790 40 PHE H H 8.065 0.000 1 89 790 40 PHE N N 120.145 0.000 1 90 791 41 LYS H H 8.045 0.000 1 91 791 41 LYS N N 122.070 0.000 1 92 792 42 ASN H H 8.209 0.000 1 93 792 42 ASN HD21 H 7.682 0.000 2 94 792 42 ASN HD22 H 7.039 0.000 2 95 792 42 ASN N N 120.701 0.000 1 96 792 42 ASN ND2 N 113.227 0.001 1 97 794 44 ASN H H 8.357 0.000 1 98 794 44 ASN HD21 H 7.591 0.000 2 99 794 44 ASN HD22 H 6.950 0.000 2 100 794 44 ASN N N 117.358 0.000 1 101 794 44 ASN ND2 N 113.414 0.002 1 102 795 45 TYR H H 7.922 0.000 1 103 795 45 TYR N N 120.898 0.000 1 104 796 46 GLY H H 8.290 0.000 1 105 796 46 GLY N N 110.817 0.000 1 106 797 47 ARG H H 7.987 0.000 1 107 797 47 ARG N N 120.711 0.000 1 108 798 48 LYS H H 8.359 0.000 1 109 798 48 LYS N N 122.905 0.000 1 110 799 49 ALA H H 8.293 0.000 1 111 799 49 ALA N N 125.359 0.000 1 112 800 50 GLY H H 8.348 0.000 1 113 800 50 GLY N N 108.338 0.000 1 114 801 51 LEU H H 8.168 0.000 1 115 801 51 LEU N N 121.896 0.000 1 116 802 52 GLY H H 8.589 0.000 1 117 802 52 GLY N N 110.248 0.000 1 118 803 53 SER H H 8.193 0.000 1 119 803 53 SER N N 115.609 0.000 1 120 804 54 GLU H H 8.572 0.000 1 121 804 54 GLU N N 122.555 0.000 1 122 806 56 HIS H H 8.241 0.000 1 123 806 56 HIS N N 125.493 0.000 1 stop_ save_