data_16639 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a complex between domain V of beta2-glycoprotein I and the fourth ligand-binding module from LDLR determined with Haddock. ; _BMRB_accession_number 16639 _BMRB_flat_file_name bmr16639.str _Entry_type original _Submission_date 2009-12-18 _Accession_date 2009-12-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beglova Natalia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "15N chemical shifts" 104 "T1 relaxation values" 95 "T2 relaxation values" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit entity/assembly name' 2010-05-05 original author 'original release' stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mode of interaction between beta2GPI and lipoprotein receptors suggests mutually exclusive binding of beta2GPI to the receptors and anionic phospholipids. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20223219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Chang-Jin . . 2 'De Biasio' Alfredo . . 3 Beglova Natalia . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_name_full 'Structure (Cambridge, MA, United States)' _Journal_volume 18 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 366 _Page_last 376 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'V of beta2-glycoprotein I and ligand-binding module complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label beta2GPI $entity_1 LDLR $entity_2 'Calcium ion' $CA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta2GPI _Molecular_mass 9366.987 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSCKLPVKKATVVYQGERVK IQEKFKNGMLHGDKVSFFCK NKEKKCSYTEDAQCIDGTIE VPKCFKEHSSLAFWKTDASD VKPCA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 CYS 4 2 LYS 5 3 LEU 6 4 PRO 7 5 VAL 8 6 LYS 9 7 LYS 10 8 ALA 11 9 THR 12 10 VAL 13 11 VAL 14 12 TYR 15 13 GLN 16 14 GLY 17 15 GLU 18 16 ARG 19 17 VAL 20 18 LYS 21 19 ILE 22 20 GLN 23 21 GLU 24 22 LYS 25 23 PHE 26 24 LYS 27 25 ASN 28 26 GLY 29 27 MET 30 28 LEU 31 29 HIS 32 30 GLY 33 31 ASP 34 32 LYS 35 33 VAL 36 34 SER 37 35 PHE 38 36 PHE 39 37 CYS 40 38 LYS 41 39 ASN 42 40 LYS 43 41 GLU 44 42 LYS 45 43 LYS 46 44 CYS 47 45 SER 48 46 TYR 49 47 THR 50 48 GLU 51 49 ASP 52 50 ALA 53 51 GLN 54 52 CYS 55 53 ILE 56 54 ASP 57 55 GLY 58 56 THR 59 57 ILE 60 58 GLU 61 59 VAL 62 60 PRO 63 61 LYS 64 62 CYS 65 63 PHE 66 64 LYS 67 65 GLU 68 66 HIS 69 67 SER 70 68 SER 71 69 LEU 72 70 ALA 73 71 PHE 74 72 TRP 75 73 LYS 76 74 THR 77 75 ASP 78 76 ALA 79 77 SER 80 78 ASP 81 79 VAL 82 80 LYS 83 81 PRO 84 82 CYS 85 83 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P02749 'Beta-2-glycoprotein 1' . . . . . stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LDLR _Molecular_mass 4181.480 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 40 _Mol_residue_sequence ; TCGPASFQCNSSTCIPQLWA CDNDPDCEDGSDEWPQRCRG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 THR 2 1 CYS 3 2 GLY 4 3 PRO 5 4 ALA 6 5 SER 7 6 PHE 8 7 GLN 9 8 CYS 10 9 ASN 11 10 SER 12 11 SER 13 12 THR 14 13 CYS 15 14 ILE 16 15 PRO 17 16 GLN 18 17 LEU 19 18 TRP 20 19 ALA 21 20 CYS 22 21 ASP 23 22 ASN 24 23 ASP 25 24 PRO 26 25 ASP 27 26 CYS 28 27 GLU 29 28 ASP 30 29 GLY 31 30 SER 32 31 ASP 33 32 GLU 34 33 TRP 35 34 PRO 36 35 GLN 37 36 ARG 38 37 CYS 39 38 ARG 40 39 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P01130 LDLR . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 _Vector_name $entity_1 'recombinant technology' . Escherichia coli . 'pET 15' $entity_2 'recombinant technology' . Escherichia coli . pMM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10 mM CaCl, 10 mM bis-Tris pH 7.06 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 600 uM '[U-100% 13C; U-100% 15N]' $entity_2 1 mM '[U-100% 13C; U-100% 15N]' CaCl2 10 mM 'natural abundance' bis-Tris 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 10 mM bis-tris, 10 mM CaCl2 pH 7.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-100% 15N]' $entity_2 100 uM '[U-100% 15N]' CaCl2 10 mM 'natural abundance' bis-Tris 10 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 10 mM bis-tris, 10 mM CaCl2 pH 7.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 515 uM '[U-100% 15N]' $entity_2 300 uM '[U-100% 15N]' CaCl2 10 mM 'natural abundance' bis-Tris 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Saveframe_category software _Name GIFA _Version 4.3 loop_ _Vendor _Address _Electronic_address Delsuc . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.0 loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xcrvfit _Saveframe_category software _Name xcrvfit _Version 4.0.12 loop_ _Vendor _Address _Electronic_address 'Robert Boyko, Brian Sykes' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _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 $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 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' 25 . mM pH 7.0 . 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name beta2GPI _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 1 3 CYS H H 9.03 . 1 2 1 3 CYS N N 115.8 . 1 3 2 4 LYS H H 8.53 . 1 4 2 4 LYS N N 123.73 . 1 5 3 5 LEU H H 8.66 . 1 6 3 5 LEU N N 123 . 1 7 5 7 VAL H H 6.84 . 1 8 5 7 VAL N N 112.18 . 1 9 6 8 LYS H H 8.66 . 1 10 6 8 LYS N N 120.22 . 1 11 7 9 LYS H H 7.5 . 1 12 7 9 LYS N N 115.09 . 1 13 8 10 ALA H H 8.24 . 1 14 8 10 ALA N N 121.81 . 1 15 9 11 THR H H 8.83 . 1 16 9 11 THR N N 121.04 . 1 17 10 12 VAL H H 9.21 . 1 18 10 12 VAL N N 117.74 . 1 19 11 13 VAL H H 8.65 . 1 20 11 13 VAL N N 118.52 . 1 21 12 14 TYR H H 9.51 . 1 22 12 14 TYR N N 127.22 . 1 23 13 15 GLN H H 9.41 . 1 24 13 15 GLN N N 127.14 . 1 25 14 16 GLY H H 8.29 . 1 26 14 16 GLY N N 102.33 . 1 27 15 17 GLU H H 7.77 . 1 28 15 17 GLU N N 120.51 . 1 29 16 18 ARG H H 8.77 . 1 30 16 18 ARG N N 123.14 . 1 31 17 19 VAL H H 9.47 . 1 32 17 19 VAL N N 118.59 . 1 33 18 20 LYS H H 8.77 . 1 34 18 20 LYS N N 120.48 . 1 35 19 21 ILE H H 9.29 . 1 36 19 21 ILE N N 128.97 . 1 37 20 22 GLN H H 9.77 . 1 38 20 22 GLN N N 118.69 . 1 39 21 23 GLU H H 7.3 . 1 40 21 23 GLU N N 118.69 . 1 41 22 24 LYS H H 7.77 . 1 42 22 24 LYS N N 118.64 . 1 43 23 25 PHE H H 7.68 . 1 44 23 25 PHE N N 114.83 . 1 45 24 26 LYS H H 7.05 . 1 46 24 26 LYS N N 119.94 . 1 47 26 28 GLY H H 7.81 . 1 48 26 28 GLY N N 107.96 . 1 49 27 29 MET H H 8.48 . 1 50 27 29 MET N N 116.65 . 1 51 28 30 LEU H H 9.13 . 1 52 28 30 LEU N N 123.02 . 1 53 29 31 HIS H H 8.43 . 1 54 29 31 HIS N N 120.72 . 1 55 31 33 ASP H H 8.36 . 1 56 31 33 ASP N N 123.16 . 1 57 32 34 LYS H H 8.54 . 1 58 32 34 LYS N N 122.69 . 1 59 33 35 VAL H H 8.64 . 1 60 33 35 VAL N N 114.8 . 1 61 34 36 SER H H 8.69 . 1 62 34 36 SER N N 114.53 . 1 63 35 37 PHE H H 8.83 . 1 64 35 37 PHE N N 122.62 . 1 65 36 38 PHE H H 9.78 . 1 66 36 38 PHE N N 117.55 . 1 67 37 39 CYS H H 9.11 . 1 68 37 39 CYS N N 119.59 . 1 69 38 40 LYS H H 8.79 . 1 70 38 40 LYS N N 119.37 . 1 71 39 41 ASN H H 9.5 . 1 72 39 41 ASN N N 124.49 . 1 73 40 42 LYS H H 9.04 . 1 74 40 42 LYS N N 126.07 . 1 75 41 43 GLU H H 8.45 . 1 76 41 43 GLU N N 118.89 . 1 77 42 44 LYS H H 7.78 . 1 78 42 44 LYS N N 115.59 . 1 79 43 45 LYS H H 7.93 . 1 80 43 45 LYS N N 117.69 . 1 81 44 46 CYS H H 7.97 . 1 82 44 46 CYS N N 112.39 . 1 83 45 47 SER H H 9.5 . 1 84 45 47 SER N N 117.53 . 1 85 46 48 TYR H H 8.98 . 1 86 46 48 TYR N N 120.15 . 1 87 47 49 THR H H 8.22 . 1 88 47 49 THR N N 107.75 . 1 89 48 50 GLU H H 8.62 . 1 90 48 50 GLU N N 119.7 . 1 91 49 51 ASP H H 8.67 . 1 92 49 51 ASP N N 123.97 . 1 93 50 52 ALA H H 9.24 . 1 94 50 52 ALA N N 122.05 . 1 95 51 53 GLN H H 8.65 . 1 96 51 53 GLN N N 119.97 . 1 97 52 54 CYS H H 8.53 . 1 98 52 54 CYS N N 122.5 . 1 99 53 55 ILE H H 8.91 . 1 100 53 55 ILE N N 132.07 . 1 101 55 57 GLY H H 7.38 . 1 102 55 57 GLY N N 102.94 . 1 103 56 58 THR H H 8.07 . 1 104 56 58 THR N N 118.59 . 1 105 57 59 ILE H H 8.48 . 1 106 57 59 ILE N N 124.65 . 1 107 58 60 GLU H H 8.44 . 1 108 58 60 GLU N N 127.88 . 1 109 59 61 VAL H H 8.4 . 1 110 59 61 VAL N N 125.96 . 1 111 61 63 LYS H H 8.87 . 1 112 61 63 LYS N N 125.48 . 1 113 62 64 CYS H H 8.66 . 1 114 62 64 CYS N N 113.69 . 1 115 63 65 PHE H H 7.72 . 1 116 63 65 PHE N N 124.25 . 1 117 64 66 LYS H H 7.62 . 1 118 64 66 LYS N N 122.4 . 1 119 65 67 GLU H H 8 . 1 120 65 67 GLU N N 120.89 . 1 121 69 71 LEU H H 7.89 . 1 122 69 71 LEU N N 122.33 . 1 123 70 72 ALA H H 7.94 . 1 124 70 72 ALA N N 123.02 . 1 125 71 73 PHE H H 7.77 . 1 126 71 73 PHE N N 116.86 . 1 127 72 74 TRP H H 7.59 . 1 128 72 74 TRP N N 119.88 . 1 129 74 76 THR H H 7.74 . 1 130 74 76 THR N N 114.33 . 1 131 75 77 ASP H H 8.7 . 1 132 75 77 ASP N N 124.75 . 1 133 76 78 ALA H H 8.62 . 1 134 76 78 ALA N N 125.16 . 1 135 77 79 SER H H 8.2 . 1 136 77 79 SER N N 110.57 . 1 137 78 80 ASP H H 7.92 . 1 138 78 80 ASP N N 121.27 . 1 139 79 81 VAL H H 7.23 . 1 140 79 81 VAL N N 119.85 . 1 141 80 82 LYS H H 8.61 . 1 142 80 82 LYS N N 129.13 . 1 143 82 84 CYS H H 9.95 . 1 144 82 84 CYS N N 122.4 . 1 145 83 85 ALA H H 8.25 . 1 146 83 85 ALA N N 130.84 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LDLR _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 5 6 SER H H 7.75 . 1 2 5 6 SER N N 114.34 . 1 3 6 7 PHE H H 9.56 . 1 4 6 7 PHE N N 125.9 . 1 5 7 8 GLN H H 8.14 . 1 6 7 8 GLN N N 127.9 . 1 7 8 9 CYS H H 9.08 . 1 8 8 9 CYS N N 128.09 . 1 9 9 10 ASN H H 9.66 . 1 10 9 10 ASN N N 127.1 . 1 11 10 11 SER H H 7.9 . 1 12 10 11 SER N N 113 . 1 13 11 12 SER H H 7.96 . 1 14 11 12 SER N N 114.54 . 1 15 12 13 THR H H 7.42 . 1 16 12 13 THR N N 117.92 . 1 17 13 14 CYS H H 8.62 . 1 18 13 14 CYS N N 121.4 . 1 19 14 15 ILE H H 8.99 . 1 20 14 15 ILE N N 117.84 . 1 21 16 17 GLN H H 8.34 . 1 22 16 17 GLN N N 124.67 . 1 23 17 18 LEU H H 8.03 . 1 24 17 18 LEU N N 117.1 . 1 25 18 19 TRP H H 7.71 . 1 26 18 19 TRP N N 116.62 . 1 27 19 20 ALA H H 8 . 1 28 19 20 ALA N N 127.45 . 1 29 20 21 CYS H H 8.93 . 1 30 20 21 CYS N N 121.13 . 1 31 21 22 ASP H H 9.8 . 1 32 21 22 ASP N N 123.01 . 1 33 22 23 ASN H H 9.49 . 1 34 22 23 ASN N N 115.18 . 1 35 23 24 ASP H H 7.29 . 1 36 23 24 ASP N N 118.06 . 1 37 25 26 ASP H H 10.39 . 1 38 25 26 ASP N N 128.88 . 1 39 26 27 CYS H H 8.59 . 1 40 26 27 CYS N N 119.98 . 1 41 28 29 ASP H H 7.81 . 1 42 28 29 ASP N N 115.08 . 1 43 29 30 GLY H H 7.88 . 1 44 29 30 GLY N N 106 . 1 45 30 31 SER H H 8.19 . 1 46 30 31 SER N N 116.01 . 1 47 31 32 ASP H H 8.97 . 1 48 31 32 ASP N N 115.3 . 1 49 32 33 GLU H H 7.54 . 1 50 32 33 GLU N N 113.26 . 1 51 33 34 TRP H H 7.2 . 1 52 33 34 TRP N N 123.8 . 1 53 35 36 GLN H H 9.13 . 1 54 35 36 GLN N N 114.2 . 1 55 36 37 ARG H H 7.76 . 1 56 36 37 ARG N N 116.14 . 1 57 37 38 CYS H H 7.67 . 1 58 37 38 CYS N N 117.47 . 1 59 38 39 ARG H H 8.31 . 1 60 38 39 ARG N N 121.11 . 1 61 39 40 GLY H H 8.05 . 1 62 39 40 GLY N N 115.86 . 1 stop_ save_ save_heteronuclear_R1_list_1 _Saveframe_category T1_relaxation _Details 'sample concentration 300 uM' loop_ _Software_label $xcrvfit stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type NzHz _T1_value_units s-1 _Mol_system_component_name beta2GPI _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 CYS N 3 0.23 2 4 LYS N 3.7 0.44 3 5 LEU N 2.6 0.11 4 7 VAL N 2.61 0.18 5 8 LYS N 2.62 0.08 6 9 LYS N 3.37 0.25 7 10 ALA N 2.58 0.08 8 11 THR N 3.05 0.27 9 12 VAL N 2.63 0.12 10 13 VAL N 2.8 0.1 11 14 TYR N 2.59 0.11 12 15 GLN N 3.87 0.27 13 16 GLY N 2.98 0.14 14 17 GLU N 2.7 0.1 15 18 ARG N 2.57 0.08 16 19 VAL N 2.56 0.13 17 20 LYS N 2.7 0.11 18 21 ILE N 2.58 0.15 19 22 GLN N 2.74 0.09 20 23 GLU N 2.64 0.16 21 24 LYS N 2.53 0.12 22 25 PHE N 2.41 0.12 23 26 LYS N 3.52 0.27 24 28 GLY N 3.31 0.22 25 29 MET N 2.79 0.15 26 30 LEU N 2.43 0.13 27 31 HIS N 2.8 0.21 28 33 ASP N 3.13 0.16 29 34 LYS N 2.6 0.12 30 35 VAL N 2.8 0.06 31 36 SER N 2.42 0.15 32 37 PHE N 2.82 0.09 33 38 PHE N 3 0.16 34 39 CYS N 2.98 0.14 35 40 LYS N 2.86 0.12 36 41 ASN N 3.01 0.11 37 43 GLU N 3.3 0.25 38 44 LYS N 2.95 0.14 39 45 LYS N 3.54 0.38 40 46 CYS N 2.84 0.12 41 47 SER N 2.6 0.15 42 48 TYR N 2.92 0.09 43 49 THR N 2.98 0.16 44 50 GLU N 2.56 0.12 45 51 ASP N 2.37 0.06 46 52 ALA N 2.45 0.14 47 53 GLN N 2.63 0.12 48 54 CYS N 2.6 0.11 49 55 ILE N 2.64 0.13 50 58 THR N 2.83 0.13 51 59 ILE N 2.63 0.11 52 60 GLU N 2.73 0.14 53 61 VAL N 2.53 0.12 54 63 LYS N 3.39 0.21 55 64 CYS N 3.77 0.38 56 65 PHE N 2.84 0.1 57 66 LYS N 2.8 0.06 58 67 GLU N 4.09 0.42 59 79 SER N 3.86 0.34 60 80 ASP N 3.7 0.41 61 81 VAL N 2.9 0.06 62 82 LYS N 3.21 0.24 63 84 CYS N 2.71 0.08 64 85 ALA N 2.96 0.15 65 6 SER N 3.25 0.28 66 7 PHE N 2.78 0.16 67 8 GLN N 3.07 0.22 68 9 CYS N 3.12 0.21 69 10 ASN N 3.49 0.31 70 11 SER N 4.88 0.53 71 12 SER N 4.42 0.39 72 13 THR N 3.6 0.31 73 14 CYS N 3.16 0.24 74 15 ILE N 2.84 0.16 75 17 GLN N 3.04 0.2 76 18 LEU N 3.34 0.26 77 19 TRP N 3.07 0.2 78 20 ALA N 2.94 0.17 79 21 CYS N 2.94 0.17 80 22 ASP N 2.98 0.16 81 23 ASN N 2.79 0.13 82 24 ASP N 2.67 0.17 83 26 ASP N 2.86 0.18 84 27 CYS N 3 0.21 85 29 ASP N 4.78 0.51 86 30 GLY N 3.19 0.2 87 31 SER N 3.56 0.27 88 32 ASP N 3.13 0.18 89 33 GLU N 3 0.2 90 34 TRP N 2.91 0.19 91 36 GLN N 4.72 0.52 92 37 ARG N 3.3 0.25 93 38 CYS N 2.77 0.21 94 39 ARG N 2.93 0.34 95 40 GLY N 1.54 0.19 stop_ save_ save_heteronuclear_R2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $xcrvfit stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type NzHz _T2_value_units s-1 _Mol_system_component_name beta2GPI _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 CYS N 13.18 0.92 . . 2 4 LYS N 8.53 0.34 . . 3 5 LEU N 11.27 0.37 . . 4 7 VAL N 11.98 0.53 . . 5 8 LYS N 7.79 0.12 . . 6 9 LYS N 11.82 0.72 . . 7 10 ALA N 8.1 0.25 . . 8 11 THR N 12.3 0.49 . . 9 12 VAL N 8.87 0.37 . . 10 13 VAL N 8.94 0.31 . . 11 14 TYR N 8.44 0.46 . . 12 15 GLN N 9.76 0.67 . . 13 16 GLY N 10.29 0.47 . . 14 17 GLU N 8.53 0.18 . . 15 18 ARG N 7.53 0.16 . . 16 19 VAL N 8.45 0.37 . . 17 20 LYS N 7.86 0.29 . . 18 21 ILE N 14.08 1.01 . . 19 22 GLN N 12.28 0.75 . . 20 23 GLU N 9.77 0.34 . . 21 24 LYS N 9.26 0.27 . . 22 25 PHE N 14.24 0.72 . . 23 26 LYS N 11.65 0.66 . . 24 28 GLY N 9.43 0.55 . . 25 29 MET N 7.66 0.41 . . 26 30 LEU N 8.04 0.57 . . 27 31 HIS N 14.39 0.67 . . 28 33 ASP N 20.41 0.6 . . 29 34 LYS N 10.21 0.37 . . 30 35 VAL N 9.62 0.29 . . 31 36 SER N 11.03 0.64 . . 32 37 PHE N 7.48 0.34 . . 33 38 PHE N 9.27 0.5 . . 34 39 CYS N 7.89 0.37 . . 35 40 LYS N 8.33 0.3 . . 36 41 ASN N 11.17 0.67 . . 37 43 GLU N 9.75 0.41 . . 38 44 LYS N 8.94 0.09 . . 39 45 LYS N 8.98 0.49 . . 40 46 CYS N 8.83 0.4 . . 41 47 SER N 8.08 0.31 . . 42 48 TYR N 8.88 0.22 . . 43 49 THR N 8.6 0.67 . . 44 50 GLU N 9.43 0.46 . . 45 51 ASP N 8.06 0.29 . . 46 52 ALA N 9.6 0.59 . . 47 53 GLN N 8.3 0.26 . . 48 54 CYS N 11.56 0.34 . . 49 55 ILE N 10.51 0.2 . . 50 58 THR N 8.69 0.2 . . 51 59 ILE N 8.37 0.18 . . 52 60 GLU N 7.42 0.24 . . 53 61 VAL N 8.11 0.17 . . 54 63 LYS N 9.39 0.36 . . 55 64 CYS N 10.47 0.88 . . 56 65 PHE N 9.88 0.24 . . 57 66 LYS N 12.34 0.65 . . 58 67 GLU N 13.79 0.82 . . 59 79 SER N 10.6 1.07 . . 60 80 ASP N 9.19 0.7 . . 61 81 VAL N 9.3 0.27 . . 62 82 LYS N 10.03 0.41 . . 63 84 CYS N 8.97 0.27 . . 64 85 ALA N 6.77 0.15 . . 65 6 SER N 5.08 0.24 . . 66 7 PHE N 5 0.14 . . 67 8 GLN N 5.28 0.19 . . 68 9 CYS N 5.86 0.12 . . 69 10 ASN N 10.36 0.42 . . 70 11 SER N 6.13 0.42 . . 71 12 SER N 5.51 0.32 . . 72 13 THR N 5.1 0.21 . . 73 14 CYS N 5.79 0.2 . . 74 15 ILE N 5.3 0.13 . . 75 17 GLN N 4.86 0.21 . . 76 18 LEU N 5.08 0.22 . . 77 19 TRP N 4.74 0.14 . . 78 20 ALA N 4.76 0.11 . . 79 21 CYS N 5.2 0.14 . . 80 22 ASP N 4.61 0.13 . . 81 23 ASN N 4.43 0.16 . . 82 24 ASP N 4.74 0.21 . . 83 26 ASP N 5.91 0.2 . . 84 27 CYS N 4.58 0.15 . . 85 29 ASP N 6.72 0.43 . . 86 30 GLY N 5.16 0.22 . . 87 31 SER N 4.85 0.24 . . 88 32 ASP N 6.28 0.23 . . 89 33 GLU N 5.46 0.17 . . 90 34 TRP N 5.08 0.16 . . 91 36 GLN N 11.16 0.51 . . 92 37 ARG N 4.89 0.18 . . 93 38 CYS N 3.91 0.15 . . 94 39 ARG N 4.04 0.2 . . 95 40 GLY N 2.39 0.16 . . stop_ save_