data_18868 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Interaction of Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products (RAGE) ; _BMRB_accession_number 18868 _BMRB_flat_file_name bmr18868.str _Entry_type original _Submission_date 2012-11-29 _Accession_date 2012-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Interaction of Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 "13C chemical shifts" 249 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-19 original author . stop_ _Original_release_date 2015-03-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interaction of the S100A6 mutant (C3S) with the V domain of the receptor for advanced glycation end products (RAGE)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23537648 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohan Sepuru K. . 2 Gupta Arun A. . 3 Yu Chin . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 434 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 328 _Page_last 333 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products (RAGE)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $entity_1 entity_1_2 $entity_1 entity_2_1 $entity_2 entity_2_2 $entity_2 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 entity_1 _Molecular_mass 20075.119 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MASPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 PRO 5 LEU 6 ASP 7 GLN 8 ALA 9 ILE 10 GLY 11 LEU 12 LEU 13 VAL 14 ALA 15 ILE 16 PHE 17 HIS 18 LYS 19 TYR 20 SER 21 GLY 22 ARG 23 GLU 24 GLY 25 ASP 26 LYS 27 HIS 28 THR 29 LEU 30 SER 31 LYS 32 LYS 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 ILE 39 GLN 40 LYS 41 GLU 42 LEU 43 THR 44 ILE 45 GLY 46 SER 47 LYS 48 LEU 49 GLN 50 ASP 51 ALA 52 GLU 53 ILE 54 ALA 55 ARG 56 LEU 57 MET 58 GLU 59 ASP 60 LEU 61 ASP 62 ARG 63 ASN 64 LYS 65 ASP 66 GLN 67 GLU 68 VAL 69 ASN 70 PHE 71 GLN 72 GLU 73 TYR 74 VAL 75 THR 76 PHE 77 LEU 78 GLY 79 ALA 80 LEU 81 ALA 82 LEU 83 ILE 84 TYR 85 ASN 86 GLU 87 ALA 88 LEU 89 LYS 90 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18854 Human_S100A6_C3S 100.00 90 100.00 100.00 1.86e-56 PDB 1K8U "Crystal Structure Of Calcium-Free (Or Apo) Human S100a6; Cys3met Mutant (Selenomethionine Derivative)" 100.00 90 97.78 97.78 1.47e-54 PDB 1K96 "Crystal Structure Of Calcium Bound Human S100a6" 100.00 90 98.89 98.89 6.66e-56 PDB 1K9K "Crystal Structure Of Calcium Bound Human S100a6" 100.00 90 98.89 98.89 6.66e-56 PDB 1K9P "Crystal Structure Of Calcium Free (or Apo) Human S100a6" 100.00 90 98.89 98.89 6.66e-56 PDB 2M1K "Interaction Of Human S100a6 (c3s) With V Domain Of Receptor For Advanced Glycation End Products (rage)" 100.00 90 100.00 100.00 1.86e-56 DBJ BAG35024 "unnamed protein product [Homo sapiens]" 100.00 90 97.78 97.78 8.91e-55 DBJ BAG74211 "S100 calcium binding protein A6 [synthetic construct]" 100.00 90 98.89 98.89 6.66e-56 GB AAA35886 "2A9 peptide [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 GB AAA51905 "calcyclin [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 GB AAA51906 "put. calcyclin; putative [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 GB AAH01431 "S100 calcium binding protein A6 [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 GB AAH09017 "S100A6 protein [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 REF NP_001248728 "protein S100-A6 [Macaca mulatta]" 100.00 90 98.89 98.89 6.66e-56 REF NP_055439 "protein S100-A6 [Homo sapiens]" 100.00 90 98.89 98.89 6.66e-56 REF XP_002760026 "PREDICTED: protein S100-A6 [Callithrix jacchus]" 100.00 90 97.78 98.89 2.19e-55 REF XP_002810202 "PREDICTED: protein S100-A6 [Pongo abelii]" 100.00 90 98.89 98.89 6.66e-56 REF XP_003259360 "PREDICTED: protein S100-A6 [Nomascus leucogenys]" 100.00 90 98.89 98.89 6.66e-56 SP P06703 "RecName: Full=Protein S100-A6; AltName: Full=Calcyclin; AltName: Full=Growth factor-inducible protein 2A9; AltName: Full=MLN 4;" 100.00 90 98.89 98.89 6.66e-56 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11217.104 _Mol_thiol_state . _Details . _Residue_count 101 _Mol_residue_sequence ; AMAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI P ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ALA 4 GLN 5 ASN 6 ILE 7 THR 8 ALA 9 ARG 10 ILE 11 GLY 12 GLU 13 PRO 14 LEU 15 VAL 16 LEU 17 LYS 18 CYS 19 LYS 20 GLY 21 ALA 22 PRO 23 LYS 24 LYS 25 PRO 26 PRO 27 GLN 28 ARG 29 LEU 30 GLU 31 TRP 32 LYS 33 LEU 34 ASN 35 THR 36 GLY 37 ARG 38 THR 39 GLU 40 ALA 41 TRP 42 LYS 43 VAL 44 LEU 45 SER 46 PRO 47 GLN 48 GLY 49 GLY 50 GLY 51 PRO 52 TRP 53 ASP 54 SER 55 VAL 56 ALA 57 ARG 58 VAL 59 LEU 60 PRO 61 ASN 62 GLY 63 SER 64 LEU 65 PHE 66 LEU 67 PRO 68 ALA 69 VAL 70 GLY 71 ILE 72 GLN 73 ASP 74 GLU 75 GLY 76 ILE 77 PHE 78 ARG 79 CYS 80 GLN 81 ALA 82 MET 83 ASN 84 ARG 85 ASN 86 GLY 87 LYS 88 GLU 89 THR 90 LYS 91 SER 92 ASN 93 TYR 94 ARG 95 VAL 96 ARG 97 VAL 98 TYR 99 GLN 100 ILE 101 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 'BL21 (DE3)' pET(20b)+ $entity_2 'recombinant technology' . Escherichia coli 'BL21 codon(DE3)' pET(15b)+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'Calcium chloride' 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.3 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0 . M 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.00 TSP C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TSP N 15 'methyl protons' ppm 0.00 na indirect . . . 0.10132911 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _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 1 MET C C 177.165 0.20 1 2 1 1 MET CB C 33.800 0.20 1 3 2 2 ALA H H 8.241 0.02 1 4 2 2 ALA CA C 57.300 0.20 1 5 2 2 ALA N N 112.780 0.20 1 6 3 3 SER H H 7.854 0.02 1 7 3 3 SER N N 118.552 0.20 1 8 4 4 PRO C C 180.814 0.20 1 9 4 4 PRO CA C 66.500 0.20 1 10 5 5 LEU H H 9.386 0.02 1 11 5 5 LEU C C 179.272 0.20 1 12 5 5 LEU CA C 58.600 0.20 1 13 5 5 LEU N N 119.501 0.20 1 14 6 6 ASP H H 7.912 0.02 1 15 6 6 ASP C C 182.313 0.20 1 16 6 6 ASP CA C 58.000 0.20 1 17 6 6 ASP N N 119.191 0.20 1 18 7 7 GLN H H 8.065 0.02 1 19 7 7 GLN C C 179.998 0.20 1 20 7 7 GLN CA C 58.900 0.20 1 21 7 7 GLN N N 117.979 0.20 1 22 8 8 ALA H H 8.159 0.02 1 23 8 8 ALA CA C 55.500 0.20 1 24 8 8 ALA N N 124.008 0.20 1 25 9 9 ILE C C 179.258 0.20 1 26 9 9 ILE CA C 64.900 0.20 1 27 10 10 GLY H H 8.062 0.02 1 28 10 10 GLY C C 177.984 0.20 1 29 10 10 GLY CA C 47.300 0.20 1 30 10 10 GLY N N 105.447 0.20 1 31 11 11 LEU H H 8.067 0.02 1 32 11 11 LEU C C 178.346 0.20 1 33 11 11 LEU CA C 58.000 0.20 1 34 11 11 LEU N N 124.755 0.20 1 35 12 12 LEU H H 7.997 0.02 1 36 12 12 LEU C C 182.560 0.20 1 37 12 12 LEU CA C 59.000 0.20 1 38 12 12 LEU N N 121.609 0.20 1 39 13 13 VAL H H 8.087 0.02 1 40 13 13 VAL C C 178.016 0.20 1 41 13 13 VAL CA C 67.100 0.20 1 42 13 13 VAL N N 119.951 0.20 1 43 14 14 ALA H H 8.363 0.02 1 44 14 14 ALA C C 175.380 0.20 1 45 14 14 ALA CA C 55.600 0.20 1 46 14 14 ALA N N 122.867 0.20 1 47 15 15 ILE H H 8.787 0.02 1 48 15 15 ILE C C 178.058 0.20 1 49 15 15 ILE CA C 64.800 0.20 1 50 15 15 ILE N N 118.496 0.20 1 51 16 16 PHE H H 7.171 0.02 1 52 16 16 PHE N N 119.259 0.20 1 53 17 17 HIS C C 178.660 0.20 1 54 17 17 HIS CA C 54.800 0.20 1 55 17 17 HIS CB C 30.000 0.20 1 56 18 18 LYS H H 8.880 0.02 1 57 18 18 LYS C C 180.221 0.20 1 58 18 18 LYS CA C 58.800 0.20 1 59 18 18 LYS CB C 40.200 0.20 1 60 18 18 LYS CE C 42.100 0.20 1 61 18 18 LYS N N 122.924 0.20 1 62 19 19 TYR H H 8.879 0.02 1 63 19 19 TYR C C 178.435 0.20 1 64 19 19 TYR CA C 55.300 0.20 1 65 19 19 TYR N N 120.227 0.20 1 66 20 20 SER H H 7.557 0.02 1 67 20 20 SER C C 178.376 0.20 1 68 20 20 SER CA C 56.900 0.20 1 69 20 20 SER CB C 61.700 0.20 1 70 20 20 SER N N 119.760 0.20 1 71 21 21 GLY H H 7.696 0.02 1 72 21 21 GLY C C 174.862 0.20 1 73 21 21 GLY CA C 45.600 0.20 1 74 21 21 GLY N N 111.202 0.20 1 75 22 22 ARG H H 7.311 0.02 1 76 22 22 ARG C C 178.336 0.20 1 77 22 22 ARG CA C 59.500 0.20 1 78 22 22 ARG CB C 30.500 0.20 1 79 22 22 ARG CD C 43.300 0.20 1 80 22 22 ARG N N 122.200 0.20 1 81 23 23 GLU H H 9.488 0.02 1 82 23 23 GLU C C 177.129 0.20 1 83 23 23 GLU CA C 54.300 0.20 1 84 23 23 GLU CB C 33.200 0.20 1 85 23 23 GLU N N 115.984 0.20 1 86 24 24 GLY H H 9.048 0.02 1 87 24 24 GLY C C 174.499 0.20 1 88 24 24 GLY CA C 45.900 0.20 1 89 24 24 GLY N N 114.031 0.20 1 90 25 25 ASP H H 8.249 0.02 1 91 25 25 ASP C C 177.998 0.20 1 92 25 25 ASP CA C 55.000 0.20 1 93 25 25 ASP N N 125.634 0.20 1 94 26 26 LYS H H 9.043 0.02 1 95 26 26 LYS CA C 57.400 0.20 1 96 26 26 LYS CB C 37.800 0.20 1 97 26 26 LYS CE C 42.100 0.20 1 98 26 26 LYS N N 121.469 0.20 1 99 27 27 HIS H H 8.168 0.02 1 100 27 27 HIS C C 175.067 0.20 1 101 27 27 HIS CA C 55.300 0.20 1 102 27 27 HIS CB C 30.300 0.20 1 103 27 27 HIS N N 121.183 0.20 1 104 28 28 THR H H 7.248 0.02 1 105 28 28 THR C C 174.469 0.20 1 106 28 28 THR CA C 60.000 0.20 1 107 28 28 THR N N 106.447 0.20 1 108 29 29 LEU H H 9.421 0.02 1 109 29 29 LEU C C 180.751 0.20 1 110 29 29 LEU CA C 55.200 0.20 1 111 29 29 LEU CB C 41.800 0.20 1 112 29 29 LEU N N 125.037 0.20 1 113 30 30 SER H H 9.312 0.02 1 114 30 30 SER C C 177.946 0.20 1 115 30 30 SER CA C 57.900 0.20 1 116 30 30 SER N N 131.373 0.20 1 117 31 31 LYS H H 9.659 0.02 1 118 31 31 LYS CA C 55.400 0.20 1 119 31 31 LYS CE C 42.100 0.20 1 120 31 31 LYS N N 117.689 0.20 1 121 32 32 LYS C C 180.677 0.20 1 122 32 32 LYS CA C 59.800 0.20 1 123 32 32 LYS CE C 42.100 0.20 1 124 33 33 GLU H H 7.608 0.02 1 125 33 33 GLU C C 179.654 0.20 1 126 33 33 GLU CA C 59.300 0.20 1 127 33 33 GLU N N 120.336 0.20 1 128 34 34 LEU H H 7.659 0.02 1 129 34 34 LEU C C 179.420 0.20 1 130 34 34 LEU CA C 56.600 0.20 1 131 34 34 LEU N N 117.303 0.20 1 132 35 35 LYS H H 7.731 0.02 1 133 35 35 LYS CA C 60.700 0.20 1 134 35 35 LYS CB C 32.000 0.20 1 135 35 35 LYS CE C 42.100 0.20 1 136 35 35 LYS N N 116.520 0.20 1 137 36 36 GLU H H 7.871 0.02 1 138 36 36 GLU C C 177.868 0.20 1 139 36 36 GLU CA C 59.700 0.20 1 140 36 36 GLU CB C 29.300 0.20 1 141 36 36 GLU N N 118.365 0.20 1 142 37 37 LEU H H 7.513 0.02 1 143 37 37 LEU C C 176.731 0.20 1 144 37 37 LEU CA C 59.500 0.20 1 145 37 37 LEU CB C 42.700 0.20 1 146 37 37 LEU N N 121.068 0.20 1 147 38 38 ILE H H 8.206 0.02 1 148 38 38 ILE C C 178.658 0.20 1 149 38 38 ILE CA C 65.300 0.20 1 150 38 38 ILE N N 117.867 0.20 1 151 39 39 GLN H H 8.238 0.02 1 152 39 39 GLN C C 180.003 0.20 1 153 39 39 GLN CA C 59.500 0.20 1 154 39 39 GLN N N 114.147 0.20 1 155 40 40 LYS H H 8.298 0.02 1 156 40 40 LYS C C 180.483 0.20 1 157 40 40 LYS CA C 57.500 0.20 1 158 40 40 LYS CE C 42.100 0.20 1 159 40 40 LYS N N 115.051 0.20 1 160 41 41 GLU H H 8.328 0.02 1 161 41 41 GLU C C 178.252 0.20 1 162 41 41 GLU CA C 55.700 0.20 1 163 41 41 GLU N N 112.448 0.20 1 164 42 42 LEU H H 7.361 0.02 1 165 42 42 LEU C C 179.377 0.20 1 166 42 42 LEU CA C 53.300 0.20 1 167 42 42 LEU N N 118.693 0.20 1 168 43 43 THR H H 9.926 0.02 1 169 43 43 THR C C 180.403 0.20 1 170 43 43 THR CA C 67.300 0.20 1 171 43 43 THR N N 125.535 0.20 1 172 44 44 ILE H H 8.214 0.02 1 173 44 44 ILE C C 178.107 0.20 1 174 44 44 ILE CA C 62.400 0.20 1 175 44 44 ILE CB C 38.300 0.20 1 176 44 44 ILE N N 116.467 0.20 1 177 45 45 GLY H H 7.750 0.02 1 178 45 45 GLY C C 176.355 0.20 1 179 45 45 GLY CA C 47.400 0.20 1 180 45 45 GLY N N 108.241 0.20 1 181 46 46 SER H H 7.847 0.02 1 182 46 46 SER C C 176.007 0.20 1 183 46 46 SER CA C 60.100 0.20 1 184 46 46 SER N N 113.635 0.20 1 185 47 47 LYS H H 7.709 0.02 1 186 47 47 LYS C C 178.100 0.20 1 187 47 47 LYS CA C 56.000 0.20 1 188 47 47 LYS CB C 33.400 0.20 1 189 47 47 LYS CE C 42.100 0.20 1 190 47 47 LYS N N 119.437 0.20 1 191 48 48 LEU H H 7.139 0.02 1 192 48 48 LEU C C 178.009 0.20 1 193 48 48 LEU CA C 55.000 0.20 1 194 48 48 LEU N N 120.169 0.20 1 195 49 49 GLN H H 7.917 0.02 1 196 49 49 GLN C C 179.051 0.20 1 197 49 49 GLN CA C 58.100 0.20 1 198 49 49 GLN N N 121.739 0.20 1 199 50 50 ASP H H 7.597 0.02 1 200 50 50 ASP C C 178.335 0.20 1 201 50 50 ASP CA C 59.300 0.20 1 202 50 50 ASP N N 119.121 0.20 1 203 51 51 ALA H H 7.560 0.02 1 204 51 51 ALA C C 181.587 0.20 1 205 51 51 ALA CA C 57.700 0.20 1 206 51 51 ALA N N 116.624 0.20 1 207 52 52 GLU H H 8.511 0.02 1 208 52 52 GLU C C 180.495 0.20 1 209 52 52 GLU CA C 58.900 0.20 1 210 52 52 GLU N N 118.931 0.20 1 211 53 53 ILE H H 7.905 0.02 1 212 53 53 ILE CA C 65.400 0.20 1 213 53 53 ILE N N 120.400 0.20 1 214 54 54 ALA C C 181.477 0.20 1 215 54 54 ALA CA C 55.600 0.20 1 216 55 55 ARG H H 7.448 0.02 1 217 55 55 ARG C C 179.468 0.20 1 218 55 55 ARG CA C 59.100 0.20 1 219 55 55 ARG CD C 43.300 0.20 1 220 55 55 ARG N N 118.315 0.20 1 221 56 56 LEU H H 7.672 0.02 1 222 56 56 LEU C C 179.984 0.20 1 223 56 56 LEU CA C 58.000 0.20 1 224 56 56 LEU N N 120.310 0.20 1 225 57 57 MET H H 8.354 0.02 1 226 57 57 MET C C 179.083 0.20 1 227 57 57 MET N N 115.780 0.20 1 228 58 58 GLU H H 7.620 0.02 1 229 58 58 GLU C C 179.161 0.20 1 230 58 58 GLU CA C 59.300 0.20 1 231 58 58 GLU CB C 31.100 0.20 1 232 58 58 GLU N N 117.826 0.20 1 233 59 59 ASP H H 8.693 0.02 1 234 59 59 ASP CA C 57.200 0.20 1 235 59 59 ASP N N 117.801 0.20 1 236 60 60 LEU H H 8.159 0.02 1 237 60 60 LEU C C 179.216 0.20 1 238 60 60 LEU CA C 56.200 0.20 1 239 60 60 LEU N N 117.370 0.20 1 240 61 61 ASP H H 7.559 0.02 1 241 61 61 ASP C C 178.473 0.20 1 242 61 61 ASP CA C 52.800 0.20 1 243 61 61 ASP CB C 39.100 0.20 1 244 61 61 ASP N N 117.835 0.20 1 245 62 62 ARG H H 7.839 0.02 1 246 62 62 ARG C C 178.519 0.20 1 247 62 62 ARG CA C 58.500 0.20 1 248 62 62 ARG CB C 30.200 0.20 1 249 62 62 ARG CD C 43.300 0.20 1 250 62 62 ARG N N 125.783 0.20 1 251 63 63 ASN H H 7.899 0.02 1 252 63 63 ASN C C 175.597 0.20 1 253 63 63 ASN CA C 51.900 0.20 1 254 63 63 ASN CB C 36.700 0.20 1 255 63 63 ASN N N 112.348 0.20 1 256 64 64 LYS H H 7.485 0.02 1 257 64 64 LYS C C 176.731 0.20 1 258 64 64 LYS CA C 59.500 0.20 1 259 64 64 LYS CE C 42.100 0.20 1 260 64 64 LYS N N 114.407 0.20 1 261 65 65 ASP H H 8.184 0.02 1 262 65 65 ASP C C 177.981 0.20 1 263 65 65 ASP CA C 52.900 0.20 1 264 65 65 ASP N N 117.880 0.20 1 265 66 66 GLN H H 9.917 0.02 1 266 66 66 GLN C C 175.374 0.20 1 267 66 66 GLN CA C 57.900 0.20 1 268 66 66 GLN CB C 26.200 0.20 1 269 66 66 GLN N N 114.037 0.20 1 270 67 67 GLU H H 7.800 0.02 1 271 67 67 GLU C C 176.826 0.20 1 272 67 67 GLU CA C 54.000 0.20 1 273 67 67 GLU CB C 33.100 0.20 1 274 67 67 GLU N N 117.611 0.20 1 275 68 68 VAL H H 9.656 0.02 1 276 68 68 VAL C C 177.398 0.20 1 277 68 68 VAL CA C 61.100 0.20 1 278 68 68 VAL CB C 33.300 0.20 1 279 68 68 VAL N N 126.064 0.20 1 280 69 69 ASN H H 9.036 0.02 1 281 69 69 ASN C C 175.438 0.20 1 282 69 69 ASN CA C 51.200 0.20 1 283 69 69 ASN N N 127.002 0.20 1 284 70 70 PHE H H 9.055 0.02 1 285 70 70 PHE C C 177.652 0.20 1 286 70 70 PHE CA C 63.300 0.20 1 287 70 70 PHE N N 119.437 0.20 1 288 71 71 GLN H H 8.273 0.02 1 289 71 71 GLN C C 180.488 0.20 1 290 71 71 GLN CA C 60.100 0.20 1 291 71 71 GLN CB C 27.900 0.20 1 292 71 71 GLN N N 117.576 0.20 1 293 72 72 GLU H H 8.631 0.02 1 294 72 72 GLU C C 179.001 0.20 1 295 72 72 GLU CA C 58.700 0.20 1 296 72 72 GLU N N 119.971 0.20 1 297 73 73 TYR H H 7.721 0.02 1 298 73 73 TYR C C 180.040 0.20 1 299 73 73 TYR N N 120.475 0.20 1 300 74 74 VAL H H 8.147 0.02 1 301 74 74 VAL C C 178.463 0.20 1 302 74 74 VAL CA C 60.200 0.20 1 303 74 74 VAL CB C 33.800 0.20 1 304 74 74 VAL N N 119.604 0.20 1 305 75 75 THR H H 8.234 0.02 1 306 75 75 THR C C 179.971 0.20 1 307 75 75 THR CA C 60.600 0.20 1 308 75 75 THR N N 116.488 0.20 1 309 76 76 PHE H H 7.864 0.02 1 310 76 76 PHE C C 177.695 0.20 1 311 76 76 PHE CA C 60.000 0.20 1 312 76 76 PHE N N 116.963 0.20 1 313 77 77 LEU H H 7.913 0.02 1 314 77 77 LEU C C 180.668 0.20 1 315 77 77 LEU CA C 57.800 0.20 1 316 77 77 LEU N N 117.568 0.20 1 317 78 78 GLY H H 8.057 0.02 1 318 78 78 GLY C C 176.062 0.20 1 319 78 78 GLY CA C 47.600 0.20 1 320 78 78 GLY N N 104.257 0.20 1 321 79 79 ALA H H 7.804 0.02 1 322 79 79 ALA C C 182.313 0.20 1 323 79 79 ALA CA C 55.100 0.20 1 324 79 79 ALA N N 124.122 0.20 1 325 80 80 LEU H H 8.045 0.02 1 326 80 80 LEU C C 178.389 0.20 1 327 80 80 LEU CA C 57.400 0.20 1 328 80 80 LEU N N 117.976 0.20 1 329 81 81 ALA H H 8.152 0.02 1 330 81 81 ALA C C 181.617 0.20 1 331 81 81 ALA CA C 55.300 0.20 1 332 81 81 ALA N N 121.199 0.20 1 333 82 82 LEU H H 7.238 0.02 1 334 82 82 LEU C C 180.828 0.20 1 335 82 82 LEU CA C 58.800 0.20 1 336 82 82 LEU N N 117.392 0.20 1 337 83 83 ILE H H 8.726 0.02 1 338 83 83 ILE C C 177.495 0.20 1 339 83 83 ILE CA C 60.500 0.20 1 340 83 83 ILE N N 124.342 0.20 1 341 84 84 TYR H H 8.241 0.02 1 342 84 84 TYR C C 177.236 0.20 1 343 84 84 TYR CA C 56.900 0.20 1 344 84 84 TYR N N 120.026 0.20 1 345 85 85 ASN H H 7.681 0.02 1 346 85 85 ASN C C 175.508 0.20 1 347 85 85 ASN CA C 56.600 0.20 1 348 85 85 ASN N N 117.125 0.20 1 349 86 86 GLU H H 8.790 0.02 1 350 86 86 GLU C C 177.821 0.20 1 351 86 86 GLU N N 119.756 0.20 1 352 87 87 ALA H H 7.714 0.02 1 353 87 87 ALA N N 124.638 0.20 1 354 88 88 LEU H H 7.854 0.02 1 355 88 88 LEU CA C 57.900 0.20 1 356 88 88 LEU N N 118.552 0.20 1 357 89 89 LYS H H 8.384 0.02 1 358 89 89 LYS C C 177.332 0.20 1 359 89 89 LYS CA C 56.900 0.20 1 360 89 89 LYS CE C 42.100 0.20 1 361 89 89 LYS N N 118.627 0.20 1 362 90 90 GLY H H 7.685 0.02 1 363 90 90 GLY N N 114.718 0.20 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _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 2 2 ALA H H 7.854 0.02 1 2 2 2 ALA N N 118.552 0.20 1 3 3 3 SER H H 8.384 0.02 1 4 3 3 SER N N 118.627 0.20 1 5 18 18 LYS CE C 42.000 0.20 1 6 22 22 ARG CD C 43.400 0.20 1 7 26 26 LYS CA C 57.500 0.20 1 8 26 26 LYS CE C 42.000 0.20 1 9 27 27 HIS N N 112.780 0.20 1 10 27 27 HIS H H 8.241 0.02 1 11 31 31 LYS CA C 57.800 0.20 1 12 31 31 LYS CE C 42.000 0.20 1 13 32 32 LYS CE C 42.000 0.20 1 14 34 34 LEU CA C 55.300 0.20 1 15 35 35 LYS CE C 42.000 0.20 1 16 40 40 LYS CE C 42.000 0.20 1 17 47 47 LYS CE C 42.000 0.20 1 18 49 49 GLN CA C 55.800 0.20 1 19 53 53 ILE CA C 59.000 0.20 1 20 55 55 ARG CD C 43.400 0.20 1 21 62 62 ARG CD C 43.400 0.20 1 22 64 64 LYS CE C 42.000 0.20 1 23 74 74 VAL C C 177.165 0.20 1 24 75 75 THR H H 8.241 0.02 1 25 75 75 THR N N 112.780 0.20 1 26 87 87 ALA H H 8.384 0.02 1 27 87 87 ALA N N 118.627 0.20 1 28 88 88 LEU H H 8.384 0.02 1 29 88 88 LEU N N 118.627 0.20 1 30 89 89 LYS H H 8.241 0.02 1 31 89 89 LYS CE C 42.000 0.20 1 32 89 89 LYS N N 112.780 0.20 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _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 2 2 ALA H H 8.384 0.02 1 2 2 2 ALA N N 118.627 0.20 1 3 18 18 LYS CE C 41.900 0.20 1 4 22 22 ARG CD C 43.200 0.20 1 5 26 26 LYS CA C 57.600 0.20 1 6 26 26 LYS CE C 41.900 0.20 1 7 31 31 LYS CE C 41.900 0.20 1 8 32 32 LYS CE C 41.900 0.20 1 9 34 34 LEU CA C 58.200 0.20 1 10 35 35 LYS CE C 41.900 0.20 1 11 40 40 LYS CE C 41.900 0.20 1 12 47 47 LYS CE C 41.900 0.20 1 13 55 55 ARG CD C 43.200 0.20 1 14 62 62 ARG CD C 43.200 0.20 1 15 64 64 LYS CE C 41.900 0.20 1 16 74 74 VAL C C 177.821 0.20 1 17 75 75 THR H H 7.714 0.02 1 18 75 75 THR N N 124.638 0.20 1 19 87 87 ALA H H 7.854 0.02 1 20 87 87 ALA N N 118.552 0.20 1 21 89 89 LYS H H 7.854 0.02 1 22 89 89 LYS CE C 41.900 0.20 1 23 89 89 LYS N N 118.552 0.20 1 stop_ save_ save_assigned_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _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 18 18 LYS CE C 42.200 0.20 1 2 22 22 ARG CD C 43.500 0.20 1 3 26 26 LYS CE C 42.200 0.20 1 4 31 31 LYS CE C 42.200 0.20 1 5 32 32 LYS CE C 42.200 0.20 1 6 35 35 LYS CE C 42.200 0.20 1 7 40 40 LYS CE C 42.200 0.20 1 8 47 47 LYS CE C 42.200 0.20 1 9 55 55 ARG CD C 43.500 0.20 1 10 62 62 ARG CD C 43.500 0.20 1 11 64 64 LYS CE C 42.200 0.20 1 12 87 87 ALA H H 8.241 0.02 1 13 87 87 ALA N N 112.780 0.20 1 14 89 89 LYS CE C 42.200 0.20 1 stop_ save_ save_assigned_chem_shift_list_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _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 18 18 LYS CE C 41.800 0.20 1 2 26 26 LYS CE C 41.800 0.20 1 3 31 31 LYS CE C 41.800 0.20 1 4 32 32 LYS CE C 41.800 0.20 1 5 35 35 LYS CE C 41.800 0.20 1 6 40 40 LYS CE C 41.800 0.20 1 7 47 47 LYS CE C 41.800 0.20 1 8 64 64 LYS CE C 41.800 0.20 1 9 89 89 LYS CE C 41.800 0.20 1 stop_ save_