data_18889 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CD3e cyt ; _BMRB_accession_number 18889 _BMRB_flat_file_name bmr18889.str _Entry_type original _Submission_date 2012-12-11 _Accession_date 2012-12-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CD3e cytosolyc domain in native and disordered state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mayzel Maxim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 304 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18890 'CD3g in native state' stop_ _Original_release_date 2013-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Highly efficient NMR assignment of intrinsically disordered proteins: application to B- and T cell receptor domains' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23667548 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Isaksson Linnea . . 2 Mayzel Maxim . . 3 Saline Maria . . 4 Pedersen Anders . . 5 Brutscher Bernhard . . 6 Karlsson Goran . . 7 Orekhov Vladislav . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 8 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e62947 _Page_last e62947 _Year 2013 _Details . loop_ _Keyword IDP stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CD3e _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CD3e $CD3e stop_ _System_molecular_weight 6390.3331 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'T-cell receptor signaling upon ITAM phosphorylation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CD3e _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CD3e _Molecular_mass 6390.3331 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; SLKNRKAKAKPVTRGAGAGG RQRGQNKERPPPVPNPDYEP IRKGQRDLYSGLNQRRI ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 LYS 4 ASN 5 ARG 6 LYS 7 ALA 8 LYS 9 ALA 10 LYS 11 PRO 12 VAL 13 THR 14 ARG 15 GLY 16 ALA 17 GLY 18 ALA 19 GLY 20 GLY 21 ARG 22 GLN 23 ARG 24 GLY 25 GLN 26 ASN 27 LYS 28 GLU 29 ARG 30 PRO 31 PRO 32 PRO 33 VAL 34 PRO 35 ASN 36 PRO 37 ASP 38 TYR 39 GLU 40 PRO 41 ILE 42 ARG 43 LYS 44 GLY 45 GLN 46 ARG 47 ASP 48 LEU 49 TYR 50 SER 51 GLY 52 LEU 53 ASN 54 GLN 55 ARG 56 ARG 57 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAB71849 "CD3 epsilon FN18+ [Macaca fascicularis]" 96.49 198 98.18 100.00 6.79e-29 DBJ BAB71850 "CD3 epsilon FN18- [Macaca fascicularis]" 96.49 198 98.18 100.00 7.72e-29 DBJ BAF85301 "unnamed protein product [Homo sapiens]" 96.49 207 100.00 100.00 5.20e-29 DBJ BAJ16130 "CD3e molecule, epsilon (CD3-TCR complex) [Homo sapiens]" 96.49 207 100.00 100.00 4.29e-29 DBJ BAJ16131 "CD3e molecule, epsilon (CD3-TCR complex) [Pan troglodytes]" 96.49 207 98.18 100.00 1.03e-28 EMBL CAA27516 "20K polypeptide [Homo sapiens]" 96.49 207 100.00 100.00 5.20e-29 GB AAA52295 "membrane protein [Homo sapiens]" 96.49 207 100.00 100.00 5.20e-29 GB AAH49847 "CD3e molecule, epsilon (CD3-TCR complex) [Homo sapiens]" 96.49 207 100.00 100.00 5.20e-29 GB AAV38740 "CD3E antigen, epsilon polypeptide (TiT3 complex) [synthetic construct]" 96.49 208 100.00 100.00 5.20e-29 GB AAX42814 "CD3E antigen epsilon polypeptide, partial [synthetic construct]" 96.49 208 100.00 100.00 5.20e-29 GB AAX42815 "CD3E antigen epsilon polypeptide, partial [synthetic construct]" 96.49 208 100.00 100.00 5.20e-29 REF NP_000724 "T-cell surface glycoprotein CD3 epsilon chain precursor [Homo sapiens]" 96.49 207 100.00 100.00 5.20e-29 REF NP_001270544 "T-cell surface glycoprotein CD3 epsilon chain precursor [Macaca fascicularis]" 96.49 198 98.18 100.00 7.72e-29 REF XP_001097204 "PREDICTED: t-cell surface glycoprotein CD3 epsilon chain [Macaca mulatta]" 96.49 198 98.18 100.00 6.65e-29 REF XP_002822594 "PREDICTED: T-cell surface glycoprotein CD3 epsilon chain [Pongo abelii]" 96.49 198 98.18 100.00 1.04e-28 REF XP_003253275 "PREDICTED: T-cell surface glycoprotein CD3 epsilon chain [Nomascus leucogenys]" 96.49 198 100.00 100.00 1.95e-29 SP P07766 "RecName: Full=T-cell surface glycoprotein CD3 epsilon chain; AltName: Full=T-cell surface antigen T3/Leu-4 epsilon chain; AltNa" 96.49 207 100.00 100.00 5.20e-29 SP Q95LI5 "RecName: Full=T-cell surface glycoprotein CD3 epsilon chain; AltName: CD_antigen=CD3e; Flags: Precursor" 96.49 198 98.18 100.00 6.79e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Cell_type _Gene_mnemonic _Details $CD3e Human 9606 Eukaryota Metazoa Homo sapiens T-Cells T-Cell CD3e 'cytosolic domain UniProt ID P07766' 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 _Details $CD3e 'cell free synthesis' 'batch cell-free' Wheat "germ - cell freeE. coli - cell free" . pEXP5-NT 'E. coli S12 extract' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Native _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD3e 0.1 mM '[U-100% 13C; U-100% 15N]' DTT 2.0 mM 'natural abundance' EDTA 1.0 mM 'natural abundance' 'potassium phospate' 20.0 mM 'natural abundance' azide 0.02 % 'natural abundance' 'Complete EDTA-free' 1.0 x 'natural abundance' stop_ save_ save_Denatured _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD3e 0.1 mM '[U-100% 13C; U-100% 15N]' DTT 2.0 mM 'natural abundance' EDTA 1.0 mM 'natural abundance' 'potassium phospate' 20.0 mM 'natural abundance' azide 0.02 % 'natural abundance' 'Complete EDTA-free' 1 x 'natural abundance' Urea 6 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'Automatic assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task refinement stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_MDDNMR _Saveframe_category software _Name MDDNMR _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Swedish NMR Center, University of Gothenburg' . http://nmr.gu.se stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ save_TANSY _Saveframe_category software _Name TANSY _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Swedish NMR Center, University of Gothenburg' . . stop_ loop_ _Task 'Spectra processing & analysis' stop_ _Details 'Targeted Acquisition Nmr SpectroscopY' save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Native save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Native save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $Native save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Native save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Native save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $Native save_ save_2D_1H-15N_HSQC/HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $Native save_ save_2D_1H-15N_HSQC/HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $Denatured save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Denatured save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Denatured save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $Denatured save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Denatured save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Denatured save_ save_3D_HN(CO)CACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $Denatured save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.020 . M pH 6.800 . pH pressure 1.000 . atm temperature 298.000 . 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 water C 13 protons ppm 4.755 internal indirect . . . 0.251449530 water H 1 protons ppm 4.755 internal indirect . . . 1 water N 15 protons ppm 4.755 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details '6M urea denatured state' loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' '3D HNCO' '3D HN(CO)CA' '3D HN(CO)CACB' stop_ loop_ _Sample_label $Denatured stop_ _Sample_conditions_label $1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CD3e _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 3 3 LYS C C 176.434 . 1 2 3 3 LYS CA C 56.605 . 1 3 3 3 LYS CB C 33.228 . 1 4 4 4 ASN H H 8.468 0.001 1 5 4 4 ASN C C 175.276 . 1 6 4 4 ASN CA C 53.337 0.018 1 7 4 4 ASN CB C 38.957 . 1 8 4 4 ASN N N 119.788 0.011 1 9 5 5 ARG H H 8.424 0.001 1 10 5 5 ARG C C 176.271 . 1 11 5 5 ARG CA C 56.393 0.065 1 12 5 5 ARG CB C 30.974 0.035 1 13 5 5 ARG N N 122.125 0.059 1 14 6 6 LYS H H 8.471 0.001 1 15 6 6 LYS C C 176.336 0.004 1 16 6 6 LYS CA C 56.400 0.0 1 17 6 6 LYS CB C 33.298 0.014 1 18 6 6 LYS N N 123.023 0.01 1 19 7 7 ALA H H 8.398 0.002 1 20 7 7 ALA C C 177.615 0.021 1 21 7 7 ALA CA C 52.479 0.03 1 22 7 7 ALA CB C 19.509 0.012 1 23 7 7 ALA N N 126.020 0.018 1 24 8 8 LYS H H 8.430 0.001 1 25 8 8 LYS C C 176.400 . 1 26 8 8 LYS CA C 56.400 0.0 1 27 8 8 LYS CB C 33.500 . 1 28 8 8 LYS N N 121.691 0.02 1 29 9 9 ALA H H 8.429 0.002 1 30 9 9 ALA C C 177.500 . 1 31 9 9 ALA CA C 52.308 0.032 1 32 9 9 ALA CB C 19.500 0.0 1 33 9 9 ALA N N 126.103 0.008 1 34 10 10 LYS H H 8.480 0.001 1 35 10 10 LYS C C 174.700 . 1 36 10 10 LYS CA C 54.524 . 1 37 10 10 LYS CB C 32.607 . 1 38 10 10 LYS N N 122.782 0.018 1 39 11 11 PRO C C 176.800 . 1 40 11 11 PRO CA C 63.100 . 1 41 11 11 PRO CB C 32.200 . 1 42 12 12 VAL H H 8.409 0.002 1 43 12 12 VAL C C 176.500 . 1 44 12 12 VAL CA C 62.400 . 1 45 12 12 VAL CB C 33.000 . 1 46 12 12 VAL N N 121.008 0.017 1 47 13 13 THR H H 8.341 0.001 1 48 13 13 THR C C 174.402 0.002 1 49 13 13 THR CA C 61.706 0.006 1 50 13 13 THR CB C 70.103 0.003 1 51 13 13 THR N N 118.892 0.017 1 52 14 14 ARG H H 8.548 0.002 1 53 14 14 ARG C C 176.657 0.01 1 54 14 14 ARG CA C 56.290 0.02 1 55 14 14 ARG CB C 31.276 0.071 1 56 14 14 ARG N N 124.100 0.025 1 57 15 15 GLY H H 8.542 0.002 1 58 15 15 GLY C C 173.828 0.001 1 59 15 15 GLY CA C 45.253 0.042 1 60 15 15 GLY N N 110.550 0.009 1 61 16 16 ALA H H 8.352 0.001 1 62 16 16 ALA C C 178.414 0.001 1 63 16 16 ALA CA C 52.802 0.03 1 64 16 16 ALA CB C 19.492 0.006 1 65 16 16 ALA N N 123.873 0.006 1 66 17 17 GLY H H 8.492 0.003 1 67 17 17 GLY C C 174.093 0.005 1 68 17 17 GLY CA C 45.269 0.004 1 69 17 17 GLY N N 108.246 0.025 1 70 18 18 ALA H H 8.297 0.001 1 71 18 18 ALA C C 178.412 0.006 1 72 18 18 ALA CA C 52.838 . 1 73 18 18 ALA CB C 19.417 0.024 1 74 18 18 ALA N N 123.862 0.048 1 75 19 19 GLY H H 8.502 0.004 1 76 19 19 GLY C C 174.791 0.012 1 77 19 19 GLY CA C 45.447 0.012 1 78 19 19 GLY N N 108.202 0.051 1 79 20 20 GLY H H 8.311 0.001 1 80 20 20 GLY C C 174.297 0.004 1 81 20 20 GLY CA C 45.306 0.006 1 82 20 20 GLY N N 108.571 0.025 1 83 21 21 ARG H H 8.346 0.003 1 84 21 21 ARG C C 176.532 0.024 1 85 21 21 ARG CA C 56.340 0.035 1 86 21 21 ARG CB C 31.002 0.017 1 87 21 21 ARG N N 120.634 0.02 1 88 22 22 GLN H H 8.592 0.001 1 89 22 22 GLN C C 176.105 0.007 1 90 22 22 GLN CA C 56.040 0.038 1 91 22 22 GLN CB C 29.588 0.05 1 92 22 22 GLN N N 122.012 0.007 1 93 23 23 ARG H H 8.586 0.002 1 94 23 23 ARG C C 176.879 0.016 1 95 23 23 ARG CA C 56.480 0.016 1 96 23 23 ARG CB C 31.101 0.001 1 97 23 23 ARG N N 122.993 0.008 1 98 24 24 GLY H H 8.572 0.005 1 99 24 24 GLY C C 174.002 0.002 1 100 24 24 GLY CA C 45.309 0.012 1 101 24 24 GLY N N 110.286 0.027 1 102 25 25 GLN H H 8.398 0.002 1 103 25 25 GLN C C 175.897 0.007 1 104 25 25 GLN CA C 55.908 0.027 1 105 25 25 GLN CB C 29.837 0.065 1 106 25 25 GLN N N 119.795 0.005 1 107 26 26 ASN H H 8.663 0.003 1 108 26 26 ASN C C 175.294 0.008 1 109 26 26 ASN CA C 53.507 0.01 1 110 26 26 ASN CB C 39.007 0.01 1 111 26 26 ASN N N 120.502 0.031 1 112 27 27 LYS H H 8.481 0.001 1 113 27 27 LYS C C 176.479 0.01 1 114 27 27 LYS CA C 56.491 0.013 1 115 27 27 LYS CB C 33.180 0.028 1 116 27 27 LYS N N 122.216 0.018 1 117 28 28 GLU H H 8.498 0.001 1 118 28 28 GLU C C 176.301 0.001 1 119 28 28 GLU CA C 56.600 . 1 120 28 28 GLU CB C 30.587 0.018 1 121 28 28 GLU N N 122.090 0.014 1 122 29 29 ARG H H 8.499 0.001 1 123 29 29 ARG C C 173.800 . 1 124 29 29 ARG CA C 54.200 . 1 125 29 29 ARG CB C 30.400 . 1 126 29 29 ARG N N 123.394 0.015 1 127 32 32 PRO C C 176.709 . 1 128 32 32 PRO CA C 62.839 . 1 129 32 32 PRO CB C 31.997 . 1 130 33 33 VAL H H 8.207 0.001 1 131 33 33 VAL C C 174.738 . 1 132 33 33 VAL CA C 59.891 . 1 133 33 33 VAL CB C 32.699 . 1 134 33 33 VAL N N 120.825 0.006 1 135 34 34 PRO C C 176.336 . 1 136 34 34 PRO CA C 63.247 0.005 1 137 34 34 PRO CB C 32.209 . 1 138 35 35 ASN H H 8.548 0.001 1 139 35 35 ASN C C 173.844 . 1 140 35 35 ASN CA C 51.407 . 1 141 35 35 ASN CB C 38.833 . 1 142 35 35 ASN N N 119.789 0.009 1 143 36 36 PRO C C 176.500 . 1 144 36 36 PRO CA C 63.690 0.002 1 145 36 36 PRO CB C 32.115 0.015 1 146 37 37 ASP H H 8.319 0.001 1 147 37 37 ASP C C 176.000 . 1 148 37 37 ASP CA C 54.696 0.006 1 149 37 37 ASP CB C 41.189 0.015 1 150 37 37 ASP N N 119.520 0.016 1 151 38 38 TYR H H 7.931 0.001 1 152 38 38 TYR C C 175.300 0.0 1 153 38 38 TYR CA C 57.700 0.0 1 154 38 38 TYR CB C 39.100 . 1 155 38 38 TYR N N 119.893 0.014 1 156 39 39 GLU H H 8.141 0.002 1 157 39 39 GLU C C 174.000 . 1 158 39 39 GLU CA C 54.200 . 1 159 39 39 GLU CB C 30.500 . 1 160 39 39 GLU N N 124.300 0.002 1 161 40 40 PRO C C 176.800 . 1 162 40 40 PRO CA C 63.100 . 1 163 40 40 PRO CB C 32.102 0.002 1 164 41 41 ILE H H 8.230 0.001 1 165 41 41 ILE C C 176.500 . 1 166 41 41 ILE CA C 61.400 0.0 1 167 41 41 ILE CB C 38.598 0.003 1 168 41 41 ILE N N 120.995 0.014 1 169 42 42 ARG H H 8.511 0.001 1 170 42 42 ARG C C 176.200 0.0 1 171 42 42 ARG CA C 56.000 . 1 172 42 42 ARG CB C 31.000 . 1 173 42 42 ARG N N 126.002 0.006 1 174 43 43 LYS H H 8.510 0.0 1 175 43 43 LYS C C 177.114 0.014 1 176 43 43 LYS CA C 56.700 . 1 177 43 43 LYS CB C 33.370 0.03 1 178 43 43 LYS N N 123.496 0.014 1 179 44 44 GLY H H 8.589 0.003 1 180 44 44 GLY C C 174.100 . 1 181 44 44 GLY CA C 45.304 0.004 1 182 44 44 GLY N N 110.382 0.02 1 183 45 45 GLN H H 8.332 0.001 1 184 45 45 GLN C C 176.200 0.0 1 185 45 45 GLN CA C 56.099 0.018 1 186 45 45 GLN CB C 29.888 0.018 1 187 45 45 GLN N N 120.082 0.019 1 188 46 46 ARG H H 8.541 0.001 1 189 46 46 ARG C C 175.997 0.004 1 190 46 46 ARG CA C 56.488 0.01 1 191 46 46 ARG CB C 31.190 0.014 1 192 46 46 ARG N N 122.210 0.014 1 193 47 47 ASP H H 8.470 0.001 1 194 47 47 ASP C C 176.300 0.0 1 195 47 47 ASP CA C 54.391 0.006 1 196 47 47 ASP CB C 41.400 . 1 197 47 47 ASP N N 121.596 0.012 1 198 48 48 LEU H H 8.239 0.001 1 199 48 48 LEU C C 177.300 0.0 1 200 48 48 LEU CA C 55.800 0.0 1 201 48 48 LEU CB C 42.500 . 1 202 48 48 LEU N N 122.899 0.004 1 203 49 49 TYR H H 8.291 0.002 1 204 49 49 TYR C C 176.200 0.0 1 205 49 49 TYR CA C 58.000 . 1 206 49 49 TYR CB C 38.800 . 1 207 49 49 TYR N N 119.801 0.002 1 208 50 50 SER H H 8.230 0.001 1 209 50 50 SER C C 175.000 . 1 210 50 50 SER CA C 58.700 0.0 1 211 50 50 SER CB C 64.000 . 1 212 50 50 SER N N 117.508 0.016 1 213 51 51 GLY H H 8.110 0.001 1 214 51 51 GLY C C 174.200 0.0 1 215 51 51 GLY CA C 45.500 . 1 216 51 51 GLY N N 110.407 0.015 1 217 52 52 LEU H H 8.109 0.002 1 218 52 52 LEU C C 177.400 0.0 1 219 52 52 LEU CA C 55.500 . 1 220 52 52 LEU CB C 42.600 . 1 221 52 52 LEU N N 121.194 0.011 1 222 53 53 ASN H H 8.550 0.0 1 223 53 53 ASN C C 175.200 0.0 1 224 53 53 ASN CA C 53.508 0.011 1 225 53 53 ASN CB C 38.803 0.004 1 226 53 53 ASN N N 119.114 0.018 1 227 54 54 GLN H H 8.310 0.001 1 228 54 54 GLN C C 175.800 0.0 1 229 54 54 GLN CA C 55.993 0.01 1 230 54 54 GLN CB C 29.800 . 1 231 54 54 GLN N N 120.596 0.009 1 232 55 55 ARG H H 8.441 0.002 1 233 55 55 ARG C C 176.000 . 1 234 55 55 ARG CA C 56.311 0.016 1 235 55 55 ARG CB C 31.100 0.0 1 236 55 55 ARG N N 122.691 0.012 1 237 56 56 ARG H H 8.559 0.002 1 238 56 56 ARG C C 175.400 . 1 239 56 56 ARG CA C 56.299 0.002 1 240 56 56 ARG CB C 31.000 . 1 241 56 56 ARG N N 124.198 0.028 1 242 57 57 ILE H H 7.949 0.001 1 243 57 57 ILE C C 172.500 . 1 244 57 57 ILE CA C 63.100 . 1 245 57 57 ILE CB C 39.700 . 1 246 57 57 ILE N N 127.202 0.005 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Native state' loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CA)CO' '3D HNCO' '3D HN(CO)CA' '3D HN(CO)CACB' '2D 1H-15N HSQC/HMQC' stop_ loop_ _Sample_label $Native stop_ _Sample_conditions_label $1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CD3e _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 3 3 LYS C C 176.334 . 1 2 3 3 LYS CA C 56.553 . 1 3 3 3 LYS CB C 32.826 . 1 4 4 4 ASN H H 8.309 0.001 1 5 4 4 ASN C C 175.188 0.012 1 6 4 4 ASN CA C 53.204 0.007 1 7 4 4 ASN CB C 38.751 0.064 1 8 4 4 ASN N N 119.330 0.017 1 9 5 5 ARG H H 8.268 0.002 1 10 5 5 ARG C C 176.290 0.004 1 11 5 5 ARG CA C 56.379 0.021 1 12 5 5 ARG CB C 30.698 0.002 1 13 5 5 ARG N N 121.869 0.024 1 14 6 6 LYS H H 8.303 0.002 1 15 6 6 LYS C C 176.272 0.005 1 16 6 6 LYS CA C 56.305 0.007 1 17 6 6 LYS CB C 33.000 0.0 1 18 6 6 LYS N N 122.576 0.013 1 19 7 7 ALA H H 8.221 0.001 1 20 7 7 ALA C C 177.560 0.002 1 21 7 7 ALA CA C 52.393 0.022 1 22 7 7 ALA CB C 19.400 0.0 1 23 7 7 ALA N N 125.625 0.028 1 24 8 8 LYS H H 8.272 0.002 1 25 8 8 LYS C C 176.219 0.013 1 26 8 8 LYS CA C 56.110 0.008 1 27 8 8 LYS CB C 33.111 0.018 1 28 8 8 LYS N N 121.315 0.013 1 29 9 9 ALA H H 8.270 0.001 1 30 9 9 ALA C C 177.357 0.003 1 31 9 9 ALA CA C 52.203 0.017 1 32 9 9 ALA CB C 19.404 0.005 1 33 9 9 ALA N N 125.921 0.017 1 34 10 10 LYS H H 8.319 0.002 1 35 10 10 LYS C C 174.570 . 1 36 10 10 LYS CA C 54.280 . 1 37 10 10 LYS CB C 32.400 . 1 38 10 10 LYS N N 122.666 0.019 1 39 11 11 PRO C C 176.797 0.003 1 40 11 11 PRO CA C 63.010 0.002 1 41 11 11 PRO CB C 32.100 . 1 42 12 12 VAL H H 8.309 0.001 1 43 12 12 VAL C C 176.489 0.015 1 44 12 12 VAL CA C 62.300 0.0 1 45 12 12 VAL CB C 32.800 0.0 1 46 12 12 VAL N N 121.097 0.017 1 47 13 13 THR H H 8.251 0.002 1 48 13 13 THR C C 174.298 0.003 1 49 13 13 THR CA C 61.700 0.0 1 50 13 13 THR CB C 69.788 0.017 1 51 13 13 THR N N 119.008 0.017 1 52 14 14 ARG H H 8.439 0.001 1 53 14 14 ARG C C 176.600 . 1 54 14 14 ARG CA C 56.196 0.015 1 55 14 14 ARG CB C 30.911 0.016 1 56 14 14 ARG N N 124.204 0.007 1 57 15 15 GLY H H 8.468 0.002 1 58 15 15 GLY C C 173.900 . 1 59 15 15 GLY CA C 45.166 0.01 1 60 15 15 GLY N N 110.614 0.015 1 61 16 16 ALA H H 8.280 0.002 1 62 16 16 ALA C C 178.448 0.001 1 63 16 16 ALA CA C 52.760 0.02 1 64 16 16 ALA CB C 19.279 0.041 1 65 16 16 ALA N N 123.923 0.012 1 66 17 17 GLY H H 8.438 0.007 1 67 17 17 GLY C C 174.195 0.008 1 68 17 17 GLY CA C 45.276 0.026 1 69 17 17 GLY N N 108.254 0.035 1 70 18 18 ALA H H 8.210 0.0 1 71 18 18 ALA C C 178.482 0.006 1 72 18 18 ALA CA C 52.758 0.017 1 73 18 18 ALA CB C 19.200 . 1 74 18 18 ALA N N 123.920 0.018 1 75 19 19 GLY H H 8.457 0.002 1 76 19 19 GLY C C 174.872 0.005 1 77 19 19 GLY CA C 45.468 . 1 78 19 19 GLY N N 108.195 0.027 1 79 20 20 GLY H H 8.224 0.001 1 80 20 20 GLY C C 174.339 0.009 1 81 20 20 GLY CA C 45.300 . 1 82 20 20 GLY N N 108.593 0.032 1 83 21 21 ARG H H 8.201 0.001 1 84 21 21 ARG C C 176.500 . 1 85 21 21 ARG CA C 56.294 0.018 1 86 21 21 ARG CB C 30.730 0.04 1 87 21 21 ARG N N 120.507 0.015 1 88 22 22 GLN H H 8.458 0.001 1 89 22 22 GLN C C 176.055 0.002 1 90 22 22 GLN CA C 55.906 0.008 1 91 22 22 GLN CB C 29.326 0.043 1 92 22 22 GLN N N 121.586 0.011 1 93 23 23 ARG H H 8.431 0.001 1 94 23 23 ARG C C 176.899 0.001 1 95 23 23 ARG CA C 56.458 0.04 1 96 23 23 ARG CB C 30.793 0.011 1 97 23 23 ARG N N 122.623 0.018 1 98 24 24 GLY H H 8.500 0.001 1 99 24 24 GLY C C 174.121 0.017 1 100 24 24 GLY CA C 45.297 0.05 1 101 24 24 GLY N N 110.205 0.014 1 102 25 25 GLN H H 8.281 0.001 1 103 25 25 GLN C C 175.818 0.013 1 104 25 25 GLN CA C 55.901 0.002 1 105 25 25 GLN CB C 29.491 0.012 1 106 25 25 GLN N N 119.716 0.016 1 107 26 26 ASN H H 8.521 0.002 1 108 26 26 ASN C C 175.156 0.005 1 109 26 26 ASN CA C 53.500 . 1 110 26 26 ASN CB C 38.801 0.002 1 111 26 26 ASN N N 120.090 0.022 1 112 27 27 LYS H H 8.329 0.001 1 113 27 27 LYS C C 176.416 0.013 1 114 27 27 LYS CA C 56.440 0.064 1 115 27 27 LYS CB C 32.894 0.006 1 116 27 27 LYS N N 121.817 0.014 1 117 28 28 GLU H H 8.370 0.001 1 118 28 28 GLU C C 176.151 0.009 1 119 28 28 GLU CA C 56.503 0.004 1 120 28 28 GLU CB C 30.231 0.011 1 121 28 28 GLU N N 121.759 0.08 1 122 29 29 ARG H H 8.337 0.001 1 123 29 29 ARG C C 173.636 . 1 124 29 29 ARG CA C 53.848 . 1 125 29 29 ARG CB C 30.218 . 1 126 29 29 ARG N N 123.357 0.012 1 127 32 32 PRO C C 176.675 . 1 128 32 32 PRO CA C 62.760 0.018 1 129 32 32 PRO CB C 31.904 . 1 130 33 33 VAL H H 8.084 0.0 1 131 33 33 VAL C C 174.610 . 1 132 33 33 VAL CA C 59.676 . 1 133 33 33 VAL CB C 32.678 . 1 134 33 33 VAL N N 120.952 0.009 1 135 34 34 PRO C C 176.254 . 1 136 34 34 PRO CA C 63.109 . 1 137 34 34 PRO CB C 32.080 . 1 138 35 35 ASN H H 8.417 0.0 1 139 35 35 ASN C C 173.804 . 1 140 35 35 ASN CA C 51.251 . 1 141 35 35 ASN CB C 38.810 . 1 142 35 35 ASN N N 119.745 0.006 1 143 36 36 PRO C C 176.600 . 1 144 36 36 PRO CA C 63.600 . 1 145 36 36 PRO CB C 32.000 . 1 146 37 37 ASP H H 8.199 0.002 1 147 37 37 ASP C C 175.800 . 1 148 37 37 ASP CA C 54.572 0.035 1 149 37 37 ASP CB C 40.900 0.0 1 150 37 37 ASP N N 119.211 0.018 1 151 38 38 TYR H H 7.810 0.0 1 152 38 38 TYR C C 175.208 0.011 1 153 38 38 TYR CA C 57.610 0.013 1 154 38 38 TYR CB C 38.809 0.013 1 155 38 38 TYR N N 119.807 0.011 1 156 39 39 GLU H H 8.020 0.001 1 157 39 39 GLU C C 174.000 . 1 158 39 39 GLU CA C 54.400 . 1 159 39 39 GLU CB C 30.100 . 1 160 39 39 GLU N N 124.497 0.012 1 161 40 40 PRO C C 176.971 0.029 1 162 40 40 PRO CA C 63.305 0.011 1 163 40 40 PRO CB C 32.006 0.006 1 164 41 41 ILE H H 8.051 0.001 1 165 41 41 ILE C C 176.515 0.015 1 166 41 41 ILE CA C 61.400 0.0 1 167 41 41 ILE CB C 38.405 0.054 1 168 41 41 ILE N N 120.219 0.022 1 169 42 42 ARG H H 8.314 0.003 1 170 42 42 ARG C C 176.271 0.031 1 171 42 42 ARG CA C 56.000 . 1 172 42 42 ARG CB C 30.746 0.047 1 173 42 42 ARG N N 125.188 0.014 1 174 43 43 LYS H H 8.348 0.002 1 175 43 43 LYS C C 177.168 0.0 1 176 43 43 LYS CA C 56.900 . 1 177 43 43 LYS CB C 32.937 0.052 1 178 43 43 LYS N N 122.825 0.023 1 179 44 44 GLY H H 8.472 0.002 1 180 44 44 GLY C C 174.209 0.006 1 181 44 44 GLY CA C 45.384 0.023 1 182 44 44 GLY N N 110.118 0.019 1 183 45 45 GLN H H 8.172 0.001 1 184 45 45 GLN C C 176.152 0.001 1 185 45 45 GLN CA C 56.096 0.006 1 186 45 45 GLN CB C 29.486 0.019 1 187 45 45 GLN N N 119.919 0.012 1 188 46 46 ARG H H 8.369 0.004 1 189 46 46 ARG C C 176.051 0.006 1 190 46 46 ARG CA C 56.546 0.014 1 191 46 46 ARG CB C 30.817 0.026 1 192 46 46 ARG N N 121.825 0.039 1 193 47 47 ASP H H 8.321 0.001 1 194 47 47 ASP C C 176.368 0.017 1 195 47 47 ASP CA C 54.361 0.055 1 196 47 47 ASP CB C 41.044 0.064 1 197 47 47 ASP N N 121.015 0.032 1 198 48 48 LEU H H 8.063 0.002 1 199 48 48 LEU C C 177.375 0.009 1 200 48 48 LEU CA C 55.801 0.001 1 201 48 48 LEU CB C 42.199 0.001 1 202 48 48 LEU N N 122.417 0.017 1 203 49 49 TYR H H 8.131 0.001 1 204 49 49 TYR C C 176.183 0.006 1 205 49 49 TYR CA C 57.913 0.011 1 206 49 49 TYR CB C 38.500 . 1 207 49 49 TYR N N 119.299 0.007 1 208 50 50 SER H H 8.091 0.001 1 209 50 50 SER C C 175.106 0.005 1 210 50 50 SER CA C 58.800 0.0 1 211 50 50 SER CB C 63.700 0.0 1 212 50 50 SER N N 117.105 0.015 1 213 51 51 GLY H H 8.111 0.001 1 214 51 51 GLY C C 174.337 0.01 1 215 51 51 GLY CA C 45.509 0.009 1 216 51 51 GLY N N 110.409 0.011 1 217 52 52 LEU H H 8.010 0.001 1 218 52 52 LEU C C 177.402 0.003 1 219 52 52 LEU CA C 55.604 0.006 1 220 52 52 LEU CB C 42.300 . 1 221 52 52 LEU N N 121.209 0.018 1 222 53 53 ASN H H 8.391 0.002 1 223 53 53 ASN C C 175.000 . 1 224 53 53 ASN CA C 53.500 . 1 225 53 53 ASN CB C 38.600 . 1 226 53 53 ASN N N 118.592 0.016 1 227 54 54 GLN H H 8.151 0.001 1 228 54 54 GLN C C 175.700 0.0 1 229 54 54 GLN CA C 55.904 0.006 1 230 54 54 GLN CB C 29.547 0.052 1 231 54 54 GLN N N 120.097 0.01 1 232 55 55 ARG H H 8.270 0.001 1 233 55 55 ARG C C 175.900 0.0 1 234 55 55 ARG CA C 56.191 0.019 1 235 55 55 ARG CB C 30.792 0.067 1 236 55 55 ARG N N 122.210 0.021 1 237 56 56 ARG H H 8.388 0.001 1 238 56 56 ARG C C 175.205 0.007 1 239 56 56 ARG CA C 56.180 0.016 1 240 56 56 ARG CB C 30.704 0.006 1 241 56 56 ARG N N 123.802 0.011 1 242 57 57 ILE H H 7.721 0.001 1 243 57 57 ILE C C 172.300 . 1 244 57 57 ILE CA C 62.800 . 1 245 57 57 ILE CB C 39.600 . 1 246 57 57 ILE N N 126.705 0.008 1 stop_ save_