data_16360 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form ; _BMRB_accession_number 16360 _BMRB_flat_file_name bmr16360.str _Entry_type original _Submission_date 2009-06-22 _Accession_date 2009-06-22 _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 Nowakowski Michal . . 2 Bierzynski Andrzej . . 3 Ejchart Andrzej . . 4 Zhukov Igor . . 5 Jaremko Lukasz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 3 T1_relaxation 4 T2_relaxation 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 423 "15N chemical shifts" 105 "T1 relaxation values" 255 "T2 relaxation values" 255 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-30 update author 'new T1 and T2 data' 2010-01-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nowakowski Michal . . 2 Bierzynski Andrzej . . 3 Ejchart Andrzej . . 4 Zhukov Igor . . 5 Jaremko Lukasz . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Calcium binding protein' EF-hand 'N15 nuclear magnetic relaxation' S100 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100A1 (aa) dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $S100A1(aa)_monomer 'subunit i2' $S100A1(aa)_monomer 'subunit 1 without MET' $S100A1(aa)_monomer_without_MET 'subunit i2 without MET' $S100A1(aa)_monomer_without_MET stop_ _System_molecular_weight 21000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Calcium binding' stop_ _Database_query_date . _Details 'non covalent homodimer between two S100A1 subunits' save_ ######################## # Monomeric polymers # ######################## save_S100A1(aa)_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1(aa)_monomer _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'calcium binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDVDAVDKVMK ELDENGDGEVDFQEYVVLVA ALTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 GLY 3 2 SER 4 3 GLU 5 4 LEU 6 5 GLU 7 6 THR 8 7 ALA 9 8 MET 10 9 GLU 11 10 THR 12 11 LEU 13 12 ILE 14 13 ASN 15 14 VAL 16 15 PHE 17 16 HIS 18 17 ALA 19 18 HIS 20 19 SER 21 20 GLY 22 21 LYS 23 22 GLU 24 23 GLY 25 24 ASP 26 25 LYS 27 26 TYR 28 27 LYS 29 28 LEU 30 29 SER 31 30 LYS 32 31 LYS 33 32 GLU 34 33 LEU 35 34 LYS 36 35 GLU 37 36 LEU 38 37 LEU 39 38 GLN 40 39 THR 41 40 GLU 42 41 LEU 43 42 SER 44 43 GLY 45 44 PHE 46 45 LEU 47 46 ASP 48 47 ALA 49 48 GLN 50 49 LYS 51 50 ASP 52 51 VAL 53 52 ASP 54 53 ALA 55 54 VAL 56 55 ASP 57 56 LYS 58 57 VAL 59 58 MET 60 59 LYS 61 60 GLU 62 61 LEU 63 62 ASP 64 63 GLU 65 64 ASN 66 65 GLY 67 66 ASP 68 67 GLY 69 68 GLU 70 69 VAL 71 70 ASP 72 71 PHE 73 72 GLN 74 73 GLU 75 74 TYR 76 75 VAL 77 76 VAL 78 77 LEU 79 78 VAL 80 79 ALA 81 80 ALA 82 81 LEU 83 82 THR 84 83 VAL 85 84 ALA 86 85 CYS 87 86 ASN 88 87 ASN 89 88 PHE 90 89 PHE 91 90 TRP 92 91 GLU 93 92 ASN 94 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 17857 S100A1E32Q_calcium_binding_protein 98.94 93 98.92 100.00 2.70e-58 BMRB 18087 S100A1C85M 98.94 93 98.92 98.92 2.33e-57 BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 98.94 93 98.92 98.92 3.81e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 98.94 93 100.00 100.00 1.18e-58 BMRB 18101 S100A1 100.00 94 100.00 100.00 1.37e-59 BMRB 18230 S100A1_monomer_1 98.94 93 100.00 100.00 1.18e-58 BMRB 18231 S100A1_Ca2+ 98.94 93 100.00 100.00 1.18e-58 BMRB 18545 S100A1C85M 98.94 93 98.92 98.92 2.33e-57 PDB 2JPT "Structural Changes Induced In Apo-s100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol" 98.94 93 97.85 98.92 3.24e-57 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 100.00 100.00 1.37e-59 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 98.94 93 98.92 100.00 2.70e-58 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 98.94 93 98.92 98.92 2.33e-57 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 98.94 93 98.92 98.92 3.81e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 98.94 93 100.00 100.00 1.18e-58 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 98.94 93 100.00 100.00 1.18e-58 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 98.94 93 100.00 100.00 1.18e-58 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 98.94 93 98.92 98.92 2.33e-57 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 98.94 93 98.92 100.00 2.70e-58 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 100.00 100.00 1.37e-59 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 100.00 100.00 1.21e-59 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 100.00 100.00 1.37e-59 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 100.00 100.00 1.37e-59 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 100.00 100.00 1.37e-59 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.37e-59 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 100.00 100.00 1.37e-59 SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.94 98.94 6.11e-59 SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.37e-59 SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.37e-59 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 98.94 98.94 6.11e-59 stop_ save_ save_S100A1(aa)_monomer_without_MET _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1(aa)_monomer_without_MET _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'calcium binding protein' stop_ _Details . _Residue_count 93 _Mol_residue_sequence ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLU 10 THR 11 LEU 12 ILE 13 ASN 14 VAL 15 PHE 16 HIS 17 ALA 18 HIS 19 SER 20 GLY 21 LYS 22 GLU 23 GLY 24 ASP 25 LYS 26 TYR 27 LYS 28 LEU 29 SER 30 LYS 31 LYS 32 GLU 33 LEU 34 LYS 35 GLU 36 LEU 37 LEU 38 GLN 39 THR 40 GLU 41 LEU 42 SER 43 GLY 44 PHE 45 LEU 46 ASP 47 ALA 48 GLN 49 LYS 50 ASP 51 VAL 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 VAL 58 MET 59 LYS 60 GLU 61 LEU 62 ASP 63 GLU 64 ASN 65 GLY 66 ASP 67 GLY 68 GLU 69 VAL 70 ASP 71 PHE 72 GLN 73 GLU 74 TYR 75 VAL 76 VAL 77 LEU 78 VAL 79 ALA 80 ALA 81 LEU 82 THR 83 VAL 84 ALA 85 CYS 86 ASN 87 ASN 88 PHE 89 PHE 90 TRP 91 GLU 92 ASN 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17857 S100A1E32Q_calcium_binding_protein 100.00 93 98.92 100.00 2.75e-58 BMRB 18087 S100A1C85M 100.00 93 98.92 98.92 2.68e-57 BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 100.00 93 98.92 98.92 3.88e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 100.00 93 100.00 100.00 1.35e-58 BMRB 18101 S100A1 100.00 94 100.00 100.00 1.16e-58 BMRB 18230 S100A1_monomer_1 100.00 93 100.00 100.00 1.35e-58 BMRB 18231 S100A1_Ca2+ 100.00 93 100.00 100.00 1.35e-58 BMRB 18545 S100A1C85M 100.00 93 98.92 98.92 2.68e-57 BMRB 4982 S100A1_monomer 100.00 94 97.85 98.92 3.25e-57 PDB 2JPT "Structural Changes Induced In Apo-s100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol" 100.00 93 97.85 98.92 2.62e-57 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 100.00 100.00 1.16e-58 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 100.00 93 98.92 100.00 2.75e-58 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 100.00 93 98.92 98.92 2.68e-57 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 98.92 3.88e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 100.00 100.00 1.35e-58 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 100.00 93 100.00 100.00 1.35e-58 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 100.00 93 100.00 100.00 1.35e-58 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 100.00 93 98.92 98.92 2.68e-57 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 100.00 93 98.92 100.00 2.75e-58 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 100.00 100.00 1.16e-58 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 100.00 100.00 1.16e-58 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 98.92 98.92 4.62e-58 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 98.92 98.92 4.62e-58 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 100.00 100.00 1.18e-58 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 100.00 100.00 1.16e-58 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 98.92 98.92 4.62e-58 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 100.00 100.00 1.16e-58 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 100.00 100.00 1.16e-58 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.16e-58 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 100.00 100.00 1.16e-58 SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 98.92 4.62e-58 SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.16e-58 SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.16e-58 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 98.92 98.92 4.62e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A1(aa)_monomer 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 $S100A1(aa)_monomer 'recombinant technology' . Escherichia coli . pET30a+ 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 $S100A1(aa)_monomer 1 mM '[U-98% 13C; U-98% 15N]' $S100A1(aa)_monomer_without_MET 1 mM '[U-98% 13C; U-98% 15N]' 'sodium azide' 0.1 mM 'natural abundance' TRIS-d11 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A1(aa)_monomer 1 mM '[U-98% 15N]' $S100A1(aa)_monomer_without_MET 1 mM '[U-98% 15N]' 'sodium azide' 0.1 mM 'natural abundance' TRIS(d11) 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 15 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.112 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'processing heteronuclear NMR spectra' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'analysis of 3D heteronuclear spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker AVANCE II' _Field_strength 300 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_(HCA)CO(CA)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(T1)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_based_NOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based NOE' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T1)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_based_NOE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based NOE' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T1)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_based_NOE_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC based NOE' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_HSQC(aromatic)-NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC(aromatic)-NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_HSQC(aliphatic)-NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C HSQC(aliphatic)-NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_HSQC-NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(T1)_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _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 pH 6.8 0.1 pH temperature 310 0.1 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external 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 . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D (HCA)CO(CA)NH' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 'subunit 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 2 GLY HA2 H 4.065 0.02 2 2 1 2 GLY HA3 H 4.192 0.02 2 3 1 2 GLY CA C 44.876 0.30 1 4 2 3 SER H H 8.933 0.02 1 5 2 3 SER HA H 4.653 0.02 1 6 2 3 SER HB2 H 4.057 0.02 2 7 2 3 SER HB3 H 4.071 0.02 2 8 2 3 SER C C 175.530 0.30 1 9 2 3 SER CA C 57.162 0.30 1 10 2 3 SER CB C 65.356 0.30 1 11 2 3 SER N N 118.407 0.30 1 12 3 4 GLU H H 9.211 0.02 1 13 3 4 GLU HA H 4.103 0.02 1 14 3 4 GLU HB2 H 2.049 0.02 2 15 3 4 GLU HB3 H 2.025 0.02 2 16 3 4 GLU HG2 H 2.343 0.02 2 17 3 4 GLU HG3 H 2.429 0.02 2 18 3 4 GLU C C 179.164 0.30 1 19 3 4 GLU CA C 60.559 0.30 1 20 3 4 GLU CB C 29.014 0.30 1 21 3 4 GLU CG C 37.144 0.30 1 22 3 4 GLU N N 122.893 0.30 1 23 4 5 LEU H H 8.851 0.02 1 24 4 5 LEU HA H 4.014 0.02 1 25 4 5 LEU HB2 H 1.628 0.02 2 26 4 5 LEU HB3 H 1.647 0.02 2 27 4 5 LEU HD1 H 0.782 0.02 2 28 4 5 LEU HD2 H 0.980 0.02 2 29 4 5 LEU HG H 1.422 0.02 1 30 4 5 LEU C C 178.352 0.30 1 31 4 5 LEU CA C 58.011 0.30 1 32 4 5 LEU CB C 42.184 0.30 1 33 4 5 LEU CD1 C 26.160 0.30 2 34 4 5 LEU CD2 C 23.860 0.30 2 35 4 5 LEU CG C 26.963 0.30 1 36 4 5 LEU N N 120.846 0.30 1 37 5 6 GLU H H 7.809 0.02 1 38 5 6 GLU HA H 3.244 0.02 1 39 5 6 GLU HB2 H 2.010 0.02 2 40 5 6 GLU HB3 H 1.617 0.02 2 41 5 6 GLU HG2 H 2.213 0.02 2 42 5 6 GLU HG3 H 0.438 0.02 2 43 5 6 GLU C C 179.215 0.30 1 44 5 6 GLU CA C 59.792 0.30 1 45 5 6 GLU CB C 29.249 0.30 1 46 5 6 GLU CG C 37.556 0.30 1 47 5 6 GLU N N 118.557 0.30 1 48 6 7 THR H H 8.383 0.02 1 49 6 7 THR HA H 4.003 0.02 1 50 6 7 THR HB H 4.374 0.02 1 51 6 7 THR HG2 H 1.279 0.02 1 52 6 7 THR C C 176.797 0.30 1 53 6 7 THR CA C 66.673 0.30 1 54 6 7 THR CB C 68.709 0.30 1 55 6 7 THR CG2 C 21.587 0.30 1 56 6 7 THR N N 115.847 0.30 1 57 7 8 ALA H H 8.278 0.02 1 58 7 8 ALA HA H 4.257 0.02 1 59 7 8 ALA HB H 1.667 0.02 1 60 7 8 ALA C C 179.868 0.30 1 61 7 8 ALA CA C 55.629 0.30 1 62 7 8 ALA CB C 18.125 0.30 1 63 7 8 ALA N N 125.755 0.30 1 64 8 9 MET H H 8.097 0.02 1 65 8 9 MET HA H 4.838 0.02 1 66 8 9 MET HB2 H 2.510 0.02 2 67 8 9 MET HB3 H 2.258 0.02 2 68 8 9 MET HE H 2.013 0.02 1 69 8 9 MET HG2 H 2.829 0.02 2 70 8 9 MET HG3 H 2.701 0.02 2 71 8 9 MET C C 179.694 0.30 1 72 8 9 MET CA C 56.675 0.30 1 73 8 9 MET CB C 28.950 0.30 1 74 8 9 MET CE C 14.610 0.30 1 75 8 9 MET CG C 30.748 0.30 1 76 8 9 MET N N 115.116 0.30 1 77 9 10 GLU H H 8.678 0.02 1 78 9 10 GLU HA H 4.090 0.02 1 79 9 10 GLU HB2 H 2.411 0.02 2 80 9 10 GLU HB3 H 2.188 0.02 2 81 9 10 GLU HG2 H 2.388 0.02 2 82 9 10 GLU HG3 H 2.688 0.02 2 83 9 10 GLU C C 179.582 0.30 1 84 9 10 GLU CA C 60.381 0.30 1 85 9 10 GLU CB C 28.892 0.30 1 86 9 10 GLU CG C 36.657 0.30 1 87 9 10 GLU N N 120.490 0.30 1 88 10 11 THR H H 8.429 0.02 1 89 10 11 THR HA H 4.107 0.02 1 90 10 11 THR HB H 4.652 0.02 1 91 10 11 THR HG2 H 1.225 0.02 1 92 10 11 THR C C 175.994 0.30 1 93 10 11 THR CA C 67.386 0.30 1 94 10 11 THR CB C 67.176 0.30 1 95 10 11 THR CG2 C 22.412 0.30 1 96 10 11 THR N N 118.652 0.30 1 97 11 12 LEU H H 8.324 0.02 1 98 11 12 LEU HA H 4.050 0.02 1 99 11 12 LEU HB2 H 2.514 0.02 2 100 11 12 LEU HB3 H 1.738 0.02 2 101 11 12 LEU HD1 H 0.946 0.02 2 102 11 12 LEU HD2 H 0.837 0.02 2 103 11 12 LEU HG H 1.844 0.02 1 104 11 12 LEU C C 181.712 0.30 1 105 11 12 LEU CA C 60.309 0.30 1 106 11 12 LEU CB C 41.980 0.30 1 107 11 12 LEU CD1 C 25.679 0.30 2 108 11 12 LEU CD2 C 24.740 0.30 2 109 11 12 LEU CG C 29.574 0.30 1 110 11 12 LEU N N 121.850 0.30 1 111 12 13 ILE H H 8.447 0.02 1 112 12 13 ILE HA H 3.545 0.02 1 113 12 13 ILE HB H 1.848 0.02 1 114 12 13 ILE HD1 H -0.072 0.02 1 115 12 13 ILE HG12 H 0.151 0.02 2 116 12 13 ILE HG13 H 1.866 0.02 2 117 12 13 ILE HG2 H 0.577 0.02 1 118 12 13 ILE C C 176.211 0.30 1 119 12 13 ILE CA C 66.087 0.30 1 120 12 13 ILE CB C 38.429 0.30 1 121 12 13 ILE CD1 C 16.022 0.30 1 122 12 13 ILE CG1 C 29.423 0.30 1 123 12 13 ILE CG2 C 14.180 0.30 1 124 12 13 ILE N N 121.173 0.30 1 125 13 14 ASN H H 8.607 0.02 1 126 13 14 ASN HA H 4.352 0.02 1 127 13 14 ASN HB2 H 3.043 0.02 2 128 13 14 ASN HB3 H 2.889 0.02 2 129 13 14 ASN HD21 H 7.657 0.02 2 130 13 14 ASN HD22 H 6.884 0.02 2 131 13 14 ASN C C 179.211 0.30 1 132 13 14 ASN CA C 56.661 0.30 1 133 13 14 ASN CB C 38.047 0.30 1 134 13 14 ASN N N 120.400 0.30 1 135 13 14 ASN ND2 N 111.746 0.30 1 136 14 15 VAL H H 8.839 0.02 1 137 14 15 VAL HA H 3.849 0.02 1 138 14 15 VAL HB H 2.183 0.02 1 139 14 15 VAL HG1 H 1.142 0.02 2 140 14 15 VAL HG2 H 1.136 0.02 2 141 14 15 VAL C C 177.308 0.30 1 142 14 15 VAL CA C 66.708 0.30 1 143 14 15 VAL CB C 31.810 0.30 1 144 14 15 VAL CG1 C 22.756 0.30 2 145 14 15 VAL CG2 C 21.929 0.30 2 146 14 15 VAL N N 121.700 0.30 1 147 15 16 PHE H H 7.482 0.02 1 148 15 16 PHE HA H 3.574 0.02 1 149 15 16 PHE HB2 H 3.353 0.02 2 150 15 16 PHE HB3 H 2.867 0.02 2 151 15 16 PHE HD1 H 6.354 0.02 1 152 15 16 PHE HD2 H 6.354 0.02 1 153 15 16 PHE HE1 H 7.226 0.02 1 154 15 16 PHE HE2 H 7.226 0.02 1 155 15 16 PHE HZ H 7.273 0.02 1 156 15 16 PHE C C 177.724 0.30 1 157 15 16 PHE CA C 62.371 0.30 1 158 15 16 PHE CB C 39.497 0.30 1 159 15 16 PHE CD1 C 131.612 0.30 1 160 15 16 PHE CD2 C 131.612 0.30 1 161 15 16 PHE CE1 C 131.433 0.30 1 162 15 16 PHE CE2 C 131.433 0.30 1 163 15 16 PHE CZ C 129.612 0.30 1 164 15 16 PHE N N 120.132 0.30 1 165 16 17 HIS H H 9.213 0.02 1 166 16 17 HIS HA H 5.151 0.02 1 167 16 17 HIS HB2 H 3.090 0.02 2 168 16 17 HIS HB3 H 2.853 0.02 2 169 16 17 HIS HD2 H 6.979 0.02 1 170 16 17 HIS HE1 H 7.877 0.02 5 171 16 17 HIS C C 177.922 0.30 1 172 16 17 HIS CA C 55.586 0.30 1 173 16 17 HIS CB C 30.410 0.30 1 174 16 17 HIS CD2 C 121.269 0.30 1 175 16 17 HIS CE1 C 137.354 0.30 1 176 16 17 HIS N N 118.808 0.30 1 177 17 18 ALA H H 8.119 0.02 1 178 17 18 ALA HA H 3.817 0.02 1 179 17 18 ALA HB H 1.408 0.02 1 180 17 18 ALA C C 178.733 0.30 1 181 17 18 ALA CA C 54.463 0.30 1 182 17 18 ALA CB C 17.670 0.30 1 183 17 18 ALA N N 121.389 0.30 1 184 18 19 HIS H H 7.369 0.02 1 185 18 19 HIS HA H 4.342 0.02 1 186 18 19 HIS HB2 H 3.119 0.02 2 187 18 19 HIS HB3 H 2.743 0.02 2 188 18 19 HIS HD2 H 7.812 0.02 1 189 18 19 HIS HE1 H 8.453 0.02 5 190 18 19 HIS C C 175.762 0.30 1 191 18 19 HIS CA C 57.031 0.30 1 192 18 19 HIS CB C 31.140 0.30 1 193 18 19 HIS CD2 C 122.407 0.30 1 194 18 19 HIS CE1 C 137.063 0.30 1 195 18 19 HIS N N 112.664 0.30 1 196 19 20 SER H H 9.434 0.02 1 197 19 20 SER HA H 4.118 0.02 1 198 19 20 SER HB2 H 3.673 0.02 2 199 19 20 SER HB3 H 2.536 0.02 2 200 19 20 SER C C 176.469 0.30 1 201 19 20 SER CA C 60.778 0.30 1 202 19 20 SER CB C 61.746 0.30 1 203 19 20 SER N N 121.405 0.30 1 204 20 21 GLY H H 8.227 0.02 1 205 20 21 GLY HA2 H 3.891 0.02 2 206 20 21 GLY HA3 H 3.676 0.02 2 207 20 21 GLY C C 175.019 0.30 1 208 20 21 GLY CA C 45.348 0.30 1 209 20 21 GLY N N 107.061 0.30 1 210 21 22 LYS H H 7.282 0.02 1 211 21 22 LYS HA H 3.983 0.02 1 212 21 22 LYS HB2 H 1.774 0.02 2 213 21 22 LYS HB3 H 1.810 0.02 2 214 21 22 LYS HD2 H 1.656 0.02 2 215 21 22 LYS HD3 H 1.627 0.02 2 216 21 22 LYS HE2 H 2.912 0.02 2 217 21 22 LYS HE3 H 2.947 0.02 2 218 21 22 LYS HG2 H 1.318 0.02 2 219 21 22 LYS HG3 H 1.450 0.02 2 220 21 22 LYS C C 176.829 0.30 1 221 21 22 LYS CA C 58.529 0.30 1 222 21 22 LYS CB C 32.836 0.30 1 223 21 22 LYS CD C 29.162 0.30 1 224 21 22 LYS CE C 41.784 0.30 1 225 21 22 LYS CG C 25.312 0.30 1 226 21 22 LYS N N 119.069 0.30 1 227 22 23 GLU H H 7.623 0.02 1 228 22 23 GLU HA H 4.425 0.02 1 229 22 23 GLU HB2 H 2.113 0.02 2 230 22 23 GLU HB3 H 1.908 0.02 2 231 22 23 GLU HG2 H 2.185 0.02 2 232 22 23 GLU HG3 H 2.169 0.02 2 233 22 23 GLU C C 175.530 0.30 1 234 22 23 GLU CA C 55.329 0.30 1 235 22 23 GLU CB C 31.522 0.30 1 236 22 23 GLU CG C 35.873 0.30 1 237 22 23 GLU N N 116.129 0.30 1 238 23 24 GLY H H 8.218 0.02 1 239 23 24 GLY HA2 H 3.978 0.02 2 240 23 24 GLY HA3 H 3.675 0.02 2 241 23 24 GLY C C 174.022 0.30 1 242 23 24 GLY CA C 45.971 0.30 1 243 23 24 GLY N N 108.262 0.30 1 244 24 25 ASP H H 8.321 0.02 1 245 24 25 ASP HA H 4.552 0.02 1 246 24 25 ASP HB2 H 2.766 0.02 2 247 24 25 ASP HB3 H 2.576 0.02 2 248 24 25 ASP C C 177.632 0.30 1 249 24 25 ASP CA C 53.712 0.30 1 250 24 25 ASP CB C 42.561 0.30 1 251 24 25 ASP N N 124.301 0.30 1 252 25 26 LYS H H 8.370 0.02 1 253 25 26 LYS HA H 4.089 0.02 1 254 25 26 LYS HB2 H 1.649 0.02 2 255 25 26 LYS HB3 H 1.503 0.02 2 256 25 26 LYS HD2 H 1.086 0.02 2 257 25 26 LYS HD3 H 1.211 0.02 2 258 25 26 LYS HE2 H 2.219 0.02 2 259 25 26 LYS HE3 H 2.196 0.02 2 260 25 26 LYS HG2 H 0.702 0.02 2 261 25 26 LYS HG3 H 0.095 0.02 2 262 25 26 LYS C C 175.994 0.30 1 263 25 26 LYS CA C 57.674 0.30 1 264 25 26 LYS CB C 32.033 0.30 1 265 25 26 LYS CD C 29.386 0.30 1 266 25 26 LYS CE C 41.750 0.30 1 267 25 26 LYS CG C 22.607 0.30 1 268 25 26 LYS N N 125.318 0.30 1 269 26 27 TYR H H 8.512 0.02 1 270 26 27 TYR HA H 5.077 0.02 1 271 26 27 TYR HB2 H 3.552 0.02 2 272 26 27 TYR HB3 H 2.971 0.02 2 273 26 27 TYR HD1 H 7.129 0.02 1 274 26 27 TYR HD2 H 7.129 0.02 1 275 26 27 TYR HE1 H 6.068 0.02 1 276 26 27 TYR HE2 H 6.068 0.02 1 277 26 27 TYR C C 175.573 0.30 1 278 26 27 TYR CA C 57.434 0.30 1 279 26 27 TYR CB C 37.801 0.30 1 280 26 27 TYR CD1 C 132.428 0.30 1 281 26 27 TYR CD2 C 132.428 0.30 1 282 26 27 TYR CE1 C 117.649 0.30 1 283 26 27 TYR CE2 C 117.649 0.30 1 284 26 27 TYR N N 117.268 0.30 1 285 27 28 LYS H H 7.764 0.02 1 286 27 28 LYS HA H 5.466 0.02 1 287 27 28 LYS HB2 H 1.663 0.02 2 288 27 28 LYS HB3 H 1.784 0.02 2 289 27 28 LYS HD2 H 1.752 0.02 2 290 27 28 LYS HD3 H 1.485 0.02 2 291 27 28 LYS HE2 H 3.035 0.02 2 292 27 28 LYS HE3 H 2.973 0.02 2 293 27 28 LYS HG2 H 1.496 0.02 2 294 27 28 LYS HG3 H 1.272 0.02 2 295 27 28 LYS C C 174.169 0.30 1 296 27 28 LYS CA C 54.029 0.30 1 297 27 28 LYS CB C 37.408 0.30 1 298 27 28 LYS CD C 28.739 0.30 1 299 27 28 LYS CE C 42.371 0.30 1 300 27 28 LYS CG C 24.590 0.30 1 301 27 28 LYS N N 117.837 0.30 1 302 28 29 LEU H H 8.764 0.02 1 303 28 29 LEU HA H 4.734 0.02 1 304 28 29 LEU HB2 H 1.566 0.02 2 305 28 29 LEU HB3 H 0.992 0.02 2 306 28 29 LEU HD1 H 0.560 0.02 2 307 28 29 LEU HD2 H 0.513 0.02 2 308 28 29 LEU HG H 1.560 0.02 1 309 28 29 LEU C C 175.714 0.30 1 310 28 29 LEU CA C 53.142 0.30 1 311 28 29 LEU CB C 46.207 0.30 1 312 28 29 LEU CD1 C 26.036 0.30 2 313 28 29 LEU CD2 C 26.787 0.30 2 314 28 29 LEU CG C 26.080 0.30 1 315 28 29 LEU N N 120.711 0.30 1 316 29 30 SER H H 8.850 0.02 1 317 29 30 SER HA H 5.012 0.02 1 318 29 30 SER HB2 H 4.501 0.02 2 319 29 30 SER HB3 H 4.121 0.02 2 320 29 30 SER C C 175.735 0.30 1 321 29 30 SER CA C 58.005 0.30 1 322 29 30 SER CB C 64.338 0.30 1 323 29 30 SER N N 120.434 0.30 1 324 30 31 LYS H H 8.824 0.02 1 325 30 31 LYS HA H 3.856 0.02 1 326 30 31 LYS HB2 H 2.206 0.02 2 327 30 31 LYS HB3 H 1.874 0.02 2 328 30 31 LYS HD2 H 1.934 0.02 2 329 30 31 LYS HD3 H 1.946 0.02 2 330 30 31 LYS HE2 H 2.738 0.02 2 331 30 31 LYS HE3 H 2.728 0.02 2 332 30 31 LYS HG2 H 1.507 0.02 2 333 30 31 LYS HG3 H 1.460 0.02 2 334 30 31 LYS C C 178.389 0.30 1 335 30 31 LYS CA C 61.621 0.30 1 336 30 31 LYS CB C 32.013 0.30 1 337 30 31 LYS CD C 29.881 0.30 1 338 30 31 LYS CE C 42.136 0.30 1 339 30 31 LYS CG C 24.622 0.30 1 340 30 31 LYS N N 124.299 0.30 1 341 31 32 LYS H H 8.719 0.02 1 342 31 32 LYS HA H 4.154 0.02 1 343 31 32 LYS HB2 H 1.890 0.02 2 344 31 32 LYS HB3 H 1.732 0.02 2 345 31 32 LYS HD2 H 1.604 0.02 2 346 31 32 LYS HD3 H 1.664 0.02 2 347 31 32 LYS HE2 H 2.948 0.02 2 348 31 32 LYS HE3 H 2.964 0.02 2 349 31 32 LYS HG2 H 1.466 0.02 2 350 31 32 LYS HG3 H 1.447 0.02 2 351 31 32 LYS C C 179.016 0.30 1 352 31 32 LYS CA C 59.478 0.30 1 353 31 32 LYS CB C 32.443 0.30 1 354 31 32 LYS CD C 29.413 0.30 1 355 31 32 LYS CE C 42.089 0.30 1 356 31 32 LYS CG C 24.417 0.30 1 357 31 32 LYS N N 120.034 0.30 1 358 32 33 GLU H H 7.748 0.02 1 359 32 33 GLU HA H 4.073 0.02 1 360 32 33 GLU HB2 H 2.216 0.02 2 361 32 33 GLU HB3 H 2.099 0.02 2 362 32 33 GLU HG2 H 2.357 0.02 2 363 32 33 GLU HG3 H 2.262 0.02 2 364 32 33 GLU C C 179.139 0.30 1 365 32 33 GLU CA C 58.411 0.30 1 366 32 33 GLU CB C 29.159 0.30 1 367 32 33 GLU CG C 36.881 0.30 1 368 32 33 GLU N N 121.382 0.30 1 369 33 34 LEU H H 8.863 0.02 1 370 33 34 LEU HA H 3.990 0.02 1 371 33 34 LEU HB2 H 2.254 0.02 2 372 33 34 LEU HB3 H 1.388 0.02 2 373 33 34 LEU HD1 H 1.171 0.02 2 374 33 34 LEU HD2 H 1.089 0.02 2 375 33 34 LEU HG H 1.621 0.02 1 376 33 34 LEU C C 177.425 0.30 1 377 33 34 LEU CA C 57.317 0.30 1 378 33 34 LEU CB C 40.519 0.30 1 379 33 34 LEU CD1 C 24.345 0.30 2 380 33 34 LEU CD2 C 27.988 0.30 2 381 33 34 LEU CG C 26.937 0.30 1 382 33 34 LEU N N 121.599 0.30 1 383 34 35 LYS H H 8.406 0.02 1 384 34 35 LYS HA H 3.610 0.02 1 385 34 35 LYS HB2 H 2.045 0.02 2 386 34 35 LYS HB3 H 1.814 0.02 2 387 34 35 LYS HD2 H 1.714 0.02 2 388 34 35 LYS HD3 H 1.555 0.02 2 389 34 35 LYS HE2 H 2.880 0.02 2 390 34 35 LYS HE3 H 2.875 0.02 2 391 34 35 LYS HG2 H 1.444 0.02 2 392 34 35 LYS HG3 H 1.319 0.02 2 393 34 35 LYS C C 177.663 0.30 1 394 34 35 LYS CA C 60.992 0.30 1 395 34 35 LYS CB C 31.408 0.30 1 396 34 35 LYS CD C 29.831 0.30 1 397 34 35 LYS CE C 42.359 0.30 1 398 34 35 LYS CG C 25.542 0.30 1 399 34 35 LYS N N 120.392 0.30 1 400 35 36 GLU H H 7.173 0.02 1 401 35 36 GLU HA H 4.047 0.02 1 402 35 36 GLU HB2 H 2.077 0.02 2 403 35 36 GLU HB3 H 2.147 0.02 2 404 35 36 GLU HG2 H 2.380 0.02 2 405 35 36 GLU HG3 H 2.257 0.02 2 406 35 36 GLU C C 179.156 0.30 1 407 35 36 GLU CA C 59.423 0.30 1 408 35 36 GLU CB C 29.122 0.30 1 409 35 36 GLU CG C 36.319 0.30 1 410 35 36 GLU N N 117.190 0.30 1 411 36 37 LEU H H 8.244 0.02 1 412 36 37 LEU HA H 3.744 0.02 1 413 36 37 LEU HB2 H 1.887 0.02 2 414 36 37 LEU HB3 H 0.987 0.02 2 415 36 37 LEU HD1 H 0.522 0.02 2 416 36 37 LEU HD2 H 0.675 0.02 2 417 36 37 LEU HG H 1.171 0.02 1 418 36 37 LEU C C 178.799 0.30 1 419 36 37 LEU CA C 59.082 0.30 1 420 36 37 LEU CB C 42.225 0.30 1 421 36 37 LEU CD1 C 27.301 0.30 2 422 36 37 LEU CD2 C 23.939 0.30 2 423 36 37 LEU CG C 27.888 0.30 1 424 36 37 LEU N N 122.831 0.30 1 425 37 38 LEU H H 8.784 0.02 1 426 37 38 LEU HA H 3.681 0.02 1 427 37 38 LEU HB2 H 1.885 0.02 2 428 37 38 LEU HB3 H 1.074 0.02 2 429 37 38 LEU HD1 H 0.715 0.02 2 430 37 38 LEU HD2 H 0.692 0.02 2 431 37 38 LEU HG H 2.031 0.02 1 432 37 38 LEU C C 178.121 0.30 1 433 37 38 LEU CA C 58.343 0.30 1 434 37 38 LEU CB C 41.517 0.30 1 435 37 38 LEU CD1 C 22.685 0.30 2 436 37 38 LEU CD2 C 26.127 0.30 2 437 37 38 LEU CG C 25.879 0.30 1 438 37 38 LEU N N 120.011 0.30 1 439 38 39 GLN H H 8.077 0.02 1 440 38 39 GLN HA H 3.748 0.02 1 441 38 39 GLN HB2 H 2.164 0.02 2 442 38 39 GLN HB3 H 1.976 0.02 2 443 38 39 GLN HE21 H 7.177 0.02 2 444 38 39 GLN HE22 H 6.780 0.02 2 445 38 39 GLN HG2 H 2.562 0.02 2 446 38 39 GLN HG3 H 2.188 0.02 2 447 38 39 GLN C C 177.549 0.30 1 448 38 39 GLN CA C 58.866 0.30 1 449 38 39 GLN CB C 28.940 0.30 1 450 38 39 GLN CG C 35.106 0.30 1 451 38 39 GLN N N 113.388 0.30 1 452 38 39 GLN NE2 N 110.387 0.30 1 453 39 40 THR H H 7.701 0.02 1 454 39 40 THR HA H 4.281 0.02 1 455 39 40 THR HB H 4.221 0.02 1 456 39 40 THR HG2 H 1.280 0.02 1 457 39 40 THR C C 176.841 0.30 1 458 39 40 THR CA C 64.688 0.30 1 459 39 40 THR CB C 69.773 0.30 1 460 39 40 THR CG2 C 21.645 0.30 1 461 39 40 THR N N 109.957 0.30 1 462 40 41 GLU H H 8.985 0.02 1 463 40 41 GLU HA H 4.704 0.02 1 464 40 41 GLU HB2 H 2.349 0.02 2 465 40 41 GLU HB3 H 1.711 0.02 2 466 40 41 GLU HG2 H 2.610 0.02 2 467 40 41 GLU HG3 H 2.256 0.02 2 468 40 41 GLU C C 177.085 0.30 1 469 40 41 GLU CA C 56.947 0.30 1 470 40 41 GLU CB C 30.269 0.30 1 471 40 41 GLU CG C 35.127 0.30 1 472 40 41 GLU N N 118.459 0.30 1 473 41 42 LEU H H 7.737 0.02 1 474 41 42 LEU HA H 5.100 0.02 1 475 41 42 LEU HB2 H 1.940 0.02 2 476 41 42 LEU HB3 H 1.740 0.02 2 477 41 42 LEU HD1 H 0.839 0.02 2 478 41 42 LEU HD2 H 0.705 0.02 2 479 41 42 LEU HG H 1.549 0.02 1 480 41 42 LEU C C 177.681 0.30 1 481 41 42 LEU CA C 53.303 0.30 1 482 41 42 LEU CB C 42.143 0.30 1 483 41 42 LEU CD1 C 27.164 0.30 2 484 41 42 LEU CD2 C 24.712 0.30 2 485 41 42 LEU CG C 27.954 0.30 1 486 41 42 LEU N N 119.195 0.30 1 487 42 43 SER H H 6.895 0.02 1 488 42 43 SER HA H 3.873 0.02 1 489 42 43 SER HB2 H 4.105 0.02 2 490 42 43 SER HB3 H 4.008 0.02 2 491 42 43 SER C C 176.428 0.30 1 492 42 43 SER CA C 61.833 0.30 1 493 42 43 SER CB C 62.922 0.30 1 494 42 43 SER N N 112.902 0.30 1 495 43 44 GLY H H 9.247 0.02 1 496 43 44 GLY HA2 H 4.033 0.02 2 497 43 44 GLY HA3 H 3.965 0.02 2 498 43 44 GLY C C 178.077 0.30 1 499 43 44 GLY CA C 46.844 0.30 1 500 43 44 GLY N N 114.401 0.30 1 501 44 45 PHE H H 8.279 0.02 1 502 44 45 PHE HA H 4.564 0.02 1 503 44 45 PHE HB2 H 3.445 0.02 2 504 44 45 PHE HB3 H 3.138 0.02 2 505 44 45 PHE HD1 H 7.156 0.02 1 506 44 45 PHE HD2 H 7.156 0.02 1 507 44 45 PHE HE1 H 7.611 0.02 1 508 44 45 PHE HE2 H 7.611 0.02 1 509 44 45 PHE HZ H 7.399 0.02 1 510 44 45 PHE C C 178.166 0.30 1 511 44 45 PHE CA C 57.568 0.30 1 512 44 45 PHE CB C 36.028 0.30 1 513 44 45 PHE CD1 C 130.023 0.30 1 514 44 45 PHE CD2 C 130.023 0.30 1 515 44 45 PHE CE1 C 132.110 0.30 1 516 44 45 PHE CE2 C 132.110 0.30 1 517 44 45 PHE CZ C 128.612 0.30 1 518 44 45 PHE N N 124.300 0.30 1 519 45 46 LEU H H 8.591 0.02 1 520 45 46 LEU HA H 4.155 0.02 1 521 45 46 LEU HB2 H 1.844 0.02 2 522 45 46 LEU HB3 H 1.511 0.02 2 523 45 46 LEU HD1 H 0.750 0.02 2 524 45 46 LEU HD2 H 0.855 0.02 2 525 45 46 LEU HG H 1.863 0.02 1 526 45 46 LEU C C 179.073 0.30 1 527 45 46 LEU CA C 57.472 0.30 1 528 45 46 LEU CB C 41.365 0.30 1 529 45 46 LEU CD1 C 26.159 0.30 2 530 45 46 LEU CD2 C 23.565 0.30 2 531 45 46 LEU CG C 27.283 0.30 1 532 45 46 LEU N N 116.148 0.30 1 533 46 47 ASP H H 7.714 0.02 1 534 46 47 ASP HA H 4.700 0.02 1 535 46 47 ASP HB2 H 2.843 0.02 2 536 46 47 ASP HB3 H 2.731 0.02 2 537 46 47 ASP C C 176.154 0.30 1 538 46 47 ASP CA C 55.912 0.30 1 539 46 47 ASP CB C 41.564 0.30 1 540 46 47 ASP N N 119.894 0.30 1 541 47 48 ALA H H 7.703 0.02 1 542 47 48 ALA HA H 4.570 0.02 1 543 47 48 ALA HB H 1.356 0.02 1 544 47 48 ALA C C 176.220 0.30 1 545 47 48 ALA CA C 50.718 0.30 1 546 47 48 ALA CB C 18.860 0.30 1 547 47 48 ALA N N 123.996 0.30 1 548 48 49 GLN H H 7.566 0.02 1 549 48 49 GLN HA H 4.096 0.02 1 550 48 49 GLN HB2 H 1.967 0.02 2 551 48 49 GLN HB3 H 1.743 0.02 2 552 48 49 GLN HE21 H 7.638 0.02 2 553 48 49 GLN HE22 H 6.377 0.02 2 554 48 49 GLN HG2 H 2.308 0.02 2 555 48 49 GLN HG3 H 2.454 0.02 2 556 48 49 GLN C C 175.907 0.30 1 557 48 49 GLN CA C 57.130 0.30 1 558 48 49 GLN CB C 30.545 0.30 1 559 48 49 GLN CG C 33.287 0.30 1 560 48 49 GLN N N 117.155 0.30 1 561 48 49 GLN NE2 N 107.568 0.30 1 562 49 50 LYS H H 7.965 0.02 1 563 49 50 LYS HA H 4.134 0.02 1 564 49 50 LYS HB2 H 0.407 0.02 2 565 49 50 LYS HB3 H 0.323 0.02 2 566 49 50 LYS HD2 H 1.244 0.02 2 567 49 50 LYS HD3 H 1.169 0.02 2 568 49 50 LYS HE2 H 2.706 0.02 2 569 49 50 LYS HE3 H 2.765 0.02 2 570 49 50 LYS HG2 H 0.833 0.02 2 571 49 50 LYS HG3 H 0.999 0.02 2 572 49 50 LYS C C 176.183 0.30 1 573 49 50 LYS CA C 56.383 0.30 1 574 49 50 LYS CB C 31.073 0.30 1 575 49 50 LYS CD C 27.986 0.30 1 576 49 50 LYS CE C 42.491 0.30 1 577 49 50 LYS CG C 25.057 0.30 1 578 49 50 LYS N N 121.288 0.30 1 579 50 51 ASP H H 7.502 0.02 1 580 50 51 ASP HA H 4.662 0.02 1 581 50 51 ASP HB2 H 3.035 0.02 2 582 50 51 ASP HB3 H 2.619 0.02 2 583 50 51 ASP C C 175.473 0.30 1 584 50 51 ASP CA C 51.817 0.30 1 585 50 51 ASP CB C 39.836 0.30 1 586 50 51 ASP N N 119.094 0.30 1 587 51 52 VAL H H 7.621 0.02 1 588 51 52 VAL HA H 3.846 0.02 1 589 51 52 VAL HB H 1.979 0.02 1 590 51 52 VAL HG1 H 0.907 0.02 2 591 51 52 VAL HG2 H 0.908 0.02 2 592 51 52 VAL C C 178.169 0.30 1 593 51 52 VAL CA C 64.806 0.30 1 594 51 52 VAL CB C 31.925 0.30 1 595 51 52 VAL CG1 C 21.002 0.30 2 596 51 52 VAL CG2 C 20.950 0.30 2 597 51 52 VAL N N 121.917 0.30 1 598 52 53 ASP H H 8.078 0.02 1 599 52 53 ASP HA H 4.350 0.02 1 600 52 53 ASP HB2 H 2.765 0.02 2 601 52 53 ASP HB3 H 2.585 0.02 2 602 52 53 ASP C C 178.438 0.30 1 603 52 53 ASP CA C 57.389 0.30 1 604 52 53 ASP CB C 40.983 0.30 1 605 52 53 ASP N N 119.579 0.30 1 606 53 54 ALA H H 7.529 0.02 1 607 53 54 ALA HA H 4.007 0.02 1 608 53 54 ALA HB H 1.413 0.02 1 609 53 54 ALA C C 180.610 0.30 1 610 53 54 ALA CA C 54.658 0.30 1 611 53 54 ALA CB C 18.755 0.30 1 612 53 54 ALA N N 122.097 0.30 1 613 54 55 VAL H H 7.283 0.02 1 614 54 55 VAL HA H 3.331 0.02 1 615 54 55 VAL HB H 2.114 0.02 1 616 54 55 VAL HG1 H 0.799 0.02 2 617 54 55 VAL HG2 H 0.811 0.02 2 618 54 55 VAL C C 177.739 0.30 1 619 54 55 VAL CA C 66.540 0.30 1 620 54 55 VAL CB C 31.733 0.30 1 621 54 55 VAL CG1 C 21.857 0.30 2 622 54 55 VAL CG2 C 22.447 0.30 2 623 54 55 VAL N N 117.822 0.30 1 624 55 56 ASP H H 8.468 0.02 1 625 55 56 ASP HA H 4.269 0.02 1 626 55 56 ASP HB2 H 2.764 0.02 2 627 55 56 ASP HB3 H 2.575 0.02 2 628 55 56 ASP C C 178.498 0.30 1 629 55 56 ASP CA C 57.553 0.30 1 630 55 56 ASP CB C 41.179 0.30 1 631 55 56 ASP N N 119.602 0.30 1 632 56 57 LYS H H 7.922 0.02 1 633 56 57 LYS HA H 3.921 0.02 1 634 56 57 LYS HB2 H 1.894 0.02 2 635 56 57 LYS HB3 H 1.846 0.02 2 636 56 57 LYS HD2 H 1.634 0.02 2 637 56 57 LYS HD3 H 1.643 0.02 2 638 56 57 LYS HE2 H 2.952 0.02 2 639 56 57 LYS HE3 H 2.946 0.02 2 640 56 57 LYS HG2 H 1.520 0.02 2 641 56 57 LYS HG3 H 1.381 0.02 2 642 56 57 LYS C C 179.507 0.30 1 643 56 57 LYS CA C 59.847 0.30 1 644 56 57 LYS CB C 32.569 0.30 1 645 56 57 LYS CD C 29.317 0.30 1 646 56 57 LYS CE C 42.181 0.30 1 647 56 57 LYS CG C 25.223 0.30 1 648 56 57 LYS N N 117.885 0.30 1 649 57 58 VAL H H 7.282 0.02 1 650 57 58 VAL HA H 3.701 0.02 1 651 57 58 VAL HB H 2.220 0.02 1 652 57 58 VAL HG1 H 1.020 0.02 2 653 57 58 VAL HG2 H 0.908 0.02 2 654 57 58 VAL C C 177.928 0.30 1 655 57 58 VAL CA C 66.140 0.30 1 656 57 58 VAL CB C 32.136 0.30 1 657 57 58 VAL CG1 C 22.403 0.30 2 658 57 58 VAL CG2 C 21.023 0.30 2 659 57 58 VAL N N 119.159 0.30 1 660 58 59 MET H H 8.326 0.02 1 661 58 59 MET HA H 4.113 0.02 1 662 58 59 MET HB2 H 2.272 0.02 2 663 58 59 MET HB3 H 1.880 0.02 2 664 58 59 MET HE H 1.973 0.02 1 665 58 59 MET HG2 H 2.837 0.02 2 666 58 59 MET HG3 H 2.818 0.02 2 667 58 59 MET C C 178.983 0.30 1 668 58 59 MET CA C 57.934 0.30 1 669 58 59 MET CB C 31.300 0.30 1 670 58 59 MET CE C 18.208 0.30 1 671 58 59 MET CG C 33.352 0.30 1 672 58 59 MET N N 115.887 0.30 1 673 59 60 LYS H H 8.577 0.02 1 674 59 60 LYS HA H 4.058 0.02 1 675 59 60 LYS HB2 H 1.879 0.02 2 676 59 60 LYS HB3 H 1.873 0.02 2 677 59 60 LYS HD2 H 1.614 0.02 2 678 59 60 LYS HD3 H 1.639 0.02 2 679 59 60 LYS HE2 H 2.955 0.02 2 680 59 60 LYS HE3 H 2.938 0.02 2 681 59 60 LYS HG2 H 1.630 0.02 2 682 59 60 LYS HG3 H 1.384 0.02 2 683 59 60 LYS C C 179.091 0.30 1 684 59 60 LYS CA C 59.320 0.30 1 685 59 60 LYS CB C 32.430 0.30 1 686 59 60 LYS CD C 29.198 0.30 1 687 59 60 LYS CE C 42.042 0.30 1 688 59 60 LYS CG C 25.237 0.30 1 689 59 60 LYS N N 118.864 0.30 1 690 60 61 GLU H H 7.443 0.02 1 691 60 61 GLU HA H 4.028 0.02 1 692 60 61 GLU HB2 H 2.187 0.02 2 693 60 61 GLU HB3 H 2.104 0.02 2 694 60 61 GLU HG2 H 2.262 0.02 2 695 60 61 GLU HG3 H 2.374 0.02 2 696 60 61 GLU C C 179.106 0.30 1 697 60 61 GLU CA C 59.648 0.30 1 698 60 61 GLU CB C 28.833 0.30 1 699 60 61 GLU CG C 36.251 0.30 1 700 60 61 GLU N N 119.818 0.30 1 701 61 62 LEU H H 7.591 0.02 1 702 61 62 LEU HA H 3.942 0.02 1 703 61 62 LEU HB2 H 1.849 0.02 2 704 61 62 LEU HB3 H 1.495 0.02 2 705 61 62 LEU HD1 H 0.786 0.02 2 706 61 62 LEU HD2 H 0.827 0.02 2 707 61 62 LEU C C 177.940 0.30 1 708 61 62 LEU CA C 57.293 0.30 1 709 61 62 LEU CB C 40.851 0.30 1 710 61 62 LEU CD1 C 26.230 0.30 2 711 61 62 LEU CD2 C 22.467 0.30 2 712 61 62 LEU CG C 26.230 0.30 1 713 61 62 LEU N N 116.910 0.30 1 714 62 63 ASP H H 7.547 0.02 1 715 62 63 ASP HA H 4.462 0.02 1 716 62 63 ASP HB2 H 2.704 0.02 2 717 62 63 ASP HB3 H 2.687 0.02 2 718 62 63 ASP C C 178.883 0.30 1 719 62 63 ASP CA C 56.168 0.30 1 720 62 63 ASP CB C 41.757 0.30 1 721 62 63 ASP N N 115.928 0.30 1 722 63 64 GLU H H 8.086 0.02 1 723 63 64 GLU HA H 4.102 0.02 1 724 63 64 GLU HB2 H 2.027 0.02 2 725 63 64 GLU HB3 H 2.011 0.02 2 726 63 64 GLU HG2 H 2.406 0.02 2 727 63 64 GLU HG3 H 2.245 0.02 2 728 63 64 GLU C C 176.964 0.30 1 729 63 64 GLU CA C 58.057 0.30 1 730 63 64 GLU CB C 30.097 0.30 1 731 63 64 GLU CG C 36.463 0.30 1 732 63 64 GLU N N 118.863 0.30 1 733 64 65 ASN H H 7.707 0.02 1 734 64 65 ASN HA H 5.130 0.02 1 735 64 65 ASN HB2 H 2.902 0.02 2 736 64 65 ASN HB3 H 2.658 0.02 2 737 64 65 ASN HD21 H 8.021 0.02 2 738 64 65 ASN HD22 H 6.999 0.02 2 739 64 65 ASN C C 176.250 0.30 1 740 64 65 ASN CA C 52.069 0.30 1 741 64 65 ASN CB C 38.706 0.30 1 742 64 65 ASN N N 117.679 0.30 1 743 64 65 ASN ND2 N 114.511 0.30 1 744 65 66 GLY H H 7.716 0.02 1 745 65 66 GLY HA2 H 3.950 0.02 2 746 65 66 GLY HA3 H 3.968 0.02 2 747 65 66 GLY C C 174.084 0.30 1 748 65 66 GLY CA C 47.937 0.30 1 749 65 66 GLY N N 107.009 0.30 1 750 66 67 ASP H H 8.277 0.02 1 751 66 67 ASP HA H 4.812 0.02 1 752 66 67 ASP HB2 H 2.771 0.02 2 753 66 67 ASP HB3 H 2.663 0.02 2 754 66 67 ASP C C 177.865 0.30 1 755 66 67 ASP CA C 54.153 0.30 1 756 66 67 ASP CB C 40.724 0.30 1 757 66 67 ASP N N 115.591 0.30 1 758 67 68 GLY H H 8.222 0.02 1 759 67 68 GLY HA2 H 4.193 0.02 2 760 67 68 GLY HA3 H 3.844 0.02 2 761 67 68 GLY C C 172.411 0.30 1 762 67 68 GLY CA C 45.008 0.30 1 763 67 68 GLY N N 109.024 0.30 1 764 68 69 GLU H H 8.420 0.02 1 765 68 69 GLU HA H 5.197 0.02 1 766 68 69 GLU HB2 H 1.904 0.02 2 767 68 69 GLU HB3 H 1.892 0.02 2 768 68 69 GLU HG2 H 2.230 0.02 2 769 68 69 GLU HG3 H 2.060 0.02 2 770 68 69 GLU C C 176.142 0.30 1 771 68 69 GLU CA C 55.084 0.30 1 772 68 69 GLU CB C 33.871 0.30 1 773 68 69 GLU CG C 36.171 0.30 1 774 68 69 GLU N N 117.573 0.30 1 775 69 70 VAL H H 9.154 0.02 1 776 69 70 VAL HA H 4.924 0.02 1 777 69 70 VAL HB H 2.425 0.02 1 778 69 70 VAL HG1 H 0.978 0.02 2 779 69 70 VAL HG2 H 0.899 0.02 2 780 69 70 VAL C C 174.416 0.30 1 781 69 70 VAL CA C 59.325 0.30 1 782 69 70 VAL CB C 34.978 0.30 1 783 69 70 VAL CG1 C 20.189 0.30 2 784 69 70 VAL CG2 C 22.358 0.30 2 785 69 70 VAL N N 115.557 0.30 1 786 70 71 ASP H H 8.246 0.02 1 787 70 71 ASP HA H 5.530 0.02 1 788 70 71 ASP HB2 H 3.521 0.02 2 789 70 71 ASP HB3 H 2.734 0.02 2 790 70 71 ASP C C 176.130 0.30 1 791 70 71 ASP CA C 51.212 0.30 1 792 70 71 ASP CB C 42.840 0.30 1 793 70 71 ASP N N 120.978 0.30 1 794 71 72 PHE H H 9.433 0.02 1 795 71 72 PHE HA H 3.455 0.02 1 796 71 72 PHE HB2 H 2.765 0.02 2 797 71 72 PHE HB3 H 2.718 0.02 2 798 71 72 PHE HD1 H 6.484 0.02 1 799 71 72 PHE HD2 H 6.484 0.02 1 800 71 72 PHE HE1 H 7.011 0.02 1 801 71 72 PHE HE2 H 7.011 0.02 1 802 71 72 PHE HZ H 7.062 0.02 1 803 71 72 PHE C C 176.732 0.30 1 804 71 72 PHE CA C 61.579 0.30 1 805 71 72 PHE CB C 40.405 0.30 1 806 71 72 PHE CD1 C 132.488 0.30 1 807 71 72 PHE CD2 C 132.488 0.30 1 808 71 72 PHE CE1 C 130.561 0.30 1 809 71 72 PHE CE2 C 130.561 0.30 1 810 71 72 PHE CZ C 128.926 0.30 1 811 71 72 PHE N N 119.170 0.30 1 812 72 73 GLN H H 8.100 0.02 1 813 72 73 GLN HA H 3.427 0.02 1 814 72 73 GLN HB2 H 2.132 0.02 2 815 72 73 GLN HB3 H 2.108 0.02 2 816 72 73 GLN HE21 H 7.645 0.02 2 817 72 73 GLN HE22 H 6.792 0.02 2 818 72 73 GLN HG2 H 2.131 0.02 2 819 72 73 GLN HG3 H 2.283 0.02 2 820 72 73 GLN C C 177.434 0.30 1 821 72 73 GLN CA C 60.731 0.30 1 822 72 73 GLN CB C 28.775 0.30 1 823 72 73 GLN CG C 36.325 0.30 1 824 72 73 GLN N N 116.606 0.30 1 825 72 73 GLN NE2 N 110.899 0.30 1 826 73 74 GLU H H 8.173 0.02 1 827 73 74 GLU HA H 3.967 0.02 1 828 73 74 GLU HB2 H 2.314 0.02 2 829 73 74 GLU HB3 H 1.962 0.02 2 830 73 74 GLU HG2 H 2.237 0.02 2 831 73 74 GLU HG3 H 2.487 0.02 2 832 73 74 GLU C C 178.929 0.30 1 833 73 74 GLU CA C 59.316 0.30 1 834 73 74 GLU CB C 30.174 0.30 1 835 73 74 GLU CG C 36.644 0.30 1 836 73 74 GLU N N 119.636 0.30 1 837 74 75 TYR H H 8.184 0.02 1 838 74 75 TYR HA H 4.306 0.02 1 839 74 75 TYR HB2 H 3.335 0.02 2 840 74 75 TYR HB3 H 3.099 0.02 2 841 74 75 TYR HD1 H 6.956 0.02 1 842 74 75 TYR HD2 H 6.956 0.02 1 843 74 75 TYR HE1 H 6.511 0.02 1 844 74 75 TYR HE2 H 6.511 0.02 1 845 74 75 TYR C C 175.558 0.30 1 846 74 75 TYR CA C 60.327 0.30 1 847 74 75 TYR CB C 36.818 0.30 1 848 74 75 TYR CD1 C 134.841 0.30 1 849 74 75 TYR CD2 C 134.841 0.30 1 850 74 75 TYR CE1 C 117.777 0.30 1 851 74 75 TYR CE2 C 117.777 0.30 1 852 74 75 TYR N N 122.138 0.30 1 853 75 76 VAL H H 7.942 0.02 1 854 75 76 VAL HA H 2.661 0.02 1 855 75 76 VAL HB H 1.607 0.02 1 856 75 76 VAL HG1 H 0.399 0.02 2 857 75 76 VAL HG2 H 0.191 0.02 2 858 75 76 VAL C C 177.431 0.30 1 859 75 76 VAL CA C 66.897 0.30 1 860 75 76 VAL CB C 30.444 0.30 1 861 75 76 VAL CG1 C 22.280 0.30 2 862 75 76 VAL CG2 C 23.531 0.30 2 863 75 76 VAL N N 120.019 0.30 1 864 76 77 VAL H H 7.528 0.02 1 865 76 77 VAL HA H 3.339 0.02 1 866 76 77 VAL HB H 2.157 0.02 1 867 76 77 VAL HG1 H 0.989 0.02 2 868 76 77 VAL HG2 H 0.861 0.02 2 869 76 77 VAL C C 178.974 0.30 1 870 76 77 VAL CA C 66.848 0.30 1 871 76 77 VAL CB C 31.585 0.30 1 872 76 77 VAL CG1 C 23.589 0.30 2 873 76 77 VAL CG2 C 20.886 0.30 2 874 76 77 VAL N N 119.242 0.30 1 875 77 78 LEU H H 7.774 0.02 1 876 77 78 LEU HA H 4.161 0.02 1 877 77 78 LEU HB2 H 1.973 0.02 2 878 77 78 LEU HB3 H 1.288 0.02 2 879 77 78 LEU HD1 H 0.922 0.02 2 880 77 78 LEU HD2 H 0.891 0.02 2 881 77 78 LEU C C 179.240 0.30 1 882 77 78 LEU CA C 58.324 0.30 1 883 77 78 LEU CB C 41.950 0.30 1 884 77 78 LEU CD1 C 26.417 0.30 2 885 77 78 LEU CD2 C 23.428 0.30 2 886 77 78 LEU CG C 26.484 0.30 1 887 77 78 LEU N N 121.370 0.30 1 888 78 79 VAL H H 8.341 0.02 1 889 78 79 VAL HA H 3.437 0.02 1 890 78 79 VAL HB H 1.834 0.02 1 891 78 79 VAL HG1 H 0.903 0.02 2 892 78 79 VAL HG2 H 0.613 0.02 2 893 78 79 VAL C C 180.664 0.30 1 894 78 79 VAL CA C 67.245 0.30 1 895 78 79 VAL CB C 31.431 0.30 1 896 78 79 VAL CG1 C 22.796 0.30 2 897 78 79 VAL CG2 C 23.798 0.30 2 898 78 79 VAL N N 119.375 0.30 1 899 79 80 ALA H H 9.026 0.02 1 900 79 80 ALA HA H 4.018 0.02 1 901 79 80 ALA HB H 1.433 0.02 1 902 79 80 ALA C C 178.296 0.30 1 903 79 80 ALA CA C 56.013 0.30 1 904 79 80 ALA CB C 17.940 0.30 1 905 79 80 ALA N N 125.031 0.30 1 906 80 81 ALA H H 8.326 0.02 1 907 80 81 ALA HA H 3.990 0.02 1 908 80 81 ALA HB H 1.508 0.02 1 909 80 81 ALA C C 181.679 0.30 1 910 80 81 ALA CA C 55.272 0.30 1 911 80 81 ALA CB C 17.531 0.30 1 912 80 81 ALA N N 121.873 0.30 1 913 81 82 LEU H H 8.044 0.02 1 914 81 82 LEU HA H 4.035 0.02 1 915 81 82 LEU HB2 H 2.001 0.02 2 916 81 82 LEU HB3 H 1.362 0.02 2 917 81 82 LEU HD1 H 0.931 0.02 2 918 81 82 LEU HD2 H 0.894 0.02 2 919 81 82 LEU C C 178.525 0.30 1 920 81 82 LEU CA C 57.676 0.30 1 921 81 82 LEU CB C 41.816 0.30 1 922 81 82 LEU CD1 C 27.556 0.30 2 923 81 82 LEU CD2 C 24.679 0.30 2 924 81 82 LEU CG C 27.562 0.30 1 925 81 82 LEU N N 117.593 0.30 1 926 82 83 THR H H 8.301 0.02 1 927 82 83 THR HA H 3.656 0.02 1 928 82 83 THR HB H 4.646 0.02 1 929 82 83 THR HG2 H 1.175 0.02 1 930 82 83 THR C C 176.690 0.30 1 931 82 83 THR CA C 68.843 0.30 1 932 82 83 THR CB C 67.654 0.30 1 933 82 83 THR CG2 C 21.770 0.30 1 934 82 83 THR N N 117.503 0.30 1 935 83 84 VAL H H 7.968 0.02 1 936 83 84 VAL HA H 3.092 0.02 1 937 83 84 VAL HB H 1.729 0.02 1 938 83 84 VAL HG1 H 0.418 0.02 2 939 83 84 VAL HG2 H 0.396 0.02 2 940 83 84 VAL C C 176.207 0.30 1 941 83 84 VAL CA C 65.219 0.30 1 942 83 84 VAL CB C 30.820 0.30 1 943 83 84 VAL CG1 C 22.160 0.30 2 944 83 84 VAL CG2 C 20.548 0.30 2 945 83 84 VAL N N 121.282 0.30 1 946 84 85 ALA H H 7.101 0.02 1 947 84 85 ALA HA H 4.550 0.02 1 948 84 85 ALA HB H 1.686 0.02 1 949 84 85 ALA C C 177.883 0.30 1 950 84 85 ALA CA C 54.043 0.30 1 951 84 85 ALA CB C 20.792 0.30 1 952 84 85 ALA N N 117.032 0.30 1 953 85 86 CYS H H 7.368 0.02 1 954 85 86 CYS HA H 4.520 0.02 1 955 85 86 CYS HB2 H 3.036 0.02 2 956 85 86 CYS HB3 H 2.488 0.02 2 957 85 86 CYS C C 173.292 0.30 1 958 85 86 CYS CA C 60.433 0.30 1 959 85 86 CYS CB C 32.351 0.30 1 960 85 86 CYS N N 112.155 0.30 1 961 86 87 ASN H H 8.390 0.02 1 962 86 87 ASN HA H 4.474 0.02 1 963 86 87 ASN HB2 H 2.080 0.02 2 964 86 87 ASN HB3 H 2.656 0.02 2 965 86 87 ASN HD21 H 7.288 0.02 2 966 86 87 ASN HD22 H 5.970 0.02 2 967 86 87 ASN C C 175.985 0.30 1 968 86 87 ASN CA C 54.841 0.30 1 969 86 87 ASN CB C 42.231 0.30 1 970 86 87 ASN N N 118.799 0.30 1 971 86 87 ASN ND2 N 113.261 0.30 1 972 87 88 ASN HA H 4.300 0.02 1 973 87 88 ASN HB2 H 2.814 0.02 2 974 87 88 ASN HB3 H 2.769 0.02 2 975 87 88 ASN HD21 H 7.513 0.02 2 976 87 88 ASN HD22 H 6.849 0.02 2 977 87 88 ASN C C 176.272 0.30 1 978 87 88 ASN CA C 56.146 0.30 1 979 87 88 ASN CB C 38.455 0.30 1 980 87 88 ASN ND2 N 111.649 0.30 1 981 88 89 PHE H H 8.662 0.02 1 982 88 89 PHE HA H 4.085 0.02 1 983 88 89 PHE HB2 H 3.130 0.02 2 984 88 89 PHE HB3 H 2.026 0.02 2 985 88 89 PHE HD1 H 5.810 0.02 1 986 88 89 PHE HD2 H 5.810 0.02 1 987 88 89 PHE HE1 H 6.321 0.02 1 988 88 89 PHE HE2 H 6.321 0.02 1 989 88 89 PHE HZ H 6.735 0.02 1 990 88 89 PHE C C 176.879 0.30 1 991 88 89 PHE CA C 60.906 0.30 1 992 88 89 PHE CB C 39.559 0.30 1 993 88 89 PHE CD1 C 131.766 0.30 1 994 88 89 PHE CD2 C 131.766 0.30 1 995 88 89 PHE CE1 C 129.786 0.30 1 996 88 89 PHE CE2 C 129.786 0.30 1 997 88 89 PHE CZ C 128.566 0.30 1 998 88 89 PHE N N 120.493 0.30 1 999 89 90 PHE H H 7.416 0.02 1 1000 89 90 PHE HA H 3.785 0.02 1 1001 89 90 PHE HB2 H 2.832 0.02 2 1002 89 90 PHE HB3 H 2.819 0.02 2 1003 89 90 PHE HD1 H 7.241 0.02 1 1004 89 90 PHE HD2 H 7.241 0.02 1 1005 89 90 PHE HE1 H 6.918 0.02 1 1006 89 90 PHE HE2 H 6.918 0.02 1 1007 89 90 PHE HZ H 7.251 0.02 1 1008 89 90 PHE C C 173.569 0.30 1 1009 89 90 PHE CA C 58.889 0.30 1 1010 89 90 PHE CB C 39.149 0.30 1 1011 89 90 PHE CD1 C 133.130 0.30 1 1012 89 90 PHE CD2 C 133.130 0.30 1 1013 89 90 PHE CE1 C 130.630 0.30 1 1014 89 90 PHE CE2 C 130.630 0.30 1 1015 89 90 PHE CZ C 132.763 0.30 1 1016 89 90 PHE N N 112.669 0.30 1 1017 90 91 TRP H H 7.357 0.02 1 1018 90 91 TRP HA H 4.567 0.02 1 1019 90 91 TRP HB2 H 3.507 0.02 2 1020 90 91 TRP HB3 H 2.631 0.02 2 1021 90 91 TRP HD1 H 7.430 0.02 1 1022 90 91 TRP HE1 H 10.476 0.02 1 1023 90 91 TRP HE3 H 7.651 0.02 1 1024 90 91 TRP HH2 H 7.156 0.02 1 1025 90 91 TRP HZ2 H 7.466 0.02 1 1026 90 91 TRP HZ3 H 7.091 0.02 1 1027 90 91 TRP C C 175.235 0.30 1 1028 90 91 TRP CA C 56.468 0.30 1 1029 90 91 TRP CB C 31.309 0.30 1 1030 90 91 TRP CD1 C 128.154 0.30 1 1031 90 91 TRP CE3 C 120.520 0.30 1 1032 90 91 TRP CH2 C 124.128 0.30 1 1033 90 91 TRP CZ3 C 121.685 0.30 1 1034 90 91 TRP N N 118.660 0.30 1 1035 90 91 TRP NE1 N 129.158 0.30 1 1036 91 92 GLU H H 7.774 0.02 1 1037 91 92 GLU HA H 4.330 0.02 1 1038 91 92 GLU HB2 H 1.989 0.02 2 1039 91 92 GLU HB3 H 1.889 0.02 2 1040 91 92 GLU HG2 H 2.221 0.02 2 1041 91 92 GLU HG3 H 2.218 0.02 2 1042 91 92 GLU C C 176.088 0.30 1 1043 91 92 GLU CA C 56.669 0.30 1 1044 91 92 GLU CB C 30.515 0.30 1 1045 91 92 GLU CG C 36.166 0.30 1 1046 91 92 GLU N N 121.330 0.30 1 1047 92 93 ASN H H 8.486 0.02 1 1048 92 93 ASN HA H 4.754 0.02 1 1049 92 93 ASN HB2 H 2.846 0.02 2 1050 92 93 ASN HB3 H 2.699 0.02 2 1051 92 93 ASN HD21 H 7.477 0.02 2 1052 92 93 ASN HD22 H 6.838 0.02 2 1053 92 93 ASN C C 174.286 0.30 1 1054 92 93 ASN CA C 53.415 0.30 1 1055 92 93 ASN CB C 39.110 0.30 1 1056 92 93 ASN N N 120.454 0.30 1 1057 92 93 ASN ND2 N 112.513 0.30 1 1058 93 94 SER H H 7.844 0.02 1 1059 93 94 SER HA H 4.249 0.02 1 1060 93 94 SER HB2 H 3.850 0.02 2 1061 93 94 SER HB3 H 3.837 0.02 2 1062 93 94 SER C C 178.669 0.30 1 1063 93 94 SER CA C 60.130 0.30 1 1064 93 94 SER CB C 64.949 0.30 1 1065 93 94 SER N N 121.522 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 170 189 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D (HCA)CO(CA)NH' 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 'subunit 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 3 4 GLU H H 9.160 0.004 1 2 3 4 GLU N N 123.126 0.006 1 3 5 6 GLU H H 7.825 0.000 1 4 5 6 GLU N N 118.633 0.000 1 5 41 42 LEU C C 177.695 0.000 1 6 41 42 LEU CA C 53.332 0.000 1 7 42 43 SER H H 6.927 0.000 1 8 42 43 SER C C 176.493 0.000 1 9 42 43 SER CA C 61.985 0.010 1 10 42 43 SER CB C 63.144 0.000 1 11 42 43 SER N N 112.961 0.000 1 12 43 44 GLY H H 9.311 0.001 1 13 43 44 GLY CA C 46.904 0.019 1 14 43 44 GLY N N 114.523 0.012 1 15 53 54 ALA H H 7.555 0.000 1 16 53 54 ALA N N 122.500 0.000 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1 without MET' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU N 0.3664 0.0169 2 5 GLU N 0.4055 0.0076 3 6 THR N 0.4066 0.0034 4 7 ALA N 0.4137 0.0045 5 8 MET N 0.4190 0.0032 6 12 ILE N 0.4199 0.0041 7 15 PHE N 0.4136 0.0047 8 16 HIS N 0.4041 0.0039 9 17 ALA N 0.4084 0.0016 10 19 SER N 0.4160 0.0096 11 20 GLY N 0.3973 0.0013 12 22 GLU N 0.3841 0.0084 13 23 GLY N 0.3790 0.0105 14 25 LYS N 0.3812 0.0121 15 26 TYR N 0.4011 0.0032 16 27 LYS N 0.4152 0.0030 17 29 SER N 0.4167 0.0019 18 30 LYS N 0.4055 0.0049 19 31 LYS N 0.4110 0.0029 20 34 LYS N 0.4110 0.0039 21 35 GLU N 0.4158 0.0028 22 36 LEU N 0.4066 0.0031 23 37 LEU N 0.3972 0.0038 24 38 GLN N 0.4149 0.0036 25 39 THR N 0.4143 0.0016 26 41 LEU N 0.4191 0.0036 27 42 SER N 0.4260 0.0031 28 43 GLY N 0.3982 0.0055 29 45 LEU N 0.4125 0.0048 30 46 ASP N 0.4184 0.0025 31 47 ALA N 0.4447 0.0024 32 48 GLN N 0.4364 0.0014 33 51 VAL N 0.4598 0.0029 34 52 ASP N 0.4289 0.0019 35 53 ALA N 0.4312 0.0026 36 54 VAL N 0.4328 0.0022 37 55 ASP N 0.4306 0.0039 38 56 LYS N 0.4284 0.0020 39 58 MET N 0.4247 0.0051 40 59 LYS N 0.4230 0.0023 41 60 GLU N 0.4307 0.0014 42 61 LEU N 0.4208 0.0024 43 62 ASP N 0.4479 0.0016 44 63 GLU N 0.4476 0.0017 45 64 ASN N 0.3895 0.0080 46 65 GLY N 0.3809 0.0083 47 66 ASP N 0.3811 0.0047 48 67 GLY N 0.4093 0.0041 49 68 GLU N 0.4332 0.0034 50 69 VAL N 0.4309 0.0027 51 70 ASP N 0.4199 0.0053 52 71 PHE N 0.4239 0.0053 53 72 GLN N 0.4426 0.0045 54 73 GLU N 0.4257 0.0027 55 74 TYR N 0.4174 0.0036 56 75 VAL N 0.4147 0.0029 57 78 VAL N 0.4154 0.0017 58 79 ALA N 0.4041 0.0019 59 81 LEU N 0.4136 0.0028 60 82 THR N 0.4143 0.0050 61 84 ALA N 0.4165 0.0032 62 85 CYS N 0.4163 0.0066 63 90 TRP N 0.4083 0.0048 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1 without MET' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU N 0.5390 0.0378 2 4 LEU N 0.5978 0.0097 3 5 GLU N 0.5932 0.0126 4 6 THR N 0.6002 0.0080 5 7 ALA N 0.5784 0.0079 6 8 MET N 0.5697 0.0049 7 12 ILE N 0.5824 0.0148 8 15 PHE N 0.5943 0.0114 9 16 HIS N 0.5863 0.0074 10 17 ALA N 0.5807 0.0051 11 19 SER N 0.5857 0.0186 12 20 GLY N 0.5485 0.0080 13 22 GLU N 0.5375 0.0151 14 23 GLY N 0.5320 0.0217 15 25 LYS N 0.5316 0.0166 16 26 TYR N 0.5703 0.0076 17 27 LYS N 0.5850 0.0053 18 28 LEU N 0.5780 0.0137 19 29 SER N 0.5770 0.0056 20 30 LYS N 0.5646 0.0113 21 31 LYS N 0.5751 0.0062 22 34 LYS N 0.5667 0.0069 23 35 GLU N 0.5638 0.0031 24 36 LEU N 0.5610 0.0034 25 37 LEU N 0.5408 0.0030 26 38 GLN N 0.5791 0.0073 27 39 THR N 0.6083 0.0072 28 41 LEU N 0.5718 0.0091 29 42 SER N 0.5925 0.0084 30 43 GLY N 0.5505 0.0070 31 45 LEU N 0.5842 0.0164 32 46 ASP N 0.5617 0.0053 33 47 ALA N 0.6278 0.0054 34 48 GLN N 0.5637 0.0038 35 51 VAL N 0.6255 0.0051 36 52 ASP N 0.5808 0.0056 37 53 ALA N 0.5862 0.0041 38 54 VAL N 0.5968 0.0069 39 55 ASP N 0.5829 0.0033 40 56 LYS N 0.5847 0.0030 41 58 MET N 0.5970 0.0044 42 59 LYS N 0.5699 0.0021 43 60 GLU N 0.5805 0.0034 44 61 LEU N 0.5701 0.0066 45 62 ASP N 0.6198 0.0036 46 63 GLU N 0.6147 0.0053 47 64 ASN N 0.5525 0.0099 48 65 GLY N 0.5438 0.0058 49 66 ASP N 0.5274 0.0080 50 67 GLY N 0.5507 0.0054 51 68 GLU N 0.5931 0.0064 52 69 VAL N 0.5786 0.0122 53 70 ASP N 0.5981 0.0062 54 71 PHE N 0.5746 0.0084 55 72 GLN N 0.5901 0.0061 56 73 GLU N 0.5911 0.0057 57 74 TYR N 0.5725 0.0047 58 75 VAL N 0.5661 0.0044 59 78 VAL N 0.5764 0.0088 60 79 ALA N 0.5481 0.0061 61 81 LEU N 0.5725 0.0091 62 82 THR N 0.5833 0.0070 63 84 ALA N 0.5655 0.0084 64 85 CYS N 0.5808 0.0109 65 90 TRP N 0.5740 0.0098 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1 without MET' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 SER N 0.6560 0.0307 2 3 GLU N 0.6270 0.0543 3 4 LEU N 0.8097 0.0212 4 5 GLU N 0.7766 0.0240 5 6 THR N 0.7572 0.0189 6 7 ALA N 0.7971 0.0155 7 8 MET N 0.8609 0.0203 8 12 ILE N 0.8388 0.0215 9 14 VAL N 0.8193 0.0181 10 15 PHE N 0.8056 0.0140 11 16 HIS N 0.7679 0.0185 12 17 ALA N 0.7866 0.0116 13 18 HIS N 0.8444 0.0096 14 20 GLY N 0.7178 0.0196 15 22 GLU N 0.6332 0.0380 16 23 GLY N 0.5622 0.0401 17 25 LYS N 0.6130 0.0358 18 26 TYR N 0.7588 0.0134 19 27 LYS N 0.8042 0.0147 20 28 LEU N 0.8525 0.0122 21 29 SER N 0.7722 0.0163 22 30 LYS N 0.7836 0.0164 23 31 LYS N 0.8032 0.0106 24 33 LEU N 0.8021 0.0156 25 34 LYS N 0.8282 0.0131 26 35 GLU N 0.8391 0.0115 27 36 LEU N 0.8076 0.0125 28 37 LEU N 0.8137 0.0081 29 38 GLN N 0.8495 0.0118 30 39 THR N 0.8197 0.0160 31 41 LEU N 0.8377 0.0157 32 42 SER N 0.8418 0.0240 33 43 GLY N 0.7373 0.0264 34 45 LEU N 0.8391 0.0114 35 46 ASP N 0.7948 0.0071 36 47 ALA N 0.8684 0.0100 37 48 GLN N 0.7375 0.0079 38 51 VAL N 0.9496 0.0041 39 52 ASP N 0.8315 0.0041 40 53 ALA N 0.8846 0.0025 41 54 VAL N 0.8986 0.0112 42 55 ASP N 0.8792 0.0072 43 56 LYS N 0.8870 0.0075 44 58 MET N 0.8532 0.0066 45 59 LYS N 0.8741 0.0099 46 60 GLU N 0.8773 0.0066 47 61 LEU N 0.8448 0.0081 48 62 ASP N 0.9059 0.0118 49 63 GLU N 0.8583 0.0121 50 64 ASN N 0.6416 0.0288 51 65 GLY N 0.6413 0.0280 52 66 ASP N 0.6393 0.0210 53 67 GLY N 0.7011 0.0137 54 68 GLU N 0.7465 0.0184 55 69 VAL N 0.8465 0.0159 56 70 ASP N 0.8559 0.0117 57 71 PHE N 0.8290 0.0136 58 72 GLN N 0.8789 0.0109 59 73 GLU N 0.8624 0.0115 60 74 TYR N 0.8413 0.0110 61 75 VAL N 0.8276 0.0082 62 78 VAL N 0.8606 0.0119 63 79 ALA N 0.8164 0.0092 64 81 LEU N 0.8612 0.0104 65 82 THR N 0.8484 0.0070 66 84 ALA N 0.8425 0.0133 67 85 CYS N 0.8185 0.0264 68 89 PHE N 0.7594 0.0129 69 90 TRP N 0.7667 0.0148 70 92 ASN N 0.6062 0.0512 71 93 SER N 0.7814 0.0426 stop_ save_ save_heteronuclear_T1_list_4 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 300 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'subunit 1 without MET' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 6 THR N 0.312 0.007 2 7 ALA N 0.291 0.007 3 8 MET N 0.281 0.006 4 12 ILE N 0.292 0.011 5 16 HIS N 0.312 0.013 6 17 ALA N 0.295 0.004 7 20 GLY N 0.299 0.008 8 22 GLU N 0.329 0.013 9 23 GLY N 0.348 0.016 10 25 LYS N 0.310 0.012 11 26 TYR N 0.302 0.007 12 27 LYS N 0.312 0.005 13 29 SER N 0.306 0.008 14 30 LYS N 0.293 0.011 15 31 LYS N 0.290 0.003 16 34 LYS N 0.282 0.004 17 35 GLU N 0.289 0.006 18 36 LEU N 0.296 0.005 19 37 LEU N 0.294 0.011 20 38 GLN N 0.279 0.003 21 39 THR N 0.294 0.009 22 41 LEU N 0.294 0.007 23 42 SER N 0.309 0.008 24 43 GLY N 0.284 0.014 25 45 LEU N 0.303 0.010 26 46 ASP N 0.288 0.007 27 47 ALA N 0.314 0.008 28 51 VAL N 0.311 0.006 29 52 ASP N 0.298 0.003 30 53 ALA N 0.291 0.005 31 54 VAL N 0.296 0.004 32 55 ASP N 0.293 0.003 33 56 LYS N 0.291 0.003 34 58 MET N 0.289 0.007 35 59 LYS N 0.292 0.008 36 60 GLU N 0.304 0.006 37 62 ASP N 0.314 0.007 38 63 GLU N 0.308 0.010 39 64 ASN N 0.325 0.009 40 65 GLY N 0.307 0.015 41 66 ASP N 0.329 0.008 42 67 GLY N 0.318 0.008 43 68 GLU N 0.325 0.010 44 69 VAL N 0.325 0.016 45 70 ASP N 0.297 0.007 46 71 PHE N 0.285 0.013 47 72 GLN N 0.323 0.005 48 73 GLU N 0.294 0.005 49 74 TYR N 0.298 0.011 50 75 VAL N 0.285 0.005 51 78 VAL N 0.291 0.006 52 79 ALA N 0.282 0.005 53 81 LEU N 0.280 0.006 54 82 THR N 0.299 0.009 55 84 ALA N 0.285 0.005 56 85 CYS N 0.299 0.008 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'subunit 1 without MET' _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 GLU N 0.0938 0.0016 . . 2 5 GLU N 0.0979 0.0012 . . 3 6 THR N 0.0973 0.0015 . . 4 7 ALA N 0.0940 0.0011 . . 5 8 MET N 0.0961 0.0006 . . 6 12 ILE N 0.0948 0.0013 . . 7 15 PHE N 0.0941 0.0008 . . 8 16 HIS N 0.0926 0.0010 . . 9 17 ALA N 0.0928 0.0007 . . 10 19 SER N 0.0862 0.0020 . . 11 20 GLY N 0.1038 0.0007 . . 12 22 GLU N 0.0799 0.0011 . . 13 23 GLY N 0.1039 0.0012 . . 14 25 LYS N 0.0907 0.0014 . . 15 26 TYR N 0.0983 0.0010 . . 16 27 LYS N 0.1007 0.0006 . . 17 29 SER N 0.1091 0.0004 . . 18 30 LYS N 0.1010 0.0012 . . 19 31 LYS N 0.0999 0.0007 . . 20 34 LYS N 0.0983 0.0011 . . 21 35 GLU N 0.1004 0.0009 . . 22 36 LEU N 0.1014 0.0006 . . 23 37 LEU N 0.0961 0.0009 . . 24 38 GLN N 0.1005 0.0005 . . 25 39 THR N 0.1093 0.0021 . . 26 41 LEU N 0.1016 0.0015 . . 27 42 SER N 0.1054 0.0007 . . 28 43 GLY N 0.1007 0.0010 . . 29 45 LEU N 0.0984 0.0012 . . 30 46 ASP N 0.1049 0.0005 . . 31 47 ALA N 0.1064 0.0007 . . 32 48 GLN N 0.1285 0.0003 . . 33 51 VAL N 0.1052 0.0003 . . 34 52 ASP N 0.0988 0.0005 . . 35 53 ALA N 0.1013 0.0006 . . 36 54 VAL N 0.1010 0.0008 . . 37 55 ASP N 0.0971 0.0005 . . 38 56 LYS N 0.0993 0.0004 . . 39 58 MET N 0.0964 0.0005 . . 40 59 LYS N 0.0980 0.0005 . . 41 60 GLU N 0.1006 0.0006 . . 42 61 LEU N 0.1009 0.0009 . . 43 62 ASP N 0.1072 0.0004 . . 44 63 GLU N 0.1081 0.0005 . . 45 64 ASN N 0.1073 0.0009 . . 46 65 GLY N 0.1103 0.0008 . . 47 66 ASP N 0.1088 0.0005 . . 48 67 GLY N 0.1140 0.0009 . . 49 68 GLU N 0.1177 0.0009 . . 50 69 VAL N 0.1056 0.0011 . . 51 70 ASP N 0.1003 0.0011 . . 52 71 PHE N 0.0981 0.0014 . . 53 72 GLN N 0.1046 0.0009 . . 54 73 GLU N 0.0972 0.0008 . . 55 74 TYR N 0.0970 0.0007 . . 56 75 VAL N 0.0956 0.0002 . . 57 78 VAL N 0.0961 0.0007 . . 58 79 ALA N 0.0957 0.0006 . . 59 81 LEU N 0.0955 0.0010 . . 60 82 THR N 0.0984 0.0010 . . 61 84 ALA N 0.0947 0.0005 . . 62 85 CYS N 0.1025 0.0006 . . 63 90 TRP N 0.1064 0.0006 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'subunit 1 without MET' _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 GLU N 0.0860 0.0027 . . 2 4 LEU N 0.0943 0.0009 . . 3 5 GLU N 0.0939 0.0021 . . 4 6 THR N 0.0962 0.0016 . . 5 7 ALA N 0.0925 0.0018 . . 6 8 MET N 0.0932 0.0013 . . 7 12 ILE N 0.0906 0.0023 . . 8 15 PHE N 0.0905 0.0013 . . 9 16 HIS N 0.0879 0.0009 . . 10 17 ALA N 0.0896 0.0003 . . 11 19 SER N 0.0786 0.0033 . . 12 20 GLY N 0.0938 0.0008 . . 13 22 GLU N 0.0669 0.0010 . . 14 23 GLY N 0.0923 0.0014 . . 15 25 LYS N 0.0844 0.0013 . . 16 26 TYR N 0.0907 0.0015 . . 17 27 LYS N 0.0956 0.0004 . . 18 28 LEU N 0.0903 0.0009 . . 19 29 SER N 0.1019 0.0012 . . 20 30 LYS N 0.0977 0.0012 . . 21 31 LYS N 0.0977 0.0007 . . 22 34 LYS N 0.0958 0.0005 . . 23 35 GLU N 0.0949 0.0008 . . 24 36 LEU N 0.0992 0.0012 . . 25 37 LEU N 0.0928 0.0016 . . 26 38 GLN N 0.0970 0.0008 . . 27 39 THR N 0.1045 0.0011 . . 28 41 LEU N 0.0962 0.0008 . . 29 42 SER N 0.1032 0.0006 . . 30 43 GLY N 0.0953 0.0025 . . 31 45 LEU N 0.0925 0.0013 . . 32 46 ASP N 0.1013 0.0009 . . 33 47 ALA N 0.1048 0.0009 . . 34 48 GLN N 0.1225 0.0008 . . 35 51 VAL N 0.1016 0.0008 . . 36 52 ASP N 0.0927 0.0004 . . 37 53 ALA N 0.0975 0.0008 . . 38 54 VAL N 0.0964 0.0006 . . 39 55 ASP N 0.0930 0.0006 . . 40 56 LYS N 0.0950 0.0006 . . 41 58 MET N 0.0930 0.0006 . . 42 59 LYS N 0.0935 0.0008 . . 43 60 GLU N 0.0957 0.0006 . . 44 61 LEU N 0.0941 0.0007 . . 45 62 ASP N 0.1020 0.0009 . . 46 63 GLU N 0.1038 0.0006 . . 47 64 ASN N 0.1029 0.0012 . . 48 65 GLY N 0.1051 0.0008 . . 49 66 ASP N 0.1040 0.0010 . . 50 67 GLY N 0.1089 0.0010 . . 51 68 GLU N 0.1148 0.0013 . . 52 69 VAL N 0.0982 0.0007 . . 53 70 ASP N 0.0982 0.0012 . . 54 71 PHE N 0.0940 0.0014 . . 55 72 GLN N 0.1002 0.0004 . . 56 73 GLU N 0.0950 0.0007 . . 57 74 TYR N 0.0945 0.0013 . . 58 75 VAL N 0.0905 0.0008 . . 59 78 VAL N 0.0935 0.0005 . . 60 79 ALA N 0.0930 0.0009 . . 61 81 LEU N 0.0911 0.0008 . . 62 82 THR N 0.0954 0.0010 . . 63 84 ALA N 0.0888 0.0011 . . 64 85 CYS N 0.0969 0.0012 . . 65 90 TRP N 0.1025 0.0011 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'subunit 1 without MET' _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 2 SER N 0.1008 0.0008 . . 2 3 GLU N 0.0755 0.0011 . . 3 4 LEU N 0.0791 0.0009 . . 4 5 GLU N 0.0770 0.0008 . . 5 6 THR N 0.0781 0.0020 . . 6 7 ALA N 0.0768 0.0005 . . 7 8 MET N 0.0801 0.0007 . . 8 12 ILE N 0.0799 0.0008 . . 9 14 VAL N 0.0771 0.0004 . . 10 15 PHE N 0.0769 0.0007 . . 11 16 HIS N 0.0730 0.0004 . . 12 17 ALA N 0.0742 0.0007 . . 13 18 HIS N 0.0761 0.0034 . . 14 20 GLY N 0.0753 0.0006 . . 15 22 GLU N 0.0456 0.0011 . . 16 23 GLY N 0.0671 0.0008 . . 17 25 LYS N 0.0619 0.0006 . . 18 26 TYR N 0.0728 0.0006 . . 19 27 LYS N 0.0792 0.0006 . . 20 28 LEU N 0.0741 0.0005 . . 21 29 SER N 0.0864 0.0005 . . 22 30 LYS N 0.0841 0.0007 . . 23 31 LYS N 0.0806 0.0005 . . 24 33 LEU N 0.0817 0.0008 . . 25 34 LYS N 0.0808 0.0005 . . 26 35 GLU N 0.0813 0.0003 . . 27 36 LEU N 0.0854 0.0004 . . 28 37 LEU N 0.0787 0.0007 . . 29 38 GLN N 0.0846 0.0008 . . 30 39 THR N 0.0863 0.0006 . . 31 41 LEU N 0.0825 0.0011 . . 32 42 SER N 0.0864 0.0005 . . 33 43 GLY N 0.0792 0.0009 . . 34 45 LEU N 0.0808 0.0009 . . 35 46 ASP N 0.0857 0.0004 . . 36 47 ALA N 0.0888 0.0006 . . 37 48 GLN N 0.1030 0.0006 . . 38 51 VAL N 0.0882 0.0006 . . 39 52 ASP N 0.0774 0.0005 . . 40 53 ALA N 0.0829 0.0006 . . 41 54 VAL N 0.0833 0.0005 . . 42 55 ASP N 0.0803 0.0006 . . 43 56 LYS N 0.0808 0.0002 . . 44 58 MET N 0.0808 0.0006 . . 45 59 LYS N 0.0794 0.0003 . . 46 60 GLU N 0.0816 0.0005 . . 47 61 LEU N 0.0821 0.0007 . . 48 62 ASP N 0.0869 0.0006 . . 49 63 GLU N 0.0868 0.0006 . . 50 64 ASN N 0.0884 0.0006 . . 51 65 GLY N 0.0890 0.0003 . . 52 66 ASP N 0.0862 0.0005 . . 53 67 GLY N 0.0898 0.0007 . . 54 68 GLU N 0.0946 0.0004 . . 55 69 VAL N 0.0815 0.0006 . . 56 70 ASP N 0.0823 0.0010 . . 57 71 PHE N 0.0805 0.0007 . . 58 72 GLN N 0.0840 0.0008 . . 59 73 GLU N 0.0812 0.0003 . . 60 74 TYR N 0.0831 0.0007 . . 61 75 VAL N 0.0782 0.0006 . . 62 78 VAL N 0.0818 0.0004 . . 63 79 ALA N 0.0792 0.0006 . . 64 81 LEU N 0.0793 0.0010 . . 65 82 THR N 0.0819 0.0006 . . 66 84 ALA N 0.0746 0.0005 . . 67 85 CYS N 0.0788 0.0008 . . 68 89 PHE N 0.0721 0.0010 . . 69 90 TRP N 0.0878 0.0004 . . 70 92 ASN N 0.1649 0.0075 . . 71 93 SER N 0.3790 0.0090 . . stop_ save_ save_heteronuclear_T2_list_4 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 300 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'subunit 1 without MET' _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 6 THR N 0.102 0.003 . . 2 7 ALA N 0.096 0.003 . . 3 8 MET N 0.098 0.004 . . 4 12 ILE N 0.100 0.002 . . 5 16 HIS N 0.096 0.004 . . 6 17 ALA N 0.096 0.003 . . 7 20 GLY N 0.104 0.003 . . 8 22 GLU N 0.097 0.003 . . 9 23 GLY N 0.114 0.004 . . 10 25 LYS N 0.100 0.004 . . 11 26 TYR N 0.104 0.005 . . 12 27 LYS N 0.104 0.004 . . 13 29 SER N 0.106 0.003 . . 14 30 LYS N 0.102 0.004 . . 15 31 LYS N 0.098 0.003 . . 16 34 LYS N 0.101 0.003 . . 17 35 GLU N 0.100 0.003 . . 18 36 LEU N 0.108 0.004 . . 19 37 LEU N 0.101 0.004 . . 20 38 GLN N 0.102 0.004 . . 21 39 THR N 0.104 0.003 . . 22 41 LEU N 0.102 0.004 . . 23 42 SER N 0.107 0.005 . . 24 43 GLY N 0.101 0.004 . . 25 45 LEU N 0.097 0.003 . . 26 46 ASP N 0.109 0.005 . . 27 47 ALA N 0.108 0.003 . . 28 51 VAL N 0.105 0.003 . . 29 52 ASP N 0.100 0.004 . . 30 53 ALA N 0.101 0.003 . . 31 54 VAL N 0.098 0.003 . . 32 55 ASP N 0.097 0.004 . . 33 56 LYS N 0.098 0.003 . . 34 58 MET N 0.100 0.004 . . 35 59 LYS N 0.099 0.004 . . 36 60 GLU N 0.099 0.003 . . 37 62 ASP N 0.103 0.003 . . 38 63 GLU N 0.105 0.003 . . 39 64 ASN N 0.109 0.004 . . 40 65 GLY N 0.113 0.004 . . 41 66 ASP N 0.111 0.003 . . 42 67 GLY N 0.111 0.003 . . 43 68 GLU N 0.118 0.003 . . 44 69 VAL N 0.104 0.003 . . 45 70 ASP N 0.107 0.004 . . 46 71 PHE N 0.095 0.005 . . 47 72 GLN N 0.105 0.003 . . 48 73 GLU N 0.102 0.003 . . 49 74 TYR N 0.105 0.004 . . 50 75 VAL N 0.097 0.004 . . 51 78 VAL N 0.101 0.003 . . 52 79 ALA N 0.096 0.003 . . 53 81 LEU N 0.100 0.004 . . 54 82 THR N 0.101 0.004 . . 55 84 ALA N 0.096 0.003 . . 56 85 CYS N 0.100 0.003 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC based NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'subunit 1 without MET' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+05 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.9142 0.0813 4 LEU 0.878 0.0347 5 GLU 0.7787 0.0341 6 THR 0.7557 0.035 7 ALA 0.8204 0.0265 8 MET 0.7781 0.0282 12 ILE 0.8518 0.0374 15 PHE 0.8091 0.0259 16 HIS 0.8018 0.0321 17 ALA 0.7321 0.0192 19 SER 1.0303 0.0809 20 GLY 0.7466 0.0273 22 GLU 0.7211 0.0328 23 GLY 0.5871 0.0308 25 LYS 0.7103 0.0366 26 TYR 0.7618 0.0274 27 LYS 0.7302 0.0192 28 LEU 0.7293 0.0292 29 SER 0.6303 0.0226 30 LYS 0.7728 0.0325 31 LYS 0.791 0.0186 34 LYS 0.7391 0.0208 35 GLU 0.812 0.0227 36 LEU 0.7841 0.0218 37 LEU 0.7348 0.0247 38 GLN 0.765 0.0234 39 THR 0.8107 0.0231 41 LEU 0.739 0.0263 42 SER 0.6997 0.0189 43 GLY 0.8126 0.052 45 LEU 0.762 0.0331 46 ASP 0.7653 0.0176 47 ALA 0.7439 0.0194 48 GLN 0.6011 0.0149 51 VAL 0.7712 0.018 52 ASP 0.7632 0.0157 53 ALA 0.6933 0.0159 54 VAL 0.7027 0.0195 55 ASP 0.7293 0.017 56 LYS 0.6827 0.0153 58 MET 0.7928 0.0241 59 LYS 0.7427 0.0171 60 GLU 0.7054 0.0163 61 LEU 0.7495 0.0235 62 ASP 0.7341 0.019 63 GLU 0.6883 0.0167 64 ASN 0.7849 0.0237 65 GLY 0.7529 0.0219 66 ASP 0.7067 0.0201 67 GLY 0.7066 0.0201 68 GLU 0.6585 0.0197 69 VAL 0.7779 0.041 70 ASP 0.7586 0.0307 71 PHE 0.8419 0.0394 72 GLN 0.7342 0.0194 73 GLU 0.736 0.0207 74 TYR 0.7832 0.0286 75 VAL 0.7355 0.0207 78 VAL 0.8082 0.0221 79 ALA 0.8287 0.025 81 LEU 0.8463 0.031 82 THR 0.775 0.0273 84 ALA 0.7935 0.022 85 CYS 0.8374 0.0288 90 TRP 0.785 0.0249 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC based NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'subunit 1 without MET' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+05 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 SER 0.3646 0.0559 3 GLU 0.5801 0.0801 4 LEU 0.7442 0.0443 5 GLU 0.8154 0.0522 6 THR 0.7565 0.0480 7 ALA 0.7860 0.0440 8 MET 0.7944 0.0486 10 THR 0.8112 0.0469 12 ILE 0.7548 0.0578 13 ASN 0.7884 0.0325 14 VAL 0.7634 0.0284 15 PHE 0.7938 0.0403 16 HIS 0.7463 0.0345 17 ALA 0.7490 0.0341 18 HIS 0.7460 0.0299 19 SER 0.5441 0.0771 20 GLY 0.7681 0.0311 22 GLU 0.6464 0.0586 23 GLY 0.6561 0.0467 24 ASP 0.7156 0.0251 25 LYS 0.7071 0.0571 26 TYR 0.7278 0.0417 27 LYS 0.7483 0.0357 28 LEU 0.7843 0.0583 29 SER 0.6991 0.0375 30 LYS 0.7800 0.0505 31 LYS 0.7822 0.0328 33 LEU 0.7871 0.0295 34 LYS 0.7441 0.0319 35 GLU 0.8159 0.0388 36 LEU 0.7534 0.0255 37 LEU 0.7931 0.0464 38 GLN 0.7646 0.0438 39 THR 0.7629 0.0374 40 GLU 0.8651 0.0475 41 LEU 0.7247 0.0477 42 SER 0.7046 0.0374 43 GLY 0.7743 0.0708 45 LEU 0.7645 0.0531 46 ASP 0.7305 0.0309 47 ALA 0.7093 0.0314 48 GLN 0.6566 0.0246 50 ASP 0.7577 0.0272 51 VAL 0.7628 0.0297 52 ASP 0.7355 0.0286 53 ALA 0.7902 0.0272 54 VAL 0.7520 0.0355 55 ASP 0.7335 0.0290 56 LYS 0.7759 0.0299 58 MET 0.7884 0.0389 59 LYS 0.7707 0.0302 60 GLU 0.7141 0.0257 61 LEU 0.7796 0.0382 62 ASP 0.7701 0.0226 63 GLU 0.6892 0.0270 64 ASN 0.6690 0.0349 65 GLY 0.7275 0.0343 66 ASP 0.7605 0.0321 67 GLY 0.6848 0.0287 68 GLU 0.6896 0.0324 69 VAL 0.7025 0.0533 70 ASP 0.7937 0.0375 71 PHE 0.7645 0.0568 72 GLN 0.7741 0.0350 73 GLU 0.7918 0.0392 74 TYR 0.8170 0.0479 75 VAL 0.8006 0.0271 76 VAL 0.7584 0.0227 78 VAL 0.7781 0.0333 79 ALA 0.7717 0.0349 81 LEU 0.7824 0.0467 82 THR 0.8260 0.0447 84 ALA 0.7730 0.0402 85 CYS 0.7409 0.0352 86 ASN 0.7729 0.0366 89 PHE 0.8114 0.0363 90 TRP 0.7612 0.0367 93 SER -2.2262 0.0325 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC based NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'subunit 1 without MET' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 5.00E+05 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 SER 0.5876 0.0275 3 GLU 0.7658 0.0382 4 LEU 0.7322 0.0165 5 GLU 0.7577 0.0197 6 THR 0.7810 0.0158 7 ALA 0.7483 0.0134 8 MET 0.8007 0.0128 10 THR 0.7994 0.0170 12 ILE 0.7941 0.0135 13 ASN 0.8074 0.0129 14 VAL 0.7869 0.0097 15 PHE 0.7980 0.0112 16 HIS 0.7447 0.0133 17 ALA 0.7752 0.0094 18 HIS 0.7626 0.0110 19 SER 0.7455 0.0557 20 GLY 0.7247 0.0113 22 GLU 0.6082 0.0162 23 GLY 0.6244 0.0114 24 ASP 0.6940 0.0085 25 LYS 0.6905 0.0143 26 TYR 0.7225 0.0111 27 LYS 0.7268 0.0110 28 LEU 0.7515 0.0124 29 SER 0.6609 0.0098 30 LYS 0.7656 0.0123 31 LYS 0.7644 0.0094 33 LEU 0.7792 0.0096 34 LYS 0.8008 0.0099 35 GLU 0.7560 0.0107 36 LEU 0.7766 0.0101 37 LEU 0.7634 0.0112 38 GLN 0.7655 0.0109 39 THR 0.7357 0.0100 40 GLU 0.7429 0.0154 41 LEU 0.7822 0.0145 42 SER 0.7352 0.0134 43 GLY 0.7679 0.0179 44 PHE 0.7271 0.0157 45 LEU 0.7777 0.0127 46 ASP 0.7242 0.0083 47 ALA 0.7117 0.0083 48 GLN 0.7139 0.0073 50 ASP 0.6820 0.0103 51 VAL 0.7375 0.0083 52 ASP 0.7840 0.0091 53 ALA 0.7828 0.0080 54 VAL 0.7653 0.0105 55 ASP 0.7764 0.0090 56 LYS 0.7544 0.0090 58 MET 0.7641 0.0110 59 LYS 0.7275 0.0088 60 GLU 0.7112 0.0082 61 LEU 0.7603 0.0103 62 ASP 0.7238 0.0082 63 GLU 0.7040 0.0092 64 ASN 0.6935 0.0107 65 GLY 0.6771 0.0096 66 ASP 0.6834 0.0084 67 GLY 0.6855 0.0087 68 GLU 0.7086 0.0092 69 VAL 0.7375 0.0144 70 ASP 0.7384 0.0123 71 PHE 0.7506 0.0146 72 GLN 0.7673 0.0101 73 GLU 0.7765 0.0103 74 TYR 0.7972 0.0122 75 VAL 0.8053 0.0105 76 VAL 0.8013 0.0093 78 VAL 0.7682 0.0097 79 ALA 0.8110 0.0098 81 LEU 0.7867 0.0127 82 THR 0.7900 0.0132 84 ALA 0.7786 0.0117 85 CYS 0.7800 0.0115 86 ASN 0.7478 0.0154 89 PHE 0.7605 0.0117 90 TRP 0.7591 0.0105 92 ASN 0.2046 0.0213 93 SER -0.7869 0.0050 stop_ save_