data_16360 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16360 _Entry.Title ; 1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-22 _Entry.Accession_date 2009-06-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Michal Nowakowski . . . 16360 2 Andrzej Bierzynski . . . 16360 3 Andrzej Ejchart . . . 16360 4 Igor Zhukov . . . 16360 5 Lukasz Jaremko . . . 16360 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Biochemistry and Biophysics PAS' . 16360 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16360 heteronucl_NOEs 3 16360 heteronucl_T1_relaxation 4 16360 heteronucl_T2_relaxation 4 16360 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 423 16360 '15N chemical shifts' 105 16360 '1H chemical shifts' 663 16360 'heteronuclear NOE values' 223 16360 'T1 relaxation values' 255 16360 'T2 relaxation values' 255 16360 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-10-30 2009-06-22 update author 'new T1 and T2 data' 16360 1 . . 2010-01-07 2009-06-22 original author 'original release' 16360 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16360 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _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' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michal Nowakowski . . . 16360 1 2 Andrzej Bierzynski . . . 16360 1 3 Andrzej Ejchart . . . 16360 1 4 Igor Zhukov . . . 16360 1 5 Lukasz Jaremko . . . 16360 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Calcium binding protein' 16360 1 EF-hand 16360 1 'N15 nuclear magnetic relaxation' 16360 1 S100 16360 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16360 _Assembly.ID 1 _Assembly.Name 'S100A1 (aa) dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21000 _Assembly.Enzyme_commission_number . _Assembly.Details 'non covalent homodimer between two S100A1 subunits' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $S100A1(aa)_monomer A . yes native no no . . . 16360 1 2 'subunit i2' 1 $S100A1(aa)_monomer B . yes native no no . . . 16360 1 3 'subunit 1 without MET' 2 $S100A1(aa)_monomer_without_MET C . yes native no no . . . 16360 1 4 'subunit i2 without MET' 2 $S100A1(aa)_monomer_without_MET D . yes native no no . . . 16360 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes SWISS-PROT P23297 . . . . . . 16360 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Calcium binding' 16360 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A1(aa)_monomer _Entity.Sf_category entity _Entity.Sf_framecode S100A1(aa)_monomer _Entity.Entry_ID 16360 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A1(aa)_monomer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDVDAVDKVMK ELDENGDGEVDFQEYVVLVA ALTVACNNFFWENS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; mixture of two forms, with and without MET at N-terminus ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-18 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17857 . S100A1E32Q_calcium_binding_protein . . . . . 98.94 93 98.92 100.00 3.93e-58 . . . . 16360 1 2 no BMRB 18087 . S100A1C85M . . . . . 98.94 93 98.92 98.92 3.40e-57 . . . . 16360 1 3 no BMRB 18088 . "S100A1 with post-translational S-nitrosylation, strand 1" . . . . . 98.94 93 98.92 98.92 5.56e-57 . . . . 16360 1 4 no BMRB 18089 . "S100A1 without Post-translational S-nitrosylation, stand 1" . . . . . 98.94 93 100.00 100.00 1.72e-58 . . . . 16360 1 5 no BMRB 18101 . S100A1 . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 6 no BMRB 18230 . S100A1_monomer_1 . . . . . 98.94 93 100.00 100.00 1.72e-58 . . . . 16360 1 7 no BMRB 18231 . S100A1_Ca2+ . . . . . 98.94 93 100.00 100.00 1.72e-58 . . . . 16360 1 8 no BMRB 18545 . S100A1C85M . . . . . 98.94 93 98.92 98.92 3.40e-57 . . . . 16360 1 9 no 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 4.72e-57 . . . . 16360 1 10 no PDB 2L0P . "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 11 no PDB 2LHL . "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" . . . . . 98.94 93 98.92 100.00 3.93e-58 . . . . 16360 1 12 no PDB 2LLS . "Solution Structure Of Human Apo-S100a1 C85m" . . . . . 98.94 93 98.92 98.92 3.40e-57 . . . . 16360 1 13 no PDB 2LLT . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 98.94 93 98.92 98.92 5.56e-57 . . . . 16360 1 14 no PDB 2LLU . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 98.94 93 100.00 100.00 1.72e-58 . . . . 16360 1 15 no 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 1.72e-58 . . . . 16360 1 16 no PDB 2LP3 . "Solution Structure Of S100a1 Ca2+" . . . . . 98.94 93 100.00 100.00 1.72e-58 . . . . 16360 1 17 no PDB 2LUX . "Calcium Saturated Form Of Human C85m S100a1 Mutant" . . . . . 98.94 93 98.92 98.92 3.40e-57 . . . . 16360 1 18 no PDB 2M3W . "Protein Structure Determination From A Set Of 4d Noesy" . . . . . 98.94 93 98.92 100.00 3.93e-58 . . . . 16360 1 19 no DBJ BAE90380 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 20 no DBJ BAG35086 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 21 no DBJ BAG70130 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 22 no DBJ BAG70260 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 23 no EMBL CAA41107 . "S100 alpha protein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 24 no EMBL CAH90674 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 25 no GB AAH14392 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 26 no GB AAI41992 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.94 98.94 8.91e-59 . . . . 16360 1 27 no GB AAI48020 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.94 98.94 8.91e-59 . . . . 16360 1 28 no GB AAP35584 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 29 no GB AAP36328 . "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" . . . . . 100.00 95 100.00 100.00 1.77e-59 . . . . 16360 1 30 no PRF 2003367A . "S-100 protein:SUBUNIT=alpha" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 31 no REF NP_001092512 . "protein S100-A1 [Bos taurus]" . . . . . 100.00 94 98.94 98.94 8.91e-59 . . . . 16360 1 32 no REF NP_001127319 . "protein S100-A1 [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 33 no REF NP_001270255 . "uncharacterized protein LOC101926181 [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 34 no REF NP_006262 . "protein S100-A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 35 no REF XP_001111015 . "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" . . . . . 100.00 94 100.00 100.00 2.00e-59 . . . . 16360 1 36 no 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 8.91e-59 . . . . 16360 1 37 no 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 2.00e-59 . . . . 16360 1 38 no 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 2.00e-59 . . . . 16360 1 39 no TPG DAA31796 . "TPA: S100 calcium binding protein A1 [Bos taurus]" . . . . . 100.00 94 98.94 98.94 8.91e-59 . . . . 16360 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calcium binding protein' 16360 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 16360 1 2 1 GLY . 16360 1 3 2 SER . 16360 1 4 3 GLU . 16360 1 5 4 LEU . 16360 1 6 5 GLU . 16360 1 7 6 THR . 16360 1 8 7 ALA . 16360 1 9 8 MET . 16360 1 10 9 GLU . 16360 1 11 10 THR . 16360 1 12 11 LEU . 16360 1 13 12 ILE . 16360 1 14 13 ASN . 16360 1 15 14 VAL . 16360 1 16 15 PHE . 16360 1 17 16 HIS . 16360 1 18 17 ALA . 16360 1 19 18 HIS . 16360 1 20 19 SER . 16360 1 21 20 GLY . 16360 1 22 21 LYS . 16360 1 23 22 GLU . 16360 1 24 23 GLY . 16360 1 25 24 ASP . 16360 1 26 25 LYS . 16360 1 27 26 TYR . 16360 1 28 27 LYS . 16360 1 29 28 LEU . 16360 1 30 29 SER . 16360 1 31 30 LYS . 16360 1 32 31 LYS . 16360 1 33 32 GLU . 16360 1 34 33 LEU . 16360 1 35 34 LYS . 16360 1 36 35 GLU . 16360 1 37 36 LEU . 16360 1 38 37 LEU . 16360 1 39 38 GLN . 16360 1 40 39 THR . 16360 1 41 40 GLU . 16360 1 42 41 LEU . 16360 1 43 42 SER . 16360 1 44 43 GLY . 16360 1 45 44 PHE . 16360 1 46 45 LEU . 16360 1 47 46 ASP . 16360 1 48 47 ALA . 16360 1 49 48 GLN . 16360 1 50 49 LYS . 16360 1 51 50 ASP . 16360 1 52 51 VAL . 16360 1 53 52 ASP . 16360 1 54 53 ALA . 16360 1 55 54 VAL . 16360 1 56 55 ASP . 16360 1 57 56 LYS . 16360 1 58 57 VAL . 16360 1 59 58 MET . 16360 1 60 59 LYS . 16360 1 61 60 GLU . 16360 1 62 61 LEU . 16360 1 63 62 ASP . 16360 1 64 63 GLU . 16360 1 65 64 ASN . 16360 1 66 65 GLY . 16360 1 67 66 ASP . 16360 1 68 67 GLY . 16360 1 69 68 GLU . 16360 1 70 69 VAL . 16360 1 71 70 ASP . 16360 1 72 71 PHE . 16360 1 73 72 GLN . 16360 1 74 73 GLU . 16360 1 75 74 TYR . 16360 1 76 75 VAL . 16360 1 77 76 VAL . 16360 1 78 77 LEU . 16360 1 79 78 VAL . 16360 1 80 79 ALA . 16360 1 81 80 ALA . 16360 1 82 81 LEU . 16360 1 83 82 THR . 16360 1 84 83 VAL . 16360 1 85 84 ALA . 16360 1 86 85 CYS . 16360 1 87 86 ASN . 16360 1 88 87 ASN . 16360 1 89 88 PHE . 16360 1 90 89 PHE . 16360 1 91 90 TRP . 16360 1 92 91 GLU . 16360 1 93 92 ASN . 16360 1 94 93 SER . 16360 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16360 1 . GLY 2 2 16360 1 . SER 3 3 16360 1 . GLU 4 4 16360 1 . LEU 5 5 16360 1 . GLU 6 6 16360 1 . THR 7 7 16360 1 . ALA 8 8 16360 1 . MET 9 9 16360 1 . GLU 10 10 16360 1 . THR 11 11 16360 1 . LEU 12 12 16360 1 . ILE 13 13 16360 1 . ASN 14 14 16360 1 . VAL 15 15 16360 1 . PHE 16 16 16360 1 . HIS 17 17 16360 1 . ALA 18 18 16360 1 . HIS 19 19 16360 1 . SER 20 20 16360 1 . GLY 21 21 16360 1 . LYS 22 22 16360 1 . GLU 23 23 16360 1 . GLY 24 24 16360 1 . ASP 25 25 16360 1 . LYS 26 26 16360 1 . TYR 27 27 16360 1 . LYS 28 28 16360 1 . LEU 29 29 16360 1 . SER 30 30 16360 1 . LYS 31 31 16360 1 . LYS 32 32 16360 1 . GLU 33 33 16360 1 . LEU 34 34 16360 1 . LYS 35 35 16360 1 . GLU 36 36 16360 1 . LEU 37 37 16360 1 . LEU 38 38 16360 1 . GLN 39 39 16360 1 . THR 40 40 16360 1 . GLU 41 41 16360 1 . LEU 42 42 16360 1 . SER 43 43 16360 1 . GLY 44 44 16360 1 . PHE 45 45 16360 1 . LEU 46 46 16360 1 . ASP 47 47 16360 1 . ALA 48 48 16360 1 . GLN 49 49 16360 1 . LYS 50 50 16360 1 . ASP 51 51 16360 1 . VAL 52 52 16360 1 . ASP 53 53 16360 1 . ALA 54 54 16360 1 . VAL 55 55 16360 1 . ASP 56 56 16360 1 . LYS 57 57 16360 1 . VAL 58 58 16360 1 . MET 59 59 16360 1 . LYS 60 60 16360 1 . GLU 61 61 16360 1 . LEU 62 62 16360 1 . ASP 63 63 16360 1 . GLU 64 64 16360 1 . ASN 65 65 16360 1 . GLY 66 66 16360 1 . ASP 67 67 16360 1 . GLY 68 68 16360 1 . GLU 69 69 16360 1 . VAL 70 70 16360 1 . ASP 71 71 16360 1 . PHE 72 72 16360 1 . GLN 73 73 16360 1 . GLU 74 74 16360 1 . TYR 75 75 16360 1 . VAL 76 76 16360 1 . VAL 77 77 16360 1 . LEU 78 78 16360 1 . VAL 79 79 16360 1 . ALA 80 80 16360 1 . ALA 81 81 16360 1 . LEU 82 82 16360 1 . THR 83 83 16360 1 . VAL 84 84 16360 1 . ALA 85 85 16360 1 . CYS 86 86 16360 1 . ASN 87 87 16360 1 . ASN 88 88 16360 1 . PHE 89 89 16360 1 . PHE 90 90 16360 1 . TRP 91 91 16360 1 . GLU 92 92 16360 1 . ASN 93 93 16360 1 . SER 94 94 16360 1 stop_ save_ save_S100A1(aa)_monomer_without_MET _Entity.Sf_category entity _Entity.Sf_framecode S100A1(aa)_monomer_without_MET _Entity.Entry_ID 16360 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name S100A1(aa)_monomer_without_MET _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVACNNFFWENS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; mixture of two forms, with and without MET at N-terminus ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17857 . S100A1E32Q_calcium_binding_protein . . . . . 100.00 93 98.92 100.00 2.75e-58 . . . . 16360 2 2 no BMRB 18087 . S100A1C85M . . . . . 100.00 93 98.92 98.92 2.68e-57 . . . . 16360 2 3 no BMRB 18088 . "S100A1 with post-translational S-nitrosylation, strand 1" . . . . . 100.00 93 98.92 98.92 3.88e-57 . . . . 16360 2 4 no BMRB 18089 . "S100A1 without Post-translational S-nitrosylation, stand 1" . . . . . 100.00 93 100.00 100.00 1.35e-58 . . . . 16360 2 5 no BMRB 18101 . S100A1 . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 6 no BMRB 18230 . S100A1_monomer_1 . . . . . 100.00 93 100.00 100.00 1.35e-58 . . . . 16360 2 7 no BMRB 18231 . S100A1_Ca2+ . . . . . 100.00 93 100.00 100.00 1.35e-58 . . . . 16360 2 8 no BMRB 18545 . S100A1C85M . . . . . 100.00 93 98.92 98.92 2.68e-57 . . . . 16360 2 9 no BMRB 4982 . S100A1_monomer . . . . . 100.00 94 97.85 98.92 3.25e-57 . . . . 16360 2 10 no 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 . . . . 16360 2 11 no PDB 2L0P . "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 12 no PDB 2LHL . "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" . . . . . 100.00 93 98.92 100.00 2.75e-58 . . . . 16360 2 13 no PDB 2LLS . "Solution Structure Of Human Apo-S100a1 C85m" . . . . . 100.00 93 98.92 98.92 2.68e-57 . . . . 16360 2 14 no 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 . . . . 16360 2 15 no 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 . . . . 16360 2 16 no 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 . . . . 16360 2 17 no PDB 2LP3 . "Solution Structure Of S100a1 Ca2+" . . . . . 100.00 93 100.00 100.00 1.35e-58 . . . . 16360 2 18 no PDB 2LUX . "Calcium Saturated Form Of Human C85m S100a1 Mutant" . . . . . 100.00 93 98.92 98.92 2.68e-57 . . . . 16360 2 19 no PDB 2M3W . "Protein Structure Determination From A Set Of 4d Noesy" . . . . . 100.00 93 98.92 100.00 2.75e-58 . . . . 16360 2 20 no DBJ BAE90380 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 21 no DBJ BAG35086 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 22 no DBJ BAG70130 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 23 no DBJ BAG70260 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 24 no EMBL CAA41107 . "S100 alpha protein [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 25 no EMBL CAH90674 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 26 no GB AAH14392 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 27 no GB AAI41992 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.92 98.92 4.62e-58 . . . . 16360 2 28 no GB AAI48020 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 98.92 98.92 4.62e-58 . . . . 16360 2 29 no GB AAP35584 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 30 no GB AAP36328 . "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" . . . . . 100.00 95 100.00 100.00 1.18e-58 . . . . 16360 2 31 no PRF 2003367A . "S-100 protein:SUBUNIT=alpha" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 32 no REF NP_001092512 . "protein S100-A1 [Bos taurus]" . . . . . 100.00 94 98.92 98.92 4.62e-58 . . . . 16360 2 33 no REF NP_001127319 . "protein S100-A1 [Pongo abelii]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 34 no REF NP_001270255 . "uncharacterized protein LOC101926181 [Macaca fascicularis]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 35 no REF NP_006262 . "protein S100-A1 [Homo sapiens]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 36 no REF XP_001111015 . "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" . . . . . 100.00 94 100.00 100.00 1.16e-58 . . . . 16360 2 37 no 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 . . . . 16360 2 38 no 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 . . . . 16360 2 39 no 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 . . . . 16360 2 40 no TPG DAA31796 . "TPA: S100 calcium binding protein A1 [Bos taurus]" . . . . . 100.00 94 98.92 98.92 4.62e-58 . . . . 16360 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calcium binding protein' 16360 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16360 2 2 . SER . 16360 2 3 . GLU . 16360 2 4 . LEU . 16360 2 5 . GLU . 16360 2 6 . THR . 16360 2 7 . ALA . 16360 2 8 . MET . 16360 2 9 . GLU . 16360 2 10 . THR . 16360 2 11 . LEU . 16360 2 12 . ILE . 16360 2 13 . ASN . 16360 2 14 . VAL . 16360 2 15 . PHE . 16360 2 16 . HIS . 16360 2 17 . ALA . 16360 2 18 . HIS . 16360 2 19 . SER . 16360 2 20 . GLY . 16360 2 21 . LYS . 16360 2 22 . GLU . 16360 2 23 . GLY . 16360 2 24 . ASP . 16360 2 25 . LYS . 16360 2 26 . TYR . 16360 2 27 . LYS . 16360 2 28 . LEU . 16360 2 29 . SER . 16360 2 30 . LYS . 16360 2 31 . LYS . 16360 2 32 . GLU . 16360 2 33 . LEU . 16360 2 34 . LYS . 16360 2 35 . GLU . 16360 2 36 . LEU . 16360 2 37 . LEU . 16360 2 38 . GLN . 16360 2 39 . THR . 16360 2 40 . GLU . 16360 2 41 . LEU . 16360 2 42 . SER . 16360 2 43 . GLY . 16360 2 44 . PHE . 16360 2 45 . LEU . 16360 2 46 . ASP . 16360 2 47 . ALA . 16360 2 48 . GLN . 16360 2 49 . LYS . 16360 2 50 . ASP . 16360 2 51 . VAL . 16360 2 52 . ASP . 16360 2 53 . ALA . 16360 2 54 . VAL . 16360 2 55 . ASP . 16360 2 56 . LYS . 16360 2 57 . VAL . 16360 2 58 . MET . 16360 2 59 . LYS . 16360 2 60 . GLU . 16360 2 61 . LEU . 16360 2 62 . ASP . 16360 2 63 . GLU . 16360 2 64 . ASN . 16360 2 65 . GLY . 16360 2 66 . ASP . 16360 2 67 . GLY . 16360 2 68 . GLU . 16360 2 69 . VAL . 16360 2 70 . ASP . 16360 2 71 . PHE . 16360 2 72 . GLN . 16360 2 73 . GLU . 16360 2 74 . TYR . 16360 2 75 . VAL . 16360 2 76 . VAL . 16360 2 77 . LEU . 16360 2 78 . VAL . 16360 2 79 . ALA . 16360 2 80 . ALA . 16360 2 81 . LEU . 16360 2 82 . THR . 16360 2 83 . VAL . 16360 2 84 . ALA . 16360 2 85 . CYS . 16360 2 86 . ASN . 16360 2 87 . ASN . 16360 2 88 . PHE . 16360 2 89 . PHE . 16360 2 90 . TRP . 16360 2 91 . GLU . 16360 2 92 . ASN . 16360 2 93 . SER . 16360 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16360 2 . SER 2 2 16360 2 . GLU 3 3 16360 2 . LEU 4 4 16360 2 . GLU 5 5 16360 2 . THR 6 6 16360 2 . ALA 7 7 16360 2 . MET 8 8 16360 2 . GLU 9 9 16360 2 . THR 10 10 16360 2 . LEU 11 11 16360 2 . ILE 12 12 16360 2 . ASN 13 13 16360 2 . VAL 14 14 16360 2 . PHE 15 15 16360 2 . HIS 16 16 16360 2 . ALA 17 17 16360 2 . HIS 18 18 16360 2 . SER 19 19 16360 2 . GLY 20 20 16360 2 . LYS 21 21 16360 2 . GLU 22 22 16360 2 . GLY 23 23 16360 2 . ASP 24 24 16360 2 . LYS 25 25 16360 2 . TYR 26 26 16360 2 . LYS 27 27 16360 2 . LEU 28 28 16360 2 . SER 29 29 16360 2 . LYS 30 30 16360 2 . LYS 31 31 16360 2 . GLU 32 32 16360 2 . LEU 33 33 16360 2 . LYS 34 34 16360 2 . GLU 35 35 16360 2 . LEU 36 36 16360 2 . LEU 37 37 16360 2 . GLN 38 38 16360 2 . THR 39 39 16360 2 . GLU 40 40 16360 2 . LEU 41 41 16360 2 . SER 42 42 16360 2 . GLY 43 43 16360 2 . PHE 44 44 16360 2 . LEU 45 45 16360 2 . ASP 46 46 16360 2 . ALA 47 47 16360 2 . GLN 48 48 16360 2 . LYS 49 49 16360 2 . ASP 50 50 16360 2 . VAL 51 51 16360 2 . ASP 52 52 16360 2 . ALA 53 53 16360 2 . VAL 54 54 16360 2 . ASP 55 55 16360 2 . LYS 56 56 16360 2 . VAL 57 57 16360 2 . MET 58 58 16360 2 . LYS 59 59 16360 2 . GLU 60 60 16360 2 . LEU 61 61 16360 2 . ASP 62 62 16360 2 . GLU 63 63 16360 2 . ASN 64 64 16360 2 . GLY 65 65 16360 2 . ASP 66 66 16360 2 . GLY 67 67 16360 2 . GLU 68 68 16360 2 . VAL 69 69 16360 2 . ASP 70 70 16360 2 . PHE 71 71 16360 2 . GLN 72 72 16360 2 . GLU 73 73 16360 2 . TYR 74 74 16360 2 . VAL 75 75 16360 2 . VAL 76 76 16360 2 . LEU 77 77 16360 2 . VAL 78 78 16360 2 . ALA 79 79 16360 2 . ALA 80 80 16360 2 . LEU 81 81 16360 2 . THR 82 82 16360 2 . VAL 83 83 16360 2 . ALA 84 84 16360 2 . CYS 85 85 16360 2 . ASN 86 86 16360 2 . ASN 87 87 16360 2 . PHE 88 88 16360 2 . PHE 89 89 16360 2 . TRP 90 90 16360 2 . GLU 91 91 16360 2 . ASN 92 92 16360 2 . SER 93 93 16360 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16360 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S100A1(aa)_monomer . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16360 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16360 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S100A1(aa)_monomer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET30a+ . . . . . . 16360 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16360 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A1(aa)_monomer '[U-98% 13C; U-98% 15N]' . . 1 $S100A1(aa)_monomer . . 1 . . mM . . . . 16360 1 2 S100A1(aa)_monomer_without_MET '[U-98% 13C; U-98% 15N]' . . 2 $S100A1(aa)_monomer_without_MET . . 1 . . mM . . . . 16360 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 16360 1 4 TRIS-d11 'natural abundance' . . . . . . 50 . . mM . . . . 16360 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16360 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16360 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16360 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16360 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16360 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A1(aa)_monomer '[U-98% 15N]' . . 1 $S100A1(aa)_monomer . . 1 . . mM . . . . 16360 2 2 S100A1(aa)_monomer_without_MET '[U-98% 15N]' . . 2 $S100A1(aa)_monomer_without_MET . . 1 . . mM . . . . 16360 2 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 16360 2 4 TRIS(d11) 'natural abundance' . . . . . . 50 . . mM . . . . 16360 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16360 2 6 'sodium chloride' 'natural abundance' . . . . . . 15 . . mM . . . . 16360 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16360 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16360 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16360 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.1 pH 16360 1 temperature 310 0.1 K 16360 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16360 _Software.ID 1 _Software.Name NMRPipe _Software.Version 3.112 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16360 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing heteronuclear NMR spectra' 16360 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16360 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16360 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of 3D heteronuclear spectra' 16360 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16360 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16360 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16360 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16360 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian NMR Systems' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 16360 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 300 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16360 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 400 . . . 16360 1 2 spectrometer_2 Varian UnityPlus . 500 . . . 16360 1 3 spectrometer_3 Varian 'Varian NMR Systems' . 700 . . . 16360 1 4 spectrometer_4 Varian 'Varian NMR Systems' . 800 . . . 16360 1 5 spectrometer_5 Bruker 'Bruker AVANCE II' . 300 . . . 16360 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16360 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 5 '3D (HCA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 11 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16360 1 12 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16360 1 13 '2D 1H-15N HSQC based NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16360 1 14 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 15 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 16 '2D 1H-15N HSQC based NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 17 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16360 1 18 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16360 1 19 '2D 1H-15N HSQC based NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16360 1 20 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16360 1 21 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16360 1 22 '3D 1H-13C HSQC(aromatic)-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16360 1 23 '3D 1H-13C HSQC(aliphatic)-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16360 1 24 '3D 1H-15N HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16360 1 25 '2D 1H-15N HSQC (T1)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 16360 1 26 '2D 1H-15N HSQC (T2)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 16360 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16360 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 16360 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 16360 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 16360 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16360 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16360 1 2 '3D HNCO' . . . 16360 1 3 '3D HNCA' . . . 16360 1 4 '3D HN(CO)CA' . . . 16360 1 5 '3D (HCA)CO(CA)NH' . . . 16360 1 6 '3D CBCA(CO)NH' . . . 16360 1 7 '3D HNCACB' . . . 16360 1 8 '3D C(CO)NH' . . . 16360 1 9 '3D HBHA(CO)NH' . . . 16360 1 10 '3D HCCH-TOCSY' . . . 16360 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY HA2 H 1 4.065 0.02 . 2 . . . . 1 GLY HA2 . 16360 1 2 . 1 1 2 2 GLY HA3 H 1 4.192 0.02 . 2 . . . . 1 GLY HA3 . 16360 1 3 . 1 1 2 2 GLY CA C 13 44.876 0.30 . 1 . . . . 1 GLY CA . 16360 1 4 . 1 1 3 3 SER H H 1 8.933 0.02 . 1 . . . . 2 SER H . 16360 1 5 . 1 1 3 3 SER HA H 1 4.653 0.02 . 1 . . . . 2 SER HA . 16360 1 6 . 1 1 3 3 SER HB2 H 1 4.057 0.02 . 2 . . . . 2 SER HB2 . 16360 1 7 . 1 1 3 3 SER HB3 H 1 4.071 0.02 . 2 . . . . 2 SER HB3 . 16360 1 8 . 1 1 3 3 SER C C 13 175.530 0.30 . 1 . . . . 2 SER C . 16360 1 9 . 1 1 3 3 SER CA C 13 57.162 0.30 . 1 . . . . 2 SER CA . 16360 1 10 . 1 1 3 3 SER CB C 13 65.356 0.30 . 1 . . . . 2 SER CB . 16360 1 11 . 1 1 3 3 SER N N 15 118.407 0.30 . 1 . . . . 2 SER N . 16360 1 12 . 1 1 4 4 GLU H H 1 9.211 0.02 . 1 . . . . 3 GLU H . 16360 1 13 . 1 1 4 4 GLU HA H 1 4.103 0.02 . 1 . . . . 3 GLU HA . 16360 1 14 . 1 1 4 4 GLU HB2 H 1 2.049 0.02 . 2 . . . . 3 GLU HB2 . 16360 1 15 . 1 1 4 4 GLU HB3 H 1 2.025 0.02 . 2 . . . . 3 GLU HB3 . 16360 1 16 . 1 1 4 4 GLU HG2 H 1 2.343 0.02 . 2 . . . . 3 GLU HG2 . 16360 1 17 . 1 1 4 4 GLU HG3 H 1 2.429 0.02 . 2 . . . . 3 GLU HG3 . 16360 1 18 . 1 1 4 4 GLU C C 13 179.164 0.30 . 1 . . . . 3 GLU C . 16360 1 19 . 1 1 4 4 GLU CA C 13 60.559 0.30 . 1 . . . . 3 GLU CA . 16360 1 20 . 1 1 4 4 GLU CB C 13 29.014 0.30 . 1 . . . . 3 GLU CB . 16360 1 21 . 1 1 4 4 GLU CG C 13 37.144 0.30 . 1 . . . . 3 GLU CG . 16360 1 22 . 1 1 4 4 GLU N N 15 122.893 0.30 . 1 . . . . 3 GLU N . 16360 1 23 . 1 1 5 5 LEU H H 1 8.851 0.02 . 1 . . . . 4 LEU H . 16360 1 24 . 1 1 5 5 LEU HA H 1 4.014 0.02 . 1 . . . . 4 LEU HA . 16360 1 25 . 1 1 5 5 LEU HB2 H 1 1.628 0.02 . 2 . . . . 4 LEU HB2 . 16360 1 26 . 1 1 5 5 LEU HB3 H 1 1.647 0.02 . 2 . . . . 4 LEU HB3 . 16360 1 27 . 1 1 5 5 LEU HD11 H 1 0.782 0.02 . 2 . . . . 4 LEU MD1 . 16360 1 28 . 1 1 5 5 LEU HD12 H 1 0.782 0.02 . 2 . . . . 4 LEU MD1 . 16360 1 29 . 1 1 5 5 LEU HD13 H 1 0.782 0.02 . 2 . . . . 4 LEU MD1 . 16360 1 30 . 1 1 5 5 LEU HD21 H 1 0.980 0.02 . 2 . . . . 4 LEU MD2 . 16360 1 31 . 1 1 5 5 LEU HD22 H 1 0.980 0.02 . 2 . . . . 4 LEU MD2 . 16360 1 32 . 1 1 5 5 LEU HD23 H 1 0.980 0.02 . 2 . . . . 4 LEU MD2 . 16360 1 33 . 1 1 5 5 LEU HG H 1 1.422 0.02 . 1 . . . . 4 LEU HG . 16360 1 34 . 1 1 5 5 LEU C C 13 178.352 0.30 . 1 . . . . 4 LEU C . 16360 1 35 . 1 1 5 5 LEU CA C 13 58.011 0.30 . 1 . . . . 4 LEU CA . 16360 1 36 . 1 1 5 5 LEU CB C 13 42.184 0.30 . 1 . . . . 4 LEU CB . 16360 1 37 . 1 1 5 5 LEU CD1 C 13 26.160 0.30 . 2 . . . . 4 LEU CD1 . 16360 1 38 . 1 1 5 5 LEU CD2 C 13 23.860 0.30 . 2 . . . . 4 LEU CD2 . 16360 1 39 . 1 1 5 5 LEU CG C 13 26.963 0.30 . 1 . . . . 4 LEU CG . 16360 1 40 . 1 1 5 5 LEU N N 15 120.846 0.30 . 1 . . . . 4 LEU N . 16360 1 41 . 1 1 6 6 GLU H H 1 7.809 0.02 . 1 . . . . 5 GLU H . 16360 1 42 . 1 1 6 6 GLU HA H 1 3.244 0.02 . 1 . . . . 5 GLU HA . 16360 1 43 . 1 1 6 6 GLU HB2 H 1 2.010 0.02 . 2 . . . . 5 GLU HB2 . 16360 1 44 . 1 1 6 6 GLU HB3 H 1 1.617 0.02 . 2 . . . . 5 GLU HB3 . 16360 1 45 . 1 1 6 6 GLU HG2 H 1 2.213 0.02 . 2 . . . . 5 GLU HG2 . 16360 1 46 . 1 1 6 6 GLU HG3 H 1 0.438 0.02 . 2 . . . . 5 GLU HG3 . 16360 1 47 . 1 1 6 6 GLU C C 13 179.215 0.30 . 1 . . . . 5 GLU C . 16360 1 48 . 1 1 6 6 GLU CA C 13 59.792 0.30 . 1 . . . . 5 GLU CA . 16360 1 49 . 1 1 6 6 GLU CB C 13 29.249 0.30 . 1 . . . . 5 GLU CB . 16360 1 50 . 1 1 6 6 GLU CG C 13 37.556 0.30 . 1 . . . . 5 GLU CG . 16360 1 51 . 1 1 6 6 GLU N N 15 118.557 0.30 . 1 . . . . 5 GLU N . 16360 1 52 . 1 1 7 7 THR H H 1 8.383 0.02 . 1 . . . . 6 THR H . 16360 1 53 . 1 1 7 7 THR HA H 1 4.003 0.02 . 1 . . . . 6 THR HA . 16360 1 54 . 1 1 7 7 THR HB H 1 4.374 0.02 . 1 . . . . 6 THR HB . 16360 1 55 . 1 1 7 7 THR HG21 H 1 1.279 0.02 . 1 . . . . 6 THR MG . 16360 1 56 . 1 1 7 7 THR HG22 H 1 1.279 0.02 . 1 . . . . 6 THR MG . 16360 1 57 . 1 1 7 7 THR HG23 H 1 1.279 0.02 . 1 . . . . 6 THR MG . 16360 1 58 . 1 1 7 7 THR C C 13 176.797 0.30 . 1 . . . . 6 THR C . 16360 1 59 . 1 1 7 7 THR CA C 13 66.673 0.30 . 1 . . . . 6 THR CA . 16360 1 60 . 1 1 7 7 THR CB C 13 68.709 0.30 . 1 . . . . 6 THR CB . 16360 1 61 . 1 1 7 7 THR CG2 C 13 21.587 0.30 . 1 . . . . 6 THR CG2 . 16360 1 62 . 1 1 7 7 THR N N 15 115.847 0.30 . 1 . . . . 6 THR N . 16360 1 63 . 1 1 8 8 ALA H H 1 8.278 0.02 . 1 . . . . 7 ALA H . 16360 1 64 . 1 1 8 8 ALA HA H 1 4.257 0.02 . 1 . . . . 7 ALA HA . 16360 1 65 . 1 1 8 8 ALA HB1 H 1 1.667 0.02 . 1 . . . . 7 ALA MB . 16360 1 66 . 1 1 8 8 ALA HB2 H 1 1.667 0.02 . 1 . . . . 7 ALA MB . 16360 1 67 . 1 1 8 8 ALA HB3 H 1 1.667 0.02 . 1 . . . . 7 ALA MB . 16360 1 68 . 1 1 8 8 ALA C C 13 179.868 0.30 . 1 . . . . 7 ALA C . 16360 1 69 . 1 1 8 8 ALA CA C 13 55.629 0.30 . 1 . . . . 7 ALA CA . 16360 1 70 . 1 1 8 8 ALA CB C 13 18.125 0.30 . 1 . . . . 7 ALA CB . 16360 1 71 . 1 1 8 8 ALA N N 15 125.755 0.30 . 1 . . . . 7 ALA N . 16360 1 72 . 1 1 9 9 MET H H 1 8.097 0.02 . 1 . . . . 8 MET H . 16360 1 73 . 1 1 9 9 MET HA H 1 4.838 0.02 . 1 . . . . 8 MET HA . 16360 1 74 . 1 1 9 9 MET HB2 H 1 2.510 0.02 . 2 . . . . 8 MET HB2 . 16360 1 75 . 1 1 9 9 MET HB3 H 1 2.258 0.02 . 2 . . . . 8 MET HB3 . 16360 1 76 . 1 1 9 9 MET HE1 H 1 2.013 0.02 . 1 . . . . 8 MET ME . 16360 1 77 . 1 1 9 9 MET HE2 H 1 2.013 0.02 . 1 . . . . 8 MET ME . 16360 1 78 . 1 1 9 9 MET HE3 H 1 2.013 0.02 . 1 . . . . 8 MET ME . 16360 1 79 . 1 1 9 9 MET HG2 H 1 2.829 0.02 . 2 . . . . 8 MET HG2 . 16360 1 80 . 1 1 9 9 MET HG3 H 1 2.701 0.02 . 2 . . . . 8 MET HG3 . 16360 1 81 . 1 1 9 9 MET C C 13 179.694 0.30 . 1 . . . . 8 MET C . 16360 1 82 . 1 1 9 9 MET CA C 13 56.675 0.30 . 1 . . . . 8 MET CA . 16360 1 83 . 1 1 9 9 MET CB C 13 28.950 0.30 . 1 . . . . 8 MET CB . 16360 1 84 . 1 1 9 9 MET CE C 13 14.610 0.30 . 1 . . . . 8 MET CE . 16360 1 85 . 1 1 9 9 MET CG C 13 30.748 0.30 . 1 . . . . 8 MET CG . 16360 1 86 . 1 1 9 9 MET N N 15 115.116 0.30 . 1 . . . . 8 MET N . 16360 1 87 . 1 1 10 10 GLU H H 1 8.678 0.02 . 1 . . . . 9 GLU H . 16360 1 88 . 1 1 10 10 GLU HA H 1 4.090 0.02 . 1 . . . . 9 GLU HA . 16360 1 89 . 1 1 10 10 GLU HB2 H 1 2.411 0.02 . 2 . . . . 9 GLU HB2 . 16360 1 90 . 1 1 10 10 GLU HB3 H 1 2.188 0.02 . 2 . . . . 9 GLU HB3 . 16360 1 91 . 1 1 10 10 GLU HG2 H 1 2.388 0.02 . 2 . . . . 9 GLU HG2 . 16360 1 92 . 1 1 10 10 GLU HG3 H 1 2.688 0.02 . 2 . . . . 9 GLU HG3 . 16360 1 93 . 1 1 10 10 GLU C C 13 179.582 0.30 . 1 . . . . 9 GLU C . 16360 1 94 . 1 1 10 10 GLU CA C 13 60.381 0.30 . 1 . . . . 9 GLU CA . 16360 1 95 . 1 1 10 10 GLU CB C 13 28.892 0.30 . 1 . . . . 9 GLU CB . 16360 1 96 . 1 1 10 10 GLU CG C 13 36.657 0.30 . 1 . . . . 9 GLU CG . 16360 1 97 . 1 1 10 10 GLU N N 15 120.490 0.30 . 1 . . . . 9 GLU N . 16360 1 98 . 1 1 11 11 THR H H 1 8.429 0.02 . 1 . . . . 10 THR H . 16360 1 99 . 1 1 11 11 THR HA H 1 4.107 0.02 . 1 . . . . 10 THR HA . 16360 1 100 . 1 1 11 11 THR HB H 1 4.652 0.02 . 1 . . . . 10 THR HB . 16360 1 101 . 1 1 11 11 THR HG21 H 1 1.225 0.02 . 1 . . . . 10 THR MG . 16360 1 102 . 1 1 11 11 THR HG22 H 1 1.225 0.02 . 1 . . . . 10 THR MG . 16360 1 103 . 1 1 11 11 THR HG23 H 1 1.225 0.02 . 1 . . . . 10 THR MG . 16360 1 104 . 1 1 11 11 THR C C 13 175.994 0.30 . 1 . . . . 10 THR C . 16360 1 105 . 1 1 11 11 THR CA C 13 67.386 0.30 . 1 . . . . 10 THR CA . 16360 1 106 . 1 1 11 11 THR CB C 13 67.176 0.30 . 1 . . . . 10 THR CB . 16360 1 107 . 1 1 11 11 THR CG2 C 13 22.412 0.30 . 1 . . . . 10 THR CG2 . 16360 1 108 . 1 1 11 11 THR N N 15 118.652 0.30 . 1 . . . . 10 THR N . 16360 1 109 . 1 1 12 12 LEU H H 1 8.324 0.02 . 1 . . . . 11 LEU H . 16360 1 110 . 1 1 12 12 LEU HA H 1 4.050 0.02 . 1 . . . . 11 LEU HA . 16360 1 111 . 1 1 12 12 LEU HB2 H 1 2.514 0.02 . 2 . . . . 11 LEU HB2 . 16360 1 112 . 1 1 12 12 LEU HB3 H 1 1.738 0.02 . 2 . . . . 11 LEU HB3 . 16360 1 113 . 1 1 12 12 LEU HD11 H 1 0.946 0.02 . 2 . . . . 11 LEU MD1 . 16360 1 114 . 1 1 12 12 LEU HD12 H 1 0.946 0.02 . 2 . . . . 11 LEU MD1 . 16360 1 115 . 1 1 12 12 LEU HD13 H 1 0.946 0.02 . 2 . . . . 11 LEU MD1 . 16360 1 116 . 1 1 12 12 LEU HD21 H 1 0.837 0.02 . 2 . . . . 11 LEU MD2 . 16360 1 117 . 1 1 12 12 LEU HD22 H 1 0.837 0.02 . 2 . . . . 11 LEU MD2 . 16360 1 118 . 1 1 12 12 LEU HD23 H 1 0.837 0.02 . 2 . . . . 11 LEU MD2 . 16360 1 119 . 1 1 12 12 LEU HG H 1 1.844 0.02 . 1 . . . . 11 LEU HG . 16360 1 120 . 1 1 12 12 LEU C C 13 181.712 0.30 . 1 . . . . 11 LEU C . 16360 1 121 . 1 1 12 12 LEU CA C 13 60.309 0.30 . 1 . . . . 11 LEU CA . 16360 1 122 . 1 1 12 12 LEU CB C 13 41.980 0.30 . 1 . . . . 11 LEU CB . 16360 1 123 . 1 1 12 12 LEU CD1 C 13 25.679 0.30 . 2 . . . . 11 LEU CD1 . 16360 1 124 . 1 1 12 12 LEU CD2 C 13 24.740 0.30 . 2 . . . . 11 LEU CD2 . 16360 1 125 . 1 1 12 12 LEU CG C 13 29.574 0.30 . 1 . . . . 11 LEU CG . 16360 1 126 . 1 1 12 12 LEU N N 15 121.850 0.30 . 1 . . . . 11 LEU N . 16360 1 127 . 1 1 13 13 ILE H H 1 8.447 0.02 . 1 . . . . 12 ILE H . 16360 1 128 . 1 1 13 13 ILE HA H 1 3.545 0.02 . 1 . . . . 12 ILE HA . 16360 1 129 . 1 1 13 13 ILE HB H 1 1.848 0.02 . 1 . . . . 12 ILE HB . 16360 1 130 . 1 1 13 13 ILE HD11 H 1 -0.072 0.02 . 1 . . . . 12 ILE MD . 16360 1 131 . 1 1 13 13 ILE HD12 H 1 -0.072 0.02 . 1 . . . . 12 ILE MD . 16360 1 132 . 1 1 13 13 ILE HD13 H 1 -0.072 0.02 . 1 . . . . 12 ILE MD . 16360 1 133 . 1 1 13 13 ILE HG12 H 1 0.151 0.02 . 2 . . . . 12 ILE HG12 . 16360 1 134 . 1 1 13 13 ILE HG13 H 1 1.866 0.02 . 2 . . . . 12 ILE HG13 . 16360 1 135 . 1 1 13 13 ILE HG21 H 1 0.577 0.02 . 1 . . . . 12 ILE MG . 16360 1 136 . 1 1 13 13 ILE HG22 H 1 0.577 0.02 . 1 . . . . 12 ILE MG . 16360 1 137 . 1 1 13 13 ILE HG23 H 1 0.577 0.02 . 1 . . . . 12 ILE MG . 16360 1 138 . 1 1 13 13 ILE C C 13 176.211 0.30 . 1 . . . . 12 ILE C . 16360 1 139 . 1 1 13 13 ILE CA C 13 66.087 0.30 . 1 . . . . 12 ILE CA . 16360 1 140 . 1 1 13 13 ILE CB C 13 38.429 0.30 . 1 . . . . 12 ILE CB . 16360 1 141 . 1 1 13 13 ILE CD1 C 13 16.022 0.30 . 1 . . . . 12 ILE CD1 . 16360 1 142 . 1 1 13 13 ILE CG1 C 13 29.423 0.30 . 1 . . . . 12 ILE CG1 . 16360 1 143 . 1 1 13 13 ILE CG2 C 13 14.180 0.30 . 1 . . . . 12 ILE CG2 . 16360 1 144 . 1 1 13 13 ILE N N 15 121.173 0.30 . 1 . . . . 12 ILE N . 16360 1 145 . 1 1 14 14 ASN H H 1 8.607 0.02 . 1 . . . . 13 ASN H . 16360 1 146 . 1 1 14 14 ASN HA H 1 4.352 0.02 . 1 . . . . 13 ASN HA . 16360 1 147 . 1 1 14 14 ASN HB2 H 1 3.043 0.02 . 2 . . . . 13 ASN HB2 . 16360 1 148 . 1 1 14 14 ASN HB3 H 1 2.889 0.02 . 2 . . . . 13 ASN HB3 . 16360 1 149 . 1 1 14 14 ASN HD21 H 1 7.657 0.02 . 2 . . . . 13 ASN HD21 . 16360 1 150 . 1 1 14 14 ASN HD22 H 1 6.884 0.02 . 2 . . . . 13 ASN HD22 . 16360 1 151 . 1 1 14 14 ASN C C 13 179.211 0.30 . 1 . . . . 13 ASN C . 16360 1 152 . 1 1 14 14 ASN CA C 13 56.661 0.30 . 1 . . . . 13 ASN CA . 16360 1 153 . 1 1 14 14 ASN CB C 13 38.047 0.30 . 1 . . . . 13 ASN CB . 16360 1 154 . 1 1 14 14 ASN N N 15 120.400 0.30 . 1 . . . . 13 ASN N . 16360 1 155 . 1 1 14 14 ASN ND2 N 15 111.746 0.30 . 1 . . . . 13 ASN ND2 . 16360 1 156 . 1 1 15 15 VAL H H 1 8.839 0.02 . 1 . . . . 14 VAL H . 16360 1 157 . 1 1 15 15 VAL HA H 1 3.849 0.02 . 1 . . . . 14 VAL HA . 16360 1 158 . 1 1 15 15 VAL HB H 1 2.183 0.02 . 1 . . . . 14 VAL HB . 16360 1 159 . 1 1 15 15 VAL HG11 H 1 1.142 0.02 . 2 . . . . 14 VAL MG1 . 16360 1 160 . 1 1 15 15 VAL HG12 H 1 1.142 0.02 . 2 . . . . 14 VAL MG1 . 16360 1 161 . 1 1 15 15 VAL HG13 H 1 1.142 0.02 . 2 . . . . 14 VAL MG1 . 16360 1 162 . 1 1 15 15 VAL HG21 H 1 1.136 0.02 . 2 . . . . 14 VAL MG2 . 16360 1 163 . 1 1 15 15 VAL HG22 H 1 1.136 0.02 . 2 . . . . 14 VAL MG2 . 16360 1 164 . 1 1 15 15 VAL HG23 H 1 1.136 0.02 . 2 . . . . 14 VAL MG2 . 16360 1 165 . 1 1 15 15 VAL C C 13 177.308 0.30 . 1 . . . . 14 VAL C . 16360 1 166 . 1 1 15 15 VAL CA C 13 66.708 0.30 . 1 . . . . 14 VAL CA . 16360 1 167 . 1 1 15 15 VAL CB C 13 31.810 0.30 . 1 . . . . 14 VAL CB . 16360 1 168 . 1 1 15 15 VAL CG1 C 13 22.756 0.30 . 2 . . . . 14 VAL CG1 . 16360 1 169 . 1 1 15 15 VAL CG2 C 13 21.929 0.30 . 2 . . . . 14 VAL CG2 . 16360 1 170 . 1 1 15 15 VAL N N 15 121.700 0.30 . 1 . . . . 14 VAL N . 16360 1 171 . 1 1 16 16 PHE H H 1 7.482 0.02 . 1 . . . . 15 PHE H . 16360 1 172 . 1 1 16 16 PHE HA H 1 3.574 0.02 . 1 . . . . 15 PHE HA . 16360 1 173 . 1 1 16 16 PHE HB2 H 1 3.353 0.02 . 2 . . . . 15 PHE HB2 . 16360 1 174 . 1 1 16 16 PHE HB3 H 1 2.867 0.02 . 2 . . . . 15 PHE HB3 . 16360 1 175 . 1 1 16 16 PHE HD1 H 1 6.354 0.02 . 1 . . . . 15 PHE HD1 . 16360 1 176 . 1 1 16 16 PHE HD2 H 1 6.354 0.02 . 1 . . . . 15 PHE HD2 . 16360 1 177 . 1 1 16 16 PHE HE1 H 1 7.226 0.02 . 1 . . . . 15 PHE HE1 . 16360 1 178 . 1 1 16 16 PHE HE2 H 1 7.226 0.02 . 1 . . . . 15 PHE HE2 . 16360 1 179 . 1 1 16 16 PHE HZ H 1 7.273 0.02 . 1 . . . . 15 PHE HZ . 16360 1 180 . 1 1 16 16 PHE C C 13 177.724 0.30 . 1 . . . . 15 PHE C . 16360 1 181 . 1 1 16 16 PHE CA C 13 62.371 0.30 . 1 . . . . 15 PHE CA . 16360 1 182 . 1 1 16 16 PHE CB C 13 39.497 0.30 . 1 . . . . 15 PHE CB . 16360 1 183 . 1 1 16 16 PHE CD1 C 13 131.612 0.30 . 1 . . . . 15 PHE CD1 . 16360 1 184 . 1 1 16 16 PHE CD2 C 13 131.612 0.30 . 1 . . . . 15 PHE CD2 . 16360 1 185 . 1 1 16 16 PHE CE1 C 13 131.433 0.30 . 1 . . . . 15 PHE CE1 . 16360 1 186 . 1 1 16 16 PHE CE2 C 13 131.433 0.30 . 1 . . . . 15 PHE CE2 . 16360 1 187 . 1 1 16 16 PHE CZ C 13 129.612 0.30 . 1 . . . . 15 PHE CZ . 16360 1 188 . 1 1 16 16 PHE N N 15 120.132 0.30 . 1 . . . . 15 PHE N . 16360 1 189 . 1 1 17 17 HIS H H 1 9.213 0.02 . 1 . . . . 16 HIS H . 16360 1 190 . 1 1 17 17 HIS HA H 1 5.151 0.02 . 1 . . . . 16 HIS HA . 16360 1 191 . 1 1 17 17 HIS HB2 H 1 3.090 0.02 . 2 . . . . 16 HIS HB2 . 16360 1 192 . 1 1 17 17 HIS HB3 H 1 2.853 0.02 . 2 . . . . 16 HIS HB3 . 16360 1 193 . 1 1 17 17 HIS HD2 H 1 6.979 0.02 . 1 . . . . 16 HIS HD2 . 16360 1 194 . 1 1 17 17 HIS HE1 H 1 7.877 0.02 . 5 . . . . 16 HIS HE1 . 16360 1 195 . 1 1 17 17 HIS C C 13 177.922 0.30 . 1 . . . . 16 HIS C . 16360 1 196 . 1 1 17 17 HIS CA C 13 55.586 0.30 . 1 . . . . 16 HIS CA . 16360 1 197 . 1 1 17 17 HIS CB C 13 30.410 0.30 . 1 . . . . 16 HIS CB . 16360 1 198 . 1 1 17 17 HIS CD2 C 13 121.269 0.30 . 1 . . . . 16 HIS CD2 . 16360 1 199 . 1 1 17 17 HIS CE1 C 13 137.354 0.30 . 1 . . . . 16 HIS CE1 . 16360 1 200 . 1 1 17 17 HIS N N 15 118.808 0.30 . 1 . . . . 16 HIS N . 16360 1 201 . 1 1 18 18 ALA H H 1 8.119 0.02 . 1 . . . . 17 ALA H . 16360 1 202 . 1 1 18 18 ALA HA H 1 3.817 0.02 . 1 . . . . 17 ALA HA . 16360 1 203 . 1 1 18 18 ALA HB1 H 1 1.408 0.02 . 1 . . . . 17 ALA MB . 16360 1 204 . 1 1 18 18 ALA HB2 H 1 1.408 0.02 . 1 . . . . 17 ALA MB . 16360 1 205 . 1 1 18 18 ALA HB3 H 1 1.408 0.02 . 1 . . . . 17 ALA MB . 16360 1 206 . 1 1 18 18 ALA C C 13 178.733 0.30 . 1 . . . . 17 ALA C . 16360 1 207 . 1 1 18 18 ALA CA C 13 54.463 0.30 . 1 . . . . 17 ALA CA . 16360 1 208 . 1 1 18 18 ALA CB C 13 17.670 0.30 . 1 . . . . 17 ALA CB . 16360 1 209 . 1 1 18 18 ALA N N 15 121.389 0.30 . 1 . . . . 17 ALA N . 16360 1 210 . 1 1 19 19 HIS H H 1 7.369 0.02 . 1 . . . . 18 HIS H . 16360 1 211 . 1 1 19 19 HIS HA H 1 4.342 0.02 . 1 . . . . 18 HIS HA . 16360 1 212 . 1 1 19 19 HIS HB2 H 1 3.119 0.02 . 2 . . . . 18 HIS HB2 . 16360 1 213 . 1 1 19 19 HIS HB3 H 1 2.743 0.02 . 2 . . . . 18 HIS HB3 . 16360 1 214 . 1 1 19 19 HIS HD2 H 1 7.812 0.02 . 1 . . . . 18 HIS HD2 . 16360 1 215 . 1 1 19 19 HIS HE1 H 1 8.453 0.02 . 5 . . . . 18 HIS HE1 . 16360 1 216 . 1 1 19 19 HIS C C 13 175.762 0.30 . 1 . . . . 18 HIS C . 16360 1 217 . 1 1 19 19 HIS CA C 13 57.031 0.30 . 1 . . . . 18 HIS CA . 16360 1 218 . 1 1 19 19 HIS CB C 13 31.140 0.30 . 1 . . . . 18 HIS CB . 16360 1 219 . 1 1 19 19 HIS CD2 C 13 122.407 0.30 . 1 . . . . 18 HIS CD2 . 16360 1 220 . 1 1 19 19 HIS CE1 C 13 137.063 0.30 . 1 . . . . 18 HIS CE1 . 16360 1 221 . 1 1 19 19 HIS N N 15 112.664 0.30 . 1 . . . . 18 HIS N . 16360 1 222 . 1 1 20 20 SER H H 1 9.434 0.02 . 1 . . . . 19 SER H . 16360 1 223 . 1 1 20 20 SER HA H 1 4.118 0.02 . 1 . . . . 19 SER HA . 16360 1 224 . 1 1 20 20 SER HB2 H 1 3.673 0.02 . 2 . . . . 19 SER HB2 . 16360 1 225 . 1 1 20 20 SER HB3 H 1 2.536 0.02 . 2 . . . . 19 SER HB3 . 16360 1 226 . 1 1 20 20 SER C C 13 176.469 0.30 . 1 . . . . 19 SER C . 16360 1 227 . 1 1 20 20 SER CA C 13 60.778 0.30 . 1 . . . . 19 SER CA . 16360 1 228 . 1 1 20 20 SER CB C 13 61.746 0.30 . 1 . . . . 19 SER CB . 16360 1 229 . 1 1 20 20 SER N N 15 121.405 0.30 . 1 . . . . 19 SER N . 16360 1 230 . 1 1 21 21 GLY H H 1 8.227 0.02 . 1 . . . . 20 GLY H . 16360 1 231 . 1 1 21 21 GLY HA2 H 1 3.891 0.02 . 2 . . . . 20 GLY HA2 . 16360 1 232 . 1 1 21 21 GLY HA3 H 1 3.676 0.02 . 2 . . . . 20 GLY HA3 . 16360 1 233 . 1 1 21 21 GLY C C 13 175.019 0.30 . 1 . . . . 20 GLY C . 16360 1 234 . 1 1 21 21 GLY CA C 13 45.348 0.30 . 1 . . . . 20 GLY CA . 16360 1 235 . 1 1 21 21 GLY N N 15 107.061 0.30 . 1 . . . . 20 GLY N . 16360 1 236 . 1 1 22 22 LYS H H 1 7.282 0.02 . 1 . . . . 21 LYS H . 16360 1 237 . 1 1 22 22 LYS HA H 1 3.983 0.02 . 1 . . . . 21 LYS HA . 16360 1 238 . 1 1 22 22 LYS HB2 H 1 1.774 0.02 . 2 . . . . 21 LYS HB2 . 16360 1 239 . 1 1 22 22 LYS HB3 H 1 1.810 0.02 . 2 . . . . 21 LYS HB3 . 16360 1 240 . 1 1 22 22 LYS HD2 H 1 1.656 0.02 . 2 . . . . 21 LYS HD2 . 16360 1 241 . 1 1 22 22 LYS HD3 H 1 1.627 0.02 . 2 . . . . 21 LYS HD3 . 16360 1 242 . 1 1 22 22 LYS HE2 H 1 2.912 0.02 . 2 . . . . 21 LYS HE2 . 16360 1 243 . 1 1 22 22 LYS HE3 H 1 2.947 0.02 . 2 . . . . 21 LYS HE3 . 16360 1 244 . 1 1 22 22 LYS HG2 H 1 1.318 0.02 . 2 . . . . 21 LYS HG2 . 16360 1 245 . 1 1 22 22 LYS HG3 H 1 1.450 0.02 . 2 . . . . 21 LYS HG3 . 16360 1 246 . 1 1 22 22 LYS C C 13 176.829 0.30 . 1 . . . . 21 LYS C . 16360 1 247 . 1 1 22 22 LYS CA C 13 58.529 0.30 . 1 . . . . 21 LYS CA . 16360 1 248 . 1 1 22 22 LYS CB C 13 32.836 0.30 . 1 . . . . 21 LYS CB . 16360 1 249 . 1 1 22 22 LYS CD C 13 29.162 0.30 . 1 . . . . 21 LYS CD . 16360 1 250 . 1 1 22 22 LYS CE C 13 41.784 0.30 . 1 . . . . 21 LYS CE . 16360 1 251 . 1 1 22 22 LYS CG C 13 25.312 0.30 . 1 . . . . 21 LYS CG . 16360 1 252 . 1 1 22 22 LYS N N 15 119.069 0.30 . 1 . . . . 21 LYS N . 16360 1 253 . 1 1 23 23 GLU H H 1 7.623 0.02 . 1 . . . . 22 GLU H . 16360 1 254 . 1 1 23 23 GLU HA H 1 4.425 0.02 . 1 . . . . 22 GLU HA . 16360 1 255 . 1 1 23 23 GLU HB2 H 1 2.113 0.02 . 2 . . . . 22 GLU HB2 . 16360 1 256 . 1 1 23 23 GLU HB3 H 1 1.908 0.02 . 2 . . . . 22 GLU HB3 . 16360 1 257 . 1 1 23 23 GLU HG2 H 1 2.185 0.02 . 2 . . . . 22 GLU HG2 . 16360 1 258 . 1 1 23 23 GLU HG3 H 1 2.169 0.02 . 2 . . . . 22 GLU HG3 . 16360 1 259 . 1 1 23 23 GLU C C 13 175.530 0.30 . 1 . . . . 22 GLU C . 16360 1 260 . 1 1 23 23 GLU CA C 13 55.329 0.30 . 1 . . . . 22 GLU CA . 16360 1 261 . 1 1 23 23 GLU CB C 13 31.522 0.30 . 1 . . . . 22 GLU CB . 16360 1 262 . 1 1 23 23 GLU CG C 13 35.873 0.30 . 1 . . . . 22 GLU CG . 16360 1 263 . 1 1 23 23 GLU N N 15 116.129 0.30 . 1 . . . . 22 GLU N . 16360 1 264 . 1 1 24 24 GLY H H 1 8.218 0.02 . 1 . . . . 23 GLY H . 16360 1 265 . 1 1 24 24 GLY HA2 H 1 3.978 0.02 . 2 . . . . 23 GLY HA2 . 16360 1 266 . 1 1 24 24 GLY HA3 H 1 3.675 0.02 . 2 . . . . 23 GLY HA3 . 16360 1 267 . 1 1 24 24 GLY C C 13 174.022 0.30 . 1 . . . . 23 GLY C . 16360 1 268 . 1 1 24 24 GLY CA C 13 45.971 0.30 . 1 . . . . 23 GLY CA . 16360 1 269 . 1 1 24 24 GLY N N 15 108.262 0.30 . 1 . . . . 23 GLY N . 16360 1 270 . 1 1 25 25 ASP H H 1 8.321 0.02 . 1 . . . . 24 ASP H . 16360 1 271 . 1 1 25 25 ASP HA H 1 4.552 0.02 . 1 . . . . 24 ASP HA . 16360 1 272 . 1 1 25 25 ASP HB2 H 1 2.766 0.02 . 2 . . . . 24 ASP HB2 . 16360 1 273 . 1 1 25 25 ASP HB3 H 1 2.576 0.02 . 2 . . . . 24 ASP HB3 . 16360 1 274 . 1 1 25 25 ASP C C 13 177.632 0.30 . 1 . . . . 24 ASP C . 16360 1 275 . 1 1 25 25 ASP CA C 13 53.712 0.30 . 1 . . . . 24 ASP CA . 16360 1 276 . 1 1 25 25 ASP CB C 13 42.561 0.30 . 1 . . . . 24 ASP CB . 16360 1 277 . 1 1 25 25 ASP N N 15 124.301 0.30 . 1 . . . . 24 ASP N . 16360 1 278 . 1 1 26 26 LYS H H 1 8.370 0.02 . 1 . . . . 25 LYS H . 16360 1 279 . 1 1 26 26 LYS HA H 1 4.089 0.02 . 1 . . . . 25 LYS HA . 16360 1 280 . 1 1 26 26 LYS HB2 H 1 1.649 0.02 . 2 . . . . 25 LYS HB2 . 16360 1 281 . 1 1 26 26 LYS HB3 H 1 1.503 0.02 . 2 . . . . 25 LYS HB3 . 16360 1 282 . 1 1 26 26 LYS HD2 H 1 1.086 0.02 . 2 . . . . 25 LYS HD2 . 16360 1 283 . 1 1 26 26 LYS HD3 H 1 1.211 0.02 . 2 . . . . 25 LYS HD3 . 16360 1 284 . 1 1 26 26 LYS HE2 H 1 2.219 0.02 . 2 . . . . 25 LYS HE2 . 16360 1 285 . 1 1 26 26 LYS HE3 H 1 2.196 0.02 . 2 . . . . 25 LYS HE3 . 16360 1 286 . 1 1 26 26 LYS HG2 H 1 0.702 0.02 . 2 . . . . 25 LYS HG2 . 16360 1 287 . 1 1 26 26 LYS HG3 H 1 0.095 0.02 . 2 . . . . 25 LYS HG3 . 16360 1 288 . 1 1 26 26 LYS C C 13 175.994 0.30 . 1 . . . . 25 LYS C . 16360 1 289 . 1 1 26 26 LYS CA C 13 57.674 0.30 . 1 . . . . 25 LYS CA . 16360 1 290 . 1 1 26 26 LYS CB C 13 32.033 0.30 . 1 . . . . 25 LYS CB . 16360 1 291 . 1 1 26 26 LYS CD C 13 29.386 0.30 . 1 . . . . 25 LYS CD . 16360 1 292 . 1 1 26 26 LYS CE C 13 41.750 0.30 . 1 . . . . 25 LYS CE . 16360 1 293 . 1 1 26 26 LYS CG C 13 22.607 0.30 . 1 . . . . 25 LYS CG . 16360 1 294 . 1 1 26 26 LYS N N 15 125.318 0.30 . 1 . . . . 25 LYS N . 16360 1 295 . 1 1 27 27 TYR H H 1 8.512 0.02 . 1 . . . . 26 TYR H . 16360 1 296 . 1 1 27 27 TYR HA H 1 5.077 0.02 . 1 . . . . 26 TYR HA . 16360 1 297 . 1 1 27 27 TYR HB2 H 1 3.552 0.02 . 2 . . . . 26 TYR HB2 . 16360 1 298 . 1 1 27 27 TYR HB3 H 1 2.971 0.02 . 2 . . . . 26 TYR HB3 . 16360 1 299 . 1 1 27 27 TYR HD1 H 1 7.129 0.02 . 1 . . . . 26 TYR HD1 . 16360 1 300 . 1 1 27 27 TYR HD2 H 1 7.129 0.02 . 1 . . . . 26 TYR HD2 . 16360 1 301 . 1 1 27 27 TYR HE1 H 1 6.068 0.02 . 1 . . . . 26 TYR HE1 . 16360 1 302 . 1 1 27 27 TYR HE2 H 1 6.068 0.02 . 1 . . . . 26 TYR HE2 . 16360 1 303 . 1 1 27 27 TYR C C 13 175.573 0.30 . 1 . . . . 26 TYR C . 16360 1 304 . 1 1 27 27 TYR CA C 13 57.434 0.30 . 1 . . . . 26 TYR CA . 16360 1 305 . 1 1 27 27 TYR CB C 13 37.801 0.30 . 1 . . . . 26 TYR CB . 16360 1 306 . 1 1 27 27 TYR CD1 C 13 132.428 0.30 . 1 . . . . 26 TYR CD1 . 16360 1 307 . 1 1 27 27 TYR CD2 C 13 132.428 0.30 . 1 . . . . 26 TYR CD2 . 16360 1 308 . 1 1 27 27 TYR CE1 C 13 117.649 0.30 . 1 . . . . 26 TYR CE1 . 16360 1 309 . 1 1 27 27 TYR CE2 C 13 117.649 0.30 . 1 . . . . 26 TYR CE2 . 16360 1 310 . 1 1 27 27 TYR N N 15 117.268 0.30 . 1 . . . . 26 TYR N . 16360 1 311 . 1 1 28 28 LYS H H 1 7.764 0.02 . 1 . . . . 27 LYS H . 16360 1 312 . 1 1 28 28 LYS HA H 1 5.466 0.02 . 1 . . . . 27 LYS HA . 16360 1 313 . 1 1 28 28 LYS HB2 H 1 1.663 0.02 . 2 . . . . 27 LYS HB2 . 16360 1 314 . 1 1 28 28 LYS HB3 H 1 1.784 0.02 . 2 . . . . 27 LYS HB3 . 16360 1 315 . 1 1 28 28 LYS HD2 H 1 1.752 0.02 . 2 . . . . 27 LYS HD2 . 16360 1 316 . 1 1 28 28 LYS HD3 H 1 1.485 0.02 . 2 . . . . 27 LYS HD3 . 16360 1 317 . 1 1 28 28 LYS HE2 H 1 3.035 0.02 . 2 . . . . 27 LYS HE2 . 16360 1 318 . 1 1 28 28 LYS HE3 H 1 2.973 0.02 . 2 . . . . 27 LYS HE3 . 16360 1 319 . 1 1 28 28 LYS HG2 H 1 1.496 0.02 . 2 . . . . 27 LYS HG2 . 16360 1 320 . 1 1 28 28 LYS HG3 H 1 1.272 0.02 . 2 . . . . 27 LYS HG3 . 16360 1 321 . 1 1 28 28 LYS C C 13 174.169 0.30 . 1 . . . . 27 LYS C . 16360 1 322 . 1 1 28 28 LYS CA C 13 54.029 0.30 . 1 . . . . 27 LYS CA . 16360 1 323 . 1 1 28 28 LYS CB C 13 37.408 0.30 . 1 . . . . 27 LYS CB . 16360 1 324 . 1 1 28 28 LYS CD C 13 28.739 0.30 . 1 . . . . 27 LYS CD . 16360 1 325 . 1 1 28 28 LYS CE C 13 42.371 0.30 . 1 . . . . 27 LYS CE . 16360 1 326 . 1 1 28 28 LYS CG C 13 24.590 0.30 . 1 . . . . 27 LYS CG . 16360 1 327 . 1 1 28 28 LYS N N 15 117.837 0.30 . 1 . . . . 27 LYS N . 16360 1 328 . 1 1 29 29 LEU H H 1 8.764 0.02 . 1 . . . . 28 LEU H . 16360 1 329 . 1 1 29 29 LEU HA H 1 4.734 0.02 . 1 . . . . 28 LEU HA . 16360 1 330 . 1 1 29 29 LEU HB2 H 1 1.566 0.02 . 2 . . . . 28 LEU HB2 . 16360 1 331 . 1 1 29 29 LEU HB3 H 1 0.992 0.02 . 2 . . . . 28 LEU HB3 . 16360 1 332 . 1 1 29 29 LEU HD11 H 1 0.560 0.02 . 2 . . . . 28 LEU MD1 . 16360 1 333 . 1 1 29 29 LEU HD12 H 1 0.560 0.02 . 2 . . . . 28 LEU MD1 . 16360 1 334 . 1 1 29 29 LEU HD13 H 1 0.560 0.02 . 2 . . . . 28 LEU MD1 . 16360 1 335 . 1 1 29 29 LEU HD21 H 1 0.513 0.02 . 2 . . . . 28 LEU MD2 . 16360 1 336 . 1 1 29 29 LEU HD22 H 1 0.513 0.02 . 2 . . . . 28 LEU MD2 . 16360 1 337 . 1 1 29 29 LEU HD23 H 1 0.513 0.02 . 2 . . . . 28 LEU MD2 . 16360 1 338 . 1 1 29 29 LEU HG H 1 1.560 0.02 . 1 . . . . 28 LEU HG . 16360 1 339 . 1 1 29 29 LEU C C 13 175.714 0.30 . 1 . . . . 28 LEU C . 16360 1 340 . 1 1 29 29 LEU CA C 13 53.142 0.30 . 1 . . . . 28 LEU CA . 16360 1 341 . 1 1 29 29 LEU CB C 13 46.207 0.30 . 1 . . . . 28 LEU CB . 16360 1 342 . 1 1 29 29 LEU CD1 C 13 26.036 0.30 . 2 . . . . 28 LEU CD1 . 16360 1 343 . 1 1 29 29 LEU CD2 C 13 26.787 0.30 . 2 . . . . 28 LEU CD2 . 16360 1 344 . 1 1 29 29 LEU CG C 13 26.080 0.30 . 1 . . . . 28 LEU CG . 16360 1 345 . 1 1 29 29 LEU N N 15 120.711 0.30 . 1 . . . . 28 LEU N . 16360 1 346 . 1 1 30 30 SER H H 1 8.850 0.02 . 1 . . . . 29 SER H . 16360 1 347 . 1 1 30 30 SER HA H 1 5.012 0.02 . 1 . . . . 29 SER HA . 16360 1 348 . 1 1 30 30 SER HB2 H 1 4.501 0.02 . 2 . . . . 29 SER HB2 . 16360 1 349 . 1 1 30 30 SER HB3 H 1 4.121 0.02 . 2 . . . . 29 SER HB3 . 16360 1 350 . 1 1 30 30 SER C C 13 175.735 0.30 . 1 . . . . 29 SER C . 16360 1 351 . 1 1 30 30 SER CA C 13 58.005 0.30 . 1 . . . . 29 SER CA . 16360 1 352 . 1 1 30 30 SER CB C 13 64.338 0.30 . 1 . . . . 29 SER CB . 16360 1 353 . 1 1 30 30 SER N N 15 120.434 0.30 . 1 . . . . 29 SER N . 16360 1 354 . 1 1 31 31 LYS H H 1 8.824 0.02 . 1 . . . . 30 LYS H . 16360 1 355 . 1 1 31 31 LYS HA H 1 3.856 0.02 . 1 . . . . 30 LYS HA . 16360 1 356 . 1 1 31 31 LYS HB2 H 1 2.206 0.02 . 2 . . . . 30 LYS HB2 . 16360 1 357 . 1 1 31 31 LYS HB3 H 1 1.874 0.02 . 2 . . . . 30 LYS HB3 . 16360 1 358 . 1 1 31 31 LYS HD2 H 1 1.934 0.02 . 2 . . . . 30 LYS HD2 . 16360 1 359 . 1 1 31 31 LYS HD3 H 1 1.946 0.02 . 2 . . . . 30 LYS HD3 . 16360 1 360 . 1 1 31 31 LYS HE2 H 1 2.738 0.02 . 2 . . . . 30 LYS HE2 . 16360 1 361 . 1 1 31 31 LYS HE3 H 1 2.728 0.02 . 2 . . . . 30 LYS HE3 . 16360 1 362 . 1 1 31 31 LYS HG2 H 1 1.507 0.02 . 2 . . . . 30 LYS HG2 . 16360 1 363 . 1 1 31 31 LYS HG3 H 1 1.460 0.02 . 2 . . . . 30 LYS HG3 . 16360 1 364 . 1 1 31 31 LYS C C 13 178.389 0.30 . 1 . . . . 30 LYS C . 16360 1 365 . 1 1 31 31 LYS CA C 13 61.621 0.30 . 1 . . . . 30 LYS CA . 16360 1 366 . 1 1 31 31 LYS CB C 13 32.013 0.30 . 1 . . . . 30 LYS CB . 16360 1 367 . 1 1 31 31 LYS CD C 13 29.881 0.30 . 1 . . . . 30 LYS CD . 16360 1 368 . 1 1 31 31 LYS CE C 13 42.136 0.30 . 1 . . . . 30 LYS CE . 16360 1 369 . 1 1 31 31 LYS CG C 13 24.622 0.30 . 1 . . . . 30 LYS CG . 16360 1 370 . 1 1 31 31 LYS N N 15 124.299 0.30 . 1 . . . . 30 LYS N . 16360 1 371 . 1 1 32 32 LYS H H 1 8.719 0.02 . 1 . . . . 31 LYS H . 16360 1 372 . 1 1 32 32 LYS HA H 1 4.154 0.02 . 1 . . . . 31 LYS HA . 16360 1 373 . 1 1 32 32 LYS HB2 H 1 1.890 0.02 . 2 . . . . 31 LYS HB2 . 16360 1 374 . 1 1 32 32 LYS HB3 H 1 1.732 0.02 . 2 . . . . 31 LYS HB3 . 16360 1 375 . 1 1 32 32 LYS HD2 H 1 1.604 0.02 . 2 . . . . 31 LYS HD2 . 16360 1 376 . 1 1 32 32 LYS HD3 H 1 1.664 0.02 . 2 . . . . 31 LYS HD3 . 16360 1 377 . 1 1 32 32 LYS HE2 H 1 2.948 0.02 . 2 . . . . 31 LYS HE2 . 16360 1 378 . 1 1 32 32 LYS HE3 H 1 2.964 0.02 . 2 . . . . 31 LYS HE3 . 16360 1 379 . 1 1 32 32 LYS HG2 H 1 1.466 0.02 . 2 . . . . 31 LYS HG2 . 16360 1 380 . 1 1 32 32 LYS HG3 H 1 1.447 0.02 . 2 . . . . 31 LYS HG3 . 16360 1 381 . 1 1 32 32 LYS C C 13 179.016 0.30 . 1 . . . . 31 LYS C . 16360 1 382 . 1 1 32 32 LYS CA C 13 59.478 0.30 . 1 . . . . 31 LYS CA . 16360 1 383 . 1 1 32 32 LYS CB C 13 32.443 0.30 . 1 . . . . 31 LYS CB . 16360 1 384 . 1 1 32 32 LYS CD C 13 29.413 0.30 . 1 . . . . 31 LYS CD . 16360 1 385 . 1 1 32 32 LYS CE C 13 42.089 0.30 . 1 . . . . 31 LYS CE . 16360 1 386 . 1 1 32 32 LYS CG C 13 24.417 0.30 . 1 . . . . 31 LYS CG . 16360 1 387 . 1 1 32 32 LYS N N 15 120.034 0.30 . 1 . . . . 31 LYS N . 16360 1 388 . 1 1 33 33 GLU H H 1 7.748 0.02 . 1 . . . . 32 GLU H . 16360 1 389 . 1 1 33 33 GLU HA H 1 4.073 0.02 . 1 . . . . 32 GLU HA . 16360 1 390 . 1 1 33 33 GLU HB2 H 1 2.216 0.02 . 2 . . . . 32 GLU HB2 . 16360 1 391 . 1 1 33 33 GLU HB3 H 1 2.099 0.02 . 2 . . . . 32 GLU HB3 . 16360 1 392 . 1 1 33 33 GLU HG2 H 1 2.357 0.02 . 2 . . . . 32 GLU HG2 . 16360 1 393 . 1 1 33 33 GLU HG3 H 1 2.262 0.02 . 2 . . . . 32 GLU HG3 . 16360 1 394 . 1 1 33 33 GLU C C 13 179.139 0.30 . 1 . . . . 32 GLU C . 16360 1 395 . 1 1 33 33 GLU CA C 13 58.411 0.30 . 1 . . . . 32 GLU CA . 16360 1 396 . 1 1 33 33 GLU CB C 13 29.159 0.30 . 1 . . . . 32 GLU CB . 16360 1 397 . 1 1 33 33 GLU CG C 13 36.881 0.30 . 1 . . . . 32 GLU CG . 16360 1 398 . 1 1 33 33 GLU N N 15 121.382 0.30 . 1 . . . . 32 GLU N . 16360 1 399 . 1 1 34 34 LEU H H 1 8.863 0.02 . 1 . . . . 33 LEU H . 16360 1 400 . 1 1 34 34 LEU HA H 1 3.990 0.02 . 1 . . . . 33 LEU HA . 16360 1 401 . 1 1 34 34 LEU HB2 H 1 2.254 0.02 . 2 . . . . 33 LEU HB2 . 16360 1 402 . 1 1 34 34 LEU HB3 H 1 1.388 0.02 . 2 . . . . 33 LEU HB3 . 16360 1 403 . 1 1 34 34 LEU HD11 H 1 1.171 0.02 . 2 . . . . 33 LEU MD1 . 16360 1 404 . 1 1 34 34 LEU HD12 H 1 1.171 0.02 . 2 . . . . 33 LEU MD1 . 16360 1 405 . 1 1 34 34 LEU HD13 H 1 1.171 0.02 . 2 . . . . 33 LEU MD1 . 16360 1 406 . 1 1 34 34 LEU HD21 H 1 1.089 0.02 . 2 . . . . 33 LEU MD2 . 16360 1 407 . 1 1 34 34 LEU HD22 H 1 1.089 0.02 . 2 . . . . 33 LEU MD2 . 16360 1 408 . 1 1 34 34 LEU HD23 H 1 1.089 0.02 . 2 . . . . 33 LEU MD2 . 16360 1 409 . 1 1 34 34 LEU HG H 1 1.621 0.02 . 1 . . . . 33 LEU HG . 16360 1 410 . 1 1 34 34 LEU C C 13 177.425 0.30 . 1 . . . . 33 LEU C . 16360 1 411 . 1 1 34 34 LEU CA C 13 57.317 0.30 . 1 . . . . 33 LEU CA . 16360 1 412 . 1 1 34 34 LEU CB C 13 40.519 0.30 . 1 . . . . 33 LEU CB . 16360 1 413 . 1 1 34 34 LEU CD1 C 13 24.345 0.30 . 2 . . . . 33 LEU CD1 . 16360 1 414 . 1 1 34 34 LEU CD2 C 13 27.988 0.30 . 2 . . . . 33 LEU CD2 . 16360 1 415 . 1 1 34 34 LEU CG C 13 26.937 0.30 . 1 . . . . 33 LEU CG . 16360 1 416 . 1 1 34 34 LEU N N 15 121.599 0.30 . 1 . . . . 33 LEU N . 16360 1 417 . 1 1 35 35 LYS H H 1 8.406 0.02 . 1 . . . . 34 LYS H . 16360 1 418 . 1 1 35 35 LYS HA H 1 3.610 0.02 . 1 . . . . 34 LYS HA . 16360 1 419 . 1 1 35 35 LYS HB2 H 1 2.045 0.02 . 2 . . . . 34 LYS HB2 . 16360 1 420 . 1 1 35 35 LYS HB3 H 1 1.814 0.02 . 2 . . . . 34 LYS HB3 . 16360 1 421 . 1 1 35 35 LYS HD2 H 1 1.714 0.02 . 2 . . . . 34 LYS HD2 . 16360 1 422 . 1 1 35 35 LYS HD3 H 1 1.555 0.02 . 2 . . . . 34 LYS HD3 . 16360 1 423 . 1 1 35 35 LYS HE2 H 1 2.880 0.02 . 2 . . . . 34 LYS HE2 . 16360 1 424 . 1 1 35 35 LYS HE3 H 1 2.875 0.02 . 2 . . . . 34 LYS HE3 . 16360 1 425 . 1 1 35 35 LYS HG2 H 1 1.444 0.02 . 2 . . . . 34 LYS HG2 . 16360 1 426 . 1 1 35 35 LYS HG3 H 1 1.319 0.02 . 2 . . . . 34 LYS HG3 . 16360 1 427 . 1 1 35 35 LYS C C 13 177.663 0.30 . 1 . . . . 34 LYS C . 16360 1 428 . 1 1 35 35 LYS CA C 13 60.992 0.30 . 1 . . . . 34 LYS CA . 16360 1 429 . 1 1 35 35 LYS CB C 13 31.408 0.30 . 1 . . . . 34 LYS CB . 16360 1 430 . 1 1 35 35 LYS CD C 13 29.831 0.30 . 1 . . . . 34 LYS CD . 16360 1 431 . 1 1 35 35 LYS CE C 13 42.359 0.30 . 1 . . . . 34 LYS CE . 16360 1 432 . 1 1 35 35 LYS CG C 13 25.542 0.30 . 1 . . . . 34 LYS CG . 16360 1 433 . 1 1 35 35 LYS N N 15 120.392 0.30 . 1 . . . . 34 LYS N . 16360 1 434 . 1 1 36 36 GLU H H 1 7.173 0.02 . 1 . . . . 35 GLU H . 16360 1 435 . 1 1 36 36 GLU HA H 1 4.047 0.02 . 1 . . . . 35 GLU HA . 16360 1 436 . 1 1 36 36 GLU HB2 H 1 2.077 0.02 . 2 . . . . 35 GLU HB2 . 16360 1 437 . 1 1 36 36 GLU HB3 H 1 2.147 0.02 . 2 . . . . 35 GLU HB3 . 16360 1 438 . 1 1 36 36 GLU HG2 H 1 2.380 0.02 . 2 . . . . 35 GLU HG2 . 16360 1 439 . 1 1 36 36 GLU HG3 H 1 2.257 0.02 . 2 . . . . 35 GLU HG3 . 16360 1 440 . 1 1 36 36 GLU C C 13 179.156 0.30 . 1 . . . . 35 GLU C . 16360 1 441 . 1 1 36 36 GLU CA C 13 59.423 0.30 . 1 . . . . 35 GLU CA . 16360 1 442 . 1 1 36 36 GLU CB C 13 29.122 0.30 . 1 . . . . 35 GLU CB . 16360 1 443 . 1 1 36 36 GLU CG C 13 36.319 0.30 . 1 . . . . 35 GLU CG . 16360 1 444 . 1 1 36 36 GLU N N 15 117.190 0.30 . 1 . . . . 35 GLU N . 16360 1 445 . 1 1 37 37 LEU H H 1 8.244 0.02 . 1 . . . . 36 LEU H . 16360 1 446 . 1 1 37 37 LEU HA H 1 3.744 0.02 . 1 . . . . 36 LEU HA . 16360 1 447 . 1 1 37 37 LEU HB2 H 1 1.887 0.02 . 2 . . . . 36 LEU HB2 . 16360 1 448 . 1 1 37 37 LEU HB3 H 1 0.987 0.02 . 2 . . . . 36 LEU HB3 . 16360 1 449 . 1 1 37 37 LEU HD11 H 1 0.522 0.02 . 2 . . . . 36 LEU MD1 . 16360 1 450 . 1 1 37 37 LEU HD12 H 1 0.522 0.02 . 2 . . . . 36 LEU MD1 . 16360 1 451 . 1 1 37 37 LEU HD13 H 1 0.522 0.02 . 2 . . . . 36 LEU MD1 . 16360 1 452 . 1 1 37 37 LEU HD21 H 1 0.675 0.02 . 2 . . . . 36 LEU MD2 . 16360 1 453 . 1 1 37 37 LEU HD22 H 1 0.675 0.02 . 2 . . . . 36 LEU MD2 . 16360 1 454 . 1 1 37 37 LEU HD23 H 1 0.675 0.02 . 2 . . . . 36 LEU MD2 . 16360 1 455 . 1 1 37 37 LEU HG H 1 1.171 0.02 . 1 . . . . 36 LEU HG . 16360 1 456 . 1 1 37 37 LEU C C 13 178.799 0.30 . 1 . . . . 36 LEU C . 16360 1 457 . 1 1 37 37 LEU CA C 13 59.082 0.30 . 1 . . . . 36 LEU CA . 16360 1 458 . 1 1 37 37 LEU CB C 13 42.225 0.30 . 1 . . . . 36 LEU CB . 16360 1 459 . 1 1 37 37 LEU CD1 C 13 27.301 0.30 . 2 . . . . 36 LEU CD1 . 16360 1 460 . 1 1 37 37 LEU CD2 C 13 23.939 0.30 . 2 . . . . 36 LEU CD2 . 16360 1 461 . 1 1 37 37 LEU CG C 13 27.888 0.30 . 1 . . . . 36 LEU CG . 16360 1 462 . 1 1 37 37 LEU N N 15 122.831 0.30 . 1 . . . . 36 LEU N . 16360 1 463 . 1 1 38 38 LEU H H 1 8.784 0.02 . 1 . . . . 37 LEU H . 16360 1 464 . 1 1 38 38 LEU HA H 1 3.681 0.02 . 1 . . . . 37 LEU HA . 16360 1 465 . 1 1 38 38 LEU HB2 H 1 1.885 0.02 . 2 . . . . 37 LEU HB2 . 16360 1 466 . 1 1 38 38 LEU HB3 H 1 1.074 0.02 . 2 . . . . 37 LEU HB3 . 16360 1 467 . 1 1 38 38 LEU HD11 H 1 0.715 0.02 . 2 . . . . 37 LEU MD1 . 16360 1 468 . 1 1 38 38 LEU HD12 H 1 0.715 0.02 . 2 . . . . 37 LEU MD1 . 16360 1 469 . 1 1 38 38 LEU HD13 H 1 0.715 0.02 . 2 . . . . 37 LEU MD1 . 16360 1 470 . 1 1 38 38 LEU HD21 H 1 0.692 0.02 . 2 . . . . 37 LEU MD2 . 16360 1 471 . 1 1 38 38 LEU HD22 H 1 0.692 0.02 . 2 . . . . 37 LEU MD2 . 16360 1 472 . 1 1 38 38 LEU HD23 H 1 0.692 0.02 . 2 . . . . 37 LEU MD2 . 16360 1 473 . 1 1 38 38 LEU HG H 1 2.031 0.02 . 1 . . . . 37 LEU HG . 16360 1 474 . 1 1 38 38 LEU C C 13 178.121 0.30 . 1 . . . . 37 LEU C . 16360 1 475 . 1 1 38 38 LEU CA C 13 58.343 0.30 . 1 . . . . 37 LEU CA . 16360 1 476 . 1 1 38 38 LEU CB C 13 41.517 0.30 . 1 . . . . 37 LEU CB . 16360 1 477 . 1 1 38 38 LEU CD1 C 13 22.685 0.30 . 2 . . . . 37 LEU CD1 . 16360 1 478 . 1 1 38 38 LEU CD2 C 13 26.127 0.30 . 2 . . . . 37 LEU CD2 . 16360 1 479 . 1 1 38 38 LEU CG C 13 25.879 0.30 . 1 . . . . 37 LEU CG . 16360 1 480 . 1 1 38 38 LEU N N 15 120.011 0.30 . 1 . . . . 37 LEU N . 16360 1 481 . 1 1 39 39 GLN H H 1 8.077 0.02 . 1 . . . . 38 GLN H . 16360 1 482 . 1 1 39 39 GLN HA H 1 3.748 0.02 . 1 . . . . 38 GLN HA . 16360 1 483 . 1 1 39 39 GLN HB2 H 1 2.164 0.02 . 2 . . . . 38 GLN HB2 . 16360 1 484 . 1 1 39 39 GLN HB3 H 1 1.976 0.02 . 2 . . . . 38 GLN HB3 . 16360 1 485 . 1 1 39 39 GLN HE21 H 1 7.177 0.02 . 2 . . . . 38 GLN HE21 . 16360 1 486 . 1 1 39 39 GLN HE22 H 1 6.780 0.02 . 2 . . . . 38 GLN HE22 . 16360 1 487 . 1 1 39 39 GLN HG2 H 1 2.562 0.02 . 2 . . . . 38 GLN HG2 . 16360 1 488 . 1 1 39 39 GLN HG3 H 1 2.188 0.02 . 2 . . . . 38 GLN HG3 . 16360 1 489 . 1 1 39 39 GLN C C 13 177.549 0.30 . 1 . . . . 38 GLN C . 16360 1 490 . 1 1 39 39 GLN CA C 13 58.866 0.30 . 1 . . . . 38 GLN CA . 16360 1 491 . 1 1 39 39 GLN CB C 13 28.940 0.30 . 1 . . . . 38 GLN CB . 16360 1 492 . 1 1 39 39 GLN CG C 13 35.106 0.30 . 1 . . . . 38 GLN CG . 16360 1 493 . 1 1 39 39 GLN N N 15 113.388 0.30 . 1 . . . . 38 GLN N . 16360 1 494 . 1 1 39 39 GLN NE2 N 15 110.387 0.30 . 1 . . . . 38 GLN NE2 . 16360 1 495 . 1 1 40 40 THR H H 1 7.701 0.02 . 1 . . . . 39 THR H . 16360 1 496 . 1 1 40 40 THR HA H 1 4.281 0.02 . 1 . . . . 39 THR HA . 16360 1 497 . 1 1 40 40 THR HB H 1 4.221 0.02 . 1 . . . . 39 THR HB . 16360 1 498 . 1 1 40 40 THR HG21 H 1 1.280 0.02 . 1 . . . . 39 THR MG . 16360 1 499 . 1 1 40 40 THR HG22 H 1 1.280 0.02 . 1 . . . . 39 THR MG . 16360 1 500 . 1 1 40 40 THR HG23 H 1 1.280 0.02 . 1 . . . . 39 THR MG . 16360 1 501 . 1 1 40 40 THR C C 13 176.841 0.30 . 1 . . . . 39 THR C . 16360 1 502 . 1 1 40 40 THR CA C 13 64.688 0.30 . 1 . . . . 39 THR CA . 16360 1 503 . 1 1 40 40 THR CB C 13 69.773 0.30 . 1 . . . . 39 THR CB . 16360 1 504 . 1 1 40 40 THR CG2 C 13 21.645 0.30 . 1 . . . . 39 THR CG2 . 16360 1 505 . 1 1 40 40 THR N N 15 109.957 0.30 . 1 . . . . 39 THR N . 16360 1 506 . 1 1 41 41 GLU H H 1 8.985 0.02 . 1 . . . . 40 GLU H . 16360 1 507 . 1 1 41 41 GLU HA H 1 4.704 0.02 . 1 . . . . 40 GLU HA . 16360 1 508 . 1 1 41 41 GLU HB2 H 1 2.349 0.02 . 2 . . . . 40 GLU HB2 . 16360 1 509 . 1 1 41 41 GLU HB3 H 1 1.711 0.02 . 2 . . . . 40 GLU HB3 . 16360 1 510 . 1 1 41 41 GLU HG2 H 1 2.610 0.02 . 2 . . . . 40 GLU HG2 . 16360 1 511 . 1 1 41 41 GLU HG3 H 1 2.256 0.02 . 2 . . . . 40 GLU HG3 . 16360 1 512 . 1 1 41 41 GLU C C 13 177.085 0.30 . 1 . . . . 40 GLU C . 16360 1 513 . 1 1 41 41 GLU CA C 13 56.947 0.30 . 1 . . . . 40 GLU CA . 16360 1 514 . 1 1 41 41 GLU CB C 13 30.269 0.30 . 1 . . . . 40 GLU CB . 16360 1 515 . 1 1 41 41 GLU CG C 13 35.127 0.30 . 1 . . . . 40 GLU CG . 16360 1 516 . 1 1 41 41 GLU N N 15 118.459 0.30 . 1 . . . . 40 GLU N . 16360 1 517 . 1 1 42 42 LEU H H 1 7.737 0.02 . 1 . . . . 41 LEU H . 16360 1 518 . 1 1 42 42 LEU HA H 1 5.100 0.02 . 1 . . . . 41 LEU HA . 16360 1 519 . 1 1 42 42 LEU HB2 H 1 1.940 0.02 . 2 . . . . 41 LEU HB2 . 16360 1 520 . 1 1 42 42 LEU HB3 H 1 1.740 0.02 . 2 . . . . 41 LEU HB3 . 16360 1 521 . 1 1 42 42 LEU HD11 H 1 0.839 0.02 . 2 . . . . 41 LEU MD1 . 16360 1 522 . 1 1 42 42 LEU HD12 H 1 0.839 0.02 . 2 . . . . 41 LEU MD1 . 16360 1 523 . 1 1 42 42 LEU HD13 H 1 0.839 0.02 . 2 . . . . 41 LEU MD1 . 16360 1 524 . 1 1 42 42 LEU HD21 H 1 0.705 0.02 . 2 . . . . 41 LEU MD2 . 16360 1 525 . 1 1 42 42 LEU HD22 H 1 0.705 0.02 . 2 . . . . 41 LEU MD2 . 16360 1 526 . 1 1 42 42 LEU HD23 H 1 0.705 0.02 . 2 . . . . 41 LEU MD2 . 16360 1 527 . 1 1 42 42 LEU HG H 1 1.549 0.02 . 1 . . . . 41 LEU HG . 16360 1 528 . 1 1 42 42 LEU C C 13 177.681 0.30 . 1 . . . . 41 LEU C . 16360 1 529 . 1 1 42 42 LEU CA C 13 53.303 0.30 . 1 . . . . 41 LEU CA . 16360 1 530 . 1 1 42 42 LEU CB C 13 42.143 0.30 . 1 . . . . 41 LEU CB . 16360 1 531 . 1 1 42 42 LEU CD1 C 13 27.164 0.30 . 2 . . . . 41 LEU CD1 . 16360 1 532 . 1 1 42 42 LEU CD2 C 13 24.712 0.30 . 2 . . . . 41 LEU CD2 . 16360 1 533 . 1 1 42 42 LEU CG C 13 27.954 0.30 . 1 . . . . 41 LEU CG . 16360 1 534 . 1 1 42 42 LEU N N 15 119.195 0.30 . 1 . . . . 41 LEU N . 16360 1 535 . 1 1 43 43 SER H H 1 6.895 0.02 . 1 . . . . 42 SER H . 16360 1 536 . 1 1 43 43 SER HA H 1 3.873 0.02 . 1 . . . . 42 SER HA . 16360 1 537 . 1 1 43 43 SER HB2 H 1 4.105 0.02 . 2 . . . . 42 SER HB2 . 16360 1 538 . 1 1 43 43 SER HB3 H 1 4.008 0.02 . 2 . . . . 42 SER HB3 . 16360 1 539 . 1 1 43 43 SER C C 13 176.428 0.30 . 1 . . . . 42 SER C . 16360 1 540 . 1 1 43 43 SER CA C 13 61.833 0.30 . 1 . . . . 42 SER CA . 16360 1 541 . 1 1 43 43 SER CB C 13 62.922 0.30 . 1 . . . . 42 SER CB . 16360 1 542 . 1 1 43 43 SER N N 15 112.902 0.30 . 1 . . . . 42 SER N . 16360 1 543 . 1 1 44 44 GLY H H 1 9.247 0.02 . 1 . . . . 43 GLY H . 16360 1 544 . 1 1 44 44 GLY HA2 H 1 4.033 0.02 . 2 . . . . 43 GLY HA2 . 16360 1 545 . 1 1 44 44 GLY HA3 H 1 3.965 0.02 . 2 . . . . 43 GLY HA3 . 16360 1 546 . 1 1 44 44 GLY C C 13 178.077 0.30 . 1 . . . . 43 GLY C . 16360 1 547 . 1 1 44 44 GLY CA C 13 46.844 0.30 . 1 . . . . 43 GLY CA . 16360 1 548 . 1 1 44 44 GLY N N 15 114.401 0.30 . 1 . . . . 43 GLY N . 16360 1 549 . 1 1 45 45 PHE H H 1 8.279 0.02 . 1 . . . . 44 PHE H . 16360 1 550 . 1 1 45 45 PHE HA H 1 4.564 0.02 . 1 . . . . 44 PHE HA . 16360 1 551 . 1 1 45 45 PHE HB2 H 1 3.445 0.02 . 2 . . . . 44 PHE HB2 . 16360 1 552 . 1 1 45 45 PHE HB3 H 1 3.138 0.02 . 2 . . . . 44 PHE HB3 . 16360 1 553 . 1 1 45 45 PHE HD1 H 1 7.156 0.02 . 1 . . . . 44 PHE HD1 . 16360 1 554 . 1 1 45 45 PHE HD2 H 1 7.156 0.02 . 1 . . . . 44 PHE HD2 . 16360 1 555 . 1 1 45 45 PHE HE1 H 1 7.611 0.02 . 1 . . . . 44 PHE HE1 . 16360 1 556 . 1 1 45 45 PHE HE2 H 1 7.611 0.02 . 1 . . . . 44 PHE HE2 . 16360 1 557 . 1 1 45 45 PHE HZ H 1 7.399 0.02 . 1 . . . . 44 PHE HZ . 16360 1 558 . 1 1 45 45 PHE C C 13 178.166 0.30 . 1 . . . . 44 PHE C . 16360 1 559 . 1 1 45 45 PHE CA C 13 57.568 0.30 . 1 . . . . 44 PHE CA . 16360 1 560 . 1 1 45 45 PHE CB C 13 36.028 0.30 . 1 . . . . 44 PHE CB . 16360 1 561 . 1 1 45 45 PHE CD1 C 13 130.023 0.30 . 1 . . . . 44 PHE CD1 . 16360 1 562 . 1 1 45 45 PHE CD2 C 13 130.023 0.30 . 1 . . . . 44 PHE CD2 . 16360 1 563 . 1 1 45 45 PHE CE1 C 13 132.110 0.30 . 1 . . . . 44 PHE CE1 . 16360 1 564 . 1 1 45 45 PHE CE2 C 13 132.110 0.30 . 1 . . . . 44 PHE CE2 . 16360 1 565 . 1 1 45 45 PHE CZ C 13 128.612 0.30 . 1 . . . . 44 PHE CZ . 16360 1 566 . 1 1 45 45 PHE N N 15 124.300 0.30 . 1 . . . . 44 PHE N . 16360 1 567 . 1 1 46 46 LEU H H 1 8.591 0.02 . 1 . . . . 45 LEU H . 16360 1 568 . 1 1 46 46 LEU HA H 1 4.155 0.02 . 1 . . . . 45 LEU HA . 16360 1 569 . 1 1 46 46 LEU HB2 H 1 1.844 0.02 . 2 . . . . 45 LEU HB2 . 16360 1 570 . 1 1 46 46 LEU HB3 H 1 1.511 0.02 . 2 . . . . 45 LEU HB3 . 16360 1 571 . 1 1 46 46 LEU HD11 H 1 0.750 0.02 . 2 . . . . 45 LEU MD1 . 16360 1 572 . 1 1 46 46 LEU HD12 H 1 0.750 0.02 . 2 . . . . 45 LEU MD1 . 16360 1 573 . 1 1 46 46 LEU HD13 H 1 0.750 0.02 . 2 . . . . 45 LEU MD1 . 16360 1 574 . 1 1 46 46 LEU HD21 H 1 0.855 0.02 . 2 . . . . 45 LEU MD2 . 16360 1 575 . 1 1 46 46 LEU HD22 H 1 0.855 0.02 . 2 . . . . 45 LEU MD2 . 16360 1 576 . 1 1 46 46 LEU HD23 H 1 0.855 0.02 . 2 . . . . 45 LEU MD2 . 16360 1 577 . 1 1 46 46 LEU HG H 1 1.863 0.02 . 1 . . . . 45 LEU HG . 16360 1 578 . 1 1 46 46 LEU C C 13 179.073 0.30 . 1 . . . . 45 LEU C . 16360 1 579 . 1 1 46 46 LEU CA C 13 57.472 0.30 . 1 . . . . 45 LEU CA . 16360 1 580 . 1 1 46 46 LEU CB C 13 41.365 0.30 . 1 . . . . 45 LEU CB . 16360 1 581 . 1 1 46 46 LEU CD1 C 13 26.159 0.30 . 2 . . . . 45 LEU CD1 . 16360 1 582 . 1 1 46 46 LEU CD2 C 13 23.565 0.30 . 2 . . . . 45 LEU CD2 . 16360 1 583 . 1 1 46 46 LEU CG C 13 27.283 0.30 . 1 . . . . 45 LEU CG . 16360 1 584 . 1 1 46 46 LEU N N 15 116.148 0.30 . 1 . . . . 45 LEU N . 16360 1 585 . 1 1 47 47 ASP H H 1 7.714 0.02 . 1 . . . . 46 ASP H . 16360 1 586 . 1 1 47 47 ASP HA H 1 4.700 0.02 . 1 . . . . 46 ASP HA . 16360 1 587 . 1 1 47 47 ASP HB2 H 1 2.843 0.02 . 2 . . . . 46 ASP HB2 . 16360 1 588 . 1 1 47 47 ASP HB3 H 1 2.731 0.02 . 2 . . . . 46 ASP HB3 . 16360 1 589 . 1 1 47 47 ASP C C 13 176.154 0.30 . 1 . . . . 46 ASP C . 16360 1 590 . 1 1 47 47 ASP CA C 13 55.912 0.30 . 1 . . . . 46 ASP CA . 16360 1 591 . 1 1 47 47 ASP CB C 13 41.564 0.30 . 1 . . . . 46 ASP CB . 16360 1 592 . 1 1 47 47 ASP N N 15 119.894 0.30 . 1 . . . . 46 ASP N . 16360 1 593 . 1 1 48 48 ALA H H 1 7.703 0.02 . 1 . . . . 47 ALA H . 16360 1 594 . 1 1 48 48 ALA HA H 1 4.570 0.02 . 1 . . . . 47 ALA HA . 16360 1 595 . 1 1 48 48 ALA HB1 H 1 1.356 0.02 . 1 . . . . 47 ALA MB . 16360 1 596 . 1 1 48 48 ALA HB2 H 1 1.356 0.02 . 1 . . . . 47 ALA MB . 16360 1 597 . 1 1 48 48 ALA HB3 H 1 1.356 0.02 . 1 . . . . 47 ALA MB . 16360 1 598 . 1 1 48 48 ALA C C 13 176.220 0.30 . 1 . . . . 47 ALA C . 16360 1 599 . 1 1 48 48 ALA CA C 13 50.718 0.30 . 1 . . . . 47 ALA CA . 16360 1 600 . 1 1 48 48 ALA CB C 13 18.860 0.30 . 1 . . . . 47 ALA CB . 16360 1 601 . 1 1 48 48 ALA N N 15 123.996 0.30 . 1 . . . . 47 ALA N . 16360 1 602 . 1 1 49 49 GLN H H 1 7.566 0.02 . 1 . . . . 48 GLN H . 16360 1 603 . 1 1 49 49 GLN HA H 1 4.096 0.02 . 1 . . . . 48 GLN HA . 16360 1 604 . 1 1 49 49 GLN HB2 H 1 1.967 0.02 . 2 . . . . 48 GLN HB2 . 16360 1 605 . 1 1 49 49 GLN HB3 H 1 1.743 0.02 . 2 . . . . 48 GLN HB3 . 16360 1 606 . 1 1 49 49 GLN HE21 H 1 7.638 0.02 . 2 . . . . 48 GLN HE21 . 16360 1 607 . 1 1 49 49 GLN HE22 H 1 6.377 0.02 . 2 . . . . 48 GLN HE22 . 16360 1 608 . 1 1 49 49 GLN HG2 H 1 2.308 0.02 . 2 . . . . 48 GLN HG2 . 16360 1 609 . 1 1 49 49 GLN HG3 H 1 2.454 0.02 . 2 . . . . 48 GLN HG3 . 16360 1 610 . 1 1 49 49 GLN C C 13 175.907 0.30 . 1 . . . . 48 GLN C . 16360 1 611 . 1 1 49 49 GLN CA C 13 57.130 0.30 . 1 . . . . 48 GLN CA . 16360 1 612 . 1 1 49 49 GLN CB C 13 30.545 0.30 . 1 . . . . 48 GLN CB . 16360 1 613 . 1 1 49 49 GLN CG C 13 33.287 0.30 . 1 . . . . 48 GLN CG . 16360 1 614 . 1 1 49 49 GLN N N 15 117.155 0.30 . 1 . . . . 48 GLN N . 16360 1 615 . 1 1 49 49 GLN NE2 N 15 107.568 0.30 . 1 . . . . 48 GLN NE2 . 16360 1 616 . 1 1 50 50 LYS H H 1 7.965 0.02 . 1 . . . . 49 LYS H . 16360 1 617 . 1 1 50 50 LYS HA H 1 4.134 0.02 . 1 . . . . 49 LYS HA . 16360 1 618 . 1 1 50 50 LYS HB2 H 1 0.407 0.02 . 2 . . . . 49 LYS HB2 . 16360 1 619 . 1 1 50 50 LYS HB3 H 1 0.323 0.02 . 2 . . . . 49 LYS HB3 . 16360 1 620 . 1 1 50 50 LYS HD2 H 1 1.244 0.02 . 2 . . . . 49 LYS HD2 . 16360 1 621 . 1 1 50 50 LYS HD3 H 1 1.169 0.02 . 2 . . . . 49 LYS HD3 . 16360 1 622 . 1 1 50 50 LYS HE2 H 1 2.706 0.02 . 2 . . . . 49 LYS HE2 . 16360 1 623 . 1 1 50 50 LYS HE3 H 1 2.765 0.02 . 2 . . . . 49 LYS HE3 . 16360 1 624 . 1 1 50 50 LYS HG2 H 1 0.833 0.02 . 2 . . . . 49 LYS HG2 . 16360 1 625 . 1 1 50 50 LYS HG3 H 1 0.999 0.02 . 2 . . . . 49 LYS HG3 . 16360 1 626 . 1 1 50 50 LYS C C 13 176.183 0.30 . 1 . . . . 49 LYS C . 16360 1 627 . 1 1 50 50 LYS CA C 13 56.383 0.30 . 1 . . . . 49 LYS CA . 16360 1 628 . 1 1 50 50 LYS CB C 13 31.073 0.30 . 1 . . . . 49 LYS CB . 16360 1 629 . 1 1 50 50 LYS CD C 13 27.986 0.30 . 1 . . . . 49 LYS CD . 16360 1 630 . 1 1 50 50 LYS CE C 13 42.491 0.30 . 1 . . . . 49 LYS CE . 16360 1 631 . 1 1 50 50 LYS CG C 13 25.057 0.30 . 1 . . . . 49 LYS CG . 16360 1 632 . 1 1 50 50 LYS N N 15 121.288 0.30 . 1 . . . . 49 LYS N . 16360 1 633 . 1 1 51 51 ASP H H 1 7.502 0.02 . 1 . . . . 50 ASP H . 16360 1 634 . 1 1 51 51 ASP HA H 1 4.662 0.02 . 1 . . . . 50 ASP HA . 16360 1 635 . 1 1 51 51 ASP HB2 H 1 3.035 0.02 . 2 . . . . 50 ASP HB2 . 16360 1 636 . 1 1 51 51 ASP HB3 H 1 2.619 0.02 . 2 . . . . 50 ASP HB3 . 16360 1 637 . 1 1 51 51 ASP C C 13 175.473 0.30 . 1 . . . . 50 ASP C . 16360 1 638 . 1 1 51 51 ASP CA C 13 51.817 0.30 . 1 . . . . 50 ASP CA . 16360 1 639 . 1 1 51 51 ASP CB C 13 39.836 0.30 . 1 . . . . 50 ASP CB . 16360 1 640 . 1 1 51 51 ASP N N 15 119.094 0.30 . 1 . . . . 50 ASP N . 16360 1 641 . 1 1 52 52 VAL H H 1 7.621 0.02 . 1 . . . . 51 VAL H . 16360 1 642 . 1 1 52 52 VAL HA H 1 3.846 0.02 . 1 . . . . 51 VAL HA . 16360 1 643 . 1 1 52 52 VAL HB H 1 1.979 0.02 . 1 . . . . 51 VAL HB . 16360 1 644 . 1 1 52 52 VAL HG11 H 1 0.907 0.02 . 2 . . . . 51 VAL MG1 . 16360 1 645 . 1 1 52 52 VAL HG12 H 1 0.907 0.02 . 2 . . . . 51 VAL MG1 . 16360 1 646 . 1 1 52 52 VAL HG13 H 1 0.907 0.02 . 2 . . . . 51 VAL MG1 . 16360 1 647 . 1 1 52 52 VAL HG21 H 1 0.908 0.02 . 2 . . . . 51 VAL MG2 . 16360 1 648 . 1 1 52 52 VAL HG22 H 1 0.908 0.02 . 2 . . . . 51 VAL MG2 . 16360 1 649 . 1 1 52 52 VAL HG23 H 1 0.908 0.02 . 2 . . . . 51 VAL MG2 . 16360 1 650 . 1 1 52 52 VAL C C 13 178.169 0.30 . 1 . . . . 51 VAL C . 16360 1 651 . 1 1 52 52 VAL CA C 13 64.806 0.30 . 1 . . . . 51 VAL CA . 16360 1 652 . 1 1 52 52 VAL CB C 13 31.925 0.30 . 1 . . . . 51 VAL CB . 16360 1 653 . 1 1 52 52 VAL CG1 C 13 21.002 0.30 . 2 . . . . 51 VAL CG1 . 16360 1 654 . 1 1 52 52 VAL CG2 C 13 20.950 0.30 . 2 . . . . 51 VAL CG2 . 16360 1 655 . 1 1 52 52 VAL N N 15 121.917 0.30 . 1 . . . . 51 VAL N . 16360 1 656 . 1 1 53 53 ASP H H 1 8.078 0.02 . 1 . . . . 52 ASP H . 16360 1 657 . 1 1 53 53 ASP HA H 1 4.350 0.02 . 1 . . . . 52 ASP HA . 16360 1 658 . 1 1 53 53 ASP HB2 H 1 2.765 0.02 . 2 . . . . 52 ASP HB2 . 16360 1 659 . 1 1 53 53 ASP HB3 H 1 2.585 0.02 . 2 . . . . 52 ASP HB3 . 16360 1 660 . 1 1 53 53 ASP C C 13 178.438 0.30 . 1 . . . . 52 ASP C . 16360 1 661 . 1 1 53 53 ASP CA C 13 57.389 0.30 . 1 . . . . 52 ASP CA . 16360 1 662 . 1 1 53 53 ASP CB C 13 40.983 0.30 . 1 . . . . 52 ASP CB . 16360 1 663 . 1 1 53 53 ASP N N 15 119.579 0.30 . 1 . . . . 52 ASP N . 16360 1 664 . 1 1 54 54 ALA H H 1 7.529 0.02 . 1 . . . . 53 ALA H . 16360 1 665 . 1 1 54 54 ALA HA H 1 4.007 0.02 . 1 . . . . 53 ALA HA . 16360 1 666 . 1 1 54 54 ALA HB1 H 1 1.413 0.02 . 1 . . . . 53 ALA MB . 16360 1 667 . 1 1 54 54 ALA HB2 H 1 1.413 0.02 . 1 . . . . 53 ALA MB . 16360 1 668 . 1 1 54 54 ALA HB3 H 1 1.413 0.02 . 1 . . . . 53 ALA MB . 16360 1 669 . 1 1 54 54 ALA C C 13 180.610 0.30 . 1 . . . . 53 ALA C . 16360 1 670 . 1 1 54 54 ALA CA C 13 54.658 0.30 . 1 . . . . 53 ALA CA . 16360 1 671 . 1 1 54 54 ALA CB C 13 18.755 0.30 . 1 . . . . 53 ALA CB . 16360 1 672 . 1 1 54 54 ALA N N 15 122.097 0.30 . 1 . . . . 53 ALA N . 16360 1 673 . 1 1 55 55 VAL H H 1 7.283 0.02 . 1 . . . . 54 VAL H . 16360 1 674 . 1 1 55 55 VAL HA H 1 3.331 0.02 . 1 . . . . 54 VAL HA . 16360 1 675 . 1 1 55 55 VAL HB H 1 2.114 0.02 . 1 . . . . 54 VAL HB . 16360 1 676 . 1 1 55 55 VAL HG11 H 1 0.799 0.02 . 2 . . . . 54 VAL MG1 . 16360 1 677 . 1 1 55 55 VAL HG12 H 1 0.799 0.02 . 2 . . . . 54 VAL MG1 . 16360 1 678 . 1 1 55 55 VAL HG13 H 1 0.799 0.02 . 2 . . . . 54 VAL MG1 . 16360 1 679 . 1 1 55 55 VAL HG21 H 1 0.811 0.02 . 2 . . . . 54 VAL MG2 . 16360 1 680 . 1 1 55 55 VAL HG22 H 1 0.811 0.02 . 2 . . . . 54 VAL MG2 . 16360 1 681 . 1 1 55 55 VAL HG23 H 1 0.811 0.02 . 2 . . . . 54 VAL MG2 . 16360 1 682 . 1 1 55 55 VAL C C 13 177.739 0.30 . 1 . . . . 54 VAL C . 16360 1 683 . 1 1 55 55 VAL CA C 13 66.540 0.30 . 1 . . . . 54 VAL CA . 16360 1 684 . 1 1 55 55 VAL CB C 13 31.733 0.30 . 1 . . . . 54 VAL CB . 16360 1 685 . 1 1 55 55 VAL CG1 C 13 21.857 0.30 . 2 . . . . 54 VAL CG1 . 16360 1 686 . 1 1 55 55 VAL CG2 C 13 22.447 0.30 . 2 . . . . 54 VAL CG2 . 16360 1 687 . 1 1 55 55 VAL N N 15 117.822 0.30 . 1 . . . . 54 VAL N . 16360 1 688 . 1 1 56 56 ASP H H 1 8.468 0.02 . 1 . . . . 55 ASP H . 16360 1 689 . 1 1 56 56 ASP HA H 1 4.269 0.02 . 1 . . . . 55 ASP HA . 16360 1 690 . 1 1 56 56 ASP HB2 H 1 2.764 0.02 . 2 . . . . 55 ASP HB2 . 16360 1 691 . 1 1 56 56 ASP HB3 H 1 2.575 0.02 . 2 . . . . 55 ASP HB3 . 16360 1 692 . 1 1 56 56 ASP C C 13 178.498 0.30 . 1 . . . . 55 ASP C . 16360 1 693 . 1 1 56 56 ASP CA C 13 57.553 0.30 . 1 . . . . 55 ASP CA . 16360 1 694 . 1 1 56 56 ASP CB C 13 41.179 0.30 . 1 . . . . 55 ASP CB . 16360 1 695 . 1 1 56 56 ASP N N 15 119.602 0.30 . 1 . . . . 55 ASP N . 16360 1 696 . 1 1 57 57 LYS H H 1 7.922 0.02 . 1 . . . . 56 LYS H . 16360 1 697 . 1 1 57 57 LYS HA H 1 3.921 0.02 . 1 . . . . 56 LYS HA . 16360 1 698 . 1 1 57 57 LYS HB2 H 1 1.894 0.02 . 2 . . . . 56 LYS HB2 . 16360 1 699 . 1 1 57 57 LYS HB3 H 1 1.846 0.02 . 2 . . . . 56 LYS HB3 . 16360 1 700 . 1 1 57 57 LYS HD2 H 1 1.634 0.02 . 2 . . . . 56 LYS HD2 . 16360 1 701 . 1 1 57 57 LYS HD3 H 1 1.643 0.02 . 2 . . . . 56 LYS HD3 . 16360 1 702 . 1 1 57 57 LYS HE2 H 1 2.952 0.02 . 2 . . . . 56 LYS HE2 . 16360 1 703 . 1 1 57 57 LYS HE3 H 1 2.946 0.02 . 2 . . . . 56 LYS HE3 . 16360 1 704 . 1 1 57 57 LYS HG2 H 1 1.520 0.02 . 2 . . . . 56 LYS HG2 . 16360 1 705 . 1 1 57 57 LYS HG3 H 1 1.381 0.02 . 2 . . . . 56 LYS HG3 . 16360 1 706 . 1 1 57 57 LYS C C 13 179.507 0.30 . 1 . . . . 56 LYS C . 16360 1 707 . 1 1 57 57 LYS CA C 13 59.847 0.30 . 1 . . . . 56 LYS CA . 16360 1 708 . 1 1 57 57 LYS CB C 13 32.569 0.30 . 1 . . . . 56 LYS CB . 16360 1 709 . 1 1 57 57 LYS CD C 13 29.317 0.30 . 1 . . . . 56 LYS CD . 16360 1 710 . 1 1 57 57 LYS CE C 13 42.181 0.30 . 1 . . . . 56 LYS CE . 16360 1 711 . 1 1 57 57 LYS CG C 13 25.223 0.30 . 1 . . . . 56 LYS CG . 16360 1 712 . 1 1 57 57 LYS N N 15 117.885 0.30 . 1 . . . . 56 LYS N . 16360 1 713 . 1 1 58 58 VAL H H 1 7.282 0.02 . 1 . . . . 57 VAL H . 16360 1 714 . 1 1 58 58 VAL HA H 1 3.701 0.02 . 1 . . . . 57 VAL HA . 16360 1 715 . 1 1 58 58 VAL HB H 1 2.220 0.02 . 1 . . . . 57 VAL HB . 16360 1 716 . 1 1 58 58 VAL HG11 H 1 1.020 0.02 . 2 . . . . 57 VAL MG1 . 16360 1 717 . 1 1 58 58 VAL HG12 H 1 1.020 0.02 . 2 . . . . 57 VAL MG1 . 16360 1 718 . 1 1 58 58 VAL HG13 H 1 1.020 0.02 . 2 . . . . 57 VAL MG1 . 16360 1 719 . 1 1 58 58 VAL HG21 H 1 0.908 0.02 . 2 . . . . 57 VAL MG2 . 16360 1 720 . 1 1 58 58 VAL HG22 H 1 0.908 0.02 . 2 . . . . 57 VAL MG2 . 16360 1 721 . 1 1 58 58 VAL HG23 H 1 0.908 0.02 . 2 . . . . 57 VAL MG2 . 16360 1 722 . 1 1 58 58 VAL C C 13 177.928 0.30 . 1 . . . . 57 VAL C . 16360 1 723 . 1 1 58 58 VAL CA C 13 66.140 0.30 . 1 . . . . 57 VAL CA . 16360 1 724 . 1 1 58 58 VAL CB C 13 32.136 0.30 . 1 . . . . 57 VAL CB . 16360 1 725 . 1 1 58 58 VAL CG1 C 13 22.403 0.30 . 2 . . . . 57 VAL CG1 . 16360 1 726 . 1 1 58 58 VAL CG2 C 13 21.023 0.30 . 2 . . . . 57 VAL CG2 . 16360 1 727 . 1 1 58 58 VAL N N 15 119.159 0.30 . 1 . . . . 57 VAL N . 16360 1 728 . 1 1 59 59 MET H H 1 8.326 0.02 . 1 . . . . 58 MET H . 16360 1 729 . 1 1 59 59 MET HA H 1 4.113 0.02 . 1 . . . . 58 MET HA . 16360 1 730 . 1 1 59 59 MET HB2 H 1 2.272 0.02 . 2 . . . . 58 MET HB2 . 16360 1 731 . 1 1 59 59 MET HB3 H 1 1.880 0.02 . 2 . . . . 58 MET HB3 . 16360 1 732 . 1 1 59 59 MET HE1 H 1 1.973 0.02 . 1 . . . . 58 MET ME . 16360 1 733 . 1 1 59 59 MET HE2 H 1 1.973 0.02 . 1 . . . . 58 MET ME . 16360 1 734 . 1 1 59 59 MET HE3 H 1 1.973 0.02 . 1 . . . . 58 MET ME . 16360 1 735 . 1 1 59 59 MET HG2 H 1 2.837 0.02 . 2 . . . . 58 MET HG2 . 16360 1 736 . 1 1 59 59 MET HG3 H 1 2.818 0.02 . 2 . . . . 58 MET HG3 . 16360 1 737 . 1 1 59 59 MET C C 13 178.983 0.30 . 1 . . . . 58 MET C . 16360 1 738 . 1 1 59 59 MET CA C 13 57.934 0.30 . 1 . . . . 58 MET CA . 16360 1 739 . 1 1 59 59 MET CB C 13 31.300 0.30 . 1 . . . . 58 MET CB . 16360 1 740 . 1 1 59 59 MET CE C 13 18.208 0.30 . 1 . . . . 58 MET CE . 16360 1 741 . 1 1 59 59 MET CG C 13 33.352 0.30 . 1 . . . . 58 MET CG . 16360 1 742 . 1 1 59 59 MET N N 15 115.887 0.30 . 1 . . . . 58 MET N . 16360 1 743 . 1 1 60 60 LYS H H 1 8.577 0.02 . 1 . . . . 59 LYS H . 16360 1 744 . 1 1 60 60 LYS HA H 1 4.058 0.02 . 1 . . . . 59 LYS HA . 16360 1 745 . 1 1 60 60 LYS HB2 H 1 1.879 0.02 . 2 . . . . 59 LYS HB2 . 16360 1 746 . 1 1 60 60 LYS HB3 H 1 1.873 0.02 . 2 . . . . 59 LYS HB3 . 16360 1 747 . 1 1 60 60 LYS HD2 H 1 1.614 0.02 . 2 . . . . 59 LYS HD2 . 16360 1 748 . 1 1 60 60 LYS HD3 H 1 1.639 0.02 . 2 . . . . 59 LYS HD3 . 16360 1 749 . 1 1 60 60 LYS HE2 H 1 2.955 0.02 . 2 . . . . 59 LYS HE2 . 16360 1 750 . 1 1 60 60 LYS HE3 H 1 2.938 0.02 . 2 . . . . 59 LYS HE3 . 16360 1 751 . 1 1 60 60 LYS HG2 H 1 1.630 0.02 . 2 . . . . 59 LYS HG2 . 16360 1 752 . 1 1 60 60 LYS HG3 H 1 1.384 0.02 . 2 . . . . 59 LYS HG3 . 16360 1 753 . 1 1 60 60 LYS C C 13 179.091 0.30 . 1 . . . . 59 LYS C . 16360 1 754 . 1 1 60 60 LYS CA C 13 59.320 0.30 . 1 . . . . 59 LYS CA . 16360 1 755 . 1 1 60 60 LYS CB C 13 32.430 0.30 . 1 . . . . 59 LYS CB . 16360 1 756 . 1 1 60 60 LYS CD C 13 29.198 0.30 . 1 . . . . 59 LYS CD . 16360 1 757 . 1 1 60 60 LYS CE C 13 42.042 0.30 . 1 . . . . 59 LYS CE . 16360 1 758 . 1 1 60 60 LYS CG C 13 25.237 0.30 . 1 . . . . 59 LYS CG . 16360 1 759 . 1 1 60 60 LYS N N 15 118.864 0.30 . 1 . . . . 59 LYS N . 16360 1 760 . 1 1 61 61 GLU H H 1 7.443 0.02 . 1 . . . . 60 GLU H . 16360 1 761 . 1 1 61 61 GLU HA H 1 4.028 0.02 . 1 . . . . 60 GLU HA . 16360 1 762 . 1 1 61 61 GLU HB2 H 1 2.187 0.02 . 2 . . . . 60 GLU HB2 . 16360 1 763 . 1 1 61 61 GLU HB3 H 1 2.104 0.02 . 2 . . . . 60 GLU HB3 . 16360 1 764 . 1 1 61 61 GLU HG2 H 1 2.262 0.02 . 2 . . . . 60 GLU HG2 . 16360 1 765 . 1 1 61 61 GLU HG3 H 1 2.374 0.02 . 2 . . . . 60 GLU HG3 . 16360 1 766 . 1 1 61 61 GLU C C 13 179.106 0.30 . 1 . . . . 60 GLU C . 16360 1 767 . 1 1 61 61 GLU CA C 13 59.648 0.30 . 1 . . . . 60 GLU CA . 16360 1 768 . 1 1 61 61 GLU CB C 13 28.833 0.30 . 1 . . . . 60 GLU CB . 16360 1 769 . 1 1 61 61 GLU CG C 13 36.251 0.30 . 1 . . . . 60 GLU CG . 16360 1 770 . 1 1 61 61 GLU N N 15 119.818 0.30 . 1 . . . . 60 GLU N . 16360 1 771 . 1 1 62 62 LEU H H 1 7.591 0.02 . 1 . . . . 61 LEU H . 16360 1 772 . 1 1 62 62 LEU HA H 1 3.942 0.02 . 1 . . . . 61 LEU HA . 16360 1 773 . 1 1 62 62 LEU HB2 H 1 1.849 0.02 . 2 . . . . 61 LEU HB2 . 16360 1 774 . 1 1 62 62 LEU HB3 H 1 1.495 0.02 . 2 . . . . 61 LEU HB3 . 16360 1 775 . 1 1 62 62 LEU HD11 H 1 0.786 0.02 . 2 . . . . 61 LEU MD1 . 16360 1 776 . 1 1 62 62 LEU HD12 H 1 0.786 0.02 . 2 . . . . 61 LEU MD1 . 16360 1 777 . 1 1 62 62 LEU HD13 H 1 0.786 0.02 . 2 . . . . 61 LEU MD1 . 16360 1 778 . 1 1 62 62 LEU HD21 H 1 0.827 0.02 . 2 . . . . 61 LEU MD2 . 16360 1 779 . 1 1 62 62 LEU HD22 H 1 0.827 0.02 . 2 . . . . 61 LEU MD2 . 16360 1 780 . 1 1 62 62 LEU HD23 H 1 0.827 0.02 . 2 . . . . 61 LEU MD2 . 16360 1 781 . 1 1 62 62 LEU C C 13 177.940 0.30 . 1 . . . . 61 LEU C . 16360 1 782 . 1 1 62 62 LEU CA C 13 57.293 0.30 . 1 . . . . 61 LEU CA . 16360 1 783 . 1 1 62 62 LEU CB C 13 40.851 0.30 . 1 . . . . 61 LEU CB . 16360 1 784 . 1 1 62 62 LEU CD1 C 13 26.230 0.30 . 2 . . . . 61 LEU CD1 . 16360 1 785 . 1 1 62 62 LEU CD2 C 13 22.467 0.30 . 2 . . . . 61 LEU CD2 . 16360 1 786 . 1 1 62 62 LEU CG C 13 26.230 0.30 . 1 . . . . 61 LEU CG . 16360 1 787 . 1 1 62 62 LEU N N 15 116.910 0.30 . 1 . . . . 61 LEU N . 16360 1 788 . 1 1 63 63 ASP H H 1 7.547 0.02 . 1 . . . . 62 ASP H . 16360 1 789 . 1 1 63 63 ASP HA H 1 4.462 0.02 . 1 . . . . 62 ASP HA . 16360 1 790 . 1 1 63 63 ASP HB2 H 1 2.704 0.02 . 2 . . . . 62 ASP HB2 . 16360 1 791 . 1 1 63 63 ASP HB3 H 1 2.687 0.02 . 2 . . . . 62 ASP HB3 . 16360 1 792 . 1 1 63 63 ASP C C 13 178.883 0.30 . 1 . . . . 62 ASP C . 16360 1 793 . 1 1 63 63 ASP CA C 13 56.168 0.30 . 1 . . . . 62 ASP CA . 16360 1 794 . 1 1 63 63 ASP CB C 13 41.757 0.30 . 1 . . . . 62 ASP CB . 16360 1 795 . 1 1 63 63 ASP N N 15 115.928 0.30 . 1 . . . . 62 ASP N . 16360 1 796 . 1 1 64 64 GLU H H 1 8.086 0.02 . 1 . . . . 63 GLU H . 16360 1 797 . 1 1 64 64 GLU HA H 1 4.102 0.02 . 1 . . . . 63 GLU HA . 16360 1 798 . 1 1 64 64 GLU HB2 H 1 2.027 0.02 . 2 . . . . 63 GLU HB2 . 16360 1 799 . 1 1 64 64 GLU HB3 H 1 2.011 0.02 . 2 . . . . 63 GLU HB3 . 16360 1 800 . 1 1 64 64 GLU HG2 H 1 2.406 0.02 . 2 . . . . 63 GLU HG2 . 16360 1 801 . 1 1 64 64 GLU HG3 H 1 2.245 0.02 . 2 . . . . 63 GLU HG3 . 16360 1 802 . 1 1 64 64 GLU C C 13 176.964 0.30 . 1 . . . . 63 GLU C . 16360 1 803 . 1 1 64 64 GLU CA C 13 58.057 0.30 . 1 . . . . 63 GLU CA . 16360 1 804 . 1 1 64 64 GLU CB C 13 30.097 0.30 . 1 . . . . 63 GLU CB . 16360 1 805 . 1 1 64 64 GLU CG C 13 36.463 0.30 . 1 . . . . 63 GLU CG . 16360 1 806 . 1 1 64 64 GLU N N 15 118.863 0.30 . 1 . . . . 63 GLU N . 16360 1 807 . 1 1 65 65 ASN H H 1 7.707 0.02 . 1 . . . . 64 ASN H . 16360 1 808 . 1 1 65 65 ASN HA H 1 5.130 0.02 . 1 . . . . 64 ASN HA . 16360 1 809 . 1 1 65 65 ASN HB2 H 1 2.902 0.02 . 2 . . . . 64 ASN HB2 . 16360 1 810 . 1 1 65 65 ASN HB3 H 1 2.658 0.02 . 2 . . . . 64 ASN HB3 . 16360 1 811 . 1 1 65 65 ASN HD21 H 1 8.021 0.02 . 2 . . . . 64 ASN HD21 . 16360 1 812 . 1 1 65 65 ASN HD22 H 1 6.999 0.02 . 2 . . . . 64 ASN HD22 . 16360 1 813 . 1 1 65 65 ASN C C 13 176.250 0.30 . 1 . . . . 64 ASN C . 16360 1 814 . 1 1 65 65 ASN CA C 13 52.069 0.30 . 1 . . . . 64 ASN CA . 16360 1 815 . 1 1 65 65 ASN CB C 13 38.706 0.30 . 1 . . . . 64 ASN CB . 16360 1 816 . 1 1 65 65 ASN N N 15 117.679 0.30 . 1 . . . . 64 ASN N . 16360 1 817 . 1 1 65 65 ASN ND2 N 15 114.511 0.30 . 1 . . . . 64 ASN ND2 . 16360 1 818 . 1 1 66 66 GLY H H 1 7.716 0.02 . 1 . . . . 65 GLY H . 16360 1 819 . 1 1 66 66 GLY HA2 H 1 3.950 0.02 . 2 . . . . 65 GLY HA2 . 16360 1 820 . 1 1 66 66 GLY HA3 H 1 3.968 0.02 . 2 . . . . 65 GLY HA3 . 16360 1 821 . 1 1 66 66 GLY C C 13 174.084 0.30 . 1 . . . . 65 GLY C . 16360 1 822 . 1 1 66 66 GLY CA C 13 47.937 0.30 . 1 . . . . 65 GLY CA . 16360 1 823 . 1 1 66 66 GLY N N 15 107.009 0.30 . 1 . . . . 65 GLY N . 16360 1 824 . 1 1 67 67 ASP H H 1 8.277 0.02 . 1 . . . . 66 ASP H . 16360 1 825 . 1 1 67 67 ASP HA H 1 4.812 0.02 . 1 . . . . 66 ASP HA . 16360 1 826 . 1 1 67 67 ASP HB2 H 1 2.771 0.02 . 2 . . . . 66 ASP HB2 . 16360 1 827 . 1 1 67 67 ASP HB3 H 1 2.663 0.02 . 2 . . . . 66 ASP HB3 . 16360 1 828 . 1 1 67 67 ASP C C 13 177.865 0.30 . 1 . . . . 66 ASP C . 16360 1 829 . 1 1 67 67 ASP CA C 13 54.153 0.30 . 1 . . . . 66 ASP CA . 16360 1 830 . 1 1 67 67 ASP CB C 13 40.724 0.30 . 1 . . . . 66 ASP CB . 16360 1 831 . 1 1 67 67 ASP N N 15 115.591 0.30 . 1 . . . . 66 ASP N . 16360 1 832 . 1 1 68 68 GLY H H 1 8.222 0.02 . 1 . . . . 67 GLY H . 16360 1 833 . 1 1 68 68 GLY HA2 H 1 4.193 0.02 . 2 . . . . 67 GLY HA2 . 16360 1 834 . 1 1 68 68 GLY HA3 H 1 3.844 0.02 . 2 . . . . 67 GLY HA3 . 16360 1 835 . 1 1 68 68 GLY C C 13 172.411 0.30 . 1 . . . . 67 GLY C . 16360 1 836 . 1 1 68 68 GLY CA C 13 45.008 0.30 . 1 . . . . 67 GLY CA . 16360 1 837 . 1 1 68 68 GLY N N 15 109.024 0.30 . 1 . . . . 67 GLY N . 16360 1 838 . 1 1 69 69 GLU H H 1 8.420 0.02 . 1 . . . . 68 GLU H . 16360 1 839 . 1 1 69 69 GLU HA H 1 5.197 0.02 . 1 . . . . 68 GLU HA . 16360 1 840 . 1 1 69 69 GLU HB2 H 1 1.904 0.02 . 2 . . . . 68 GLU HB2 . 16360 1 841 . 1 1 69 69 GLU HB3 H 1 1.892 0.02 . 2 . . . . 68 GLU HB3 . 16360 1 842 . 1 1 69 69 GLU HG2 H 1 2.230 0.02 . 2 . . . . 68 GLU HG2 . 16360 1 843 . 1 1 69 69 GLU HG3 H 1 2.060 0.02 . 2 . . . . 68 GLU HG3 . 16360 1 844 . 1 1 69 69 GLU C C 13 176.142 0.30 . 1 . . . . 68 GLU C . 16360 1 845 . 1 1 69 69 GLU CA C 13 55.084 0.30 . 1 . . . . 68 GLU CA . 16360 1 846 . 1 1 69 69 GLU CB C 13 33.871 0.30 . 1 . . . . 68 GLU CB . 16360 1 847 . 1 1 69 69 GLU CG C 13 36.171 0.30 . 1 . . . . 68 GLU CG . 16360 1 848 . 1 1 69 69 GLU N N 15 117.573 0.30 . 1 . . . . 68 GLU N . 16360 1 849 . 1 1 70 70 VAL H H 1 9.154 0.02 . 1 . . . . 69 VAL H . 16360 1 850 . 1 1 70 70 VAL HA H 1 4.924 0.02 . 1 . . . . 69 VAL HA . 16360 1 851 . 1 1 70 70 VAL HB H 1 2.425 0.02 . 1 . . . . 69 VAL HB . 16360 1 852 . 1 1 70 70 VAL HG11 H 1 0.978 0.02 . 2 . . . . 69 VAL MG1 . 16360 1 853 . 1 1 70 70 VAL HG12 H 1 0.978 0.02 . 2 . . . . 69 VAL MG1 . 16360 1 854 . 1 1 70 70 VAL HG13 H 1 0.978 0.02 . 2 . . . . 69 VAL MG1 . 16360 1 855 . 1 1 70 70 VAL HG21 H 1 0.899 0.02 . 2 . . . . 69 VAL MG2 . 16360 1 856 . 1 1 70 70 VAL HG22 H 1 0.899 0.02 . 2 . . . . 69 VAL MG2 . 16360 1 857 . 1 1 70 70 VAL HG23 H 1 0.899 0.02 . 2 . . . . 69 VAL MG2 . 16360 1 858 . 1 1 70 70 VAL C C 13 174.416 0.30 . 1 . . . . 69 VAL C . 16360 1 859 . 1 1 70 70 VAL CA C 13 59.325 0.30 . 1 . . . . 69 VAL CA . 16360 1 860 . 1 1 70 70 VAL CB C 13 34.978 0.30 . 1 . . . . 69 VAL CB . 16360 1 861 . 1 1 70 70 VAL CG1 C 13 20.189 0.30 . 2 . . . . 69 VAL CG1 . 16360 1 862 . 1 1 70 70 VAL CG2 C 13 22.358 0.30 . 2 . . . . 69 VAL CG2 . 16360 1 863 . 1 1 70 70 VAL N N 15 115.557 0.30 . 1 . . . . 69 VAL N . 16360 1 864 . 1 1 71 71 ASP H H 1 8.246 0.02 . 1 . . . . 70 ASP H . 16360 1 865 . 1 1 71 71 ASP HA H 1 5.530 0.02 . 1 . . . . 70 ASP HA . 16360 1 866 . 1 1 71 71 ASP HB2 H 1 3.521 0.02 . 2 . . . . 70 ASP HB2 . 16360 1 867 . 1 1 71 71 ASP HB3 H 1 2.734 0.02 . 2 . . . . 70 ASP HB3 . 16360 1 868 . 1 1 71 71 ASP C C 13 176.130 0.30 . 1 . . . . 70 ASP C . 16360 1 869 . 1 1 71 71 ASP CA C 13 51.212 0.30 . 1 . . . . 70 ASP CA . 16360 1 870 . 1 1 71 71 ASP CB C 13 42.840 0.30 . 1 . . . . 70 ASP CB . 16360 1 871 . 1 1 71 71 ASP N N 15 120.978 0.30 . 1 . . . . 70 ASP N . 16360 1 872 . 1 1 72 72 PHE H H 1 9.433 0.02 . 1 . . . . 71 PHE H . 16360 1 873 . 1 1 72 72 PHE HA H 1 3.455 0.02 . 1 . . . . 71 PHE HA . 16360 1 874 . 1 1 72 72 PHE HB2 H 1 2.765 0.02 . 2 . . . . 71 PHE HB2 . 16360 1 875 . 1 1 72 72 PHE HB3 H 1 2.718 0.02 . 2 . . . . 71 PHE HB3 . 16360 1 876 . 1 1 72 72 PHE HD1 H 1 6.484 0.02 . 1 . . . . 71 PHE HD1 . 16360 1 877 . 1 1 72 72 PHE HD2 H 1 6.484 0.02 . 1 . . . . 71 PHE HD2 . 16360 1 878 . 1 1 72 72 PHE HE1 H 1 7.011 0.02 . 1 . . . . 71 PHE HE1 . 16360 1 879 . 1 1 72 72 PHE HE2 H 1 7.011 0.02 . 1 . . . . 71 PHE HE2 . 16360 1 880 . 1 1 72 72 PHE HZ H 1 7.062 0.02 . 1 . . . . 71 PHE HZ . 16360 1 881 . 1 1 72 72 PHE C C 13 176.732 0.30 . 1 . . . . 71 PHE C . 16360 1 882 . 1 1 72 72 PHE CA C 13 61.579 0.30 . 1 . . . . 71 PHE CA . 16360 1 883 . 1 1 72 72 PHE CB C 13 40.405 0.30 . 1 . . . . 71 PHE CB . 16360 1 884 . 1 1 72 72 PHE CD1 C 13 132.488 0.30 . 1 . . . . 71 PHE CD1 . 16360 1 885 . 1 1 72 72 PHE CD2 C 13 132.488 0.30 . 1 . . . . 71 PHE CD2 . 16360 1 886 . 1 1 72 72 PHE CE1 C 13 130.561 0.30 . 1 . . . . 71 PHE CE1 . 16360 1 887 . 1 1 72 72 PHE CE2 C 13 130.561 0.30 . 1 . . . . 71 PHE CE2 . 16360 1 888 . 1 1 72 72 PHE CZ C 13 128.926 0.30 . 1 . . . . 71 PHE CZ . 16360 1 889 . 1 1 72 72 PHE N N 15 119.170 0.30 . 1 . . . . 71 PHE N . 16360 1 890 . 1 1 73 73 GLN H H 1 8.100 0.02 . 1 . . . . 72 GLN H . 16360 1 891 . 1 1 73 73 GLN HA H 1 3.427 0.02 . 1 . . . . 72 GLN HA . 16360 1 892 . 1 1 73 73 GLN HB2 H 1 2.132 0.02 . 2 . . . . 72 GLN HB2 . 16360 1 893 . 1 1 73 73 GLN HB3 H 1 2.108 0.02 . 2 . . . . 72 GLN HB3 . 16360 1 894 . 1 1 73 73 GLN HE21 H 1 7.645 0.02 . 2 . . . . 72 GLN HE21 . 16360 1 895 . 1 1 73 73 GLN HE22 H 1 6.792 0.02 . 2 . . . . 72 GLN HE22 . 16360 1 896 . 1 1 73 73 GLN HG2 H 1 2.131 0.02 . 2 . . . . 72 GLN HG2 . 16360 1 897 . 1 1 73 73 GLN HG3 H 1 2.283 0.02 . 2 . . . . 72 GLN HG3 . 16360 1 898 . 1 1 73 73 GLN C C 13 177.434 0.30 . 1 . . . . 72 GLN C . 16360 1 899 . 1 1 73 73 GLN CA C 13 60.731 0.30 . 1 . . . . 72 GLN CA . 16360 1 900 . 1 1 73 73 GLN CB C 13 28.775 0.30 . 1 . . . . 72 GLN CB . 16360 1 901 . 1 1 73 73 GLN CG C 13 36.325 0.30 . 1 . . . . 72 GLN CG . 16360 1 902 . 1 1 73 73 GLN N N 15 116.606 0.30 . 1 . . . . 72 GLN N . 16360 1 903 . 1 1 73 73 GLN NE2 N 15 110.899 0.30 . 1 . . . . 72 GLN NE2 . 16360 1 904 . 1 1 74 74 GLU H H 1 8.173 0.02 . 1 . . . . 73 GLU H . 16360 1 905 . 1 1 74 74 GLU HA H 1 3.967 0.02 . 1 . . . . 73 GLU HA . 16360 1 906 . 1 1 74 74 GLU HB2 H 1 2.314 0.02 . 2 . . . . 73 GLU HB2 . 16360 1 907 . 1 1 74 74 GLU HB3 H 1 1.962 0.02 . 2 . . . . 73 GLU HB3 . 16360 1 908 . 1 1 74 74 GLU HG2 H 1 2.237 0.02 . 2 . . . . 73 GLU HG2 . 16360 1 909 . 1 1 74 74 GLU HG3 H 1 2.487 0.02 . 2 . . . . 73 GLU HG3 . 16360 1 910 . 1 1 74 74 GLU C C 13 178.929 0.30 . 1 . . . . 73 GLU C . 16360 1 911 . 1 1 74 74 GLU CA C 13 59.316 0.30 . 1 . . . . 73 GLU CA . 16360 1 912 . 1 1 74 74 GLU CB C 13 30.174 0.30 . 1 . . . . 73 GLU CB . 16360 1 913 . 1 1 74 74 GLU CG C 13 36.644 0.30 . 1 . . . . 73 GLU CG . 16360 1 914 . 1 1 74 74 GLU N N 15 119.636 0.30 . 1 . . . . 73 GLU N . 16360 1 915 . 1 1 75 75 TYR H H 1 8.184 0.02 . 1 . . . . 74 TYR H . 16360 1 916 . 1 1 75 75 TYR HA H 1 4.306 0.02 . 1 . . . . 74 TYR HA . 16360 1 917 . 1 1 75 75 TYR HB2 H 1 3.335 0.02 . 2 . . . . 74 TYR HB2 . 16360 1 918 . 1 1 75 75 TYR HB3 H 1 3.099 0.02 . 2 . . . . 74 TYR HB3 . 16360 1 919 . 1 1 75 75 TYR HD1 H 1 6.956 0.02 . 1 . . . . 74 TYR HD1 . 16360 1 920 . 1 1 75 75 TYR HD2 H 1 6.956 0.02 . 1 . . . . 74 TYR HD2 . 16360 1 921 . 1 1 75 75 TYR HE1 H 1 6.511 0.02 . 1 . . . . 74 TYR HE1 . 16360 1 922 . 1 1 75 75 TYR HE2 H 1 6.511 0.02 . 1 . . . . 74 TYR HE2 . 16360 1 923 . 1 1 75 75 TYR C C 13 175.558 0.30 . 1 . . . . 74 TYR C . 16360 1 924 . 1 1 75 75 TYR CA C 13 60.327 0.30 . 1 . . . . 74 TYR CA . 16360 1 925 . 1 1 75 75 TYR CB C 13 36.818 0.30 . 1 . . . . 74 TYR CB . 16360 1 926 . 1 1 75 75 TYR CD1 C 13 134.841 0.30 . 1 . . . . 74 TYR CD1 . 16360 1 927 . 1 1 75 75 TYR CD2 C 13 134.841 0.30 . 1 . . . . 74 TYR CD2 . 16360 1 928 . 1 1 75 75 TYR CE1 C 13 117.777 0.30 . 1 . . . . 74 TYR CE1 . 16360 1 929 . 1 1 75 75 TYR CE2 C 13 117.777 0.30 . 1 . . . . 74 TYR CE2 . 16360 1 930 . 1 1 75 75 TYR N N 15 122.138 0.30 . 1 . . . . 74 TYR N . 16360 1 931 . 1 1 76 76 VAL H H 1 7.942 0.02 . 1 . . . . 75 VAL H . 16360 1 932 . 1 1 76 76 VAL HA H 1 2.661 0.02 . 1 . . . . 75 VAL HA . 16360 1 933 . 1 1 76 76 VAL HB H 1 1.607 0.02 . 1 . . . . 75 VAL HB . 16360 1 934 . 1 1 76 76 VAL HG11 H 1 0.399 0.02 . 2 . . . . 75 VAL MG1 . 16360 1 935 . 1 1 76 76 VAL HG12 H 1 0.399 0.02 . 2 . . . . 75 VAL MG1 . 16360 1 936 . 1 1 76 76 VAL HG13 H 1 0.399 0.02 . 2 . . . . 75 VAL MG1 . 16360 1 937 . 1 1 76 76 VAL HG21 H 1 0.191 0.02 . 2 . . . . 75 VAL MG2 . 16360 1 938 . 1 1 76 76 VAL HG22 H 1 0.191 0.02 . 2 . . . . 75 VAL MG2 . 16360 1 939 . 1 1 76 76 VAL HG23 H 1 0.191 0.02 . 2 . . . . 75 VAL MG2 . 16360 1 940 . 1 1 76 76 VAL C C 13 177.431 0.30 . 1 . . . . 75 VAL C . 16360 1 941 . 1 1 76 76 VAL CA C 13 66.897 0.30 . 1 . . . . 75 VAL CA . 16360 1 942 . 1 1 76 76 VAL CB C 13 30.444 0.30 . 1 . . . . 75 VAL CB . 16360 1 943 . 1 1 76 76 VAL CG1 C 13 22.280 0.30 . 2 . . . . 75 VAL CG1 . 16360 1 944 . 1 1 76 76 VAL CG2 C 13 23.531 0.30 . 2 . . . . 75 VAL CG2 . 16360 1 945 . 1 1 76 76 VAL N N 15 120.019 0.30 . 1 . . . . 75 VAL N . 16360 1 946 . 1 1 77 77 VAL H H 1 7.528 0.02 . 1 . . . . 76 VAL H . 16360 1 947 . 1 1 77 77 VAL HA H 1 3.339 0.02 . 1 . . . . 76 VAL HA . 16360 1 948 . 1 1 77 77 VAL HB H 1 2.157 0.02 . 1 . . . . 76 VAL HB . 16360 1 949 . 1 1 77 77 VAL HG11 H 1 0.989 0.02 . 2 . . . . 76 VAL MG1 . 16360 1 950 . 1 1 77 77 VAL HG12 H 1 0.989 0.02 . 2 . . . . 76 VAL MG1 . 16360 1 951 . 1 1 77 77 VAL HG13 H 1 0.989 0.02 . 2 . . . . 76 VAL MG1 . 16360 1 952 . 1 1 77 77 VAL HG21 H 1 0.861 0.02 . 2 . . . . 76 VAL MG2 . 16360 1 953 . 1 1 77 77 VAL HG22 H 1 0.861 0.02 . 2 . . . . 76 VAL MG2 . 16360 1 954 . 1 1 77 77 VAL HG23 H 1 0.861 0.02 . 2 . . . . 76 VAL MG2 . 16360 1 955 . 1 1 77 77 VAL C C 13 178.974 0.30 . 1 . . . . 76 VAL C . 16360 1 956 . 1 1 77 77 VAL CA C 13 66.848 0.30 . 1 . . . . 76 VAL CA . 16360 1 957 . 1 1 77 77 VAL CB C 13 31.585 0.30 . 1 . . . . 76 VAL CB . 16360 1 958 . 1 1 77 77 VAL CG1 C 13 23.589 0.30 . 2 . . . . 76 VAL CG1 . 16360 1 959 . 1 1 77 77 VAL CG2 C 13 20.886 0.30 . 2 . . . . 76 VAL CG2 . 16360 1 960 . 1 1 77 77 VAL N N 15 119.242 0.30 . 1 . . . . 76 VAL N . 16360 1 961 . 1 1 78 78 LEU H H 1 7.774 0.02 . 1 . . . . 77 LEU H . 16360 1 962 . 1 1 78 78 LEU HA H 1 4.161 0.02 . 1 . . . . 77 LEU HA . 16360 1 963 . 1 1 78 78 LEU HB2 H 1 1.973 0.02 . 2 . . . . 77 LEU HB2 . 16360 1 964 . 1 1 78 78 LEU HB3 H 1 1.288 0.02 . 2 . . . . 77 LEU HB3 . 16360 1 965 . 1 1 78 78 LEU HD11 H 1 0.922 0.02 . 2 . . . . 77 LEU MD1 . 16360 1 966 . 1 1 78 78 LEU HD12 H 1 0.922 0.02 . 2 . . . . 77 LEU MD1 . 16360 1 967 . 1 1 78 78 LEU HD13 H 1 0.922 0.02 . 2 . . . . 77 LEU MD1 . 16360 1 968 . 1 1 78 78 LEU HD21 H 1 0.891 0.02 . 2 . . . . 77 LEU MD2 . 16360 1 969 . 1 1 78 78 LEU HD22 H 1 0.891 0.02 . 2 . . . . 77 LEU MD2 . 16360 1 970 . 1 1 78 78 LEU HD23 H 1 0.891 0.02 . 2 . . . . 77 LEU MD2 . 16360 1 971 . 1 1 78 78 LEU C C 13 179.240 0.30 . 1 . . . . 77 LEU C . 16360 1 972 . 1 1 78 78 LEU CA C 13 58.324 0.30 . 1 . . . . 77 LEU CA . 16360 1 973 . 1 1 78 78 LEU CB C 13 41.950 0.30 . 1 . . . . 77 LEU CB . 16360 1 974 . 1 1 78 78 LEU CD1 C 13 26.417 0.30 . 2 . . . . 77 LEU CD1 . 16360 1 975 . 1 1 78 78 LEU CD2 C 13 23.428 0.30 . 2 . . . . 77 LEU CD2 . 16360 1 976 . 1 1 78 78 LEU CG C 13 26.484 0.30 . 1 . . . . 77 LEU CG . 16360 1 977 . 1 1 78 78 LEU N N 15 121.370 0.30 . 1 . . . . 77 LEU N . 16360 1 978 . 1 1 79 79 VAL H H 1 8.341 0.02 . 1 . . . . 78 VAL H . 16360 1 979 . 1 1 79 79 VAL HA H 1 3.437 0.02 . 1 . . . . 78 VAL HA . 16360 1 980 . 1 1 79 79 VAL HB H 1 1.834 0.02 . 1 . . . . 78 VAL HB . 16360 1 981 . 1 1 79 79 VAL HG11 H 1 0.903 0.02 . 2 . . . . 78 VAL MG1 . 16360 1 982 . 1 1 79 79 VAL HG12 H 1 0.903 0.02 . 2 . . . . 78 VAL MG1 . 16360 1 983 . 1 1 79 79 VAL HG13 H 1 0.903 0.02 . 2 . . . . 78 VAL MG1 . 16360 1 984 . 1 1 79 79 VAL HG21 H 1 0.613 0.02 . 2 . . . . 78 VAL MG2 . 16360 1 985 . 1 1 79 79 VAL HG22 H 1 0.613 0.02 . 2 . . . . 78 VAL MG2 . 16360 1 986 . 1 1 79 79 VAL HG23 H 1 0.613 0.02 . 2 . . . . 78 VAL MG2 . 16360 1 987 . 1 1 79 79 VAL C C 13 180.664 0.30 . 1 . . . . 78 VAL C . 16360 1 988 . 1 1 79 79 VAL CA C 13 67.245 0.30 . 1 . . . . 78 VAL CA . 16360 1 989 . 1 1 79 79 VAL CB C 13 31.431 0.30 . 1 . . . . 78 VAL CB . 16360 1 990 . 1 1 79 79 VAL CG1 C 13 22.796 0.30 . 2 . . . . 78 VAL CG1 . 16360 1 991 . 1 1 79 79 VAL CG2 C 13 23.798 0.30 . 2 . . . . 78 VAL CG2 . 16360 1 992 . 1 1 79 79 VAL N N 15 119.375 0.30 . 1 . . . . 78 VAL N . 16360 1 993 . 1 1 80 80 ALA H H 1 9.026 0.02 . 1 . . . . 79 ALA H . 16360 1 994 . 1 1 80 80 ALA HA H 1 4.018 0.02 . 1 . . . . 79 ALA HA . 16360 1 995 . 1 1 80 80 ALA HB1 H 1 1.433 0.02 . 1 . . . . 79 ALA MB . 16360 1 996 . 1 1 80 80 ALA HB2 H 1 1.433 0.02 . 1 . . . . 79 ALA MB . 16360 1 997 . 1 1 80 80 ALA HB3 H 1 1.433 0.02 . 1 . . . . 79 ALA MB . 16360 1 998 . 1 1 80 80 ALA C C 13 178.296 0.30 . 1 . . . . 79 ALA C . 16360 1 999 . 1 1 80 80 ALA CA C 13 56.013 0.30 . 1 . . . . 79 ALA CA . 16360 1 1000 . 1 1 80 80 ALA CB C 13 17.940 0.30 . 1 . . . . 79 ALA CB . 16360 1 1001 . 1 1 80 80 ALA N N 15 125.031 0.30 . 1 . . . . 79 ALA N . 16360 1 1002 . 1 1 81 81 ALA H H 1 8.326 0.02 . 1 . . . . 80 ALA H . 16360 1 1003 . 1 1 81 81 ALA HA H 1 3.990 0.02 . 1 . . . . 80 ALA HA . 16360 1 1004 . 1 1 81 81 ALA HB1 H 1 1.508 0.02 . 1 . . . . 80 ALA MB . 16360 1 1005 . 1 1 81 81 ALA HB2 H 1 1.508 0.02 . 1 . . . . 80 ALA MB . 16360 1 1006 . 1 1 81 81 ALA HB3 H 1 1.508 0.02 . 1 . . . . 80 ALA MB . 16360 1 1007 . 1 1 81 81 ALA C C 13 181.679 0.30 . 1 . . . . 80 ALA C . 16360 1 1008 . 1 1 81 81 ALA CA C 13 55.272 0.30 . 1 . . . . 80 ALA CA . 16360 1 1009 . 1 1 81 81 ALA CB C 13 17.531 0.30 . 1 . . . . 80 ALA CB . 16360 1 1010 . 1 1 81 81 ALA N N 15 121.873 0.30 . 1 . . . . 80 ALA N . 16360 1 1011 . 1 1 82 82 LEU H H 1 8.044 0.02 . 1 . . . . 81 LEU H . 16360 1 1012 . 1 1 82 82 LEU HA H 1 4.035 0.02 . 1 . . . . 81 LEU HA . 16360 1 1013 . 1 1 82 82 LEU HB2 H 1 2.001 0.02 . 2 . . . . 81 LEU HB2 . 16360 1 1014 . 1 1 82 82 LEU HB3 H 1 1.362 0.02 . 2 . . . . 81 LEU HB3 . 16360 1 1015 . 1 1 82 82 LEU HD11 H 1 0.931 0.02 . 2 . . . . 81 LEU MD1 . 16360 1 1016 . 1 1 82 82 LEU HD12 H 1 0.931 0.02 . 2 . . . . 81 LEU MD1 . 16360 1 1017 . 1 1 82 82 LEU HD13 H 1 0.931 0.02 . 2 . . . . 81 LEU MD1 . 16360 1 1018 . 1 1 82 82 LEU HD21 H 1 0.894 0.02 . 2 . . . . 81 LEU MD2 . 16360 1 1019 . 1 1 82 82 LEU HD22 H 1 0.894 0.02 . 2 . . . . 81 LEU MD2 . 16360 1 1020 . 1 1 82 82 LEU HD23 H 1 0.894 0.02 . 2 . . . . 81 LEU MD2 . 16360 1 1021 . 1 1 82 82 LEU C C 13 178.525 0.30 . 1 . . . . 81 LEU C . 16360 1 1022 . 1 1 82 82 LEU CA C 13 57.676 0.30 . 1 . . . . 81 LEU CA . 16360 1 1023 . 1 1 82 82 LEU CB C 13 41.816 0.30 . 1 . . . . 81 LEU CB . 16360 1 1024 . 1 1 82 82 LEU CD1 C 13 27.556 0.30 . 2 . . . . 81 LEU CD1 . 16360 1 1025 . 1 1 82 82 LEU CD2 C 13 24.679 0.30 . 2 . . . . 81 LEU CD2 . 16360 1 1026 . 1 1 82 82 LEU CG C 13 27.562 0.30 . 1 . . . . 81 LEU CG . 16360 1 1027 . 1 1 82 82 LEU N N 15 117.593 0.30 . 1 . . . . 81 LEU N . 16360 1 1028 . 1 1 83 83 THR H H 1 8.301 0.02 . 1 . . . . 82 THR H . 16360 1 1029 . 1 1 83 83 THR HA H 1 3.656 0.02 . 1 . . . . 82 THR HA . 16360 1 1030 . 1 1 83 83 THR HB H 1 4.646 0.02 . 1 . . . . 82 THR HB . 16360 1 1031 . 1 1 83 83 THR HG21 H 1 1.175 0.02 . 1 . . . . 82 THR MG . 16360 1 1032 . 1 1 83 83 THR HG22 H 1 1.175 0.02 . 1 . . . . 82 THR MG . 16360 1 1033 . 1 1 83 83 THR HG23 H 1 1.175 0.02 . 1 . . . . 82 THR MG . 16360 1 1034 . 1 1 83 83 THR C C 13 176.690 0.30 . 1 . . . . 82 THR C . 16360 1 1035 . 1 1 83 83 THR CA C 13 68.843 0.30 . 1 . . . . 82 THR CA . 16360 1 1036 . 1 1 83 83 THR CB C 13 67.654 0.30 . 1 . . . . 82 THR CB . 16360 1 1037 . 1 1 83 83 THR CG2 C 13 21.770 0.30 . 1 . . . . 82 THR CG2 . 16360 1 1038 . 1 1 83 83 THR N N 15 117.503 0.30 . 1 . . . . 82 THR N . 16360 1 1039 . 1 1 84 84 VAL H H 1 7.968 0.02 . 1 . . . . 83 VAL H . 16360 1 1040 . 1 1 84 84 VAL HA H 1 3.092 0.02 . 1 . . . . 83 VAL HA . 16360 1 1041 . 1 1 84 84 VAL HB H 1 1.729 0.02 . 1 . . . . 83 VAL HB . 16360 1 1042 . 1 1 84 84 VAL HG11 H 1 0.418 0.02 . 2 . . . . 83 VAL MG1 . 16360 1 1043 . 1 1 84 84 VAL HG12 H 1 0.418 0.02 . 2 . . . . 83 VAL MG1 . 16360 1 1044 . 1 1 84 84 VAL HG13 H 1 0.418 0.02 . 2 . . . . 83 VAL MG1 . 16360 1 1045 . 1 1 84 84 VAL HG21 H 1 0.396 0.02 . 2 . . . . 83 VAL MG2 . 16360 1 1046 . 1 1 84 84 VAL HG22 H 1 0.396 0.02 . 2 . . . . 83 VAL MG2 . 16360 1 1047 . 1 1 84 84 VAL HG23 H 1 0.396 0.02 . 2 . . . . 83 VAL MG2 . 16360 1 1048 . 1 1 84 84 VAL C C 13 176.207 0.30 . 1 . . . . 83 VAL C . 16360 1 1049 . 1 1 84 84 VAL CA C 13 65.219 0.30 . 1 . . . . 83 VAL CA . 16360 1 1050 . 1 1 84 84 VAL CB C 13 30.820 0.30 . 1 . . . . 83 VAL CB . 16360 1 1051 . 1 1 84 84 VAL CG1 C 13 22.160 0.30 . 2 . . . . 83 VAL CG1 . 16360 1 1052 . 1 1 84 84 VAL CG2 C 13 20.548 0.30 . 2 . . . . 83 VAL CG2 . 16360 1 1053 . 1 1 84 84 VAL N N 15 121.282 0.30 . 1 . . . . 83 VAL N . 16360 1 1054 . 1 1 85 85 ALA H H 1 7.101 0.02 . 1 . . . . 84 ALA H . 16360 1 1055 . 1 1 85 85 ALA HA H 1 4.550 0.02 . 1 . . . . 84 ALA HA . 16360 1 1056 . 1 1 85 85 ALA HB1 H 1 1.686 0.02 . 1 . . . . 84 ALA MB . 16360 1 1057 . 1 1 85 85 ALA HB2 H 1 1.686 0.02 . 1 . . . . 84 ALA MB . 16360 1 1058 . 1 1 85 85 ALA HB3 H 1 1.686 0.02 . 1 . . . . 84 ALA MB . 16360 1 1059 . 1 1 85 85 ALA C C 13 177.883 0.30 . 1 . . . . 84 ALA C . 16360 1 1060 . 1 1 85 85 ALA CA C 13 54.043 0.30 . 1 . . . . 84 ALA CA . 16360 1 1061 . 1 1 85 85 ALA CB C 13 20.792 0.30 . 1 . . . . 84 ALA CB . 16360 1 1062 . 1 1 85 85 ALA N N 15 117.032 0.30 . 1 . . . . 84 ALA N . 16360 1 1063 . 1 1 86 86 CYS H H 1 7.368 0.02 . 1 . . . . 85 CYS H . 16360 1 1064 . 1 1 86 86 CYS HA H 1 4.520 0.02 . 1 . . . . 85 CYS HA . 16360 1 1065 . 1 1 86 86 CYS HB2 H 1 3.036 0.02 . 2 . . . . 85 CYS HB2 . 16360 1 1066 . 1 1 86 86 CYS HB3 H 1 2.488 0.02 . 2 . . . . 85 CYS HB3 . 16360 1 1067 . 1 1 86 86 CYS C C 13 173.292 0.30 . 1 . . . . 85 CYS C . 16360 1 1068 . 1 1 86 86 CYS CA C 13 60.433 0.30 . 1 . . . . 85 CYS CA . 16360 1 1069 . 1 1 86 86 CYS CB C 13 32.351 0.30 . 1 . . . . 85 CYS CB . 16360 1 1070 . 1 1 86 86 CYS N N 15 112.155 0.30 . 1 . . . . 85 CYS N . 16360 1 1071 . 1 1 87 87 ASN H H 1 8.390 0.02 . 1 . . . . 86 ASN H . 16360 1 1072 . 1 1 87 87 ASN HA H 1 4.474 0.02 . 1 . . . . 86 ASN HA . 16360 1 1073 . 1 1 87 87 ASN HB2 H 1 2.080 0.02 . 2 . . . . 86 ASN HB2 . 16360 1 1074 . 1 1 87 87 ASN HB3 H 1 2.656 0.02 . 2 . . . . 86 ASN HB3 . 16360 1 1075 . 1 1 87 87 ASN HD21 H 1 7.288 0.02 . 2 . . . . 86 ASN HD21 . 16360 1 1076 . 1 1 87 87 ASN HD22 H 1 5.970 0.02 . 2 . . . . 86 ASN HD22 . 16360 1 1077 . 1 1 87 87 ASN C C 13 175.985 0.30 . 1 . . . . 86 ASN C . 16360 1 1078 . 1 1 87 87 ASN CA C 13 54.841 0.30 . 1 . . . . 86 ASN CA . 16360 1 1079 . 1 1 87 87 ASN CB C 13 42.231 0.30 . 1 . . . . 86 ASN CB . 16360 1 1080 . 1 1 87 87 ASN N N 15 118.799 0.30 . 1 . . . . 86 ASN N . 16360 1 1081 . 1 1 87 87 ASN ND2 N 15 113.261 0.30 . 1 . . . . 86 ASN ND2 . 16360 1 1082 . 1 1 88 88 ASN HA H 1 4.300 0.02 . 1 . . . . 87 ASN HA . 16360 1 1083 . 1 1 88 88 ASN HB2 H 1 2.814 0.02 . 2 . . . . 87 ASN HB2 . 16360 1 1084 . 1 1 88 88 ASN HB3 H 1 2.769 0.02 . 2 . . . . 87 ASN HB3 . 16360 1 1085 . 1 1 88 88 ASN HD21 H 1 7.513 0.02 . 2 . . . . 87 ASN HD21 . 16360 1 1086 . 1 1 88 88 ASN HD22 H 1 6.849 0.02 . 2 . . . . 87 ASN HD22 . 16360 1 1087 . 1 1 88 88 ASN C C 13 176.272 0.30 . 1 . . . . 87 ASN C . 16360 1 1088 . 1 1 88 88 ASN CA C 13 56.146 0.30 . 1 . . . . 87 ASN CA . 16360 1 1089 . 1 1 88 88 ASN CB C 13 38.455 0.30 . 1 . . . . 87 ASN CB . 16360 1 1090 . 1 1 88 88 ASN ND2 N 15 111.649 0.30 . 1 . . . . 87 ASN ND2 . 16360 1 1091 . 1 1 89 89 PHE H H 1 8.662 0.02 . 1 . . . . 88 PHE H . 16360 1 1092 . 1 1 89 89 PHE HA H 1 4.085 0.02 . 1 . . . . 88 PHE HA . 16360 1 1093 . 1 1 89 89 PHE HB2 H 1 3.130 0.02 . 2 . . . . 88 PHE HB2 . 16360 1 1094 . 1 1 89 89 PHE HB3 H 1 2.026 0.02 . 2 . . . . 88 PHE HB3 . 16360 1 1095 . 1 1 89 89 PHE HD1 H 1 5.810 0.02 . 1 . . . . 88 PHE HD1 . 16360 1 1096 . 1 1 89 89 PHE HD2 H 1 5.810 0.02 . 1 . . . . 88 PHE HD2 . 16360 1 1097 . 1 1 89 89 PHE HE1 H 1 6.321 0.02 . 1 . . . . 88 PHE HE1 . 16360 1 1098 . 1 1 89 89 PHE HE2 H 1 6.321 0.02 . 1 . . . . 88 PHE HE2 . 16360 1 1099 . 1 1 89 89 PHE HZ H 1 6.735 0.02 . 1 . . . . 88 PHE HZ . 16360 1 1100 . 1 1 89 89 PHE C C 13 176.879 0.30 . 1 . . . . 88 PHE C . 16360 1 1101 . 1 1 89 89 PHE CA C 13 60.906 0.30 . 1 . . . . 88 PHE CA . 16360 1 1102 . 1 1 89 89 PHE CB C 13 39.559 0.30 . 1 . . . . 88 PHE CB . 16360 1 1103 . 1 1 89 89 PHE CD1 C 13 131.766 0.30 . 1 . . . . 88 PHE CD1 . 16360 1 1104 . 1 1 89 89 PHE CD2 C 13 131.766 0.30 . 1 . . . . 88 PHE CD2 . 16360 1 1105 . 1 1 89 89 PHE CE1 C 13 129.786 0.30 . 1 . . . . 88 PHE CE1 . 16360 1 1106 . 1 1 89 89 PHE CE2 C 13 129.786 0.30 . 1 . . . . 88 PHE CE2 . 16360 1 1107 . 1 1 89 89 PHE CZ C 13 128.566 0.30 . 1 . . . . 88 PHE CZ . 16360 1 1108 . 1 1 89 89 PHE N N 15 120.493 0.30 . 1 . . . . 88 PHE N . 16360 1 1109 . 1 1 90 90 PHE H H 1 7.416 0.02 . 1 . . . . 89 PHE H . 16360 1 1110 . 1 1 90 90 PHE HA H 1 3.785 0.02 . 1 . . . . 89 PHE HA . 16360 1 1111 . 1 1 90 90 PHE HB2 H 1 2.832 0.02 . 2 . . . . 89 PHE HB2 . 16360 1 1112 . 1 1 90 90 PHE HB3 H 1 2.819 0.02 . 2 . . . . 89 PHE HB3 . 16360 1 1113 . 1 1 90 90 PHE HD1 H 1 7.241 0.02 . 1 . . . . 89 PHE HD1 . 16360 1 1114 . 1 1 90 90 PHE HD2 H 1 7.241 0.02 . 1 . . . . 89 PHE HD2 . 16360 1 1115 . 1 1 90 90 PHE HE1 H 1 6.918 0.02 . 1 . . . . 89 PHE HE1 . 16360 1 1116 . 1 1 90 90 PHE HE2 H 1 6.918 0.02 . 1 . . . . 89 PHE HE2 . 16360 1 1117 . 1 1 90 90 PHE HZ H 1 7.251 0.02 . 1 . . . . 89 PHE HZ . 16360 1 1118 . 1 1 90 90 PHE C C 13 173.569 0.30 . 1 . . . . 89 PHE C . 16360 1 1119 . 1 1 90 90 PHE CA C 13 58.889 0.30 . 1 . . . . 89 PHE CA . 16360 1 1120 . 1 1 90 90 PHE CB C 13 39.149 0.30 . 1 . . . . 89 PHE CB . 16360 1 1121 . 1 1 90 90 PHE CD1 C 13 133.130 0.30 . 1 . . . . 89 PHE CD1 . 16360 1 1122 . 1 1 90 90 PHE CD2 C 13 133.130 0.30 . 1 . . . . 89 PHE CD2 . 16360 1 1123 . 1 1 90 90 PHE CE1 C 13 130.630 0.30 . 1 . . . . 89 PHE CE1 . 16360 1 1124 . 1 1 90 90 PHE CE2 C 13 130.630 0.30 . 1 . . . . 89 PHE CE2 . 16360 1 1125 . 1 1 90 90 PHE CZ C 13 132.763 0.30 . 1 . . . . 89 PHE CZ . 16360 1 1126 . 1 1 90 90 PHE N N 15 112.669 0.30 . 1 . . . . 89 PHE N . 16360 1 1127 . 1 1 91 91 TRP H H 1 7.357 0.02 . 1 . . . . 90 TRP H . 16360 1 1128 . 1 1 91 91 TRP HA H 1 4.567 0.02 . 1 . . . . 90 TRP HA . 16360 1 1129 . 1 1 91 91 TRP HB2 H 1 3.507 0.02 . 2 . . . . 90 TRP HB2 . 16360 1 1130 . 1 1 91 91 TRP HB3 H 1 2.631 0.02 . 2 . . . . 90 TRP HB3 . 16360 1 1131 . 1 1 91 91 TRP HD1 H 1 7.430 0.02 . 1 . . . . 90 TRP HD1 . 16360 1 1132 . 1 1 91 91 TRP HE1 H 1 10.476 0.02 . 1 . . . . 90 TRP HE1 . 16360 1 1133 . 1 1 91 91 TRP HE3 H 1 7.651 0.02 . 1 . . . . 90 TRP HE3 . 16360 1 1134 . 1 1 91 91 TRP HH2 H 1 7.156 0.02 . 1 . . . . 90 TRP HH2 . 16360 1 1135 . 1 1 91 91 TRP HZ2 H 1 7.466 0.02 . 1 . . . . 90 TRP HZ2 . 16360 1 1136 . 1 1 91 91 TRP HZ3 H 1 7.091 0.02 . 1 . . . . 90 TRP HZ3 . 16360 1 1137 . 1 1 91 91 TRP C C 13 175.235 0.30 . 1 . . . . 90 TRP C . 16360 1 1138 . 1 1 91 91 TRP CA C 13 56.468 0.30 . 1 . . . . 90 TRP CA . 16360 1 1139 . 1 1 91 91 TRP CB C 13 31.309 0.30 . 1 . . . . 90 TRP CB . 16360 1 1140 . 1 1 91 91 TRP CD1 C 13 128.154 0.30 . 1 . . . . 90 TRP CD1 . 16360 1 1141 . 1 1 91 91 TRP CE3 C 13 120.520 0.30 . 1 . . . . 90 TRP CE3 . 16360 1 1142 . 1 1 91 91 TRP CH2 C 13 124.128 0.30 . 1 . . . . 90 TRP CH2 . 16360 1 1143 . 1 1 91 91 TRP CZ3 C 13 121.685 0.30 . 1 . . . . 90 TRP CZ3 . 16360 1 1144 . 1 1 91 91 TRP N N 15 118.660 0.30 . 1 . . . . 90 TRP N . 16360 1 1145 . 1 1 91 91 TRP NE1 N 15 129.158 0.30 . 1 . . . . 90 TRP NE1 . 16360 1 1146 . 1 1 92 92 GLU H H 1 7.774 0.02 . 1 . . . . 91 GLU H . 16360 1 1147 . 1 1 92 92 GLU HA H 1 4.330 0.02 . 1 . . . . 91 GLU HA . 16360 1 1148 . 1 1 92 92 GLU HB2 H 1 1.989 0.02 . 2 . . . . 91 GLU HB2 . 16360 1 1149 . 1 1 92 92 GLU HB3 H 1 1.889 0.02 . 2 . . . . 91 GLU HB3 . 16360 1 1150 . 1 1 92 92 GLU HG2 H 1 2.221 0.02 . 2 . . . . 91 GLU HG2 . 16360 1 1151 . 1 1 92 92 GLU HG3 H 1 2.218 0.02 . 2 . . . . 91 GLU HG3 . 16360 1 1152 . 1 1 92 92 GLU C C 13 176.088 0.30 . 1 . . . . 91 GLU C . 16360 1 1153 . 1 1 92 92 GLU CA C 13 56.669 0.30 . 1 . . . . 91 GLU CA . 16360 1 1154 . 1 1 92 92 GLU CB C 13 30.515 0.30 . 1 . . . . 91 GLU CB . 16360 1 1155 . 1 1 92 92 GLU CG C 13 36.166 0.30 . 1 . . . . 91 GLU CG . 16360 1 1156 . 1 1 92 92 GLU N N 15 121.330 0.30 . 1 . . . . 91 GLU N . 16360 1 1157 . 1 1 93 93 ASN H H 1 8.486 0.02 . 1 . . . . 92 ASN H . 16360 1 1158 . 1 1 93 93 ASN HA H 1 4.754 0.02 . 1 . . . . 92 ASN HA . 16360 1 1159 . 1 1 93 93 ASN HB2 H 1 2.846 0.02 . 2 . . . . 92 ASN HB2 . 16360 1 1160 . 1 1 93 93 ASN HB3 H 1 2.699 0.02 . 2 . . . . 92 ASN HB3 . 16360 1 1161 . 1 1 93 93 ASN HD21 H 1 7.477 0.02 . 2 . . . . 92 ASN HD21 . 16360 1 1162 . 1 1 93 93 ASN HD22 H 1 6.838 0.02 . 2 . . . . 92 ASN HD22 . 16360 1 1163 . 1 1 93 93 ASN C C 13 174.286 0.30 . 1 . . . . 92 ASN C . 16360 1 1164 . 1 1 93 93 ASN CA C 13 53.415 0.30 . 1 . . . . 92 ASN CA . 16360 1 1165 . 1 1 93 93 ASN CB C 13 39.110 0.30 . 1 . . . . 92 ASN CB . 16360 1 1166 . 1 1 93 93 ASN N N 15 120.454 0.30 . 1 . . . . 92 ASN N . 16360 1 1167 . 1 1 93 93 ASN ND2 N 15 112.513 0.30 . 1 . . . . 92 ASN ND2 . 16360 1 1168 . 1 1 94 94 SER H H 1 7.844 0.02 . 1 . . . . 93 SER H . 16360 1 1169 . 1 1 94 94 SER HA H 1 4.249 0.02 . 1 . . . . 93 SER HA . 16360 1 1170 . 1 1 94 94 SER HB2 H 1 3.850 0.02 . 2 . . . . 93 SER HB2 . 16360 1 1171 . 1 1 94 94 SER HB3 H 1 3.837 0.02 . 2 . . . . 93 SER HB3 . 16360 1 1172 . 1 1 94 94 SER C C 13 178.669 0.30 . 1 . . . . 93 SER C . 16360 1 1173 . 1 1 94 94 SER CA C 13 60.130 0.30 . 1 . . . . 93 SER CA . 16360 1 1174 . 1 1 94 94 SER CB C 13 64.949 0.30 . 1 . . . . 93 SER CB . 16360 1 1175 . 1 1 94 94 SER N N 15 121.522 0.30 . 1 . . . . 93 SER N . 16360 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 194 16360 1 1 215 16360 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 16360 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16360 2 2 '3D HNCO' . . . 16360 2 3 '3D HNCA' . . . 16360 2 4 '3D HN(CO)CA' . . . 16360 2 5 '3D (HCA)CO(CA)NH' . . . 16360 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLU H H 1 9.160 0.004 . 1 . . . . 3 GLU H . 16360 2 2 . 1 1 4 4 GLU N N 15 123.126 0.006 . 1 . . . . 3 GLU N . 16360 2 3 . 1 1 6 6 GLU H H 1 7.825 0.000 . 1 . . . . 5 GLU H . 16360 2 4 . 1 1 6 6 GLU N N 15 118.633 0.000 . 1 . . . . 5 GLU N . 16360 2 5 . 1 1 42 42 LEU C C 13 177.695 0.000 . 1 . . . . 41 LEU C . 16360 2 6 . 1 1 42 42 LEU CA C 13 53.332 0.000 . 1 . . . . 41 LEU CA . 16360 2 7 . 1 1 43 43 SER H H 1 6.927 0.000 . 1 . . . . 42 SER H . 16360 2 8 . 1 1 43 43 SER C C 13 176.493 0.000 . 1 . . . . 42 SER C . 16360 2 9 . 1 1 43 43 SER CA C 13 61.985 0.010 . 1 . . . . 42 SER CA . 16360 2 10 . 1 1 43 43 SER CB C 13 63.144 0.000 . 1 . . . . 42 SER CB . 16360 2 11 . 1 1 43 43 SER N N 15 112.961 0.000 . 1 . . . . 42 SER N . 16360 2 12 . 1 1 44 44 GLY H H 1 9.311 0.001 . 1 . . . . 43 GLY H . 16360 2 13 . 1 1 44 44 GLY CA C 13 46.904 0.019 . 1 . . . . 43 GLY CA . 16360 2 14 . 1 1 44 44 GLY N N 15 114.523 0.012 . 1 . . . . 43 GLY N . 16360 2 15 . 1 1 54 54 ALA H H 1 7.555 0.000 . 1 . . . . 53 ALA H . 16360 2 16 . 1 1 54 54 ALA N N 15 122.500 0.000 . 1 . . . . 53 ALA N . 16360 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16360 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 400 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 2.00E+05 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 13 '2D 1H-15N HSQC based NOE' . . . 16360 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 3 2 3 3 GLU H H 1 . 3 2 3 3 GLU N N 15 0.9142 0.0813 . . . 3 GLU H . 3 GLU N 16360 1 2 . 3 2 4 4 LEU H H 1 . 3 2 4 4 LEU N N 15 0.878 0.0347 . . . 4 LEU H . 4 LEU N 16360 1 3 . 3 2 5 5 GLU H H 1 . 3 2 5 5 GLU N N 15 0.7787 0.0341 . . . 5 GLU H . 5 GLU N 16360 1 4 . 3 2 6 6 THR H H 1 . 3 2 6 6 THR N N 15 0.7557 0.035 . . . 6 THR H . 6 THR N 16360 1 5 . 3 2 7 7 ALA H H 1 . 3 2 7 7 ALA N N 15 0.8204 0.0265 . . . 7 ALA H . 7 ALA N 16360 1 6 . 3 2 8 8 MET H H 1 . 3 2 8 8 MET N N 15 0.7781 0.0282 . . . 8 MET H . 8 MET N 16360 1 7 . 3 2 12 12 ILE H H 1 . 3 2 12 12 ILE N N 15 0.8518 0.0374 . . . 12 ILE H . 12 ILE N 16360 1 8 . 3 2 15 15 PHE H H 1 . 3 2 15 15 PHE N N 15 0.8091 0.0259 . . . 15 PHE H . 15 PHE N 16360 1 9 . 3 2 16 16 HIS H H 1 . 3 2 16 16 HIS N N 15 0.8018 0.0321 . . . 16 HIS H . 16 HIS N 16360 1 10 . 3 2 17 17 ALA H H 1 . 3 2 17 17 ALA N N 15 0.7321 0.0192 . . . 17 ALA H . 17 ALA N 16360 1 11 . 3 2 19 19 SER H H 1 . 3 2 19 19 SER N N 15 1.0303 0.0809 . . . 19 SER H . 19 SER N 16360 1 12 . 3 2 20 20 GLY H H 1 . 3 2 20 20 GLY N N 15 0.7466 0.0273 . . . 20 GLY H . 20 GLY N 16360 1 13 . 3 2 22 22 GLU H H 1 . 3 2 22 22 GLU N N 15 0.7211 0.0328 . . . 22 GLU H . 22 GLU N 16360 1 14 . 3 2 23 23 GLY H H 1 . 3 2 23 23 GLY N N 15 0.5871 0.0308 . . . 23 GLY H . 23 GLY N 16360 1 15 . 3 2 25 25 LYS H H 1 . 3 2 25 25 LYS N N 15 0.7103 0.0366 . . . 25 LYS H . 25 LYS N 16360 1 16 . 3 2 26 26 TYR H H 1 . 3 2 26 26 TYR N N 15 0.7618 0.0274 . . . 26 TYR H . 26 TYR N 16360 1 17 . 3 2 27 27 LYS H H 1 . 3 2 27 27 LYS N N 15 0.7302 0.0192 . . . 27 LYS H . 27 LYS N 16360 1 18 . 3 2 28 28 LEU H H 1 . 3 2 28 28 LEU N N 15 0.7293 0.0292 . . . 28 LEU H . 28 LEU N 16360 1 19 . 3 2 29 29 SER H H 1 . 3 2 29 29 SER N N 15 0.6303 0.0226 . . . 29 SER H . 29 SER N 16360 1 20 . 3 2 30 30 LYS H H 1 . 3 2 30 30 LYS N N 15 0.7728 0.0325 . . . 30 LYS H . 30 LYS N 16360 1 21 . 3 2 31 31 LYS H H 1 . 3 2 31 31 LYS N N 15 0.791 0.0186 . . . 31 LYS H . 31 LYS N 16360 1 22 . 3 2 34 34 LYS H H 1 . 3 2 34 34 LYS N N 15 0.7391 0.0208 . . . 34 LYS H . 34 LYS N 16360 1 23 . 3 2 35 35 GLU H H 1 . 3 2 35 35 GLU N N 15 0.812 0.0227 . . . 35 GLU H . 35 GLU N 16360 1 24 . 3 2 36 36 LEU H H 1 . 3 2 36 36 LEU N N 15 0.7841 0.0218 . . . 36 LEU H . 36 LEU N 16360 1 25 . 3 2 37 37 LEU H H 1 . 3 2 37 37 LEU N N 15 0.7348 0.0247 . . . 37 LEU H . 37 LEU N 16360 1 26 . 3 2 38 38 GLN H H 1 . 3 2 38 38 GLN N N 15 0.765 0.0234 . . . 38 GLN H . 38 GLN N 16360 1 27 . 3 2 39 39 THR H H 1 . 3 2 39 39 THR N N 15 0.8107 0.0231 . . . 39 THR H . 39 THR N 16360 1 28 . 3 2 41 41 LEU H H 1 . 3 2 41 41 LEU N N 15 0.739 0.0263 . . . 41 LEU H . 41 LEU N 16360 1 29 . 3 2 42 42 SER H H 1 . 3 2 42 42 SER N N 15 0.6997 0.0189 . . . 42 SER H . 42 SER N 16360 1 30 . 3 2 43 43 GLY H H 1 . 3 2 43 43 GLY N N 15 0.8126 0.052 . . . 43 GLY H . 43 GLY N 16360 1 31 . 3 2 45 45 LEU H H 1 . 3 2 45 45 LEU N N 15 0.762 0.0331 . . . 45 LEU H . 45 LEU N 16360 1 32 . 3 2 46 46 ASP H H 1 . 3 2 46 46 ASP N N 15 0.7653 0.0176 . . . 46 ASP H . 46 ASP N 16360 1 33 . 3 2 47 47 ALA H H 1 . 3 2 47 47 ALA N N 15 0.7439 0.0194 . . . 47 ALA H . 47 ALA N 16360 1 34 . 3 2 48 48 GLN H H 1 . 3 2 48 48 GLN N N 15 0.6011 0.0149 . . . 48 GLN H . 48 GLN N 16360 1 35 . 3 2 51 51 VAL H H 1 . 3 2 51 51 VAL N N 15 0.7712 0.018 . . . 51 VAL H . 51 VAL N 16360 1 36 . 3 2 52 52 ASP H H 1 . 3 2 52 52 ASP N N 15 0.7632 0.0157 . . . 52 ASP H . 52 ASP N 16360 1 37 . 3 2 53 53 ALA H H 1 . 3 2 53 53 ALA N N 15 0.6933 0.0159 . . . 53 ALA H . 53 ALA N 16360 1 38 . 3 2 54 54 VAL H H 1 . 3 2 54 54 VAL N N 15 0.7027 0.0195 . . . 54 VAL H . 54 VAL N 16360 1 39 . 3 2 55 55 ASP H H 1 . 3 2 55 55 ASP N N 15 0.7293 0.017 . . . 55 ASP H . 55 ASP N 16360 1 40 . 3 2 56 56 LYS H H 1 . 3 2 56 56 LYS N N 15 0.6827 0.0153 . . . 56 LYS H . 56 LYS N 16360 1 41 . 3 2 58 58 MET H H 1 . 3 2 58 58 MET N N 15 0.7928 0.0241 . . . 58 MET H . 58 MET N 16360 1 42 . 3 2 59 59 LYS H H 1 . 3 2 59 59 LYS N N 15 0.7427 0.0171 . . . 59 LYS H . 59 LYS N 16360 1 43 . 3 2 60 60 GLU H H 1 . 3 2 60 60 GLU N N 15 0.7054 0.0163 . . . 60 GLU H . 60 GLU N 16360 1 44 . 3 2 61 61 LEU H H 1 . 3 2 61 61 LEU N N 15 0.7495 0.0235 . . . 61 LEU H . 61 LEU N 16360 1 45 . 3 2 62 62 ASP H H 1 . 3 2 62 62 ASP N N 15 0.7341 0.019 . . . 62 ASP H . 62 ASP N 16360 1 46 . 3 2 63 63 GLU H H 1 . 3 2 63 63 GLU N N 15 0.6883 0.0167 . . . 63 GLU H . 63 GLU N 16360 1 47 . 3 2 64 64 ASN H H 1 . 3 2 64 64 ASN N N 15 0.7849 0.0237 . . . 64 ASN H . 64 ASN N 16360 1 48 . 3 2 65 65 GLY H H 1 . 3 2 65 65 GLY N N 15 0.7529 0.0219 . . . 65 GLY H . 65 GLY N 16360 1 49 . 3 2 66 66 ASP H H 1 . 3 2 66 66 ASP N N 15 0.7067 0.0201 . . . 66 ASP H . 66 ASP N 16360 1 50 . 3 2 67 67 GLY H H 1 . 3 2 67 67 GLY N N 15 0.7066 0.0201 . . . 67 GLY H . 67 GLY N 16360 1 51 . 3 2 68 68 GLU H H 1 . 3 2 68 68 GLU N N 15 0.6585 0.0197 . . . 68 GLU H . 68 GLU N 16360 1 52 . 3 2 69 69 VAL H H 1 . 3 2 69 69 VAL N N 15 0.7779 0.041 . . . 69 VAL H . 69 VAL N 16360 1 53 . 3 2 70 70 ASP H H 1 . 3 2 70 70 ASP N N 15 0.7586 0.0307 . . . 70 ASP H . 70 ASP N 16360 1 54 . 3 2 71 71 PHE H H 1 . 3 2 71 71 PHE N N 15 0.8419 0.0394 . . . 71 PHE H . 71 PHE N 16360 1 55 . 3 2 72 72 GLN H H 1 . 3 2 72 72 GLN N N 15 0.7342 0.0194 . . . 72 GLN H . 72 GLN N 16360 1 56 . 3 2 73 73 GLU H H 1 . 3 2 73 73 GLU N N 15 0.736 0.0207 . . . 73 GLU H . 73 GLU N 16360 1 57 . 3 2 74 74 TYR H H 1 . 3 2 74 74 TYR N N 15 0.7832 0.0286 . . . 74 TYR H . 74 TYR N 16360 1 58 . 3 2 75 75 VAL H H 1 . 3 2 75 75 VAL N N 15 0.7355 0.0207 . . . 75 VAL H . 75 VAL N 16360 1 59 . 3 2 78 78 VAL H H 1 . 3 2 78 78 VAL N N 15 0.8082 0.0221 . . . 78 VAL H . 78 VAL N 16360 1 60 . 3 2 79 79 ALA H H 1 . 3 2 79 79 ALA N N 15 0.8287 0.025 . . . 79 ALA H . 79 ALA N 16360 1 61 . 3 2 81 81 LEU H H 1 . 3 2 81 81 LEU N N 15 0.8463 0.031 . . . 81 LEU H . 81 LEU N 16360 1 62 . 3 2 82 82 THR H H 1 . 3 2 82 82 THR N N 15 0.775 0.0273 . . . 82 THR H . 82 THR N 16360 1 63 . 3 2 84 84 ALA H H 1 . 3 2 84 84 ALA N N 15 0.7935 0.022 . . . 84 ALA H . 84 ALA N 16360 1 64 . 3 2 85 85 CYS H H 1 . 3 2 85 85 CYS N N 15 0.8374 0.0288 . . . 85 CYS H . 85 CYS N 16360 1 65 . 3 2 90 90 TRP H H 1 . 3 2 90 90 TRP N N 15 0.785 0.0249 . . . 90 TRP H . 90 TRP N 16360 1 stop_ save_ save_heteronuclear_noe_list_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2 _Heteronucl_NOE_list.Entry_ID 16360 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 2.00E+05 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 13 '2D 1H-15N HSQC based NOE' . . . 16360 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 3 2 2 2 SER H H 1 . 3 2 2 2 SER N N 15 0.3646 0.0559 . . . 2 SER H . 2 SER N 16360 2 2 . 3 2 3 3 GLU H H 1 . 3 2 3 3 GLU N N 15 0.5801 0.0801 . . . 3 GLU H . 3 GLU N 16360 2 3 . 3 2 4 4 LEU H H 1 . 3 2 4 4 LEU N N 15 0.7442 0.0443 . . . 4 LEU H . 4 LEU N 16360 2 4 . 3 2 5 5 GLU H H 1 . 3 2 5 5 GLU N N 15 0.8154 0.0522 . . . 5 GLU H . 5 GLU N 16360 2 5 . 3 2 6 6 THR H H 1 . 3 2 6 6 THR N N 15 0.7565 0.0480 . . . 6 THR H . 6 THR N 16360 2 6 . 3 2 7 7 ALA H H 1 . 3 2 7 7 ALA N N 15 0.7860 0.0440 . . . 7 ALA H . 7 ALA N 16360 2 7 . 3 2 8 8 MET H H 1 . 3 2 8 8 MET N N 15 0.7944 0.0486 . . . 8 MET H . 8 MET N 16360 2 8 . 3 2 10 10 THR H H 1 . 3 2 10 10 THR N N 15 0.8112 0.0469 . . . 10 THR H . 10 THR N 16360 2 9 . 3 2 12 12 ILE H H 1 . 3 2 12 12 ILE N N 15 0.7548 0.0578 . . . 12 ILE H . 12 ILE N 16360 2 10 . 3 2 13 13 ASN H H 1 . 3 2 13 13 ASN N N 15 0.7884 0.0325 . . . 13 ASN H . 13 ASN N 16360 2 11 . 3 2 14 14 VAL H H 1 . 3 2 14 14 VAL N N 15 0.7634 0.0284 . . . 14 VAL H . 14 VAL N 16360 2 12 . 3 2 15 15 PHE H H 1 . 3 2 15 15 PHE N N 15 0.7938 0.0403 . . . 15 PHE H . 15 PHE N 16360 2 13 . 3 2 16 16 HIS H H 1 . 3 2 16 16 HIS N N 15 0.7463 0.0345 . . . 16 HIS H . 16 HIS N 16360 2 14 . 3 2 17 17 ALA H H 1 . 3 2 17 17 ALA N N 15 0.7490 0.0341 . . . 17 ALA H . 17 ALA N 16360 2 15 . 3 2 18 18 HIS H H 1 . 3 2 18 18 HIS N N 15 0.7460 0.0299 . . . 18 HIS H . 18 HIS N 16360 2 16 . 3 2 19 19 SER H H 1 . 3 2 19 19 SER N N 15 0.5441 0.0771 . . . 19 SER H . 19 SER N 16360 2 17 . 3 2 20 20 GLY H H 1 . 3 2 20 20 GLY N N 15 0.7681 0.0311 . . . 20 GLY H . 20 GLY N 16360 2 18 . 3 2 22 22 GLU H H 1 . 3 2 22 22 GLU N N 15 0.6464 0.0586 . . . 22 GLU H . 22 GLU N 16360 2 19 . 3 2 23 23 GLY H H 1 . 3 2 23 23 GLY N N 15 0.6561 0.0467 . . . 23 GLY H . 23 GLY N 16360 2 20 . 3 2 24 24 ASP H H 1 . 3 2 24 24 ASP N N 15 0.7156 0.0251 . . . 24 ASP H . 24 ASP N 16360 2 21 . 3 2 25 25 LYS H H 1 . 3 2 25 25 LYS N N 15 0.7071 0.0571 . . . 25 LYS H . 25 LYS N 16360 2 22 . 3 2 26 26 TYR H H 1 . 3 2 26 26 TYR N N 15 0.7278 0.0417 . . . 26 TYR H . 26 TYR N 16360 2 23 . 3 2 27 27 LYS H H 1 . 3 2 27 27 LYS N N 15 0.7483 0.0357 . . . 27 LYS H . 27 LYS N 16360 2 24 . 3 2 28 28 LEU H H 1 . 3 2 28 28 LEU N N 15 0.7843 0.0583 . . . 28 LEU H . 28 LEU N 16360 2 25 . 3 2 29 29 SER H H 1 . 3 2 29 29 SER N N 15 0.6991 0.0375 . . . 29 SER H . 29 SER N 16360 2 26 . 3 2 30 30 LYS H H 1 . 3 2 30 30 LYS N N 15 0.7800 0.0505 . . . 30 LYS H . 30 LYS N 16360 2 27 . 3 2 31 31 LYS H H 1 . 3 2 31 31 LYS N N 15 0.7822 0.0328 . . . 31 LYS H . 31 LYS N 16360 2 28 . 3 2 33 33 LEU H H 1 . 3 2 33 33 LEU N N 15 0.7871 0.0295 . . . 33 LEU H . 33 LEU N 16360 2 29 . 3 2 34 34 LYS H H 1 . 3 2 34 34 LYS N N 15 0.7441 0.0319 . . . 34 LYS H . 34 LYS N 16360 2 30 . 3 2 35 35 GLU H H 1 . 3 2 35 35 GLU N N 15 0.8159 0.0388 . . . 35 GLU H . 35 GLU N 16360 2 31 . 3 2 36 36 LEU H H 1 . 3 2 36 36 LEU N N 15 0.7534 0.0255 . . . 36 LEU H . 36 LEU N 16360 2 32 . 3 2 37 37 LEU H H 1 . 3 2 37 37 LEU N N 15 0.7931 0.0464 . . . 37 LEU H . 37 LEU N 16360 2 33 . 3 2 38 38 GLN H H 1 . 3 2 38 38 GLN N N 15 0.7646 0.0438 . . . 38 GLN H . 38 GLN N 16360 2 34 . 3 2 39 39 THR H H 1 . 3 2 39 39 THR N N 15 0.7629 0.0374 . . . 39 THR H . 39 THR N 16360 2 35 . 3 2 40 40 GLU H H 1 . 3 2 40 40 GLU N N 15 0.8651 0.0475 . . . 40 GLU H . 40 GLU N 16360 2 36 . 3 2 41 41 LEU H H 1 . 3 2 41 41 LEU N N 15 0.7247 0.0477 . . . 41 LEU H . 41 LEU N 16360 2 37 . 3 2 42 42 SER H H 1 . 3 2 42 42 SER N N 15 0.7046 0.0374 . . . 42 SER H . 42 SER N 16360 2 38 . 3 2 43 43 GLY H H 1 . 3 2 43 43 GLY N N 15 0.7743 0.0708 . . . 43 GLY H . 43 GLY N 16360 2 39 . 3 2 45 45 LEU H H 1 . 3 2 45 45 LEU N N 15 0.7645 0.0531 . . . 45 LEU H . 45 LEU N 16360 2 40 . 3 2 46 46 ASP H H 1 . 3 2 46 46 ASP N N 15 0.7305 0.0309 . . . 46 ASP H . 46 ASP N 16360 2 41 . 3 2 47 47 ALA H H 1 . 3 2 47 47 ALA N N 15 0.7093 0.0314 . . . 47 ALA H . 47 ALA N 16360 2 42 . 3 2 48 48 GLN H H 1 . 3 2 48 48 GLN N N 15 0.6566 0.0246 . . . 48 GLN H . 48 GLN N 16360 2 43 . 3 2 50 50 ASP H H 1 . 3 2 50 50 ASP N N 15 0.7577 0.0272 . . . 50 ASP H . 50 ASP N 16360 2 44 . 3 2 51 51 VAL H H 1 . 3 2 51 51 VAL N N 15 0.7628 0.0297 . . . 51 VAL H . 51 VAL N 16360 2 45 . 3 2 52 52 ASP H H 1 . 3 2 52 52 ASP N N 15 0.7355 0.0286 . . . 52 ASP H . 52 ASP N 16360 2 46 . 3 2 53 53 ALA H H 1 . 3 2 53 53 ALA N N 15 0.7902 0.0272 . . . 53 ALA H . 53 ALA N 16360 2 47 . 3 2 54 54 VAL H H 1 . 3 2 54 54 VAL N N 15 0.7520 0.0355 . . . 54 VAL H . 54 VAL N 16360 2 48 . 3 2 55 55 ASP H H 1 . 3 2 55 55 ASP N N 15 0.7335 0.0290 . . . 55 ASP H . 55 ASP N 16360 2 49 . 3 2 56 56 LYS H H 1 . 3 2 56 56 LYS N N 15 0.7759 0.0299 . . . 56 LYS H . 56 LYS N 16360 2 50 . 3 2 58 58 MET H H 1 . 3 2 58 58 MET N N 15 0.7884 0.0389 . . . 58 MET H . 58 MET N 16360 2 51 . 3 2 59 59 LYS H H 1 . 3 2 59 59 LYS N N 15 0.7707 0.0302 . . . 59 LYS H . 59 LYS N 16360 2 52 . 3 2 60 60 GLU H H 1 . 3 2 60 60 GLU N N 15 0.7141 0.0257 . . . 60 GLU H . 60 GLU N 16360 2 53 . 3 2 61 61 LEU H H 1 . 3 2 61 61 LEU N N 15 0.7796 0.0382 . . . 61 LEU H . 61 LEU N 16360 2 54 . 3 2 62 62 ASP H H 1 . 3 2 62 62 ASP N N 15 0.7701 0.0226 . . . 62 ASP H . 62 ASP N 16360 2 55 . 3 2 63 63 GLU H H 1 . 3 2 63 63 GLU N N 15 0.6892 0.0270 . . . 63 GLU H . 63 GLU N 16360 2 56 . 3 2 64 64 ASN H H 1 . 3 2 64 64 ASN N N 15 0.6690 0.0349 . . . 64 ASN H . 64 ASN N 16360 2 57 . 3 2 65 65 GLY H H 1 . 3 2 65 65 GLY N N 15 0.7275 0.0343 . . . 65 GLY H . 65 GLY N 16360 2 58 . 3 2 66 66 ASP H H 1 . 3 2 66 66 ASP N N 15 0.7605 0.0321 . . . 66 ASP H . 66 ASP N 16360 2 59 . 3 2 67 67 GLY H H 1 . 3 2 67 67 GLY N N 15 0.6848 0.0287 . . . 67 GLY H . 67 GLY N 16360 2 60 . 3 2 68 68 GLU H H 1 . 3 2 68 68 GLU N N 15 0.6896 0.0324 . . . 68 GLU H . 68 GLU N 16360 2 61 . 3 2 69 69 VAL H H 1 . 3 2 69 69 VAL N N 15 0.7025 0.0533 . . . 69 VAL H . 69 VAL N 16360 2 62 . 3 2 70 70 ASP H H 1 . 3 2 70 70 ASP N N 15 0.7937 0.0375 . . . 70 ASP H . 70 ASP N 16360 2 63 . 3 2 71 71 PHE H H 1 . 3 2 71 71 PHE N N 15 0.7645 0.0568 . . . 71 PHE H . 71 PHE N 16360 2 64 . 3 2 72 72 GLN H H 1 . 3 2 72 72 GLN N N 15 0.7741 0.0350 . . . 72 GLN H . 72 GLN N 16360 2 65 . 3 2 73 73 GLU H H 1 . 3 2 73 73 GLU N N 15 0.7918 0.0392 . . . 73 GLU H . 73 GLU N 16360 2 66 . 3 2 74 74 TYR H H 1 . 3 2 74 74 TYR N N 15 0.8170 0.0479 . . . 74 TYR H . 74 TYR N 16360 2 67 . 3 2 75 75 VAL H H 1 . 3 2 75 75 VAL N N 15 0.8006 0.0271 . . . 75 VAL H . 75 VAL N 16360 2 68 . 3 2 76 76 VAL H H 1 . 3 2 76 76 VAL N N 15 0.7584 0.0227 . . . 76 VAL H . 76 VAL N 16360 2 69 . 3 2 78 78 VAL H H 1 . 3 2 78 78 VAL N N 15 0.7781 0.0333 . . . 78 VAL H . 78 VAL N 16360 2 70 . 3 2 79 79 ALA H H 1 . 3 2 79 79 ALA N N 15 0.7717 0.0349 . . . 79 ALA H . 79 ALA N 16360 2 71 . 3 2 81 81 LEU H H 1 . 3 2 81 81 LEU N N 15 0.7824 0.0467 . . . 81 LEU H . 81 LEU N 16360 2 72 . 3 2 82 82 THR H H 1 . 3 2 82 82 THR N N 15 0.8260 0.0447 . . . 82 THR H . 82 THR N 16360 2 73 . 3 2 84 84 ALA H H 1 . 3 2 84 84 ALA N N 15 0.7730 0.0402 . . . 84 ALA H . 84 ALA N 16360 2 74 . 3 2 85 85 CYS H H 1 . 3 2 85 85 CYS N N 15 0.7409 0.0352 . . . 85 CYS H . 85 CYS N 16360 2 75 . 3 2 86 86 ASN H H 1 . 3 2 86 86 ASN N N 15 0.7729 0.0366 . . . 86 ASN H . 86 ASN N 16360 2 76 . 3 2 89 89 PHE H H 1 . 3 2 89 89 PHE N N 15 0.8114 0.0363 . . . 89 PHE H . 89 PHE N 16360 2 77 . 3 2 90 90 TRP H H 1 . 3 2 90 90 TRP N N 15 0.7612 0.0367 . . . 90 TRP H . 90 TRP N 16360 2 78 . 3 2 93 93 SER H H 1 . 3 2 93 93 SER N N 15 -2.2262 0.0325 . . . 93 SER H . 93 SER N 16360 2 stop_ save_ save_heteronuclear_noe_list_3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_3 _Heteronucl_NOE_list.Entry_ID 16360 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 700 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 5.00E+05 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 13 '2D 1H-15N HSQC based NOE' . . . 16360 3 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 3 2 2 2 SER H H 1 . 3 2 2 2 SER N N 15 0.5876 0.0275 . . . 2 SER H . 2 SER N 16360 3 2 . 3 2 3 3 GLU H H 1 . 3 2 3 3 GLU N N 15 0.7658 0.0382 . . . 3 GLU H . 3 GLU N 16360 3 3 . 3 2 4 4 LEU H H 1 . 3 2 4 4 LEU N N 15 0.7322 0.0165 . . . 4 LEU H . 4 LEU N 16360 3 4 . 3 2 5 5 GLU H H 1 . 3 2 5 5 GLU N N 15 0.7577 0.0197 . . . 5 GLU H . 5 GLU N 16360 3 5 . 3 2 6 6 THR H H 1 . 3 2 6 6 THR N N 15 0.7810 0.0158 . . . 6 THR H . 6 THR N 16360 3 6 . 3 2 7 7 ALA H H 1 . 3 2 7 7 ALA N N 15 0.7483 0.0134 . . . 7 ALA H . 7 ALA N 16360 3 7 . 3 2 8 8 MET H H 1 . 3 2 8 8 MET N N 15 0.8007 0.0128 . . . 8 MET H . 8 MET N 16360 3 8 . 3 2 10 10 THR H H 1 . 3 2 10 10 THR N N 15 0.7994 0.0170 . . . 10 THR H . 10 THR N 16360 3 9 . 3 2 12 12 ILE H H 1 . 3 2 12 12 ILE N N 15 0.7941 0.0135 . . . 12 ILE H . 12 ILE N 16360 3 10 . 3 2 13 13 ASN H H 1 . 3 2 13 13 ASN N N 15 0.8074 0.0129 . . . 13 ASN H . 13 ASN N 16360 3 11 . 3 2 14 14 VAL H H 1 . 3 2 14 14 VAL N N 15 0.7869 0.0097 . . . 14 VAL H . 14 VAL N 16360 3 12 . 3 2 15 15 PHE H H 1 . 3 2 15 15 PHE N N 15 0.7980 0.0112 . . . 15 PHE H . 15 PHE N 16360 3 13 . 3 2 16 16 HIS H H 1 . 3 2 16 16 HIS N N 15 0.7447 0.0133 . . . 16 HIS H . 16 HIS N 16360 3 14 . 3 2 17 17 ALA H H 1 . 3 2 17 17 ALA N N 15 0.7752 0.0094 . . . 17 ALA H . 17 ALA N 16360 3 15 . 3 2 18 18 HIS H H 1 . 3 2 18 18 HIS N N 15 0.7626 0.0110 . . . 18 HIS H . 18 HIS N 16360 3 16 . 3 2 19 19 SER H H 1 . 3 2 19 19 SER N N 15 0.7455 0.0557 . . . 19 SER H . 19 SER N 16360 3 17 . 3 2 20 20 GLY H H 1 . 3 2 20 20 GLY N N 15 0.7247 0.0113 . . . 20 GLY H . 20 GLY N 16360 3 18 . 3 2 22 22 GLU H H 1 . 3 2 22 22 GLU N N 15 0.6082 0.0162 . . . 22 GLU H . 22 GLU N 16360 3 19 . 3 2 23 23 GLY H H 1 . 3 2 23 23 GLY N N 15 0.6244 0.0114 . . . 23 GLY H . 23 GLY N 16360 3 20 . 3 2 24 24 ASP H H 1 . 3 2 24 24 ASP N N 15 0.6940 0.0085 . . . 24 ASP H . 24 ASP N 16360 3 21 . 3 2 25 25 LYS H H 1 . 3 2 25 25 LYS N N 15 0.6905 0.0143 . . . 25 LYS H . 25 LYS N 16360 3 22 . 3 2 26 26 TYR H H 1 . 3 2 26 26 TYR N N 15 0.7225 0.0111 . . . 26 TYR H . 26 TYR N 16360 3 23 . 3 2 27 27 LYS H H 1 . 3 2 27 27 LYS N N 15 0.7268 0.0110 . . . 27 LYS H . 27 LYS N 16360 3 24 . 3 2 28 28 LEU H H 1 . 3 2 28 28 LEU N N 15 0.7515 0.0124 . . . 28 LEU H . 28 LEU N 16360 3 25 . 3 2 29 29 SER H H 1 . 3 2 29 29 SER N N 15 0.6609 0.0098 . . . 29 SER H . 29 SER N 16360 3 26 . 3 2 30 30 LYS H H 1 . 3 2 30 30 LYS N N 15 0.7656 0.0123 . . . 30 LYS H . 30 LYS N 16360 3 27 . 3 2 31 31 LYS H H 1 . 3 2 31 31 LYS N N 15 0.7644 0.0094 . . . 31 LYS H . 31 LYS N 16360 3 28 . 3 2 33 33 LEU H H 1 . 3 2 33 33 LEU N N 15 0.7792 0.0096 . . . 33 LEU H . 33 LEU N 16360 3 29 . 3 2 34 34 LYS H H 1 . 3 2 34 34 LYS N N 15 0.8008 0.0099 . . . 34 LYS H . 34 LYS N 16360 3 30 . 3 2 35 35 GLU H H 1 . 3 2 35 35 GLU N N 15 0.7560 0.0107 . . . 35 GLU H . 35 GLU N 16360 3 31 . 3 2 36 36 LEU H H 1 . 3 2 36 36 LEU N N 15 0.7766 0.0101 . . . 36 LEU H . 36 LEU N 16360 3 32 . 3 2 37 37 LEU H H 1 . 3 2 37 37 LEU N N 15 0.7634 0.0112 . . . 37 LEU H . 37 LEU N 16360 3 33 . 3 2 38 38 GLN H H 1 . 3 2 38 38 GLN N N 15 0.7655 0.0109 . . . 38 GLN H . 38 GLN N 16360 3 34 . 3 2 39 39 THR H H 1 . 3 2 39 39 THR N N 15 0.7357 0.0100 . . . 39 THR H . 39 THR N 16360 3 35 . 3 2 40 40 GLU H H 1 . 3 2 40 40 GLU N N 15 0.7429 0.0154 . . . 40 GLU H . 40 GLU N 16360 3 36 . 3 2 41 41 LEU H H 1 . 3 2 41 41 LEU N N 15 0.7822 0.0145 . . . 41 LEU H . 41 LEU N 16360 3 37 . 3 2 42 42 SER H H 1 . 3 2 42 42 SER N N 15 0.7352 0.0134 . . . 42 SER H . 42 SER N 16360 3 38 . 3 2 43 43 GLY H H 1 . 3 2 43 43 GLY N N 15 0.7679 0.0179 . . . 43 GLY H . 43 GLY N 16360 3 39 . 3 2 44 44 PHE H H 1 . 3 2 44 44 PHE N N 15 0.7271 0.0157 . . . 44 PHE H . 44 PHE N 16360 3 40 . 3 2 45 45 LEU H H 1 . 3 2 45 45 LEU N N 15 0.7777 0.0127 . . . 45 LEU H . 45 LEU N 16360 3 41 . 3 2 46 46 ASP H H 1 . 3 2 46 46 ASP N N 15 0.7242 0.0083 . . . 46 ASP H . 46 ASP N 16360 3 42 . 3 2 47 47 ALA H H 1 . 3 2 47 47 ALA N N 15 0.7117 0.0083 . . . 47 ALA H . 47 ALA N 16360 3 43 . 3 2 48 48 GLN H H 1 . 3 2 48 48 GLN N N 15 0.7139 0.0073 . . . 48 GLN H . 48 GLN N 16360 3 44 . 3 2 50 50 ASP H H 1 . 3 2 50 50 ASP N N 15 0.6820 0.0103 . . . 50 ASP H . 50 ASP N 16360 3 45 . 3 2 51 51 VAL H H 1 . 3 2 51 51 VAL N N 15 0.7375 0.0083 . . . 51 VAL H . 51 VAL N 16360 3 46 . 3 2 52 52 ASP H H 1 . 3 2 52 52 ASP N N 15 0.7840 0.0091 . . . 52 ASP H . 52 ASP N 16360 3 47 . 3 2 53 53 ALA H H 1 . 3 2 53 53 ALA N N 15 0.7828 0.0080 . . . 53 ALA H . 53 ALA N 16360 3 48 . 3 2 54 54 VAL H H 1 . 3 2 54 54 VAL N N 15 0.7653 0.0105 . . . 54 VAL H . 54 VAL N 16360 3 49 . 3 2 55 55 ASP H H 1 . 3 2 55 55 ASP N N 15 0.7764 0.0090 . . . 55 ASP H . 55 ASP N 16360 3 50 . 3 2 56 56 LYS H H 1 . 3 2 56 56 LYS N N 15 0.7544 0.0090 . . . 56 LYS H . 56 LYS N 16360 3 51 . 3 2 58 58 MET H H 1 . 3 2 58 58 MET N N 15 0.7641 0.0110 . . . 58 MET H . 58 MET N 16360 3 52 . 3 2 59 59 LYS H H 1 . 3 2 59 59 LYS N N 15 0.7275 0.0088 . . . 59 LYS H . 59 LYS N 16360 3 53 . 3 2 60 60 GLU H H 1 . 3 2 60 60 GLU N N 15 0.7112 0.0082 . . . 60 GLU H . 60 GLU N 16360 3 54 . 3 2 61 61 LEU H H 1 . 3 2 61 61 LEU N N 15 0.7603 0.0103 . . . 61 LEU H . 61 LEU N 16360 3 55 . 3 2 62 62 ASP H H 1 . 3 2 62 62 ASP N N 15 0.7238 0.0082 . . . 62 ASP H . 62 ASP N 16360 3 56 . 3 2 63 63 GLU H H 1 . 3 2 63 63 GLU N N 15 0.7040 0.0092 . . . 63 GLU H . 63 GLU N 16360 3 57 . 3 2 64 64 ASN H H 1 . 3 2 64 64 ASN N N 15 0.6935 0.0107 . . . 64 ASN H . 64 ASN N 16360 3 58 . 3 2 65 65 GLY H H 1 . 3 2 65 65 GLY N N 15 0.6771 0.0096 . . . 65 GLY H . 65 GLY N 16360 3 59 . 3 2 66 66 ASP H H 1 . 3 2 66 66 ASP N N 15 0.6834 0.0084 . . . 66 ASP H . 66 ASP N 16360 3 60 . 3 2 67 67 GLY H H 1 . 3 2 67 67 GLY N N 15 0.6855 0.0087 . . . 67 GLY H . 67 GLY N 16360 3 61 . 3 2 68 68 GLU H H 1 . 3 2 68 68 GLU N N 15 0.7086 0.0092 . . . 68 GLU H . 68 GLU N 16360 3 62 . 3 2 69 69 VAL H H 1 . 3 2 69 69 VAL N N 15 0.7375 0.0144 . . . 69 VAL H . 69 VAL N 16360 3 63 . 3 2 70 70 ASP H H 1 . 3 2 70 70 ASP N N 15 0.7384 0.0123 . . . 70 ASP H . 70 ASP N 16360 3 64 . 3 2 71 71 PHE H H 1 . 3 2 71 71 PHE N N 15 0.7506 0.0146 . . . 71 PHE H . 71 PHE N 16360 3 65 . 3 2 72 72 GLN H H 1 . 3 2 72 72 GLN N N 15 0.7673 0.0101 . . . 72 GLN H . 72 GLN N 16360 3 66 . 3 2 73 73 GLU H H 1 . 3 2 73 73 GLU N N 15 0.7765 0.0103 . . . 73 GLU H . 73 GLU N 16360 3 67 . 3 2 74 74 TYR H H 1 . 3 2 74 74 TYR N N 15 0.7972 0.0122 . . . 74 TYR H . 74 TYR N 16360 3 68 . 3 2 75 75 VAL H H 1 . 3 2 75 75 VAL N N 15 0.8053 0.0105 . . . 75 VAL H . 75 VAL N 16360 3 69 . 3 2 76 76 VAL H H 1 . 3 2 76 76 VAL N N 15 0.8013 0.0093 . . . 76 VAL H . 76 VAL N 16360 3 70 . 3 2 78 78 VAL H H 1 . 3 2 78 78 VAL N N 15 0.7682 0.0097 . . . 78 VAL H . 78 VAL N 16360 3 71 . 3 2 79 79 ALA H H 1 . 3 2 79 79 ALA N N 15 0.8110 0.0098 . . . 79 ALA H . 79 ALA N 16360 3 72 . 3 2 81 81 LEU H H 1 . 3 2 81 81 LEU N N 15 0.7867 0.0127 . . . 81 LEU H . 81 LEU N 16360 3 73 . 3 2 82 82 THR H H 1 . 3 2 82 82 THR N N 15 0.7900 0.0132 . . . 82 THR H . 82 THR N 16360 3 74 . 3 2 84 84 ALA H H 1 . 3 2 84 84 ALA N N 15 0.7786 0.0117 . . . 84 ALA H . 84 ALA N 16360 3 75 . 3 2 85 85 CYS H H 1 . 3 2 85 85 CYS N N 15 0.7800 0.0115 . . . 85 CYS H . 85 CYS N 16360 3 76 . 3 2 86 86 ASN H H 1 . 3 2 86 86 ASN N N 15 0.7478 0.0154 . . . 86 ASN H . 86 ASN N 16360 3 77 . 3 2 89 89 PHE H H 1 . 3 2 89 89 PHE N N 15 0.7605 0.0117 . . . 89 PHE H . 89 PHE N 16360 3 78 . 3 2 90 90 TRP H H 1 . 3 2 90 90 TRP N N 15 0.7591 0.0105 . . . 90 TRP H . 90 TRP N 16360 3 79 . 3 2 92 92 ASN H H 1 . 3 2 92 92 ASN N N 15 0.2046 0.0213 . . . 92 ASN H . 92 ASN N 16360 3 80 . 3 2 93 93 SER H H 1 . 3 2 93 93 SER N N 15 -0.7869 0.0050 . . . 93 SER H . 93 SER N 16360 3 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16360 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 400 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 11 '2D 1H-15N HSQC (T1)' . . . 16360 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 3 2 3 3 GLU N N 15 0.3664 0.0169 . . 3 GLU N 16360 1 2 . 3 2 5 5 GLU N N 15 0.4055 0.0076 . . 5 GLU N 16360 1 3 . 3 2 6 6 THR N N 15 0.4066 0.0034 . . 6 THR N 16360 1 4 . 3 2 7 7 ALA N N 15 0.4137 0.0045 . . 7 ALA N 16360 1 5 . 3 2 8 8 MET N N 15 0.4190 0.0032 . . 8 MET N 16360 1 6 . 3 2 12 12 ILE N N 15 0.4199 0.0041 . . 12 ILE N 16360 1 7 . 3 2 15 15 PHE N N 15 0.4136 0.0047 . . 15 PHE N 16360 1 8 . 3 2 16 16 HIS N N 15 0.4041 0.0039 . . 16 HIS N 16360 1 9 . 3 2 17 17 ALA N N 15 0.4084 0.0016 . . 17 ALA N 16360 1 10 . 3 2 19 19 SER N N 15 0.4160 0.0096 . . 19 SER N 16360 1 11 . 3 2 20 20 GLY N N 15 0.3973 0.0013 . . 20 GLY N 16360 1 12 . 3 2 22 22 GLU N N 15 0.3841 0.0084 . . 22 GLU N 16360 1 13 . 3 2 23 23 GLY N N 15 0.3790 0.0105 . . 23 GLY N 16360 1 14 . 3 2 25 25 LYS N N 15 0.3812 0.0121 . . 25 LYS N 16360 1 15 . 3 2 26 26 TYR N N 15 0.4011 0.0032 . . 26 TYR N 16360 1 16 . 3 2 27 27 LYS N N 15 0.4152 0.0030 . . 27 LYS N 16360 1 17 . 3 2 29 29 SER N N 15 0.4167 0.0019 . . 29 SER N 16360 1 18 . 3 2 30 30 LYS N N 15 0.4055 0.0049 . . 30 LYS N 16360 1 19 . 3 2 31 31 LYS N N 15 0.4110 0.0029 . . 31 LYS N 16360 1 20 . 3 2 34 34 LYS N N 15 0.4110 0.0039 . . 34 LYS N 16360 1 21 . 3 2 35 35 GLU N N 15 0.4158 0.0028 . . 35 GLU N 16360 1 22 . 3 2 36 36 LEU N N 15 0.4066 0.0031 . . 36 LEU N 16360 1 23 . 3 2 37 37 LEU N N 15 0.3972 0.0038 . . 37 LEU N 16360 1 24 . 3 2 38 38 GLN N N 15 0.4149 0.0036 . . 38 GLN N 16360 1 25 . 3 2 39 39 THR N N 15 0.4143 0.0016 . . 39 THR N 16360 1 26 . 3 2 41 41 LEU N N 15 0.4191 0.0036 . . 41 LEU N 16360 1 27 . 3 2 42 42 SER N N 15 0.4260 0.0031 . . 42 SER N 16360 1 28 . 3 2 43 43 GLY N N 15 0.3982 0.0055 . . 43 GLY N 16360 1 29 . 3 2 45 45 LEU N N 15 0.4125 0.0048 . . 45 LEU N 16360 1 30 . 3 2 46 46 ASP N N 15 0.4184 0.0025 . . 46 ASP N 16360 1 31 . 3 2 47 47 ALA N N 15 0.4447 0.0024 . . 47 ALA N 16360 1 32 . 3 2 48 48 GLN N N 15 0.4364 0.0014 . . 48 GLN N 16360 1 33 . 3 2 51 51 VAL N N 15 0.4598 0.0029 . . 51 VAL N 16360 1 34 . 3 2 52 52 ASP N N 15 0.4289 0.0019 . . 52 ASP N 16360 1 35 . 3 2 53 53 ALA N N 15 0.4312 0.0026 . . 53 ALA N 16360 1 36 . 3 2 54 54 VAL N N 15 0.4328 0.0022 . . 54 VAL N 16360 1 37 . 3 2 55 55 ASP N N 15 0.4306 0.0039 . . 55 ASP N 16360 1 38 . 3 2 56 56 LYS N N 15 0.4284 0.0020 . . 56 LYS N 16360 1 39 . 3 2 58 58 MET N N 15 0.4247 0.0051 . . 58 MET N 16360 1 40 . 3 2 59 59 LYS N N 15 0.4230 0.0023 . . 59 LYS N 16360 1 41 . 3 2 60 60 GLU N N 15 0.4307 0.0014 . . 60 GLU N 16360 1 42 . 3 2 61 61 LEU N N 15 0.4208 0.0024 . . 61 LEU N 16360 1 43 . 3 2 62 62 ASP N N 15 0.4479 0.0016 . . 62 ASP N 16360 1 44 . 3 2 63 63 GLU N N 15 0.4476 0.0017 . . 63 GLU N 16360 1 45 . 3 2 64 64 ASN N N 15 0.3895 0.0080 . . 64 ASN N 16360 1 46 . 3 2 65 65 GLY N N 15 0.3809 0.0083 . . 65 GLY N 16360 1 47 . 3 2 66 66 ASP N N 15 0.3811 0.0047 . . 66 ASP N 16360 1 48 . 3 2 67 67 GLY N N 15 0.4093 0.0041 . . 67 GLY N 16360 1 49 . 3 2 68 68 GLU N N 15 0.4332 0.0034 . . 68 GLU N 16360 1 50 . 3 2 69 69 VAL N N 15 0.4309 0.0027 . . 69 VAL N 16360 1 51 . 3 2 70 70 ASP N N 15 0.4199 0.0053 . . 70 ASP N 16360 1 52 . 3 2 71 71 PHE N N 15 0.4239 0.0053 . . 71 PHE N 16360 1 53 . 3 2 72 72 GLN N N 15 0.4426 0.0045 . . 72 GLN N 16360 1 54 . 3 2 73 73 GLU N N 15 0.4257 0.0027 . . 73 GLU N 16360 1 55 . 3 2 74 74 TYR N N 15 0.4174 0.0036 . . 74 TYR N 16360 1 56 . 3 2 75 75 VAL N N 15 0.4147 0.0029 . . 75 VAL N 16360 1 57 . 3 2 78 78 VAL N N 15 0.4154 0.0017 . . 78 VAL N 16360 1 58 . 3 2 79 79 ALA N N 15 0.4041 0.0019 . . 79 ALA N 16360 1 59 . 3 2 81 81 LEU N N 15 0.4136 0.0028 . . 81 LEU N 16360 1 60 . 3 2 82 82 THR N N 15 0.4143 0.0050 . . 82 THR N 16360 1 61 . 3 2 84 84 ALA N N 15 0.4165 0.0032 . . 84 ALA N 16360 1 62 . 3 2 85 85 CYS N N 15 0.4163 0.0066 . . 85 CYS N 16360 1 63 . 3 2 90 90 TRP N N 15 0.4083 0.0048 . . 90 TRP N 16360 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 16360 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 11 '2D 1H-15N HSQC (T1)' . . . 16360 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 3 2 3 3 GLU N N 15 0.5390 0.0378 . . 3 GLU N 16360 2 2 . 3 2 4 4 LEU N N 15 0.5978 0.0097 . . 4 LEU N 16360 2 3 . 3 2 5 5 GLU N N 15 0.5932 0.0126 . . 5 GLU N 16360 2 4 . 3 2 6 6 THR N N 15 0.6002 0.0080 . . 6 THR N 16360 2 5 . 3 2 7 7 ALA N N 15 0.5784 0.0079 . . 7 ALA N 16360 2 6 . 3 2 8 8 MET N N 15 0.5697 0.0049 . . 8 MET N 16360 2 7 . 3 2 12 12 ILE N N 15 0.5824 0.0148 . . 12 ILE N 16360 2 8 . 3 2 15 15 PHE N N 15 0.5943 0.0114 . . 15 PHE N 16360 2 9 . 3 2 16 16 HIS N N 15 0.5863 0.0074 . . 16 HIS N 16360 2 10 . 3 2 17 17 ALA N N 15 0.5807 0.0051 . . 17 ALA N 16360 2 11 . 3 2 19 19 SER N N 15 0.5857 0.0186 . . 19 SER N 16360 2 12 . 3 2 20 20 GLY N N 15 0.5485 0.0080 . . 20 GLY N 16360 2 13 . 3 2 22 22 GLU N N 15 0.5375 0.0151 . . 22 GLU N 16360 2 14 . 3 2 23 23 GLY N N 15 0.5320 0.0217 . . 23 GLY N 16360 2 15 . 3 2 25 25 LYS N N 15 0.5316 0.0166 . . 25 LYS N 16360 2 16 . 3 2 26 26 TYR N N 15 0.5703 0.0076 . . 26 TYR N 16360 2 17 . 3 2 27 27 LYS N N 15 0.5850 0.0053 . . 27 LYS N 16360 2 18 . 3 2 28 28 LEU N N 15 0.5780 0.0137 . . 28 LEU N 16360 2 19 . 3 2 29 29 SER N N 15 0.5770 0.0056 . . 29 SER N 16360 2 20 . 3 2 30 30 LYS N N 15 0.5646 0.0113 . . 30 LYS N 16360 2 21 . 3 2 31 31 LYS N N 15 0.5751 0.0062 . . 31 LYS N 16360 2 22 . 3 2 34 34 LYS N N 15 0.5667 0.0069 . . 34 LYS N 16360 2 23 . 3 2 35 35 GLU N N 15 0.5638 0.0031 . . 35 GLU N 16360 2 24 . 3 2 36 36 LEU N N 15 0.5610 0.0034 . . 36 LEU N 16360 2 25 . 3 2 37 37 LEU N N 15 0.5408 0.0030 . . 37 LEU N 16360 2 26 . 3 2 38 38 GLN N N 15 0.5791 0.0073 . . 38 GLN N 16360 2 27 . 3 2 39 39 THR N N 15 0.6083 0.0072 . . 39 THR N 16360 2 28 . 3 2 41 41 LEU N N 15 0.5718 0.0091 . . 41 LEU N 16360 2 29 . 3 2 42 42 SER N N 15 0.5925 0.0084 . . 42 SER N 16360 2 30 . 3 2 43 43 GLY N N 15 0.5505 0.0070 . . 43 GLY N 16360 2 31 . 3 2 45 45 LEU N N 15 0.5842 0.0164 . . 45 LEU N 16360 2 32 . 3 2 46 46 ASP N N 15 0.5617 0.0053 . . 46 ASP N 16360 2 33 . 3 2 47 47 ALA N N 15 0.6278 0.0054 . . 47 ALA N 16360 2 34 . 3 2 48 48 GLN N N 15 0.5637 0.0038 . . 48 GLN N 16360 2 35 . 3 2 51 51 VAL N N 15 0.6255 0.0051 . . 51 VAL N 16360 2 36 . 3 2 52 52 ASP N N 15 0.5808 0.0056 . . 52 ASP N 16360 2 37 . 3 2 53 53 ALA N N 15 0.5862 0.0041 . . 53 ALA N 16360 2 38 . 3 2 54 54 VAL N N 15 0.5968 0.0069 . . 54 VAL N 16360 2 39 . 3 2 55 55 ASP N N 15 0.5829 0.0033 . . 55 ASP N 16360 2 40 . 3 2 56 56 LYS N N 15 0.5847 0.0030 . . 56 LYS N 16360 2 41 . 3 2 58 58 MET N N 15 0.5970 0.0044 . . 58 MET N 16360 2 42 . 3 2 59 59 LYS N N 15 0.5699 0.0021 . . 59 LYS N 16360 2 43 . 3 2 60 60 GLU N N 15 0.5805 0.0034 . . 60 GLU N 16360 2 44 . 3 2 61 61 LEU N N 15 0.5701 0.0066 . . 61 LEU N 16360 2 45 . 3 2 62 62 ASP N N 15 0.6198 0.0036 . . 62 ASP N 16360 2 46 . 3 2 63 63 GLU N N 15 0.6147 0.0053 . . 63 GLU N 16360 2 47 . 3 2 64 64 ASN N N 15 0.5525 0.0099 . . 64 ASN N 16360 2 48 . 3 2 65 65 GLY N N 15 0.5438 0.0058 . . 65 GLY N 16360 2 49 . 3 2 66 66 ASP N N 15 0.5274 0.0080 . . 66 ASP N 16360 2 50 . 3 2 67 67 GLY N N 15 0.5507 0.0054 . . 67 GLY N 16360 2 51 . 3 2 68 68 GLU N N 15 0.5931 0.0064 . . 68 GLU N 16360 2 52 . 3 2 69 69 VAL N N 15 0.5786 0.0122 . . 69 VAL N 16360 2 53 . 3 2 70 70 ASP N N 15 0.5981 0.0062 . . 70 ASP N 16360 2 54 . 3 2 71 71 PHE N N 15 0.5746 0.0084 . . 71 PHE N 16360 2 55 . 3 2 72 72 GLN N N 15 0.5901 0.0061 . . 72 GLN N 16360 2 56 . 3 2 73 73 GLU N N 15 0.5911 0.0057 . . 73 GLU N 16360 2 57 . 3 2 74 74 TYR N N 15 0.5725 0.0047 . . 74 TYR N 16360 2 58 . 3 2 75 75 VAL N N 15 0.5661 0.0044 . . 75 VAL N 16360 2 59 . 3 2 78 78 VAL N N 15 0.5764 0.0088 . . 78 VAL N 16360 2 60 . 3 2 79 79 ALA N N 15 0.5481 0.0061 . . 79 ALA N 16360 2 61 . 3 2 81 81 LEU N N 15 0.5725 0.0091 . . 81 LEU N 16360 2 62 . 3 2 82 82 THR N N 15 0.5833 0.0070 . . 82 THR N 16360 2 63 . 3 2 84 84 ALA N N 15 0.5655 0.0084 . . 84 ALA N 16360 2 64 . 3 2 85 85 CYS N N 15 0.5808 0.0109 . . 85 CYS N 16360 2 65 . 3 2 90 90 TRP N N 15 0.5740 0.0098 . . 90 TRP N 16360 2 stop_ save_ save_heteronuclear_T1_list_3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_3 _Heteronucl_T1_list.Entry_ID 16360 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 11 '2D 1H-15N HSQC (T1)' . . . 16360 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 3 2 2 2 SER N N 15 0.6560 0.0307 . . 2 SER N 16360 3 2 . 3 2 3 3 GLU N N 15 0.6270 0.0543 . . 3 GLU N 16360 3 3 . 3 2 4 4 LEU N N 15 0.8097 0.0212 . . 4 LEU N 16360 3 4 . 3 2 5 5 GLU N N 15 0.7766 0.0240 . . 5 GLU N 16360 3 5 . 3 2 6 6 THR N N 15 0.7572 0.0189 . . 6 THR N 16360 3 6 . 3 2 7 7 ALA N N 15 0.7971 0.0155 . . 7 ALA N 16360 3 7 . 3 2 8 8 MET N N 15 0.8609 0.0203 . . 8 MET N 16360 3 8 . 3 2 12 12 ILE N N 15 0.8388 0.0215 . . 12 ILE N 16360 3 9 . 3 2 14 14 VAL N N 15 0.8193 0.0181 . . 14 VAL N 16360 3 10 . 3 2 15 15 PHE N N 15 0.8056 0.0140 . . 15 PHE N 16360 3 11 . 3 2 16 16 HIS N N 15 0.7679 0.0185 . . 16 HIS N 16360 3 12 . 3 2 17 17 ALA N N 15 0.7866 0.0116 . . 17 ALA N 16360 3 13 . 3 2 18 18 HIS N N 15 0.8444 0.0096 . . 18 HIS N 16360 3 14 . 3 2 20 20 GLY N N 15 0.7178 0.0196 . . 20 GLY N 16360 3 15 . 3 2 22 22 GLU N N 15 0.6332 0.0380 . . 22 GLU N 16360 3 16 . 3 2 23 23 GLY N N 15 0.5622 0.0401 . . 23 GLY N 16360 3 17 . 3 2 25 25 LYS N N 15 0.6130 0.0358 . . 25 LYS N 16360 3 18 . 3 2 26 26 TYR N N 15 0.7588 0.0134 . . 26 TYR N 16360 3 19 . 3 2 27 27 LYS N N 15 0.8042 0.0147 . . 27 LYS N 16360 3 20 . 3 2 28 28 LEU N N 15 0.8525 0.0122 . . 28 LEU N 16360 3 21 . 3 2 29 29 SER N N 15 0.7722 0.0163 . . 29 SER N 16360 3 22 . 3 2 30 30 LYS N N 15 0.7836 0.0164 . . 30 LYS N 16360 3 23 . 3 2 31 31 LYS N N 15 0.8032 0.0106 . . 31 LYS N 16360 3 24 . 3 2 33 33 LEU N N 15 0.8021 0.0156 . . 33 LEU N 16360 3 25 . 3 2 34 34 LYS N N 15 0.8282 0.0131 . . 34 LYS N 16360 3 26 . 3 2 35 35 GLU N N 15 0.8391 0.0115 . . 35 GLU N 16360 3 27 . 3 2 36 36 LEU N N 15 0.8076 0.0125 . . 36 LEU N 16360 3 28 . 3 2 37 37 LEU N N 15 0.8137 0.0081 . . 37 LEU N 16360 3 29 . 3 2 38 38 GLN N N 15 0.8495 0.0118 . . 38 GLN N 16360 3 30 . 3 2 39 39 THR N N 15 0.8197 0.0160 . . 39 THR N 16360 3 31 . 3 2 41 41 LEU N N 15 0.8377 0.0157 . . 41 LEU N 16360 3 32 . 3 2 42 42 SER N N 15 0.8418 0.0240 . . 42 SER N 16360 3 33 . 3 2 43 43 GLY N N 15 0.7373 0.0264 . . 43 GLY N 16360 3 34 . 3 2 45 45 LEU N N 15 0.8391 0.0114 . . 45 LEU N 16360 3 35 . 3 2 46 46 ASP N N 15 0.7948 0.0071 . . 46 ASP N 16360 3 36 . 3 2 47 47 ALA N N 15 0.8684 0.0100 . . 47 ALA N 16360 3 37 . 3 2 48 48 GLN N N 15 0.7375 0.0079 . . 48 GLN N 16360 3 38 . 3 2 51 51 VAL N N 15 0.9496 0.0041 . . 51 VAL N 16360 3 39 . 3 2 52 52 ASP N N 15 0.8315 0.0041 . . 52 ASP N 16360 3 40 . 3 2 53 53 ALA N N 15 0.8846 0.0025 . . 53 ALA N 16360 3 41 . 3 2 54 54 VAL N N 15 0.8986 0.0112 . . 54 VAL N 16360 3 42 . 3 2 55 55 ASP N N 15 0.8792 0.0072 . . 55 ASP N 16360 3 43 . 3 2 56 56 LYS N N 15 0.8870 0.0075 . . 56 LYS N 16360 3 44 . 3 2 58 58 MET N N 15 0.8532 0.0066 . . 58 MET N 16360 3 45 . 3 2 59 59 LYS N N 15 0.8741 0.0099 . . 59 LYS N 16360 3 46 . 3 2 60 60 GLU N N 15 0.8773 0.0066 . . 60 GLU N 16360 3 47 . 3 2 61 61 LEU N N 15 0.8448 0.0081 . . 61 LEU N 16360 3 48 . 3 2 62 62 ASP N N 15 0.9059 0.0118 . . 62 ASP N 16360 3 49 . 3 2 63 63 GLU N N 15 0.8583 0.0121 . . 63 GLU N 16360 3 50 . 3 2 64 64 ASN N N 15 0.6416 0.0288 . . 64 ASN N 16360 3 51 . 3 2 65 65 GLY N N 15 0.6413 0.0280 . . 65 GLY N 16360 3 52 . 3 2 66 66 ASP N N 15 0.6393 0.0210 . . 66 ASP N 16360 3 53 . 3 2 67 67 GLY N N 15 0.7011 0.0137 . . 67 GLY N 16360 3 54 . 3 2 68 68 GLU N N 15 0.7465 0.0184 . . 68 GLU N 16360 3 55 . 3 2 69 69 VAL N N 15 0.8465 0.0159 . . 69 VAL N 16360 3 56 . 3 2 70 70 ASP N N 15 0.8559 0.0117 . . 70 ASP N 16360 3 57 . 3 2 71 71 PHE N N 15 0.8290 0.0136 . . 71 PHE N 16360 3 58 . 3 2 72 72 GLN N N 15 0.8789 0.0109 . . 72 GLN N 16360 3 59 . 3 2 73 73 GLU N N 15 0.8624 0.0115 . . 73 GLU N 16360 3 60 . 3 2 74 74 TYR N N 15 0.8413 0.0110 . . 74 TYR N 16360 3 61 . 3 2 75 75 VAL N N 15 0.8276 0.0082 . . 75 VAL N 16360 3 62 . 3 2 78 78 VAL N N 15 0.8606 0.0119 . . 78 VAL N 16360 3 63 . 3 2 79 79 ALA N N 15 0.8164 0.0092 . . 79 ALA N 16360 3 64 . 3 2 81 81 LEU N N 15 0.8612 0.0104 . . 81 LEU N 16360 3 65 . 3 2 82 82 THR N N 15 0.8484 0.0070 . . 82 THR N 16360 3 66 . 3 2 84 84 ALA N N 15 0.8425 0.0133 . . 84 ALA N 16360 3 67 . 3 2 85 85 CYS N N 15 0.8185 0.0264 . . 85 CYS N 16360 3 68 . 3 2 89 89 PHE N N 15 0.7594 0.0129 . . 89 PHE N 16360 3 69 . 3 2 90 90 TRP N N 15 0.7667 0.0148 . . 90 TRP N 16360 3 70 . 3 2 92 92 ASN N N 15 0.6062 0.0512 . . 92 ASN N 16360 3 71 . 3 2 93 93 SER N N 15 0.7814 0.0426 . . 93 SER N 16360 3 stop_ save_ save_heteronuclear_T1_list_4 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_4 _Heteronucl_T1_list.Entry_ID 16360 _Heteronucl_T1_list.ID 4 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 300 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 25 '2D 1H-15N HSQC (T1)' . . . 16360 4 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 3 2 6 6 THR N N 15 0.312 0.007 . . 6 THR N 16360 4 2 . 3 2 7 7 ALA N N 15 0.291 0.007 . . 7 ALA N 16360 4 3 . 3 2 8 8 MET N N 15 0.281 0.006 . . 8 MET N 16360 4 4 . 3 2 12 12 ILE N N 15 0.292 0.011 . . 12 ILE N 16360 4 5 . 3 2 16 16 HIS N N 15 0.312 0.013 . . 16 HIS N 16360 4 6 . 3 2 17 17 ALA N N 15 0.295 0.004 . . 17 ALA N 16360 4 7 . 3 2 20 20 GLY N N 15 0.299 0.008 . . 20 GLY N 16360 4 8 . 3 2 22 22 GLU N N 15 0.329 0.013 . . 22 GLU N 16360 4 9 . 3 2 23 23 GLY N N 15 0.348 0.016 . . 23 GLY N 16360 4 10 . 3 2 25 25 LYS N N 15 0.310 0.012 . . 25 LYS N 16360 4 11 . 3 2 26 26 TYR N N 15 0.302 0.007 . . 26 TYR N 16360 4 12 . 3 2 27 27 LYS N N 15 0.312 0.005 . . 27 LYS N 16360 4 13 . 3 2 29 29 SER N N 15 0.306 0.008 . . 29 SER N 16360 4 14 . 3 2 30 30 LYS N N 15 0.293 0.011 . . 30 LYS N 16360 4 15 . 3 2 31 31 LYS N N 15 0.290 0.003 . . 31 LYS N 16360 4 16 . 3 2 34 34 LYS N N 15 0.282 0.004 . . 34 LYS N 16360 4 17 . 3 2 35 35 GLU N N 15 0.289 0.006 . . 35 GLU N 16360 4 18 . 3 2 36 36 LEU N N 15 0.296 0.005 . . 36 LEU N 16360 4 19 . 3 2 37 37 LEU N N 15 0.294 0.011 . . 37 LEU N 16360 4 20 . 3 2 38 38 GLN N N 15 0.279 0.003 . . 38 GLN N 16360 4 21 . 3 2 39 39 THR N N 15 0.294 0.009 . . 39 THR N 16360 4 22 . 3 2 41 41 LEU N N 15 0.294 0.007 . . 41 LEU N 16360 4 23 . 3 2 42 42 SER N N 15 0.309 0.008 . . 42 SER N 16360 4 24 . 3 2 43 43 GLY N N 15 0.284 0.014 . . 43 GLY N 16360 4 25 . 3 2 45 45 LEU N N 15 0.303 0.010 . . 45 LEU N 16360 4 26 . 3 2 46 46 ASP N N 15 0.288 0.007 . . 46 ASP N 16360 4 27 . 3 2 47 47 ALA N N 15 0.314 0.008 . . 47 ALA N 16360 4 28 . 3 2 51 51 VAL N N 15 0.311 0.006 . . 51 VAL N 16360 4 29 . 3 2 52 52 ASP N N 15 0.298 0.003 . . 52 ASP N 16360 4 30 . 3 2 53 53 ALA N N 15 0.291 0.005 . . 53 ALA N 16360 4 31 . 3 2 54 54 VAL N N 15 0.296 0.004 . . 54 VAL N 16360 4 32 . 3 2 55 55 ASP N N 15 0.293 0.003 . . 55 ASP N 16360 4 33 . 3 2 56 56 LYS N N 15 0.291 0.003 . . 56 LYS N 16360 4 34 . 3 2 58 58 MET N N 15 0.289 0.007 . . 58 MET N 16360 4 35 . 3 2 59 59 LYS N N 15 0.292 0.008 . . 59 LYS N 16360 4 36 . 3 2 60 60 GLU N N 15 0.304 0.006 . . 60 GLU N 16360 4 37 . 3 2 62 62 ASP N N 15 0.314 0.007 . . 62 ASP N 16360 4 38 . 3 2 63 63 GLU N N 15 0.308 0.010 . . 63 GLU N 16360 4 39 . 3 2 64 64 ASN N N 15 0.325 0.009 . . 64 ASN N 16360 4 40 . 3 2 65 65 GLY N N 15 0.307 0.015 . . 65 GLY N 16360 4 41 . 3 2 66 66 ASP N N 15 0.329 0.008 . . 66 ASP N 16360 4 42 . 3 2 67 67 GLY N N 15 0.318 0.008 . . 67 GLY N 16360 4 43 . 3 2 68 68 GLU N N 15 0.325 0.010 . . 68 GLU N 16360 4 44 . 3 2 69 69 VAL N N 15 0.325 0.016 . . 69 VAL N 16360 4 45 . 3 2 70 70 ASP N N 15 0.297 0.007 . . 70 ASP N 16360 4 46 . 3 2 71 71 PHE N N 15 0.285 0.013 . . 71 PHE N 16360 4 47 . 3 2 72 72 GLN N N 15 0.323 0.005 . . 72 GLN N 16360 4 48 . 3 2 73 73 GLU N N 15 0.294 0.005 . . 73 GLU N 16360 4 49 . 3 2 74 74 TYR N N 15 0.298 0.011 . . 74 TYR N 16360 4 50 . 3 2 75 75 VAL N N 15 0.285 0.005 . . 75 VAL N 16360 4 51 . 3 2 78 78 VAL N N 15 0.291 0.006 . . 78 VAL N 16360 4 52 . 3 2 79 79 ALA N N 15 0.282 0.005 . . 79 ALA N 16360 4 53 . 3 2 81 81 LEU N N 15 0.280 0.006 . . 81 LEU N 16360 4 54 . 3 2 82 82 THR N N 15 0.299 0.009 . . 82 THR N 16360 4 55 . 3 2 84 84 ALA N N 15 0.285 0.005 . . 84 ALA N 16360 4 56 . 3 2 85 85 CYS N N 15 0.299 0.008 . . 85 CYS N 16360 4 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16360 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycol reference sample' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 400 _Heteronucl_T2_list.T2_coherence_type Nxy _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 12 '2D 1H-15N HSQC (T2)' . . . 16360 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 3 2 3 3 GLU N N 15 0.0938 0.0016 . . . . 3 GLU N 16360 1 2 . 3 2 5 5 GLU N N 15 0.0979 0.0012 . . . . 5 GLU N 16360 1 3 . 3 2 6 6 THR N N 15 0.0973 0.0015 . . . . 6 THR N 16360 1 4 . 3 2 7 7 ALA N N 15 0.0940 0.0011 . . . . 7 ALA N 16360 1 5 . 3 2 8 8 MET N N 15 0.0961 0.0006 . . . . 8 MET N 16360 1 6 . 3 2 12 12 ILE N N 15 0.0948 0.0013 . . . . 12 ILE N 16360 1 7 . 3 2 15 15 PHE N N 15 0.0941 0.0008 . . . . 15 PHE N 16360 1 8 . 3 2 16 16 HIS N N 15 0.0926 0.0010 . . . . 16 HIS N 16360 1 9 . 3 2 17 17 ALA N N 15 0.0928 0.0007 . . . . 17 ALA N 16360 1 10 . 3 2 19 19 SER N N 15 0.0862 0.0020 . . . . 19 SER N 16360 1 11 . 3 2 20 20 GLY N N 15 0.1038 0.0007 . . . . 20 GLY N 16360 1 12 . 3 2 22 22 GLU N N 15 0.0799 0.0011 . . . . 22 GLU N 16360 1 13 . 3 2 23 23 GLY N N 15 0.1039 0.0012 . . . . 23 GLY N 16360 1 14 . 3 2 25 25 LYS N N 15 0.0907 0.0014 . . . . 25 LYS N 16360 1 15 . 3 2 26 26 TYR N N 15 0.0983 0.0010 . . . . 26 TYR N 16360 1 16 . 3 2 27 27 LYS N N 15 0.1007 0.0006 . . . . 27 LYS N 16360 1 17 . 3 2 29 29 SER N N 15 0.1091 0.0004 . . . . 29 SER N 16360 1 18 . 3 2 30 30 LYS N N 15 0.1010 0.0012 . . . . 30 LYS N 16360 1 19 . 3 2 31 31 LYS N N 15 0.0999 0.0007 . . . . 31 LYS N 16360 1 20 . 3 2 34 34 LYS N N 15 0.0983 0.0011 . . . . 34 LYS N 16360 1 21 . 3 2 35 35 GLU N N 15 0.1004 0.0009 . . . . 35 GLU N 16360 1 22 . 3 2 36 36 LEU N N 15 0.1014 0.0006 . . . . 36 LEU N 16360 1 23 . 3 2 37 37 LEU N N 15 0.0961 0.0009 . . . . 37 LEU N 16360 1 24 . 3 2 38 38 GLN N N 15 0.1005 0.0005 . . . . 38 GLN N 16360 1 25 . 3 2 39 39 THR N N 15 0.1093 0.0021 . . . . 39 THR N 16360 1 26 . 3 2 41 41 LEU N N 15 0.1016 0.0015 . . . . 41 LEU N 16360 1 27 . 3 2 42 42 SER N N 15 0.1054 0.0007 . . . . 42 SER N 16360 1 28 . 3 2 43 43 GLY N N 15 0.1007 0.0010 . . . . 43 GLY N 16360 1 29 . 3 2 45 45 LEU N N 15 0.0984 0.0012 . . . . 45 LEU N 16360 1 30 . 3 2 46 46 ASP N N 15 0.1049 0.0005 . . . . 46 ASP N 16360 1 31 . 3 2 47 47 ALA N N 15 0.1064 0.0007 . . . . 47 ALA N 16360 1 32 . 3 2 48 48 GLN N N 15 0.1285 0.0003 . . . . 48 GLN N 16360 1 33 . 3 2 51 51 VAL N N 15 0.1052 0.0003 . . . . 51 VAL N 16360 1 34 . 3 2 52 52 ASP N N 15 0.0988 0.0005 . . . . 52 ASP N 16360 1 35 . 3 2 53 53 ALA N N 15 0.1013 0.0006 . . . . 53 ALA N 16360 1 36 . 3 2 54 54 VAL N N 15 0.1010 0.0008 . . . . 54 VAL N 16360 1 37 . 3 2 55 55 ASP N N 15 0.0971 0.0005 . . . . 55 ASP N 16360 1 38 . 3 2 56 56 LYS N N 15 0.0993 0.0004 . . . . 56 LYS N 16360 1 39 . 3 2 58 58 MET N N 15 0.0964 0.0005 . . . . 58 MET N 16360 1 40 . 3 2 59 59 LYS N N 15 0.0980 0.0005 . . . . 59 LYS N 16360 1 41 . 3 2 60 60 GLU N N 15 0.1006 0.0006 . . . . 60 GLU N 16360 1 42 . 3 2 61 61 LEU N N 15 0.1009 0.0009 . . . . 61 LEU N 16360 1 43 . 3 2 62 62 ASP N N 15 0.1072 0.0004 . . . . 62 ASP N 16360 1 44 . 3 2 63 63 GLU N N 15 0.1081 0.0005 . . . . 63 GLU N 16360 1 45 . 3 2 64 64 ASN N N 15 0.1073 0.0009 . . . . 64 ASN N 16360 1 46 . 3 2 65 65 GLY N N 15 0.1103 0.0008 . . . . 65 GLY N 16360 1 47 . 3 2 66 66 ASP N N 15 0.1088 0.0005 . . . . 66 ASP N 16360 1 48 . 3 2 67 67 GLY N N 15 0.1140 0.0009 . . . . 67 GLY N 16360 1 49 . 3 2 68 68 GLU N N 15 0.1177 0.0009 . . . . 68 GLU N 16360 1 50 . 3 2 69 69 VAL N N 15 0.1056 0.0011 . . . . 69 VAL N 16360 1 51 . 3 2 70 70 ASP N N 15 0.1003 0.0011 . . . . 70 ASP N 16360 1 52 . 3 2 71 71 PHE N N 15 0.0981 0.0014 . . . . 71 PHE N 16360 1 53 . 3 2 72 72 GLN N N 15 0.1046 0.0009 . . . . 72 GLN N 16360 1 54 . 3 2 73 73 GLU N N 15 0.0972 0.0008 . . . . 73 GLU N 16360 1 55 . 3 2 74 74 TYR N N 15 0.0970 0.0007 . . . . 74 TYR N 16360 1 56 . 3 2 75 75 VAL N N 15 0.0956 0.0002 . . . . 75 VAL N 16360 1 57 . 3 2 78 78 VAL N N 15 0.0961 0.0007 . . . . 78 VAL N 16360 1 58 . 3 2 79 79 ALA N N 15 0.0957 0.0006 . . . . 79 ALA N 16360 1 59 . 3 2 81 81 LEU N N 15 0.0955 0.0010 . . . . 81 LEU N 16360 1 60 . 3 2 82 82 THR N N 15 0.0984 0.0010 . . . . 82 THR N 16360 1 61 . 3 2 84 84 ALA N N 15 0.0947 0.0005 . . . . 84 ALA N 16360 1 62 . 3 2 85 85 CYS N N 15 0.1025 0.0006 . . . . 85 CYS N 16360 1 63 . 3 2 90 90 TRP N N 15 0.1064 0.0006 . . . . 90 TRP N 16360 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 16360 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycol reference sample' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nxy _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 12 '2D 1H-15N HSQC (T2)' . . . 16360 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 3 2 3 3 GLU N N 15 0.0860 0.0027 . . . . 3 GLU N 16360 2 2 . 3 2 4 4 LEU N N 15 0.0943 0.0009 . . . . 4 LEU N 16360 2 3 . 3 2 5 5 GLU N N 15 0.0939 0.0021 . . . . 5 GLU N 16360 2 4 . 3 2 6 6 THR N N 15 0.0962 0.0016 . . . . 6 THR N 16360 2 5 . 3 2 7 7 ALA N N 15 0.0925 0.0018 . . . . 7 ALA N 16360 2 6 . 3 2 8 8 MET N N 15 0.0932 0.0013 . . . . 8 MET N 16360 2 7 . 3 2 12 12 ILE N N 15 0.0906 0.0023 . . . . 12 ILE N 16360 2 8 . 3 2 15 15 PHE N N 15 0.0905 0.0013 . . . . 15 PHE N 16360 2 9 . 3 2 16 16 HIS N N 15 0.0879 0.0009 . . . . 16 HIS N 16360 2 10 . 3 2 17 17 ALA N N 15 0.0896 0.0003 . . . . 17 ALA N 16360 2 11 . 3 2 19 19 SER N N 15 0.0786 0.0033 . . . . 19 SER N 16360 2 12 . 3 2 20 20 GLY N N 15 0.0938 0.0008 . . . . 20 GLY N 16360 2 13 . 3 2 22 22 GLU N N 15 0.0669 0.0010 . . . . 22 GLU N 16360 2 14 . 3 2 23 23 GLY N N 15 0.0923 0.0014 . . . . 23 GLY N 16360 2 15 . 3 2 25 25 LYS N N 15 0.0844 0.0013 . . . . 25 LYS N 16360 2 16 . 3 2 26 26 TYR N N 15 0.0907 0.0015 . . . . 26 TYR N 16360 2 17 . 3 2 27 27 LYS N N 15 0.0956 0.0004 . . . . 27 LYS N 16360 2 18 . 3 2 28 28 LEU N N 15 0.0903 0.0009 . . . . 28 LEU N 16360 2 19 . 3 2 29 29 SER N N 15 0.1019 0.0012 . . . . 29 SER N 16360 2 20 . 3 2 30 30 LYS N N 15 0.0977 0.0012 . . . . 30 LYS N 16360 2 21 . 3 2 31 31 LYS N N 15 0.0977 0.0007 . . . . 31 LYS N 16360 2 22 . 3 2 34 34 LYS N N 15 0.0958 0.0005 . . . . 34 LYS N 16360 2 23 . 3 2 35 35 GLU N N 15 0.0949 0.0008 . . . . 35 GLU N 16360 2 24 . 3 2 36 36 LEU N N 15 0.0992 0.0012 . . . . 36 LEU N 16360 2 25 . 3 2 37 37 LEU N N 15 0.0928 0.0016 . . . . 37 LEU N 16360 2 26 . 3 2 38 38 GLN N N 15 0.0970 0.0008 . . . . 38 GLN N 16360 2 27 . 3 2 39 39 THR N N 15 0.1045 0.0011 . . . . 39 THR N 16360 2 28 . 3 2 41 41 LEU N N 15 0.0962 0.0008 . . . . 41 LEU N 16360 2 29 . 3 2 42 42 SER N N 15 0.1032 0.0006 . . . . 42 SER N 16360 2 30 . 3 2 43 43 GLY N N 15 0.0953 0.0025 . . . . 43 GLY N 16360 2 31 . 3 2 45 45 LEU N N 15 0.0925 0.0013 . . . . 45 LEU N 16360 2 32 . 3 2 46 46 ASP N N 15 0.1013 0.0009 . . . . 46 ASP N 16360 2 33 . 3 2 47 47 ALA N N 15 0.1048 0.0009 . . . . 47 ALA N 16360 2 34 . 3 2 48 48 GLN N N 15 0.1225 0.0008 . . . . 48 GLN N 16360 2 35 . 3 2 51 51 VAL N N 15 0.1016 0.0008 . . . . 51 VAL N 16360 2 36 . 3 2 52 52 ASP N N 15 0.0927 0.0004 . . . . 52 ASP N 16360 2 37 . 3 2 53 53 ALA N N 15 0.0975 0.0008 . . . . 53 ALA N 16360 2 38 . 3 2 54 54 VAL N N 15 0.0964 0.0006 . . . . 54 VAL N 16360 2 39 . 3 2 55 55 ASP N N 15 0.0930 0.0006 . . . . 55 ASP N 16360 2 40 . 3 2 56 56 LYS N N 15 0.0950 0.0006 . . . . 56 LYS N 16360 2 41 . 3 2 58 58 MET N N 15 0.0930 0.0006 . . . . 58 MET N 16360 2 42 . 3 2 59 59 LYS N N 15 0.0935 0.0008 . . . . 59 LYS N 16360 2 43 . 3 2 60 60 GLU N N 15 0.0957 0.0006 . . . . 60 GLU N 16360 2 44 . 3 2 61 61 LEU N N 15 0.0941 0.0007 . . . . 61 LEU N 16360 2 45 . 3 2 62 62 ASP N N 15 0.1020 0.0009 . . . . 62 ASP N 16360 2 46 . 3 2 63 63 GLU N N 15 0.1038 0.0006 . . . . 63 GLU N 16360 2 47 . 3 2 64 64 ASN N N 15 0.1029 0.0012 . . . . 64 ASN N 16360 2 48 . 3 2 65 65 GLY N N 15 0.1051 0.0008 . . . . 65 GLY N 16360 2 49 . 3 2 66 66 ASP N N 15 0.1040 0.0010 . . . . 66 ASP N 16360 2 50 . 3 2 67 67 GLY N N 15 0.1089 0.0010 . . . . 67 GLY N 16360 2 51 . 3 2 68 68 GLU N N 15 0.1148 0.0013 . . . . 68 GLU N 16360 2 52 . 3 2 69 69 VAL N N 15 0.0982 0.0007 . . . . 69 VAL N 16360 2 53 . 3 2 70 70 ASP N N 15 0.0982 0.0012 . . . . 70 ASP N 16360 2 54 . 3 2 71 71 PHE N N 15 0.0940 0.0014 . . . . 71 PHE N 16360 2 55 . 3 2 72 72 GLN N N 15 0.1002 0.0004 . . . . 72 GLN N 16360 2 56 . 3 2 73 73 GLU N N 15 0.0950 0.0007 . . . . 73 GLU N 16360 2 57 . 3 2 74 74 TYR N N 15 0.0945 0.0013 . . . . 74 TYR N 16360 2 58 . 3 2 75 75 VAL N N 15 0.0905 0.0008 . . . . 75 VAL N 16360 2 59 . 3 2 78 78 VAL N N 15 0.0935 0.0005 . . . . 78 VAL N 16360 2 60 . 3 2 79 79 ALA N N 15 0.0930 0.0009 . . . . 79 ALA N 16360 2 61 . 3 2 81 81 LEU N N 15 0.0911 0.0008 . . . . 81 LEU N 16360 2 62 . 3 2 82 82 THR N N 15 0.0954 0.0010 . . . . 82 THR N 16360 2 63 . 3 2 84 84 ALA N N 15 0.0888 0.0011 . . . . 84 ALA N 16360 2 64 . 3 2 85 85 CYS N N 15 0.0969 0.0012 . . . . 85 CYS N 16360 2 65 . 3 2 90 90 TRP N N 15 0.1025 0.0011 . . . . 90 TRP N 16360 2 stop_ save_ save_heteronuclear_T2_list_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_3 _Heteronucl_T2_list.Entry_ID 16360 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycol reference sample' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type Nxy _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 12 '2D 1H-15N HSQC (T2)' . . . 16360 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 3 2 2 2 SER N N 15 0.1008 0.0008 . . . . 2 SER N 16360 3 2 . 3 2 3 3 GLU N N 15 0.0755 0.0011 . . . . 3 GLU N 16360 3 3 . 3 2 4 4 LEU N N 15 0.0791 0.0009 . . . . 4 LEU N 16360 3 4 . 3 2 5 5 GLU N N 15 0.0770 0.0008 . . . . 5 GLU N 16360 3 5 . 3 2 6 6 THR N N 15 0.0781 0.0020 . . . . 6 THR N 16360 3 6 . 3 2 7 7 ALA N N 15 0.0768 0.0005 . . . . 7 ALA N 16360 3 7 . 3 2 8 8 MET N N 15 0.0801 0.0007 . . . . 8 MET N 16360 3 8 . 3 2 12 12 ILE N N 15 0.0799 0.0008 . . . . 12 ILE N 16360 3 9 . 3 2 14 14 VAL N N 15 0.0771 0.0004 . . . . 14 VAL N 16360 3 10 . 3 2 15 15 PHE N N 15 0.0769 0.0007 . . . . 15 PHE N 16360 3 11 . 3 2 16 16 HIS N N 15 0.0730 0.0004 . . . . 16 HIS N 16360 3 12 . 3 2 17 17 ALA N N 15 0.0742 0.0007 . . . . 17 ALA N 16360 3 13 . 3 2 18 18 HIS N N 15 0.0761 0.0034 . . . . 18 HIS N 16360 3 14 . 3 2 20 20 GLY N N 15 0.0753 0.0006 . . . . 20 GLY N 16360 3 15 . 3 2 22 22 GLU N N 15 0.0456 0.0011 . . . . 22 GLU N 16360 3 16 . 3 2 23 23 GLY N N 15 0.0671 0.0008 . . . . 23 GLY N 16360 3 17 . 3 2 25 25 LYS N N 15 0.0619 0.0006 . . . . 25 LYS N 16360 3 18 . 3 2 26 26 TYR N N 15 0.0728 0.0006 . . . . 26 TYR N 16360 3 19 . 3 2 27 27 LYS N N 15 0.0792 0.0006 . . . . 27 LYS N 16360 3 20 . 3 2 28 28 LEU N N 15 0.0741 0.0005 . . . . 28 LEU N 16360 3 21 . 3 2 29 29 SER N N 15 0.0864 0.0005 . . . . 29 SER N 16360 3 22 . 3 2 30 30 LYS N N 15 0.0841 0.0007 . . . . 30 LYS N 16360 3 23 . 3 2 31 31 LYS N N 15 0.0806 0.0005 . . . . 31 LYS N 16360 3 24 . 3 2 33 33 LEU N N 15 0.0817 0.0008 . . . . 33 LEU N 16360 3 25 . 3 2 34 34 LYS N N 15 0.0808 0.0005 . . . . 34 LYS N 16360 3 26 . 3 2 35 35 GLU N N 15 0.0813 0.0003 . . . . 35 GLU N 16360 3 27 . 3 2 36 36 LEU N N 15 0.0854 0.0004 . . . . 36 LEU N 16360 3 28 . 3 2 37 37 LEU N N 15 0.0787 0.0007 . . . . 37 LEU N 16360 3 29 . 3 2 38 38 GLN N N 15 0.0846 0.0008 . . . . 38 GLN N 16360 3 30 . 3 2 39 39 THR N N 15 0.0863 0.0006 . . . . 39 THR N 16360 3 31 . 3 2 41 41 LEU N N 15 0.0825 0.0011 . . . . 41 LEU N 16360 3 32 . 3 2 42 42 SER N N 15 0.0864 0.0005 . . . . 42 SER N 16360 3 33 . 3 2 43 43 GLY N N 15 0.0792 0.0009 . . . . 43 GLY N 16360 3 34 . 3 2 45 45 LEU N N 15 0.0808 0.0009 . . . . 45 LEU N 16360 3 35 . 3 2 46 46 ASP N N 15 0.0857 0.0004 . . . . 46 ASP N 16360 3 36 . 3 2 47 47 ALA N N 15 0.0888 0.0006 . . . . 47 ALA N 16360 3 37 . 3 2 48 48 GLN N N 15 0.1030 0.0006 . . . . 48 GLN N 16360 3 38 . 3 2 51 51 VAL N N 15 0.0882 0.0006 . . . . 51 VAL N 16360 3 39 . 3 2 52 52 ASP N N 15 0.0774 0.0005 . . . . 52 ASP N 16360 3 40 . 3 2 53 53 ALA N N 15 0.0829 0.0006 . . . . 53 ALA N 16360 3 41 . 3 2 54 54 VAL N N 15 0.0833 0.0005 . . . . 54 VAL N 16360 3 42 . 3 2 55 55 ASP N N 15 0.0803 0.0006 . . . . 55 ASP N 16360 3 43 . 3 2 56 56 LYS N N 15 0.0808 0.0002 . . . . 56 LYS N 16360 3 44 . 3 2 58 58 MET N N 15 0.0808 0.0006 . . . . 58 MET N 16360 3 45 . 3 2 59 59 LYS N N 15 0.0794 0.0003 . . . . 59 LYS N 16360 3 46 . 3 2 60 60 GLU N N 15 0.0816 0.0005 . . . . 60 GLU N 16360 3 47 . 3 2 61 61 LEU N N 15 0.0821 0.0007 . . . . 61 LEU N 16360 3 48 . 3 2 62 62 ASP N N 15 0.0869 0.0006 . . . . 62 ASP N 16360 3 49 . 3 2 63 63 GLU N N 15 0.0868 0.0006 . . . . 63 GLU N 16360 3 50 . 3 2 64 64 ASN N N 15 0.0884 0.0006 . . . . 64 ASN N 16360 3 51 . 3 2 65 65 GLY N N 15 0.0890 0.0003 . . . . 65 GLY N 16360 3 52 . 3 2 66 66 ASP N N 15 0.0862 0.0005 . . . . 66 ASP N 16360 3 53 . 3 2 67 67 GLY N N 15 0.0898 0.0007 . . . . 67 GLY N 16360 3 54 . 3 2 68 68 GLU N N 15 0.0946 0.0004 . . . . 68 GLU N 16360 3 55 . 3 2 69 69 VAL N N 15 0.0815 0.0006 . . . . 69 VAL N 16360 3 56 . 3 2 70 70 ASP N N 15 0.0823 0.0010 . . . . 70 ASP N 16360 3 57 . 3 2 71 71 PHE N N 15 0.0805 0.0007 . . . . 71 PHE N 16360 3 58 . 3 2 72 72 GLN N N 15 0.0840 0.0008 . . . . 72 GLN N 16360 3 59 . 3 2 73 73 GLU N N 15 0.0812 0.0003 . . . . 73 GLU N 16360 3 60 . 3 2 74 74 TYR N N 15 0.0831 0.0007 . . . . 74 TYR N 16360 3 61 . 3 2 75 75 VAL N N 15 0.0782 0.0006 . . . . 75 VAL N 16360 3 62 . 3 2 78 78 VAL N N 15 0.0818 0.0004 . . . . 78 VAL N 16360 3 63 . 3 2 79 79 ALA N N 15 0.0792 0.0006 . . . . 79 ALA N 16360 3 64 . 3 2 81 81 LEU N N 15 0.0793 0.0010 . . . . 81 LEU N 16360 3 65 . 3 2 82 82 THR N N 15 0.0819 0.0006 . . . . 82 THR N 16360 3 66 . 3 2 84 84 ALA N N 15 0.0746 0.0005 . . . . 84 ALA N 16360 3 67 . 3 2 85 85 CYS N N 15 0.0788 0.0008 . . . . 85 CYS N 16360 3 68 . 3 2 89 89 PHE N N 15 0.0721 0.0010 . . . . 89 PHE N 16360 3 69 . 3 2 90 90 TRP N N 15 0.0878 0.0004 . . . . 90 TRP N 16360 3 70 . 3 2 92 92 ASN N N 15 0.1649 0.0075 . . . . 92 ASN N 16360 3 71 . 3 2 93 93 SER N N 15 0.3790 0.0090 . . . . 93 SER N 16360 3 stop_ save_ save_heteronuclear_T2_list_4 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_4 _Heteronucl_T2_list.Entry_ID 16360 _Heteronucl_T2_list.ID 4 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'ethylene glycol reference sample' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 300 _Heteronucl_T2_list.T2_coherence_type Nxy _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 26 '2D 1H-15N HSQC (T2)' . . . 16360 4 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 3 2 6 6 THR N N 15 0.102 0.003 . . . . 6 THR N 16360 4 2 . 3 2 7 7 ALA N N 15 0.096 0.003 . . . . 7 ALA N 16360 4 3 . 3 2 8 8 MET N N 15 0.098 0.004 . . . . 8 MET N 16360 4 4 . 3 2 12 12 ILE N N 15 0.100 0.002 . . . . 12 ILE N 16360 4 5 . 3 2 16 16 HIS N N 15 0.096 0.004 . . . . 16 HIS N 16360 4 6 . 3 2 17 17 ALA N N 15 0.096 0.003 . . . . 17 ALA N 16360 4 7 . 3 2 20 20 GLY N N 15 0.104 0.003 . . . . 20 GLY N 16360 4 8 . 3 2 22 22 GLU N N 15 0.097 0.003 . . . . 22 GLU N 16360 4 9 . 3 2 23 23 GLY N N 15 0.114 0.004 . . . . 23 GLY N 16360 4 10 . 3 2 25 25 LYS N N 15 0.100 0.004 . . . . 25 LYS N 16360 4 11 . 3 2 26 26 TYR N N 15 0.104 0.005 . . . . 26 TYR N 16360 4 12 . 3 2 27 27 LYS N N 15 0.104 0.004 . . . . 27 LYS N 16360 4 13 . 3 2 29 29 SER N N 15 0.106 0.003 . . . . 29 SER N 16360 4 14 . 3 2 30 30 LYS N N 15 0.102 0.004 . . . . 30 LYS N 16360 4 15 . 3 2 31 31 LYS N N 15 0.098 0.003 . . . . 31 LYS N 16360 4 16 . 3 2 34 34 LYS N N 15 0.101 0.003 . . . . 34 LYS N 16360 4 17 . 3 2 35 35 GLU N N 15 0.100 0.003 . . . . 35 GLU N 16360 4 18 . 3 2 36 36 LEU N N 15 0.108 0.004 . . . . 36 LEU N 16360 4 19 . 3 2 37 37 LEU N N 15 0.101 0.004 . . . . 37 LEU N 16360 4 20 . 3 2 38 38 GLN N N 15 0.102 0.004 . . . . 38 GLN N 16360 4 21 . 3 2 39 39 THR N N 15 0.104 0.003 . . . . 39 THR N 16360 4 22 . 3 2 41 41 LEU N N 15 0.102 0.004 . . . . 41 LEU N 16360 4 23 . 3 2 42 42 SER N N 15 0.107 0.005 . . . . 42 SER N 16360 4 24 . 3 2 43 43 GLY N N 15 0.101 0.004 . . . . 43 GLY N 16360 4 25 . 3 2 45 45 LEU N N 15 0.097 0.003 . . . . 45 LEU N 16360 4 26 . 3 2 46 46 ASP N N 15 0.109 0.005 . . . . 46 ASP N 16360 4 27 . 3 2 47 47 ALA N N 15 0.108 0.003 . . . . 47 ALA N 16360 4 28 . 3 2 51 51 VAL N N 15 0.105 0.003 . . . . 51 VAL N 16360 4 29 . 3 2 52 52 ASP N N 15 0.100 0.004 . . . . 52 ASP N 16360 4 30 . 3 2 53 53 ALA N N 15 0.101 0.003 . . . . 53 ALA N 16360 4 31 . 3 2 54 54 VAL N N 15 0.098 0.003 . . . . 54 VAL N 16360 4 32 . 3 2 55 55 ASP N N 15 0.097 0.004 . . . . 55 ASP N 16360 4 33 . 3 2 56 56 LYS N N 15 0.098 0.003 . . . . 56 LYS N 16360 4 34 . 3 2 58 58 MET N N 15 0.100 0.004 . . . . 58 MET N 16360 4 35 . 3 2 59 59 LYS N N 15 0.099 0.004 . . . . 59 LYS N 16360 4 36 . 3 2 60 60 GLU N N 15 0.099 0.003 . . . . 60 GLU N 16360 4 37 . 3 2 62 62 ASP N N 15 0.103 0.003 . . . . 62 ASP N 16360 4 38 . 3 2 63 63 GLU N N 15 0.105 0.003 . . . . 63 GLU N 16360 4 39 . 3 2 64 64 ASN N N 15 0.109 0.004 . . . . 64 ASN N 16360 4 40 . 3 2 65 65 GLY N N 15 0.113 0.004 . . . . 65 GLY N 16360 4 41 . 3 2 66 66 ASP N N 15 0.111 0.003 . . . . 66 ASP N 16360 4 42 . 3 2 67 67 GLY N N 15 0.111 0.003 . . . . 67 GLY N 16360 4 43 . 3 2 68 68 GLU N N 15 0.118 0.003 . . . . 68 GLU N 16360 4 44 . 3 2 69 69 VAL N N 15 0.104 0.003 . . . . 69 VAL N 16360 4 45 . 3 2 70 70 ASP N N 15 0.107 0.004 . . . . 70 ASP N 16360 4 46 . 3 2 71 71 PHE N N 15 0.095 0.005 . . . . 71 PHE N 16360 4 47 . 3 2 72 72 GLN N N 15 0.105 0.003 . . . . 72 GLN N 16360 4 48 . 3 2 73 73 GLU N N 15 0.102 0.003 . . . . 73 GLU N 16360 4 49 . 3 2 74 74 TYR N N 15 0.105 0.004 . . . . 74 TYR N 16360 4 50 . 3 2 75 75 VAL N N 15 0.097 0.004 . . . . 75 VAL N 16360 4 51 . 3 2 78 78 VAL N N 15 0.101 0.003 . . . . 78 VAL N 16360 4 52 . 3 2 79 79 ALA N N 15 0.096 0.003 . . . . 79 ALA N 16360 4 53 . 3 2 81 81 LEU N N 15 0.100 0.004 . . . . 81 LEU N 16360 4 54 . 3 2 82 82 THR N N 15 0.101 0.004 . . . . 82 THR N 16360 4 55 . 3 2 84 84 ALA N N 15 0.096 0.003 . . . . 84 ALA N 16360 4 56 . 3 2 85 85 CYS N N 15 0.100 0.003 . . . . 85 CYS N 16360 4 stop_ save_