data_7080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complex of TM1a(1-14)Zip with TM9a(251-284): a model for the polymerization domain ("overlap region")of tropomyosin ; _BMRB_accession_number 7080 _BMRB_flat_file_name bmr7080.str _Entry_type original _Submission_date 2006-04-20 _Accession_date 2006-04-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Four chain complex of two model peptides containing the C- and N-terminal domains.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Greenfield Norma J. . 2 Huang Yuanpeng J. . 3 Swapna G.V.T. . . 4 Bhattacharya Aneerban . . 5 Rapp Brian . . 6 Singh Abhishek . . 7 Montelione Gaetano T. . 8 Hitchcock-DeGregori Sarah E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 440 "13C chemical shifts" 304 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-08 update BMRB 'complete citations' 2006-10-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of the Junction between Tropomyosin Molecules: Implications for Actin Binding and Regulation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16999976 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Greenfield Norma J. . 2 Huang Yuanpeng J. . 3 Swapna G.V.T. . . 4 Bhattacharya Aneerban . . 5 Rapp Brian . . 6 Singh Abhishek . . 7 Montelione Gaetano T. . 8 Hitchcock-DeGregori Sarah E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 364 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 80 _Page_last 96 _Year 2006 _Details . loop_ _Keyword 'intermolecular junction' 'N-terminal C-terminal Interface' 'overlap complex' 'parallel coiled coil' 'peptide complex' 'Polymerization domain' tropomyosin stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Reference_Citation_1 _Saveframe_category citation _Citation_full ; Huang YJ, Tejero R, Powers R, Montelione GT. A topology-constrained distance network algorithm for protein structure determination from NOESY data. Proteins. 2006 Mar 15;62(3):587-603. ; _Citation_title 'A topology-constrained distance network algorithm for protein structure determination from NOESY data.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16374783 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Yuanpeng J. . 2 Tejero Roberto . . 3 Powers Robert . . 4 Montelione Gaetano T. . stop_ _Journal_abbreviation Proteins _Journal_name_full . _Journal_volume 62 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 587 _Page_last 603 _Year 2006 _Details . loop_ _Keyword AutoStructure stop_ save_ save_reference_citation_2 _Saveframe_category citation _Citation_full ; Guntert P, Mumenthaler C, Wuthrich K.Torsion angle dynamics for NMR structure calculation with the new program DYANA. J Mol Biol. 1997 Oct 17;273(1):283-98. ; _Citation_title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9367762 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guntert . . . 2 Mumenthaler . . . 3 Wuthrich . . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 273 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 283 _Page_last 298 _Year 1997 _Details . loop_ _Keyword DYANA stop_ save_ save_reference_citation_3 _Saveframe_category citation _Citation_full ; Guntert P. Automated NMR structure calculation with CYANA. Methods Mol Biol. 2004;278:353-78. ; _Citation_title 'Automated NMR structure calculation with CYANA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15318003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guntert . . . stop_ _Journal_abbreviation 'Methods Mol. Biol.' _Journal_name_full . _Journal_volume 278 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 353 _Page_last 378 _Year 2004 _Details . loop_ _Keyword CYANA stop_ save_ save_reference_citation_4 _Saveframe_category citation _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):277-93. ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio Frank . . 2 Grzesiek Stephan . . 3 Vuister Geerten W. . 4 Zhu Guang . . 5 Pfeifer John . . 6 Bax Ad . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details . loop_ _Keyword NMRPipe stop_ save_ save_Reference_Citation_5 _Saveframe_category citation _Citation_full ; Brunger AT, Adams PD, Clore GM, DeLano WL, Gros P, Grosse-Kunstleve RW, Jiang JS, Kuszewski J, Nilges M, Pannu NS, Read RJ, Rice LM, Simonson T, Warren GL. Crystallography & NMR system: A new software suite for macromolecular structure determination. Acta Crystallogr D Biol Crystallogr. 1998 Sep 1;54 ( Pt 5):905-21. ; _Citation_title 'Crystallography & NMR system: A new software suite for macromolecular structure determination.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9757107 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger Axel T. . 2 Adams Paul D. . 3 Clore . M. . 4 DeLano Warren L. . 5 Gros Piet . . 6 Grosse-Kunstleve Ralf W. . 7 Jiang Jian-Sheng . . 8 Kuszewski John . . 9 Nilges Michael . . 10 Pannu Navraj S. . 11 Read Randy J. . 12 Rice Luke M. . 13 Simonson Thomas . . 14 Warren Gregory L. . stop_ _Journal_abbreviation 'Acta Crystallogr D Biol Crystallogr.' _Journal_name_full . _Journal_volume 54 _Journal_issue 5 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 905 _Page_last 921 _Year 1998 _Details . loop_ _Keyword CNS stop_ save_ save_Reference_Citation_6 _Saveframe_category citation _Citation_full ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; _Citation_title 'SPARKY 3' _Citation_status published _Citation_type Internet _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goddard T. D. . 2 Kneller D. G. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword Sparky stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NTD-CTD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'molecule 1, Chain A' $GlyTm1a(1-14)Zip 'molecule 1, Chain B' $GlyTm1a(1-14)Zip 'molecule 2, Chains C' $GlyTM9a(251-284) 'molecule 2, Chains D' $GlyTM9a(251-284) stop_ _System_molecular_weight 16142.6 _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'molecule 1, Chain A' 1 'molecule 1, Chain B' 2 'molecule 2, Chains C' 2 'molecule 2, Chains D' stop_ loop_ _Biological_function 'polymerization domain of tropomyosin' 'troponin binding site' stop_ _Database_query_date . _Details ; Four chain complex of a two-chain coiled coil model molecule containing the N-terminal 14 residues of tropomyosin in a chimeric peptide (TM1a(1-14)Zip with a two chain model molecule containing residues 251-284 of rat striated alpha tropomyosin. ; save_ ######################## # Monomeric polymers # ######################## save_GlyTm1a(1-14)Zip _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tropomyosin N-terminal domain' _Molecular_mass 3900.7 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GMDAIKKKMQMLKLDNYHLE NEVARLKKLVGER ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 MET 3 2 ASP 4 3 ALA 5 4 ILE 6 5 LYS 7 6 LYS 8 7 LYS 9 8 MET 10 9 GLN 11 10 MET 12 11 LEU 13 12 LYS 14 13 LEU 15 14 ASP 16 15 ASN 17 16 TYR 18 17 HIS 19 18 LEU 20 19 GLU 21 20 ASN 22 21 GLU 23 22 VAL 24 23 ALA 25 24 ARG 26 25 LEU 27 26 LYS 28 27 LYS 29 28 LEU 30 29 VAL 31 30 GLY 32 31 GLU 33 32 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 5610 Tm9a251-284 100.00 37 100.00 100.00 4.88e-16 PDB 1C1G "Crystal Structure Of Tropomyosin At 7 Angstroms Resolution In The Spermine-Induced Crystal Form" 91.89 284 97.06 97.06 5.82e-12 PDB 1MV4 "Tm9a251-284: A Peptide Model Of The C-Terminus Of A Rat Striated Alpha Tropomyosin" 100.00 37 100.00 100.00 4.88e-16 PDB 2D3E "Crystal Structure Of The C-Terminal Fragment Of Rabbit Skeletal Alpha-Tropomyosin" 91.89 134 97.06 97.06 3.40e-12 PDB 2G9J 'Complex Of Tm1a(1-14)zip With Tm9a(251-284): A Model For The Polymerization Domain ("overlap Region") Of Tropomyosin, Northeast' 100.00 37 100.00 100.00 4.88e-16 PDB 2TMA "Tropomyosin Crystal Structure And Muscle Regulation. Appendix. Construction Of An Atomic Model For Tropomyosin And Implications" 91.89 284 97.06 97.06 5.47e-12 PDB 2W49 "Isometrically Contracting Insect Asynchronous Flight Muscle" 91.89 277 97.06 97.06 5.07e-12 PDB 2W4U "Isometrically Contracting Insect Asynchronous Flight Muscle Quick Frozen After A Length Step" 91.89 277 97.06 97.06 5.07e-12 DBJ BAB21978 "unnamed protein product [Mus musculus]" 91.89 284 97.06 97.06 5.76e-12 DBJ BAC36973 "unnamed protein product [Mus musculus]" 91.89 284 97.06 97.06 5.64e-12 DBJ BAC85248 "unnamed protein product [Homo sapiens]" 91.89 217 97.06 97.06 3.83e-12 DBJ BAD86590 "tropomyosin 1 [Bos taurus]" 91.89 284 97.06 97.06 5.19e-12 DBJ BAE40499 "unnamed protein product [Mus musculus]" 91.89 284 97.06 97.06 5.76e-12 EMBL CAA26259 "unnamed protein product [Rattus norvegicus]" 91.89 204 97.06 97.06 3.33e-12 EMBL CAA28393 "unnamed protein product [Coturnix coturnix]" 91.89 284 97.06 97.06 5.14e-12 EMBL CAA34344 "alpha-tropomyosin [Coturnix coturnix]" 91.89 284 97.06 97.06 5.14e-12 EMBL CAA41056 "alpha-tropomyosin of skeletal fast muscle [Gallus gallus]" 91.89 284 97.06 97.06 5.14e-12 EMBL CAA43577 "alpha-skeletal tropomyosin [Xenopus laevis]" 91.89 284 97.06 97.06 7.32e-12 GB AAA18096 "alpha-tropomyosin [Rana temporaria]" 91.89 284 97.06 97.06 6.13e-12 GB AAA21801 "striated-muscle alpha tropomyosin [Rattus norvegicus]" 91.89 284 100.00 100.00 1.04e-12 GB AAA21803 "minor striated-muscle alpha tropomyosin [Rattus norvegicus]" 91.89 294 100.00 100.00 1.32e-12 GB AAA48577 "alpha-tropomyosin [Gallus gallus]" 91.89 284 97.06 97.06 5.14e-12 GB AAA48610 "alpha-tropomyosin [Gallus gallus]" 91.89 284 97.06 97.06 5.30e-12 PRF 1105305B "tropomyosin alpha" 91.89 204 97.06 97.06 3.33e-12 REF NP_001013608 "tropomyosin alpha-1 chain [Bos taurus]" 91.89 284 97.06 97.06 5.19e-12 REF NP_001018005 "tropomyosin alpha-1 chain isoform Tpm1.1st [Homo sapiens]" 91.89 284 97.06 97.06 5.70e-12 REF NP_001029247 "tropomyosin alpha-1 chain isoform Tpm1.13 [Rattus norvegicus]" 91.89 248 97.06 97.06 2.49e-12 REF NP_001090952 "tropomyosin alpha-1 chain [Sus scrofa]" 91.89 284 97.06 97.06 5.30e-12 REF NP_001099158 "tropomyosin alpha-1 chain [Oryctolagus cuniculus]" 91.89 284 97.06 97.06 5.76e-12 SP P04268 "RecName: Full=Tropomyosin alpha-1 chain; AltName: Full=Alpha-tropomyosin; AltName: Full=Tropomyosin-1 [Gallus gallus]" 91.89 284 97.06 97.06 5.14e-12 SP P04692 "RecName: Full=Tropomyosin alpha-1 chain; AltName: Full=Alpha-tropomyosin; AltName: Full=Tropomyosin-1 [Rattus norvegicus]" 91.89 284 97.06 97.06 5.76e-12 SP P09493 "RecName: Full=Tropomyosin alpha-1 chain; AltName: Full=Alpha-tropomyosin; AltName: Full=Tropomyosin-1 [Homo sapiens]" 91.89 284 97.06 97.06 5.70e-12 SP P13105 "RecName: Full=Tropomyosin alpha-1 chain; AltName: Full=Alpha-tropomyosin; AltName: Full=Tropomyosin-1 [Rana temporaria]" 91.89 284 97.06 97.06 6.13e-12 SP P42639 "RecName: Full=Tropomyosin alpha-1 chain; AltName: Full=Alpha-tropomyosin; AltName: Full=Tropomyosin-1 [Sus scrofa]" 91.89 284 97.06 97.06 5.30e-12 stop_ save_ save_GlyTM9a(251-284) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tropomyosin C-terminal domain' _Molecular_mass 4170.6 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 37 _Mol_residue_sequence ; GCGKSIDDLEDELYAQKLKY KAISEELDHALKDMTSI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 248 GLY 2 249 CYS 3 250 GLY 4 251 LYS 5 252 SER 6 253 ILE 7 254 ASP 8 255 ASP 9 256 LEU 10 257 GLU 11 258 ASP 12 259 GLU 13 260 LEU 14 261 TYR 15 262 ALA 16 263 GLN 17 264 LYS 18 265 LEU 19 266 LYS 20 267 TYR 21 268 LYS 22 269 ALA 23 270 ILE 24 271 SER 25 272 GLU 26 273 GLU 27 274 LEU 28 275 ASP 29 276 HIS 30 277 ALA 31 278 LEU 32 279 LYS 33 280 ASP 34 281 MET 35 282 THR 36 283 SER 37 284 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GlyTm1a(1-14)Zip Rat 10117 Eukaryota Metazoa Rattus Rattus $GlyTM9a(251-284) Rat 10117 Eukaryota Metazoa Rattus Rattus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $GlyTm1a(1-14)Zip 'recombinant technology' 'E. coli' Escherichia coli 'BL21(DE3) pLysS' . $GlyTM9a(251-284) 'recombinant technology' 'E. Coli' Escherichia coli 'BL21(DE3) pLysS' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex both chains labeled with 15N, in 100 mM NaCl, 10 mM NaPO4, 7.5% D2O pH*=6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 '[U-95% 15N]' $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 '[U-95% 15N]' NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex CTD labeled with 13C/15N NTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 '[U-95% 15N U-95% 13C]' $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 unlabeled NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD NTD labeled with 13C/15N CTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 unlabeled $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 '[U-95% 15N; U-95% 13C]' NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ save_Sample_4 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex CTD labeled with 13C/15N NTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 '[U-95% 15N]' $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 '[U-95% 15N]' NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 99 % 98 99.9 [U-2H] stop_ save_ save_Sample_5 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex NTD labeled with 13C/15N CTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 unlabeled $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 '[U-95% 15N; U-95% 13C]' NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ save_Sample_6 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex one chain of CTD labeled with 13C/15N CTD one chain of CTD unlabeled both chains of NTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 0.5 mM 0.45 0.55 '[U-95% 15N; U-95% 13C]' $GlyTM9a(251-284) 0.5 mM 0.45 0.55 unlabeled $GlyTm1a(1-14)Zip 1.0 mM 0.9 1.1 unlabeled NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ save_Sample_7 _Saveframe_category sample _Sample_type solution _Details 'NTD-CTD complex one chain of NTD labeled with 13C/15N CTD one chain of NTD unlabeled both chains of CTD unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GlyTM9a(251-284) 1.0 mM 0.9 1.1 unlabeled $GlyTm1a(1-14)Zip 0.5 mM 0.45 0.55 '[U-95% 15N; U-95% 13C]' $GlyTm1a(1-14)Zip 0.5 mM 0.45 0.55 unlabeled NaCl 100 mM 90 110 . 'Sodium Phosphate' 10 mM 9 11 . 'Deuterium Oxide' 7.5 % 5 10 [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AutoStruct _Version Custom loop_ _Vendor _Address _Electronic_address 'not commercial' ; Gaetano T. Montelione, CABM, Rutgers University 679 Hoes Lane, Piscataway, NJ 08854 ; guy@cabm.rutgers.edu stop_ _Details ; AutoStructure v 1.1.2 modified solving a four chain complex of two homodimeric parallel symmetric coiled coils. ; _Citation_label $Reference_Citation_1 save_ save_software_2 _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'not commercial' ; K. Wuthrich Institut fur Molekularbiologie und Biophysik, Eidgenossische Technische Hochschule-Honggerberg, CH-8093, Zurich, Switzerland ; wuthrich@scripps.edu stop_ loop_ _Task 'Structure Analysis' stop_ _Details 'Torsion angle dynamics for NMR structure calculation' _Citation_label $reference_citation_2 save_ save_software_3 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'L. A. Systems' ; L. A. Systems, Inc. Grace Building 5F, 1-6-2 Ekihigashi-dori Oyama, Tochigi 323-0022 JAPAN ; cyana@las.jp stop_ loop_ _Task 'Strucutre determination' stop_ _Details 'Torsion angle dynamics for NMR structure calculation' _Citation_label $reference_citation_3 save_ save_software_4 _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Vendor _Address _Electronic_address Varian ; Varian, Inc. Corporate Headquarters 3120 Hansen Way Palo Alto, CA 94304-1030 USA ; custcare@varianinc.com stop_ loop_ _Task 'Data Collection' stop_ _Details 'Collection Software' _Citation_label $reference_citation_4 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHZ_Spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model ANOVA _Field_strength 600 _Details . save_ save_500_MHz_NMR_Spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varan _Model Anova _Field_strength 500 _Details . save_ save_600MHz_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'Has cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNcoCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label . save_ save_HCCH_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_COSY _Sample_label . save_ save_CCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HAcaNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HAcaNH _Sample_label . save_ save_HAcacoNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HAcacoNH _Sample_label . save_ save_CBCAcoNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label . save_ save_CBCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_15N_Edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Edited NOESY' _Sample_label . save_ save_13C_Edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C Edited NOESY' _Sample_label . save_ save_13C_X-filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C X-filtered NOESY' _Sample_label . save_ save_T1_Relaxation_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 Relaxation' _Sample_label . save_ save_T2_Relaxation_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 Relaxation' _Sample_label . save_ save_15N1H_HNOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '15N1H HNOE' _Sample_label . save_ save_15N_Edited_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '15N Edited TOCSY' _Sample_label . save_ save_HNcoHA_19 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoHA _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '100 mM NaCl, 10 mM Sodium phoshate, 7.5% 2H2O pH* 6.5, 10 deg. C.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.14 0.1 M pH* 6.5 0.1 pH pressure 1 0.05 atm temperature 283 0.1 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details '100 mM NaCl, 10 mM sodium phosphate, 99.9% deuterium oxide, pH* 6.5, 10 deg C.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.14 0.1 M pH* 6.5 0.1 pH pressure 1 0.05 atm temperature 283 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC HNCA HNcoCA HCCH_COSY CCH-COSY HNCO HAcaNH HAcacoNH CBCAcoNH CBCANH '15N Edited NOESY' '13C Edited NOESY' '13C X-filtered NOESY' 'T1 Relaxation' 'T2 Relaxation' '15N1H HNOE' '15N Edited TOCSY' HNcoHA stop_ loop_ _Sample_label $Sample_1 $Sample_2 $sample_3 $Sample_4 $Sample_5 $Sample_6 $Sample_7 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'molecule 1, Chain A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 1 GLY HA2 H 3.955 0.05 1 2 0 1 GLY HA3 H 3.955 0.05 1 3 0 1 GLY C C 174.2 0.5 1 4 0 1 GLY CA C 44.412 0.5 1 5 1 2 MET H H 8.206 0.05 1 6 1 2 MET HA H 4.455 0.05 1 7 1 2 MET HB2 H 2.648 0.05 2 8 1 2 MET HB3 H 2.118 0.05 2 9 1 2 MET HG2 H 2.515 0.05 2 10 1 2 MET HG3 H 2.758 0.05 2 11 1 2 MET HE H 2.091 0.05 1 12 1 2 MET C C 176.926 0.5 1 13 1 2 MET CA C 56.658 0.5 1 14 1 2 MET CB C 32.147 0.5 1 15 1 2 MET CG C 32.165 0.5 1 16 1 2 MET CE C 17.072 0.5 1 17 1 2 MET N N 120.925 0.5 1 18 2 3 ASP H H 8.654 0.05 1 19 2 3 ASP HA H 4.399 0.05 1 20 2 3 ASP HB2 H 2.691 0.05 1 21 2 3 ASP HB3 H 2.691 0.05 1 22 2 3 ASP C C 177.787 0.5 1 23 2 3 ASP CA C 56.842 0.5 1 24 2 3 ASP CB C 40.527 0.5 1 25 2 3 ASP N N 120.326 0.5 1 26 3 4 ALA H H 8.258 0.05 1 27 3 4 ALA HA H 4.155 0.05 1 28 3 4 ALA HB H 1.516 0.05 1 29 3 4 ALA C C 180.763 0.5 1 30 3 4 ALA CA C 55.071 0.5 1 31 3 4 ALA CB C 18.321 0.5 1 32 3 4 ALA N N 123.141 0.5 1 33 4 5 ILE H H 7.935 0.05 1 34 4 5 ILE HA H 3.81 0.05 1 35 4 5 ILE HB H 2.049 0.05 1 36 4 5 ILE HG12 H 1.26 0.05 2 37 4 5 ILE HG13 H 1.676 0.05 2 38 4 5 ILE HG2 H 0.947 0.05 1 39 4 5 ILE HD1 H 0.881 0.05 1 40 4 5 ILE C C 177.659 0.5 1 41 4 5 ILE CA C 64.238 0.5 1 42 4 5 ILE CB C 37.487 0.5 1 43 4 5 ILE CG1 C 28.965 0.5 1 44 4 5 ILE CG2 C 17.789 0.5 1 45 4 5 ILE CD1 C 12.825 0.5 1 46 4 5 ILE N N 120.393 0.5 1 47 5 6 LYS H H 8.322 0.05 1 48 5 6 LYS HA H 3.963 0.05 1 49 5 6 LYS HB2 H 1.926 0.05 1 50 5 6 LYS HB3 H 1.926 0.05 1 51 5 6 LYS HG2 H 1.428 0.05 2 52 5 6 LYS HG3 H 1.639 0.05 2 53 5 6 LYS HD2 H 1.701 0.05 1 54 5 6 LYS HD3 H 1.701 0.05 1 55 5 6 LYS HE2 H 2.965 0.05 1 56 5 6 LYS HE3 H 2.965 0.05 1 57 5 6 LYS C C 179.595 0.5 1 58 5 6 LYS CA C 60.073 0.5 1 59 5 6 LYS CB C 32.274 0.5 1 60 5 6 LYS CG C 25.662 0.5 1 61 5 6 LYS CD C 29.393 0.5 1 62 5 6 LYS CE C 41.907 0.5 1 63 5 6 LYS N N 120.978 0.5 1 64 6 7 LYS H H 7.969 0.05 1 65 6 7 LYS HA H 4.14 0.05 1 66 6 7 LYS HB2 H 1.965 0.05 2 67 6 7 LYS HB3 H 1.93 0.05 2 68 6 7 LYS HG2 H 1.565 0.05 2 69 6 7 LYS HG3 H 1.472 0.05 2 70 6 7 LYS HD2 H 1.715 0.05 2 71 6 7 LYS HD3 H 1.514 0.05 2 72 6 7 LYS HE2 H 2.987 0.05 1 73 6 7 LYS HE3 H 2.987 0.05 1 74 6 7 LYS C C 180.738 0.5 1 75 6 7 LYS CA C 59.255 0.5 1 76 6 7 LYS CB C 32.128 0.5 1 77 6 7 LYS CG C 25.33 0.5 1 78 6 7 LYS CD C 29.266 0.5 1 79 6 7 LYS CE C 42.188 0.5 1 80 6 7 LYS N N 119.679 0.5 1 81 7 8 LYS H H 7.921 0.05 1 82 7 8 LYS HA H 4.143 0.05 1 83 7 8 LYS HB2 H 1.986 0.05 2 84 7 8 LYS HB3 H 1.939 0.05 2 85 7 8 LYS HG2 H 1.483 0.05 2 86 7 8 LYS HG3 H 1.557 0.05 2 87 7 8 LYS HD2 H 1.708 0.05 2 88 7 8 LYS HD3 H 1.763 0.05 2 89 7 8 LYS HE2 H 2.985 0.05 1 90 7 8 LYS HE3 H 2.985 0.05 1 91 7 8 LYS C C 179.398 0.5 1 92 7 8 LYS CA C 59.115 0.5 1 93 7 8 LYS CB C 32.235 0.5 1 94 7 8 LYS CG C 25.246 0.5 1 95 7 8 LYS CD C 29.331 0.5 1 96 7 8 LYS CE C 42.052 0.5 1 97 7 8 LYS N N 120.489 0.5 1 98 8 9 MET H H 8.613 0.05 1 99 8 9 MET HA H 4.052 0.05 1 100 8 9 MET HB2 H 2.243 0.05 2 101 8 9 MET HB3 H 2.229 0.05 2 102 8 9 MET HG2 H 2.499 0.05 2 103 8 9 MET HG3 H 2.661 0.05 2 104 8 9 MET HE H 2.078 0.05 1 105 8 9 MET C C 177.841 0.5 1 106 8 9 MET CA C 59.231 0.5 1 107 8 9 MET CB C 32.483 0.5 1 108 8 9 MET CG C 32.319 0.5 1 109 8 9 MET CE C 17.38 0.5 1 110 8 9 MET N N 119.277 0.5 1 111 9 10 GLN H H 8.17 0.05 1 112 9 10 GLN HA H 4.032 0.05 1 113 9 10 GLN HB2 H 2.206 0.05 2 114 9 10 GLN HB3 H 2.267 0.05 2 115 9 10 GLN HG2 H 2.431 0.05 2 116 9 10 GLN HG3 H 2.545 0.05 2 117 9 10 GLN HE21 H 6.965 0.05 2 118 9 10 GLN HE22 H 7.471 0.05 2 119 9 10 GLN C C 179.038 0.5 1 120 9 10 GLN CA C 59.169 0.5 1 121 9 10 GLN CB C 28.194 0.5 1 122 9 10 GLN CG C 33.696 0.5 1 123 9 10 GLN N N 118.94 0.5 1 124 9 10 GLN NE2 N 111.603 0.5 1 125 10 11 MET H H 8.12 0.05 1 126 10 11 MET HA H 4.243 0.05 1 127 10 11 MET HB2 H 2.257 0.05 1 128 10 11 MET HB3 H 2.257 0.05 1 129 10 11 MET HG2 H 2.665 0.05 2 130 10 11 MET HG3 H 2.824 0.05 2 131 10 11 MET HE H 2.142 0.05 1 132 10 11 MET C C 178.653 0.5 1 133 10 11 MET CA C 58.527 0.5 1 134 10 11 MET CB C 32.274 0.5 1 135 10 11 MET CG C 32.045 0.5 1 136 10 11 MET CE C 16.986 0.5 1 137 10 11 MET N N 119.027 0.5 1 138 11 12 LEU H H 8.226 0.05 1 139 11 12 LEU HA H 4.194 0.05 1 140 11 12 LEU HB2 H 1.467 0.05 2 141 11 12 LEU HB3 H 2.056 0.05 2 142 11 12 LEU HG H 1.813 0.05 1 143 11 12 LEU HD1 H 0.936 0.05 2 144 11 12 LEU HD2 H 0.973 0.05 2 145 11 12 LEU C C 179.512 0.5 1 146 11 12 LEU CA C 57.939 0.5 1 147 11 12 LEU CB C 43.132 0.5 1 148 11 12 LEU CG C 27.256 0.5 1 149 11 12 LEU CD1 C 24.437 0.5 2 150 11 12 LEU CD2 C 26.117 0.5 2 151 11 12 LEU N N 121.084 0.5 1 152 12 13 LYS H H 8.343 0.05 1 153 12 13 LYS HA H 3.966 0.05 1 154 12 13 LYS HB2 H 1.913 0.05 1 155 12 13 LYS HB3 H 1.913 0.05 1 156 12 13 LYS HG2 H 1.465 0.05 2 157 12 13 LYS HG3 H 1.581 0.05 2 158 12 13 LYS HD2 H 1.693 0.05 1 159 12 13 LYS HD3 H 1.693 0.05 1 160 12 13 LYS HE2 H 2.962 0.05 1 161 12 13 LYS HE3 H 2.962 0.05 1 162 12 13 LYS C C 179.347 0.5 1 163 12 13 LYS CA C 59.828 0.5 1 164 12 13 LYS CB C 32.394 0.5 1 165 12 13 LYS CG C 25.418 0.5 1 166 12 13 LYS CD C 29.383 0.5 1 167 12 13 LYS CE C 42.166 0.5 1 168 12 13 LYS N N 119.607 0.5 1 169 13 14 LEU H H 7.983 0.05 1 170 13 14 LEU HA H 4.213 0.05 1 171 13 14 LEU HB2 H 1.835 0.05 2 172 13 14 LEU HB3 H 1.818 0.05 2 173 13 14 LEU HG H 1.721 0.05 1 174 13 14 LEU HD1 H 0.934 0.05 2 175 13 14 LEU HD2 H 0.944 0.05 2 176 13 14 LEU C C 179.466 0.5 1 177 13 14 LEU CA C 57.998 0.5 1 178 13 14 LEU CB C 41.674 0.5 1 179 13 14 LEU CG C 27.07 0.5 1 180 13 14 LEU CD1 C 24.27 0.5 2 181 13 14 LEU CD2 C 23.354 0.5 2 182 13 14 LEU N N 121.955 0.5 1 183 14 15 ASP H H 8.49 0.05 1 184 14 15 ASP HA H 4.58 0.05 1 185 14 15 ASP HB2 H 2.643 0.05 2 186 14 15 ASP HB3 H 2.902 0.05 2 187 14 15 ASP C C 178.851 0.5 1 188 14 15 ASP CA C 57.55 0.5 1 189 14 15 ASP CB C 40.243 0.5 1 190 14 15 ASP N N 121.245 0.5 1 191 15 16 ASN H H 8.513 0.05 1 192 15 16 ASN HA H 4.374 0.05 1 193 15 16 ASN HB2 H 2.824 0.05 2 194 15 16 ASN HB3 H 3.272 0.05 2 195 15 16 ASN HD21 H 7.066 0.05 2 196 15 16 ASN HD22 H 7.978 0.05 2 197 15 16 ASN C C 176.71 0.5 1 198 15 16 ASN CA C 57.393 0.5 1 199 15 16 ASN CB C 38.74 0.5 1 200 15 16 ASN N N 120.031 0.5 1 201 15 16 ASN ND2 N 108.136 0.5 1 202 16 17 TYR H H 8.143 0.05 1 203 16 17 TYR HA H 4.414 0.05 1 204 16 17 TYR HB2 H 3.257 0.05 1 205 16 17 TYR HB3 H 3.257 0.05 1 206 16 17 TYR HD1 H 7.073 0.05 1 207 16 17 TYR HD2 H 7.073 0.05 1 208 16 17 TYR HE1 H 6.878 0.05 1 209 16 17 TYR HE2 H 6.878 0.05 1 210 16 17 TYR C C 178.112 0.5 1 211 16 17 TYR CA C 60.61 0.5 1 212 16 17 TYR CB C 38.073 0.5 1 213 16 17 TYR N N 120.916 0.5 1 214 17 18 HIS H H 8.299 0.05 1 215 17 18 HIS HA H 4.415 0.05 1 216 17 18 HIS HB2 H 3.403 0.05 2 217 17 18 HIS HB3 H 3.434 0.05 2 218 17 18 HIS HD2 H 7.309 0.05 1 219 17 18 HIS HE1 H 8.412 0.05 1 220 17 18 HIS C C 178.828 0.5 1 221 17 18 HIS CA C 58.947 0.5 1 222 17 18 HIS CB C 29.119 0.5 1 223 17 18 HIS N N 118.377 0.5 1 224 18 19 LEU H H 8.825 0.05 1 225 18 19 LEU HA H 3.976 0.05 1 226 18 19 LEU HB2 H 1.337 0.05 2 227 18 19 LEU HB3 H 2.13 0.05 2 228 18 19 LEU HG H 1.943 0.05 1 229 18 19 LEU HD1 H 0.88 0.05 2 230 18 19 LEU HD2 H 0.986 0.05 2 231 18 19 LEU C C 178.971 0.5 1 232 18 19 LEU CA C 58.12 0.5 1 233 18 19 LEU CB C 43.671 0.5 1 234 18 19 LEU CG C 27.377 0.5 1 235 18 19 LEU CD1 C 23.39 0.5 2 236 18 19 LEU CD2 C 26.211 0.5 2 237 18 19 LEU N N 121.87 0.5 1 238 19 20 GLU H H 8.916 0.05 1 239 19 20 GLU HA H 3.924 0.05 1 240 19 20 GLU HB2 H 1.998 0.05 2 241 19 20 GLU HB3 H 2.228 0.05 2 242 19 20 GLU HG2 H 2.265 0.05 2 243 19 20 GLU HG3 H 2.501 0.05 2 244 19 20 GLU C C 180.564 0.5 1 245 19 20 GLU CA C 59.985 0.5 1 246 19 20 GLU CB C 29.321 0.5 1 247 19 20 GLU CG C 36.625 0.5 1 248 19 20 GLU N N 120.18 0.5 1 249 20 21 ASN H H 7.843 0.05 1 250 20 21 ASN HA H 4.452 0.05 1 251 20 21 ASN HB2 H 2.752 0.05 2 252 20 21 ASN HB3 H 2.895 0.05 2 253 20 21 ASN HD21 H 5.687 0.05 2 254 20 21 ASN HD22 H 7.507 0.05 2 255 20 21 ASN C C 178.143 0.5 1 256 20 21 ASN CA C 55.956 0.5 1 257 20 21 ASN CB C 37.667 0.5 1 258 20 21 ASN N N 119.089 0.5 1 259 20 21 ASN ND2 N 111.355 0.5 1 260 21 22 GLU H H 8.157 0.05 1 261 21 22 GLU HA H 4.511 0.05 1 262 21 22 GLU HB2 H 2.006 0.05 2 263 21 22 GLU HB3 H 2.212 0.05 2 264 21 22 GLU HG2 H 2.183 0.05 2 265 21 22 GLU HG3 H 2.207 0.05 2 266 21 22 GLU C C 178.375 0.5 1 267 21 22 GLU CA C 58.529 0.5 1 268 21 22 GLU CB C 30.062 0.5 1 269 21 22 GLU CG C 35.881 0.5 1 270 21 22 GLU N N 124.587 0.5 1 271 22 23 VAL H H 8.765 0.05 1 272 22 23 VAL HA H 3.399 0.05 1 273 22 23 VAL HB H 2.148 0.05 1 274 22 23 VAL HG1 H 0.899 0.05 2 275 22 23 VAL HG2 H 1.047 0.05 2 276 22 23 VAL C C 177.642 0.5 1 277 22 23 VAL CA C 67.683 0.5 1 278 22 23 VAL CB C 31.805 0.5 1 279 22 23 VAL CG1 C 21.541 0.5 2 280 22 23 VAL CG2 C 25.599 0.5 2 281 22 23 VAL N N 120.659 0.5 1 282 23 24 ALA H H 7.81 0.05 1 283 23 24 ALA HA H 4.024 0.05 1 284 23 24 ALA HB H 1.507 0.05 1 285 23 24 ALA C C 180.69 0.5 1 286 23 24 ALA CA C 55.402 0.5 1 287 23 24 ALA CB C 18.025 0.5 1 288 23 24 ALA N N 120.035 0.5 1 289 24 25 ARG H H 8.026 0.05 1 290 24 25 ARG HA H 3.977 0.05 1 291 24 25 ARG HB2 H 1.897 0.05 2 292 24 25 ARG HB3 H 2.189 0.05 2 293 24 25 ARG HG2 H 1.646 0.05 2 294 24 25 ARG HG3 H 1.344 0.05 2 295 24 25 ARG HD2 H 3.031 0.05 2 296 24 25 ARG HD3 H 3.462 0.05 2 297 24 25 ARG C C 179.67 0.5 1 298 24 25 ARG CA C 59.498 0.5 1 299 24 25 ARG CB C 30.81 0.5 1 300 24 25 ARG CG C 27.503 0.5 1 301 24 25 ARG CD C 42.813 0.5 1 302 24 25 ARG N N 120.122 0.5 1 303 25 26 LEU H H 8.543 0.05 1 304 25 26 LEU HA H 3.975 0.05 1 305 25 26 LEU HB2 H 1.347 0.05 2 306 25 26 LEU HB3 H 1.999 0.05 2 307 25 26 LEU HG H 1.683 0.05 1 308 25 26 LEU HD1 H 0.838 0.05 2 309 25 26 LEU HD2 H 0.952 0.05 2 310 25 26 LEU C C 179.276 0.5 1 311 25 26 LEU CA C 58.036 0.5 1 312 25 26 LEU CB C 43.878 0.5 1 313 25 26 LEU CG C 27.854 0.5 1 314 25 26 LEU CD1 C 23.722 0.5 2 315 25 26 LEU CD2 C 27.922 0.5 2 316 25 26 LEU N N 120.86 0.5 1 317 26 27 LYS H H 9.089 0.05 1 318 26 27 LYS HA H 3.839 0.05 1 319 26 27 LYS HB2 H 1.844 0.05 1 320 26 27 LYS HB3 H 1.844 0.05 1 321 26 27 LYS HG2 H 1.322 0.05 2 322 26 27 LYS HG3 H 1.827 0.05 2 323 26 27 LYS HD2 H 1.636 0.05 2 324 26 27 LYS HD3 H 1.493 0.05 2 325 26 27 LYS HE2 H 2.834 0.05 1 326 26 27 LYS HE3 H 2.834 0.05 1 327 26 27 LYS C C 179.772 0.5 1 328 26 27 LYS CA C 60.933 0.5 1 329 26 27 LYS CB C 32.502 0.5 1 330 26 27 LYS CG C 27.614 0.5 1 331 26 27 LYS CD C 29.764 0.5 1 332 26 27 LYS CE C 41.852 0.5 1 333 26 27 LYS N N 119.009 0.5 1 334 27 28 LYS H H 7.42 0.05 1 335 27 28 LYS HA H 4.144 0.05 2 336 27 28 LYS HB2 H 1.987 0.05 2 337 27 28 LYS HB3 H 1.901 0.05 2 338 27 28 LYS HG2 H 1.563 0.05 2 339 27 28 LYS HG3 H 1.607 0.05 2 340 27 28 LYS HD2 H 1.712 0.05 1 341 27 28 LYS HD3 H 1.712 0.05 1 342 27 28 LYS HE2 H 2.991 0.05 1 343 27 28 LYS HE3 H 2.991 0.05 1 344 27 28 LYS C C 179.179 0.5 1 345 27 28 LYS CA C 59.361 0.5 1 346 27 28 LYS CB C 32.298 0.5 1 347 27 28 LYS CG C 25.22 0.5 1 348 27 28 LYS CD C 29.248 0.5 1 349 27 28 LYS CE C 42.089 0.5 1 350 27 28 LYS N N 117.84 0.5 1 351 28 29 LEU H H 7.49 0.05 1 352 28 29 LEU HA H 4.203 0.05 1 353 28 29 LEU HB2 H 1.658 0.05 2 354 28 29 LEU HB3 H 2.082 0.05 2 355 28 29 LEU HG H 1.839 0.05 1 356 28 29 LEU HD1 H 0.923 0.05 2 357 28 29 LEU HD2 H 0.97 0.05 2 358 28 29 LEU C C 179.374 0.5 1 359 28 29 LEU CA C 57.404 0.5 1 360 28 29 LEU CB C 42.61 0.5 1 361 28 29 LEU CG C 26.936 0.5 1 362 28 29 LEU CD1 C 23.447 0.5 2 363 28 29 LEU CD2 C 25.462 0.5 2 364 28 29 LEU N N 119.087 0.5 1 365 29 30 VAL H H 7.839 0.05 1 366 29 30 VAL HA H 4.088 0.05 1 367 29 30 VAL HB H 2.248 0.05 1 368 29 30 VAL HG1 H 1.005 0.05 2 369 29 30 VAL HG2 H 0.938 0.05 2 370 29 30 VAL C C 176.948 0.5 1 371 29 30 VAL CA C 62.957 0.5 1 372 29 30 VAL CB C 32.444 0.5 1 373 29 30 VAL CG1 C 21.917 0.5 2 374 29 30 VAL CG2 C 21.681 0.5 2 375 29 30 VAL N N 114.1 0.5 1 376 30 31 GLY H H 7.9 0.05 1 377 30 31 GLY HA2 H 3.906 0.05 2 378 30 31 GLY HA3 H 4.109 0.05 2 379 30 31 GLY C C 174.808 0.5 1 380 30 31 GLY CA C 45.839 0.5 1 381 30 31 GLY N N 109.329 0.5 1 382 31 32 GLU H H 8.015 0.05 1 383 31 32 GLU HA H 4.372 0.05 1 384 31 32 GLU HB2 H 2.06 0.05 2 385 31 32 GLU HB3 H 1.765 0.05 2 386 31 32 GLU HG2 H 0 0.05 2 387 31 32 GLU HG3 H 2.27 0.05 2 388 31 32 GLU C C 175.553 0.5 1 389 31 32 GLU CA C 56.265 0.5 1 390 31 32 GLU CB C 31.367 0.5 1 391 31 32 GLU CG C 36.723 0.5 1 392 31 32 GLU N N 120.923 0.5 1 393 32 33 ARG H H 8.033 0.05 1 394 32 33 ARG HA H 4.146 0.05 1 395 32 33 ARG HB2 H 1.705 0.05 2 396 32 33 ARG HB3 H 1.846 0.05 2 397 32 33 ARG HG2 H 1.621 0.05 2 398 32 33 ARG HG3 H 1.481 0.05 2 399 32 33 ARG HD2 H 3.204 0.05 2 400 32 33 ARG HD3 H 3.925 0.05 2 401 32 33 ARG CA C 57.501 0.5 1 402 32 33 ARG CB C 31.586 0.5 1 403 32 33 ARG CG C 27.426 0.5 1 404 32 33 ARG CD C 43.451 0.5 1 405 32 33 ARG N N 127.4 0.5 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC HNCA HNcoCA HCCH_COSY CCH-COSY HNCO HAcaNH HAcacoNH CBCAcoNH CBCANH '15N Edited NOESY' '13C Edited NOESY' '13C X-filtered NOESY' 'T1 Relaxation' 'T2 Relaxation' '15N1H HNOE' '15N Edited TOCSY' HNcoHA stop_ loop_ _Sample_label $Sample_1 $Sample_2 $sample_3 $Sample_4 $Sample_5 $Sample_6 $Sample_7 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'molecule 1, Chain B' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 248 1 GLY HA2 H 3.94 0.05 1 2 248 1 GLY HA3 H 3.94 0.05 1 3 248 1 GLY CA C 44.321 0.5 1 4 249 2 CYS H H 8.474 0.05 1 5 249 2 CYS HA H 4.877 0.05 1 6 249 2 CYS HB2 H 2.91 0.05 2 7 249 2 CYS HB3 H 3.363 0.05 2 8 249 2 CYS C C 175.539 0.5 1 9 249 2 CYS CA C 55.178 0.5 1 10 249 2 CYS CB C 41.094 0.5 1 11 249 2 CYS N N 117.971 0.5 1 12 250 3 GLY H H 8.697 0.05 1 13 250 3 GLY HA2 H 3.968 0.05 1 14 250 3 GLY HA3 H 4.141 0.05 1 15 250 3 GLY C C 173.945 0.5 1 16 250 3 GLY CA C 45.428 0.5 1 17 250 3 GLY N N 111.626 0.5 1 18 251 4 LYS H H 8.258 0.05 1 19 251 4 LYS HA H 4.136 0.05 1 20 251 4 LYS HB2 H 1.817 0.05 2 21 251 4 LYS HB3 H 2.027 0.05 2 22 251 4 LYS HG2 H 1.473 0.05 2 23 251 4 LYS HG3 H 1.575 0.05 2 24 251 4 LYS HD2 H 1.671 0.05 1 25 251 4 LYS HD3 H 1.671 0.05 1 26 251 4 LYS HE2 H 2.994 0.05 1 27 251 4 LYS HE3 H 2.994 0.05 1 28 251 4 LYS C C 176.905 0.5 1 29 251 4 LYS CA C 57.72 0.5 1 30 251 4 LYS CB C 34.175 0.5 1 31 251 4 LYS CG C 25.054 0.5 1 32 251 4 LYS CD C 29.545 0.5 1 33 251 4 LYS CE C 42.304 0.5 1 34 251 4 LYS N N 121.661 0.5 1 35 252 5 SER H H 8.309 0.05 1 36 252 5 SER HA H 4.237 0.05 1 37 252 5 SER HB2 H 3.787 0.05 1 38 252 5 SER HB3 H 3.787 0.05 1 39 252 5 SER C C 175.097 0.5 1 40 252 5 SER CA C 62.532 0.5 1 41 252 5 SER CB C 62.752 0.5 1 42 252 5 SER N N 114.676 0.5 1 43 253 6 ILE H H 8.203 0.05 1 44 253 6 ILE HA H 3.711 0.05 1 45 253 6 ILE HB H 1.769 0.05 1 46 253 6 ILE HG12 H 1.105 0.05 2 47 253 6 ILE HG13 H 1.654 0.05 2 48 253 6 ILE HG2 H 0.893 0.05 1 49 253 6 ILE HD1 H 0.905 0.05 1 50 253 6 ILE C C 180.763 0.5 1 51 253 6 ILE CA C 64.649 0.5 1 52 253 6 ILE CB C 37.863 0.5 1 53 253 6 ILE CG1 C 29.465 0.5 1 54 253 6 ILE CG2 C 17.764 0.5 1 55 253 6 ILE CD1 C 13.108 0.5 1 56 253 6 ILE N N 118.979 0.5 1 57 254 7 ASP H H 8.882 0.05 1 58 254 7 ASP HA H 4.309 0.05 1 59 254 7 ASP HB2 H 2.766 0.05 1 60 254 7 ASP HB3 H 2.766 0.05 1 61 254 7 ASP C C 177.111 0.5 1 62 254 7 ASP CA C 57.473 0.5 1 63 254 7 ASP CB C 40.478 0.5 1 64 254 7 ASP N N 120.036 0.5 1 65 255 8 ASP H H 8.359 0.05 1 66 255 8 ASP HA H 4.421 0.05 1 67 255 8 ASP HB2 H 2.758 0.05 2 68 255 8 ASP HB3 H 2.951 0.05 2 69 255 8 ASP C C 177.321 0.5 1 70 255 8 ASP CA C 57.392 0.5 1 71 255 8 ASP CB C 40.466 0.5 1 72 255 8 ASP N N 118.929 0.5 1 73 256 9 LEU H H 7.739 0.05 1 74 256 9 LEU HA H 4.206 0.05 1 75 256 9 LEU HB2 H 1.412 0.05 2 76 256 9 LEU HB3 H 2.078 0.05 2 77 256 9 LEU HG H 1.775 0.05 2 78 256 9 LEU HD1 H 0.987 0.05 2 79 256 9 LEU HD2 H 0.884 0.05 2 80 256 9 LEU C C 176.267 0.5 1 81 256 9 LEU CA C 58.18 0.5 1 82 256 9 LEU CB C 43.286 0.5 1 83 256 9 LEU CG C 28.106 0.5 1 84 256 9 LEU CD1 C 27.117 0.5 1 85 256 9 LEU CD2 C 24.107 0.5 1 86 256 9 LEU N N 122.718 0.5 1 87 257 10 GLU H H 8.888 0.05 1 88 257 10 GLU HA H 4.1 0.05 1 89 257 10 GLU HB2 H 2.091 0.05 2 90 257 10 GLU HB3 H 2.039 0.05 2 91 257 10 GLU HG2 H 2.232 0.05 2 92 257 10 GLU HG3 H 2.539 0.05 2 93 257 10 GLU C C 180.744 0.5 1 94 257 10 GLU CA C 60.366 0.5 1 95 257 10 GLU CB C 29.396 0.5 1 96 257 10 GLU CG C 37.054 0.5 1 97 257 10 GLU N N 120.038 0.5 1 98 258 11 ASP H H 8.345 0.05 1 99 258 11 ASP HA H 4.598 0.05 1 100 258 11 ASP HB2 H 2.745 0.05 2 101 258 11 ASP HB3 H 2.965 0.05 2 102 258 11 ASP C C 179.352 0.5 . 103 258 11 ASP CA C 57.618 0.5 1 104 258 11 ASP CB C 40.493 0.5 1 105 258 11 ASP N N 121.501 0.5 1 106 259 12 GLU H H 8.207 0.05 1 107 259 12 GLU HA H 4.174 0.05 1 108 259 12 GLU HB2 H 2.164 0.05 2 109 259 12 GLU HB3 H 2.24 0.05 2 110 259 12 GLU HG2 H 2.334 0.05 2 111 259 12 GLU HG3 H 2.512 0.05 2 112 259 12 GLU C C 179.477 0.5 1 113 259 12 GLU CA C 59.937 0.5 1 114 259 12 GLU CB C 29.62 0.5 1 115 259 12 GLU CG C 36.724 0.5 1 116 259 12 GLU N N 123.194 0.5 1 117 260 13 LEU H H 8.897 0.05 1 118 260 13 LEU HA H 4.001 0.05 1 119 260 13 LEU HB2 H 1.707 0.05 2 120 260 13 LEU HB3 H 1.922 0.05 2 121 260 13 LEU HG H 1.616 0.05 2 122 260 13 LEU HD1 H 0.924 0.05 2 123 260 13 LEU HD2 H 0.939 0.05 2 124 260 13 LEU C C 178.459 0.5 1 125 260 13 LEU CA C 58.517 0.5 1 126 260 13 LEU CB C 41.984 0.5 1 127 260 13 LEU CG C 27.57 0.5 1 128 260 13 LEU CD1 C 24.431 0.5 1 129 260 13 LEU CD2 C 25.751 0.5 1 130 260 13 LEU N N 122.137 0.5 1 131 261 14 TYR H H 8.38 0.05 1 132 261 14 TYR HA H 4.193 0.05 1 133 261 14 TYR HB2 H 3.25 0.05 1 134 261 14 TYR HB3 H 3.25 0.05 1 135 261 14 TYR HD1 H 7.206 0.05 1 136 261 14 TYR HD2 H 7.206 0.05 1 137 261 14 TYR HE1 H 6.832 0.05 1 138 261 14 TYR HE2 H 6.832 0.05 1 139 261 14 TYR C C 176.588 0.5 1 140 261 14 TYR CA C 61.799 0.5 1 141 261 14 TYR CB C 38.305 0.5 1 142 261 14 TYR N N 121.072 0.5 1 143 262 15 ALA H H 8.157 0.05 1 144 262 15 ALA HA H 4.022 0.05 1 145 262 15 ALA HB H 1.582 0.05 1 146 262 15 ALA C C 176.731 0.5 1 147 262 15 ALA CA C 55.285 0.5 1 148 262 15 ALA CB C 18.241 0.5 1 149 262 15 ALA N N 121.057 0.5 1 150 263 16 GLN H H 8.526 0.05 1 151 263 16 GLN HA H 3.879 0.05 1 152 263 16 GLN HB2 H 2.226 0.05 2 153 263 16 GLN HB3 H 2.249 0.05 2 154 263 16 GLN HG2 H 2.419 0.05 2 155 263 16 GLN HG3 H 2.38 0.05 2 156 263 16 GLN HE21 H 6.531 0.05 2 157 263 16 GLN HE22 H 7.718 0.05 2 158 263 16 GLN C C 177.939 0.5 1 159 263 16 GLN CA C 58.345 0.5 1 160 263 16 GLN CB C 28.034 0.5 1 161 263 16 GLN CG C 33.877 0.5 1 162 263 16 GLN N N 118.936 0.5 1 163 263 16 GLN NE2 N 112.628 0.5 1 164 264 17 LYS H H 8.494 0.05 1 165 264 17 LYS HA H 4.061 0.05 1 166 264 17 LYS HB2 H 1.893 0.05 2 167 264 17 LYS HB3 H 1.984 0.05 2 168 264 17 LYS HG2 H 1.302 0.05 2 169 264 17 LYS HG3 H 1.645 0.05 2 170 264 17 LYS HD2 H 1.681 0.05 2 171 264 17 LYS HD3 H 1.677 0.05 2 172 264 17 LYS HE2 H 2.839 0.05 2 173 264 17 LYS HE3 H 2.932 0.05 2 174 264 17 LYS C C 180.243 0.5 1 175 264 17 LYS CA C 60.653 0.5 1 176 264 17 LYS CB C 32.221 0.5 1 177 264 17 LYS CG C 26.591 0.5 1 178 264 17 LYS CD C 29.861 0.5 1 179 264 17 LYS CE C 42.327 0.5 1 180 264 17 LYS N N 122.663 0.5 1 181 265 18 LEU H H 7.92 0.05 1 182 265 18 LEU HA H 4.072 0.05 1 183 265 18 LEU HB2 H 1.488 0.05 2 184 265 18 LEU HB3 H 1.788 0.05 2 185 265 18 LEU HG H 1.465 0.05 2 186 265 18 LEU HD1 H 0.772 0.05 2 187 265 18 LEU HD2 H 0.782 0.05 2 188 265 18 LEU C C 180.503 0.5 1 189 265 18 LEU CA C 58.114 0.5 1 190 265 18 LEU CB C 41.728 0.5 1 191 265 18 LEU CG C 26.753 0.5 1 192 265 18 LEU CD1 C 25.463 0.5 1 193 265 18 LEU CD2 C 22.897 0.5 1 194 265 18 LEU N N 121.436 0.5 1 195 266 19 LYS H H 7.872 0.05 1 196 266 19 LYS HA H 4.176 0.05 1 197 266 19 LYS HB2 H 1.86 0.05 2 198 266 19 LYS HB3 H 2.002 0.05 2 199 266 19 LYS HG2 H 1.576 0.05 2 200 266 19 LYS HG3 H 1.406 0.05 2 201 266 19 LYS HD2 H 1.444 0.05 2 202 266 19 LYS HD3 H 1.722 0.05 2 203 266 19 LYS HE2 H 2.667 0.05 2 204 266 19 LYS HE3 H 2.637 0.05 2 205 266 19 LYS C C 176.76 0.5 1 206 266 19 LYS CA C 59.456 0.5 1 207 266 19 LYS CB C 32.517 0.5 1 208 266 19 LYS CG C 25.293 0.5 1 209 266 19 LYS CD C 29.525 0.5 1 210 266 19 LYS CE C 41.738 0.5 1 211 266 19 LYS N N 121.428 0.5 1 212 267 20 TYR H H 8.404 0.05 1 213 267 20 TYR HA H 4.27 0.05 1 214 267 20 TYR HB2 H 3.244 0.05 2 215 267 20 TYR HB3 H 3.479 0.05 2 216 267 20 TYR HD1 H 7.08 0.05 1 217 267 20 TYR HD2 H 7.08 0.05 1 218 267 20 TYR HE1 H 6.778 0.05 1 219 267 20 TYR HE2 H 6.778 0.05 1 220 267 20 TYR C C 177.567 0.5 1 221 267 20 TYR CA C 61.938 0.5 1 222 267 20 TYR CB C 38.386 0.5 1 223 267 20 TYR N N 121.267 0.5 1 224 268 21 LYS H H 8.251 0.05 1 225 268 21 LYS HA H 4.027 0.05 1 226 268 21 LYS HB2 H 2.018 0.05 1 227 268 21 LYS HB3 H 2.018 0.05 1 228 268 21 LYS HG2 H 1.448 0.05 2 229 268 21 LYS HG3 H 1.592 0.05 2 230 268 21 LYS HD2 H 1.701 0.05 1 231 268 21 LYS HD3 H 1.701 0.05 1 232 268 21 LYS HE2 H 2.824 0.05 2 233 268 21 LYS HE3 H 3.017 0.05 2 234 268 21 LYS C C 177.567 0.5 1 235 268 21 LYS CA C 59.62 0.5 1 236 268 21 LYS CB C 32.746 0.5 1 237 268 21 LYS CG C 24.981 0.5 1 238 268 21 LYS CD C 29.706 0.5 1 239 268 21 LYS CE C 42.255 0.5 1 240 268 21 LYS N N 121.798 0.5 1 241 269 22 ALA H H 7.77 0.05 1 242 269 22 ALA HA H 4.236 0.05 1 243 269 22 ALA HB H 1.562 0.05 1 244 269 22 ALA C C 180.951 0.5 . 245 269 22 ALA CA C 55.244 0.5 1 246 269 22 ALA CB C 18.303 0.5 1 247 269 22 ALA N N 120.264 0.5 1 248 270 23 ILE H H 8.004 0.05 1 249 270 23 ILE HA H 4.187 0.05 1 250 270 23 ILE HB H 1.899 0.05 1 251 270 23 ILE HG12 H 1.231 0.05 2 252 270 23 ILE HG13 H 1.562 0.05 2 253 270 23 ILE HG2 H 0.877 0.05 1 254 270 23 ILE HD1 H 0.684 0.05 1 255 270 23 ILE C C 177.305 0.5 1 256 270 23 ILE CA C 63.975 0.5 1 257 270 23 ILE CB C 37.408 0.5 1 258 270 23 ILE CG1 C 29.618 0.5 1 259 270 23 ILE CG2 C 18.477 0.5 1 260 270 23 ILE CD1 C 13.179 0.5 1 261 270 23 ILE N N 119.464 0.5 1 262 271 24 SER H H 8.194 0.05 1 263 271 24 SER HA H 4.356 0.05 1 264 271 24 SER HB2 H 3.742 0.05 2 265 271 24 SER HB3 H 3.767 0.05 2 266 271 24 SER C C 177.523 0.5 1 267 271 24 SER CA C 61.995 0.5 1 268 271 24 SER CB C 62.654 0.5 1 269 271 24 SER N N 118.769 0.5 1 270 272 25 GLU H H 8.254 0.05 1 271 272 25 GLU HA H 4.121 0.05 1 272 272 25 GLU HB2 H 2.032 0.05 2 273 272 25 GLU HB3 H 2.235 0.05 2 274 272 25 GLU HG2 H 2.51 0.05 2 275 272 25 GLU HG3 H 2.274 0.05 2 276 272 25 GLU C C 179.127 0.5 1 277 272 25 GLU CA C 59.212 0.5 1 278 272 25 GLU CB C 29.593 0.5 1 279 272 25 GLU CG C 36.795 0.5 1 280 272 25 GLU N N 121.781 0.5 1 281 273 26 GLU H H 7.8 0.05 1 282 273 26 GLU HA H 4.095 0.05 1 283 273 26 GLU HB2 H 2.226 0.05 2 284 273 26 GLU HB3 H 2.171 0.05 2 285 273 26 GLU HG2 H 2.257 0.05 2 286 273 26 GLU HG3 H 2.466 0.05 2 287 273 26 GLU C C 179.938 0.5 1 288 273 26 GLU CA C 59.645 0.5 1 289 273 26 GLU CB C 29.712 0.5 1 290 273 26 GLU CG C 36.702 0.5 1 291 273 26 GLU N N 121.247 0.5 1 292 274 27 LEU H H 8.548 0.05 1 293 274 27 LEU HA H 4.111 0.05 1 294 274 27 LEU HB2 H 1.353 0.05 2 295 274 27 LEU HB3 H 2.015 0.05 2 296 274 27 LEU HG H 1.644 0.05 2 297 274 27 LEU HD1 H 0.848 0.05 2 298 274 27 LEU HD2 H 0.923 0.05 2 299 274 27 LEU C C 177.596 0.5 1 300 274 27 LEU CA C 58.214 0.5 1 301 274 27 LEU CB C 41.504 0.5 1 302 274 27 LEU CG C 27.043 0.5 1 303 274 27 LEU CD1 C 23.651 0.5 1 304 274 27 LEU CD2 C 25.61 0.5 1 305 274 27 LEU N N 122.284 0.5 1 306 275 28 ASP H H 8.056 0.05 1 307 275 28 ASP HA H 4.357 0.05 1 308 275 28 ASP HB2 H 2.761 0.05 2 309 275 28 ASP HB3 H 2.662 0.05 2 310 275 28 ASP C C 177.596 0.5 1 311 275 28 ASP CA C 57.752 0.5 1 312 275 28 ASP CB C 41.041 0.5 1 313 275 28 ASP N N 119.07 0.5 1 314 276 29 HIS H H 8.054 0.05 1 315 276 29 HIS HA H 4.366 0.05 1 316 276 29 HIS HB2 H 3.316 0.05 1 317 276 29 HIS HB3 H 3.316 0.05 1 318 276 29 HIS HD2 H 7.253 0.05 2 319 276 29 HIS C C 176.915 0.5 1 320 276 29 HIS CA C 58.53 0.5 1 321 276 29 HIS CB C 29.225 0.5 1 322 276 29 HIS N N 116.319 0.5 2 323 277 30 ALA H H 8.209 0.05 1 324 277 30 ALA HA H 4.207 0.05 1 325 277 30 ALA HB H 1.49 0.05 1 326 277 30 ALA C C 177.034 0.5 1 327 277 30 ALA CA C 54.872 0.5 1 328 277 30 ALA CB C 18.507 0.5 1 329 277 30 ALA N N 122.797 0.5 1 330 278 31 LEU H H 8.233 0.05 1 331 278 31 LEU HA H 4.232 0.05 1 332 278 31 LEU HB2 H 1.548 0.05 1 333 278 31 LEU HB3 H 1.84 0.05 2 334 278 31 LEU HG H 1.823 0.05 2 335 278 31 LEU HD1 H 0.894 0.05 2 336 278 31 LEU HD2 H 0.918 0.05 2 337 278 31 LEU C C 179.4 0.5 1 338 278 31 LEU CA C 56.591 0.5 1 339 278 31 LEU CB C 42.018 0.5 1 340 278 31 LEU CG C 27.042 0.5 1 341 278 31 LEU CD1 C 22.988 0.5 1 342 278 31 LEU CD2 C 25.664 0.5 1 343 278 31 LEU N N 117.044 0.5 2 344 279 32 LYS H H 7.796 0.05 1 345 279 32 LYS HA H 4.165 0.05 1 346 279 32 LYS HB2 H 1.875 0.05 1 347 279 32 LYS HB3 H 1.875 0.05 1 348 279 32 LYS HG2 H 1.464 0.05 2 349 279 32 LYS HG3 H 1.526 0.05 2 350 279 32 LYS HD2 H 1.669 0.05 2 351 279 32 LYS HD3 H 1.466 0.05 2 352 279 32 LYS HE2 H 2.984 0.05 1 353 279 32 LYS HE3 H 2.984 0.05 1 354 279 32 LYS C C 177.778 0.5 1 355 279 32 LYS CA C 58.173 0.5 1 356 279 32 LYS CB C 32.807 0.5 1 357 279 32 LYS CG C 25.25 0.5 1 358 279 32 LYS CD C 29.355 0.5 1 359 279 32 LYS CE C 42.284 0.5 1 360 279 32 LYS N N 120.312 0.5 2 361 280 33 ASP H H 8.202 0.05 1 362 280 33 ASP HA H 4.608 0.05 1 363 280 33 ASP HB2 H 2.714 0.05 1 364 280 33 ASP HB3 H 2.775 0.05 2 365 280 33 ASP C C 177.338 0.5 1 366 280 33 ASP CA C 55.449 0.5 1 367 280 33 ASP CB C 40.999 0.5 1 368 280 33 ASP N N 120.341 0.5 2 369 281 34 MET H H 8.13 0.05 1 370 281 34 MET HA H 4.513 0.05 1 371 281 34 MET HB2 H 2.147 0.05 1 372 281 34 MET HB3 H 2.208 0.05 2 373 281 34 MET HG2 H 2.614 0.05 2 374 281 34 MET HG3 H 2.706 0.05 2 375 281 34 MET HE H 2.107 0.05 1 376 281 34 MET C C 176.933 0.5 1 377 281 34 MET CA C 56.437 0.5 1 378 281 34 MET CB C 33.048 0.5 1 379 281 34 MET CG C 32.406 0.5 1 380 281 34 MET CE C 17.231 0.5 1 381 281 34 MET N N 119.925 0.5 2 382 282 35 THR H H 8.136 0.05 1 383 282 35 THR HA H 4.376 0.05 1 384 282 35 THR HB H 4.313 0.05 1 385 282 35 THR HG2 H 1.265 0.05 1 386 282 35 THR C C 174.787 0.5 1 387 282 35 THR CA C 62.621 0.5 1 388 282 35 THR CB C 69.908 0.5 1 389 282 35 THR CG2 C 21.755 0.5 1 390 282 35 THR N N 113.876 0.5 2 391 283 36 SER H H 8.226 0.05 1 392 283 36 SER HA H 4.56 0.05 1 393 283 36 SER HB2 H 3.912 0.05 1 394 283 36 SER HB3 H 3.912 0.05 1 395 283 36 SER C C 173.692 0.5 1 396 283 36 SER CA C 58.515 0.5 1 397 283 36 SER CB C 64.03 0.5 1 398 283 36 SER N N 118.932 0.5 2 399 284 37 ILE H H 7.772 0.05 1 400 284 37 ILE HA H 4.092 0.05 1 401 284 37 ILE HB H 1.867 0.05 1 402 284 37 ILE HG12 H 1.177 0.05 2 403 284 37 ILE HG13 H 1.452 0.05 2 404 284 37 ILE HG2 H 0.912 0.05 1 405 284 37 ILE HD1 H 0.892 0.05 1 406 284 37 ILE CA C 63.256 0.5 1 407 284 37 ILE CB C 39.618 0.5 1 408 284 37 ILE CG1 C 27.455 0.5 1 409 284 37 ILE CG2 C 18.154 0.5 1 410 284 37 ILE CD1 C 13.877 0.5 1 411 284 37 ILE N N 126.876 0.5 2 stop_ save_