data_19789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N domain of cardiac troponin C bound to the switch fragment of fast skeletal troponin I at pH 6 ; _BMRB_accession_number 19789 _BMRB_flat_file_name bmr19789.str _Entry_type original _Submission_date 2014-02-11 _Accession_date 2014-02-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robertson Ian M. . 2 Pineda-Sanabria Sandra E. . 3 Holmes Peter C. . 4 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 296 "13C chemical shifts" 94 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update BMRB 'update entry citation' 2014-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformation of the critical pH sensitive region of troponin depends upon a single residue in troponin I.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24333682 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robertson Ian M. . 2 Pineda-Sanabria Sandra E. . 3 Holmes Peter C. . 4 Sykes Brian D. . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N domain of cardiac troponin C bound to the switch fragment of fast skeletal troponin I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cNTnC $cNTnC sTnI(115-131) $sTnI(115-131) entity_CA $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cNTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cNTnC _Molecular_mass 10070.361 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 ASP 4 4 ILE 5 5 TYR 6 6 LYS 7 7 ALA 8 8 ALA 9 9 VAL 10 10 GLU 11 11 GLN 12 12 LEU 13 13 THR 14 14 GLU 15 15 GLU 16 16 GLN 17 17 LYS 18 18 ASN 19 19 GLU 20 20 PHE 21 21 LYS 22 22 ALA 23 23 ALA 24 24 PHE 25 25 ASP 26 26 ILE 27 27 PHE 28 28 VAL 29 29 LEU 30 30 GLY 31 31 ALA 32 32 GLU 33 33 ASP 34 34 GLY 35 35 CYS 36 36 ILE 37 37 SER 38 38 THR 39 39 LYS 40 40 GLU 41 41 LEU 42 42 GLY 43 43 LYS 44 44 VAL 45 45 MET 46 46 ARG 47 47 MET 48 48 LEU 49 49 GLY 50 50 GLN 51 51 ASN 52 52 PRO 53 53 THR 54 54 PRO 55 55 GLU 56 56 GLU 57 57 LEU 58 58 GLN 59 59 GLU 60 60 MET 61 61 ILE 62 62 ASP 63 63 GLU 64 64 VAL 65 65 ASP 66 66 GLU 67 67 ASP 68 68 GLY 69 69 SER 70 70 GLY 71 71 THR 72 72 VAL 73 73 ASP 74 74 PHE 75 75 ASP 76 76 GLU 77 77 PHE 78 78 LEU 79 79 VAL 80 80 MET 81 81 MET 82 82 VAL 83 83 ARG 84 84 CYS 85 85 MET 86 86 LYS 87 87 ASP 88 88 ASP 89 89 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 15385 F104W 100.00 161 97.75 97.75 5.79e-53 BMRB 15388 F153W 100.00 161 97.75 97.75 5.79e-53 BMRB 15400 F153(FTR) 100.00 161 97.75 97.75 4.97e-53 BMRB 15427 F104(FTR) 100.00 161 97.75 97.75 5.79e-53 BMRB 16190 cNTnC 100.00 89 97.75 97.75 7.20e-54 BMRB 16752 TnC 100.00 161 100.00 100.00 5.72e-55 BMRB 17103 cNTnC 100.00 89 100.00 100.00 1.08e-55 BMRB 25034 cChimera 100.00 141 98.88 98.88 3.46e-55 BMRB 25035 cChimeraX 100.00 141 98.88 98.88 2.91e-55 BMRB 25120 cTnC 100.00 161 97.75 97.75 5.92e-53 BMRB 25495 cNTnC 100.00 89 100.00 100.00 1.08e-55 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 97.75 161 97.70 97.70 1.54e-51 PDB 1AP4 "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" 100.00 89 100.00 100.00 1.08e-55 PDB 1DTL "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" 100.00 161 97.75 97.75 5.98e-53 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 97.75 97.75 5.98e-53 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 97.75 97.75 5.98e-53 PDB 1LA0 "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" 100.00 161 100.00 100.00 5.72e-55 PDB 1LXF "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" 100.00 89 100.00 100.00 1.08e-55 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 100.00 89 100.00 100.00 1.08e-55 PDB 1SPY "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" 100.00 89 100.00 100.00 1.08e-55 PDB 1WRK "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" 98.88 88 97.73 97.73 4.70e-53 PDB 1WRL "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" 98.88 88 97.73 97.73 4.70e-53 PDB 2CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 97.75 89 97.70 97.70 1.47e-52 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 100.00 161 97.75 97.75 5.79e-53 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 100.00 161 97.75 97.75 5.79e-53 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 100.00 161 97.75 97.75 4.97e-53 PDB 2JTZ "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" 100.00 161 97.75 97.75 4.97e-53 PDB 2JXL "Solution Structure Of Cardiac N-Domain Troponin C Mutant F77w-V82a" 100.00 89 97.75 98.88 1.22e-54 PDB 2KFX "Structure Of The N-Terminal Domain Of Human Cardiac Troponin C Bound To Calcium Ion And To The Inhibitor W7" 100.00 89 97.75 97.75 7.20e-54 PDB 2KGB "Nmr Solution Of The Regulatory Domain Cardiac F77w-Troponin C In Complex With The Cardiac Troponin I 144-163 Switch Peptide" 100.00 89 98.88 100.00 3.05e-55 PDB 2KRD "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" 100.00 89 100.00 100.00 1.08e-55 PDB 2L1R "The Structure Of The Calcium-Sensitizer, Dfbp-O, In Complex With The N-Domain Of Troponin C And The Switch Region Of Troponin I" 100.00 89 100.00 100.00 1.08e-55 PDB 2MKP "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" 100.00 89 100.00 100.00 1.08e-55 PDB 2MZP "Structure And Dynamics Of The Acidosis-resistant A162h Mutant Of The Switch Region Of Troponin I Bound To The Regulatory Domain" 100.00 89 100.00 100.00 1.08e-55 PDB 3SD6 "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.4 Resolution." 100.00 89 100.00 100.00 1.08e-55 PDB 3SWB "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium At 1.7 A Resolution" 100.00 89 100.00 100.00 1.08e-55 PDB 4GJE "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" 100.00 89 100.00 100.00 1.08e-55 PDB 4GJF "Crystal Structure Of The Amino-terminal Domain Of Human Cardiac Troponin C Mutant L29q In Complex With Cadmium" 100.00 89 98.88 98.88 9.48e-55 DBJ BAA02369 "cardiac troponin C [Gallus gallus]" 100.00 161 100.00 100.00 5.72e-55 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 100.00 161 100.00 100.00 5.25e-55 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 100.00 161 100.00 100.00 5.25e-55 EMBL CAG46663 "TNNC1 [Homo sapiens]" 100.00 161 100.00 100.00 5.25e-55 EMBL CAG46683 "TNNC1 [Homo sapiens]" 100.00 161 100.00 100.00 5.25e-55 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 100.00 161 100.00 100.00 5.25e-55 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 100.00 161 100.00 100.00 5.19e-55 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 100.00 161 100.00 100.00 5.19e-55 GB AAA48654 "slow muscle troponin C [Gallus gallus]" 100.00 161 100.00 100.00 5.72e-55 GB AAA49502 "troponin C, partial [Coturnix coturnix]" 100.00 160 97.75 98.88 2.87e-52 PIR S07450 "troponin C - quail [Phasianidae gen. sp.]" 100.00 161 98.88 100.00 1.28e-54 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 100.00 161 100.00 100.00 5.25e-55 PRF 1403394A "slow/cardiac troponin C [Phasianidae gen. sp.]" 100.00 161 98.88 100.00 1.28e-54 PRF 1510257A "troponin C" 100.00 161 100.00 100.00 5.08e-55 PRF 750650A "troponin c,cardiac" 100.00 161 100.00 100.00 5.08e-55 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 100.00 161 100.00 100.00 5.19e-55 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 100.00 100.00 5.08e-55 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 100.00 161 100.00 100.00 5.08e-55 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 100.00 161 100.00 100.00 5.08e-55 REF NP_001291793 "troponin C type 1 (slow) [Ailuropoda melanoleuca]" 100.00 161 100.00 100.00 5.72e-55 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.25e-55 SP P05936 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 98.88 100.00 1.28e-54 SP P09860 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.72e-55 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.19e-55 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.08e-55 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 100.00 100.00 5.08e-55 stop_ save_ save_sTnI(115-131) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sTnI(115-131) _Molecular_mass 1862.297 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence RMSADAMLKALLGSKHK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 115 ARG 2 116 MET 3 117 SER 4 118 ALA 5 119 ASP 6 120 ALA 7 121 MET 8 122 LEU 9 123 LYS 10 124 ALA 11 125 LEU 12 126 LEU 13 127 GLY 14 128 SER 15 129 LYS 16 130 HIS 17 131 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 4401 TnI_peptide 100.00 53 100.00 100.00 2.22e-01 PDB 2MKP "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" 100.00 17 100.00 100.00 3.90e-01 EMBL CAA32392 "troponin I [Oryctolagus cuniculus]" 100.00 182 100.00 100.00 5.24e-01 EMBL CAB59981 "fast skeletal muscle troponin I [Homo sapiens]" 100.00 182 100.00 100.00 4.88e-01 EMBL CAF89916 "unnamed protein product [Tetraodon nigroviridis]" 94.12 567 100.00 100.00 4.19e+00 EMBL CAF89918 "unnamed protein product [Tetraodon nigroviridis]" 94.12 297 100.00 100.00 2.90e+00 EMBL CAF89919 "unnamed protein product, partial [Tetraodon nigroviridis]" 94.12 172 100.00 100.00 1.60e+00 GB AAA19813 "troponin I [Homo sapiens]" 100.00 182 100.00 100.00 4.88e-01 GB AAA31490 "troponin I [Oryctolagus cuniculus]" 100.00 182 100.00 100.00 5.24e-01 GB AAA40485 "troponin I [Mus musculus]" 100.00 182 100.00 100.00 4.93e-01 GB AAA42149 "troponin I [Rattus norvegicus]" 100.00 182 100.00 100.00 5.08e-01 GB AAB26824 "troponin I [Oryctolagus cuniculus]" 100.00 182 100.00 100.00 5.24e-01 PRF 1914142A "troponin I" 100.00 182 100.00 100.00 5.24e-01 REF NP_001027530 "troponin I, fast skeletal muscle [Sus scrofa]" 100.00 182 100.00 100.00 5.74e-01 REF NP_001076252 "troponin I, fast skeletal muscle [Oryctolagus cuniculus]" 100.00 182 100.00 100.00 5.24e-01 REF NP_001139301 "troponin I, fast skeletal muscle isoform 1 [Homo sapiens]" 100.00 182 100.00 100.00 4.88e-01 REF NP_001139313 "troponin I, fast skeletal muscle isoform 2 [Homo sapiens]" 100.00 182 100.00 100.00 4.88e-01 REF NP_001162377 "troponin I, fast skeletal muscle [Papio anubis]" 100.00 161 100.00 100.00 3.94e-01 SP P02643 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Oryctolagus cuniculus]" 100.00 182 100.00 100.00 5.24e-01 SP P13412 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Mus musculus]" 100.00 182 100.00 100.00 4.93e-01 SP P27768 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Rattus norvegicus]" 100.00 182 100.00 100.00 5.08e-01 SP P48788 "RecName: Full=Troponin I, fast skeletal muscle; AltName: Full=Troponin I, fast-twitch isoform [Homo sapiens]" 100.00 182 100.00 100.00 4.88e-01 TPG DAA13498 "TPA: troponin I type 2 (skeletal, fast) [Bos taurus]" 100.00 182 100.00 100.00 5.29e-01 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cNTnC human 9606 Eukaryota Metazoa Homo sapiens $sTnI(115-131) human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $cNTnC 'recombinant technology' . Escherichia coli . pET-3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cNTnC . mM 0.2 0.3 '[U-95% 13C; U-95% 15N]' $sTnI(115-131) . mM 2 2.5 'natural abundance' DSS 0.25 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' $entity_CA 10 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.00 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cNTnC _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET CE C 16.826 0.30 1 2 1 1 MET HE H 2.072 0.05 1 3 3 3 ASP N N 122.928 0.50 1 4 3 3 ASP H H 8.538 0.05 1 5 3 3 ASP HA H 4.466 0.05 1 6 3 3 ASP HB2 H 2.689 0.05 1 7 4 4 ILE N N 119.305 0.50 1 8 4 4 ILE H H 8.236 0.05 1 9 4 4 ILE CA C 63.825 0.30 1 10 4 4 ILE HA H 3.911 0.05 1 11 4 4 ILE CB C 37.641 0.30 1 12 4 4 ILE HB H 1.656 0.05 1 13 4 4 ILE CG1 C 27.015 0.30 1 14 4 4 ILE HG12 H 0.934 0.05 2 15 4 4 ILE CD1 C 13.371 0.30 1 16 4 4 ILE HD1 H 0.686 0.05 1 17 4 4 ILE CG2 C 17.092 0.30 1 18 4 4 ILE HG2 H 0.568 0.05 1 19 5 5 TYR N N 120.903 0.50 1 20 5 5 TYR H H 7.618 0.05 1 21 6 6 LYS N N 120.946 0.50 1 22 6 6 LYS H H 7.894 0.05 1 23 7 7 ALA N N 120.284 0.50 1 24 7 7 ALA H H 7.934 0.05 1 25 7 7 ALA CB C 18.003 0.30 1 26 7 7 ALA HB H 1.401 0.05 1 27 8 8 ALA N N 119.988 0.50 1 28 8 8 ALA H H 7.501 0.05 1 29 8 8 ALA CB C 18.400 0.30 1 30 8 8 ALA HB H 1.551 0.05 1 31 9 9 VAL N N 119.175 0.50 1 32 9 9 VAL H H 8.077 0.05 1 33 9 9 VAL CA C 66.376 0.30 1 34 9 9 VAL HA H 3.560 0.05 1 35 9 9 VAL CB C 31.756 0.30 1 36 9 9 VAL HB H 2.207 0.05 1 37 9 9 VAL CG2 C 23.388 0.30 2 38 9 9 VAL HG2 H 0.977 0.05 2 39 9 9 VAL CG1 C 22.002 0.30 2 40 9 9 VAL HG1 H 0.919 0.05 2 41 10 10 GLU N N 118.387 0.50 1 42 10 10 GLU H H 7.802 0.05 1 43 10 10 GLU HA H 4.117 0.05 1 44 10 10 GLU HG2 H 2.477 0.05 2 45 10 10 GLU HG3 H 2.326 0.05 2 46 11 11 GLN N N 114.922 0.50 1 47 11 11 GLN H H 7.377 0.05 1 48 12 12 LEU N N 120.676 0.50 1 49 12 12 LEU H H 7.388 0.05 1 50 12 12 LEU CA C 55.203 0.30 1 51 12 12 LEU HA H 4.519 0.05 1 52 12 12 LEU CB C 43.094 0.30 1 53 12 12 LEU HB2 H 1.966 0.05 2 54 12 12 LEU HB3 H 1.445 0.05 2 55 12 12 LEU CD1 C 23.093 0.30 2 56 12 12 LEU HD1 H 0.897 0.05 2 57 12 12 LEU CD2 C 27.342 0.30 2 58 12 12 LEU HD2 H 0.927 0.05 2 59 13 13 THR N N 113.723 0.50 1 60 13 13 THR H H 8.875 0.05 1 61 13 13 THR CA C 60.944 0.30 1 62 13 13 THR HA H 4.438 0.05 1 63 13 13 THR HB H 4.831 0.05 1 64 13 13 THR CG2 C 22.070 0.30 1 65 13 13 THR HG2 H 1.393 0.05 1 66 14 14 GLU N N 121.739 0.50 1 67 14 14 GLU H H 9.003 0.05 1 68 14 14 GLU HG2 H 2.372 0.05 2 69 15 15 GLU N N 117.808 0.50 1 70 15 15 GLU H H 8.538 0.05 1 71 15 15 GLU HA H 4.078 0.05 1 72 15 15 GLU HG2 H 2.330 0.05 2 73 16 16 GLN N N 119.080 0.50 1 74 16 16 GLN H H 7.875 0.05 1 75 16 16 GLN CA C 59.022 0.30 1 76 16 16 GLN HA H 3.907 0.05 1 77 16 16 GLN CG C 34.915 0.30 1 78 17 17 LYS N N 118.934 0.50 1 79 17 17 LYS H H 8.650 0.05 1 80 18 18 ASN CA C 56.041 0.30 1 81 18 18 ASN HA H 4.557 0.05 1 82 18 18 ASN CB C 37.848 0.30 1 83 18 18 ASN HB2 H 3.021 0.05 2 84 18 18 ASN HB3 H 2.823 0.05 2 85 19 19 GLU N N 123.449 0.50 1 86 19 19 GLU H H 8.131 0.05 1 87 19 19 GLU CA C 60.157 0.30 1 88 19 19 GLU HA H 4.182 0.05 1 89 19 19 GLU CB C 29.385 0.30 1 90 19 19 GLU HB2 H 2.061 0.05 2 91 19 19 GLU CG C 36.692 0.30 1 92 19 19 GLU HG2 H 2.542 0.05 2 93 19 19 GLU HG3 H 2.186 0.05 2 94 20 20 PHE N N 117.873 0.50 1 95 20 20 PHE H H 8.645 0.05 1 96 21 21 LYS N N 122.555 0.50 1 97 21 21 LYS H H 8.781 0.05 1 98 22 22 ALA N N 121.657 0.50 1 99 22 22 ALA H H 7.844 0.05 1 100 22 22 ALA CB C 17.683 0.30 1 101 22 22 ALA HB H 1.581 0.05 1 102 23 23 ALA N N 119.044 0.50 1 103 23 23 ALA H H 8.141 0.05 1 104 23 23 ALA CB C 18.439 0.30 1 105 23 23 ALA HB H 1.781 0.05 1 106 24 24 PHE N N 121.051 0.50 1 107 24 24 PHE H H 8.942 0.05 1 108 25 25 ASP N N 116.425 0.50 1 109 25 25 ASP H H 8.546 0.05 1 110 26 26 ILE N N 119.584 0.50 1 111 26 26 ILE H H 7.314 0.05 1 112 26 26 ILE HA H 3.733 0.05 1 113 26 26 ILE CB C 37.861 0.30 1 114 26 26 ILE HB H 1.937 0.05 1 115 26 26 ILE CG1 C 28.780 0.30 1 116 26 26 ILE HG12 H 1.111 0.05 2 117 26 26 ILE CD1 C 13.543 0.30 1 118 26 26 ILE HD1 H 0.816 0.05 1 119 26 26 ILE CG2 C 17.368 0.30 1 120 26 26 ILE HG2 H 0.717 0.05 1 121 27 27 PHE N N 120.837 0.50 1 122 27 27 PHE H H 8.103 0.05 1 123 28 28 VAL N N 107.855 0.50 1 124 28 28 VAL H H 7.555 0.05 1 125 28 28 VAL CA C 61.754 0.30 1 126 28 28 VAL HA H 3.999 0.05 1 127 28 28 VAL CB C 31.509 0.30 1 128 28 28 VAL HB H 1.885 0.05 1 129 28 28 VAL CG2 C 19.195 0.30 2 130 28 28 VAL HG2 H 0.601 0.05 2 131 28 28 VAL CG1 C 21.369 0.30 2 132 28 28 VAL HG1 H 0.107 0.05 2 133 29 29 LEU N N 125.187 0.50 1 134 29 29 LEU H H 7.229 0.05 1 135 29 29 LEU CB C 41.403 0.30 1 136 29 29 LEU HB2 H 1.775 0.05 2 137 29 29 LEU HB3 H 1.592 0.05 2 138 29 29 LEU CG C 26.644 0.30 1 139 29 29 LEU CD1 C 24.213 0.30 2 140 29 29 LEU HD1 H 0.883 0.05 2 141 29 29 LEU CD2 C 24.849 0.30 2 142 29 29 LEU HD2 H 0.941 0.05 2 143 30 30 GLY N N 111.816 0.50 1 144 30 30 GLY H H 8.799 0.05 1 145 31 31 ALA N N 124.151 0.50 1 146 31 31 ALA H H 7.946 0.05 1 147 31 31 ALA CB C 19.773 0.30 1 148 31 31 ALA HB H 1.496 0.05 1 149 32 32 GLU N N 124.621 0.50 1 150 32 32 GLU H H 9.102 0.05 1 151 32 32 GLU HA H 4.085 0.05 1 152 32 32 GLU HB2 H 2.051 0.05 1 153 32 32 GLU HG2 H 2.342 0.05 2 154 33 33 ASP N N 115.935 0.50 1 155 33 33 ASP H H 8.199 0.05 1 156 33 33 ASP HA H 4.734 0.05 1 157 33 33 ASP HB2 H 2.638 0.05 1 158 34 34 GLY N N 105.713 0.50 1 159 34 34 GLY H H 7.653 0.05 1 160 35 35 CYS N N 113.447 0.50 1 161 35 35 CYS H H 7.621 0.05 1 162 36 36 ILE N N 119.384 0.50 1 163 36 36 ILE H H 8.793 0.05 1 164 36 36 ILE HA H 3.866 0.05 1 165 36 36 ILE CB C 39.464 0.30 1 166 36 36 ILE CD1 C 14.833 0.30 1 167 36 36 ILE HD1 H 0.329 0.05 1 168 36 36 ILE CG2 C 17.886 0.30 1 169 36 36 ILE HG2 H 0.832 0.05 1 170 37 37 SER N N 125.951 0.50 1 171 37 37 SER H H 9.421 0.05 1 172 38 38 THR N N 112.286 0.50 1 173 38 38 THR H H 8.816 0.05 1 174 38 38 THR CA C 66.708 0.30 1 175 38 38 THR HA H 3.726 0.05 1 176 38 38 THR HB H 4.236 0.05 1 177 38 38 THR CG2 C 22.870 0.30 1 178 38 38 THR HG2 H 1.276 0.05 1 179 39 39 LYS N N 122.672 0.50 1 180 39 39 LYS H H 8.016 0.05 1 181 40 40 GLU N N 119.098 0.50 1 182 40 40 GLU H H 7.705 0.05 1 183 40 40 GLU HA H 4.184 0.05 1 184 40 40 GLU HG2 H 2.584 0.05 2 185 40 40 GLU HG3 H 2.306 0.05 2 186 41 41 LEU N N 119.205 0.50 1 187 41 41 LEU H H 8.356 0.05 1 188 41 41 LEU CA C 57.688 0.30 1 189 41 41 LEU HA H 4.110 0.05 1 190 41 41 LEU CB C 42.510 0.30 1 191 41 41 LEU HB2 H 1.686 0.05 2 192 41 41 LEU HB3 H 1.402 0.05 2 193 41 41 LEU CD1 C 26.581 0.30 2 194 41 41 LEU HD1 H 0.907 0.05 2 195 41 41 LEU CD2 C 23.611 0.30 2 196 41 41 LEU HD2 H 0.939 0.05 2 197 42 42 GLY N N 105.741 0.50 1 198 42 42 GLY H H 8.422 0.05 1 199 43 43 LYS N N 120.666 0.50 1 200 43 43 LYS H H 7.265 0.05 1 201 44 44 VAL N N 119.328 0.50 1 202 44 44 VAL H H 7.488 0.05 1 203 44 44 VAL CA C 66.387 0.30 1 204 44 44 VAL HA H 3.456 0.05 1 205 44 44 VAL CB C 31.636 0.30 1 206 44 44 VAL CG2 C 20.906 0.30 2 207 44 44 VAL HG2 H 0.606 0.05 2 208 44 44 VAL CG1 C 22.081 0.30 2 209 44 44 VAL HG1 H 0.332 0.05 2 210 45 45 MET N N 116.122 0.50 1 211 45 45 MET H H 8.357 0.05 1 212 45 45 MET HA H 4.171 0.05 1 213 45 45 MET HG2 H 2.531 0.05 1 214 45 45 MET CE C 17.450 0.30 1 215 45 45 MET HE H 1.884 0.05 1 216 46 46 ARG N N 118.799 0.50 1 217 46 46 ARG H H 8.115 0.05 1 218 47 47 MET N N 122.183 0.50 1 219 47 47 MET H H 7.866 0.05 1 220 47 47 MET HA H 4.233 0.05 1 221 47 47 MET HG2 H 2.680 0.05 2 222 47 47 MET HG3 H 2.842 0.05 2 223 47 47 MET CE C 17.023 0.30 1 224 47 47 MET HE H 2.123 0.05 1 225 48 48 LEU N N 117.213 0.50 1 226 48 48 LEU H H 7.499 0.05 1 227 48 48 LEU CA C 54.678 0.30 1 228 48 48 LEU HA H 4.357 0.05 1 229 48 48 LEU CB C 41.627 0.30 1 230 48 48 LEU HB2 H 1.836 0.05 2 231 48 48 LEU HB3 H 1.942 0.05 2 232 48 48 LEU CD1 C 25.841 0.30 2 233 48 48 LEU HD1 H 0.859 0.05 2 234 48 48 LEU CD2 C 23.208 0.30 2 235 48 48 LEU HD2 H 0.840 0.05 2 236 49 49 GLY N N 107.154 0.50 1 237 49 49 GLY H H 7.841 0.05 1 238 50 50 GLN N N 118.411 0.50 1 239 50 50 GLN H H 8.014 0.05 1 240 51 51 ASN N N 116.615 0.50 1 241 51 51 ASN H H 8.716 0.05 1 242 53 53 THR N N 113.821 0.50 1 243 53 53 THR H H 8.801 0.05 1 244 55 55 GLU N N 117.313 0.50 1 245 55 55 GLU H H 8.751 0.05 1 246 55 55 GLU HA H 4.022 0.05 1 247 55 55 GLU HG2 H 2.480 0.05 2 248 55 55 GLU HG3 H 2.263 0.05 2 249 56 56 GLU N N 121.618 0.50 1 250 56 56 GLU H H 7.803 0.05 1 251 56 56 GLU HA H 3.998 0.05 1 252 56 56 GLU HB2 H 1.896 0.05 1 253 56 56 GLU HG2 H 2.338 0.05 2 254 57 57 LEU N N 119.131 0.50 1 255 57 57 LEU H H 8.179 0.05 1 256 57 57 LEU CA C 57.847 0.30 1 257 57 57 LEU HA H 4.048 0.05 1 258 57 57 LEU CB C 42.643 0.30 1 259 57 57 LEU HB2 H 2.042 0.05 2 260 57 57 LEU HB3 H 1.225 0.05 2 261 57 57 LEU CD1 C 23.840 0.30 2 262 57 57 LEU HD1 H 0.752 0.05 2 263 57 57 LEU CD2 C 25.756 0.30 2 264 57 57 LEU HD2 H 0.869 0.05 2 265 58 58 GLN N N 117.777 0.50 1 266 58 58 GLN H H 7.945 0.05 1 267 59 59 GLU N N 119.087 0.50 1 268 59 59 GLU H H 7.887 0.05 1 269 59 59 GLU HA H 4.047 0.05 1 270 59 59 GLU HG2 H 2.461 0.05 2 271 59 59 GLU HG3 H 2.295 0.05 2 272 60 60 MET N N 117.618 0.50 1 273 60 60 MET H H 7.702 0.05 1 274 60 60 MET HA H 3.921 0.05 1 275 60 60 MET HG2 H 2.802 0.05 2 276 60 60 MET HG3 H 2.485 0.05 2 277 60 60 MET CE C 17.335 0.30 1 278 60 60 MET HE H 2.032 0.05 1 279 61 61 ILE N N 118.070 0.50 1 280 61 61 ILE H H 7.358 0.05 1 281 61 61 ILE CA C 64.857 0.30 1 282 61 61 ILE HA H 3.347 0.05 1 283 61 61 ILE CB C 37.414 0.30 1 284 61 61 ILE HB H 1.935 0.05 1 285 61 61 ILE CG1 C 29.060 0.30 1 286 61 61 ILE HG12 H 1.664 0.05 2 287 61 61 ILE HG13 H 0.895 0.05 2 288 61 61 ILE CD1 C 13.017 0.30 1 289 61 61 ILE HD1 H 0.682 0.05 1 290 61 61 ILE CG2 C 15.566 0.30 1 291 61 61 ILE HG2 H 0.659 0.05 1 292 62 62 ASP N N 119.384 0.50 1 293 62 62 ASP H H 8.683 0.05 1 294 63 63 GLU N N 115.866 0.50 1 295 63 63 GLU H H 7.612 0.05 1 296 63 63 GLU HA H 4.030 0.05 1 297 63 63 GLU HB2 H 1.946 0.05 1 298 63 63 GLU HG2 H 2.493 0.05 2 299 63 63 GLU HG3 H 2.303 0.05 2 300 64 64 VAL N N 107.501 0.50 1 301 64 64 VAL H H 7.239 0.05 1 302 64 64 VAL CA C 61.051 0.30 1 303 64 64 VAL HA H 4.545 0.05 1 304 64 64 VAL CB C 32.382 0.30 1 305 64 64 VAL HB H 2.483 0.05 1 306 64 64 VAL CG2 C 19.735 0.30 2 307 64 64 VAL HG2 H 0.885 0.05 2 308 64 64 VAL CG1 C 21.552 0.30 2 309 64 64 VAL HG1 H 0.747 0.05 2 310 65 65 ASP N N 121.745 0.50 1 311 65 65 ASP H H 7.584 0.05 1 312 66 66 GLU N N 128.227 0.50 1 313 66 66 GLU H H 8.633 0.05 1 314 66 66 GLU HA H 4.186 0.05 1 315 66 66 GLU HG2 H 2.400 0.05 2 316 67 67 ASP N N 114.509 0.50 1 317 67 67 ASP H H 7.967 0.05 1 318 68 68 GLY N N 108.897 0.50 1 319 68 68 GLY H H 7.765 0.05 1 320 69 69 SER N N 116.480 0.50 1 321 69 69 SER H H 8.452 0.05 1 322 70 70 GLY N N 116.525 0.50 1 323 70 70 GLY H H 10.847 0.05 1 324 71 71 THR N N 107.688 0.50 1 325 71 71 THR H H 7.664 0.05 1 326 71 71 THR CA C 58.346 0.30 1 327 71 71 THR HA H 4.914 0.05 1 328 71 71 THR CB C 73.760 0.30 1 329 71 71 THR HB H 3.911 0.05 1 330 71 71 THR CG2 C 22.403 0.30 1 331 71 71 THR HG2 H 1.059 0.05 1 332 72 72 VAL N N 126.813 0.50 1 333 72 72 VAL H H 9.792 0.05 1 334 72 72 VAL HA H 5.085 0.05 1 335 72 72 VAL CB C 33.580 0.30 1 336 72 72 VAL HB H 2.195 0.05 1 337 72 72 VAL CG2 C 21.773 0.30 2 338 72 72 VAL HG2 H 1.213 0.05 2 339 72 72 VAL CG1 C 23.203 0.30 2 340 72 72 VAL HG1 H 0.885 0.05 2 341 73 73 ASP N N 128.665 0.50 1 342 73 73 ASP H H 8.746 0.05 1 343 74 74 PHE N N 118.267 0.50 1 344 74 74 PHE H H 8.577 0.05 1 345 75 75 ASP N N 117.261 0.50 1 346 75 75 ASP H H 7.654 0.05 1 347 76 76 GLU N N 120.396 0.50 1 348 76 76 GLU H H 8.169 0.05 1 349 76 76 GLU HA H 4.027 0.05 1 350 76 76 GLU HG2 H 2.852 0.05 2 351 76 76 GLU HG3 H 2.548 0.05 2 352 77 77 PHE N N 122.823 0.50 1 353 77 77 PHE H H 8.984 0.05 1 354 78 78 LEU N N 118.595 0.50 1 355 78 78 LEU H H 7.950 0.05 1 356 78 78 LEU CA C 58.115 0.30 1 357 78 78 LEU HA H 3.287 0.05 1 358 78 78 LEU CB C 41.353 0.30 1 359 78 78 LEU HB2 H 1.731 0.05 2 360 78 78 LEU HB3 H 1.048 0.05 2 361 78 78 LEU CD1 C 25.801 0.30 2 362 78 78 LEU HD1 H 0.579 0.05 2 363 78 78 LEU CD2 C 23.766 0.30 2 364 78 78 LEU HD2 H 0.591 0.05 2 365 79 79 VAL N N 118.101 0.50 1 366 79 79 VAL H H 6.947 0.05 1 367 79 79 VAL CA C 66.900 0.30 1 368 79 79 VAL HA H 3.248 0.05 1 369 79 79 VAL CB C 30.899 0.30 1 370 79 79 VAL CG2 C 23.334 0.30 2 371 79 79 VAL HG2 H 0.993 0.05 2 372 79 79 VAL CG1 C 21.818 0.30 2 373 79 79 VAL HG1 H 0.667 0.05 2 374 80 80 MET N N 119.853 0.50 1 375 80 80 MET H H 7.952 0.05 1 376 80 80 MET CE C 17.502 0.30 1 377 80 80 MET HE H 1.864 0.05 1 378 81 81 MET N N 117.448 0.50 1 379 81 81 MET H H 8.110 0.05 1 380 81 81 MET CE C 19.068 0.30 1 381 81 81 MET HE H 1.459 0.05 1 382 82 82 VAL N N 117.627 0.50 1 383 82 82 VAL H H 8.183 0.05 1 384 82 82 VAL CA C 66.067 0.30 1 385 82 82 VAL HA H 3.962 0.05 1 386 82 82 VAL CB C 31.142 0.30 1 387 82 82 VAL HB H 2.210 0.05 1 388 82 82 VAL CG2 C 21.821 0.30 2 389 82 82 VAL HG2 H 1.097 0.05 2 390 82 82 VAL CG1 C 21.731 0.30 2 391 82 82 VAL HG1 H 0.966 0.05 2 392 83 83 ARG N N 120.495 0.50 1 393 83 83 ARG H H 8.169 0.05 1 394 84 84 CYS N N 113.519 0.50 1 395 84 84 CYS H H 7.507 0.05 1 396 85 85 MET N N 120.618 0.50 1 397 85 85 MET H H 7.661 0.05 1 398 85 85 MET CE C 17.025 0.30 1 399 85 85 MET HE H 2.089 0.05 1 400 86 86 LYS N N 120.147 0.50 1 401 86 86 LYS H H 7.779 0.05 1 402 89 89 SER N N 121.243 0.50 1 403 89 89 SER H H 7.913 0.05 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name sTnI(115-131) _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 1 115 1 ARG H H 8.260 0.05 1 2 115 1 ARG HA H 4.283 0.05 1 3 115 1 ARG HB2 H 1.812 0.05 1 4 115 1 ARG HG2 H 1.634 0.05 2 5 115 1 ARG HG3 H 1.740 0.05 2 6 115 1 ARG HD2 H 3.197 0.05 1 7 116 2 MET H H 8.461 0.05 1 8 116 2 MET HA H 4.512 0.05 1 9 116 2 MET HB2 H 2.001 0.05 2 10 116 2 MET HB3 H 2.082 0.05 2 11 116 2 MET HG2 H 2.579 0.05 2 12 116 2 MET HG3 H 2.520 0.05 2 13 116 2 MET HE H 2.068 0.05 1 14 117 3 SER H H 8.314 0.05 1 15 117 3 SER HA H 4.498 0.05 1 16 117 3 SER HB2 H 4.104 0.05 2 17 117 3 SER HB3 H 3.938 0.05 2 18 118 4 ALA H H 8.613 0.05 1 19 118 4 ALA HA H 4.192 0.05 1 20 118 4 ALA HB H 1.466 0.05 1 21 119 5 ASP H H 8.341 0.05 1 22 119 5 ASP HA H 4.399 0.05 1 23 119 5 ASP HB2 H 2.650 0.05 1 24 120 6 ALA H H 7.914 0.05 1 25 120 6 ALA HA H 4.114 0.05 1 26 120 6 ALA HB H 1.494 0.05 1 27 121 7 MET H H 8.230 0.05 1 28 121 7 MET HA H 4.201 0.05 1 29 121 7 MET HB2 H 2.167 0.05 1 30 121 7 MET HG2 H 2.517 0.05 2 31 121 7 MET HG3 H 2.695 0.05 2 32 121 7 MET HE H 2.129 0.05 1 33 122 8 LEU H H 8.123 0.05 1 34 122 8 LEU HA H 4.266 0.05 1 35 122 8 LEU HB2 H 1.694 0.05 1 36 122 8 LEU HG H 1.457 0.05 1 37 122 8 LEU HD1 H 0.897 0.05 2 38 122 8 LEU HD2 H 0.813 0.05 2 39 123 9 LYS H H 7.966 0.05 1 40 123 9 LYS HA H 4.035 0.05 1 41 123 9 LYS HB2 H 1.685 0.05 2 42 123 9 LYS HB3 H 1.832 0.05 2 43 123 9 LYS HG2 H 1.531 0.05 1 44 123 9 LYS HD2 H 1.418 0.05 1 45 123 9 LYS HE2 H 2.986 0.05 1 46 124 10 ALA H H 7.847 0.05 1 47 124 10 ALA HA H 4.203 0.05 1 48 124 10 ALA HB H 1.464 0.05 1 49 125 11 LEU H H 7.991 0.05 1 50 125 11 LEU HA H 4.260 0.05 1 51 125 11 LEU HB2 H 1.779 0.05 1 52 125 11 LEU HG H 1.620 0.05 1 53 125 11 LEU HD1 H 0.921 0.05 2 54 125 11 LEU HD2 H 0.858 0.05 2 55 126 12 LEU H H 8.128 0.05 1 56 126 12 LEU HA H 4.308 0.05 1 57 126 12 LEU HB2 H 1.702 0.05 2 58 126 12 LEU HB3 H 1.742 0.05 2 59 126 12 LEU HG H 1.541 0.05 1 60 126 12 LEU HD1 H 0.927 0.05 2 61 126 12 LEU HD2 H 0.849 0.05 2 62 127 13 GLY H H 8.074 0.05 1 63 127 13 GLY HA2 H 3.998 0.05 1 64 130 16 HIS H H 8.211 0.05 1 65 130 16 HIS HA H 4.645 0.05 1 66 130 16 HIS HB2 H 3.060 0.05 2 67 130 16 HIS HB3 H 3.232 0.05 2 68 130 16 HIS HE1 H 8.287 0.05 1 69 130 16 HIS HD1 H 7.140 0.05 1 stop_ save_