data_5386 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments of cNTnC and cTnI(147-163) in the cNTnC-cTnI(147-163)-Bepridil Ternary complex ; _BMRB_accession_number 5386 _BMRB_flat_file_name bmr5386.str _Entry_type original _Submission_date 2002-06-05 _Accession_date 2002-06-06 _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 Wang Xu . . 2 Li Monica X. . 3 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 518 "13C chemical shifts" 281 "15N chemical shifts" 90 "coupling constants" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-25 original author . stop_ _Original_release_date 2003-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin I147-163 and Bepridil ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22172844 _PubMed_ID 12060657 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Li Monica X. . 3 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31124 _Page_last 31133 _Year 2002 _Details . loop_ _Keyword muscle 'cardiac troponin C-drug interaction' bepridil 'cardiac troponin I-drug interaction' stop_ save_ ################################## # Molecular system description # ################################## save_system_cNTnC-cTnI(147-162)-Bepridil_Ternary_Complex _Saveframe_category molecular_system _Mol_system_name 'cNTnC-cTnI(147-162)-Bepridil Ternary Complex' _Abbreviation_common 'cNTnC-cTnI(147-162)-Bepridil Ternary Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cTnC Regulatory Domain' $cNTnC 'cTnI Switch Peptide' $cTnI Bepridil $BEP 'Calcium ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function ; cTnC regulatory domain and cTnI help regulate muscle contraction by binding Ca2+. Bepridil is a Ca sensitizer. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cNTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human cardiac troponin C, regulatory domain' _Abbreviation_common cNTnC _Molecular_mass 10062 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 GLU 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 VAL 29 LEU 30 GLY 31 ALA 32 GLU 33 ASP 34 GLY 35 CYS 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 CYS 85 MET 86 LYS 87 ASP 88 ASP 89 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 REF XP_001085656 'PREDICTED: similar to troponin C, cardiac/slow skeletal [Macaca mulatta]' 100.00 165 100.00 100.00 3.41e-44 SWISS-PROT P05936 'Troponin C, slow skeletal and cardiac muscles (TN-C)' 100.00 161 98.88 100.00 1.00e-43 PIR S07450 'troponin C - quail' 100.00 161 98.88 100.00 1.00e-43 PRF 1403394A 'slow/cardiac troponin C' 100.00 161 98.88 100.00 1.00e-43 GenBank ABP63533 'troponin C slow type [Ailuropoda melanoleuca]' 100.00 161 100.00 100.00 5.39e-44 GenBank EDL88960 'troponin C type 1 (slow) [Rattus norvegicus]' 100.00 150 100.00 100.00 5.30e-44 PDB 1MXL 'Structure Of Cardiac Troponin C-Troponin I Complex' 100.00 89 100.00 100.00 8.05e-44 PDB 1SPY 'Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures' 100.00 89 100.00 100.00 8.05e-44 PDB 1AP4 'Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures' 100.00 89 100.00 100.00 8.05e-44 PDB 1LXF 'Structure Of The Regulatory NDomain Of Human Cardiac TroponinC In Complex With Human Cardiac Troponin-I(147-163) And Bepridil' 100.00 89 100.00 100.00 8.05e-44 BMRB 862 'troponin C' 98.88 160 100.00 100.00 2.02e-43 BMRB 934 'troponin C' 98.88 160 100.00 100.00 2.02e-43 BMRB 4824 'Troponin C' 100.00 93 100.00 100.00 8.60e-44 BMRB 846 'troponin C' 98.88 160 100.00 100.00 2.02e-43 BMRB 4822 'Troponin C' 100.00 93 100.00 100.00 8.60e-44 BMRB 4823 'Troponin C' 100.00 93 100.00 100.00 8.60e-44 stop_ save_ save_cTnI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human cardiac troponin I, residues 147 to 163' _Abbreviation_common cTnI _Molecular_mass 1803 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence RISADAMMQALLGARAK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 147 ARG 2 148 ILE 3 149 SER 4 150 ALA 5 151 ASP 6 152 ALA 7 153 MET 8 154 MET 9 155 GLN 10 156 ALA 11 157 LEU 12 158 LEU 13 159 GLY 14 160 ALA 15 161 ARG 16 162 ALA 17 163 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P19429 'Troponin I, cardiac muscle (Cardiac troponin I)' 100.00 210 100.00 100.00 2.40e+00 SWISS-PROT P08057 'Troponin I, cardiac muscle (Cardiac troponin I)' 100.00 212 100.00 100.00 2.36e+00 REF XP_001134934 'PREDICTED: similar to Troponin I, cardiac muscle (Cardiac troponin I), partial [Pan troglodytes]' 100.00 215 100.00 100.00 2.44e+00 REF XP_001086032 'PREDICTED: troponin I type 3 (cardiac) isoform 2 [Macaca mulatta]' 100.00 185 100.00 100.00 2.52e+00 REF XP_001085820 'PREDICTED: troponin I type 3 (cardiac) isoform 1 [Macaca mulatta]' 100.00 210 100.00 100.00 2.44e+00 REF NP_001092069 'troponin I type 3 (cardiac) [Sus scrofa]' 100.00 211 100.00 100.00 2.46e+00 REF NP_000354 'troponin I, cardiac [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 PRF 1616225A 'troponin I' 100.00 210 100.00 100.00 2.30e+00 GenBank AAH99631 'Troponin I type 3 (cardiac) [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 GenBank AAH96167 'Troponin I type 3 (cardiac) [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 GenBank AAH96166 'Troponin I type 3 (cardiac) [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 GenBank AAH96165 'Troponin I type 3 (cardiac) [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 GenBank AAA16157 'cardiac troponin I' 100.00 210 100.00 100.00 2.40e+00 EMBL CAH92121 'hypothetical protein [Pongo abelii]' 100.00 210 100.00 100.00 2.21e+00 EMBL CAH57016 'cardiac troponin I [Bos taurus]' 100.00 212 100.00 100.00 2.36e+00 EMBL CAG46782 'TNNI3 [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 EMBL CAA62301 'cardiac troponin I [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 EMBL CAA38102 'unnamed protein product [Homo sapiens]' 100.00 210 100.00 100.00 2.30e+00 DBJ BAD97171 'troponin I, cardiac variant [Homo sapiens]' 100.00 210 100.00 100.00 2.40e+00 PDB 1MXL 'Structure Of Cardiac Troponin C-Troponin I Complex' 100.00 17 100.00 100.00 4.60e+00 PDB 1LXF 'Structure Of The Regulatory NDomain Of Human Cardiac TroponinC In Complex With Human Cardiac Troponin-I(147-163) And Bepridil' 100.00 17 100.00 100.00 4.60e+00 PDB 1J1E 'Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form' 100.00 180 100.00 100.00 2.06e+00 BMRB 4824 'TnI peptide' 100.00 26 100.00 100.00 4.09e+00 stop_ save_ ############# # Ligands # ############# save_BEP _Saveframe_category ligand _Mol_type non-polymer _Name_common "BEP (1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE)" _BMRB_code . _PDB_code BEP _Molecular_mass 366.540 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:48:27 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O1 O1 O . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H21 H21 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H141 H141 H . 0 . ? H151 H151 H . 0 . ? H161 H161 H . 0 . ? H171 H171 H . 0 . ? H181 H181 H . 0 . ? H201 H201 H . 0 . ? H211 H211 H . 0 . ? H221 H221 H . 0 . ? H231 H231 H . 0 . ? H241 H241 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H21 ? ? SING C3 N3 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING O1 C4 ? ? SING N2 C8 ? ? SING N2 C11 ? ? SING N3 C12 ? ? SING N3 C19 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C7 ? ? SING C5 H51 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? DOUB C13 C14 ? ? SING C13 C18 ? ? SING C14 C15 ? ? SING C14 H141 ? ? DOUB C15 C16 ? ? SING C15 H151 ? ? SING C16 C17 ? ? SING C16 H161 ? ? DOUB C17 C18 ? ? SING C17 H171 ? ? SING C18 H181 ? ? DOUB C19 C20 ? ? SING C19 C24 ? ? SING C20 C21 ? ? SING C20 H201 ? ? DOUB C21 C22 ? ? SING C21 H211 ? ? SING C22 C23 ? ? SING C22 H221 ? ? DOUB C23 C24 ? ? SING C23 H231 ? ? SING C24 H241 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:51:10 2011 ; 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 _Organ _Tissue _Gene_mnemonic $cNTnC Human 9606 Eukaryota Metazoa Homo sapiens heart muscle TNNC $cTnI Human 9606 Eukaryota Metazoa Homo sapiens heart muscle TNNI3 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $cNTnC 'recombinant technology' 'E. Coli' . . BL21 plasmid pET-3 $cTnI 'chemical synthesis' . . . . . . 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 1.0 mM 0.5 2 '[U-99% 13C; U-99% 15N]' $cTnI 3.5 mM 2.5 5 . $BEP 1.4 mM 1.0 2.0 . KCl 0.1 M 0.05 0.3 . DTT 5.0 mM 2.0 8.0 . DSS 0.05 mM 0.05 0.05 . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unityplus _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 300 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_DIPSI_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N DIPSI' _Sample_label $sample_1 save_ save_3D_1H-13C,15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C,15N NOESY' _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label $sample_1 save_ save_3D_13C,15N-filtered,_edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered, edited NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N-filtered_DIPSI_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-filtered DIPSI' _Sample_label $sample_1 save_ save_2D_13C,15N-filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-filtered NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N DIPSI' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C,15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered, edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-filtered DIPSI' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.2 pH temperature 303 0.5 K 'ionic strength' 0.1 0.05 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cTnC Regulatory Domain' _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 . 2 ASP CA C 54.86 0.5 1 2 . 2 ASP CB C 41.80 0.5 1 3 . 3 ASP N N 122.95 0.5 1 4 . 3 ASP H H 8.53 0.05 1 5 . 3 ASP CA C 56.22 0.5 1 6 . 3 ASP HA H 4.47 0.05 1 7 . 3 ASP CB C 41.23 0.5 1 8 . 3 ASP HB2 H 2.67 0.05 2 9 . 3 ASP HB3 H 2.65 0.05 2 10 . 4 ILE N N 119.85 0.5 1 11 . 4 ILE H H 8.24 0.05 1 12 . 4 ILE CA C 63.79 0.5 1 13 . 4 ILE HA H 3.92 0.05 1 14 . 4 ILE CB C 37.74 0.5 1 15 . 4 ILE HB H 1.67 0.05 1 16 . 4 ILE CG1 C 27.16 0.5 1 17 . 4 ILE HG12 H 0.97 0.05 1 18 . 4 ILE CD1 C 13.38 0.5 1 19 . 4 ILE HD1 H 0.71 0.05 1 20 . 4 ILE CG2 C 17.17 0.5 1 21 . 4 ILE HG2 H 0.59 0.05 1 22 . 5 TYR N N 121.33 0.5 1 23 . 5 TYR H H 7.62 0.05 1 24 . 5 TYR CA C 59.81 0.5 1 25 . 5 TYR HA H 4.44 0.05 1 26 . 5 TYR CB C 37.90 0.5 1 27 . 5 TYR HB2 H 3.11 0.05 2 28 . 5 TYR HB3 H 2.90 0.05 2 29 . 5 TYR CD1 C 132.28 0.5 1 30 . 5 TYR HD1 H 7.06 0.05 1 31 . 5 TYR CE1 C 118.48 0.5 1 32 . 5 TYR HE1 H 6.81 0.05 1 33 . 5 TYR CE2 C 118.48 0.5 1 34 . 5 TYR HE2 H 6.81 0.05 1 35 . 5 TYR CD2 C 132.28 0.5 1 36 . 5 TYR HD2 H 7.06 0.05 1 37 . 6 LYS N N 121.15 0.5 1 38 . 6 LYS H H 7.90 0.05 1 39 . 6 LYS CA C 59.66 0.5 1 40 . 6 LYS HA H 3.98 0.05 1 41 . 6 LYS CB C 32.51 0.5 1 42 . 6 LYS HB2 H 1.87 0.05 2 43 . 6 LYS CG C 25.23 0.5 1 44 . 6 LYS HG2 H 1.50 0.05 2 45 . 6 LYS HG3 H 1.40 0.05 2 46 . 6 LYS CD C 29.38 0.5 1 47 . 6 LYS HD2 H 1.71 0.05 2 48 . 6 LYS CE C 42.12 0.5 1 49 . 6 LYS HE2 H 3.00 0.05 2 50 . 7 ALA N N 120.35 0.5 1 51 . 7 ALA H H 7.92 0.05 1 52 . 7 ALA CA C 54.41 0.5 1 53 . 7 ALA HA H 4.15 0.05 1 54 . 7 ALA CB C 18.18 0.5 1 55 . 7 ALA HB H 1.41 0.05 1 56 . 8 ALA N N 120.20 0.5 1 57 . 8 ALA H H 7.50 0.05 1 58 . 8 ALA CA C 54.52 0.5 1 59 . 8 ALA HA H 4.16 0.05 1 60 . 8 ALA CB C 18.51 0.5 1 61 . 8 ALA HB H 1.55 0.05 1 62 . 9 VAL N N 119.00 0.5 1 63 . 9 VAL H H 8.05 0.05 1 64 . 9 VAL CA C 66.03 0.5 1 65 . 9 VAL HA H 3.60 0.05 1 66 . 9 VAL CB C 31.96 0.5 1 67 . 9 VAL HB H 2.21 0.05 1 68 . 9 VAL CG2 C 23.24 0.5 1 69 . 9 VAL HG2 H 0.99 0.05 2 70 . 9 VAL CG1 C 22.01 0.5 1 71 . 9 VAL HG1 H 0.93 0.05 2 72 . 10 GLU N N 119.05 0.5 1 73 . 10 GLU H H 7.82 0.05 1 74 . 10 GLU CA C 58.24 0.5 1 75 . 10 GLU HA H 4.13 0.05 1 76 . 10 GLU CB C 29.52 0.5 1 77 . 10 GLU HB2 H 2.16 0.05 2 78 . 10 GLU CG C 36.45 0.5 1 79 . 10 GLU HG2 H 2.47 0.05 2 80 . 10 GLU HG3 H 2.35 0.05 2 81 . 11 GLN N N 115.31 0.5 1 82 . 11 GLN H H 7.38 0.05 1 83 . 11 GLN CA C 55.63 0.5 1 84 . 11 GLN HA H 4.30 0.05 1 85 . 11 GLN CB C 29.41 0.5 1 86 . 11 GLN HB2 H 2.33 0.05 2 87 . 11 GLN HB3 H 2.05 0.05 2 88 . 11 GLN CG C 34.18 0.5 1 89 . 11 GLN HG2 H 2.50 0.05 2 90 . 12 LEU N N 121.00 0.5 1 91 . 12 LEU H H 7.36 0.05 1 92 . 12 LEU CA C 55.15 0.5 1 93 . 12 LEU HA H 4.51 0.05 1 94 . 12 LEU CB C 43.22 0.5 1 95 . 12 LEU HB2 H 1.95 0.05 2 96 . 12 LEU HB3 H 1.47 0.05 2 97 . 12 LEU CG C 26.39 0.5 1 98 . 12 LEU HG H 2.14 0.05 1 99 . 12 LEU CD1 C 23.18 0.5 1 100 . 12 LEU HD1 H 0.93 0.05 2 101 . 12 LEU CD2 C 27.23 0.5 1 102 . 12 LEU HD2 H 0.95 0.05 2 103 . 13 THR N N 114.00 0.5 1 104 . 13 THR H H 8.85 0.05 1 105 . 13 THR CA C 60.67 0.5 1 106 . 13 THR HA H 4.44 0.05 1 107 . 13 THR CB C 71.13 0.5 1 108 . 13 THR HB H 4.80 0.05 1 109 . 13 THR CG2 C 21.91 0.5 1 110 . 13 THR HG2 H 1.40 0.05 1 111 . 14 GLU N N 122.08 0.5 1 112 . 14 GLU H H 8.99 0.05 1 113 . 14 GLU CA C 59.89 0.5 1 114 . 14 GLU HA H 3.96 0.05 1 115 . 14 GLU CB C 29.34 0.5 1 116 . 14 GLU HB2 H 2.07 0.05 2 117 . 14 GLU CG C 36.15 0.5 1 118 . 14 GLU HG2 H 2.37 0.05 2 119 . 15 GLU N N 118.15 0.5 1 120 . 15 GLU H H 8.57 0.05 1 121 . 15 GLU CA C 60.10 0.5 1 122 . 15 GLU HA H 4.05 0.05 1 123 . 15 GLU CB C 29.24 0.5 1 124 . 15 GLU HB2 H 2.07 0.05 2 125 . 15 GLU HB3 H 1.94 0.05 2 126 . 15 GLU CG C 36.83 0.5 1 127 . 15 GLU HG2 H 2.35 0.05 2 128 . 16 GLN N N 119.60 0.5 1 129 . 16 GLN H H 7.80 0.05 1 130 . 16 GLN CA C 58.80 0.5 1 131 . 16 GLN HA H 3.86 0.05 1 132 . 16 GLN CB C 29.66 0.5 1 133 . 16 GLN HB2 H 2.36 0.05 2 134 . 16 GLN HB3 H 1.65 0.05 2 135 . 16 GLN CG C 34.99 0.5 1 136 . 16 GLN HG2 H 2.38 0.05 2 137 . 16 GLN HG3 H 2.28 0.05 2 138 . 16 GLN NE2 N 112.06 0.5 1 139 . 16 GLN HE21 H 7.46 0.05 2 140 . 16 GLN HE22 H 6.79 0.05 2 141 . 17 LYS N N 119.10 0.5 1 142 . 17 LYS H H 8.50 0.05 1 143 . 17 LYS CA C 61.58 0.5 1 144 . 17 LYS HA H 3.97 0.05 1 145 . 17 LYS CB C 32.13 0.5 1 146 . 17 LYS HB2 H 2.01 0.05 2 147 . 17 LYS CG C 25.28 0.5 1 148 . 17 LYS HG2 H 1.41 0.05 2 149 . 17 LYS CD C 29.57 0.5 1 150 . 17 LYS HD2 H 1.77 0.05 2 151 . 17 LYS CE C 42.09 0.5 1 152 . 17 LYS HE2 H 3.00 0.05 2 153 . 18 ASN N N 117.98 0.5 1 154 . 18 ASN H H 8.50 0.05 1 155 . 18 ASN CA C 55.85 0.5 1 156 . 18 ASN HA H 4.55 0.05 1 157 . 18 ASN CB C 37.84 0.5 1 158 . 18 ASN HB2 H 2.99 0.05 2 159 . 18 ASN HB3 H 2.81 0.05 2 160 . 18 ASN ND2 N 111.86 0.5 1 161 . 18 ASN HD21 H 7.61 0.05 2 162 . 18 ASN HD22 H 6.99 0.05 2 163 . 19 GLU N N 123.67 0.5 1 164 . 19 GLU H H 8.01 0.05 1 165 . 19 GLU CA C 59.68 0.5 1 166 . 19 GLU HA H 4.19 0.05 1 167 . 19 GLU CB C 29.28 0.5 1 168 . 19 GLU HB2 H 2.07 0.05 2 169 . 19 GLU HB3 H 1.95 0.05 2 170 . 19 GLU CG C 36.16 0.5 1 171 . 19 GLU HG2 H 2.41 0.05 2 172 . 19 GLU HG3 H 2.21 0.05 2 173 . 20 PHE N N 118.10 0.5 1 174 . 20 PHE H H 8.35 0.05 1 175 . 20 PHE CA C 59.62 0.5 1 176 . 20 PHE HA H 4.92 0.05 1 177 . 20 PHE CB C 37.94 0.5 1 178 . 20 PHE HB2 H 3.48 0.05 2 179 . 20 PHE HB3 H 3.43 0.05 2 180 . 20 PHE CD1 C 130.35 0.5 1 181 . 20 PHE HD1 H 7.21 0.05 1 182 . 20 PHE CD2 C 130.35 0.5 1 183 . 20 PHE HD2 H 7.21 0.05 1 184 . 21 LYS N N 122.80 0.5 1 185 . 21 LYS H H 8.89 0.05 1 186 . 21 LYS CA C 58.75 0.5 1 187 . 21 LYS HA H 4.01 0.05 1 188 . 21 LYS CB C 31.88 0.5 1 189 . 21 LYS HB2 H 2.03 0.05 2 190 . 21 LYS CG C 24.60 0.5 1 191 . 21 LYS HG2 H 1.78 0.05 2 192 . 21 LYS CE C 39.90 0.5 1 193 . 21 LYS HE2 H 3.12 0.05 2 194 . 22 ALA N N 121.43 0.5 1 195 . 22 ALA H H 7.88 0.05 1 196 . 22 ALA CA C 55.30 0.5 1 197 . 22 ALA HA H 4.21 0.05 1 198 . 22 ALA CB C 17.84 0.5 1 199 . 22 ALA HB H 1.57 0.05 1 200 . 23 ALA N N 119.10 0.5 1 201 . 23 ALA H H 7.78 0.05 1 202 . 23 ALA CA C 55.08 0.5 1 203 . 23 ALA HA H 4.10 0.05 1 204 . 23 ALA CB C 18.70 0.5 1 205 . 23 ALA HB H 1.79 0.05 1 206 . 24 PHE N N 120.74 0.5 1 207 . 24 PHE H H 8.63 0.05 1 208 . 24 PHE CA C 62.44 0.5 1 209 . 24 PHE HA H 3.40 0.05 1 210 . 24 PHE CB C 39.84 0.5 1 211 . 24 PHE HB2 H 3.15 0.05 2 212 . 24 PHE HB3 H 2.77 0.05 2 213 . 24 PHE HD1 H 7.15 0.05 1 214 . 24 PHE HE1 H 6.54 0.05 1 215 . 24 PHE HE2 H 6.54 0.05 1 216 . 24 PHE HD2 H 7.15 0.05 1 217 . 25 ASP N N 116.90 0.5 1 218 . 25 ASP H H 8.67 0.05 1 219 . 25 ASP CA C 56.69 0.5 1 220 . 25 ASP HA H 4.25 0.05 1 221 . 25 ASP CB C 40.07 0.5 1 222 . 25 ASP HB2 H 2.77 0.05 2 223 . 25 ASP HB3 H 2.50 0.05 2 224 . 26 ILE N N 119.60 0.5 1 225 . 26 ILE H H 7.28 0.05 1 226 . 26 ILE CA C 63.84 0.5 1 227 . 26 ILE HA H 3.74 0.05 1 228 . 26 ILE CB C 37.52 0.5 1 229 . 26 ILE HB H 1.99 0.05 1 230 . 26 ILE CG1 C 28.86 0.5 1 231 . 26 ILE HG12 H 1.75 0.05 1 232 . 26 ILE HG13 H 1.21 0.05 1 233 . 26 ILE CD1 C 13.13 0.5 1 234 . 26 ILE HD1 H 0.81 0.05 1 235 . 26 ILE CG2 C 17.44 0.5 1 236 . 26 ILE HG2 H 0.72 0.05 1 237 . 27 PHE N N 119.91 0.5 1 238 . 27 PHE H H 7.82 0.05 1 239 . 27 PHE CA C 60.23 0.5 1 240 . 27 PHE HA H 4.08 0.05 1 241 . 27 PHE CB C 39.92 0.5 1 242 . 27 PHE HB2 H 3.03 0.05 2 243 . 27 PHE HB3 H 2.71 0.05 2 244 . 27 PHE CD1 C 131.16 0.5 1 245 . 27 PHE HD1 H 7.16 0.05 1 246 . 27 PHE CD2 C 131.16 0.5 1 247 . 27 PHE HD2 H 7.16 0.05 1 248 . 28 VAL N N 107.54 0.5 1 249 . 28 VAL H H 7.47 0.05 1 250 . 28 VAL CA C 61.52 0.5 1 251 . 28 VAL HA H 3.97 0.05 1 252 . 28 VAL CB C 31.55 0.5 1 253 . 28 VAL HB H 1.89 0.05 1 254 . 28 VAL CG2 C 19.36 0.5 1 255 . 28 VAL HG2 H 0.58 0.05 2 256 . 28 VAL CG1 C 21.79 0.5 2 257 . 28 VAL HG1 H 0.08 0.05 2 258 . 29 LEU N N 125.37 0.5 1 259 . 29 LEU H H 7.17 0.05 1 260 . 29 LEU CA C 57.31 0.5 1 261 . 29 LEU HA H 4.07 0.05 1 262 . 29 LEU CB C 41.39 0.5 1 263 . 29 LEU HB2 H 1.76 0.05 2 264 . 29 LEU HB3 H 1.58 0.05 2 265 . 29 LEU CG C 26.61 0.5 1 266 . 29 LEU HG H 1.79 0.05 1 267 . 29 LEU CD1 C 25.04 0.5 1 268 . 29 LEU HD1 H 0.94 0.05 2 269 . 29 LEU CD2 C 24.38 0.5 2 270 . 29 LEU HD2 H 0.88 0.05 2 271 . 30 GLY N N 112.68 0.5 1 272 . 30 GLY H H 8.84 0.05 1 273 . 30 GLY CA C 45.40 0.5 1 274 . 30 GLY HA2 H 4.07 0.05 2 275 . 30 GLY HA3 H 3.75 0.05 2 276 . 31 ALA N N 124.75 0.5 1 277 . 31 ALA H H 8.06 0.05 1 278 . 31 ALA CA C 52.14 0.5 1 279 . 31 ALA HA H 4.44 0.05 1 280 . 31 ALA CB C 19.83 0.5 1 281 . 31 ALA HB H 1.52 0.05 1 282 . 32 GLU N N 125.55 0.5 1 283 . 32 GLU H H 9.20 0.05 1 284 . 32 GLU CA C 58.96 0.5 1 285 . 32 GLU HA H 4.10 0.05 1 286 . 32 GLU CB C 29.82 0.5 1 287 . 32 GLU HB2 H 2.06 0.05 2 288 . 32 GLU CG C 36.35 0.5 1 289 . 32 GLU HG2 H 2.35 0.05 2 290 . 33 ASP N N 115.90 0.5 1 291 . 33 ASP H H 8.15 0.05 1 292 . 33 ASP CA C 52.91 0.5 1 293 . 33 ASP HA H 4.71 0.05 1 294 . 33 ASP CB C 41.19 0.5 1 295 . 33 ASP HB2 H 3.02 0.05 2 296 . 33 ASP HB3 H 2.63 0.05 2 297 . 34 GLY N N 106.20 0.5 1 298 . 34 GLY H H 7.60 0.05 1 299 . 34 GLY CA C 46.64 0.5 1 300 . 34 GLY HA2 H 4.04 0.05 2 301 . 34 GLY HA3 H 3.87 0.05 2 302 . 35 CYS N N 114.60 0.5 1 303 . 35 CYS H H 7.52 0.05 1 304 . 35 CYS CA C 57.44 0.5 1 305 . 35 CYS HA H 5.04 0.05 1 306 . 35 CYS CB C 31.64 0.5 1 307 . 35 CYS HB2 H 2.78 0.05 2 308 . 35 CYS HB3 H 2.50 0.05 2 309 . 36 ILE N N 119.91 0.5 1 310 . 36 ILE H H 8.96 0.05 1 311 . 36 ILE CA C 62.53 0.5 1 312 . 36 ILE HA H 3.82 0.05 1 313 . 36 ILE CB C 39.60 0.5 1 314 . 36 ILE HB H 1.94 0.05 1 315 . 36 ILE CG1 C 28.56 0.5 2 316 . 36 ILE HG12 H 1.53 0.05 1 317 . 36 ILE HG13 H 0.33 0.05 1 318 . 36 ILE CD1 C 15.18 0.5 1 319 . 36 ILE HD1 H 0.53 0.05 1 320 . 36 ILE CG2 C 17.92 0.5 1 321 . 36 ILE HG2 H 0.86 0.05 1 322 . 37 SER N N 126.94 0.5 1 323 . 37 SER H H 9.59 0.05 1 324 . 37 SER CA C 57.22 0.5 1 325 . 37 SER HA H 5.10 0.05 1 326 . 37 SER CB C 66.91 0.5 1 327 . 37 SER HB2 H 4.54 0.05 2 328 . 37 SER HB3 H 4.21 0.05 2 329 . 38 THR N N 112.61 0.5 1 330 . 38 THR H H 8.84 0.05 1 331 . 38 THR CA C 66.31 0.5 1 332 . 38 THR HA H 3.71 0.05 1 333 . 38 THR CB C 67.92 0.5 1 334 . 38 THR HB H 4.21 0.05 1 335 . 38 THR CG2 C 22.73 0.5 1 336 . 38 THR HG2 H 1.28 0.05 1 337 . 39 LYS N N 123.20 0.5 1 338 . 39 LYS H H 8.04 0.05 1 339 . 39 LYS CA C 59.94 0.5 1 340 . 39 LYS HA H 4.05 0.05 1 341 . 39 LYS CB C 32.22 0.5 1 342 . 39 LYS HB2 H 1.84 0.05 2 343 . 39 LYS HB3 H 1.72 0.05 2 344 . 39 LYS CG C 24.58 0.5 1 345 . 39 LYS HG2 H 1.49 0.05 2 346 . 39 LYS HG3 H 1.31 0.05 2 347 . 39 LYS CE C 41.94 0.5 1 348 . 39 LYS HE2 H 3.03 0.05 2 349 . 40 GLU N N 120.02 0.5 1 350 . 40 GLU H H 7.62 0.05 1 351 . 40 GLU CA C 60.69 0.5 1 352 . 40 GLU HA H 4.16 0.05 1 353 . 40 GLU CB C 30.18 0.5 1 354 . 40 GLU HB2 H 2.41 0.05 2 355 . 40 GLU CG C 33.61 0.5 1 356 . 40 GLU HG2 H 2.54 0.05 2 357 . 41 LEU N N 119.22 0.5 1 358 . 41 LEU H H 8.16 0.05 1 359 . 41 LEU CA C 57.80 0.5 1 360 . 41 LEU HA H 4.04 0.05 1 361 . 41 LEU CB C 42.59 0.5 1 362 . 41 LEU HB2 H 1.59 0.05 2 363 . 41 LEU HB3 H 1.29 0.05 2 364 . 41 LEU CG C 26.60 0.5 1 365 . 41 LEU HG H 1.44 0.05 1 366 . 41 LEU CD1 C 26.50 0.5 1 367 . 41 LEU HD1 H 0.72 0.05 2 368 . 41 LEU CD2 C 23.61 0.5 1 369 . 41 LEU HD2 H 0.65 0.05 2 370 . 42 GLY N N 106.20 0.5 1 371 . 42 GLY H H 8.48 0.05 1 372 . 42 GLY CA C 48.15 0.5 1 373 . 42 GLY HA2 H 3.95 0.05 2 374 . 42 GLY HA3 H 3.54 0.05 2 375 . 43 LYS N N 121.30 0.5 1 376 . 43 LYS H H 7.34 0.05 1 377 . 43 LYS CA C 59.95 0.5 1 378 . 43 LYS HA H 4.00 0.05 1 379 . 43 LYS CB C 32.41 0.5 1 380 . 43 LYS HB2 H 1.97 0.05 2 381 . 43 LYS CG C 25.26 0.5 1 382 . 43 LYS HG2 H 1.41 0.05 2 383 . 44 VAL N N 119.75 0.5 1 384 . 44 VAL H H 7.61 0.05 1 385 . 44 VAL CA C 66.32 0.5 1 386 . 44 VAL HA H 3.55 0.05 1 387 . 44 VAL CB C 31.68 0.5 1 388 . 44 VAL HB H 1.91 0.05 1 389 . 44 VAL CG2 C 22.76 0.5 1 390 . 44 VAL HG2 H 0.54 0.05 2 391 . 44 VAL CG1 C 21.14 0.5 1 392 . 44 VAL HG1 H 0.56 0.05 2 393 . 45 MET N N 116.46 0.5 1 394 . 45 MET H H 8.45 0.05 1 395 . 45 MET CA C 58.42 0.5 1 396 . 45 MET HA H 4.16 0.05 1 397 . 45 MET CB C 31.20 0.5 1 398 . 45 MET HB2 H 2.13 0.05 2 399 . 45 MET HB3 H 1.69 0.05 2 400 . 45 MET CG C 33.51 0.5 1 401 . 45 MET HG2 H 2.53 0.05 2 402 . 45 MET CE C 17.75 0.5 1 403 . 45 MET HE H 1.88 0.05 1 404 . 46 ARG N N 119.22 0.5 1 405 . 46 ARG H H 8.15 0.05 1 406 . 46 ARG CA C 59.34 0.5 1 407 . 46 ARG HA H 4.65 0.05 1 408 . 46 ARG CB C 29.69 0.5 1 409 . 46 ARG HB2 H 1.96 0.05 2 410 . 46 ARG HB3 H 1.79 0.05 2 411 . 46 ARG CG C 28.59 0.5 1 412 . 46 ARG HG2 H 1.90 0.05 2 413 . 46 ARG HG3 H 1.79 0.05 2 414 . 46 ARG CD C 43.53 0.5 1 415 . 46 ARG HD2 H 3.31 0.05 2 416 . 46 ARG HD3 H 3.19 0.05 2 417 . 47 MET N N 122.60 0.5 1 418 . 47 MET H H 7.93 0.05 1 419 . 47 MET CA C 58.97 0.5 1 420 . 47 MET HA H 4.23 0.05 1 421 . 47 MET CB C 32.69 0.5 1 422 . 47 MET HB2 H 2.40 0.05 2 423 . 47 MET HB3 H 2.28 0.05 2 424 . 47 MET CG C 32.35 0.5 1 425 . 47 MET HG2 H 2.78 0.05 2 426 . 47 MET HG3 H 2.62 0.05 2 427 . 47 MET CE C 17.43 0.5 1 428 . 47 MET HE H 2.01 0.05 1 429 . 48 LEU N N 117.58 0.5 1 430 . 48 LEU H H 7.50 0.05 1 431 . 48 LEU CA C 54.60 0.5 1 432 . 48 LEU HA H 4.42 0.05 1 433 . 48 LEU CB C 41.81 0.5 1 434 . 48 LEU HB2 H 1.94 0.05 2 435 . 48 LEU HB3 H 1.86 0.05 2 436 . 48 LEU CG C 26.46 0.5 1 437 . 48 LEU HG H 1.93 0.05 1 438 . 48 LEU CD1 C 26.19 0.5 1 439 . 48 LEU HD1 H 0.91 0.05 2 440 . 48 LEU CD2 C 22.98 0.5 2 441 . 48 LEU HD2 H 0.85 0.05 2 442 . 49 GLY N N 107.57 0.5 1 443 . 49 GLY H H 7.87 0.05 1 444 . 49 GLY CA C 45.79 0.5 1 445 . 49 GLY HA2 H 4.21 0.05 2 446 . 49 GLY HA3 H 3.82 0.05 2 447 . 50 GLN N N 118.64 0.5 1 448 . 50 GLN H H 8.09 0.05 1 449 . 50 GLN CA C 53.85 0.5 1 450 . 50 GLN HA H 4.50 0.05 1 451 . 50 GLN CB C 30.83 0.5 1 452 . 50 GLN HB2 H 2.20 0.05 2 453 . 50 GLN HB3 H 1.65 0.05 2 454 . 50 GLN CG C 33.66 0.5 1 455 . 50 GLN HG2 H 2.20 0.05 2 456 . 50 GLN NE2 N 113.03 0.5 1 457 . 50 GLN HE21 H 7.39 0.05 2 458 . 50 GLN HE22 H 6.79 0.05 2 459 . 51 ASN N N 117.09 0.5 1 460 . 51 ASN H H 8.66 0.05 1 461 . 51 ASN CA C 51.16 0.5 1 462 . 51 ASN HA H 5.17 0.05 1 463 . 51 ASN CB C 39.42 0.5 1 464 . 51 ASN HB2 H 2.77 0.05 2 465 . 51 ASN HB3 H 2.52 0.05 2 466 . 51 ASN ND2 N 112.64 0.5 1 467 . 51 ASN HD21 H 7.52 0.05 2 468 . 51 ASN HD22 H 6.72 0.05 2 469 . 52 PRO CA C 62.33 0.5 1 470 . 52 PRO CB C 32.08 0.5 1 471 . 52 PRO CG C 27.82 0.5 1 472 . 52 PRO HG2 H 1.87 0.05 2 473 . 52 PRO CD C 49.87 0.5 1 474 . 52 PRO HD2 H 3.64 0.05 2 475 . 52 PRO HD3 H 3.29 0.05 2 476 . 53 THR N N 114.00 0.5 1 477 . 53 THR H H 8.85 0.05 1 478 . 53 THR CA C 60.34 0.5 1 479 . 53 THR HA H 4.64 0.05 1 480 . 53 THR CB C 68.25 0.5 1 481 . 53 THR HB H 4.80 0.05 1 482 . 53 THR CG2 C 22.11 0.5 1 483 . 53 THR HG2 H 1.42 0.05 1 484 . 54 PRO CA C 66.13 0.5 1 485 . 54 PRO HA H 4.18 0.05 1 486 . 54 PRO CB C 31.80 0.5 1 487 . 54 PRO HB2 H 2.46 0.05 2 488 . 54 PRO HB3 H 1.94 0.05 2 489 . 54 PRO CG C 28.07 0.5 1 490 . 54 PRO HG2 H 2.26 0.05 2 491 . 54 PRO HG3 H 2.03 0.05 2 492 . 54 PRO CD C 50.36 0.5 1 493 . 54 PRO HD2 H 3.94 0.05 2 494 . 55 GLU N N 117.50 0.5 1 495 . 55 GLU H H 8.81 0.05 1 496 . 55 GLU CA C 60.64 0.5 1 497 . 55 GLU HA H 4.04 0.05 1 498 . 55 GLU CB C 28.95 0.5 1 499 . 55 GLU HB2 H 2.07 0.05 2 500 . 55 GLU HB3 H 1.95 0.05 2 501 . 55 GLU CG C 37.23 0.5 1 502 . 55 GLU HG2 H 2.47 0.05 2 503 . 55 GLU HG3 H 2.32 0.05 2 504 . 56 GLU N N 121.80 0.5 1 505 . 56 GLU H H 7.81 0.05 1 506 . 56 GLU CA C 59.05 0.5 1 507 . 56 GLU HA H 4.01 0.05 1 508 . 56 GLU CB C 30.01 0.5 1 509 . 56 GLU HB2 H 2.38 0.05 2 510 . 56 GLU HB3 H 1.88 0.05 2 511 . 57 LEU N N 118.95 0.5 1 512 . 57 LEU H H 8.14 0.05 1 513 . 57 LEU CA C 57.73 0.5 1 514 . 57 LEU HA H 4.03 0.05 1 515 . 57 LEU CB C 42.66 0.5 1 516 . 57 LEU HB2 H 2.07 0.05 2 517 . 57 LEU HB3 H 1.19 0.05 2 518 . 57 LEU CG C 26.70 0.5 1 519 . 57 LEU HG H 1.74 0.05 1 520 . 57 LEU CD1 C 25.72 0.5 1 521 . 57 LEU HD1 H 0.87 0.05 2 522 . 57 LEU CD2 C 23.72 0.5 2 523 . 57 LEU HD2 H 0.75 0.05 2 524 . 58 GLN N N 118.31 0.5 1 525 . 58 GLN H H 7.99 0.05 1 526 . 58 GLN CA C 58.24 0.5 1 527 . 58 GLN HA H 3.69 0.05 1 528 . 58 GLN CB C 28.53 0.5 1 529 . 58 GLN HB2 H 2.17 0.05 2 530 . 58 GLN CG C 33.62 0.5 1 531 . 58 GLN HG2 H 2.50 0.05 2 532 . 58 GLN HG3 H 2.40 0.05 2 533 . 58 GLN NE2 N 115.53 0.5 1 534 . 58 GLN HE21 H 8.03 0.05 2 535 . 58 GLN HE22 H 6.70 0.05 2 536 . 59 GLU N N 119.15 0.5 1 537 . 59 GLU H H 7.91 0.05 1 538 . 59 GLU CA C 59.60 0.5 1 539 . 59 GLU HA H 4.07 0.05 1 540 . 59 GLU CB C 29.50 0.5 1 541 . 59 GLU HB2 H 2.16 0.05 2 542 . 59 GLU HB3 H 2.08 0.05 2 543 . 59 GLU CG C 36.09 0.5 1 544 . 59 GLU HG2 H 2.46 0.05 2 545 . 59 GLU HG3 H 2.29 0.05 2 546 . 60 MET N N 117.90 0.5 1 547 . 60 MET H H 7.69 0.05 1 548 . 60 MET CA C 59.49 0.5 1 549 . 60 MET HA H 4.06 0.05 1 550 . 60 MET CB C 33.78 0.5 1 551 . 60 MET HB2 H 2.28 0.05 2 552 . 60 MET HB3 H 1.95 0.05 2 553 . 60 MET CG C 33.27 0.5 1 554 . 60 MET HG2 H 2.86 0.05 2 555 . 60 MET HG3 H 2.49 0.05 2 556 . 60 MET CE C 17.89 0.5 1 557 . 60 MET HE H 2.01 0.05 1 558 . 61 ILE N N 118.27 0.5 1 559 . 61 ILE H H 7.49 0.05 1 560 . 61 ILE CA C 63.66 0.5 1 561 . 61 ILE HA H 3.54 0.05 1 562 . 61 ILE CB C 36.92 0.5 1 563 . 61 ILE HB H 2.04 0.05 1 564 . 61 ILE CG1 C 28.59 0.5 2 565 . 61 ILE HG12 H 1.50 0.05 1 566 . 61 ILE HG13 H 1.25 0.05 1 567 . 61 ILE CD1 C 11.73 0.5 1 568 . 61 ILE HD1 H 0.65 0.05 1 569 . 61 ILE CG2 C 16.25 0.5 1 570 . 61 ILE HG2 H 0.77 0.05 1 571 . 62 ASP N N 119.80 0.5 1 572 . 62 ASP H H 8.73 0.05 1 573 . 62 ASP CA C 57.58 0.5 1 574 . 62 ASP HA H 4.33 0.05 1 575 . 62 ASP CB C 40.31 0.5 1 576 . 62 ASP HB2 H 2.79 0.05 2 577 . 62 ASP HB3 H 2.68 0.05 2 578 . 63 GLU N N 116.25 0.5 1 579 . 63 GLU H H 7.57 0.05 1 580 . 63 GLU CA C 58.69 0.5 1 581 . 63 GLU HA H 4.08 0.05 1 582 . 63 GLU CB C 30.40 0.5 1 583 . 63 GLU HB2 H 2.17 0.05 2 584 . 63 GLU HB3 H 2.03 0.05 2 585 . 63 GLU CG C 36.13 0.5 1 586 . 63 GLU HG2 H 2.44 0.05 2 587 . 63 GLU HG3 H 2.30 0.05 2 588 . 64 VAL N N 111.65 0.5 1 589 . 64 VAL H H 7.29 0.05 1 590 . 64 VAL CA C 61.15 0.5 1 591 . 64 VAL HA H 4.33 0.05 1 592 . 64 VAL CB C 32.88 0.5 1 593 . 64 VAL HB H 2.23 0.05 1 594 . 64 VAL CG2 C 21.18 0.5 1 595 . 64 VAL HG2 H 0.94 0.05 2 596 . 64 VAL CG1 C 22.52 0.5 1 597 . 64 VAL HG1 H 0.81 0.05 2 598 . 65 ASP N N 121.55 0.5 1 599 . 65 ASP H H 7.80 0.05 1 600 . 65 ASP CA C 53.51 0.5 1 601 . 65 ASP HA H 4.55 0.05 1 602 . 65 ASP CB C 40.85 0.5 1 603 . 65 ASP HB2 H 2.80 0.05 2 604 . 65 ASP HB3 H 2.44 0.05 2 605 . 66 GLU N N 128.20 0.5 1 606 . 66 GLU H H 8.27 0.05 1 607 . 66 GLU CA C 58.34 0.5 1 608 . 66 GLU HA H 4.23 0.05 1 609 . 66 GLU CB C 30.96 0.5 1 610 . 66 GLU HB2 H 2.20 0.05 2 611 . 66 GLU HB3 H 2.10 0.05 2 612 . 66 GLU CG C 35.97 0.5 1 613 . 66 GLU HG2 H 2.43 0.05 2 614 . 66 GLU HG3 H 2.31 0.05 2 615 . 67 ASP N N 115.18 0.5 1 616 . 67 ASP H H 8.05 0.05 1 617 . 67 ASP CA C 52.62 0.5 1 618 . 67 ASP HA H 4.72 0.05 1 619 . 67 ASP CB C 40.33 0.5 1 620 . 67 ASP HB2 H 3.14 0.05 2 621 . 67 ASP HB3 H 2.76 0.05 2 622 . 68 GLY N N 109.25 0.5 1 623 . 68 GLY H H 7.78 0.05 1 624 . 68 GLY CA C 47.09 0.5 1 625 . 68 GLY HA2 H 3.92 0.05 2 626 . 68 GLY HA3 H 3.79 0.05 2 627 . 69 SER N N 117.21 0.5 1 628 . 69 SER H H 8.54 0.05 1 629 . 69 SER CA C 60.21 0.5 1 630 . 69 SER HA H 4.23 0.05 1 631 . 69 SER CB C 64.79 0.5 1 632 . 69 SER HB2 H 4.23 0.05 2 633 . 69 SER HB3 H 4.04 0.05 2 634 . 70 GLY N N 116.24 0.5 1 635 . 70 GLY H H 10.72 0.05 1 636 . 70 GLY CA C 45.59 0.5 1 637 . 70 GLY HA2 H 3.54 0.05 2 638 . 70 GLY HA3 H 4.27 0.05 2 639 . 71 THR N N 107.53 0.5 1 640 . 71 THR H H 7.63 0.05 1 641 . 71 THR CA C 58.33 0.5 1 642 . 71 THR HA H 4.94 0.05 1 643 . 71 THR CB C 73.75 0.5 1 644 . 71 THR HB H 3.83 0.05 1 645 . 71 THR CG2 C 22.53 0.5 1 646 . 71 THR HG2 H 1.15 0.05 1 647 . 72 VAL N N 127.10 0.5 1 648 . 72 VAL H H 9.72 0.05 1 649 . 72 VAL CA C 61.68 0.5 1 650 . 72 VAL HA H 5.06 0.05 1 651 . 72 VAL CB C 34.02 0.5 1 652 . 72 VAL HB H 2.26 0.05 1 653 . 72 VAL CG2 C 21.68 0.5 1 654 . 72 VAL HG2 H 1.25 0.05 2 655 . 72 VAL CG1 C 23.23 0.5 1 656 . 72 VAL HG1 H 0.98 0.05 2 657 . 73 ASP N N 129.50 0.5 1 658 . 73 ASP H H 8.92 0.05 1 659 . 73 ASP CA C 52.38 0.5 1 660 . 73 ASP HA H 5.19 0.05 1 661 . 73 ASP CB C 42.24 0.5 1 662 . 73 ASP HB2 H 3.32 0.05 2 663 . 73 ASP HB3 H 2.80 0.05 2 664 . 74 PHE N N 118.48 0.5 1 665 . 74 PHE H H 8.52 0.05 1 666 . 74 PHE CA C 61.01 0.5 1 667 . 74 PHE HA H 3.35 0.05 1 668 . 74 PHE CB C 38.38 0.5 1 669 . 74 PHE HB2 H 2.53 0.05 2 670 . 74 PHE HB3 H 2.28 0.05 2 671 . 74 PHE CD1 C 131.90 0.5 1 672 . 74 PHE HD1 H 6.68 0.05 1 673 . 74 PHE CE1 C 130.43 0.5 1 674 . 74 PHE HE1 H 7.15 0.05 1 675 . 74 PHE CE2 C 130.43 0.5 1 676 . 74 PHE HE2 H 7.15 0.05 1 677 . 74 PHE CD2 C 131.90 0.5 1 678 . 74 PHE HD2 H 6.68 0.05 1 679 . 75 ASP N N 118.51 0.5 1 680 . 75 ASP H H 7.70 0.05 1 681 . 75 ASP CA C 58.07 0.5 1 682 . 75 ASP HA H 4.01 0.05 1 683 . 75 ASP CB C 40.41 0.5 1 684 . 75 ASP HB2 H 2.73 0.05 2 685 . 75 ASP HB3 H 2.54 0.05 2 686 . 76 GLU N N 120.61 0.5 1 687 . 76 GLU H H 8.44 0.05 1 688 . 76 GLU CA C 58.45 0.5 1 689 . 76 GLU HA H 3.98 0.05 1 690 . 76 GLU CB C 30.13 0.5 1 691 . 76 GLU HB2 H 2.04 0.05 2 692 . 76 GLU CG C 37.13 0.5 1 693 . 76 GLU HG2 H 2.93 0.05 2 694 . 76 GLU HG3 H 2.45 0.05 2 695 . 77 PHE N N 123.30 0.5 1 696 . 77 PHE H H 8.82 0.05 1 697 . 77 PHE CA C 61.08 0.5 1 698 . 77 PHE HA H 3.83 0.05 1 699 . 77 PHE CB C 40.02 0.5 1 700 . 77 PHE HB2 H 3.30 0.05 2 701 . 77 PHE HB3 H 3.06 0.05 2 702 . 77 PHE CD1 C 131.43 0.5 1 703 . 77 PHE HD1 H 6.92 0.05 1 704 . 77 PHE HE1 H 7.27 0.05 1 705 . 77 PHE HE2 H 7.27 0.05 1 706 . 77 PHE CD2 C 131.43 0.5 1 707 . 77 PHE HD2 H 6.92 0.05 1 708 . 78 LEU N N 119.85 0.5 1 709 . 78 LEU H H 8.27 0.05 1 710 . 78 LEU CA C 58.05 0.5 1 711 . 78 LEU HA H 3.37 0.05 1 712 . 78 LEU CB C 41.63 0.5 1 713 . 78 LEU HB2 H 1.61 0.05 2 714 . 78 LEU HB3 H 1.13 0.05 2 715 . 78 LEU CG C 25.91 0.5 1 716 . 78 LEU HG H 1.05 0.05 1 717 . 78 LEU CD1 C 24.46 0.5 1 718 . 78 LEU HD1 H 0.69 0.05 2 719 . 78 LEU CD2 C 25.72 0.5 1 720 . 78 LEU HD2 H 0.58 0.05 2 721 . 79 VAL N N 117.97 0.5 1 722 . 79 VAL H H 7.23 0.05 1 723 . 79 VAL CA C 66.73 0.5 1 724 . 79 VAL HA H 3.25 0.05 1 725 . 79 VAL CB C 31.32 0.5 1 726 . 79 VAL HB H 2.07 0.05 1 727 . 79 VAL CG2 C 23.61 0.5 1 728 . 79 VAL HG2 H 0.99 0.05 2 729 . 79 VAL CG1 C 21.54 0.5 1 730 . 79 VAL HG1 H 0.68 0.05 2 731 . 80 MET N N 119.60 0.5 1 732 . 80 MET H H 7.53 0.05 1 733 . 80 MET CA C 59.18 0.5 1 734 . 80 MET HA H 3.65 0.05 1 735 . 80 MET CB C 32.12 0.5 1 736 . 80 MET HB2 H 1.85 0.05 2 737 . 80 MET CG C 31.12 0.5 1 738 . 80 MET HG2 H 2.27 0.05 2 739 . 80 MET HG3 H 2.00 0.05 2 740 . 80 MET CE C 41.37 0.5 1 741 . 80 MET HE H 1.35 0.05 1 742 . 81 MET N N 117.64 0.5 1 743 . 81 MET H H 7.95 0.05 1 744 . 81 MET CA C 56.61 0.5 1 745 . 81 MET HA H 3.99 0.05 1 746 . 81 MET CB C 31.39 0.5 1 747 . 81 MET HB2 H 1.46 0.05 2 748 . 81 MET HB3 H 1.03 0.05 2 749 . 81 MET CG C 31.96 0.5 1 750 . 81 MET HG2 H 1.27 0.05 2 751 . 81 MET HG3 H 1.47 0.05 2 752 . 81 MET CE C 17.80 0.5 1 753 . 81 MET HE H 2.01 0.05 1 754 . 82 VAL N N 117.96 0.5 1 755 . 82 VAL H H 8.08 0.05 1 756 . 82 VAL CA C 65.98 0.5 1 757 . 82 VAL HA H 3.82 0.05 1 758 . 82 VAL CB C 31.28 0.5 1 759 . 82 VAL HB H 2.17 0.05 1 760 . 82 VAL CG2 C 22.64 0.5 1 761 . 82 VAL HG2 H 1.08 0.05 2 762 . 82 VAL CG1 C 21.94 0.5 1 763 . 82 VAL HG1 H 0.99 0.05 2 764 . 83 ARG N N 120.55 0.5 1 765 . 83 ARG H H 8.01 0.05 1 766 . 83 ARG CA C 59.50 0.5 1 767 . 83 ARG HA H 3.85 0.05 1 768 . 83 ARG CB C 30.11 0.5 1 769 . 83 ARG HB2 H 1.76 0.05 2 770 . 83 ARG HB3 H 1.60 0.05 2 771 . 83 ARG CG C 27.48 0.5 1 772 . 83 ARG HG2 H 1.48 0.05 2 773 . 83 ARG HG3 H 1.17 0.05 2 774 . 83 ARG CD C 43.80 0.5 1 775 . 83 ARG HD2 H 2.82 0.05 2 776 . 83 ARG HD3 H 2.75 0.05 2 777 . 84 CYS N N 115.99 0.5 1 778 . 84 CYS H H 7.83 0.05 1 779 . 84 CYS CA C 61.47 0.5 1 780 . 84 CYS HA H 4.33 0.05 1 781 . 84 CYS CB C 27.68 0.5 1 782 . 84 CYS HB2 H 2.94 0.05 2 783 . 84 CYS HB3 H 2.90 0.05 2 784 . 85 MET N N 119.57 0.5 1 785 . 85 MET H H 7.83 0.05 1 786 . 85 MET CA C 57.30 0.5 1 787 . 85 MET HA H 4.34 0.05 1 788 . 85 MET CB C 33.63 0.5 1 789 . 85 MET HB2 H 2.21 0.05 2 790 . 85 MET CG C 32.35 0.5 1 791 . 85 MET HG2 H 2.81 0.05 2 792 . 85 MET HG3 H 2.61 0.05 2 793 . 85 MET CE C 17.43 0.5 1 794 . 85 MET HE H 2.12 0.05 1 795 . 86 LYS N N 120.45 0.5 1 796 . 86 LYS H H 7.80 0.05 1 797 . 86 LYS CA C 56.56 0.5 1 798 . 86 LYS HA H 4.33 0.05 1 799 . 86 LYS CB C 33.11 0.5 1 800 . 86 LYS HB2 H 1.94 0.05 2 801 . 86 LYS HB3 H 1.87 0.05 2 802 . 86 LYS CG C 24.57 0.5 1 803 . 86 LYS HG2 H 1.52 0.05 2 804 . 86 LYS CD C 29.01 0.5 1 805 . 86 LYS HD2 H 1.71 0.05 2 806 . 86 LYS CE C 42.07 0.5 1 807 . 86 LYS HE2 H 3.00 0.05 2 808 . 87 ASP N N 122.05 0.5 1 809 . 87 ASP H H 8.19 0.05 1 810 . 87 ASP CA C 54.58 0.5 1 811 . 87 ASP HA H 4.66 0.05 1 812 . 87 ASP CB C 41.39 0.5 1 813 . 87 ASP HB2 H 2.79 0.05 2 814 . 87 ASP HB3 H 2.69 0.05 2 815 . 88 ASP N N 122.11 0.5 1 816 . 88 ASP H H 8.24 0.05 1 817 . 88 ASP CA C 54.02 0.5 1 818 . 88 ASP HA H 4.72 0.05 1 819 . 88 ASP CB C 41.34 0.5 1 820 . 88 ASP HB2 H 2.69 0.05 2 821 . 89 SER N N 121.69 0.5 1 822 . 89 SER H H 7.89 0.05 1 823 . 89 SER CA C 60.28 0.5 1 824 . 89 SER HA H 4.24 0.05 1 825 . 89 SER CB C 64.84 0.5 1 826 . 89 SER HB2 H 3.88 0.05 2 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cTnI Switch Peptide' _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 1 147 1 ARG H H 8.00 0.05 1 2 147 1 ARG HA H 4.29 0.05 1 3 147 1 ARG HB2 H 1.62 0.05 2 4 147 1 ARG HG2 H 1.74 0.05 2 5 147 1 ARG HG3 H 1.80 0.05 2 6 148 2 ILE H H 8.19 0.05 1 7 148 2 ILE HA H 4.24 0.05 1 8 148 2 ILE HB H 1.86 0.05 1 9 148 2 ILE HG12 H 1.48 0.05 1 10 148 2 ILE HD1 H 0.91 0.05 1 11 149 3 SER H H 8.28 0.05 1 12 149 3 SER HA H 4.49 0.05 1 13 149 3 SER HB2 H 4.07 0.05 2 14 149 3 SER HB3 H 3.92 0.05 2 15 150 4 ALA H H 8.62 0.05 1 16 150 4 ALA HA H 4.19 0.05 1 17 150 4 ALA HB H 1.44 0.05 1 18 151 5 ASP H H 8.29 0.05 1 19 151 5 ASP HA H 4.44 0.05 1 20 151 5 ASP HB2 H 2.66 0.05 2 21 152 6 ALA H H 8.03 0.05 1 22 152 6 ALA HA H 4.17 0.05 1 23 152 6 ALA HB H 1.48 0.05 1 24 153 7 MET H H 8.18 0.05 1 25 153 7 MET HA H 4.24 0.05 1 26 153 7 MET HB2 H 2.13 0.05 2 27 153 7 MET HG2 H 2.64 0.05 2 28 154 8 MET H H 8.19 0.05 1 29 154 8 MET HA H 4.35 0.05 1 30 154 8 MET HB2 H 2.13 0.05 2 31 154 8 MET HB3 H 2.19 0.05 2 32 154 8 MET HG2 H 2.68 0.05 2 33 155 9 GLN H H 8.21 0.05 1 34 155 9 GLN HA H 4.07 0.05 1 35 155 9 GLN HB2 H 2.11 0.05 2 36 155 9 GLN HG2 H 2.41 0.05 2 37 155 9 GLN HG3 H 2.46 0.05 2 38 156 10 ALA H H 7.94 0.05 1 39 156 10 ALA HA H 4.21 0.05 1 40 156 10 ALA HB H 1.49 0.05 1 41 157 11 LEU H H 7.94 0.05 1 42 157 11 LEU HA H 4.21 0.05 1 43 157 11 LEU HB2 H 1.75 0.05 2 44 157 11 LEU HB3 H 1.82 0.05 2 45 157 11 LEU HG H 1.64 0.05 1 46 157 11 LEU HD1 H 0.92 0.05 2 47 157 11 LEU HD2 H 0.86 0.05 2 48 158 12 LEU H H 8.09 0.05 1 49 158 12 LEU HA H 4.27 0.05 1 50 158 12 LEU HB2 H 1.76 0.05 2 51 158 12 LEU HB3 H 1.78 0.05 2 52 158 12 LEU HG H 1.57 0.05 1 53 158 12 LEU HD1 H 0.92 0.05 2 54 158 12 LEU HD2 H 0.84 0.05 2 55 159 13 GLY H H 8.07 0.05 1 56 159 13 GLY HA2 H 3.95 0.05 2 57 160 14 ALA H H 8.08 0.05 1 58 160 14 ALA HA H 4.29 0.05 1 59 160 14 ALA HB H 1.43 0.05 1 60 161 15 ARG HD2 H 3.21 0.05 2 61 162 16 ALA H H 8.07 0.05 1 62 162 16 ALA HA H 4.30 0.05 1 63 162 16 ALA HB H 1.42 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'cTnC Regulatory Domain' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 8 ALA H 8 ALA HA 4.78 . . 0.05 2 3JHNHA 9 VAL H 9 VAL HA 4.36 . . 0.05 3 3JHNHA 12 LEU H 12 LEU HA 4.71 . . 0.05 4 3JHNHA 14 GLU H 14 GLU HA 2.57 . . 0.05 5 3JHNHA 15 GLU H 15 GLU HA 3.70 . . 0.05 6 3JHNHA 16 GLN H 16 GLN HA 4.04 . . 0.05 7 3JHNHA 17 LYS H 17 LYS HA 4.25 . . 0.05 8 3JHNHA 18 ASN H 18 ASN HA 3.87 . . 0.05 9 3JHNHA 19 GLU H 19 GLU HA 4.68 . . 0.05 10 3JHNHA 20 PHE H 20 PHE HA 4.40 . . 0.05 11 3JHNHA 21 LYS H 21 LYS HA 3.52 . . 0.05 12 3JHNHA 23 ALA H 23 ALA HA 4.25 . . 0.05 13 3JHNHA 29 LEU H 29 LEU HA 3.77 . . 0.05 14 3JHNHA 31 ALA H 31 ALA HA 2.31 . . 0.05 15 3JHNHA 32 GLU H 32 GLU HA 4.13 . . 0.05 16 3JHNHA 33 ASP H 33 ASP HA 8.78 . . 0.05 17 3JHNHA 35 CYS H 35 CYS HA 8.55 . . 0.05 18 3JHNHA 37 SER H 37 SER HA 8.44 . . 0.05 19 3JHNHA 38 THR H 38 THR HA 2.81 . . 0.05 20 3JHNHA 39 LYS H 39 LYS HA 4.16 . . 0.05 21 3JHNHA 43 LYS H 43 LYS HA 4.13 . . 0.05 22 3JHNHA 45 MET H 45 MET HA 4.05 . . 0.05 23 3JHNHA 51 ASN H 51 ASN HA 5.80 . . 0.05 24 3JHNHA 55 GLU H 55 GLU HA 4.35 . . 0.05 25 3JHNHA 58 GLN H 58 GLN HA 4.05 . . 0.05 26 3JHNHA 59 GLU H 59 GLU HA 3.35 . . 0.05 27 3JHNHA 60 MET H 60 MET HA 4.14 . . 0.05 28 3JHNHA 61 ILE H 61 ILE HA 4.91 . . 0.05 29 3JHNHA 62 ASP H 62 ASP HA 3.50 . . 0.05 30 3JHNHA 63 GLU H 63 GLU HA 4.31 . . 0.05 31 3JHNHA 73 ASP H 73 ASP HA 8.53 . . 0.05 32 3JHNHA 79 VAL H 79 VAL HA 4.76 . . 0.05 33 3JHNHA 82 VAL H 82 VAL HA 4.42 . . 0.05 stop_ save_