data_16190 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the N-terminal domain of human cardiac troponin C bound to calcium ion and to the inhibitor W7 ; _BMRB_accession_number 16190 _BMRB_flat_file_name bmr16190.str _Entry_type new _Submission_date 2009-02-28 _Accession_date 2009-02-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Structure of the N-terminal domain of human cardiac troponin C bound to the inhibitor W7 determined through isotopically edited and filtered transferred NOEs. This is based on the initial coordinates of 1LXF, the intraprotein conformational restraints of 1MXL, and target geometries for a calcium-binding loop. The amine moiety of W7 is charged in this structure determination. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoffman Ryan M.B. . 2 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 21 "13C chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-06-17 update BMRB 'complete entry citation' 2009-05-29 update author 'update entry citation' 2009-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the inhibitor w7 bound to the regulatory domain of cardiac troponin C' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19419198 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoffman Ryan M.B. . 2 Sykes Brian D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5541 _Page_last 5552 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_1MXL _Saveframe_category citation _Citation_full . _Citation_title 'Binding of cardiac troponin-I147-163 induces a structural opening in human cardiac troponin-C' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10387074 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Monica X. . 2 Spyracopoulos Leonidas . . 3 Sykes Brian D. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 38 _Journal_issue 26 _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 8289 _Page_last 8298 _Year 1999 _Details . save_ save_1LXF _Saveframe_category 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 . _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 Biochemistry _Journal_name_full . _Journal_volume 277 _Journal_issue 34 _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 31124 _Page_last 31133 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cNTnC and WW7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cNTnC $cNTnC N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE $WW7 'calcium ion' $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 10038.240 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDS ; 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 SER 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 SER 85 MET 86 LYS 87 ASP 88 ASP 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 100.00 161 100.00 100.00 7.19e-54 BMRB 15388 F153W 100.00 161 100.00 100.00 7.19e-54 BMRB 15400 F153(FTR) 100.00 161 100.00 100.00 6.67e-54 BMRB 15427 F104(FTR) 100.00 161 100.00 100.00 7.19e-54 BMRB 16752 TnC 100.00 161 97.75 97.75 1.08e-52 BMRB 17103 cNTnC 100.00 89 97.75 97.75 7.20e-54 BMRB 19789 cNTnC 100.00 89 97.75 97.75 7.20e-54 BMRB 25034 cChimera 100.00 141 98.88 98.88 1.41e-54 BMRB 25035 cChimeraX 100.00 141 98.88 98.88 9.52e-55 BMRB 25120 cTnC 100.00 161 100.00 100.00 7.93e-54 BMRB 25495 cNTnC 100.00 89 97.75 97.75 7.20e-54 BMRB 25797 entity_1 100.00 89 98.88 98.88 6.18e-54 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 97.75 161 100.00 100.00 1.56e-52 PDB 1AP4 "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures" 100.00 89 97.75 97.75 7.20e-54 PDB 1DTL "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" 100.00 161 100.00 100.00 7.43e-54 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 100.00 100.00 7.43e-54 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 161 100.00 100.00 7.43e-54 PDB 1LA0 "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" 100.00 161 97.75 97.75 1.08e-52 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 97.75 97.75 7.20e-54 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 100.00 89 97.75 97.75 7.20e-54 PDB 1SPY "Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures" 100.00 89 97.75 97.75 7.20e-54 PDB 1WRK "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Orthrombic Crystal Form" 98.88 88 100.00 100.00 3.60e-54 PDB 1WRL "Crystal Structure Of The N-Terminal Domain Of Human Cardiac Troponin C In Complex With Trifluoperazine (Monoclinic Crystal Form" 98.88 88 100.00 100.00 3.60e-54 PDB 2CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 97.75 89 100.00 100.00 1.14e-53 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 100.00 161 100.00 100.00 7.19e-54 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 100.00 161 100.00 100.00 7.19e-54 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 100.00 161 100.00 100.00 6.67e-54 PDB 2JTZ "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" 100.00 161 100.00 100.00 6.67e-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 89 100.00 100.00 6.41e-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 97.75 97.75 7.20e-54 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 97.75 97.75 7.20e-54 PDB 2MKP "N Domain Of Cardiac Troponin C Bound To The Switch Fragment Of Fast Skeletal Troponin I At Ph 6" 100.00 89 97.75 97.75 7.20e-54 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 97.75 97.75 7.20e-54 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 97.75 97.75 7.20e-54 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 97.75 97.75 7.20e-54 PDB 4GJE "Crystal Structure Of The Refolded Amino-terminal Domain Of Human Cardiac Troponin C In Complex With Cadmium" 100.00 89 97.75 97.75 7.20e-54 DBJ BAA02369 "cardiac troponin C [Gallus gallus]" 100.00 161 97.75 97.75 1.08e-52 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 100.00 161 97.75 97.75 1.20e-52 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 100.00 161 97.75 97.75 1.20e-52 EMBL CAG46663 "TNNC1 [Homo sapiens]" 100.00 161 97.75 97.75 1.20e-52 EMBL CAG46683 "TNNC1 [Homo sapiens]" 100.00 161 97.75 97.75 1.20e-52 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 100.00 161 97.75 97.75 1.20e-52 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 100.00 161 97.75 97.75 1.10e-52 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 100.00 161 97.75 97.75 1.10e-52 GB AAA48654 "slow muscle troponin C [Gallus gallus]" 100.00 161 97.75 97.75 1.08e-52 GB AAB91994 "cardiac ventricular troponin C [Homo sapiens]" 100.00 160 97.75 97.75 1.20e-52 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 100.00 161 97.75 97.75 1.20e-52 PRF 1510257A "troponin C" 100.00 161 97.75 97.75 1.08e-52 PRF 750650A "troponin c,cardiac" 100.00 161 97.75 97.75 1.08e-52 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 100.00 161 97.75 97.75 1.10e-52 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 97.75 97.75 1.08e-52 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 100.00 161 97.75 97.75 1.08e-52 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 100.00 161 97.75 97.75 1.08e-52 REF NP_001291793 "troponin C type 1 (slow) [Ailuropoda melanoleuca]" 100.00 161 97.75 97.75 1.25e-52 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.75 97.75 1.20e-52 SP P09860 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.75 97.75 1.08e-52 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.75 97.75 1.10e-52 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.75 97.75 1.08e-52 SP P63316 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 97.75 97.75 1.20e-52 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 97.75 97.75 1.08e-52 stop_ save_ ############# # Ligands # ############# save_WW7 _Saveframe_category ligand _Mol_type non-polymer _Name_common "WW7 (N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE)" _BMRB_code . _PDB_code WW7 _Molecular_mass 340.868 _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 Tue Nov 18 21:00:00 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons S1 S1 S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? N1 N1 N . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? CL1 CL1 CL . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? N2 N2 N . 0 . ? HN1 HN1 H . 0 . ? H4 H4 H . 0 . ? H3 H3 H . 0 . ? H2 H2 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 DOUB S1 O1 ? ? DOUB S1 O2 ? ? SING S1 N1 ? ? SING S1 C1 ? ? SING N1 C11 ? ? SING N1 HN1 ? ? DOUB C4 C3 ? ? SING C4 C10 ? ? SING C4 H4 ? ? SING C3 C2 ? ? SING C3 H3 ? ? DOUB C2 C1 ? ? SING C2 H2 ? ? SING C1 C9 ? ? DOUB C9 C10 ? ? SING C9 C8 ? ? SING C10 C5 ? ? SING CL1 C5 ? ? DOUB C5 C6 ? ? SING C6 C7 ? ? SING C6 H6 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C14 C13 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 N2 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? 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 Tue Nov 18 18:34:14 2008 ; 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 _Details $cNTnC Human 9606 Eukaryota Metazoa Homo sapiens 'Recombinant protein. Mutated from wildtype TnC sequence at positions 35 and 84 (Cys substituted with Ser).' 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' . . . . pET $WW7 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cNTnC 0.8 mM '[U-99% 13C; U-99% 15N]' $CA 4.9 mM 'natural abundance' $WW7 0.8 mM 'natural abundance' imidazole 10 mM 'natural abundance' DSS 83 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version 8.0.a18 loop_ _Vendor _Address _Electronic_address 'One Moon Scientific Inc.' '1450 South Rolling Rd. Baltimore, NJ 21227' http://www.onemoonscientific.com stop_ loop_ _Task 'spectral assignment' stop_ _Details 'by Bruce Johnson, One Moon Scientific Inc.' save_ save_Fillshifts _Saveframe_category software _Name Fillshifts _Version 4.02 loop_ _Vendor _Address _Electronic_address 'Leigh Willard, Stephane Gagne, and Pascal Mercier' . . stop_ loop_ _Task 'averaging of chemical shifts' stop_ _Details 'by Leigh Willard, Stephane Gagne, and Pascal Mercier.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D-{1H,12C}-filtered-{1H,13C}-edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-{1H,12C}-filtered-{1H,13C}-edited NOESY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 0.25 pH temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D-{1H,12C}-filtered-{1H,13C}-edited NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chem_shift_reference _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 4 4 ILE HD1 H 0.7260 0.01 1 2 4 4 ILE CD1 C 13.3360 0.2 1 3 7 7 ALA HB H 1.4280 0.01 1 4 7 7 ALA CB C 18.1470 0.2 1 5 12 12 LEU HD2 H 0.9230 0.01 2 6 12 12 LEU CD2 C 23.2140 0.2 2 7 13 13 THR HG2 H 1.4200 0.01 1 8 13 13 THR CG2 C 21.7770 0.2 1 9 22 22 ALA HB H 1.5460 0.01 1 10 22 22 ALA CB C 18.0690 0.2 1 11 23 23 ALA HB H 1.7620 0.01 1 12 23 23 ALA CB C 18.5760 0.2 1 13 26 26 ILE HD1 H 0.8090 0.01 1 14 26 26 ILE CD1 C 12.9230 0.2 1 15 29 29 LEU HD2 H 0.9270 0.01 2 16 29 29 LEU CD2 C 24.9200 0.2 2 17 31 31 ALA HB H 1.5480 0.01 1 18 31 31 ALA CB C 19.5280 0.2 1 19 36 36 ILE HD1 H 0.6810 0.01 1 20 36 36 ILE CD1 C 14.9910 0.2 1 21 44 44 VAL HG1 H 0.6670 0.01 2 22 44 44 VAL HG2 H 0.3890 0.01 2 23 44 44 VAL CG1 C 21.2760 0.2 2 24 44 44 VAL CG2 C 21.5570 0.2 2 25 45 45 MET HE H 1.7310 0.01 1 26 45 45 MET CE C 17.8060 0.2 1 27 57 57 LEU HD2 H 0.8530 0.01 2 28 57 57 LEU CD2 C 25.2100 0.2 2 29 60 60 MET HE H 1.8300 0.01 1 30 60 60 MET CE C 17.2500 0.2 1 31 61 61 ILE HG2 H 0.8330 0.01 1 32 61 61 ILE CG2 C 16.4660 0.2 1 33 71 71 THR HG2 H 1.2650 0.01 1 34 71 71 THR CG2 C 22.5630 0.2 1 35 72 72 VAL HG1 H 0.7150 0.01 2 36 72 72 VAL CG1 C 22.7070 0.2 2 37 78 78 LEU HD2 H 0.6320 0.01 2 38 78 78 LEU CD2 C 25.7410 0.2 2 39 81 81 MET HE H 1.3870 0.01 1 40 81 81 MET CE C 17.3710 0.2 1 41 82 82 VAL HG2 H 1.1100 0.01 2 42 82 82 VAL CG2 C 22.1950 0.2 2 stop_ save_