data_17103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of the calcium-sensitizer, dfbp-o, in complex with the N-domain of troponin C and the switch region of troponin I ; _BMRB_accession_number 17103 _BMRB_flat_file_name bmr17103.str _Entry_type new _Submission_date 2010-08-03 _Accession_date 2010-08-03 _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 Sun Yin-Biao . . 3 Li Monica X. . 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" 535 "13C chemical shifts" 266 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-09 update BMRB 'update entry citation' 2010-09-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A structural and functional perspective into the mechanism of Ca(2+)-sensitizers that target the cardiac troponin complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20801130 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robertson Ian M. . 2 Sun Yin-Biao . . 3 Li Monica X. . 4 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Mol. Cell. Cardiol.' _Journal_name_full 'Journal of molecular and cellular cardiology' _Journal_volume 49 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1031 _Page_last 1041 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-sensitizer, dfbp-o, in complex with troponin C and the switch region of troponin I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cNTnC $cNTnC cTnI $cTnI 'Calcium ion' $CA '2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid' $dfbp-o 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 '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 . _Sequence_homology_query_revised_last_date 2015-10-14 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 5.53e-53 BMRB 15388 F153W 100.00 161 97.75 97.75 5.53e-53 BMRB 15400 F153(FTR) 100.00 161 97.75 97.75 4.75e-53 BMRB 15427 F104(FTR) 100.00 161 97.75 97.75 5.53e-53 BMRB 16190 cNTnC 100.00 89 97.75 97.75 6.87e-54 BMRB 16752 TnC 100.00 161 100.00 100.00 5.46e-55 BMRB 19789 cNTnC 100.00 89 100.00 100.00 1.04e-55 BMRB 25034 cChimera 100.00 141 98.88 98.88 3.31e-55 BMRB 25035 cChimeraX 100.00 141 98.88 98.88 2.78e-55 BMRB 25120 cTnC 100.00 161 97.75 97.75 5.65e-53 BMRB 25495 cNTnC 100.00 89 100.00 100.00 1.04e-55 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 97.75 161 97.70 97.70 1.47e-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 1.04e-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 5.71e-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 5.71e-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 5.71e-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 5.46e-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 1.04e-55 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 100.00 89 100.00 100.00 1.04e-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 1.04e-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 4.49e-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 4.49e-53 PDB 2CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 97.75 89 97.70 97.70 1.40e-52 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 100.00 161 97.75 97.75 5.53e-53 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 100.00 161 97.75 97.75 5.53e-53 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 100.00 161 97.75 97.75 4.75e-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 4.75e-53 PDB 2JXL "Solution Structure Of Cardiac N-Domain Troponin C Mutant F77w-V82a" 100.00 89 97.75 98.88 1.16e-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 6.87e-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 2.92e-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 1.04e-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 1.04e-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 1.04e-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 1.04e-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 1.04e-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 1.04e-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 1.04e-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 9.06e-55 DBJ BAA02369 "cardiac troponin C [Gallus gallus]" 100.00 161 100.00 100.00 5.46e-55 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 100.00 161 100.00 100.00 5.01e-55 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 100.00 161 100.00 100.00 5.01e-55 EMBL CAG46663 "TNNC1 [Homo sapiens]" 100.00 161 100.00 100.00 5.01e-55 EMBL CAG46683 "TNNC1 [Homo sapiens]" 100.00 161 100.00 100.00 5.01e-55 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 100.00 161 100.00 100.00 5.01e-55 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 100.00 161 100.00 100.00 4.96e-55 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 100.00 161 100.00 100.00 4.96e-55 GB AAA48654 "slow muscle troponin C [Gallus gallus]" 100.00 161 100.00 100.00 5.46e-55 GB AAA49502 "troponin C, partial [Coturnix coturnix]" 100.00 160 97.75 98.88 2.74e-52 PIR S07450 "troponin C - quail [Phasianidae gen. sp.]" 100.00 161 98.88 100.00 1.22e-54 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 100.00 161 100.00 100.00 5.01e-55 PRF 1403394A "slow/cardiac troponin C [Phasianidae gen. sp.]" 100.00 161 98.88 100.00 1.22e-54 PRF 1510257A "troponin C" 100.00 161 100.00 100.00 4.85e-55 PRF 750650A "troponin c,cardiac" 100.00 161 100.00 100.00 4.85e-55 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 100.00 161 100.00 100.00 4.96e-55 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 100.00 100.00 4.85e-55 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 100.00 161 100.00 100.00 4.85e-55 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 100.00 161 100.00 100.00 4.85e-55 REF NP_001291793 "troponin C type 1 (slow) [Ailuropoda melanoleuca]" 100.00 161 100.00 100.00 5.46e-55 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.01e-55 SP P05936 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 98.88 100.00 1.22e-54 SP P09860 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 5.46e-55 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 4.96e-55 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 100.00 161 100.00 100.00 4.85e-55 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 100.00 161 100.00 100.00 4.85e-55 stop_ save_ save_cTnI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cTnI(144-163) _Molecular_mass 2219.711 _Mol_thiol_state 'not present' _Details . _Residue_count 20 _Mol_residue_sequence RRVRISADAMMQALLGARAK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 144 ARG 2 145 ARG 3 146 VAL 4 147 ARG 5 148 ILE 6 149 SER 7 150 ALA 8 151 ASP 9 152 ALA 10 153 MET 11 154 MET 12 155 GLN 13 156 ALA 14 157 LEU 15 158 LEU 16 159 GLY 17 160 ALA 18 161 ARG 19 162 ALA 20 163 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 25034 cChimera 100.00 141 100.00 100.00 5.14e-03 BMRB 25035 cChimeraX 100.00 141 100.00 100.00 5.36e-03 BMRB 4824 TnI 85.00 26 100.00 100.00 6.13e-01 BMRB 5386 cTnI 85.00 17 100.00 100.00 7.62e-01 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 95.00 133 100.00 100.00 2.73e-02 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 100.00 180 100.00 100.00 1.04e-02 PDB 1LXF "Structure Of The Regulatory N-Domain Of Human Cardiac Troponin C In Complex With Human Cardiac Troponin-I(147- 163) And Bepridi" 85.00 17 100.00 100.00 7.62e-01 PDB 1MXL "Structure Of Cardiac Troponin C-troponin I Complex" 85.00 17 100.00 100.00 7.62e-01 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 20 100.00 100.00 8.66e-03 PDB 2KRD "Solution Structure Of The Regulatory Domain Of Human Cardiac C In Complex With The Switch Region Of Cardiac Troponin I A" 85.00 17 100.00 100.00 7.62e-01 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 20 100.00 100.00 8.66e-03 DBJ BAD97171 "troponin I, cardiac variant [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 EMBL CAA38102 "unnamed protein product [Homo sapiens]" 100.00 210 100.00 100.00 1.64e-02 EMBL CAA62301 "cardiac troponin I [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 EMBL CAG46782 "TNNI3 [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 EMBL CAH57016 "cardiac troponin I [Bos taurus]" 100.00 212 100.00 100.00 1.72e-02 EMBL CAH92121 "hypothetical protein [Pongo abelii]" 100.00 210 100.00 100.00 1.55e-02 GB AAA16157 "cardiac troponin I [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 GB AAH96165 "Troponin I type 3 (cardiac) [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 GB AAH96166 "Troponin I type 3 (cardiac) [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 GB AAH96167 "Troponin I type 3 (cardiac) [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 GB AAH99631 "Troponin I type 3 (cardiac) [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 PRF 1616225A "troponin I" 100.00 210 100.00 100.00 1.64e-02 REF NP_000354 "troponin I, cardiac muscle [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 REF NP_001035607 "troponin I, cardiac muscle [Bos taurus]" 100.00 212 100.00 100.00 1.72e-02 REF NP_001092069 "troponin I, cardiac muscle [Sus scrofa]" 100.00 211 100.00 100.00 1.80e-02 REF NP_001126240 "troponin I, cardiac muscle [Pongo abelii]" 100.00 210 100.00 100.00 1.55e-02 REF XP_001085820 "PREDICTED: troponin I, cardiac muscle isoform 1 [Macaca mulatta]" 100.00 210 100.00 100.00 1.75e-02 SP P08057 "RecName: Full=Troponin I, cardiac muscle; AltName: Full=Cardiac troponin I [Bos taurus]" 100.00 212 100.00 100.00 1.72e-02 SP P19429 "RecName: Full=Troponin I, cardiac muscle; AltName: Full=Cardiac troponin I [Homo sapiens]" 100.00 210 100.00 100.00 1.71e-02 TPG DAA19371 "TPA: troponin I, cardiac muscle [Bos taurus]" 100.00 212 100.00 100.00 1.72e-02 stop_ save_ ############# # Ligands # ############# 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 no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; 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 'not present' _Sequence_homology_query_date . save_ save_dfbp-o _Saveframe_category ligand _Mol_type non-polymer _Name_common dfbp-o _Molecular_mass 197.239 _Details . _Mol_thiol_state 'not present' _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 $cTnI 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' . . . . pET $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 . mM 0.5 1 '[U-99% 13C; U-99% 15N]' $cTnI . mM 2 4 'natural abundance' $dfbp-o . mM 2 4 'natural abundance' $CA . mM 2 4 'natural abundance' KCl 100 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' Imidazole 10 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_13C,_15N_Filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C, 15N Filtered NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N_Filtered_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered TOCSY' _Sample_label $sample_1 save_ save_2D_1H-19F_HOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-19F HOESY' _Sample_label $sample_1 save_ save_3D_13C_filtered,_edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C filtered, edited NOESY' _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 temperature 273 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.1 TFA F 19 'Aliphatic fluorine' ppm 0 internal direct . . . 1.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C, 15N Filtered NOESY' '2D 1H-19F HOESY' 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 HE H 2.122 0.02 1 2 1 1 MET CE C 16.971 0.5 1 3 2 2 ASP HA H 4.642 0.02 1 4 2 2 ASP HB2 H 2.704 0.02 1 5 2 2 ASP CA C 54.797 0.5 1 6 2 2 ASP CB C 41.653 0.5 1 7 3 3 ASP H H 8.517 0.02 1 8 3 3 ASP HA H 4.491 0.02 1 9 3 3 ASP HB2 H 2.707 0.02 2 10 3 3 ASP HB3 H 2.693 0.02 2 11 3 3 ASP CA C 56.006 0.5 1 12 3 3 ASP CB C 41.262 0.5 1 13 3 3 ASP N N 122.345 0.5 1 14 4 4 ILE H H 8.174 0.02 1 15 4 4 ILE HA H 3.910 0.02 1 16 4 4 ILE HB H 1.666 0.02 1 17 4 4 ILE HD1 H 0.686 0.02 1 18 4 4 ILE HG12 H 0.922 0.02 2 19 4 4 ILE HG13 H 0.911 0.02 2 20 4 4 ILE HG2 H 0.577 0.02 1 21 4 4 ILE CA C 63.663 0.5 1 22 4 4 ILE CB C 37.817 0.5 1 23 4 4 ILE CD1 C 13.427 0.5 1 24 4 4 ILE CG1 C 26.953 0.5 1 25 4 4 ILE CG2 C 17.195 0.5 1 26 4 4 ILE N N 119.363 0.5 1 27 5 5 TYR H H 7.679 0.02 1 28 5 5 TYR HA H 4.417 0.02 1 29 5 5 TYR HB2 H 2.931 0.02 2 30 5 5 TYR HB3 H 3.075 0.02 2 31 5 5 TYR HD1 H 7.055 0.02 3 32 5 5 TYR HE1 H 6.809 0.02 3 33 5 5 TYR CA C 59.762 0.5 1 34 5 5 TYR CB C 37.748 0.5 1 35 5 5 TYR N N 121.109 0.5 1 36 6 6 LYS H H 7.925 0.02 1 37 6 6 LYS HA H 3.973 0.02 1 38 6 6 LYS HB2 H 1.854 0.02 1 39 6 6 LYS HD2 H 1.711 0.02 1 40 6 6 LYS HE2 H 2.996 0.02 2 41 6 6 LYS HE3 H 2.991 0.02 2 42 6 6 LYS HG2 H 1.367 0.02 1 43 6 6 LYS HG3 H 1.503 0.02 2 44 6 6 LYS HZ H 7.699 0.02 1 45 6 6 LYS CA C 59.406 0.5 1 46 6 6 LYS CB C 32.382 0.5 1 47 6 6 LYS CD C 29.343 0.5 1 48 6 6 LYS CE C 12.097 0.5 1 49 6 6 LYS CG C 25.110 0.5 1 50 6 6 LYS N N 120.707 0.5 1 51 7 7 ALA H H 7.924 0.02 1 52 7 7 ALA HA H 4.149 0.02 1 53 7 7 ALA HB H 1.398 0.02 1 54 7 7 ALA CA C 54.562 0.5 1 55 7 7 ALA CB C 18.064 0.5 1 56 7 7 ALA N N 120.366 0.5 1 57 8 8 ALA H H 7.520 0.02 1 58 8 8 ALA HA H 4.169 0.02 1 59 8 8 ALA HB H 1.530 0.02 1 60 8 8 ALA CA C 54.591 0.5 1 61 8 8 ALA CB C 18.573 0.5 1 62 8 8 ALA N N 119.939 0.5 1 63 9 9 VAL H H 8.012 0.02 1 64 9 9 VAL HA H 3.570 0.02 1 65 9 9 VAL HB H 2.202 0.02 1 66 9 9 VAL HG1 H 0.914 0.02 1 67 9 9 VAL HG2 H 0.969 0.02 2 68 9 9 VAL CA C 66.097 0.5 1 69 9 9 VAL CB C 31.820 0.5 1 70 9 9 VAL CG1 C 21.959 0.5 1 71 9 9 VAL CG2 C 23.282 0.5 1 72 9 9 VAL N N 118.872 0.5 1 73 10 10 GLU H H 7.781 0.02 1 74 10 10 GLU HA H 4.107 0.02 1 75 10 10 GLU HB2 H 2.139 0.02 2 76 10 10 GLU HG2 H 2.332 0.02 1 77 10 10 GLU HG3 H 2.426 0.02 1 78 10 10 GLU CA C 58.252 0.5 1 79 10 10 GLU CB C 29.527 0.5 1 80 10 10 GLU CG C 36.514 0.5 1 81 10 10 GLU N N 118.559 0.5 1 82 11 11 GLN H H 7.381 0.02 1 83 11 11 GLN HA H 4.306 0.02 1 84 11 11 GLN HB2 H 2.050 0.02 2 85 11 11 GLN HB3 H 2.331 0.02 2 86 11 11 GLN HE22 H 7.438 0.02 2 87 11 11 GLN HG2 H 2.482 0.02 2 88 11 11 GLN CA C 55.598 0.5 1 89 11 11 GLN CB C 29.413 0.5 1 90 11 11 GLN CG C 34.146 0.5 1 91 11 11 GLN N N 114.895 0.5 1 92 12 12 LEU H H 7.372 0.02 1 93 12 12 LEU HA H 4.504 0.02 1 94 12 12 LEU HB2 H 1.432 0.02 1 95 12 12 LEU HB3 H 1.923 0.02 1 96 12 12 LEU HD1 H 0.922 0.02 1 97 12 12 LEU HD2 H 0.964 0.02 2 98 12 12 LEU HG H 2.152 0.02 1 99 12 12 LEU CA C 55.125 0.5 1 100 12 12 LEU CB C 43.193 0.5 1 101 12 12 LEU CD1 C 23.154 0.5 1 102 12 12 LEU CD2 C 27.335 0.5 1 103 12 12 LEU CG C 26.421 0.5 1 104 12 12 LEU N N 120.693 0.5 1 105 13 13 THR H H 8.913 0.02 1 106 13 13 THR HA H 4.450 0.02 1 107 13 13 THR HB H 4.798 0.02 1 108 13 13 THR HG2 H 1.391 0.02 1 109 13 13 THR CA C 60.735 0.5 1 110 13 13 THR CB C 71.073 0.5 1 111 13 13 THR CG2 C 21.851 0.5 1 112 13 13 THR N N 113.791 0.5 1 113 14 14 GLU H H 9.000 0.02 1 114 14 14 GLU HA H 3.983 0.02 1 115 14 14 GLU HB2 H 2.055 0.02 2 116 14 14 GLU HB3 H 2.045 0.02 2 117 14 14 GLU HG2 H 2.369 0.02 1 118 14 14 GLU HG3 H 2.315 0.02 2 119 14 14 GLU CA C 59.805 0.5 1 120 14 14 GLU CB C 29.344 0.5 1 121 14 14 GLU CG C 36.165 0.5 1 122 14 14 GLU N N 121.667 0.5 1 123 15 15 GLU H H 8.565 0.02 1 124 15 15 GLU HA H 4.042 0.02 1 125 15 15 GLU HB2 H 1.938 0.02 2 126 15 15 GLU HB3 H 2.065 0.02 2 127 15 15 GLU HG2 H 2.300 0.02 1 128 15 15 GLU CA C 60.303 0.5 1 129 15 15 GLU CB C 29.216 0.5 1 130 15 15 GLU CG C 36.824 0.5 1 131 15 15 GLU N N 117.743 0.5 1 132 16 16 GLN H H 7.843 0.02 1 133 16 16 GLN HA H 3.902 0.02 1 134 16 16 GLN HB2 H 1.664 0.02 2 135 16 16 GLN HE21 H 6.837 0.02 2 136 16 16 GLN HE22 H 7.476 0.02 2 137 16 16 GLN HG2 H 2.290 0.02 1 138 16 16 GLN HG3 H 2.351 0.02 2 139 16 16 GLN CA C 58.782 0.5 1 140 16 16 GLN CB C 29.767 0.5 1 141 16 16 GLN CG C 34.996 0.5 1 142 16 16 GLN N N 119.300 0.5 1 143 17 17 LYS H H 8.534 0.02 1 144 17 17 LYS HA H 4.010 0.02 1 145 17 17 LYS HB2 H 2.021 0.02 1 146 17 17 LYS HB3 H 2.011 0.02 2 147 17 17 LYS HD2 H 1.757 0.02 1 148 17 17 LYS HE2 H 2.952 0.02 1 149 17 17 LYS HG2 H 1.456 0.02 2 150 17 17 LYS HG3 H 1.436 0.02 2 151 17 17 LYS CA C 61.729 0.5 1 152 17 17 LYS CB C 32.104 0.5 1 153 17 17 LYS CE C 41.977 0.5 1 154 17 17 LYS N N 118.775 0.5 1 155 18 18 ASN H H 8.540 0.02 1 156 18 18 ASN HA H 4.570 0.02 1 157 18 18 ASN HB2 H 2.987 0.02 2 158 18 18 ASN HB3 H 2.810 0.02 1 159 18 18 ASN HD21 H 6.988 0.02 2 160 18 18 ASN HD22 H 7.614 0.02 2 161 18 18 ASN CA C 55.917 0.5 1 162 18 18 ASN CB C 37.840 0.5 1 163 18 18 ASN N N 117.734 0.5 1 164 19 19 GLU H H 8.000 0.02 1 165 19 19 GLU HA H 4.181 0.02 1 166 19 19 GLU HB2 H 1.923 0.02 2 167 19 19 GLU HB3 H 2.031 0.02 2 168 19 19 GLU HG2 H 2.165 0.02 2 169 19 19 GLU HG3 H 2.352 0.02 1 170 19 19 GLU CA C 59.632 0.5 1 171 19 19 GLU CB C 29.362 0.5 1 172 19 19 GLU CG C 36.648 0.5 1 173 19 19 GLU N N 123.453 0.5 1 174 20 20 PHE H H 8.417 0.02 1 175 20 20 PHE HA H 4.901 0.02 1 176 20 20 PHE HB2 H 3.464 0.02 1 177 20 20 PHE HB3 H 3.458 0.02 2 178 20 20 PHE HD1 H 7.247 0.02 3 179 20 20 PHE HE1 H 7.403 0.02 3 180 20 20 PHE HZ H 7.513 0.02 1 181 20 20 PHE CA C 59.798 0.5 1 182 20 20 PHE CB C 38.007 0.5 1 183 20 20 PHE N N 117.717 0.5 1 184 21 21 LYS H H 8.892 0.02 1 185 21 21 LYS HA H 4.018 0.02 1 186 21 21 LYS HB2 H 1.748 0.02 2 187 21 21 LYS HB3 H 2.041 0.02 2 188 21 21 LYS HD2 H 0.422 0.02 2 189 21 21 LYS HD3 H 1.474 0.02 2 190 21 21 LYS HE2 H 2.685 0.02 2 191 21 21 LYS HG2 H 1.187 0.02 1 192 21 21 LYS CA C 58.669 0.5 1 193 21 21 LYS CB C 31.742 0.5 1 194 21 21 LYS CD C 27.192 0.5 1 195 21 21 LYS CE C 12.263 0.5 1 196 21 21 LYS CG C 24.495 0.5 1 197 21 21 LYS N N 122.427 0.5 1 198 22 22 ALA H H 7.865 0.02 1 199 22 22 ALA HA H 4.196 0.02 1 200 22 22 ALA HB H 1.560 0.02 1 201 22 22 ALA CA C 55.108 0.5 1 202 22 22 ALA CB C 17.682 0.5 1 203 22 22 ALA N N 121.299 0.5 1 204 23 23 ALA H H 7.932 0.02 1 205 23 23 ALA HA H 4.094 0.02 1 206 23 23 ALA HB H 1.859 0.02 1 207 23 23 ALA CA C 55.113 0.5 1 208 23 23 ALA CB C 18.889 0.5 1 209 23 23 ALA N N 118.974 0.5 1 210 24 24 PHE H H 8.881 0.02 1 211 24 24 PHE HA H 3.479 0.02 1 212 24 24 PHE HB2 H 2.936 0.02 1 213 24 24 PHE HB3 H 3.219 0.02 1 214 24 24 PHE HD1 H 6.592 0.02 3 215 24 24 PHE HE1 H -2.790 0.02 3 216 24 24 PHE HZ H 7.582 0.02 1 217 24 24 PHE CA C 62.389 0.5 1 218 24 24 PHE CB C 39.795 0.5 1 219 24 24 PHE N N 120.931 0.5 1 220 25 25 ASP H H 8.627 0.02 1 221 25 25 ASP HA H 4.238 0.02 1 222 25 25 ASP HB2 H 2.506 0.02 1 223 25 25 ASP HB3 H 2.760 0.02 1 224 25 25 ASP CA C 56.960 0.5 1 225 25 25 ASP CB C 39.981 0.5 1 226 25 25 ASP N N 116.610 0.5 1 227 26 26 ILE H H 7.240 0.02 1 228 26 26 ILE HA H 3.779 0.02 1 229 26 26 ILE HB H 1.977 0.02 1 230 26 26 ILE HD1 H 0.830 0.02 1 231 26 26 ILE HG12 H 1.244 0.02 2 232 26 26 ILE HG13 H 1.702 0.02 2 233 26 26 ILE HG2 H 0.845 0.02 1 234 26 26 ILE CA C 63.638 0.5 1 235 26 26 ILE CB C 37.620 0.5 1 236 26 26 ILE CD1 C 12.904 0.5 1 237 26 26 ILE CG1 C 28.659 0.5 1 238 26 26 ILE CG2 C 17.657 0.5 1 239 26 26 ILE N N 119.175 0.5 1 240 27 27 PHE H H 8.094 0.02 1 241 27 27 PHE HA H 4.092 0.02 1 242 27 27 PHE HB2 H 2.909 0.02 1 243 27 27 PHE HB3 H 3.079 0.02 2 244 27 27 PHE HD1 H 7.222 0.02 3 245 27 27 PHE HE1 H -2.750 0.02 3 246 27 27 PHE HZ H 7.008 0.02 1 247 27 27 PHE CA C 59.973 0.5 1 248 27 27 PHE CB C 39.903 0.5 1 249 27 27 PHE N N 122.486 0.5 1 250 28 28 VAL H H 7.553 0.02 1 251 28 28 VAL HA H 3.978 0.02 1 252 28 28 VAL HB H 1.908 0.02 1 253 28 28 VAL HG1 H -0.007 0.02 1 254 28 28 VAL HG2 H 0.588 0.02 1 255 28 28 VAL CA C 61.432 0.5 1 256 28 28 VAL CB C 31.592 0.5 1 257 28 28 VAL CG1 C 21.653 0.5 1 258 28 28 VAL CG2 C 18.318 0.5 1 259 28 28 VAL N N 106.807 0.5 1 260 29 29 LEU H H 7.235 0.02 1 261 29 29 LEU HA H 4.085 0.02 1 262 29 29 LEU HB2 H 1.589 0.02 2 263 29 29 LEU HB3 H 1.773 0.02 2 264 29 29 LEU HD1 H 0.886 0.02 2 265 29 29 LEU HD2 H 0.949 0.02 1 266 29 29 LEU HG H 1.834 0.02 1 267 29 29 LEU CA C 57.419 0.5 1 268 29 29 LEU CB C 41.527 0.5 1 269 29 29 LEU CD1 C 24.331 0.5 1 270 29 29 LEU CD2 C 24.948 0.5 2 271 29 29 LEU CG C 26.580 0.5 1 272 29 29 LEU N N 125.552 0.5 1 273 30 30 GLY H H 8.854 0.02 1 274 30 30 GLY HA2 H 3.759 0.02 1 275 30 30 GLY HA3 H 4.097 0.02 1 276 30 30 GLY CA C 45.398 0.5 1 277 30 30 GLY N N 112.494 0.5 1 278 31 31 ALA H H 8.047 0.02 1 279 31 31 ALA HA H 4.442 0.02 1 280 31 31 ALA HB H 1.499 0.02 1 281 31 31 ALA CA C 52.279 0.5 1 282 31 31 ALA CB C 19.862 0.5 1 283 31 31 ALA N N 124.322 0.5 1 284 32 32 GLU H H 9.190 0.02 1 285 32 32 GLU HA H 4.088 0.02 1 286 32 32 GLU HB2 H 2.055 0.02 2 287 32 32 GLU HG2 H 2.324 0.02 1 288 32 32 GLU CA C 58.952 0.5 1 289 32 32 GLU CB C 29.822 0.5 1 290 32 32 GLU CG C 36.354 0.5 1 291 32 32 GLU N N 125.138 0.5 1 292 33 33 ASP H H 8.163 0.02 1 293 33 33 ASP HA H 4.709 0.02 1 294 33 33 ASP HB2 H 2.629 0.02 2 295 33 33 ASP HB3 H 3.009 0.02 1 296 33 33 ASP CA C 52.902 0.5 1 297 33 33 ASP CB C 41.056 0.5 1 298 33 33 ASP N N 115.512 0.5 1 299 34 34 GLY H H 7.559 0.02 1 300 34 34 GLY HA2 H 3.862 0.02 1 301 34 34 GLY HA3 H 4.027 0.02 1 302 34 34 GLY CA C 46.616 0.5 1 303 34 34 GLY N N 105.827 0.5 1 304 35 35 CYS H H 7.468 0.02 1 305 35 35 CYS HA H 4.992 0.02 1 306 35 35 CYS HB2 H 2.469 0.02 1 307 35 35 CYS HB3 H 2.762 0.02 1 308 35 35 CYS CA C 57.716 0.5 1 309 35 35 CYS CB C 31.734 0.5 1 310 35 35 CYS N N 114.161 0.5 1 311 36 36 ILE H H 8.879 0.02 1 312 36 36 ILE HA H 3.764 0.02 1 313 36 36 ILE HB H 1.829 0.02 1 314 36 36 ILE HD1 H 0.251 0.02 1 315 36 36 ILE HG12 H 0.178 0.02 1 316 36 36 ILE HG13 H 1.386 0.02 2 317 36 36 ILE HG2 H 0.762 0.02 1 318 36 36 ILE CA C 62.486 0.5 1 319 36 36 ILE CB C 39.781 0.5 1 320 36 36 ILE CD1 C 14.820 0.5 1 321 36 36 ILE CG1 C 28.393 0.5 1 322 36 36 ILE CG2 C 17.912 0.5 1 323 36 36 ILE N N 119.566 0.5 1 324 37 37 SER H H 9.467 0.02 1 325 37 37 SER HA H 5.031 0.02 1 326 37 37 SER HB2 H 4.197 0.02 2 327 37 37 SER HB3 H 4.645 0.02 1 328 37 37 SER CA C 57.114 0.5 1 329 37 37 SER CB C 36.858 0.5 1 330 37 37 SER N N 125.929 0.5 1 331 38 38 THR H H 8.769 0.02 1 332 38 38 THR HA H 3.718 0.02 1 333 38 38 THR HB H 4.240 0.02 1 334 38 38 THR HG2 H 1.277 0.02 1 335 38 38 THR CA C 66.414 0.5 1 336 38 38 THR CB C 38.084 0.5 1 337 38 38 THR CG2 C 22.796 0.5 1 338 38 38 THR N N 112.321 0.5 1 339 39 39 LYS H H 8.035 0.02 1 340 39 39 LYS HA H 4.069 0.02 1 341 39 39 LYS HB2 H 1.718 0.02 2 342 39 39 LYS HB3 H 1.805 0.02 2 343 39 39 LYS HD2 H 1.775 0.02 2 344 39 39 LYS HG2 H 1.298 0.02 2 345 39 39 LYS HG3 H 1.471 0.02 2 346 39 39 LYS CA C 59.520 0.5 1 347 39 39 LYS CB C 32.256 0.5 1 348 39 39 LYS CD C 29.249 0.5 1 349 39 39 LYS CE C 41.806 0.5 1 350 39 39 LYS CG C 24.800 0.5 1 351 39 39 LYS N N 122.859 0.5 1 352 40 40 GLU H H 7.739 0.02 1 353 40 40 GLU HA H 3.991 0.02 1 354 40 40 GLU HB2 H 2.363 0.02 2 355 40 40 GLU HB3 H 2.356 0.02 2 356 40 40 GLU HG2 H 2.532 0.02 2 357 40 40 GLU CA C 59.150 0.5 1 358 40 40 GLU CB C 29.995 0.5 1 359 40 40 GLU CG C 37.577 0.5 1 360 40 40 GLU N N 119.264 0.5 1 361 41 41 LEU H H 8.247 0.02 1 362 41 41 LEU HA H 4.155 0.02 1 363 41 41 LEU HB2 H 1.363 0.02 1 364 41 41 LEU HB3 H 1.679 0.02 1 365 41 41 LEU HD1 H 0.847 0.02 1 366 41 41 LEU HD2 H 0.806 0.02 2 367 41 41 LEU HG H 1.727 0.02 1 368 41 41 LEU CA C 57.824 0.5 1 369 41 41 LEU CB C 42.437 0.5 1 370 41 41 LEU CD1 C 26.540 0.5 2 371 41 41 LEU CD2 C 23.195 0.5 1 372 41 41 LEU CG C 27.258 0.5 1 373 41 41 LEU N N 118.990 0.5 1 374 42 42 GLY H H 8.535 0.02 1 375 42 42 GLY HA2 H 3.548 0.02 1 376 42 42 GLY HA3 H 3.940 0.02 1 377 42 42 GLY CA C 48.112 0.5 1 378 42 42 GLY N N 106.186 0.5 1 379 43 43 LYS H H 7.327 0.02 1 380 43 43 LYS HA H 4.005 0.02 1 381 43 43 LYS HB2 H 2.006 0.02 1 382 43 43 LYS HD2 H 1.760 0.02 1 383 43 43 LYS HE2 H 2.984 0.02 1 384 43 43 LYS HG2 H 1.388 0.02 1 385 43 43 LYS CA C 59.911 0.5 1 386 43 43 LYS CB C 32.282 0.5 1 387 43 43 LYS CD C 29.565 0.5 1 388 43 43 LYS CE C 42.215 0.5 1 389 43 43 LYS CG C 25.162 0.5 1 390 43 43 LYS N N 120.861 0.5 1 391 44 44 VAL H H 7.546 0.02 1 392 44 44 VAL HA H 3.583 0.02 1 393 44 44 VAL HB H 1.851 0.02 1 394 44 44 VAL HG1 H 0.408 0.02 1 395 44 44 VAL HG2 H 0.545 0.02 2 396 44 44 VAL CA C 66.217 0.5 1 397 44 44 VAL CB C 31.724 0.5 1 398 44 44 VAL CG1 C 22.991 0.5 1 399 44 44 VAL CG2 C 20.757 0.5 1 400 44 44 VAL N N 119.749 0.5 1 401 45 45 MET H H 8.430 0.02 1 402 45 45 MET HA H 4.161 0.02 1 403 45 45 MET HB2 H 1.624 0.02 2 404 45 45 MET HB3 H 2.141 0.02 2 405 45 45 MET HE H 1.853 0.02 1 406 45 45 MET HG2 H 2.494 0.02 1 407 45 45 MET HG3 H 2.504 0.02 2 408 45 45 MET CA C 58.297 0.5 1 409 45 45 MET CB C 31.058 0.5 1 410 45 45 MET CE C 17.962 0.5 1 411 45 45 MET CG C 33.376 0.5 1 412 45 45 MET N N 116.745 0.5 1 413 46 46 ARG H H 8.072 0.02 1 414 46 46 ARG HA H 4.640 0.02 1 415 46 46 ARG HB2 H 1.902 0.02 1 416 46 46 ARG HB3 H 1.956 0.02 2 417 46 46 ARG HD2 H 3.219 0.02 1 418 46 46 ARG HD3 H 3.289 0.02 2 419 46 46 ARG HG2 H 1.854 0.02 2 420 46 46 ARG HG3 H 1.913 0.02 2 421 46 46 ARG CA C 59.322 0.5 1 422 46 46 ARG CB C 29.968 0.5 1 423 46 46 ARG CD C 43.459 0.5 1 424 46 46 ARG CG C 28.629 0.5 1 425 46 46 ARG N N 118.854 0.5 1 426 47 47 MET H H 7.877 0.02 1 427 47 47 MET HA H 4.213 0.02 1 428 47 47 MET HB2 H 2.292 0.02 2 429 47 47 MET HB3 H 2.412 0.02 2 430 47 47 MET HE H 2.050 0.02 1 431 47 47 MET HG2 H 2.626 0.02 2 432 47 47 MET HG3 H 2.795 0.02 2 433 47 47 MET CA C 58.968 0.5 1 434 47 47 MET CB C 32.617 0.5 1 435 47 47 MET CE C 16.945 0.5 1 436 47 47 MET CG C 32.056 0.5 1 437 47 47 MET N N 122.290 0.5 1 438 48 48 LEU H H 7.517 0.02 1 439 48 48 LEU HA H 4.396 0.02 1 440 48 48 LEU HB2 H 1.883 0.02 2 441 48 48 LEU HB3 H 1.845 0.02 2 442 48 48 LEU HD1 H 0.818 0.02 1 443 48 48 LEU HD2 H 0.825 0.02 2 444 48 48 LEU HG H 1.863 0.02 1 445 48 48 LEU CA C 54.626 0.5 1 446 48 48 LEU CB C 41.815 0.5 1 447 48 48 LEU CD1 C 26.074 0.5 1 448 48 48 LEU CD2 C 23.232 0.5 1 449 48 48 LEU CG C 26.589 0.5 1 450 48 48 LEU N N 117.673 0.5 1 451 49 49 GLY H H 7.854 0.02 1 452 49 49 GLY HA2 H 3.831 0.02 1 453 49 49 GLY HA3 H 4.201 0.02 1 454 49 49 GLY CA C 47.689 0.5 1 455 49 49 GLY N N 107.418 0.5 1 456 50 50 GLN H H 8.072 0.02 1 457 50 50 GLN HA H 4.492 0.02 1 458 50 50 GLN HB2 H 1.625 0.02 2 459 50 50 GLN HB3 H 2.164 0.02 2 460 50 50 GLN HE21 H 6.862 0.02 2 461 50 50 GLN HE22 H 7.326 0.02 2 462 50 50 GLN HG2 H 2.184 0.02 1 463 50 50 GLN CA C 53.875 0.5 1 464 50 50 GLN CB C 31.052 0.5 1 465 50 50 GLN CG C 33.577 0.5 1 466 50 50 GLN N N 118.224 0.5 1 467 51 51 ASN H H 8.697 0.02 1 468 51 51 ASN HA H 5.142 0.02 1 469 51 51 ASN HB2 H 2.522 0.02 2 470 51 51 ASN HB3 H 2.774 0.02 2 471 51 51 ASN HD22 H 7.496 0.02 2 472 51 51 ASN CA C 51.184 0.5 1 473 51 51 ASN CB C 39.248 0.5 1 474 51 51 ASN N N 116.625 0.5 1 475 52 52 PRO HA H 4.756 0.02 1 476 52 52 PRO HB2 H 1.908 0.02 2 477 52 52 PRO HB3 H 2.220 0.02 2 478 52 52 PRO HD2 H 3.293 0.02 2 479 52 52 PRO HD3 H 3.562 0.02 2 480 52 52 PRO HG2 H 1.851 0.02 1 481 52 52 PRO CA C 62.188 0.5 1 482 52 52 PRO CB C 32.024 0.5 1 483 52 52 PRO CD C 49.784 0.5 1 484 52 52 PRO CG C 27.681 0.5 1 485 53 53 THR H H 8.885 0.02 1 486 53 53 THR HB H 4.795 0.02 1 487 53 53 THR HG2 H 1.390 0.02 1 488 53 53 THR CG2 C 22.263 0.5 1 489 53 53 THR N N 113.857 0.5 1 490 54 54 PRO HA H 4.171 0.02 1 491 54 54 PRO HB2 H 1.935 0.02 2 492 54 54 PRO HB3 H 2.449 0.02 1 493 54 54 PRO HD2 H 3.968 0.02 1 494 54 54 PRO HD3 H 3.943 0.02 2 495 54 54 PRO HG2 H 2.030 0.02 1 496 54 54 PRO HG3 H 2.363 0.02 1 497 54 54 PRO CA C 66.139 0.5 1 498 54 54 PRO CB C 31.812 0.5 1 499 54 54 PRO CD C 20.329 0.5 1 500 54 54 PRO CG C 28.341 0.5 1 501 55 55 GLU H H 8.770 0.02 1 502 55 55 GLU HA H 4.024 0.02 1 503 55 55 GLU HB2 H 1.936 0.02 2 504 55 55 GLU HB3 H 2.054 0.02 2 505 55 55 GLU HG2 H 2.305 0.02 1 506 55 55 GLU HG3 H 2.441 0.02 1 507 55 55 GLU CA C 60.505 0.5 1 508 55 55 GLU CB C 28.918 0.5 1 509 55 55 GLU CG C 37.433 0.5 1 510 55 55 GLU N N 117.328 0.5 1 511 56 56 GLU H H 7.763 0.02 1 512 56 56 GLU HA H 4.185 0.02 1 513 56 56 GLU HB2 H 2.365 0.02 2 514 56 56 GLU HB3 H 2.335 0.02 2 515 56 56 GLU CA C 60.731 0.5 1 516 56 56 GLU CB C 30.038 0.5 1 517 56 56 GLU N N 121.529 0.5 1 518 57 57 LEU H H 8.215 0.02 1 519 57 57 LEU HA H 4.036 0.02 1 520 57 57 LEU HB2 H 1.239 0.02 1 521 57 57 LEU HB3 H 2.004 0.02 1 522 57 57 LEU HD1 H 0.726 0.02 2 523 57 57 LEU HD2 H 0.852 0.02 1 524 57 57 LEU HG H 1.709 0.02 1 525 57 57 LEU CA C 57.753 0.5 1 526 57 57 LEU CB C 42.616 0.5 1 527 57 57 LEU CD1 C 23.619 0.5 1 528 57 57 LEU CD2 C 25.800 0.5 1 529 57 57 LEU CG C 26.801 0.5 1 530 57 57 LEU N N 119.150 0.5 1 531 58 58 GLN H H 7.955 0.02 1 532 58 58 GLN HA H 3.712 0.02 1 533 58 58 GLN HB2 H 2.159 0.02 2 534 58 58 GLN HE21 H 6.686 0.02 2 535 58 58 GLN HE22 H 7.948 0.02 2 536 58 58 GLN HG2 H 2.394 0.02 2 537 58 58 GLN HG3 H 2.470 0.02 1 538 58 58 GLN CA C 58.266 0.5 1 539 58 58 GLN CB C 28.437 0.5 1 540 58 58 GLN CG C 33.631 0.5 1 541 58 58 GLN N N 117.946 0.5 1 542 59 59 GLU H H 7.870 0.02 1 543 59 59 GLU HA H 4.060 0.02 1 544 59 59 GLU HB2 H 2.127 0.02 2 545 59 59 GLU HG2 H 2.258 0.02 2 546 59 59 GLU HG3 H 2.438 0.02 2 547 59 59 GLU CA C 59.524 0.5 1 548 59 59 GLU CB C 29.461 0.5 1 549 59 59 GLU CG C 36.477 0.5 1 550 59 59 GLU N N 119.099 0.5 1 551 60 60 MET H H 7.710 0.02 1 552 60 60 MET HA H 3.965 0.02 1 553 60 60 MET HB2 H 1.962 0.02 2 554 60 60 MET HB3 H 2.219 0.02 2 555 60 60 MET HE H 1.969 0.02 1 556 60 60 MET HG2 H 2.423 0.02 2 557 60 60 MET HG3 H 2.772 0.02 2 558 60 60 MET CA C 59.396 0.5 1 559 60 60 MET CB C 33.582 0.5 1 560 60 60 MET CE C 17.419 0.5 1 561 60 60 MET CG C 32.915 0.5 1 562 60 60 MET N N 117.740 0.5 1 563 61 61 ILE H H 7.539 0.02 1 564 61 61 ILE HA H 3.433 0.02 1 565 61 61 ILE HB H 1.993 0.02 1 566 61 61 ILE HD1 H 0.649 0.02 1 567 61 61 ILE HG12 H 1.049 0.02 2 568 61 61 ILE HG13 H 1.578 0.02 2 569 61 61 ILE HG2 H 0.718 0.02 1 570 61 61 ILE CA C 64.218 0.5 1 571 61 61 ILE CB C 37.180 0.5 1 572 61 61 ILE CD1 C 11.974 0.5 1 573 61 61 ILE CG1 C 28.867 0.5 1 574 61 61 ILE CG2 C 16.005 0.5 1 575 61 61 ILE N N 117.934 0.5 1 576 62 62 ASP H H 8.654 0.02 1 577 62 62 ASP HA H 4.298 0.02 1 578 62 62 ASP HB2 H 2.671 0.02 2 579 62 62 ASP HB3 H 2.780 0.02 1 580 62 62 ASP CA C 57.406 0.5 1 581 62 62 ASP CB C 40.352 0.5 1 582 62 62 ASP N N 119.313 0.5 1 583 63 63 GLU H H 7.582 0.02 1 584 63 63 GLU HA H 4.036 0.02 1 585 63 63 GLU HB2 H 1.988 0.02 2 586 63 63 GLU HB3 H 2.130 0.02 2 587 63 63 GLU CA C 58.672 0.5 1 588 63 63 GLU CB C 30.501 0.5 1 589 63 63 GLU CG C 36.276 0.5 1 590 63 63 GLU N N 116.353 0.5 1 591 64 64 VAL H H 7.306 0.02 1 592 64 64 VAL HA H 4.356 0.02 1 593 64 64 VAL HB H 2.309 0.02 1 594 64 64 VAL HG1 H 0.747 0.02 1 595 64 64 VAL HG2 H 0.847 0.02 2 596 64 64 VAL CA C 61.275 0.5 1 597 64 64 VAL CB C 32.601 0.5 1 598 64 64 VAL CG1 C 22.356 0.5 1 599 64 64 VAL CG2 C 20.717 0.5 1 600 64 64 VAL N N 110.148 0.5 1 601 65 65 ASP H H 7.766 0.02 1 602 65 65 ASP HA H 4.633 0.02 1 603 65 65 ASP HB2 H 2.424 0.02 2 604 65 65 ASP HB3 H 2.767 0.02 2 605 65 65 ASP CA C 53.509 0.5 1 606 65 65 ASP CB C 40.462 0.5 1 607 65 65 ASP N N 121.437 0.5 1 608 66 66 GLU H H 8.401 0.02 1 609 66 66 GLU HA H 4.178 0.02 1 610 66 66 GLU HB2 H 2.103 0.02 2 611 66 66 GLU HB3 H 2.161 0.02 2 612 66 66 GLU HG2 H 2.391 0.02 1 613 66 66 GLU HG3 H 2.112 0.02 2 614 66 66 GLU CA C 58.426 0.5 1 615 66 66 GLU CB C 30.969 0.5 1 616 66 66 GLU CG C 36.084 0.5 1 617 66 66 GLU N N 128.191 0.5 1 618 67 67 ASP H H 8.012 0.02 1 619 67 67 ASP HA H 4.705 0.02 1 620 67 67 ASP HB2 H 2.743 0.02 1 621 67 67 ASP HB3 H 3.146 0.02 1 622 67 67 ASP CA C 52.544 0.5 1 623 67 67 ASP CB C 40.289 0.5 1 624 67 67 ASP N N 114.551 0.5 1 625 68 68 GLY H H 7.777 0.02 1 626 68 68 GLY HA2 H 3.785 0.02 2 627 68 68 GLY HA3 H 3.896 0.02 2 628 68 68 GLY CA C 47.131 0.5 1 629 68 68 GLY N N 108.941 0.5 1 630 69 69 SER H H 8.492 0.02 1 631 69 69 SER HA H 4.472 0.02 1 632 69 69 SER HB2 H 3.991 0.02 2 633 69 69 SER HB3 H 4.230 0.02 2 634 69 69 SER CA C 60.158 0.5 1 635 69 69 SER CB C 34.762 0.5 1 636 69 69 SER N N 116.682 0.5 1 637 70 70 GLY H H 10.753 0.02 1 638 70 70 GLY HA2 H 3.521 0.02 1 639 70 70 GLY HA3 H 4.254 0.02 1 640 70 70 GLY CA C 45.592 0.5 1 641 70 70 GLY N N 116.350 0.5 1 642 71 71 THR H H 7.637 0.02 1 643 71 71 THR HA H 4.883 0.02 1 644 71 71 THR HB H 3.841 0.02 1 645 71 71 THR HG2 H 1.115 0.02 1 646 71 71 THR CA C 58.430 0.5 1 647 71 71 THR CB C 43.831 0.5 1 648 71 71 THR CG2 C 22.454 0.5 1 649 71 71 THR N N 107.562 0.5 1 650 72 72 VAL H H 9.689 0.02 1 651 72 72 VAL HA H 5.053 0.02 1 652 72 72 VAL HB H 2.188 0.02 1 653 72 72 VAL HG1 H 0.885 0.02 2 654 72 72 VAL HG2 H 1.205 0.02 1 655 72 72 VAL CA C 61.661 0.5 1 656 72 72 VAL CB C 33.855 0.5 1 657 72 72 VAL CG1 C 23.180 0.5 1 658 72 72 VAL CG2 C 21.628 0.5 1 659 72 72 VAL N N 126.811 0.5 1 660 73 73 ASP H H 8.792 0.02 1 661 73 73 ASP HA H 5.156 0.02 1 662 73 73 ASP HB2 H 2.778 0.02 1 663 73 73 ASP HB3 H 3.304 0.02 1 664 73 73 ASP CA C 52.437 0.5 1 665 73 73 ASP CB C 41.825 0.5 1 666 73 73 ASP N N 128.907 0.5 1 667 74 74 PHE H H 8.512 0.02 1 668 74 74 PHE HA H 3.326 0.02 1 669 74 74 PHE HB2 H 2.261 0.02 2 670 74 74 PHE HB3 H 2.518 0.02 2 671 74 74 PHE HD1 H 6.729 0.02 3 672 74 74 PHE HE1 H -2.838 0.02 3 673 74 74 PHE HZ H 7.380 0.02 1 674 74 74 PHE CA C 61.426 0.5 1 675 74 74 PHE CB C 38.529 0.5 1 676 74 74 PHE N N 118.025 0.5 1 677 75 75 ASP H H 7.640 0.02 1 678 75 75 ASP HA H 3.973 0.02 1 679 75 75 ASP HB2 H 2.550 0.02 2 680 75 75 ASP HB3 H 2.690 0.02 2 681 75 75 ASP CA C 57.923 0.5 1 682 75 75 ASP CB C 40.335 0.5 1 683 75 75 ASP N N 117.198 0.5 1 684 76 76 GLU H H 8.248 0.02 1 685 76 76 GLU HA H 3.999 0.02 1 686 76 76 GLU HB2 H 2.015 0.02 2 687 76 76 GLU HB3 H 2.413 0.02 2 688 76 76 GLU HG2 H 2.492 0.02 1 689 76 76 GLU HG3 H 2.873 0.02 2 690 76 76 GLU CA C 58.343 0.5 1 691 76 76 GLU CB C 30.055 0.5 1 692 76 76 GLU CG C 36.739 0.5 1 693 76 76 GLU N N 120.533 0.5 1 694 77 77 PHE H H 8.867 0.02 1 695 77 77 PHE HA H 3.908 0.02 1 696 77 77 PHE HB2 H 3.089 0.02 2 697 77 77 PHE HB3 H 3.288 0.02 2 698 77 77 PHE HD1 H 6.996 0.02 3 699 77 77 PHE HE1 H 7.406 0.02 3 700 77 77 PHE CA C 60.771 0.5 1 701 77 77 PHE CB C 39.717 0.5 1 702 77 77 PHE N N 122.585 0.5 1 703 78 78 LEU H H 8.053 0.02 1 704 78 78 LEU HA H 3.284 0.02 1 705 78 78 LEU HB2 H 1.043 0.02 2 706 78 78 LEU HB3 H 1.672 0.02 1 707 78 78 LEU HD1 H 0.571 0.02 1 708 78 78 LEU HD2 H 0.641 0.02 2 709 78 78 LEU HG H 1.047 0.02 1 710 78 78 LEU CA C 57.993 0.5 1 711 78 78 LEU CB C 41.529 0.5 1 712 78 78 LEU CD1 C 25.700 0.5 2 713 78 78 LEU CD2 C 24.334 0.5 1 714 78 78 LEU CG C 25.765 0.5 1 715 78 78 LEU N N 118.950 0.5 1 716 79 79 VAL H H 6.994 0.02 1 717 79 79 VAL HA H 3.249 0.02 1 718 79 79 VAL HB H 2.178 0.02 1 719 79 79 VAL HG1 H 0.690 0.02 2 720 79 79 VAL HG2 H 0.991 0.02 2 721 79 79 VAL CA C 66.585 0.5 1 722 79 79 VAL CB C 31.143 0.5 1 723 79 79 VAL CG1 C 21.796 0.5 2 724 79 79 VAL CG2 C 23.398 0.5 1 725 79 79 VAL N N 117.347 0.5 1 726 80 80 MET H H 7.721 0.02 1 727 80 80 MET HA H 3.618 0.02 1 728 80 80 MET HB2 H 1.915 0.02 2 729 80 80 MET HB3 H 1.687 0.02 2 730 80 80 MET HE H 1.740 0.02 1 731 80 80 MET HG2 H 2.026 0.02 2 732 80 80 MET HG3 H 2.328 0.02 2 733 80 80 MET CA C 59.114 0.5 1 734 80 80 MET CB C 32.847 0.5 1 735 80 80 MET CE C 17.725 0.5 1 736 80 80 MET CG C 31.941 0.5 1 737 80 80 MET N N 119.249 0.5 1 738 81 81 MET H H 8.070 0.02 1 739 81 81 MET HA H 4.022 0.02 1 740 81 81 MET HB2 H 1.000 0.02 2 741 81 81 MET HB3 H 1.358 0.02 2 742 81 81 MET HE H 1.614 0.02 1 743 81 81 MET HG2 H 1.184 0.02 2 744 81 81 MET HG3 H 1.226 0.02 2 745 81 81 MET CA C 56.626 0.5 1 746 81 81 MET CB C 31.937 0.5 1 747 81 81 MET CE C 18.321 0.5 1 748 81 81 MET CG C 31.954 0.5 1 749 81 81 MET N N 116.919 0.5 1 750 82 82 VAL H H 8.013 0.02 1 751 82 82 VAL HA H 3.855 0.02 1 752 82 82 VAL HB H 2.173 0.02 1 753 82 82 VAL HG1 H 0.971 0.02 2 754 82 82 VAL HG2 H 1.062 0.02 2 755 82 82 VAL CA C 66.064 0.5 1 756 82 82 VAL CB C 31.204 0.5 1 757 82 82 VAL CG1 C 21.991 0.5 1 758 82 82 VAL CG2 C 22.464 0.5 2 759 82 82 VAL N N 117.253 0.5 1 760 83 83 ARG H H 8.011 0.02 1 761 83 83 ARG HA H 3.822 0.02 1 762 83 83 ARG HB2 H 1.618 0.02 2 763 83 83 ARG HB3 H 1.731 0.02 2 764 83 83 ARG HD2 H 2.714 0.02 2 765 83 83 ARG HD3 H 2.712 0.02 2 766 83 83 ARG HG2 H 1.004 0.02 2 767 83 83 ARG HG3 H 1.397 0.02 2 768 83 83 ARG CA C 59.426 0.5 1 769 83 83 ARG CB C 30.041 0.5 1 770 83 83 ARG CD C 43.608 0.5 1 771 83 83 ARG CG C 27.732 0.5 1 772 83 83 ARG N N 120.425 0.5 1 773 84 84 CYS H H 7.840 0.02 1 774 84 84 CYS HA H 4.390 0.02 1 775 84 84 CYS HB2 H 2.994 0.02 2 776 84 84 CYS HB3 H 2.996 0.02 2 777 84 84 CYS CA C 61.415 0.5 1 778 84 84 CYS CB C 27.555 0.5 1 779 84 84 CYS N N 115.610 0.5 1 780 85 85 MET H H 7.842 0.02 1 781 85 85 MET HA H 4.405 0.02 1 782 85 85 MET HB2 H 2.166 0.02 2 783 85 85 MET HB3 H 2.245 0.02 2 784 85 85 MET HE H 2.052 0.02 1 785 85 85 MET HG2 H 2.625 0.02 2 786 85 85 MET HG3 H 2.838 0.02 2 787 85 85 MET CA C 57.414 0.5 1 788 85 85 MET CB C 33.814 0.5 1 789 85 85 MET CE C 17.033 0.5 1 790 85 85 MET CG C 32.376 0.5 1 791 85 85 MET N N 119.891 0.5 1 792 86 86 LYS H H 7.858 0.02 1 793 86 86 LYS HA H 4.339 0.02 1 794 86 86 LYS HB2 H 1.879 0.02 1 795 86 86 LYS HB3 H 1.943 0.02 2 796 86 86 LYS HD2 H 1.687 0.02 1 797 86 86 LYS HE2 H 3.018 0.02 1 798 86 86 LYS HG2 H 1.518 0.02 2 799 86 86 LYS CA C 56.681 0.5 1 800 86 86 LYS CB C 33.157 0.5 1 801 86 86 LYS CD C 29.021 0.5 1 802 86 86 LYS CG C 24.639 0.5 1 803 86 86 LYS N N 120.209 0.5 1 804 87 87 ASP H H 8.249 0.02 1 805 87 87 ASP HA H 4.698 0.02 1 806 87 87 ASP HB2 H 2.720 0.02 1 807 87 87 ASP HB3 H 2.770 0.02 2 808 87 87 ASP CA C 54.475 0.5 1 809 87 87 ASP CB C 41.287 0.5 1 810 87 87 ASP N N 121.677 0.5 1 811 88 88 ASP H H 8.228 0.02 1 812 88 88 ASP HA H 4.719 0.02 1 813 88 88 ASP HB2 H 2.711 0.02 1 814 88 88 ASP CA C 54.152 0.5 1 815 88 88 ASP CB C 41.278 0.5 1 816 88 88 ASP N N 121.749 0.5 1 817 89 89 SER H H 7.889 0.02 1 818 89 89 SER HA H 4.260 0.02 1 819 89 89 SER CB C 34.962 0.5 1 820 89 89 SER N N 121.370 0.5 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 13C, 15N Filtered NOESY' '2D 1H-19F HOESY' 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 cTnI _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 1 145 2 ARG H H 8.344 0.02 1 2 145 2 ARG HA H 4.377 0.02 1 3 145 2 ARG HB2 H 2.258 0.02 2 4 145 2 ARG HD2 H 2.750 0.02 2 5 145 2 ARG HG2 H 2.069 0.02 2 6 146 3 VAL H H 8.158 0.02 1 7 146 3 VAL HA H 4.363 0.02 1 8 146 3 VAL HB H 2.033 0.02 1 9 146 3 VAL HG1 H 0.909 0.02 2 10 146 3 VAL HG2 H 0.886 0.02 2 11 147 4 ARG H H 8.279 0.02 1 12 147 4 ARG HA H 4.276 0.02 1 13 147 4 ARG HB2 H 1.738 0.02 2 14 148 5 ILE H H 8.211 0.02 1 15 148 5 ILE HA H 4.236 0.02 1 16 148 5 ILE HB H 1.882 0.02 1 17 148 5 ILE HD1 H 0.809 0.02 1 18 148 5 ILE HG12 H 1.470 0.02 2 19 148 5 ILE HG13 H 0.881 0.02 2 20 148 5 ILE HG2 H 0.873 0.02 1 21 149 6 SER H H 8.362 0.02 1 22 149 6 SER HA H 4.078 0.02 1 23 150 7 ALA H H 8.387 0.02 1 24 150 7 ALA HA H 4.393 0.02 1 25 150 7 ALA HB H 1.463 0.02 1 26 151 8 ASP H H 8.382 0.02 1 27 151 8 ASP HA H 4.390 0.02 1 28 151 8 ASP HB2 H 2.640 0.02 2 29 152 9 ALA H H 7.916 0.02 1 30 152 9 ALA HA H 4.133 0.02 1 31 152 9 ALA HB H 1.512 0.02 1 32 153 10 MET H H 8.212 0.02 1 33 153 10 MET HA H 4.114 0.02 1 34 153 10 MET HB2 H 2.168 0.02 2 35 153 10 MET HE H 2.098 0.02 1 36 153 10 MET HG2 H 2.138 0.02 2 37 155 12 GLN H H 8.161 0.02 1 38 155 12 GLN HA H 4.052 0.02 1 39 155 12 GLN HB2 H 2.103 0.02 2 40 156 13 ALA H H 7.907 0.02 1 41 156 13 ALA HA H 4.182 0.02 1 42 156 13 ALA HB H 1.476 0.02 1 43 157 14 LEU H H 7.978 0.02 1 44 157 14 LEU HA H 4.136 0.02 1 45 157 14 LEU HB2 H 1.859 0.02 2 46 157 14 LEU HB3 H 1.775 0.02 2 47 157 14 LEU HD1 H 0.882 0.02 2 48 157 14 LEU HD2 H 0.755 0.02 2 49 157 14 LEU HG H 1.548 0.02 1 50 158 15 LEU H H 8.182 0.02 1 51 158 15 LEU HA H 4.121 0.02 1 52 158 15 LEU HB2 H 1.832 0.02 2 53 158 15 LEU HB3 H 1.737 0.02 2 54 158 15 LEU HD1 H 0.930 0.02 2 55 158 15 LEU HD2 H 0.883 0.02 2 56 158 15 LEU HG H 1.553 0.02 1 57 159 16 GLY H H 7.979 0.02 1 58 159 16 GLY HA2 H 3.961 0.02 2 59 160 17 ALA H H 8.017 0.02 1 60 160 17 ALA HA H 4.283 0.02 1 61 160 17 ALA HB H 1.427 0.02 1 62 161 18 ARG H H 8.065 0.02 1 63 161 18 ARG HA H 4.242 0.02 1 64 162 19 ALA H H 8.054 0.02 1 65 162 19 ALA HA H 4.276 0.02 1 66 162 19 ALA HB H 1.410 0.02 1 stop_ save_