data_17243 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution Structure of Human Cardiac Troponin C in complex with the Green Tea Polyphenol; (-)-epigallocatechin-3-gallate ; _BMRB_accession_number 17243 _BMRB_flat_file_name bmr17243.str _Entry_type original _Submission_date 2010-10-09 _Accession_date 2010-10-09 _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 Li Monica X. . 3 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" 393 "13C chemical shifts" 219 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ _Original_release_date 2011-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human cardiac troponin C in complex with the green tea polyphenol, (-)-epigallocatechin 3-gallate.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19542563 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robertson Ian M. . 2 Li Monica X. . 3 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23012 _Page_last 23023 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cCTnC $cCTnC 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA '(-)-EPIGALLOCATECHIN GALLATE' $EGC 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_cCTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cCTnC _Molecular_mass 8369.260 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MGKSEEELSDLFRMFDKNAD GYIDLDELKIMLQATGETIT EDDIEELMKDGDKNNDGRID YDEFLEFMKGVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 90 MET 2 91 GLY 3 92 LYS 4 93 SER 5 94 GLU 6 95 GLU 7 96 GLU 8 97 LEU 9 98 SER 10 99 ASP 11 100 LEU 12 101 PHE 13 102 ARG 14 103 MET 15 104 PHE 16 105 ASP 17 106 LYS 18 107 ASN 19 108 ALA 20 109 ASP 21 110 GLY 22 111 TYR 23 112 ILE 24 113 ASP 25 114 LEU 26 115 ASP 27 116 GLU 28 117 LEU 29 118 LYS 30 119 ILE 31 120 MET 32 121 LEU 33 122 GLN 34 123 ALA 35 124 THR 36 125 GLY 37 126 GLU 38 127 THR 39 128 ILE 40 129 THR 41 130 GLU 42 131 ASP 43 132 ASP 44 133 ILE 45 134 GLU 46 135 GLU 47 136 LEU 48 137 MET 49 138 LYS 50 139 ASP 51 140 GLY 52 141 ASP 53 142 LYS 54 143 ASN 55 144 ASN 56 145 ASP 57 146 GLY 58 147 ARG 59 148 ILE 60 149 ASP 61 150 TYR 62 151 ASP 63 152 GLU 64 153 PHE 65 154 LEU 66 155 GLU 67 156 PHE 68 157 MET 69 158 LYS 70 159 GLY 71 160 VAL 72 161 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 15385 F104W 98.61 161 98.59 100.00 1.33e-38 BMRB 15388 F153W 98.61 161 98.59 100.00 1.33e-38 BMRB 15400 F153(FTR) 98.61 161 98.59 98.59 5.73e-38 BMRB 15427 F104(FTR) 98.61 161 98.59 100.00 1.33e-38 BMRB 16752 TnC 98.61 161 97.18 100.00 4.87e-38 BMRB 17440 CcTnC 100.00 72 100.00 100.00 2.09e-40 BMRB 19816 cCTnC 100.00 72 100.00 100.00 2.09e-40 BMRB 19817 cCTnC 100.00 72 98.61 98.61 2.69e-39 BMRB 25120 cTnC 98.61 161 100.00 100.00 3.84e-39 PDB 1AJ4 "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" 98.61 161 97.18 100.00 2.66e-38 PDB 1DTL "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" 98.61 161 98.59 100.00 1.60e-38 PDB 1FI5 "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I." 98.61 81 97.18 100.00 1.16e-38 PDB 1IH0 "Structure Of The C-Domain Of Human Cardiac Troponin C In Complex With Ca2+ Sensitizer Emd 57033" 97.22 71 98.57 100.00 2.96e-38 PDB 1J1D "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 98.61 161 98.59 100.00 1.60e-38 PDB 1J1E "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" 98.61 161 98.59 100.00 1.60e-38 PDB 1LA0 "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" 98.61 161 97.18 100.00 4.87e-38 PDB 1OZS "C-Domain Of Human Cardiac Troponin C In Complex With The Inhibitory Region Of Human Cardiac Troponin I" 98.61 73 98.59 100.00 4.50e-39 PDB 1SBJ "Nmr Structure Of The Mg2+-Loaded C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" 98.61 81 97.18 100.00 1.16e-38 PDB 1SCV "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" 98.61 81 97.18 100.00 1.16e-38 PDB 2JT0 "Solution Structure Of F104w Cardiac Troponin C" 98.61 161 98.59 100.00 1.33e-38 PDB 2JT3 "Solution Structure Of F153w Cardiac Troponin C" 98.61 161 98.59 100.00 1.33e-38 PDB 2JT8 "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" 98.61 161 98.59 98.59 5.73e-38 PDB 2JTZ "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" 98.61 161 98.59 98.59 5.73e-38 PDB 2KDH "The Solution Structure Of Human Cardiac Troponin C In Complex With The Green Tea Polyphenol; (-)- Epigallocatechin-3-Gallate" 100.00 72 100.00 100.00 2.09e-40 PDB 2L98 "Structure Of Trans-Resveratrol In Complex With The Cardiac Regulatory Protein Troponin C" 100.00 72 100.00 100.00 2.09e-40 PDB 2MLE "Nmr Structure Of The C-domain Of Troponin C Bound To The Anchoring Region Of Troponin I" 100.00 72 100.00 100.00 2.09e-40 PDB 2MLF "Nmr Structure Of The Dilated Cardiomyopathy Mutation G159d In Troponin C Bound To The Anchoring Region Of Troponin I" 100.00 72 98.61 98.61 2.69e-39 PDB 3CTN "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" 98.61 76 97.18 100.00 1.37e-38 DBJ BAA02369 "cardiac troponin C [Gallus gallus]" 98.61 161 97.18 100.00 4.87e-38 DBJ BAG36483 "unnamed protein product [Homo sapiens]" 98.61 161 100.00 100.00 4.52e-39 EMBL CAA30736 "unnamed protein product [Homo sapiens]" 98.61 161 100.00 100.00 4.52e-39 EMBL CAG46663 "TNNC1 [Homo sapiens]" 98.61 161 100.00 100.00 4.52e-39 EMBL CAG46683 "TNNC1 [Homo sapiens]" 98.61 161 100.00 100.00 4.52e-39 GB AAA36772 "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" 98.61 161 100.00 100.00 4.52e-39 GB AAA37492 "slow/cardiac troponin C, partial [Mus musculus]" 98.61 161 98.59 100.00 1.42e-38 GB AAA37493 "slow/cardiac troponin C [Mus musculus]" 98.61 161 98.59 100.00 1.42e-38 GB AAA48654 "slow muscle troponin C [Gallus gallus]" 98.61 161 97.18 100.00 4.87e-38 GB AAB91994 "cardiac ventricular troponin C [Homo sapiens]" 98.61 160 98.59 98.59 1.05e-36 PIR TPHUCC "troponin C, cardiac and slow skeletal muscle - human" 98.61 161 100.00 100.00 4.52e-39 PRF 1510257A "troponin C" 98.61 161 98.59 100.00 1.84e-38 PRF 750650A "troponin c,cardiac" 98.61 161 98.59 100.00 1.84e-38 REF NP_001029277 "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" 98.61 161 98.59 100.00 1.42e-38 REF NP_001029523 "troponin C, slow skeletal and cardiac muscles [Bos taurus]" 98.61 161 98.59 100.00 1.84e-38 REF NP_001123715 "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" 98.61 161 98.59 100.00 1.84e-38 REF NP_001272501 "troponin C, slow skeletal and cardiac muscles [Capra hircus]" 98.61 161 98.59 100.00 1.84e-38 REF NP_001291793 "troponin C type 1 (slow) [Ailuropoda melanoleuca]" 98.61 161 97.18 98.59 4.87e-38 SP P02591 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 98.61 161 100.00 100.00 4.52e-39 SP P09860 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 98.61 161 97.18 100.00 4.87e-38 SP P19123 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 98.61 161 98.59 100.00 1.42e-38 SP P63315 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 98.61 161 98.59 100.00 1.84e-38 SP P63316 "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" 98.61 161 100.00 100.00 4.52e-39 TPG DAA16908 "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" 98.61 161 98.59 100.00 1.84e-38 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_EGC _Saveframe_category ligand _Mol_type non-polymer _Name_common "EGC (2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL)" _BMRB_code . _PDB_code EGC _Molecular_mass 602.797 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:57:13 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C2 C2 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C29 C29 C . 0 . ? C3 C3 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H1 H1 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 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H21 H21 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H22 H22 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H363 H363 H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H373 H373 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H401 H401 H . 0 . ? H402 H402 H . 0 . ? H403 H403 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H413 H413 H . 0 . ? H421 H421 H . 0 . ? H422 H422 H . 0 . ? H423 H423 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? O1 O1 O . 0 . ? O10 O10 O . 0 . ? O13 O13 O . 0 . ? O16 O16 O . 0 . ? O19 O19 O . 0 . ? O22 O22 O . 0 . ? O25 O25 O . 0 . ? O28 O28 O . 0 . ? O4 O4 O . 0 . ? O7 O7 O . 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 O1 C2 ? ? SING O1 H1 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 O4 ? ? SING C3 H31A ? ? SING C3 H32 ? ? SING O4 C5 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 O7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O7 C8 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 O10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING O10 C11 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 O13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C14 C15 ? ? SING C14 O13 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 O16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C17 C18 ? ? SING C17 O16 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 O19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C20 C21 ? ? SING C20 O19 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 O22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C23 C24 ? ? SING C23 O22 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 O25 ? ? SING C24 H241 ? ? SING C24 H242 ? ? SING C26 C27 ? ? SING C26 O25 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C27 O28 ? ? SING C27 H271 ? ? SING C27 H272 ? ? DOUB C29 C30 ? ? SING C29 C34 ? ? SING C29 O28 ? ? SING C30 C31 ? ? SING C30 H30 ? ? DOUB C31 C32 ? ? SING C31 H31 ? ? SING C32 C33 ? ? SING C32 C35 ? ? DOUB C33 C34 ? ? SING C33 H33 ? ? SING C34 H34 ? ? SING C35 C36 ? ? SING C35 C37 ? ? SING C35 C38 ? ? SING C36 H361 ? ? SING C36 H362 ? ? SING C36 H363 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C37 H373 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? SING C39 C40 ? ? SING C39 C41 ? ? SING C39 C42 ? ? SING C40 H401 ? ? SING C40 H402 ? ? SING C40 H403 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C41 H413 ? ? SING C42 H421 ? ? SING C42 H422 ? ? SING C42 H423 ? ? stop_ _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 $cCTnC 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 $cCTnC 'recombinant technology' . Escherichia coli . PET3C 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 $cCTnC . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' 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 . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _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_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)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_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 pH 6.8 0.1 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D HNHA' '3D HNHB' '3D 1H-13C NOESY' 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 cCTnC _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 90 1 MET HE H 2.063 0.02 1 2 90 1 MET CE C 16.846 0.5 1 3 91 2 GLY HA2 H 4.010 0.02 1 4 91 2 GLY CA C 45.241 0.5 1 5 92 3 LYS H H 8.296 0.02 1 6 92 3 LYS HA H 4.482 0.02 1 7 92 3 LYS HB2 H 1.778 0.02 2 8 92 3 LYS HB3 H 1.796 0.02 2 9 92 3 LYS HD2 H 1.529 0.02 2 10 92 3 LYS HE2 H 2.958 0.02 2 11 92 3 LYS HE3 H 2.951 0.02 2 12 92 3 LYS HG2 H 1.594 0.02 2 13 92 3 LYS HG3 H 1.606 0.02 2 14 92 3 LYS CA C 55.841 0.5 1 15 92 3 LYS CB C 34.170 0.5 1 16 92 3 LYS CD C 29.208 0.5 1 17 92 3 LYS CE C 42.221 0.5 1 18 92 3 LYS CG C 25.340 0.5 1 19 92 3 LYS N N 120.510 0.5 1 20 93 4 SER H H 8.681 0.02 1 21 93 4 SER HA H 4.474 0.02 1 22 93 4 SER HB2 H 4.080 0.02 2 23 93 4 SER HB3 H 4.349 0.02 2 24 93 4 SER CA C 57.797 0.5 1 25 93 4 SER CB C 65.135 0.5 1 26 93 4 SER N N 117.418 0.5 1 27 94 5 GLU H H 8.997 0.02 1 28 94 5 GLU HA H 3.979 0.02 1 29 94 5 GLU HB2 H 2.118 0.02 2 30 94 5 GLU HB3 H 2.098 0.02 2 31 94 5 GLU HG2 H 2.387 0.02 2 32 94 5 GLU CA C 60.404 0.5 1 33 94 5 GLU CB C 29.139 0.5 1 34 94 5 GLU CG C 36.978 0.5 1 35 94 5 GLU N N 121.988 0.5 1 36 95 6 GLU H H 8.692 0.02 1 37 95 6 GLU HA H 4.084 0.02 1 38 95 6 GLU HB2 H 2.041 0.02 2 39 95 6 GLU HB3 H 2.049 0.02 2 40 95 6 GLU HG2 H 2.354 0.02 2 41 95 6 GLU HG3 H 2.340 0.02 2 42 95 6 GLU CA C 60.035 0.5 1 43 95 6 GLU CB C 29.255 0.5 1 44 95 6 GLU CG C 36.696 0.5 1 45 95 6 GLU N N 119.288 0.5 1 46 96 7 GLU H H 7.839 0.02 1 47 96 7 GLU HA H 4.216 0.02 1 48 96 7 GLU HB2 H 2.072 0.02 2 49 96 7 GLU HB3 H 2.342 0.02 2 50 96 7 GLU HG2 H 2.378 0.02 2 51 96 7 GLU HG3 H 2.387 0.02 2 52 96 7 GLU CA C 59.134 0.5 1 53 96 7 GLU CB C 30.300 0.5 1 54 96 7 GLU CG C 37.299 0.5 1 55 96 7 GLU N N 119.824 0.5 1 56 97 8 LEU H H 8.488 0.02 1 57 97 8 LEU HA H 4.327 0.02 1 58 97 8 LEU HB2 H 1.493 0.02 2 59 97 8 LEU HB3 H 2.136 0.02 2 60 97 8 LEU HD1 H 0.781 0.02 2 61 97 8 LEU HD2 H 0.775 0.02 2 62 97 8 LEU HG H 1.814 0.02 1 63 97 8 LEU CA C 58.269 0.5 1 64 97 8 LEU CB C 41.922 0.5 1 65 97 8 LEU CD1 C 23.800 0.5 2 66 97 8 LEU CD2 C 26.351 0.5 2 67 97 8 LEU CG C 26.653 0.5 1 68 97 8 LEU N N 120.584 0.5 1 69 98 9 SER H H 8.721 0.02 1 70 98 9 SER HA H 4.356 0.02 1 71 98 9 SER HB2 H 4.127 0.02 2 72 98 9 SER HB3 H 4.140 0.02 2 73 98 9 SER CA C 62.039 0.5 1 74 98 9 SER CB C 62.273 0.5 1 75 98 9 SER N N 116.258 0.5 1 76 99 10 ASP H H 7.836 0.02 1 77 99 10 ASP HA H 4.481 0.02 1 78 99 10 ASP HB2 H 2.705 0.02 2 79 99 10 ASP HB3 H 2.905 0.02 2 80 99 10 ASP CA C 57.467 0.5 1 81 99 10 ASP CB C 40.529 0.5 1 82 99 10 ASP N N 121.440 0.5 1 83 100 11 LEU H H 8.105 0.02 1 84 100 11 LEU HA H 4.207 0.02 1 85 100 11 LEU HB2 H 2.124 0.02 2 86 100 11 LEU HB3 H 2.052 0.02 2 87 100 11 LEU HD1 H 1.064 0.02 2 88 100 11 LEU HD2 H 1.070 0.02 2 89 100 11 LEU HG H 2.004 0.02 1 90 100 11 LEU CA C 58.134 0.5 1 91 100 11 LEU CB C 42.729 0.5 1 92 100 11 LEU CD1 C 24.951 0.5 2 93 100 11 LEU CD2 C 25.164 0.5 2 94 100 11 LEU CG C 27.278 0.5 1 95 100 11 LEU N N 121.880 0.5 1 96 101 12 PHE H H 8.494 0.02 1 97 101 12 PHE HA H 3.289 0.02 1 98 101 12 PHE HB2 H 2.778 0.02 2 99 101 12 PHE HB3 H 3.148 0.02 2 100 101 12 PHE HD1 H 6.392 0.02 3 101 101 12 PHE HE1 H 6.944 0.02 3 102 101 12 PHE HZ H 7.104 0.02 1 103 101 12 PHE CA C 62.250 0.5 1 104 101 12 PHE CB C 39.223 0.5 1 105 101 12 PHE N N 119.566 0.5 1 106 102 13 ARG H H 7.867 0.02 1 107 102 13 ARG HA H 3.940 0.02 1 108 102 13 ARG HB2 H 1.939 0.02 2 109 102 13 ARG HD2 H 3.236 0.02 2 110 102 13 ARG HG2 H 1.727 0.02 2 111 102 13 ARG HG3 H 1.946 0.02 2 112 102 13 ARG CA C 58.972 0.5 1 113 102 13 ARG CB C 30.330 0.5 1 114 102 13 ARG CD C 43.390 0.5 1 115 102 13 ARG CG C 28.251 0.5 1 116 102 13 ARG N N 114.543 0.5 1 117 103 14 MET H H 7.826 0.02 1 118 103 14 MET HA H 3.915 0.02 1 119 103 14 MET HB2 H 1.940 0.02 2 120 103 14 MET HB3 H 2.016 0.02 2 121 103 14 MET HE H 1.868 0.02 1 122 103 14 MET HG2 H 2.186 0.02 2 123 103 14 MET HG3 H 2.612 0.02 2 124 103 14 MET CA C 58.154 0.5 1 125 103 14 MET CB C 32.631 0.5 1 126 103 14 MET CE C 16.847 0.5 1 127 103 14 MET CG C 31.592 0.5 1 128 103 14 MET N N 117.341 0.5 1 129 104 15 PHE H H 7.455 0.02 1 130 104 15 PHE HA H 4.491 0.02 1 131 104 15 PHE HB2 H 2.546 0.02 2 132 104 15 PHE HB3 H 3.097 0.02 2 133 104 15 PHE HD1 H 7.492 0.02 3 134 104 15 PHE HE1 H 7.328 0.02 3 135 104 15 PHE HZ H 7.283 0.02 1 136 104 15 PHE CA C 59.565 0.5 1 137 104 15 PHE CB C 39.480 0.5 1 138 104 15 PHE N N 114.557 0.5 1 139 105 16 ASP H H 7.693 0.02 1 140 105 16 ASP HA H 4.545 0.02 1 141 105 16 ASP HB3 H 2.524 0.02 2 142 105 16 ASP CA C 52.467 0.5 1 143 105 16 ASP CB C 37.897 0.5 1 144 105 16 ASP N N 120.547 0.5 1 145 106 17 LYS H H 7.558 0.02 1 146 106 17 LYS HA H 3.948 0.02 1 147 106 17 LYS HB2 H 1.921 0.02 2 148 106 17 LYS HB3 H 1.927 0.02 2 149 106 17 LYS HD2 H 1.825 0.02 2 150 106 17 LYS HE2 H 3.083 0.02 2 151 106 17 LYS HG2 H 1.584 0.02 2 152 106 17 LYS HG3 H 1.641 0.02 2 153 106 17 LYS HZ H 7.439 0.02 1 154 106 17 LYS CA C 58.555 0.5 1 155 106 17 LYS CB C 32.766 0.5 1 156 106 17 LYS CD C 28.558 0.5 1 157 106 17 LYS CE C 42.243 0.5 1 158 106 17 LYS CG C 24.703 0.5 1 159 106 17 LYS N N 125.285 0.5 1 160 107 18 ASN H H 7.946 0.02 1 161 107 18 ASN HA H 4.720 0.02 1 162 107 18 ASN HB2 H 2.818 0.02 2 163 107 18 ASN HB3 H 3.283 0.02 2 164 107 18 ASN HD21 H 7.934 0.02 2 165 107 18 ASN CA C 51.653 0.5 1 166 107 18 ASN CB C 36.753 0.5 1 167 107 18 ASN N N 113.350 0.5 1 168 108 19 ALA H H 7.844 0.02 1 169 108 19 ALA HA H 4.017 0.02 1 170 108 19 ALA HB H 1.344 0.02 1 171 108 19 ALA CA C 53.056 0.5 1 172 108 19 ALA CB C 17.015 0.5 1 173 108 19 ALA N N 121.734 0.5 1 174 109 20 ASP H H 8.459 0.02 1 175 109 20 ASP HA H 4.691 0.02 1 176 109 20 ASP HB2 H 2.450 0.02 2 177 109 20 ASP HB3 H 3.210 0.02 2 178 109 20 ASP CA C 53.130 0.5 1 179 109 20 ASP CB C 40.935 0.5 1 180 109 20 ASP N N 117.707 0.5 1 181 110 21 GLY H H 10.360 0.02 1 182 110 21 GLY HA2 H 3.447 0.02 2 183 110 21 GLY HA3 H 4.024 0.02 2 184 110 21 GLY CA C 45.199 0.5 1 185 110 21 GLY N N 112.172 0.5 1 186 111 22 TYR H H 8.012 0.02 1 187 111 22 TYR HA H 5.270 0.02 1 188 111 22 TYR HB2 H 2.555 0.02 2 189 111 22 TYR HB3 H 2.721 0.02 2 190 111 22 TYR HD1 H 6.738 0.02 3 191 111 22 TYR HD2 H 6.730 0.02 3 192 111 22 TYR HE1 H 6.844 0.02 3 193 111 22 TYR CA C 55.989 0.5 1 194 111 22 TYR CB C 43.053 0.5 1 195 111 22 TYR N N 115.863 0.5 1 196 112 23 ILE H H 9.955 0.02 1 197 112 23 ILE HA H 4.901 0.02 1 198 112 23 ILE HB H 1.832 0.02 1 199 112 23 ILE HD1 H 0.277 0.02 1 200 112 23 ILE HG12 H 0.552 0.02 2 201 112 23 ILE HG13 H 0.885 0.02 2 202 112 23 ILE HG2 H 0.867 0.02 1 203 112 23 ILE CA C 59.611 0.5 1 204 112 23 ILE CB C 38.243 0.5 1 205 112 23 ILE CD1 C 12.340 0.5 1 206 112 23 ILE CG1 C 27.369 0.5 1 207 112 23 ILE CG2 C 17.472 0.5 1 208 112 23 ILE N N 126.162 0.5 1 209 113 24 ASP H H 8.914 0.02 1 210 113 24 ASP HA H 4.865 0.02 1 211 113 24 ASP HB2 H 2.513 0.02 2 212 113 24 ASP HB3 H 3.343 0.02 2 213 113 24 ASP CA C 52.114 0.5 1 214 113 24 ASP CB C 41.919 0.5 1 215 113 24 ASP N N 128.658 0.5 1 216 114 25 LEU H H 8.502 0.02 1 217 114 25 LEU HA H 3.975 0.02 1 218 114 25 LEU HB2 H 1.715 0.02 2 219 114 25 LEU HD1 H 0.928 0.02 2 220 114 25 LEU HD2 H 0.925 0.02 2 221 114 25 LEU HG H 1.648 0.02 1 222 114 25 LEU CA C 59.073 0.5 1 223 114 25 LEU CB C 42.147 0.5 1 224 114 25 LEU CD1 C 25.464 0.5 2 225 114 25 LEU CD2 C 24.471 0.5 2 226 114 25 LEU CG C 27.278 0.5 1 227 114 25 LEU N N 118.230 0.5 1 228 115 26 ASP H H 7.887 0.02 1 229 115 26 ASP HA H 4.374 0.02 1 230 115 26 ASP HB2 H 2.660 0.02 2 231 115 26 ASP HB3 H 2.815 0.02 2 232 115 26 ASP CA C 57.739 0.5 1 233 115 26 ASP CB C 40.734 0.5 1 234 115 26 ASP N N 118.068 0.5 1 235 116 27 GLU H H 8.533 0.02 1 236 116 27 GLU HA H 4.093 0.02 1 237 116 27 GLU HB2 H 2.325 0.02 2 238 116 27 GLU HB3 H 2.426 0.02 2 239 116 27 GLU HG2 H 2.276 0.02 2 240 116 27 GLU HG3 H 2.139 0.02 2 241 116 27 GLU CA C 58.539 0.5 1 242 116 27 GLU CB C 29.977 0.5 1 243 116 27 GLU CG C 37.294 0.5 1 244 116 27 GLU N N 121.085 0.5 1 245 117 28 LEU H H 8.980 0.02 1 246 117 28 LEU HA H 3.974 0.02 1 247 117 28 LEU HB2 H 1.524 0.02 2 248 117 28 LEU HB3 H 1.949 0.02 2 249 117 28 LEU HD1 H 0.832 0.02 2 250 117 28 LEU HD2 H 0.868 0.02 2 251 117 28 LEU HG H 1.524 0.02 1 252 117 28 LEU CA C 57.677 0.5 1 253 117 28 LEU CB C 41.985 0.5 1 254 117 28 LEU CD1 C 26.195 0.5 2 255 117 28 LEU CD2 C 23.735 0.5 2 256 117 28 LEU CG C 26.609 0.5 1 257 117 28 LEU N N 122.628 0.5 1 258 118 29 LYS H H 8.070 0.02 1 259 118 29 LYS HA H 3.814 0.02 1 260 118 29 LYS HB2 H 2.021 0.02 2 261 118 29 LYS HB3 H 1.995 0.02 2 262 118 29 LYS HD2 H 1.742 0.02 2 263 118 29 LYS HE2 H 2.909 0.02 2 264 118 29 LYS HG2 H 1.329 0.02 2 265 118 29 LYS HG3 H 1.615 0.02 2 266 118 29 LYS CA C 60.691 0.5 1 267 118 29 LYS CB C 32.466 0.5 1 268 118 29 LYS CD C 29.856 0.5 1 269 118 29 LYS CE C 41.992 0.5 1 270 118 29 LYS CG C 26.052 0.5 1 271 118 29 LYS N N 118.077 0.5 1 272 119 30 ILE H H 7.495 0.02 1 273 119 30 ILE HA H 3.785 0.02 1 274 119 30 ILE HB H 2.053 0.02 1 275 119 30 ILE HD1 H 0.880 0.02 1 276 119 30 ILE HG12 H 1.294 0.02 2 277 119 30 ILE HG13 H 1.779 0.02 2 278 119 30 ILE HG2 H 1.079 0.02 1 279 119 30 ILE CA C 64.445 0.5 1 280 119 30 ILE CB C 37.913 0.5 1 281 119 30 ILE CD1 C 12.740 0.5 1 282 119 30 ILE CG1 C 28.911 0.5 1 283 119 30 ILE CG2 C 17.754 0.5 1 284 119 30 ILE N N 118.255 0.5 1 285 120 31 MET H H 7.894 0.02 1 286 120 31 MET HA H 3.231 0.02 1 287 120 31 MET HB2 H 1.514 0.02 2 288 120 31 MET HB3 H 1.978 0.02 2 289 120 31 MET HE H 1.908 0.02 1 290 120 31 MET HG2 H 1.798 0.02 2 291 120 31 MET CA C 58.626 0.5 1 292 120 31 MET CB C 33.161 0.5 1 293 120 31 MET CE C 17.643 0.5 1 294 120 31 MET CG C 31.528 0.5 1 295 120 31 MET N N 120.557 0.5 1 296 121 32 LEU H H 8.356 0.02 1 297 121 32 LEU HA H 4.068 0.02 1 298 121 32 LEU HB2 H 1.465 0.02 2 299 121 32 LEU HB3 H 1.793 0.02 2 300 121 32 LEU HD1 H 0.816 0.02 2 301 121 32 LEU HD2 H 0.828 0.02 2 302 121 32 LEU HG H 1.813 0.02 1 303 121 32 LEU CA C 57.124 0.5 1 304 121 32 LEU CB C 41.096 0.5 1 305 121 32 LEU CD1 C 26.297 0.5 2 306 121 32 LEU CD2 C 22.486 0.5 2 307 121 32 LEU CG C 27.632 0.5 1 308 121 32 LEU N N 118.532 0.5 1 309 122 33 GLN H H 8.074 0.02 1 310 122 33 GLN HA H 4.252 0.02 1 311 122 33 GLN HB2 H 2.116 0.02 2 312 122 33 GLN HB3 H 2.119 0.02 2 313 122 33 GLN HG2 H 2.420 0.02 2 314 122 33 GLN HG3 H 2.628 0.02 2 315 122 33 GLN CA C 58.184 0.5 1 316 122 33 GLN CB C 28.861 0.5 1 317 122 33 GLN CG C 34.676 0.5 1 318 122 33 GLN N N 118.615 0.5 1 319 123 34 ALA H H 7.886 0.02 1 320 123 34 ALA HA H 4.341 0.02 1 321 123 34 ALA HB H 1.658 0.02 1 322 123 34 ALA CA C 54.135 0.5 1 323 123 34 ALA CB C 19.035 0.5 1 324 123 34 ALA N N 121.900 0.5 1 325 124 35 THR H H 7.667 0.02 1 326 124 35 THR HA H 4.359 0.02 1 327 124 35 THR HB H 4.369 0.02 1 328 124 35 THR HG2 H 1.221 0.02 1 329 124 35 THR CA C 62.452 0.5 1 330 124 35 THR CB C 70.268 0.5 1 331 124 35 THR CG2 C 21.677 0.5 1 332 124 35 THR N N 107.556 0.5 1 333 125 36 GLY H H 7.874 0.02 1 334 125 36 GLY HA2 H 3.881 0.02 2 335 125 36 GLY HA3 H 4.164 0.02 2 336 125 36 GLY CA C 45.749 0.5 1 337 125 36 GLY N N 109.295 0.5 1 338 126 37 GLU H H 7.988 0.02 1 339 126 37 GLU HA H 4.404 0.02 1 340 126 37 GLU HB2 H 1.973 0.02 2 341 126 37 GLU HB3 H 2.052 0.02 2 342 126 37 GLU HG2 H 2.247 0.02 2 343 126 37 GLU HG3 H 2.226 0.02 2 344 126 37 GLU CA C 55.904 0.5 1 345 126 37 GLU CB C 30.341 0.5 1 346 126 37 GLU CG C 35.761 0.5 1 347 126 37 GLU N N 120.080 0.5 1 348 127 38 THR H H 8.554 0.02 1 349 127 38 THR HA H 4.302 0.02 1 350 127 38 THR HB H 4.252 0.02 1 351 127 38 THR HG2 H 1.190 0.02 1 352 127 38 THR CA C 62.559 0.5 1 353 127 38 THR CB C 69.164 0.5 1 354 127 38 THR CG2 C 21.866 0.5 1 355 127 38 THR N N 117.192 0.5 1 356 128 39 ILE H H 8.082 0.02 1 357 128 39 ILE HA H 4.613 0.02 1 358 128 39 ILE HB H 1.868 0.02 1 359 128 39 ILE HD1 H 0.788 0.02 1 360 128 39 ILE HG12 H 1.238 0.02 2 361 128 39 ILE HG13 H 1.446 0.02 2 362 128 39 ILE HG2 H 0.872 0.02 1 363 128 39 ILE CA C 59.685 0.5 1 364 128 39 ILE CB C 39.942 0.5 1 365 128 39 ILE CD1 C 13.296 0.5 1 366 128 39 ILE CG1 C 27.096 0.5 1 367 128 39 ILE CG2 C 17.764 0.5 1 368 128 39 ILE N N 124.854 0.5 1 369 129 40 THR H H 8.823 0.02 1 370 129 40 THR HA H 4.577 0.02 1 371 129 40 THR HB H 4.616 0.02 1 372 129 40 THR HG2 H 1.307 0.02 1 373 129 40 THR CA C 60.760 0.5 1 374 129 40 THR CB C 71.527 0.5 1 375 129 40 THR CG2 C 21.863 0.5 1 376 129 40 THR N N 116.984 0.5 1 377 130 41 GLU H H 8.925 0.02 1 378 130 41 GLU HA H 3.960 0.02 1 379 130 41 GLU HB2 H 2.081 0.02 2 380 130 41 GLU HB3 H 2.103 0.02 2 381 130 41 GLU HG2 H 2.356 0.02 2 382 130 41 GLU HG3 H 2.360 0.02 2 383 130 41 GLU CA C 60.111 0.5 1 384 130 41 GLU CB C 29.248 0.5 1 385 130 41 GLU CG C 36.499 0.5 1 386 130 41 GLU N N 120.831 0.5 1 387 131 42 ASP H H 8.212 0.02 1 388 131 42 ASP HA H 4.421 0.02 1 389 131 42 ASP HB2 H 2.533 0.02 2 390 131 42 ASP HB3 H 2.657 0.02 2 391 131 42 ASP CA C 56.932 0.5 1 392 131 42 ASP CB C 40.482 0.5 1 393 131 42 ASP N N 117.789 0.5 1 394 132 43 ASP H H 7.705 0.02 1 395 132 43 ASP HA H 4.474 0.02 1 396 132 43 ASP HB2 H 2.634 0.02 2 397 132 43 ASP HB3 H 3.028 0.02 2 398 132 43 ASP CA C 57.046 0.5 1 399 132 43 ASP CB C 40.782 0.5 1 400 132 43 ASP N N 120.216 0.5 1 401 133 44 ILE H H 7.909 0.02 1 402 133 44 ILE HA H 3.620 0.02 1 403 133 44 ILE HB H 2.001 0.02 1 404 133 44 ILE HD1 H 0.817 0.02 1 405 133 44 ILE HG12 H 1.101 0.02 2 406 133 44 ILE HG13 H 1.704 0.02 2 407 133 44 ILE HG2 H 0.831 0.02 1 408 133 44 ILE CA C 64.789 0.5 1 409 133 44 ILE CB C 37.450 0.5 1 410 133 44 ILE CD1 C 13.539 0.5 1 411 133 44 ILE CG1 C 29.037 0.5 1 412 133 44 ILE CG2 C 18.165 0.5 1 413 133 44 ILE N N 120.825 0.5 1 414 134 45 GLU H H 8.016 0.02 1 415 134 45 GLU HA H 3.884 0.02 1 416 134 45 GLU HB2 H 2.101 0.02 2 417 134 45 GLU HG2 H 2.214 0.02 2 418 134 45 GLU HG3 H 2.492 0.02 2 419 134 45 GLU CA C 59.956 0.5 1 420 134 45 GLU CB C 29.172 0.5 1 421 134 45 GLU CG C 36.626 0.5 1 422 134 45 GLU N N 119.475 0.5 1 423 135 46 GLU H H 7.792 0.02 1 424 135 46 GLU HA H 4.029 0.02 1 425 135 46 GLU HB2 H 2.112 0.02 2 426 135 46 GLU HB3 H 2.153 0.02 2 427 135 46 GLU HG2 H 2.384 0.02 2 428 135 46 GLU HG3 H 2.431 0.02 2 429 135 46 GLU CA C 59.227 0.5 1 430 135 46 GLU CB C 29.256 0.5 1 431 135 46 GLU CG C 35.833 0.5 1 432 135 46 GLU N N 118.983 0.5 1 433 136 47 LEU H H 7.891 0.02 1 434 136 47 LEU HA H 4.061 0.02 1 435 136 47 LEU HB2 H 1.587 0.02 2 436 136 47 LEU HD1 H 0.799 0.02 2 437 136 47 LEU HD2 H 0.828 0.02 2 438 136 47 LEU HG H 1.806 0.02 1 439 136 47 LEU CA C 58.255 0.5 1 440 136 47 LEU CB C 41.886 0.5 1 441 136 47 LEU CD1 C 24.384 0.5 2 442 136 47 LEU CD2 C 25.633 0.5 2 443 136 47 LEU CG C 27.183 0.5 1 444 136 47 LEU N N 121.463 0.5 1 445 137 48 MET H H 8.136 0.02 1 446 137 48 MET HA H 4.088 0.02 1 447 137 48 MET HB2 H 1.856 0.02 2 448 137 48 MET HB3 H 2.164 0.02 2 449 137 48 MET HE H 1.933 0.02 1 450 137 48 MET HG2 H 2.498 0.02 2 451 137 48 MET HG3 H 2.438 0.02 2 452 137 48 MET CA C 57.717 0.5 1 453 137 48 MET CB C 31.211 0.5 1 454 137 48 MET CE C 17.369 0.5 1 455 137 48 MET CG C 32.224 0.5 1 456 137 48 MET N N 117.584 0.5 1 457 138 49 LYS H H 7.727 0.02 1 458 138 49 LYS HA H 4.066 0.02 1 459 138 49 LYS HB2 H 1.910 0.02 2 460 138 49 LYS HB3 H 1.913 0.02 2 461 138 49 LYS HD2 H 1.664 0.02 2 462 138 49 LYS HD3 H 1.749 0.02 2 463 138 49 LYS HE2 H 2.961 0.02 2 464 138 49 LYS HG2 H 1.391 0.02 2 465 138 49 LYS HG3 H 1.656 0.02 2 466 138 49 LYS CA C 59.160 0.5 1 467 138 49 LYS CB C 32.260 0.5 1 468 138 49 LYS CD C 29.334 0.5 1 469 138 49 LYS CE C 42.176 0.5 1 470 138 49 LYS CG C 25.280 0.5 1 471 138 49 LYS N N 117.603 0.5 1 472 139 50 ASP H H 7.883 0.02 1 473 139 50 ASP HA H 4.539 0.02 1 474 139 50 ASP HB2 H 2.819 0.02 2 475 139 50 ASP HB3 H 2.838 0.02 2 476 139 50 ASP CA C 56.315 0.5 1 477 139 50 ASP CB C 41.370 0.5 1 478 139 50 ASP N N 117.385 0.5 1 479 140 51 GLY H H 8.169 0.02 1 480 140 51 GLY HA2 H 3.083 0.02 2 481 140 51 GLY HA3 H 4.069 0.02 2 482 140 51 GLY CA C 45.710 0.5 1 483 140 51 GLY N N 105.236 0.5 1 484 141 52 ASP H H 8.128 0.02 1 485 141 52 ASP HA H 4.613 0.02 1 486 141 52 ASP HB2 H 2.435 0.02 2 487 141 52 ASP HB3 H 2.997 0.02 2 488 141 52 ASP CA C 53.157 0.5 1 489 141 52 ASP CB C 39.548 0.5 1 490 141 52 ASP N N 120.080 0.5 1 491 142 53 LYS H H 7.821 0.02 1 492 142 53 LYS HA H 4.190 0.02 1 493 142 53 LYS HB2 H 1.960 0.02 2 494 142 53 LYS HB3 H 1.974 0.02 2 495 142 53 LYS HD2 H 1.785 0.02 2 496 142 53 LYS HD3 H 1.725 0.02 2 497 142 53 LYS HE2 H 3.115 0.02 2 498 142 53 LYS HE3 H 3.050 0.02 2 499 142 53 LYS HG2 H 1.506 0.02 2 500 142 53 LYS HG3 H 1.708 0.02 2 501 142 53 LYS CA C 57.832 0.5 1 502 142 53 LYS CB C 32.973 0.5 1 503 142 53 LYS CD C 28.507 0.5 1 504 142 53 LYS CE C 42.191 0.5 1 505 142 53 LYS CG C 24.789 0.5 1 506 142 53 LYS N N 126.055 0.5 1 507 143 54 ASN H H 8.123 0.02 1 508 143 54 ASN HA H 4.835 0.02 1 509 143 54 ASN HB2 H 2.840 0.02 2 510 143 54 ASN HB3 H 3.263 0.02 2 511 143 54 ASN HD21 H 7.925 0.02 2 512 143 54 ASN CA C 51.681 0.5 1 513 143 54 ASN CB C 37.231 0.5 1 514 143 54 ASN N N 113.655 0.5 1 515 144 55 ASN H H 7.761 0.02 1 516 144 55 ASN HA H 4.481 0.02 1 517 144 55 ASN HB2 H 2.667 0.02 2 518 144 55 ASN HB3 H 3.068 0.02 2 519 144 55 ASN CA C 55.067 0.5 1 520 144 55 ASN CB C 37.727 0.5 1 521 144 55 ASN N N 115.562 0.5 1 522 145 56 ASP H H 8.557 0.02 1 523 145 56 ASP HA H 4.710 0.02 1 524 145 56 ASP HB2 H 2.400 0.02 2 525 145 56 ASP HB3 H 3.008 0.02 2 526 145 56 ASP CA C 53.024 0.5 1 527 145 56 ASP CB C 40.908 0.5 1 528 145 56 ASP N N 117.833 0.5 1 529 146 57 GLY H H 10.374 0.02 1 530 146 57 GLY HA2 H 3.500 0.02 2 531 146 57 GLY HA3 H 4.051 0.02 2 532 146 57 GLY CA C 45.825 0.5 1 533 146 57 GLY N N 113.045 0.5 1 534 147 58 ARG H H 7.767 0.02 1 535 147 58 ARG HA H 4.801 0.02 1 536 147 58 ARG HB2 H 1.611 0.02 2 537 147 58 ARG HB3 H 1.510 0.02 2 538 147 58 ARG HD3 H 2.524 0.02 2 539 147 58 ARG HG2 H 1.235 0.02 2 540 147 58 ARG HG3 H 1.249 0.02 2 541 147 58 ARG CA C 54.071 0.5 1 542 147 58 ARG CB C 34.196 0.5 1 543 147 58 ARG CD C 43.088 0.5 1 544 147 58 ARG CG C 25.774 0.5 1 545 147 58 ARG N N 115.683 0.5 1 546 148 59 ILE H H 9.256 0.02 1 547 148 59 ILE HA H 5.263 0.02 1 548 148 59 ILE HB H 2.118 0.02 1 549 148 59 ILE HD1 H 0.602 0.02 1 550 148 59 ILE HG12 H 0.918 0.02 2 551 148 59 ILE HG13 H 1.498 0.02 2 552 148 59 ILE HG2 H 1.210 0.02 1 553 148 59 ILE CA C 59.471 0.5 1 554 148 59 ILE CB C 39.155 0.5 1 555 148 59 ILE CD1 C 12.387 0.5 1 556 148 59 ILE CG1 C 27.943 0.5 1 557 148 59 ILE CG2 C 17.889 0.5 1 558 148 59 ILE N N 125.915 0.5 1 559 149 60 ASP H H 9.264 0.02 1 560 149 60 ASP HA H 5.258 0.02 1 561 149 60 ASP HB2 H 2.864 0.02 2 562 149 60 ASP HB3 H 3.266 0.02 2 563 149 60 ASP CA C 52.490 0.5 1 564 149 60 ASP CB C 41.909 0.5 1 565 149 60 ASP N N 128.662 0.5 1 566 150 61 TYR H H 8.520 0.02 1 567 150 61 TYR HA H 3.543 0.02 1 568 150 61 TYR HB2 H 2.164 0.02 2 569 150 61 TYR HB3 H 2.472 0.02 2 570 150 61 TYR HD2 H 6.336 0.02 3 571 150 61 TYR HE2 H 6.579 0.02 3 572 150 61 TYR CA C 62.075 0.5 1 573 150 61 TYR CB C 38.252 0.5 1 574 150 61 TYR N N 118.780 0.5 1 575 151 62 ASP H H 7.778 0.02 1 576 151 62 ASP HA H 4.182 0.02 1 577 151 62 ASP HB2 H 2.633 0.02 2 578 151 62 ASP HB3 H 2.711 0.02 2 579 151 62 ASP CA C 57.896 0.5 1 580 151 62 ASP CB C 40.651 0.5 1 581 151 62 ASP N N 117.630 0.5 1 582 152 63 GLU H H 8.858 0.02 1 583 152 63 GLU HA H 4.102 0.02 1 584 152 63 GLU HB2 H 2.291 0.02 2 585 152 63 GLU HB3 H 2.624 0.02 2 586 152 63 GLU HG2 H 2.550 0.02 2 587 152 63 GLU CA C 58.703 0.5 1 588 152 63 GLU CB C 30.102 0.5 1 589 152 63 GLU CG C 37.233 0.5 1 590 152 63 GLU N N 120.788 0.5 1 591 153 64 PHE H H 9.252 0.02 1 592 153 64 PHE HA H 4.038 0.02 1 593 153 64 PHE HB2 H 3.359 0.02 2 594 153 64 PHE HB3 H 3.286 0.02 2 595 153 64 PHE HD1 H 7.075 0.02 3 596 153 64 PHE HE1 H 7.509 0.02 3 597 153 64 PHE HZ H 7.305 0.02 1 598 153 64 PHE CA C 61.767 0.5 1 599 153 64 PHE CB C 39.847 0.5 1 600 153 64 PHE N N 124.040 0.5 1 601 154 65 LEU H H 8.215 0.02 1 602 154 65 LEU HA H 3.631 0.02 1 603 154 65 LEU HB2 H 1.273 0.02 2 604 154 65 LEU HB3 H 1.715 0.02 2 605 154 65 LEU HD1 H 0.719 0.02 2 606 154 65 LEU HD2 H 0.648 0.02 2 607 154 65 LEU HG H 1.338 0.02 1 608 154 65 LEU CA C 58.313 0.5 1 609 154 65 LEU CB C 41.705 0.5 1 610 154 65 LEU CD1 C 23.515 0.5 2 611 154 65 LEU CD2 C 25.232 0.5 2 612 154 65 LEU CG C 26.604 0.5 1 613 154 65 LEU N N 118.615 0.5 1 614 155 66 GLU H H 7.312 0.02 1 615 155 66 GLU HA H 4.017 0.02 1 616 155 66 GLU HB2 H 2.091 0.02 2 617 155 66 GLU HB3 H 2.089 0.02 2 618 155 66 GLU HG2 H 2.324 0.02 2 619 155 66 GLU HG3 H 2.331 0.02 2 620 155 66 GLU CA C 58.986 0.5 1 621 155 66 GLU CB C 29.661 0.5 1 622 155 66 GLU CG C 36.037 0.5 1 623 155 66 GLU N N 116.254 0.5 1 624 156 67 PHE H H 8.314 0.02 1 625 156 67 PHE HA H 4.405 0.02 1 626 156 67 PHE HB2 H 3.096 0.02 2 627 156 67 PHE HB3 H 3.365 0.02 2 628 156 67 PHE HD1 H 7.014 0.02 3 629 156 67 PHE HE1 H 7.186 0.02 3 630 156 67 PHE HZ H 7.125 0.02 1 631 156 67 PHE CA C 59.845 0.5 1 632 156 67 PHE CB C 39.851 0.5 1 633 156 67 PHE N N 120.480 0.5 1 634 157 68 MET H H 8.121 0.02 1 635 157 68 MET HA H 4.176 0.02 1 636 157 68 MET HB2 H 1.732 0.02 2 637 157 68 MET HB3 H 1.652 0.02 2 638 157 68 MET HE H 1.672 0.02 1 639 157 68 MET HG2 H 1.471 0.02 2 640 157 68 MET HG3 H 1.744 0.02 2 641 157 68 MET CA C 54.766 0.5 1 642 157 68 MET CB C 31.321 0.5 1 643 157 68 MET CE C 16.087 0.5 1 644 157 68 MET CG C 31.732 0.5 1 645 157 68 MET N N 115.735 0.5 1 646 158 69 LYS H H 7.524 0.02 1 647 158 69 LYS HA H 4.045 0.02 1 648 158 69 LYS HB2 H 1.857 0.02 2 649 158 69 LYS HB3 H 1.842 0.02 2 650 158 69 LYS HD2 H 1.632 0.02 2 651 158 69 LYS HE2 H 2.912 0.02 2 652 158 69 LYS HG2 H 1.534 0.02 2 653 158 69 LYS HG3 H 1.586 0.02 2 654 158 69 LYS CA C 58.630 0.5 1 655 158 69 LYS CB C 32.473 0.5 1 656 158 69 LYS CD C 29.495 0.5 1 657 158 69 LYS CE C 42.028 0.5 1 658 158 69 LYS CG C 25.205 0.5 1 659 158 69 LYS N N 119.560 0.5 1 660 159 70 GLY H H 7.784 0.02 1 661 159 70 GLY HA2 H 3.796 0.02 2 662 159 70 GLY HA3 H 4.009 0.02 2 663 159 70 GLY CA C 45.292 0.5 1 664 159 70 GLY N N 106.647 0.5 1 665 160 71 VAL H H 7.335 0.02 1 666 160 71 VAL HA H 4.018 0.02 1 667 160 71 VAL HB H 1.992 0.02 1 668 160 71 VAL HG1 H 0.758 0.02 2 669 160 71 VAL HG2 H 0.703 0.02 2 670 160 71 VAL CA C 62.362 0.5 1 671 160 71 VAL CB C 32.580 0.5 1 672 160 71 VAL CG1 C 21.054 0.5 2 673 160 71 VAL CG2 C 21.282 0.5 2 674 160 71 VAL N N 119.199 0.5 1 675 161 72 GLU H H 7.864 0.02 1 676 161 72 GLU HA H 4.226 0.02 1 677 161 72 GLU HB2 H 2.614 0.02 2 678 161 72 GLU HB3 H 2.414 0.02 2 679 161 72 GLU HG2 H 2.201 0.02 2 680 161 72 GLU CA C 58.195 0.5 1 681 161 72 GLU CB C 31.325 0.5 1 682 161 72 GLU N N 129.405 0.5 1 stop_ save_