data_4994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the C-domain of Human Cardiac Troponin C in Complex with the Ca2+ Sensitizing Drug EMD 57033 ; _BMRB_accession_number 4994 _BMRB_flat_file_name bmr4994.str _Entry_type original _Submission_date 2001-04-20 _Accession_date 2001-04-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Li Monica X. . 3 Spyracopoulos Leo . . 4 Beier Norbert . . 5 Chandra Murali . . 6 Solaro R. John . 7 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 445 "13C chemical shifts" 217 "15N chemical shifts" 74 "coupling constants" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-09-12 original author 'original release' 2010-01-06 update BMRB 'update the second chemical shift table' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the C-domain of Human Cardiac Troponin C in Complex with the Ca2+ Sensitizing drug EMD 57033 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21326095 _PubMed_ID 11320096 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Li Monica X. . 3 Spyracopoulos Leo . . 4 Beier Norbert . . 5 Chandra Murali . . 6 Solaro R. John . 7 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 276 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25456 _Page_last 25466 _Year 2001 _Details . loop_ _Keyword 'calcium binding protein' 'calcium sensitizer.' 'muscle contraction regulation' stop_ save_ ################################## # Molecular system description # ################################## save_system_cCTnC_complexed_to_EMD_57033 _Saveframe_category molecular_system _Mol_system_name 'C domain of Cardiac Troponin C. complexed to EMD 57033' _Abbreviation_common 'cCTnC complexed to EMD 57033' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C domain of cardiac troponin C' $cCTnC 'EMD 57033' $EMD 'Ca2+ I' $entity_CA 'Ca2+ II' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Muscle contraction regulatory protein bound to Ca2+ sensitizer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cCTnC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-domain of human Cardiac Troponin C' _Abbreviation_common cCTnC _Molecular_mass 8230.28 _Mol_thiol_state 'not present' _Details 'The protein is Ca2+ saturated' ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GKSEEELSDLFRMFDKNADG YIDLEELKIMLQATGETITE DDIEELMKDGDKNNDGRIDY DEFLEFMKGVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 91 GLY 2 92 LYS 3 93 SER 4 94 GLU 5 95 GLU 6 96 GLU 7 97 LEU 8 98 SER 9 99 ASP 10 100 LEU 11 101 PHE 12 102 ARG 13 103 MET 14 104 PHE 15 105 ASP 16 106 LYS 17 107 ASN 18 108 ALA 19 109 ASP 20 110 GLY 21 111 TYR 22 112 ILE 23 113 ASP 24 114 LEU 25 115 GLU 26 116 GLU 27 117 LEU 28 118 LYS 29 119 ILE 30 120 MET 31 121 LEU 32 122 GLN 33 123 ALA 34 124 THR 35 125 GLY 36 126 GLU 37 127 THR 38 128 ILE 39 129 THR 40 130 GLU 41 131 ASP 42 132 ASP 43 133 ILE 44 134 GLU 45 135 GLU 46 136 LEU 47 137 MET 48 138 LYS 49 139 ASP 50 140 GLY 51 141 ASP 52 142 LYS 53 143 ASN 54 144 ASN 55 145 ASP 56 146 GLY 57 147 ARG 58 148 ILE 59 149 ASP 60 150 TYR 61 151 ASP 62 152 GLU 63 153 PHE 64 154 LEU 65 155 GLU 66 156 PHE 67 157 MET 68 158 LYS 69 159 GLY 70 160 VAL 71 161 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1SCV 'Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I' 100.00 81 98.59 100.00 6.51e-31 PDB 3CTN 'Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures' 100.00 76 98.59 100.00 8.02e-31 PDB 1OZS 'C-Domain Of Human Cardiac Troponin C In Complex With The Inhibitory Region Of Human Cardiac Troponin I' 100.00 73 100.00 100.00 3.92e-31 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' 100.00 81 98.59 100.00 6.51e-31 PDB 1FI5 'Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I.' 100.00 81 98.59 100.00 6.51e-31 PDB 1IH0 'Structure Of The C-Domain Of Human Cardiac Troponin C In Complex With Ca2+ Sensitizer Emd 57033' 98.59 71 100.00 100.00 1.88e-30 stop_ save_ ############# # Ligands # ############# save_EMD _Saveframe_category ligand _Mol_type non-polymer _Name_common "EMD 57033 (5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE)" _Abbreviation_common 'EMD 57033' _BMRB_code . _PDB_code EMD _Molecular_mass 425.501 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; EMD 57033 is a calcium sensitizer synthesized by Merck KGaA corporation. it has chemical composition of C22 H23 N3 O4 S1. it is only marginally soluble in H2O but is quite stable. (Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 10:47:19 2011) ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons S1 S1 S . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? N14 N14 N . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? O18 O18 O . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? O21 O21 O . 0 . ? C22 C22 C . 0 . ? O22 O22 O . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H9 H9 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H20 H20 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H253 H253 H . 0 . ? H261 H261 H . 0 . ? H262 H262 H . 0 . ? H263 H263 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING S1 C2 ? ? SING S1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 N4 ? ? SING N3 H3 ? ? DOUB N4 C5 ? ? SING C5 C6 ? ? SING C5 C8 ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? DOUB C8 C9 ? ? SING C8 C13 ? ? SING C9 C10 ? ? SING C9 H9 ? ? DOUB C10 C11 ? ? SING C10 C17 ? ? SING C11 C12 ? ? SING C11 N14 ? ? DOUB C12 C13 ? ? SING C12 H12 ? ? SING C13 H13 ? ? SING N14 C15 ? ? SING N14 C18 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 H171 ? ? SING C17 H172 ? ? DOUB C18 O18 ? ? SING C18 C19 ? ? DOUB C19 C20 ? ? SING C19 C24 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 O21 ? ? DOUB C21 C22 ? ? SING O21 C25 ? ? SING C22 O22 ? ? SING C22 C23 ? ? SING O22 C26 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 H24 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C25 H253 ? ? SING C26 H261 ? ? SING C26 H262 ? ? SING C26 H263 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $cCTnC Human 9606 Eukaryota Metazoa Homo sapiens heart 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' . . . . . $EMD '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 _Isotopic_labeling $cCTnC 1.0 mM '[U-95% 13C; U-95% 15N]' $EMD 1.0 mM . CaCl2 5.0 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task 'Spectra collection' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'Spectra processing' stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 4.1.3 loop_ _Task 'Peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label . save_ save_3D_1H-1H-13C_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-13C HCCH-TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N/13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N/13C NOESY' _Sample_label . save_ save_3D_1H-13C-15N_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCACB' _Sample_label . save_ save_3D_1H-13C-15N_CACBCONNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N CACBCONNH' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-13C HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N/13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N CACBCONNH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Coniditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.7 0.1 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 43.0 . indirect . . . 0.25146 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 118.0 . indirect . . . 0.10134 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Coniditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C domain of cardiac troponin C' _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 GLY CA C 45.3 0.5 1 2 . 1 GLY HA2 H 4.10 0.02 2 3 . 1 GLY HA3 H 4.00 0.02 2 4 . 2 LYS N N 120.5 0.5 1 5 . 2 LYS H H 8.34 0.02 1 6 . 2 LYS CA C 55.8 0.5 1 7 . 2 LYS HA H 4.49 0.02 1 8 . 2 LYS CB C 34.1 0.5 1 9 . 2 LYS HB3 H 1.85 0.02 1 10 . 2 LYS HB2 H 1.70 0.02 1 11 . 2 LYS CG C 25.3 0.5 1 12 . 2 LYS HG2 H 1.50 0.02 1 13 . 2 LYS HG3 H 1.50 0.02 1 14 . 2 LYS CD C 29.4 0.5 1 15 . 2 LYS HD2 H 1.63 0.02 1 16 . 2 LYS HD3 H 1.63 0.02 1 17 . 2 LYS CE C 42.3 0.5 1 18 . 2 LYS HE2 H 3.01 0.02 1 19 . 2 LYS HE3 H 3.01 0.02 1 20 . 3 SER N N 117.4 0.5 1 21 . 3 SER H H 8.70 0.02 1 22 . 3 SER CA C 57.8 0.5 1 23 . 3 SER HA H 4.52 0.02 1 24 . 3 SER CB C 65.0 0.5 1 25 . 3 SER HB2 H 4.37 0.02 1 26 . 3 SER HB3 H 4.09 0.02 1 27 . 4 GLU N N 122.1 0.5 1 28 . 4 GLU H H 8.99 0.02 1 29 . 4 GLU CA C 60.2 0.5 1 30 . 4 GLU HA H 4.00 0.02 1 31 . 4 GLU CB C 29.2 0.5 1 32 . 4 GLU HB2 H 2.12 0.02 1 33 . 4 GLU HB3 H 2.12 0.02 1 34 . 4 GLU CG C 36.9 0.5 1 35 . 4 GLU HG2 H 2.42 0.02 1 36 . 4 GLU HG3 H 2.42 0.02 1 37 . 5 GLU N N 119.3 0.5 1 38 . 5 GLU H H 8.69 0.02 1 39 . 5 GLU CA C 60.0 0.5 1 40 . 5 GLU HA H 4.10 0.02 1 41 . 5 GLU CB C 29.3 0.5 1 42 . 5 GLU HB2 H 2.03 0.02 1 43 . 5 GLU HB3 H 2.03 0.02 1 44 . 5 GLU CG C 36.7 0.5 1 45 . 5 GLU HG2 H 2.37 0.02 1 46 . 5 GLU HG3 H 2.37 0.02 1 47 . 6 GLU N N 119.8 0.5 1 48 . 6 GLU H H 7.83 0.02 1 49 . 6 GLU CA C 59.0 0.5 1 50 . 6 GLU HA H 4.20 0.02 1 51 . 6 GLU CB C 30.4 0.5 1 52 . 6 GLU HB2 H 2.35 0.02 1 53 . 6 GLU HB3 H 2.08 0.02 1 54 . 6 GLU CG C 37.4 0.5 1 55 . 6 GLU HG2 H 2.41 0.02 2 56 . 6 GLU HG3 H 2.36 0.02 2 57 . 7 LEU N N 120.8 0.5 1 58 . 7 LEU H H 8.51 0.02 1 59 . 7 LEU CA C 58.1 0.5 1 60 . 7 LEU HA H 4.34 0.02 1 61 . 7 LEU CB C 41.9 0.5 1 62 . 7 LEU HB3 H 2.17 0.02 1 63 . 7 LEU HB2 H 1.54 0.02 1 64 . 7 LEU CG C 27.0 0.5 1 65 . 7 LEU HG H 1.84 0.02 1 66 . 7 LEU CD2 C 23.8 0.5 1 67 . 7 LEU HD2 H 0.85 0.02 1 68 . 7 LEU CD1 C 26.2 0.5 1 69 . 7 LEU HD1 H 0.82 0.02 1 70 . 8 SER N N 116.2 0.5 1 71 . 8 SER H H 8.72 0.02 1 72 . 8 SER CA C 62.4 0.5 1 73 . 8 SER HA H 4.36 0.02 1 74 . 8 SER CB C 62.8 0.5 1 75 . 8 SER HB2 H 4.14 0.02 1 76 . 8 SER HB3 H 4.14 0.02 1 77 . 9 ASP N N 121.7 0.5 1 78 . 9 ASP H H 7.88 0.02 1 79 . 9 ASP CA C 57.3 0.5 1 80 . 9 ASP HA H 4.48 0.02 1 81 . 9 ASP CB C 40.6 0.5 1 82 . 9 ASP HB2 H 2.89 0.02 1 83 . 9 ASP HB3 H 2.68 0.02 1 84 . 10 LEU N N 121.6 0.5 1 85 . 10 LEU H H 8.10 0.02 1 86 . 10 LEU CA C 58.1 0.5 1 87 . 10 LEU HA H 4.27 0.02 1 88 . 10 LEU CB C 42.8 0.5 1 89 . 10 LEU HB2 H 2.14 0.02 1 90 . 10 LEU HB3 H 2.14 0.02 1 91 . 10 LEU CG C 27.4 0.5 1 92 . 10 LEU HG H 2.06 0.02 1 93 . 10 LEU CD1 C 24.6 0.5 1 94 . 10 LEU HD1 H 1.17 0.02 1 95 . 10 LEU CD2 C 25.3 0.5 1 96 . 10 LEU HD2 H 1.20 0.02 1 97 . 11 PHE N N 120.0 0.5 1 98 . 11 PHE H H 8.54 0.02 1 99 . 11 PHE CA C 62.3 0.5 1 100 . 11 PHE HA H 3.31 0.02 1 101 . 11 PHE CB C 39.2 0.5 1 102 . 11 PHE HB3 H 3.15 0.02 1 103 . 11 PHE HB2 H 2.68 0.02 1 104 . 11 PHE HD1 H 6.40 0.02 3 105 . 11 PHE HE1 H 6.94 0.02 1 106 . 11 PHE HZ H 7.13 0.02 1 107 . 11 PHE HE2 H 6.94 0.02 1 108 . 11 PHE HD2 H 6.37 0.02 3 109 . 12 ARG N N 115.0 0.5 1 110 . 12 ARG H H 7.83 0.02 1 111 . 12 ARG CA C 59.0 0.5 1 112 . 12 ARG HA H 3.96 0.02 1 113 . 12 ARG CB C 30.3 0.5 1 114 . 12 ARG HB2 H 2.00 0.02 2 115 . 12 ARG HB3 H 1.93 0.02 2 116 . 12 ARG CG C 28.2 0.5 1 117 . 12 ARG HG2 H 1.96 0.02 2 118 . 12 ARG HG3 H 1.75 0.02 2 119 . 12 ARG CD C 43.5 0.5 1 120 . 12 ARG HD2 H 3.27 0.02 1 121 . 12 ARG HD3 H 3.27 0.02 1 122 . 13 MET N N 117.4 0.5 1 123 . 13 MET H H 7.78 0.02 1 124 . 13 MET CA C 58.0 0.5 1 125 . 13 MET HA H 3.95 0.02 1 126 . 13 MET CB C 32.6 0.5 1 127 . 13 MET HB3 H 2.14 0.02 1 128 . 13 MET HB2 H 1.94 0.02 1 129 . 13 MET CG C 31.7 0.5 1 130 . 13 MET HG2 H 2.39 0.02 2 131 . 13 MET HG3 H 2.17 0.02 2 132 . 13 MET HE H 1.85 0.02 1 133 . 14 PHE N N 114.9 0.5 1 134 . 14 PHE H H 7.45 0.02 1 135 . 14 PHE CA C 60.0 0.5 1 136 . 14 PHE HA H 4.33 0.02 1 137 . 14 PHE CB C 40.1 0.5 1 138 . 14 PHE HB3 H 2.89 0.02 1 139 . 14 PHE HB2 H 2.64 0.02 1 140 . 14 PHE HD1 H 7.17 0.02 1 141 . 14 PHE HE1 H 7.31 0.02 1 142 . 14 PHE HZ H 7.47 0.02 1 143 . 14 PHE HE2 H 7.31 0.02 1 144 . 14 PHE HD2 H 7.17 0.02 1 145 . 15 ASP N N 119.4 0.5 1 146 . 15 ASP H H 7.75 0.02 1 147 . 15 ASP CA C 52.4 0.5 1 148 . 15 ASP HA H 4.51 0.02 1 149 . 15 ASP CB C 38.2 0.5 1 150 . 15 ASP HB2 H 2.48 0.02 2 151 . 15 ASP HB3 H 1.58 0.02 2 152 . 16 LYS N N 126.0 0.5 1 153 . 16 LYS H H 7.61 0.02 1 154 . 16 LYS CA C 58.6 0.5 1 155 . 16 LYS HA H 3.98 0.02 1 156 . 16 LYS CB C 32.9 0.5 1 157 . 16 LYS HB2 H 1.91 0.02 1 158 . 16 LYS HB3 H 1.91 0.02 1 159 . 16 LYS CG C 24.6 0.5 1 160 . 16 LYS HG2 H 1.60 0.02 2 161 . 16 LYS HG3 H 1.57 0.02 2 162 . 16 LYS CD C 28.6 0.5 1 163 . 16 LYS HD2 H 1.76 0.02 1 164 . 16 LYS HD3 H 1.76 0.02 1 165 . 16 LYS CE C 42.3 0.5 1 166 . 16 LYS HE2 H 3.08 0.02 1 167 . 16 LYS HE3 H 3.08 0.02 1 168 . 17 ASN N N 113.2 0.5 1 169 . 17 ASN H H 7.95 0.02 1 170 . 17 ASN CA C 51.7 0.5 1 171 . 17 ASN HA H 4.74 0.02 1 172 . 17 ASN CB C 36.6 0.5 1 173 . 17 ASN HB2 H 3.30 0.02 1 174 . 17 ASN HB3 H 2.86 0.02 1 175 . 17 ASN ND2 N 112.5 0.5 1 176 . 17 ASN HD21 H 7.86 0.02 2 177 . 17 ASN HD22 H 6.69 0.02 2 178 . 18 ALA N N 121.7 0.5 1 179 . 18 ALA H H 7.84 0.02 1 180 . 18 ALA CA C 52.9 0.5 1 181 . 18 ALA HA H 4.05 0.02 1 182 . 18 ALA CB C 17.0 0.5 1 183 . 18 ALA HB H 1.36 0.02 1 184 . 19 ASP N N 117.9 0.5 1 185 . 19 ASP H H 8.47 0.02 1 186 . 19 ASP CA C 53.1 0.5 1 187 . 19 ASP HA H 4.72 0.02 1 188 . 19 ASP CB C 41.0 0.5 1 189 . 19 ASP HB2 H 3.21 0.02 1 190 . 19 ASP HB3 H 2.45 0.02 1 191 . 20 GLY N N 112.1 0.5 1 192 . 20 GLY H H 10.35 0.02 1 193 . 20 GLY CA C 45.0 0.5 1 194 . 20 GLY HA2 H 4.04 0.02 2 195 . 20 GLY HA3 H 3.47 0.02 2 196 . 21 TYR N N 115.8 0.5 1 197 . 21 TYR H H 8.03 0.02 1 198 . 21 TYR CA C 55.7 0.5 1 199 . 21 TYR HA H 5.33 0.02 1 200 . 21 TYR CB C 42.9 0.5 1 201 . 21 TYR HB2 H 2.71 0.02 1 202 . 21 TYR HB3 H 2.56 0.02 1 203 . 21 TYR HD1 H 6.73 0.02 1 204 . 21 TYR HE1 H 6.84 0.02 1 205 . 21 TYR HE2 H 6.84 0.02 1 206 . 21 TYR HD2 H 6.73 0.02 1 207 . 22 ILE N N 126.0 0.5 1 208 . 22 ILE H H 9.98 0.02 1 209 . 22 ILE CA C 59.9 0.5 1 210 . 22 ILE HA H 4.86 0.02 1 211 . 22 ILE CB C 38.6 0.5 1 212 . 22 ILE HB H 1.78 0.02 1 213 . 22 ILE CG1 C 27.3 0.5 1 214 . 22 ILE HG12 H 1.01 0.02 1 215 . 22 ILE HG13 H 0.41 0.02 1 216 . 22 ILE CD1 C 14.2 0.5 1 217 . 22 ILE HD1 H 0.27 0.02 1 218 . 22 ILE CG2 C 17.4 0.5 1 219 . 22 ILE HG2 H 0.82 0.02 1 220 . 23 ASP N N 128.4 0.5 1 221 . 23 ASP H H 8.85 0.02 1 222 . 23 ASP CA C 51.9 0.5 1 223 . 23 ASP HA H 4.92 0.02 1 224 . 23 ASP CB C 42.1 0.5 1 225 . 23 ASP HB2 H 3.32 0.02 1 226 . 23 ASP HB3 H 2.50 0.02 1 227 . 24 LEU N N 118.6 0.5 1 228 . 24 LEU H H 8.56 0.02 1 229 . 24 LEU CA C 58.8 0.5 1 230 . 24 LEU HA H 3.96 0.02 1 231 . 24 LEU CB C 42.1 0.5 1 232 . 24 LEU HB2 H 1.77 0.02 1 233 . 24 LEU HB3 H 1.67 0.02 1 234 . 24 LEU CG C 27.3 0.5 1 235 . 24 LEU HG H 1.68 0.02 1 236 . 24 LEU CD2 C 25.3 0.5 1 237 . 24 LEU HD2 H 0.96 0.02 1 238 . 24 LEU CD1 C 24.2 0.5 1 239 . 24 LEU HD1 H 0.96 0.02 1 240 . 25 GLU N N 118.1 0.5 1 241 . 25 GLU H H 7.92 0.02 1 242 . 25 GLU CA C 57.7 0.5 1 243 . 25 GLU HA H 4.36 0.02 1 244 . 25 GLU CB C 40.6 0.5 1 245 . 25 GLU HB2 H 2.79 0.02 1 246 . 25 GLU HB3 H 2.64 0.02 1 247 . 26 GLU N N 121.0 0.5 1 248 . 26 GLU H H 8.52 0.02 1 249 . 26 GLU CA C 58.7 0.5 1 250 . 26 GLU HA H 4.05 0.02 1 251 . 26 GLU CB C 30.1 0.5 1 252 . 26 GLU HB2 H 2.44 0.02 1 253 . 26 GLU HB3 H 2.35 0.02 1 254 . 26 GLU CG C 29.4 0.5 1 255 . 26 GLU HG2 H 2.18 0.02 1 256 . 26 GLU HG3 H 2.18 0.02 1 257 . 27 LEU N N 122.4 0.5 1 258 . 27 LEU H H 8.77 0.02 1 259 . 27 LEU CA C 58.1 0.5 1 260 . 27 LEU HA H 3.95 0.02 1 261 . 27 LEU CB C 42.1 0.5 1 262 . 27 LEU HB3 H 1.95 0.02 1 263 . 27 LEU HB2 H 1.46 0.02 1 264 . 27 LEU CG C 26.9 0.5 1 265 . 27 LEU HG H 1.51 0.02 1 266 . 27 LEU CD2 C 26.4 0.5 1 267 . 27 LEU HD2 H 0.77 0.02 1 268 . 27 LEU CD1 C 24.3 0.5 1 269 . 27 LEU HD1 H 0.74 0.02 1 270 . 28 LYS N N 117.9 0.5 1 271 . 28 LYS H H 8.17 0.02 1 272 . 28 LYS CA C 60.6 0.5 1 273 . 28 LYS HA H 3.80 0.02 1 274 . 28 LYS CB C 32.5 0.5 1 275 . 28 LYS HB2 H 2.01 0.02 1 276 . 28 LYS HB3 H 2.01 0.02 1 277 . 28 LYS CG C 26.3 0.5 1 278 . 28 LYS HG2 H 1.65 0.02 2 279 . 28 LYS HG3 H 1.34 0.02 2 280 . 28 LYS CD C 29.4 0.5 1 281 . 28 LYS HD2 H 1.77 0.02 1 282 . 28 LYS HD3 H 1.77 0.02 1 283 . 28 LYS CE C 42.1 0.5 1 284 . 28 LYS HE2 H 2.93 0.02 2 285 . 28 LYS HE3 H 2.87 0.02 2 286 . 29 ILE N N 118.2 0.5 1 287 . 29 ILE H H 7.76 0.02 1 288 . 29 ILE CA C 64.6 0.5 1 289 . 29 ILE HA H 3.79 0.02 1 290 . 29 ILE CB C 38.2 0.5 1 291 . 29 ILE HB H 1.99 0.02 1 292 . 29 ILE CG1 C 29.1 0.5 1 293 . 29 ILE HG12 H 1.74 0.02 1 294 . 29 ILE HG13 H 1.29 0.02 1 295 . 29 ILE CD1 C 13.0 0.5 1 296 . 29 ILE HD1 H 0.91 0.02 1 297 . 29 ILE CG2 C 17.6 0.5 1 298 . 29 ILE HG2 H 1.05 0.02 1 299 . 30 MET N N 119.8 0.5 1 300 . 30 MET H H 7.74 0.02 1 301 . 30 MET CA C 58.1 0.5 1 302 . 30 MET HA H 3.64 0.02 1 303 . 30 MET CB C 32.8 0.5 1 304 . 30 MET HB3 H 1.89 0.02 1 305 . 30 MET HB2 H 1.65 0.02 1 306 . 30 MET CG C 31.7 0.5 1 307 . 30 MET HG2 H 1.78 0.02 2 308 . 30 MET HG3 H 1.56 0.02 2 309 . 30 MET HE H 1.87 0.02 1 310 . 31 LEU N N 117.9 0.5 1 311 . 31 LEU H H 8.22 0.02 1 312 . 31 LEU CA C 57.0 0.5 1 313 . 31 LEU HA H 4.15 0.02 1 314 . 31 LEU CB C 41.0 0.5 1 315 . 31 LEU HB3 H 1.80 0.02 1 316 . 31 LEU HB2 H 1.46 0.02 1 317 . 31 LEU CG C 27.2 0.5 1 318 . 31 LEU HG H 1.83 0.02 1 319 . 31 LEU CD1 C 26.4 0.5 1 320 . 31 LEU HD1 H 0.78 0.02 1 321 . 31 LEU CD2 C 22.5 0.5 1 322 . 31 LEU HD2 H 0.73 0.02 1 323 . 32 GLN N N 118.6 0.5 1 324 . 32 GLN H H 8.17 0.02 1 325 . 32 GLN CA C 58.1 0.5 1 326 . 32 GLN HA H 4.26 0.02 1 327 . 32 GLN CB C 28.4 0.5 1 328 . 32 GLN HB2 H 2.20 0.02 1 329 . 32 GLN HB3 H 2.20 0.02 1 330 . 32 GLN CG C 34.7 0.5 1 331 . 32 GLN HG2 H 2.59 0.02 2 332 . 32 GLN HG3 H 2.41 0.02 2 333 . 32 GLN NE2 N 110.5 0.5 1 334 . 32 GLN HE21 H 7.40 0.02 2 335 . 32 GLN HE22 H 6.81 0.02 2 336 . 33 ALA N N 121.7 0.5 1 337 . 33 ALA H H 7.81 0.02 1 338 . 33 ALA CA C 53.9 0.5 1 339 . 33 ALA HA H 4.35 0.02 1 340 . 33 ALA CB C 19.1 0.5 1 341 . 33 ALA HB H 1.63 0.02 1 342 . 34 THR N N 108.0 0.5 1 343 . 34 THR H H 7.69 0.02 1 344 . 34 THR CA C 62.5 0.5 1 345 . 34 THR HA H 4.40 0.02 1 346 . 34 THR CB C 70.2 0.5 1 347 . 34 THR HB H 4.45 0.02 1 348 . 34 THR CG2 C 21.6 0.5 1 349 . 34 THR HG2 H 1.33 0.02 1 350 . 35 GLY N N 109.5 0.5 1 351 . 35 GLY H H 7.92 0.02 1 352 . 35 GLY CA C 45.7 0.5 1 353 . 35 GLY HA2 H 4.18 0.02 2 354 . 35 GLY HA3 H 3.92 0.02 2 355 . 36 GLU N N 120.0 0.5 1 356 . 36 GLU H H 8.02 0.02 1 357 . 36 GLU CA C 55.9 0.5 1 358 . 36 GLU HA H 4.44 0.02 1 359 . 36 GLU CB C 30.6 0.5 1 360 . 36 GLU HB3 H 2.09 0.02 1 361 . 36 GLU HB2 H 1.88 0.02 1 362 . 36 GLU CG C 36.1 0.5 1 363 . 36 GLU HG2 H 2.31 0.02 2 364 . 36 GLU HG3 H 2.27 0.02 2 365 . 37 THR N N 117.0 0.5 1 366 . 37 THR H H 8.60 0.02 1 367 . 37 THR CA C 62.7 0.5 1 368 . 37 THR HA H 4.34 0.02 1 369 . 37 THR CB C 69.0 0.5 1 370 . 37 THR HB H 4.21 0.02 1 371 . 37 THR CG2 C 21.6 0.5 1 372 . 37 THR HG2 H 1.20 0.02 1 373 . 38 ILE N N 124.9 0.5 1 374 . 38 ILE H H 8.04 0.02 1 375 . 38 ILE CA C 59.8 0.5 1 376 . 38 ILE HA H 4.61 0.02 1 377 . 38 ILE CB C 40.0 0.5 1 378 . 38 ILE HB H 1.93 0.02 1 379 . 38 ILE CG1 C 27.4 0.5 1 380 . 38 ILE HG12 H 1.53 0.02 1 381 . 38 ILE HG13 H 1.28 0.02 1 382 . 38 ILE CD1 C 13.6 0.5 1 383 . 38 ILE HD1 H 0.85 0.02 1 384 . 38 ILE CG2 C 17.8 0.5 1 385 . 38 ILE HG2 H 0.94 0.02 1 386 . 39 THR N N 117.4 0.5 1 387 . 39 THR H H 8.89 0.02 1 388 . 39 THR CA C 60.8 0.5 1 389 . 39 THR HA H 4.58 0.02 1 390 . 39 THR CB C 71.4 0.5 1 391 . 39 THR HB H 4.65 0.02 1 392 . 39 THR CG2 C 21.7 0.5 1 393 . 39 THR HG2 H 1.34 0.02 1 394 . 40 GLU N N 120.8 0.5 1 395 . 40 GLU H H 8.93 0.02 1 396 . 40 GLU CA C 60.3 0.5 1 397 . 40 GLU HA H 3.96 0.02 1 398 . 40 GLU CB C 29.3 0.5 1 399 . 40 GLU HB2 H 2.10 0.02 1 400 . 40 GLU HB3 H 2.10 0.02 1 401 . 40 GLU CG C 36.4 0.5 1 402 . 40 GLU HG2 H 2.35 0.02 1 403 . 40 GLU HG3 H 2.35 0.02 1 404 . 41 ASP N N 117.9 0.5 1 405 . 41 ASP H H 8.20 0.02 1 406 . 41 ASP CA C 56.9 0.5 1 407 . 41 ASP HA H 4.39 0.02 1 408 . 41 ASP CB C 40.7 0.5 1 409 . 41 ASP HB3 H 2.69 0.02 1 410 . 41 ASP HB2 H 2.52 0.02 1 411 . 42 ASP N N 120.3 0.5 1 412 . 42 ASP H H 7.70 0.02 1 413 . 42 ASP CA C 57.0 0.5 1 414 . 42 ASP HA H 4.45 0.02 1 415 . 42 ASP CB C 40.6 0.5 1 416 . 42 ASP HB2 H 3.04 0.02 1 417 . 42 ASP HB3 H 2.60 0.02 1 418 . 43 ILE N N 120.8 0.5 1 419 . 43 ILE H H 7.91 0.02 1 420 . 43 ILE CA C 65.1 0.5 1 421 . 43 ILE HA H 3.54 0.02 1 422 . 43 ILE CB C 37.4 0.5 1 423 . 43 ILE HB H 1.99 0.02 1 424 . 43 ILE CG1 C 29.1 0.5 1 425 . 43 ILE HG12 H 1.79 0.02 1 426 . 43 ILE HG13 H 0.98 0.02 1 427 . 43 ILE CD1 C 13.7 0.5 1 428 . 43 ILE HD1 H 0.83 0.02 1 429 . 43 ILE CG2 C 18.1 0.5 1 430 . 43 ILE HG2 H 0.87 0.02 1 431 . 44 GLU N N 119.2 0.5 1 432 . 44 GLU H H 8.00 0.02 1 433 . 44 GLU CA C 60.0 0.5 1 434 . 44 GLU HA H 3.86 0.02 1 435 . 44 GLU CB C 29.2 0.5 1 436 . 44 GLU HB2 H 2.12 0.02 1 437 . 44 GLU HB3 H 2.12 0.02 1 438 . 44 GLU CG C 36.8 0.5 1 439 . 44 GLU HG2 H 2.50 0.02 2 440 . 44 GLU HG3 H 2.25 0.02 2 441 . 45 GLU N N 119.1 0.5 1 442 . 45 GLU H H 7.77 0.02 1 443 . 45 GLU CA C 59.2 0.5 1 444 . 45 GLU HA H 4.05 0.02 1 445 . 45 GLU CB C 29.4 0.5 1 446 . 45 GLU HB2 H 2.16 0.02 1 447 . 45 GLU HB3 H 2.16 0.02 1 448 . 45 GLU CG C 36.0 0.5 1 449 . 45 GLU HG2 H 2.42 0.02 2 450 . 45 GLU HG3 H 2.40 0.02 2 451 . 46 LEU N N 120.8 0.5 1 452 . 46 LEU H H 7.83 0.02 1 453 . 46 LEU CA C 58.0 0.5 1 454 . 46 LEU HA H 4.10 0.02 1 455 . 46 LEU CB C 41.9 0.5 1 456 . 46 LEU HB3 H 1.89 0.02 1 457 . 46 LEU HB2 H 1.50 0.02 1 458 . 46 LEU CG C 27.0 0.5 1 459 . 46 LEU HG H 1.79 0.02 1 460 . 46 LEU CD2 C 23.5 0.5 1 461 . 46 LEU HD2 H 0.86 0.02 1 462 . 46 LEU CD1 C 25.6 0.5 1 463 . 46 LEU HD1 H 0.72 0.02 1 464 . 47 MET N N 117.7 0.5 1 465 . 47 MET H H 7.91 0.02 1 466 . 47 MET CA C 57.5 0.5 1 467 . 47 MET HA H 4.14 0.02 1 468 . 47 MET CB C 31.2 0.5 1 469 . 47 MET HB2 H 2.21 0.02 2 470 . 47 MET HB3 H 1.85 0.02 2 471 . 47 MET CG C 32.3 0.5 1 472 . 47 MET HG2 H 2.56 0.02 2 473 . 47 MET HG3 H 2.40 0.02 2 474 . 47 MET CE C 17.4 0.5 1 475 . 47 MET HE H 1.93 0.02 1 476 . 48 LYS N N 118.0 0.5 1 477 . 48 LYS H H 7.84 0.02 1 478 . 48 LYS CA C 59.2 0.5 1 479 . 48 LYS HA H 4.04 0.02 1 480 . 48 LYS CB C 32.3 0.5 1 481 . 48 LYS HB2 H 1.93 0.02 1 482 . 48 LYS HB3 H 1.93 0.02 1 483 . 48 LYS CG C 25.2 0.5 1 484 . 48 LYS HG2 H 1.64 0.02 2 485 . 48 LYS HG3 H 1.49 0.02 2 486 . 48 LYS CD C 29.4 0.5 1 487 . 48 LYS HD2 H 1.71 0.02 1 488 . 48 LYS HD3 H 1.71 0.02 1 489 . 48 LYS CE C 42.2 0.5 1 490 . 48 LYS HE2 H 2.98 0.02 1 491 . 48 LYS HE3 H 2.98 0.02 1 492 . 49 ASP N N 117.3 0.5 1 493 . 49 ASP H H 8.10 0.02 1 494 . 49 ASP CA C 56.5 0.5 1 495 . 49 ASP HA H 4.49 0.02 1 496 . 49 ASP CB C 41.2 0.5 1 497 . 49 ASP HB2 H 2.88 0.02 2 498 . 49 ASP HB3 H 2.80 0.02 2 499 . 50 GLY N N 105.2 0.5 1 500 . 50 GLY H H 7.76 0.02 1 501 . 50 GLY CA C 45.4 0.5 1 502 . 50 GLY HA2 H 4.13 0.02 2 503 . 50 GLY HA3 H 3.75 0.02 2 504 . 51 ASP N N 120.0 0.5 1 505 . 51 ASP H H 8.02 0.02 1 506 . 51 ASP CA C 53.2 0.5 1 507 . 51 ASP HA H 4.63 0.02 1 508 . 51 ASP CB C 39.4 0.5 1 509 . 51 ASP HB2 H 2.95 0.02 2 510 . 51 ASP HB3 H 2.47 0.02 2 511 . 52 LYS N N 126.6 0.5 1 512 . 52 LYS H H 7.93 0.02 1 513 . 52 LYS CA C 57.9 0.5 1 514 . 52 LYS HA H 4.21 0.02 1 515 . 52 LYS CB C 32.9 0.5 1 516 . 52 LYS HB2 H 2.00 0.02 1 517 . 52 LYS HB3 H 2.00 0.02 1 518 . 52 LYS CG C 24.8 0.5 1 519 . 52 LYS HG2 H 1.72 0.02 2 520 . 52 LYS HG3 H 1.56 0.02 2 521 . 52 LYS CD C 28.6 0.5 1 522 . 52 LYS HD2 H 1.78 0.02 1 523 . 52 LYS HD3 H 1.78 0.02 1 524 . 52 LYS CE C 42.3 0.5 1 525 . 52 LYS HE2 H 3.12 0.02 1 526 . 52 LYS HE3 H 3.12 0.02 1 527 . 53 ASN N N 113.7 0.5 1 528 . 53 ASN H H 8.12 0.02 1 529 . 53 ASN CA C 51.6 0.5 1 530 . 53 ASN HA H 4.86 0.02 1 531 . 53 ASN CB C 37.3 0.5 1 532 . 53 ASN HB2 H 3.32 0.02 1 533 . 53 ASN HB3 H 2.86 0.02 1 534 . 53 ASN ND2 N 112.6 0.5 1 535 . 53 ASN HD21 H 7.92 0.02 2 536 . 53 ASN HD22 H 6.61 0.02 2 537 . 54 ASN N N 115.6 0.5 1 538 . 54 ASN H H 7.80 0.02 1 539 . 54 ASN CA C 55.2 0.5 1 540 . 54 ASN HA H 4.47 0.02 1 541 . 54 ASN CB C 37.7 0.5 1 542 . 54 ASN HB2 H 3.06 0.02 1 543 . 54 ASN HB3 H 2.68 0.02 1 544 . 54 ASN ND2 N 112.0 0.5 1 545 . 54 ASN HD21 H 7.45 0.02 2 546 . 54 ASN HD22 H 6.71 0.02 2 547 . 55 ASP N N 117.9 0.5 1 548 . 55 ASP H H 8.54 0.02 1 549 . 55 ASP CA C 53.0 0.5 1 550 . 55 ASP HA H 4.73 0.02 1 551 . 55 ASP CB C 40.7 0.5 1 552 . 55 ASP HB2 H 2.99 0.02 1 553 . 55 ASP HB3 H 2.42 0.02 1 554 . 56 GLY N N 113.1 0.5 1 555 . 56 GLY H H 10.41 0.02 1 556 . 56 GLY CA C 45.8 0.5 1 557 . 56 GLY HA2 H 4.05 0.02 2 558 . 56 GLY HA3 H 3.53 0.02 2 559 . 57 ARG N N 115.8 0.5 1 560 . 57 ARG H H 7.79 0.02 1 561 . 57 ARG CA C 53.8 0.5 1 562 . 57 ARG HA H 4.83 0.02 1 563 . 57 ARG CB C 34.2 0.5 1 564 . 57 ARG HB3 H 1.62 0.02 1 565 . 57 ARG HB2 H 1.52 0.02 1 566 . 57 ARG CG C 25.7 0.5 1 567 . 57 ARG HG2 H 1.31 0.02 2 568 . 57 ARG HG3 H 1.25 0.02 2 569 . 57 ARG CD C 43.2 0.5 1 570 . 57 ARG HD2 H 2.55 0.02 2 571 . 57 ARG HD3 H 2.26 0.02 2 572 . 58 ILE N N 125.9 0.5 1 573 . 58 ILE H H 9.24 0.02 1 574 . 58 ILE CA C 58.9 0.5 1 575 . 58 ILE HA H 5.26 0.02 1 576 . 58 ILE CB C 38.8 0.5 1 577 . 58 ILE HB H 2.17 0.02 1 578 . 58 ILE CG1 C 27.5 0.5 1 579 . 58 ILE HG12 H 1.39 0.02 1 580 . 58 ILE HG13 H 1.11 0.02 1 581 . 58 ILE CD1 C 11.8 0.5 1 582 . 58 ILE HD1 H 0.67 0.02 1 583 . 58 ILE CG2 C 18.1 0.5 1 584 . 58 ILE HG2 H 1.27 0.02 1 585 . 59 ASP N N 128.4 0.5 1 586 . 59 ASP H H 9.20 0.02 1 587 . 59 ASP CA C 52.4 0.5 1 588 . 59 ASP HA H 5.30 0.02 1 589 . 59 ASP CB C 42.0 0.5 1 590 . 59 ASP HB2 H 3.29 0.02 1 591 . 59 ASP HB3 H 2.86 0.02 1 592 . 60 TYR N N 118.7 0.5 1 593 . 60 TYR H H 8.54 0.02 1 594 . 60 TYR CA C 62.0 0.5 1 595 . 60 TYR HA H 3.48 0.02 1 596 . 60 TYR CB C 38.2 0.5 1 597 . 60 TYR HB3 H 2.49 0.02 1 598 . 60 TYR HB2 H 2.18 0.02 1 599 . 60 TYR HD1 H 6.34 0.02 1 600 . 60 TYR HE1 H 6.60 0.02 1 601 . 60 TYR HE2 H 6.60 0.02 1 602 . 60 TYR HD2 H 6.34 0.02 1 603 . 61 ASP N N 117.4 0.5 1 604 . 61 ASP H H 7.78 0.02 1 605 . 61 ASP CA C 57.9 0.5 1 606 . 61 ASP HA H 4.20 0.02 1 607 . 61 ASP CB C 40.6 0.5 1 608 . 61 ASP HB2 H 2.75 0.02 1 609 . 61 ASP HB3 H 2.62 0.02 1 610 . 62 GLU N N 121.3 0.5 1 611 . 62 GLU H H 8.84 0.02 1 612 . 62 GLU CA C 58.9 0.5 1 613 . 62 GLU HA H 4.11 0.02 1 614 . 62 GLU CB C 30.1 0.5 1 615 . 62 GLU HB2 H 2.63 0.02 1 616 . 62 GLU HB3 H 2.33 0.02 1 617 . 62 GLU CG C 37.3 0.5 1 618 . 62 GLU HG2 H 3.06 0.02 1 619 . 62 GLU HG3 H 3.06 0.02 1 620 . 63 PHE N N 123.7 0.5 1 621 . 63 PHE H H 9.17 0.02 1 622 . 63 PHE CA C 61.3 0.5 1 623 . 63 PHE HA H 4.24 0.02 1 624 . 63 PHE CB C 39.8 0.5 1 625 . 63 PHE HB3 H 3.47 0.02 1 626 . 63 PHE HB2 H 3.32 0.02 1 627 . 63 PHE HD1 H 7.09 0.02 1 628 . 63 PHE HE1 H 7.49 0.02 1 629 . 63 PHE HZ H 7.33 0.02 1 630 . 63 PHE HE2 H 7.49 0.02 1 631 . 63 PHE HD2 H 7.09 0.02 1 632 . 64 LEU N N 119.0 0.5 1 633 . 64 LEU H H 8.35 0.02 1 634 . 64 LEU CA C 58.2 0.5 1 635 . 64 LEU HA H 3.64 0.02 1 636 . 64 LEU CB C 41.7 0.5 1 637 . 64 LEU HB3 H 1.74 0.02 1 638 . 64 LEU HB2 H 1.32 0.02 1 639 . 64 LEU CG C 26.5 0.5 1 640 . 64 LEU HG H 1.35 0.02 1 641 . 64 LEU CD2 C 23.4 0.5 1 642 . 64 LEU HD2 H 0.78 0.02 1 643 . 64 LEU CD1 C 25.3 0.5 1 644 . 64 LEU HD1 H 0.69 0.02 1 645 . 65 GLU N N 116.6 0.5 1 646 . 65 GLU H H 7.44 0.02 1 647 . 65 GLU CA C 59.1 0.5 1 648 . 65 GLU HA H 3.98 0.02 1 649 . 65 GLU CB C 29.7 0.5 1 650 . 65 GLU HB2 H 2.10 0.02 1 651 . 65 GLU HB3 H 2.10 0.02 1 652 . 65 GLU CG C 36.4 0.5 1 653 . 65 GLU HG2 H 2.34 0.02 1 654 . 65 GLU HG3 H 2.34 0.02 1 655 . 66 PHE N N 120.5 0.5 1 656 . 66 PHE H H 8.30 0.02 1 657 . 66 PHE CA C 60.8 0.5 1 658 . 66 PHE HA H 4.24 0.02 1 659 . 66 PHE CB C 39.9 0.5 1 660 . 66 PHE HB2 H 3.24 0.02 1 661 . 66 PHE HB3 H 3.05 0.02 1 662 . 66 PHE HD1 H 6.88 0.02 1 663 . 66 PHE HE1 H 7.01 0.02 1 664 . 66 PHE HE2 H 7.01 0.02 1 665 . 66 PHE HD2 H 6.88 0.02 1 666 . 67 MET N N 115.3 0.5 1 667 . 67 MET H H 8.25 0.02 1 668 . 67 MET CA C 54.9 0.5 1 669 . 67 MET HA H 4.21 0.02 1 670 . 67 MET CB C 30.7 0.5 1 671 . 67 MET HB2 H 1.72 0.02 2 672 . 67 MET HB3 H 1.69 0.02 2 673 . 67 MET CG C 31.6 0.5 1 674 . 67 MET HG2 H 1.93 0.02 2 675 . 67 MET HG3 H 1.47 0.02 2 676 . 67 MET CE C 16.0 0.5 1 677 . 67 MET HE H 1.76 0.02 1 678 . 68 LYS N N 119.5 0.5 1 679 . 68 LYS H H 7.59 0.02 1 680 . 68 LYS CA C 58.7 0.5 1 681 . 68 LYS HA H 4.05 0.02 1 682 . 68 LYS CB C 32.3 0.5 1 683 . 68 LYS HB2 H 1.85 0.02 1 684 . 68 LYS HB3 H 1.85 0.02 1 685 . 68 LYS CG C 25.2 0.5 1 686 . 68 LYS HG2 H 1.64 0.02 2 687 . 68 LYS HG3 H 1.44 0.02 2 688 . 68 LYS CD C 29.4 0.5 1 689 . 68 LYS HD2 H 1.66 0.02 1 690 . 68 LYS HD3 H 1.66 0.02 1 691 . 68 LYS CE C 42.1 0.5 1 692 . 68 LYS HE2 H 2.92 0.02 1 693 . 68 LYS HE3 H 2.92 0.02 1 694 . 69 GLY N N 106.5 0.5 1 695 . 69 GLY H H 7.70 0.02 1 696 . 69 GLY CA C 45.1 0.5 1 697 . 69 GLY HA2 H 4.07 0.02 2 698 . 69 GLY HA3 H 3.75 0.02 2 699 . 70 VAL N N 119.6 0.5 1 700 . 70 VAL H H 7.33 0.02 1 701 . 70 VAL CA C 62.1 0.5 1 702 . 70 VAL HA H 4.01 0.02 1 703 . 70 VAL CB C 32.6 0.5 1 704 . 70 VAL HB H 2.02 0.02 1 705 . 70 VAL CG1 C 21.3 0.5 1 706 . 70 VAL HG1 H 0.81 0.02 1 707 . 70 VAL CG2 C 21.1 0.5 1 708 . 70 VAL HG2 H 0.78 0.02 1 709 . 71 GLU N N 129.7 0.5 1 710 . 71 GLU H H 7.88 0.02 1 711 . 71 GLU CA C 58.1 0.5 1 712 . 71 GLU HA H 4.08 0.02 1 713 . 71 GLU CB C 31.2 0.5 1 714 . 71 GLU HB3 H 2.00 0.02 1 715 . 71 GLU HB2 H 1.87 0.02 1 716 . 71 GLU CG C 36.7 0.5 1 717 . 71 GLU HG2 H 2.19 0.02 1 718 . 71 GLU HG3 H 2.19 0.02 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Coniditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'EMD 57033' _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 EMD H6 H 4.11 0.02 1 2 . 1 EMD H71 H 1.24 0.02 1 3 . 1 EMD H72 H 1.24 0.02 1 4 . 1 EMD H73 H 1.24 0.02 1 5 . 1 EMD H9 H 7.60 0.02 1 6 . 1 EMD H12 H 6.64 0.02 1 7 . 1 EMD H13 H 7.24 0.02 1 8 . 1 EMD H171 H 2.96 0.02 2 9 . 1 EMD H172 H 2.96 0.02 2 10 . 1 EMD H20 H 6.94 0.02 1 11 . 1 EMD H23 H 6.86 0.02 1 12 . 1 EMD H24 H 6.95 0.02 1 13 . 1 EMD H251 H 3.69 0.02 1 14 . 1 EMD H252 H 3.69 0.02 1 15 . 1 EMD H253 H 3.69 0.02 1 16 . 1 EMD H261 H 3.79 0.02 1 17 . 1 EMD H262 H 3.79 0.02 1 18 . 1 EMD H263 H 3.79 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Coniditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'C domain of cardiac troponin C' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LYS H 2 LYS HA 7.2 . . 0.1 2 3JHNHA 3 SER H 3 SER HA 6.1 . . 0.1 3 3JHNHA 4 GLU H 4 GLU HA 3.5 . . 0.1 4 3JHNHA 5 GLU H 5 GLU HA 4.4 . . 0.1 5 3JHNHA 6 GLU H 6 GLU HA 5.4 . . 0.1 6 3JHNHA 8 SER H 8 SER HA 4.1 . . 0.1 7 3JHNHA 9 ASP H 9 ASP HA 4.6 . . 0.1 8 3JHNHA 10 LEU H 10 LEU HA 4.5 . . 0.1 9 3JHNHA 11 PHE H 11 PHE HA 3.2 . . 0.1 10 3JHNHA 12 ARG H 12 ARG HA 4.1 . . 0.1 11 3JHNHA 13 MET H 13 MET HA 4.5 . . 0.1 12 3JHNHA 14 PHE H 14 PHE HA 7.2 . . 0.1 13 3JHNHA 16 LYS H 16 LYS HA 3.6 . . 0.1 14 3JHNHA 17 ASN H 17 ASN HA 9.4 . . 0.1 15 3JHNHA 19 ASP H 19 ASP HA 9.4 . . 0.1 16 3JHNHA 21 TYR H 21 TYR HA 9.3 . . 0.1 17 3JHNHA 23 ASP H 23 ASP HA 9.5 . . 0.1 18 3JHNHA 25 GLU H 25 GLU HA 5.6 . . 0.1 19 3JHNHA 27 LEU H 27 LEU HA 4.2 . . 0.1 20 3JHNHA 29 ILE H 29 ILE HA 4.8 . . 0.1 21 3JHNHA 30 MET H 30 MET HA 4.1 . . 0.1 22 3JHNHA 32 GLN H 32 GLN HA 5.5 . . 0.1 23 3JHNHA 33 ALA H 33 ALA HA 5.1 . . 0.1 24 3JHNHA 34 THR H 34 THR HA 7.9 . . 0.1 25 3JHNHA 37 THR H 37 THR HA 7.7 . . 0.1 26 3JHNHA 38 ILE H 38 ILE HA 8.6 . . 0.1 27 3JHNHA 39 THR H 39 THR HA 8.1 . . 0.1 28 3JHNHA 40 GLU H 40 GLU HA 3.0 . . 0.1 29 3JHNHA 42 ASP H 42 ASP HA 5.4 . . 0.1 30 3JHNHA 43 ILE H 43 ILE HA 5.1 . . 0.1 31 3JHNHA 44 GLU H 44 GLU HA 4.0 . . 0.1 32 3JHNHA 45 GLU H 45 GLU HA 5.1 . . 0.1 33 3JHNHA 46 LEU H 46 LEU HA 4.5 . . 0.1 34 3JHNHA 49 ASP H 49 ASP HA 5.1 . . 0.1 35 3JHNHA 52 LYS H 52 LYS HA 5.0 . . 0.1 36 3JHNHA 53 ASN H 53 ASN HA 9.3 . . 0.1 37 3JHNHA 55 ASP H 55 ASP HA 9.6 . . 0.1 38 3JHNHA 58 ILE H 58 ILE HA 9.3 . . 0.1 39 3JHNHA 59 ASP H 59 ASP HA 9.5 . . 0.1 40 3JHNHA 62 GLU H 62 GLU HA 4.5 . . 0.1 41 3JHNHA 63 PHE H 63 PHE HA 3.4 . . 0.1 42 3JHNHA 64 LEU H 64 LEU HA 3.7 . . 0.1 43 3JHNHA 65 GLU H 65 GLU HA 5.3 . . 0.1 44 3JHNHA 66 PHE H 66 PHE HA 4.5 . . 0.1 45 3JHNHA 67 MET H 67 MET HA 5.2 . . 0.1 46 3JHNHA 68 LYS H 68 LYS HA 5.0 . . 0.1 47 3JHNHA 70 VAL H 70 VAL HA 8.5 . . 0.1 48 3JHNHA 71 GLU H 71 GLU HA 7.0 . . 0.1 stop_ save_