data_17848 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments of reduced horse heart cytochrome c ; _BMRB_accession_number 17848 _BMRB_flat_file_name bmr17848.str _Entry_type original _Submission_date 2011-08-09 _Accession_date 2011-08-09 _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 Volkov Alexander N. . 2 'Van de Water' Karen . . 3 Vanwetswinkel Sophie . . 4 'van Nuland' Nico 'A. J.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 226 "13C chemical shifts" 302 "15N chemical shifts" 210 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17845 yCc 17846 yCc 17847 hCc 5827 'backbone assignments for H26N/H33N mutant' 5829 'backbone amide assignments for the wt protein' stop_ _Original_release_date 2012-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Redox-dependent conformational changes in eukaryotic cytochromes revealed by paramagnetic NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22318343 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volkov Alexander N. . 2 Vanwetswinkel Sophie . . 3 'Van de Water' Karen . . 4 'van Nuland' Nico 'A. J.' . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 52 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 245 _Page_last 256 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hCc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hCc $hCc HEC $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hCc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hCc _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 VAL 12 12 GLN 13 13 LYS 14 14 CYS 15 15 ALA 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 PHE 47 47 THR 48 48 TYR 49 49 THR 50 50 ASP 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 THR 59 59 TRP 60 60 LYS 61 61 GLU 62 62 GLU 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 ALA 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 THR 90 90 GLU 91 91 ARG 92 92 GLU 93 93 ASP 94 94 LEU 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1058 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1107 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1108 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1109 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1110 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1111 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1112 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1113 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1114 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1116 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1170 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 1171 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1404 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 16759 cytochrome_c 100.00 104 100.00 100.00 4.24e-68 BMRB 17120 cytc 100.00 105 99.04 100.00 6.69e-68 BMRB 17340 cytc 100.00 104 100.00 100.00 4.24e-68 BMRB 1736 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1783 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 17847 hCc 100.00 104 100.00 100.00 4.24e-68 BMRB 1785 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1787 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 1789 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 216 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 220 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 224 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 2366 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 2367 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 2368 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 243 "cytochrome c" 100.00 104 100.00 100.00 4.24e-68 BMRB 244 "cytochrome c" 100.00 104 100.00 100.00 4.24e-68 BMRB 25640 entity_1 100.00 105 99.04 99.04 8.50e-67 BMRB 274 "cytochrome c" 100.00 104 100.00 100.00 4.24e-68 BMRB 285 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 286 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 316 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 317 "cytochrome c" 99.04 104 100.00 100.00 2.13e-67 BMRB 336 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 4189 "cytochrome c" 100.00 104 100.00 100.00 4.24e-68 BMRB 436 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 437 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 438 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 BMRB 439 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65 PDB 1AKK "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 4.24e-68 PDB 1CRC "Cytochrome C At Low Ionic Strength" 100.00 105 100.00 100.00 4.37e-68 PDB 1FI7 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 100.00 104 100.00 100.00 4.24e-68 PDB 1FI9 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 100.00 104 100.00 100.00 4.24e-68 PDB 1GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 99.04 104 100.00 100.00 2.13e-67 PDB 1HRC "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" 100.00 105 100.00 100.00 4.37e-68 PDB 1I5T "Solution Structure Of Cyanoferricytochrome C" 100.00 104 100.00 100.00 4.24e-68 PDB 1LC1 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" 100.00 104 100.00 100.00 4.24e-68 PDB 1LC2 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" 100.00 104 100.00 100.00 4.24e-68 PDB 1M60 "Solution Structure Of Zinc-Substituted Cytochrome C" 100.00 104 100.00 100.00 4.24e-68 PDB 1OCD "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 4.24e-68 PDB 1U75 "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" 100.00 104 100.00 100.00 4.24e-68 PDB 1WEJ "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" 100.00 105 100.00 100.00 4.37e-68 PDB 2B4Z "Crystal Structure Of Cytochrome C From Bovine Heart At 1.5 A Resolution." 100.00 104 97.12 98.08 8.23e-66 PDB 2FRC "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 4.24e-68 PDB 2GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" 100.00 104 100.00 100.00 4.24e-68 PDB 2PCB "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" 100.00 104 100.00 100.00 4.24e-68 PDB 2YBB "Fitted Model For Bovine Mitochondrial Supercomplex I1iii2iv1 By Single Particle Cryo-Em (Emd-1876)" 100.00 104 97.12 98.08 8.23e-66 PDB 3J2T "An Improved Model Of The Human Apoptosome" 100.00 104 97.12 98.08 8.23e-66 PDB 3NBS "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" 100.00 104 100.00 100.00 4.24e-68 PDB 3NBT "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" 100.00 104 100.00 100.00 4.24e-68 PDB 3O1Y "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 100.00 105 100.00 100.00 4.37e-68 PDB 3O20 "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 100.00 105 100.00 100.00 4.37e-68 PDB 3WC8 "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" 100.00 104 100.00 100.00 4.24e-68 PDB 3WUI "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" 100.00 104 100.00 100.00 4.24e-68 PDB 4NFG "K13r Mutant Of Horse Cytochrome C And Yeast Cytochrome C Peroxidase Complex" 100.00 104 97.12 100.00 3.92e-66 PDB 4RSZ "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" 100.00 104 100.00 100.00 4.24e-68 GB AAB33495 "apocytochrome c [horses, heart, Peptide, 104 aa]" 100.00 104 98.08 98.08 4.42e-66 GB AAI05398 "Cytochrome c, somatic [Bos taurus]" 100.00 105 97.12 98.08 6.75e-66 GB AAX77008 "cytochrome c-like protein [Sus scrofa]" 100.00 105 97.12 98.08 6.75e-66 GB ABA06541 "mitochondrial cytochrome c [Bubalus bubalis]" 100.00 104 97.12 98.08 8.23e-66 GB AEB61027 "cytochrome c-like protein, partial [Equus caballus]" 100.00 127 100.00 100.00 1.25e-68 PRF 610169A "cytochrome c" 100.00 104 100.00 100.00 4.24e-68 PRF 711086A "cytochrome c" 100.00 104 97.12 100.00 2.40e-67 REF NP_001039526 "cytochrome c [Bos taurus]" 100.00 105 97.12 98.08 6.75e-66 REF NP_001123442 "cytochrome c [Sus scrofa]" 100.00 105 97.12 98.08 6.75e-66 REF NP_001157486 "cytochrome c [Equus caballus]" 100.00 105 99.04 100.00 6.69e-68 REF XP_004007999 "PREDICTED: cytochrome c [Ovis aries]" 100.00 105 97.12 98.08 6.75e-66 REF XP_004418964 "PREDICTED: cytochrome c-like [Ceratotherium simum simum]" 100.00 105 98.08 99.04 2.53e-67 SP P00004 "RecName: Full=Cytochrome c" 100.00 105 100.00 100.00 3.36e-68 SP P62894 "RecName: Full=Cytochrome c" 100.00 105 97.12 98.08 6.75e-66 SP P62895 "RecName: Full=Cytochrome c" 100.00 105 97.12 98.08 6.75e-66 SP P62896 "RecName: Full=Cytochrome c" 100.00 105 97.12 98.08 6.75e-66 SP P68096 "RecName: Full=Cytochrome c" 100.00 105 99.04 100.00 6.69e-68 TPG DAA30512 "TPA: cytochrome c [Bos taurus]" 100.00 105 97.12 98.08 6.75e-66 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 11 17:40:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 $hCc horse 9796 Eukaryota Metazoa Equus caballus 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 $hCc 'recombinant technology' . Escherichia coli . pUCcc 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 $hCc 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hCc 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 115 . mM pH 6.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 15 . mM pH 6.0 . pH pressure 1 . atm temperature 303 . 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 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_hCc_red_high_salt _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 hCc _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 GLY C C 168.28 0.4 1 2 1 1 GLY CA C 43.05 0.4 1 3 2 2 ASP H H 9.63 0.04 1 4 2 2 ASP C C 175.96 0.4 1 5 2 2 ASP CA C 53.08 0.4 1 6 2 2 ASP CB C 42.99 0.4 1 7 2 2 ASP N N 125.19 0.6 1 8 3 3 VAL H H 8.65 0.04 1 9 3 3 VAL C C 177.53 0.4 1 10 3 3 VAL CA C 66.41 0.4 1 11 3 3 VAL CB C 32.37 0.4 1 12 3 3 VAL N N 124.04 0.6 1 13 4 4 GLU H H 8.17 0.04 1 14 4 4 GLU C C 180.30 0.4 1 15 4 4 GLU CA C 59.29 0.4 1 16 4 4 GLU CB C 28.88 0.4 1 17 4 4 GLU N N 120.42 0.6 1 18 5 5 LYS H H 8.11 0.04 1 19 5 5 LYS C C 180.62 0.4 1 20 5 5 LYS CA C 59.79 0.4 1 21 5 5 LYS CB C 32.81 0.4 1 22 5 5 LYS N N 121.00 0.6 1 23 6 6 GLY H H 8.78 0.04 1 24 6 6 GLY C C 174.39 0.4 1 25 6 6 GLY CA C 46.98 0.4 1 26 6 6 GLY N N 107.36 0.6 1 27 7 7 LYS H H 8.10 0.04 1 28 7 7 LYS C C 177.66 0.4 1 29 7 7 LYS CA C 59.34 0.4 1 30 7 7 LYS CB C 32.30 0.4 1 31 7 7 LYS N N 124.10 0.6 1 32 8 8 LYS H H 7.01 0.04 1 33 8 8 LYS C C 179.53 0.4 1 34 8 8 LYS CA C 59.67 0.4 1 35 8 8 LYS CB C 32.13 0.4 1 36 8 8 LYS N N 116.88 0.6 1 37 9 9 ILE H H 7.73 0.04 1 38 9 9 ILE C C 177.41 0.4 1 39 9 9 ILE CA C 65.12 0.4 1 40 9 9 ILE CB C 37.99 0.4 1 41 9 9 ILE N N 119.31 0.6 1 42 10 10 PHE H H 8.68 0.04 1 43 10 10 PHE C C 178.84 0.4 1 44 10 10 PHE CA C 62.79 0.4 1 45 10 10 PHE CB C 39.84 0.4 1 46 10 10 PHE N N 121.40 0.6 1 47 11 11 VAL H H 8.79 0.04 1 48 11 11 VAL C C 177.79 0.4 1 49 11 11 VAL CA C 66.53 0.4 1 50 11 11 VAL CB C 31.93 0.4 1 51 11 11 VAL N N 120.66 0.6 1 52 12 12 GLN H H 7.96 0.04 1 53 12 12 GLN HE21 H 6.89 0.04 2 54 12 12 GLN HE22 H 7.50 0.04 2 55 12 12 GLN C C 178.48 0.4 1 56 12 12 GLN CA C 58.84 0.4 1 57 12 12 GLN CB C 30.00 0.4 1 58 12 12 GLN CG C 34.39 0.4 1 59 12 12 GLN CD C 180.16 0.4 1 60 12 12 GLN N N 117.62 0.6 1 61 12 12 GLN NE2 N 111.20 0.6 1 62 13 13 LYS H H 8.96 0.04 1 63 13 13 LYS C C 177.46 0.4 1 64 13 13 LYS CA C 57.67 0.4 1 65 13 13 LYS CB C 35.89 0.4 1 66 13 13 LYS N N 113.61 0.6 1 67 14 14 CYS H H 8.37 0.04 1 68 14 14 CYS C C 177.22 0.4 1 69 14 14 CYS CA C 54.64 0.4 1 70 14 14 CYS CB C 37.18 0.4 1 71 14 14 CYS N N 115.90 0.6 1 72 15 15 ALA H H 7.40 0.04 1 73 15 15 ALA C C 177.29 0.4 1 74 15 15 ALA CA C 53.84 0.4 1 75 15 15 ALA CB C 19.16 0.4 1 76 15 15 ALA N N 121.70 0.6 1 77 16 16 GLN H H 8.82 0.04 1 78 16 16 GLN HE21 H 7.09 0.04 2 79 16 16 GLN HE22 H 7.66 0.04 2 80 16 16 GLN C C 176.70 0.4 1 81 16 16 GLN CA C 58.15 0.4 1 82 16 16 GLN CB C 28.34 0.4 1 83 16 16 GLN CG C 33.54 0.4 1 84 16 16 GLN CD C 180.31 0.4 1 85 16 16 GLN N N 115.45 0.6 1 86 16 16 GLN NE2 N 111.87 0.6 1 87 17 17 CYS H H 7.00 0.04 1 88 17 17 CYS C C 171.50 0.4 1 89 17 17 CYS CA C 54.44 0.4 1 90 17 17 CYS CB C 38.53 0.4 1 91 17 17 CYS N N 113.68 0.6 1 92 18 18 HIS H H 6.40 0.04 1 93 18 18 HIS C C 173.80 0.4 1 94 18 18 HIS CA C 53.81 0.4 1 95 18 18 HIS CB C 32.17 0.4 1 96 18 18 HIS N N 114.09 0.6 1 97 19 19 THR H H 7.80 0.04 1 98 19 19 THR C C 174.45 0.4 1 99 19 19 THR CA C 58.97 0.4 1 100 19 19 THR CB C 71.47 0.4 1 101 19 19 THR N N 109.54 0.6 1 102 20 20 VAL H H 7.75 0.04 1 103 20 20 VAL CA C 61.09 0.4 1 104 20 20 VAL CB C 33.85 0.4 1 105 20 20 VAL N N 110.15 0.6 1 106 21 21 GLU C C 177.82 0.4 1 107 21 21 GLU CA C 56.87 0.4 1 108 21 21 GLU CB C 30.00 0.4 1 109 22 22 LYS H H 8.80 0.04 1 110 22 22 LYS C C 177.64 0.4 1 111 22 22 LYS CA C 58.05 0.4 1 112 22 22 LYS CB C 31.49 0.4 1 113 22 22 LYS N N 126.22 0.6 1 114 23 23 GLY H H 9.16 0.04 1 115 23 23 GLY C C 174.80 0.4 1 116 23 23 GLY CA C 45.25 0.4 1 117 23 23 GLY N N 117.42 0.6 1 118 24 24 GLY H H 7.80 0.04 1 119 24 24 GLY C C 172.39 0.4 1 120 24 24 GLY CA C 44.46 0.4 1 121 24 24 GLY N N 107.37 0.6 1 122 25 25 LYS H H 8.25 0.04 1 123 25 25 LYS CA C 55.74 0.4 1 124 25 25 LYS CB C 33.23 0.4 1 125 25 25 LYS N N 118.58 0.6 1 126 26 26 HIS H H 8.45 0.04 1 127 26 26 HIS C C 175.61 0.4 1 128 26 26 HIS CA C 55.84 0.4 1 129 26 26 HIS CB C 30.99 0.4 1 130 26 26 HIS N N 121.48 0.6 1 131 27 27 LYS H H 7.74 0.04 1 132 27 27 LYS C C 175.97 0.4 1 133 27 27 LYS CA C 55.13 0.4 1 134 27 27 LYS CB C 31.16 0.4 1 135 27 27 LYS N N 125.99 0.6 1 136 28 28 THR H H 7.82 0.04 1 137 28 28 THR C C 174.01 0.4 1 138 28 28 THR CA C 67.52 0.4 1 139 28 28 THR CB C 69.88 0.4 1 140 28 28 THR N N 120.18 0.6 1 141 29 29 GLY H H 7.42 0.04 1 142 29 29 GLY CA C 41.27 0.4 1 143 29 29 GLY N N 102.59 0.6 1 144 30 30 PRO C C 176.59 0.4 1 145 30 30 PRO CA C 59.77 0.4 1 146 30 30 PRO CB C 30.45 0.4 1 147 31 31 ASN H H 10.64 0.04 1 148 31 31 ASN HD21 H 7.36 0.04 2 149 31 31 ASN HD22 H 8.03 0.04 2 150 31 31 ASN C C 176.21 0.4 1 151 31 31 ASN CA C 54.87 0.4 1 152 31 31 ASN CB C 40.40 0.4 1 153 31 31 ASN CG C 177.50 0.4 1 154 31 31 ASN N N 124.14 0.6 1 155 31 31 ASN ND2 N 114.74 0.6 1 156 32 32 LEU H H 7.86 0.04 1 157 32 32 LEU C C 175.35 0.4 1 158 32 32 LEU CA C 53.36 0.4 1 159 32 32 LEU CB C 43.36 0.4 1 160 32 32 LEU N N 121.02 0.6 1 161 33 33 HIS H H 7.49 0.04 1 162 33 33 HIS C C 177.09 0.4 1 163 33 33 HIS CA C 60.47 0.4 1 164 33 33 HIS CB C 28.18 0.4 1 165 33 33 HIS N N 119.37 0.6 1 166 34 34 GLY H H 8.87 0.04 1 167 34 34 GLY C C 174.28 0.4 1 168 34 34 GLY CA C 46.05 0.4 1 169 34 34 GLY N N 114.73 0.6 1 170 35 35 LEU H H 7.06 0.04 1 171 35 35 LEU C C 176.75 0.4 1 172 35 35 LEU CA C 58.02 0.4 1 173 35 35 LEU CB C 44.54 0.4 1 174 35 35 LEU N N 117.64 0.6 1 175 36 36 PHE H H 8.64 0.04 1 176 36 36 PHE C C 177.79 0.4 1 177 36 36 PHE CA C 60.31 0.4 1 178 36 36 PHE CB C 37.08 0.4 1 179 36 36 PHE N N 112.49 0.6 1 180 37 37 GLY H H 9.48 0.04 1 181 37 37 GLY C C 173.57 0.4 1 182 37 37 GLY CA C 44.98 0.4 1 183 37 37 GLY N N 112.18 0.6 1 184 38 38 ARG H H 8.35 0.04 1 185 38 38 ARG C C 175.08 0.4 1 186 38 38 ARG CA C 55.32 0.4 1 187 38 38 ARG CB C 33.38 0.4 1 188 38 38 ARG N N 124.36 0.6 1 189 39 39 LYS H H 8.09 0.04 1 190 39 39 LYS C C 177.05 0.4 1 191 39 39 LYS CA C 55.63 0.4 1 192 39 39 LYS CB C 33.86 0.4 1 193 39 39 LYS N N 121.77 0.6 1 194 40 40 THR H H 7.38 0.04 1 195 40 40 THR C C 177.48 0.4 1 196 40 40 THR CA C 62.29 0.4 1 197 40 40 THR CB C 67.42 0.4 1 198 40 40 THR N N 109.26 0.6 1 199 41 41 GLY H H 8.55 0.04 1 200 41 41 GLY C C 177.03 0.4 1 201 41 41 GLY CA C 47.75 0.4 1 202 41 41 GLY N N 113.20 0.6 1 203 42 42 GLN H H 8.49 0.04 1 204 42 42 GLN HE21 H 6.94 0.04 2 205 42 42 GLN HE22 H 7.46 0.04 2 206 42 42 GLN C C 177.03 0.4 1 207 42 42 GLN CA C 55.32 0.4 1 208 42 42 GLN CB C 30.87 0.4 1 209 42 42 GLN CG C 34.09 0.4 1 210 42 42 GLN CD C 180.67 0.4 1 211 42 42 GLN N N 114.23 0.6 1 212 42 42 GLN NE2 N 114.29 0.6 1 213 43 43 ALA H H 8.62 0.04 1 214 43 43 ALA CA C 51.95 0.4 1 215 43 43 ALA CB C 18.57 0.4 1 216 43 43 ALA N N 126.45 0.6 1 217 44 44 PRO C C 179.28 0.4 1 218 44 44 PRO CA C 63.44 0.4 1 219 44 44 PRO CB C 32.01 0.4 1 220 45 45 GLY H H 9.12 0.04 1 221 45 45 GLY C C 172.97 0.4 1 222 45 45 GLY CA C 45.98 0.4 1 223 45 45 GLY N N 112.10 0.6 1 224 46 46 PHE H H 7.17 0.04 1 225 46 46 PHE C C 173.94 0.4 1 226 46 46 PHE CA C 57.24 0.4 1 227 46 46 PHE CB C 40.33 0.4 1 228 46 46 PHE N N 120.32 0.6 1 229 47 47 THR H H 7.22 0.04 1 230 47 47 THR C C 172.33 0.4 1 231 47 47 THR CA C 61.49 0.4 1 232 47 47 THR CB C 67.86 0.4 1 233 47 47 THR N N 123.90 0.6 1 234 48 48 TYR H H 8.45 0.04 1 235 48 48 TYR C C 178.95 0.4 1 236 48 48 TYR CA C 58.83 0.4 1 237 48 48 TYR CB C 42.18 0.4 1 238 48 48 TYR N N 127.58 0.6 1 239 49 49 THR H H 10.27 0.04 1 240 49 49 THR C C 176.45 0.4 1 241 49 49 THR CA C 62.57 0.4 1 242 49 49 THR CB C 71.38 0.4 1 243 49 49 THR N N 113.04 0.6 1 244 50 50 ASP H H 8.78 0.04 1 245 50 50 ASP C C 177.82 0.4 1 246 50 50 ASP CA C 57.42 0.4 1 247 50 50 ASP CB C 39.73 0.4 1 248 50 50 ASP N N 121.77 0.6 1 249 51 51 ALA H H 7.79 0.04 1 250 51 51 ALA C C 179.55 0.4 1 251 51 51 ALA CA C 55.15 0.4 1 252 51 51 ALA CB C 18.27 0.4 1 253 51 51 ALA N N 120.39 0.6 1 254 52 52 ASN H H 8.41 0.04 1 255 52 52 ASN HD21 H 7.40 0.04 2 256 52 52 ASN HD22 H 8.76 0.04 2 257 52 52 ASN C C 178.38 0.4 1 258 52 52 ASN CA C 58.47 0.4 1 259 52 52 ASN CB C 39.72 0.4 1 260 52 52 ASN CG C 172.82 0.4 1 261 52 52 ASN N N 117.39 0.6 1 262 52 52 ASN ND2 N 107.24 0.6 1 263 53 53 LYS H H 8.07 0.04 1 264 53 53 LYS C C 179.09 0.4 1 265 53 53 LYS CA C 60.50 0.4 1 266 53 53 LYS CB C 32.49 0.4 1 267 53 53 LYS N N 119.18 0.6 1 268 54 54 ASN H H 8.69 0.04 1 269 54 54 ASN HD21 H 6.99 0.04 2 270 54 54 ASN HD22 H 7.41 0.04 2 271 54 54 ASN C C 176.39 0.4 1 272 54 54 ASN CA C 53.42 0.4 1 273 54 54 ASN CB C 38.36 0.4 1 274 54 54 ASN CG C 177.02 0.4 1 275 54 54 ASN N N 114.51 0.6 1 276 54 54 ASN ND2 N 111.57 0.6 1 277 55 55 LYS H H 7.48 0.04 1 278 55 55 LYS C C 178.46 0.4 1 279 55 55 LYS CA C 57.88 0.4 1 280 55 55 LYS CB C 30.94 0.4 1 281 55 55 LYS N N 122.41 0.6 1 282 56 56 GLY H H 7.13 0.04 1 283 56 56 GLY C C 174.48 0.4 1 284 56 56 GLY CA C 47.17 0.4 1 285 56 56 GLY N N 102.16 0.6 1 286 57 57 ILE H H 6.37 0.04 1 287 57 57 ILE C C 174.30 0.4 1 288 57 57 ILE CA C 58.07 0.4 1 289 57 57 ILE CB C 41.22 0.4 1 290 57 57 ILE N N 110.38 0.6 1 291 58 58 THR H H 8.10 0.04 1 292 58 58 THR C C 174.81 0.4 1 293 58 58 THR CA C 61.68 0.4 1 294 58 58 THR CB C 70.10 0.4 1 295 58 58 THR N N 115.06 0.6 1 296 59 59 TRP H H 8.99 0.04 1 297 59 59 TRP C C 173.83 0.4 1 298 59 59 TRP CA C 57.40 0.4 1 299 59 59 TRP CB C 29.95 0.4 1 300 59 59 TRP N N 129.68 0.6 1 301 60 60 LYS H H 8.19 0.04 1 302 60 60 LYS C C 174.99 0.4 1 303 60 60 LYS CA C 55.09 0.4 1 304 60 60 LYS CB C 34.09 0.4 1 305 60 60 LYS N N 119.99 0.6 1 306 61 61 GLU H H 10.66 0.04 1 307 61 61 GLU C C 178.11 0.4 1 308 61 61 GLU CA C 63.91 0.4 1 309 61 61 GLU CB C 28.87 0.4 1 310 61 61 GLU N N 122.98 0.6 1 311 62 62 GLU H H 9.69 0.04 1 312 62 62 GLU C C 179.76 0.4 1 313 62 62 GLU CA C 61.06 0.4 1 314 62 62 GLU CB C 29.81 0.4 1 315 62 62 GLU N N 114.56 0.6 1 316 63 63 THR H H 7.21 0.04 1 317 63 63 THR C C 177.74 0.4 1 318 63 63 THR CA C 63.12 0.4 1 319 63 63 THR CB C 69.02 0.4 1 320 63 63 THR N N 108.73 0.6 1 321 64 64 LEU H H 8.85 0.04 1 322 64 64 LEU C C 178.95 0.4 1 323 64 64 LEU CA C 58.68 0.4 1 324 64 64 LEU CB C 42.85 0.4 1 325 64 64 LEU N N 123.06 0.6 1 326 65 65 MET H H 8.52 0.04 1 327 65 65 MET C C 178.00 0.4 1 328 65 65 MET CA C 58.26 0.4 1 329 65 65 MET CB C 31.67 0.4 1 330 65 65 MET N N 118.34 0.6 1 331 66 66 GLU H H 6.74 0.04 1 332 66 66 GLU C C 179.13 0.4 1 333 66 66 GLU CA C 58.51 0.4 1 334 66 66 GLU CB C 30.07 0.4 1 335 66 66 GLU N N 117.43 0.6 1 336 67 67 TYR H H 8.22 0.04 1 337 67 67 TYR C C 176.53 0.4 1 338 67 67 TYR CA C 60.30 0.4 1 339 67 67 TYR CB C 40.47 0.4 1 340 67 67 TYR N N 120.33 0.6 1 341 68 68 LEU H H 8.29 0.04 1 342 68 68 LEU C C 177.05 0.4 1 343 68 68 LEU CA C 55.72 0.4 1 344 68 68 LEU CB C 41.57 0.4 1 345 68 68 LEU N N 109.88 0.6 1 346 69 69 GLU H H 6.90 0.04 1 347 69 69 GLU C C 176.29 0.4 1 348 69 69 GLU CA C 58.92 0.4 1 349 69 69 GLU CB C 29.90 0.4 1 350 69 69 GLU N N 119.29 0.6 1 351 70 70 ASN H H 6.21 0.04 1 352 70 70 ASN HD21 H 6.65 0.04 2 353 70 70 ASN HD22 H 7.71 0.04 2 354 70 70 ASN CA C 51.86 0.4 1 355 70 70 ASN CB C 37.35 0.4 1 356 70 70 ASN CG C 177.51 0.4 1 357 70 70 ASN N N 105.67 0.6 1 358 70 70 ASN ND2 N 111.52 0.6 1 359 71 71 PRO C C 176.84 0.4 1 360 71 71 PRO CA C 66.07 0.4 1 361 71 71 PRO CB C 30.39 0.4 1 362 72 72 LYS H H 7.67 0.04 1 363 72 72 LYS C C 177.33 0.4 1 364 72 72 LYS CA C 57.73 0.4 1 365 72 72 LYS CB C 31.76 0.4 1 366 72 72 LYS N N 113.65 0.6 1 367 73 73 LYS H H 6.97 0.04 1 368 73 73 LYS C C 177.25 0.4 1 369 73 73 LYS CA C 57.64 0.4 1 370 73 73 LYS CB C 33.26 0.4 1 371 73 73 LYS N N 118.74 0.6 1 372 74 74 TYR H H 7.32 0.04 1 373 74 74 TYR C C 175.96 0.4 1 374 74 74 TYR CA C 60.86 0.4 1 375 74 74 TYR CB C 39.83 0.4 1 376 74 74 TYR N N 119.05 0.6 1 377 75 75 ILE H H 8.30 0.04 1 378 75 75 ILE CA C 58.90 0.4 1 379 75 75 ILE CB C 37.60 0.4 1 380 75 75 ILE N N 114.09 0.6 1 381 76 76 PRO C C 178.78 0.4 1 382 76 76 PRO CA C 64.24 0.4 1 383 76 76 PRO CB C 31.18 0.4 1 384 77 77 GLY H H 8.63 0.04 1 385 77 77 GLY C C 175.55 0.4 1 386 77 77 GLY CA C 44.55 0.4 1 387 77 77 GLY N N 111.19 0.6 1 388 78 78 THR H H 8.12 0.04 1 389 78 78 THR C C 172.64 0.4 1 390 78 78 THR CA C 61.46 0.4 1 391 78 78 THR CB C 68.45 0.4 1 392 78 78 THR N N 114.95 0.6 1 393 79 79 LYS H H 7.93 0.04 1 394 79 79 LYS C C 175.63 0.4 1 395 79 79 LYS CA C 55.58 0.4 1 396 79 79 LYS CB C 32.93 0.4 1 397 79 79 LYS N N 123.27 0.6 1 398 80 80 MET H H 7.14 0.04 1 399 80 80 MET C C 171.66 0.4 1 400 80 80 MET CA C 56.01 0.4 1 401 80 80 MET CB C 27.17 0.4 1 402 80 80 MET N N 123.33 0.6 1 403 81 81 ILE H H 7.86 0.04 1 404 81 81 ILE C C 173.41 0.4 1 405 81 81 ILE CA C 59.59 0.4 1 406 81 81 ILE CB C 34.84 0.4 1 407 81 81 ILE N N 130.06 0.6 1 408 82 82 PHE H H 6.53 0.04 1 409 82 82 PHE C C 174.20 0.4 1 410 82 82 PHE CA C 57.37 0.4 1 411 82 82 PHE CB C 40.95 0.4 1 412 82 82 PHE N N 123.46 0.6 1 413 83 83 ALA H H 8.20 0.04 1 414 83 83 ALA CA C 54.61 0.4 1 415 83 83 ALA CB C 18.98 0.4 1 416 83 83 ALA N N 129.67 0.6 1 417 84 84 GLY CA C 43.00 0.4 1 418 85 85 ILE H H 8.45 0.04 1 419 85 85 ILE C C 175.44 0.4 1 420 85 85 ILE CA C 59.70 0.4 1 421 85 85 ILE CB C 39.71 0.4 1 422 85 85 ILE N N 121.48 0.6 1 423 86 86 LYS H H 8.62 0.04 1 424 86 86 LYS C C 178.74 0.4 1 425 86 86 LYS CA C 58.64 0.4 1 426 86 86 LYS CB C 32.64 0.4 1 427 86 86 LYS N N 127.54 0.6 1 428 87 87 LYS H H 8.41 0.04 1 429 87 87 LYS C C 177.59 0.4 1 430 87 87 LYS CA C 57.37 0.4 1 431 87 87 LYS CB C 33.05 0.4 1 432 87 87 LYS N N 120.28 0.6 1 433 88 88 LYS H H 9.02 0.04 1 434 88 88 LYS C C 178.37 0.4 1 435 88 88 LYS CA C 60.83 0.4 1 436 88 88 LYS CB C 32.86 0.4 1 437 88 88 LYS N N 129.31 0.6 1 438 89 89 THR H H 8.29 0.04 1 439 89 89 THR C C 176.24 0.4 1 440 89 89 THR CA C 65.29 0.4 1 441 89 89 THR CB C 68.10 0.4 1 442 89 89 THR N N 109.85 0.6 1 443 90 90 GLU H H 6.36 0.04 1 444 90 90 GLU C C 178.92 0.4 1 445 90 90 GLU CA C 58.91 0.4 1 446 90 90 GLU CB C 30.40 0.4 1 447 90 90 GLU N N 119.16 0.6 1 448 91 91 ARG H H 7.49 0.04 1 449 91 91 ARG C C 177.91 0.4 1 450 91 91 ARG CA C 61.83 0.4 1 451 91 91 ARG CB C 31.42 0.4 1 452 91 91 ARG N N 117.45 0.6 1 453 92 92 GLU H H 8.60 0.04 1 454 92 92 GLU C C 180.29 0.4 1 455 92 92 GLU CA C 60.19 0.4 1 456 92 92 GLU CB C 29.85 0.4 1 457 92 92 GLU N N 118.01 0.6 1 458 93 93 ASP H H 8.45 0.04 1 459 93 93 ASP C C 177.89 0.4 1 460 93 93 ASP CA C 58.54 0.4 1 461 93 93 ASP CB C 39.87 0.4 1 462 93 93 ASP N N 122.99 0.6 1 463 94 94 LEU H H 8.41 0.04 1 464 94 94 LEU C C 178.74 0.4 1 465 94 94 LEU CA C 58.55 0.4 1 466 94 94 LEU CB C 42.14 0.4 1 467 94 94 LEU N N 121.29 0.6 1 468 95 95 ILE H H 8.98 0.04 1 469 95 95 ILE C C 176.64 0.4 1 470 95 95 ILE CA C 66.63 0.4 1 471 95 95 ILE CB C 37.83 0.4 1 472 95 95 ILE N N 120.06 0.6 1 473 96 96 ALA H H 8.10 0.04 1 474 96 96 ALA C C 180.94 0.4 1 475 96 96 ALA CA C 55.36 0.4 1 476 96 96 ALA CB C 17.46 0.4 1 477 96 96 ALA N N 123.33 0.6 1 478 97 97 TYR H H 8.19 0.04 1 479 97 97 TYR C C 176.56 0.4 1 480 97 97 TYR CA C 61.85 0.4 1 481 97 97 TYR CB C 37.39 0.4 1 482 97 97 TYR N N 118.30 0.6 1 483 98 98 LEU H H 9.09 0.04 1 484 98 98 LEU C C 179.44 0.4 1 485 98 98 LEU CA C 57.99 0.4 1 486 98 98 LEU CB C 42.19 0.4 1 487 98 98 LEU N N 119.34 0.6 1 488 99 99 LYS H H 8.99 0.04 1 489 99 99 LYS C C 176.92 0.4 1 490 99 99 LYS CA C 59.55 0.4 1 491 99 99 LYS CB C 32.19 0.4 1 492 99 99 LYS N N 123.92 0.6 1 493 100 100 LYS H H 6.83 0.04 1 494 100 100 LYS C C 178.73 0.4 1 495 100 100 LYS CA C 58.11 0.4 1 496 100 100 LYS CB C 33.49 0.4 1 497 100 100 LYS N N 117.01 0.6 1 498 101 101 ALA H H 8.62 0.04 1 499 101 101 ALA C C 179.89 0.4 1 500 101 101 ALA CA C 54.81 0.4 1 501 101 101 ALA CB C 18.82 0.4 1 502 101 101 ALA N N 119.71 0.6 1 503 102 102 THR H H 7.91 0.04 1 504 102 102 THR C C 173.42 0.4 1 505 102 102 THR CA C 62.44 0.4 1 506 102 102 THR CB C 69.70 0.4 1 507 102 102 THR N N 102.15 0.6 1 508 103 103 ASN H H 7.06 0.04 1 509 103 103 ASN HD21 H 6.48 0.04 2 510 103 103 ASN HD22 H 7.91 0.04 2 511 103 103 ASN C C 174.05 0.4 1 512 103 103 ASN CA C 52.82 0.4 1 513 103 103 ASN CB C 41.72 0.4 1 514 103 103 ASN CG C 177.67 0.4 1 515 103 103 ASN N N 118.65 0.6 1 516 103 103 ASN ND2 N 114.28 0.6 1 517 104 104 GLU H H 7.27 0.04 1 518 104 104 GLU CA C 58.06 0.4 1 519 104 104 GLU CB C 31.24 0.4 1 520 104 104 GLU N N 124.86 0.6 1 stop_ save_ save_hCc_red_low_salt _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D NOESY-HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hCc _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP H H 9.65 0.04 1 2 2 2 ASP N N 125.34 0.6 1 3 3 3 VAL H H 8.64 0.04 1 4 3 3 VAL N N 124.03 0.6 1 5 4 4 GLU H H 8.17 0.04 1 6 4 4 GLU N N 120.48 0.6 1 7 5 5 LYS H H 8.12 0.04 1 8 5 5 LYS N N 121.20 0.6 1 9 6 6 GLY H H 8.78 0.04 1 10 6 6 GLY N N 107.36 0.6 1 11 7 7 LYS H H 8.08 0.04 1 12 7 7 LYS N N 124.15 0.6 1 13 8 8 LYS H H 7.02 0.04 1 14 8 8 LYS N N 117.05 0.6 1 15 9 9 ILE H H 7.76 0.04 1 16 9 9 ILE N N 119.43 0.6 1 17 10 10 PHE H H 8.69 0.04 1 18 10 10 PHE N N 121.44 0.6 1 19 11 11 VAL H H 8.79 0.04 1 20 11 11 VAL N N 120.75 0.6 1 21 12 12 GLN H H 7.97 0.04 1 22 12 12 GLN HE21 H 6.90 0.04 2 23 12 12 GLN HE22 H 7.49 0.04 2 24 12 12 GLN N N 117.74 0.6 1 25 12 12 GLN NE2 N 111.19 0.6 1 26 13 13 LYS H H 8.96 0.04 1 27 13 13 LYS N N 113.71 0.6 1 28 14 14 CYS H H 8.37 0.04 1 29 14 14 CYS N N 115.94 0.6 1 30 15 15 ALA H H 7.41 0.04 1 31 15 15 ALA N N 121.72 0.6 1 32 16 16 GLN H H 8.82 0.04 1 33 16 16 GLN HE21 H 7.09 0.04 2 34 16 16 GLN HE22 H 7.66 0.04 2 35 16 16 GLN N N 115.52 0.6 1 36 16 16 GLN NE2 N 111.83 0.6 1 37 17 17 CYS H H 7.01 0.04 1 38 17 17 CYS N N 113.74 0.6 1 39 18 18 HIS H H 6.40 0.04 1 40 18 18 HIS N N 114.15 0.6 1 41 19 19 THR H H 7.79 0.04 1 42 19 19 THR N N 109.57 0.6 1 43 20 20 VAL H H 7.72 0.04 1 44 20 20 VAL N N 110.23 0.6 1 45 22 22 LYS H H 8.80 0.04 1 46 22 22 LYS N N 126.25 0.6 1 47 23 23 GLY H H 9.14 0.04 1 48 23 23 GLY N N 117.37 0.6 1 49 24 24 GLY H H 7.81 0.04 1 50 24 24 GLY N N 107.40 0.6 1 51 25 25 LYS H H 8.25 0.04 1 52 25 25 LYS N N 118.63 0.6 1 53 26 26 HIS H H 8.44 0.04 1 54 26 26 HIS N N 121.53 0.6 1 55 27 27 LYS H H 7.74 0.04 1 56 27 27 LYS N N 126.06 0.6 1 57 28 28 THR H H 7.81 0.04 1 58 28 28 THR N N 120.25 0.6 1 59 29 29 GLY H H 7.42 0.04 1 60 29 29 GLY N N 102.69 0.6 1 61 31 31 ASN H H 10.64 0.04 1 62 31 31 ASN HD21 H 7.37 0.04 2 63 31 31 ASN HD22 H 8.03 0.04 2 64 31 31 ASN N N 124.20 0.6 1 65 31 31 ASN ND2 N 114.78 0.6 1 66 32 32 LEU H H 7.87 0.04 1 67 32 32 LEU N N 121.12 0.6 1 68 33 33 HIS H H 7.49 0.04 1 69 33 33 HIS N N 119.42 0.6 1 70 34 34 GLY H H 8.87 0.04 1 71 34 34 GLY N N 114.83 0.6 1 72 35 35 LEU H H 7.07 0.04 1 73 35 35 LEU N N 117.73 0.6 1 74 36 36 PHE H H 8.64 0.04 1 75 36 36 PHE N N 112.58 0.6 1 76 37 37 GLY H H 9.48 0.04 1 77 37 37 GLY N N 112.25 0.6 1 78 38 38 ARG H H 8.35 0.04 1 79 38 38 ARG N N 124.40 0.6 1 80 39 39 LYS H H 8.08 0.04 1 81 39 39 LYS N N 121.83 0.6 1 82 40 40 THR H H 7.39 0.04 1 83 40 40 THR N N 109.36 0.6 1 84 41 41 GLY H H 8.54 0.04 1 85 41 41 GLY N N 113.21 0.6 1 86 42 42 GLN H H 8.49 0.04 1 87 42 42 GLN HE21 H 6.94 0.04 2 88 42 42 GLN HE22 H 7.47 0.04 2 89 42 42 GLN N N 114.31 0.6 1 90 42 42 GLN NE2 N 114.26 0.6 1 91 43 43 ALA H H 8.62 0.04 1 92 43 43 ALA N N 126.49 0.6 1 93 45 45 GLY H H 9.12 0.04 1 94 45 45 GLY N N 112.13 0.6 1 95 46 46 PHE H H 7.18 0.04 1 96 46 46 PHE N N 120.36 0.6 1 97 47 47 THR H H 7.20 0.04 1 98 47 47 THR N N 123.93 0.6 1 99 48 48 TYR H H 8.45 0.04 1 100 48 48 TYR N N 127.65 0.6 1 101 49 49 THR H H 10.27 0.04 1 102 49 49 THR N N 113.08 0.6 1 103 50 50 ASP H H 8.78 0.04 1 104 50 50 ASP N N 121.80 0.6 1 105 51 51 ALA H H 7.78 0.04 1 106 51 51 ALA N N 120.42 0.6 1 107 52 52 ASN H H 8.41 0.04 1 108 52 52 ASN HD21 H 7.40 0.04 2 109 52 52 ASN HD22 H 8.77 0.04 2 110 52 52 ASN N N 117.43 0.6 1 111 52 52 ASN ND2 N 107.27 0.6 1 112 53 53 LYS H H 8.08 0.04 1 113 53 53 LYS N N 119.19 0.6 1 114 54 54 ASN H H 8.68 0.04 1 115 54 54 ASN HD21 H 6.99 0.04 2 116 54 54 ASN HD22 H 7.41 0.04 2 117 54 54 ASN N N 114.55 0.6 1 118 54 54 ASN ND2 N 111.55 0.6 1 119 55 55 LYS H H 7.49 0.04 1 120 55 55 LYS N N 122.48 0.6 1 121 56 56 GLY H H 7.13 0.04 1 122 56 56 GLY N N 102.16 0.6 1 123 57 57 ILE H H 6.38 0.04 1 124 57 57 ILE N N 110.45 0.6 1 125 58 58 THR H H 8.09 0.04 1 126 58 58 THR N N 115.06 0.6 1 127 59 59 TRP H H 9.00 0.04 1 128 59 59 TRP N N 129.77 0.6 1 129 60 60 LYS H H 8.21 0.04 1 130 60 60 LYS N N 120.14 0.6 1 131 61 61 GLU H H 10.74 0.04 1 132 61 61 GLU N N 123.09 0.6 1 133 62 62 GLU H H 9.72 0.04 1 134 62 62 GLU N N 114.63 0.6 1 135 63 63 THR H H 7.21 0.04 1 136 63 63 THR N N 108.80 0.6 1 137 64 64 LEU H H 8.86 0.04 1 138 64 64 LEU N N 123.12 0.6 1 139 65 65 MET H H 8.52 0.04 1 140 65 65 MET N N 118.41 0.6 1 141 66 66 GLU H H 6.74 0.04 1 142 66 66 GLU N N 117.46 0.6 1 143 67 67 TYR H H 8.22 0.04 1 144 67 67 TYR N N 120.30 0.6 1 145 68 68 LEU H H 8.29 0.04 1 146 68 68 LEU N N 109.82 0.6 1 147 69 69 GLU H H 6.90 0.04 1 148 69 69 GLU N N 119.31 0.6 1 149 70 70 ASN H H 6.21 0.04 1 150 70 70 ASN HD21 H 6.66 0.04 2 151 70 70 ASN HD22 H 7.70 0.04 2 152 70 70 ASN N N 105.64 0.6 1 153 70 70 ASN ND2 N 111.62 0.6 1 154 72 72 LYS H H 7.66 0.04 1 155 72 72 LYS N N 113.70 0.6 1 156 73 73 LYS H H 6.99 0.04 1 157 73 73 LYS N N 118.82 0.6 1 158 74 74 TYR H H 7.33 0.04 1 159 74 74 TYR N N 119.15 0.6 1 160 75 75 ILE H H 8.30 0.04 1 161 75 75 ILE N N 114.18 0.6 1 162 77 77 GLY H H 8.63 0.04 1 163 77 77 GLY N N 111.17 0.6 1 164 78 78 THR H H 8.12 0.04 1 165 78 78 THR N N 115.00 0.6 1 166 79 79 LYS H H 7.94 0.04 1 167 79 79 LYS N N 123.36 0.6 1 168 80 80 MET H H 7.15 0.04 1 169 80 80 MET N N 123.39 0.6 1 170 81 81 ILE H H 7.85 0.04 1 171 81 81 ILE N N 130.13 0.6 1 172 82 82 PHE H H 6.51 0.04 1 173 82 82 PHE N N 123.57 0.6 1 174 83 83 ALA H H 8.20 0.04 1 175 83 83 ALA N N 129.77 0.6 1 176 85 85 ILE H H 8.44 0.04 1 177 85 85 ILE N N 121.53 0.6 1 178 86 86 LYS H H 8.63 0.04 1 179 86 86 LYS N N 127.94 0.6 1 180 87 87 LYS H H 8.40 0.04 1 181 87 87 LYS N N 120.28 0.6 1 182 88 88 LYS H H 9.06 0.04 1 183 88 88 LYS N N 129.45 0.6 1 184 89 89 THR H H 8.40 0.04 1 185 89 89 THR N N 110.63 0.6 1 186 90 90 GLU H H 6.39 0.04 1 187 90 90 GLU N N 119.33 0.6 1 188 91 91 ARG H H 7.53 0.04 1 189 91 91 ARG N N 117.52 0.6 1 190 92 92 GLU H H 8.62 0.04 1 191 92 92 GLU N N 118.13 0.6 1 192 93 93 ASP H H 8.48 0.04 1 193 93 93 ASP N N 123.07 0.6 1 194 94 94 LEU H H 8.43 0.04 1 195 94 94 LEU N N 121.41 0.6 1 196 95 95 ILE H H 8.98 0.04 1 197 95 95 ILE N N 120.14 0.6 1 198 96 96 ALA H H 8.12 0.04 1 199 96 96 ALA N N 123.40 0.6 1 200 97 97 TYR H H 8.20 0.04 1 201 97 97 TYR N N 118.39 0.6 1 202 98 98 LEU H H 9.10 0.04 1 203 98 98 LEU N N 119.42 0.6 1 204 99 99 LYS H H 9.00 0.04 1 205 99 99 LYS N N 123.97 0.6 1 206 100 100 LYS H H 6.83 0.04 1 207 100 100 LYS N N 117.08 0.6 1 208 101 101 ALA H H 8.63 0.04 1 209 101 101 ALA N N 119.74 0.6 1 210 102 102 THR H H 7.91 0.04 1 211 102 102 THR N N 102.18 0.6 1 212 103 103 ASN H H 7.07 0.04 1 213 103 103 ASN HD21 H 6.48 0.04 2 214 103 103 ASN HD22 H 7.90 0.04 2 215 103 103 ASN N N 118.70 0.6 1 216 103 103 ASN ND2 N 114.25 0.6 1 217 104 104 GLU H H 7.27 0.04 1 218 104 104 GLU N N 124.93 0.6 1 stop_ save_