data_17847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments of oxidized horse heart cytochrome c ; _BMRB_accession_number 17847 _BMRB_flat_file_name bmr17847.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" 224 "13C chemical shifts" 298 "15N chemical shifts" 208 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 17848 hCc 5828 'backbone assignments for H26N/H33N mutant' 5830 '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 yes _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 17848 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 16:18:10 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_ox_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 168.12 0.4 1 2 1 1 GLY CA C 42.84 0.4 1 3 2 2 ASP H H 9.47 0.04 1 4 2 2 ASP C C 175.81 0.4 1 5 2 2 ASP CA C 52.88 0.4 1 6 2 2 ASP CB C 42.82 0.4 1 7 2 2 ASP N N 125.05 0.2 1 8 3 3 VAL H H 8.57 0.04 1 9 3 3 VAL C C 177.40 0.4 1 10 3 3 VAL CA C 66.30 0.4 1 11 3 3 VAL CB C 32.27 0.4 1 12 3 3 VAL N N 124.04 0.2 1 13 4 4 GLU H H 8.09 0.04 1 14 4 4 GLU C C 180.22 0.4 1 15 4 4 GLU CA C 59.19 0.4 1 16 4 4 GLU CB C 28.82 0.4 1 17 4 4 GLU N N 120.30 0.2 1 18 5 5 LYS H H 8.03 0.04 1 19 5 5 LYS C C 180.45 0.4 1 20 5 5 LYS CA C 59.62 0.4 1 21 5 5 LYS CB C 32.62 0.4 1 22 5 5 LYS N N 120.95 0.2 1 23 6 6 GLY H H 8.61 0.04 1 24 6 6 GLY C C 174.21 0.4 1 25 6 6 GLY CA C 46.66 0.4 1 26 6 6 GLY N N 107.24 0.2 1 27 7 7 LYS H H 8.01 0.04 1 28 7 7 LYS C C 177.57 0.4 1 29 7 7 LYS CA C 59.28 0.4 1 30 7 7 LYS CB C 32.24 0.4 1 31 7 7 LYS N N 124.13 0.2 1 32 8 8 LYS H H 6.92 0.04 1 33 8 8 LYS C C 179.37 0.4 1 34 8 8 LYS CA C 59.62 0.4 1 35 8 8 LYS CB C 31.90 0.4 1 36 8 8 LYS N N 117.02 0.2 1 37 9 9 ILE H H 7.50 0.04 1 38 9 9 ILE C C 177.06 0.4 1 39 9 9 ILE CA C 64.65 0.4 1 40 9 9 ILE CB C 37.51 0.4 1 41 9 9 ILE N N 118.96 0.2 1 42 10 10 PHE H H 8.39 0.04 1 43 10 10 PHE C C 178.77 0.4 1 44 10 10 PHE CA C 62.71 0.4 1 45 10 10 PHE CB C 39.70 0.4 1 46 10 10 PHE N N 120.90 0.2 1 47 11 11 VAL H H 8.87 0.04 1 48 11 11 VAL C C 177.67 0.4 1 49 11 11 VAL CA C 66.64 0.4 1 50 11 11 VAL CB C 32.01 0.4 1 51 11 11 VAL N N 121.41 0.2 1 52 12 12 GLN H H 7.81 0.04 1 53 12 12 GLN HE21 H 6.75 0.04 2 54 12 12 GLN HE22 H 7.37 0.04 2 55 12 12 GLN C C 178.31 0.4 1 56 12 12 GLN CA C 58.64 0.4 1 57 12 12 GLN CB C 29.76 0.4 1 58 12 12 GLN CD C 179.98 0.4 1 59 12 12 GLN CG C 34.13 0.4 1 60 12 12 GLN N N 117.31 0.2 1 61 12 12 GLN NE2 N 111.12 0.2 1 62 13 13 LYS H H 8.46 0.04 1 63 13 13 LYS C C 176.77 0.4 1 64 13 13 LYS CA C 56.75 0.4 1 65 13 13 LYS CB C 34.80 0.4 1 66 13 13 LYS N N 112.51 0.2 1 67 14 14 CYS H H 8.09 0.04 1 68 14 14 CYS C C 178.35 0.4 1 69 14 14 CYS CA C 54.71 0.4 1 70 14 14 CYS CB C 37.67 0.4 1 71 14 14 CYS N N 114.99 0.2 1 72 15 15 ALA H H 8.08 0.04 1 73 15 15 ALA C C 178.66 0.4 1 74 15 15 ALA CA C 55.28 0.4 1 75 15 15 ALA CB C 20.23 0.4 1 76 15 15 ALA N N 123.29 0.2 1 77 16 16 GLN H H 9.87 0.04 1 78 16 16 GLN HE21 H 6.91 0.04 2 79 16 16 GLN HE22 H 7.60 0.04 2 80 16 16 GLN C C 177.95 0.4 1 81 16 16 GLN CA C 59.11 0.4 1 82 16 16 GLN CB C 28.74 0.4 1 83 16 16 GLN CD C 180.37 0.4 1 84 16 16 GLN CG C 34.00 0.4 1 85 16 16 GLN N N 117.37 0.2 1 86 16 16 GLN NE2 N 111.53 0.2 1 87 17 17 CYS H H 9.53 0.04 1 88 17 17 CYS C C 175.63 0.4 1 89 17 17 CYS CA C 57.97 0.4 1 90 17 17 CYS CB C 36.30 0.4 1 91 17 17 CYS N N 114.16 0.2 1 92 18 18 HIS H H 10.78 0.04 1 93 18 18 HIS C C 177.01 0.4 1 94 18 18 HIS CA C 76.34 0.4 1 95 18 18 HIS CB C 26.66 0.4 1 96 18 18 HIS N N 118.40 0.2 1 97 19 19 THR H H 10.55 0.04 1 98 19 19 THR C C 176.24 0.4 1 99 19 19 THR CA C 60.79 0.4 1 100 19 19 THR CB C 72.57 0.4 1 101 19 19 THR N N 113.76 0.2 1 102 20 20 VAL H H 8.85 0.04 1 103 20 20 VAL CA C 62.17 0.4 1 104 20 20 VAL CB C 34.65 0.4 1 105 20 20 VAL N N 111.63 0.2 1 106 21 21 GLU C C 178.23 0.4 1 107 21 21 GLU CA C 57.29 0.4 1 108 21 21 GLU CB C 30.38 0.4 1 109 22 22 LYS H H 9.10 0.04 1 110 22 22 LYS C C 177.88 0.4 1 111 22 22 LYS CA C 58.31 0.4 1 112 22 22 LYS CB C 31.61 0.4 1 113 22 22 LYS N N 126.59 0.2 1 114 23 23 GLY H H 9.38 0.04 1 115 23 23 GLY C C 175.05 0.4 1 116 23 23 GLY CA C 45.44 0.4 1 117 23 23 GLY N N 117.58 0.2 1 118 24 24 GLY H H 8.19 0.04 1 119 24 24 GLY C C 172.90 0.4 1 120 24 24 GLY CA C 44.91 0.4 1 121 24 24 GLY N N 107.67 0.2 1 122 25 25 LYS H H 8.77 0.04 1 123 25 25 LYS C C 179.50 0.4 1 124 25 25 LYS CA C 56.18 0.4 1 125 25 25 LYS CB C 33.57 0.4 1 126 25 25 LYS N N 119.01 0.2 1 127 26 26 HIS H H 8.80 0.04 1 128 26 26 HIS C C 175.75 0.4 1 129 26 26 HIS CA C 56.23 0.4 1 130 26 26 HIS CB C 30.98 0.4 1 131 26 26 HIS N N 122.11 0.2 1 132 27 27 LYS H H 8.17 0.04 1 133 27 27 LYS CA C 55.32 0.4 1 134 27 27 LYS CB C 32.27 0.4 1 135 27 27 LYS N N 126.09 0.2 1 136 28 28 THR C C 172.21 0.4 1 137 28 28 THR CA C 66.10 0.4 1 138 28 28 THR CB C 68.86 0.4 1 139 29 29 GLY H H 6.97 0.04 1 140 29 29 GLY CA C 37.52 0.4 1 141 29 29 GLY N N 99.80 0.2 1 142 30 30 PRO C C 178.02 0.4 1 143 30 30 PRO CA C 60.07 0.4 1 144 30 30 PRO CB C 29.74 0.4 1 145 31 31 ASN H H 11.55 0.04 1 146 31 31 ASN HD21 H 8.07 0.04 2 147 31 31 ASN HD22 H 8.94 0.04 2 148 31 31 ASN C C 177.08 0.4 1 149 31 31 ASN CA C 56.12 0.4 1 150 31 31 ASN CB C 41.16 0.4 1 151 31 31 ASN N N 127.16 0.2 1 152 31 31 ASN ND2 N 115.40 0.2 1 153 32 32 LEU H H 9.53 0.04 1 154 32 32 LEU CA C 54.28 0.4 1 155 32 32 LEU CB C 44.44 0.4 1 156 32 32 LEU N N 121.94 0.2 1 157 33 33 HIS H H 8.19 0.04 1 158 33 33 HIS C C 177.39 0.4 1 159 33 33 HIS CA C 60.80 0.4 1 160 33 33 HIS CB C 28.72 0.4 1 161 33 33 HIS N N 119.98 0.2 1 162 34 34 GLY H H 9.03 0.04 1 163 34 34 GLY C C 174.15 0.4 1 164 34 34 GLY CA C 46.11 0.4 1 165 34 34 GLY N N 115.05 0.2 1 166 35 35 LEU H H 7.09 0.04 1 167 35 35 LEU C C 176.99 0.4 1 168 35 35 LEU CA C 58.05 0.4 1 169 35 35 LEU CB C 44.43 0.4 1 170 35 35 LEU N N 117.31 0.2 1 171 36 36 PHE H H 8.62 0.04 1 172 36 36 PHE C C 177.70 0.4 1 173 36 36 PHE CA C 60.25 0.4 1 174 36 36 PHE CB C 37.14 0.4 1 175 36 36 PHE N N 112.33 0.2 1 176 37 37 GLY H H 9.29 0.04 1 177 37 37 GLY C C 173.39 0.4 1 178 37 37 GLY CA C 44.93 0.4 1 179 37 37 GLY N N 111.48 0.2 1 180 38 38 ARG H H 8.18 0.04 1 181 38 38 ARG CA C 55.17 0.4 1 182 38 38 ARG CB C 33.31 0.4 1 183 38 38 ARG N N 123.76 0.2 1 184 39 39 LYS H H 8.07 0.04 1 185 39 39 LYS C C 177.37 0.4 1 186 39 39 LYS CA C 55.47 0.4 1 187 39 39 LYS CB C 33.72 0.4 1 188 39 39 LYS N N 121.27 0.2 1 189 40 40 THR H H 7.55 0.04 1 190 40 40 THR C C 176.69 0.4 1 191 40 40 THR CA C 61.45 0.4 1 192 40 40 THR CB C 68.70 0.4 1 193 40 40 THR N N 109.14 0.2 1 194 41 41 GLY H H 9.16 0.04 1 195 41 41 GLY C C 174.71 0.4 1 196 41 41 GLY CA C 45.89 0.4 1 197 41 41 GLY N N 109.63 0.2 1 198 42 42 GLN H H 7.71 0.04 1 199 42 42 GLN HE21 H 6.86 0.04 2 200 42 42 GLN HE22 H 7.42 0.04 2 201 42 42 GLN C C 176.25 0.4 1 202 42 42 GLN CA C 54.67 0.4 1 203 42 42 GLN CB C 30.07 0.4 1 204 42 42 GLN CD C 180.38 0.4 1 205 42 42 GLN CG C 33.68 0.4 1 206 42 42 GLN N N 113.10 0.2 1 207 42 42 GLN NE2 N 113.64 0.2 1 208 43 43 ALA H H 8.06 0.04 1 209 43 43 ALA CA C 51.62 0.4 1 210 43 43 ALA CB C 18.57 0.4 1 211 43 43 ALA N N 125.48 0.2 1 212 44 44 PRO C C 179.09 0.4 1 213 44 44 PRO CA C 63.32 0.4 1 214 44 44 PRO CB C 31.99 0.4 1 215 45 45 GLY H H 8.94 0.04 1 216 45 45 GLY C C 172.67 0.4 1 217 45 45 GLY CA C 45.86 0.4 1 218 45 45 GLY N N 111.70 0.2 1 219 46 46 PHE H H 6.87 0.04 1 220 46 46 PHE C C 173.27 0.4 1 221 46 46 PHE CA C 56.62 0.4 1 222 46 46 PHE CB C 39.94 0.4 1 223 46 46 PHE N N 119.70 0.2 1 224 47 47 THR H H 6.70 0.04 1 225 47 47 THR C C 171.57 0.4 1 226 47 47 THR CA C 61.05 0.4 1 227 47 47 THR CB C 67.31 0.4 1 228 47 47 THR N N 123.61 0.2 1 229 48 48 TYR H H 7.97 0.04 1 230 48 48 TYR C C 178.63 0.4 1 231 48 48 TYR CA C 57.90 0.4 1 232 48 48 TYR CB C 41.56 0.4 1 233 48 48 TYR N N 126.59 0.2 1 234 49 49 THR H H 9.64 0.04 1 235 49 49 THR C C 176.24 0.4 1 236 49 49 THR CA C 62.30 0.4 1 237 49 49 THR CB C 71.34 0.4 1 238 49 49 THR N N 112.56 0.2 1 239 50 50 ASP H H 8.83 0.04 1 240 50 50 ASP C C 178.27 0.4 1 241 50 50 ASP CA C 57.58 0.4 1 242 50 50 ASP CB C 39.58 0.4 1 243 50 50 ASP N N 122.71 0.2 1 244 51 51 ALA H H 8.05 0.04 1 245 51 51 ALA C C 179.89 0.4 1 246 51 51 ALA CA C 55.18 0.4 1 247 51 51 ALA CB C 19.06 0.4 1 248 51 51 ALA N N 119.75 0.2 1 249 52 52 ASN H H 8.56 0.04 1 250 52 52 ASN HD21 H 7.33 0.04 2 251 52 52 ASN HD22 H 7.82 0.04 2 252 52 52 ASN C C 179.16 0.4 1 253 52 52 ASN CA C 55.15 0.4 1 254 52 52 ASN CB C 40.26 0.4 1 255 52 52 ASN CG C 175.55 0.4 1 256 52 52 ASN N N 117.16 0.2 1 257 52 52 ASN ND2 N 109.87 0.2 1 258 53 53 LYS H H 8.63 0.04 1 259 53 53 LYS C C 177.69 0.4 1 260 53 53 LYS CA C 59.64 0.4 1 261 53 53 LYS CB C 32.63 0.4 1 262 53 53 LYS N N 121.31 0.2 1 263 54 54 ASN H H 8.18 0.04 1 264 54 54 ASN HD21 H 6.98 0.04 2 265 54 54 ASN HD22 H 7.44 0.04 2 266 54 54 ASN C C 176.28 0.4 1 267 54 54 ASN CA C 53.16 0.4 1 268 54 54 ASN CB C 38.93 0.4 1 269 54 54 ASN CG C 176.95 0.4 1 270 54 54 ASN N N 112.81 0.2 1 271 54 54 ASN ND2 N 112.35 0.2 1 272 55 55 LYS H H 7.02 0.04 1 273 55 55 LYS C C 177.85 0.4 1 274 55 55 LYS CA C 58.41 0.4 1 275 55 55 LYS CB C 30.50 0.4 1 276 55 55 LYS N N 121.55 0.2 1 277 56 56 GLY H H 7.82 0.04 1 278 56 56 GLY C C 174.66 0.4 1 279 56 56 GLY CA C 46.86 0.4 1 280 56 56 GLY N N 103.05 0.2 1 281 57 57 ILE H H 6.55 0.04 1 282 57 57 ILE C C 174.21 0.4 1 283 57 57 ILE CA C 57.83 0.4 1 284 57 57 ILE CB C 41.03 0.4 1 285 57 57 ILE N N 111.32 0.2 1 286 58 58 THR H H 8.22 0.04 1 287 58 58 THR C C 174.83 0.4 1 288 58 58 THR CA C 61.79 0.4 1 289 58 58 THR CB C 69.76 0.4 1 290 58 58 THR N N 116.25 0.2 1 291 59 59 TRP H H 8.74 0.04 1 292 59 59 TRP C C 173.86 0.4 1 293 59 59 TRP CA C 57.17 0.4 1 294 59 59 TRP CB C 29.73 0.4 1 295 59 59 TRP N N 129.16 0.2 1 296 60 60 LYS H H 8.00 0.04 1 297 60 60 LYS C C 174.83 0.4 1 298 60 60 LYS CA C 54.75 0.4 1 299 60 60 LYS CB C 34.31 0.4 1 300 60 60 LYS N N 120.22 0.2 1 301 61 61 GLU H H 10.47 0.04 1 302 61 61 GLU C C 177.95 0.4 1 303 61 61 GLU CA C 63.53 0.4 1 304 61 61 GLU CB C 28.67 0.4 1 305 61 61 GLU N N 122.99 0.2 1 306 62 62 GLU H H 9.56 0.04 1 307 62 62 GLU C C 179.64 0.4 1 308 62 62 GLU CA C 60.86 0.4 1 309 62 62 GLU CB C 29.72 0.4 1 310 62 62 GLU N N 114.59 0.2 1 311 63 63 THR H H 7.04 0.04 1 312 63 63 THR C C 177.50 0.4 1 313 63 63 THR CA C 62.93 0.4 1 314 63 63 THR CB C 68.97 0.4 1 315 63 63 THR N N 108.39 0.2 1 316 64 64 LEU H H 8.50 0.04 1 317 64 64 LEU C C 178.46 0.4 1 318 64 64 LEU CA C 58.26 0.4 1 319 64 64 LEU CB C 42.21 0.4 1 320 64 64 LEU N N 122.12 0.2 1 321 65 65 MET H H 8.22 0.04 1 322 65 65 MET C C 177.65 0.4 1 323 65 65 MET CA C 58.00 0.4 1 324 65 65 MET CB C 31.31 0.4 1 325 65 65 MET N N 118.39 0.2 1 326 66 66 GLU H H 6.65 0.04 1 327 66 66 GLU CA C 58.39 0.4 1 328 66 66 GLU CB C 30.11 0.4 1 329 66 66 GLU N N 117.62 0.2 1 330 67 67 TYR H H 8.07 0.04 1 331 67 67 TYR C C 176.97 0.4 1 332 67 67 TYR CA C 60.62 0.4 1 333 67 67 TYR CB C 40.46 0.4 1 334 67 67 TYR N N 121.27 0.2 1 335 68 68 LEU H H 8.08 0.04 1 336 68 68 LEU C C 176.77 0.4 1 337 68 68 LEU CA C 55.59 0.4 1 338 68 68 LEU CB C 41.09 0.4 1 339 68 68 LEU N N 110.94 0.2 1 340 69 69 GLU H H 6.82 0.04 1 341 69 69 GLU C C 176.44 0.4 1 342 69 69 GLU CA C 58.82 0.4 1 343 69 69 GLU CB C 30.01 0.4 1 344 69 69 GLU N N 118.97 0.2 1 345 70 70 ASN H H 6.66 0.04 1 346 70 70 ASN HD21 H 7.03 0.04 2 347 70 70 ASN HD22 H 8.03 0.04 2 348 70 70 ASN CA C 52.27 0.4 1 349 70 70 ASN CB C 37.68 0.4 1 350 70 70 ASN CG C 177.98 0.4 1 351 70 70 ASN N N 105.64 0.2 1 352 70 70 ASN ND2 N 111.91 0.2 1 353 71 71 PRO C C 178.62 0.4 1 354 71 71 PRO CA C 67.79 0.4 1 355 71 71 PRO CB C 33.70 0.4 1 356 72 72 LYS H H 9.34 0.04 1 357 72 72 LYS C C 178.42 0.4 1 358 72 72 LYS CA C 59.19 0.4 1 359 72 72 LYS CB C 32.80 0.4 1 360 72 72 LYS N N 115.54 0.2 1 361 73 73 LYS H H 7.78 0.04 1 362 73 73 LYS C C 177.59 0.4 1 363 73 73 LYS CA C 58.12 0.4 1 364 73 73 LYS CB C 33.73 0.4 1 365 73 73 LYS N N 119.38 0.2 1 366 74 74 TYR H H 8.12 0.04 1 367 74 74 TYR C C 176.45 0.4 1 368 74 74 TYR CA C 61.76 0.4 1 369 74 74 TYR CB C 40.81 0.4 1 370 74 74 TYR N N 120.39 0.2 1 371 75 75 ILE H H 9.41 0.04 1 372 75 75 ILE CA C 59.56 0.4 1 373 75 75 ILE CB C 38.31 0.4 1 374 75 75 ILE N N 114.99 0.2 1 375 76 76 PRO C C 179.20 0.4 1 376 76 76 PRO CA C 64.67 0.4 1 377 76 76 PRO CB C 31.59 0.4 1 378 77 77 GLY H H 9.29 0.04 1 379 77 77 GLY C C 176.23 0.4 1 380 77 77 GLY CA C 44.90 0.4 1 381 77 77 GLY N N 111.48 0.2 1 382 78 78 THR H H 9.00 0.04 1 383 78 78 THR C C 173.29 0.4 1 384 78 78 THR CA C 61.83 0.4 1 385 78 78 THR CB C 70.62 0.4 1 386 78 78 THR N N 115.05 0.2 1 387 79 79 LYS H H 8.24 0.04 1 388 79 79 LYS C C 174.99 0.4 1 389 79 79 LYS CA C 55.37 0.4 1 390 79 79 LYS CB C 32.24 0.4 1 391 79 79 LYS N N 123.58 0.2 1 392 80 80 MET H H 9.18 0.04 1 393 80 80 MET C C 175.13 0.4 1 394 80 80 MET CA C 64.33 0.4 1 395 80 80 MET CB C 6.31 0.4 1 396 80 80 MET N N 122.67 0.2 1 397 81 81 ILE H H 8.49 0.04 1 398 81 81 ILE C C 175.32 0.4 1 399 81 81 ILE CA C 60.99 0.4 1 400 81 81 ILE CB C 35.71 0.4 1 401 81 81 ILE N N 135.13 0.2 1 402 82 82 PHE H H 8.89 0.04 1 403 82 82 PHE C C 175.00 0.4 1 404 82 82 PHE CA C 59.35 0.4 1 405 82 82 PHE CB C 41.50 0.4 1 406 82 82 PHE N N 126.11 0.2 1 407 83 83 ALA H H 8.44 0.04 1 408 83 83 ALA CA C 55.09 0.4 1 409 83 83 ALA CB C 19.15 0.4 1 410 83 83 ALA N N 130.84 0.2 1 411 84 84 GLY C C 172.00 0.4 1 412 84 84 GLY CA C 43.09 0.4 1 413 85 85 ILE H H 7.99 0.04 1 414 85 85 ILE C C 174.95 0.4 1 415 85 85 ILE CA C 59.28 0.4 1 416 85 85 ILE CB C 39.06 0.4 1 417 85 85 ILE N N 120.74 0.2 1 418 86 86 LYS H H 8.38 0.04 1 419 86 86 LYS CA C 58.55 0.4 1 420 86 86 LYS CB C 32.57 0.4 1 421 86 86 LYS N N 127.26 0.2 1 422 87 87 LYS H H 8.19 0.04 1 423 87 87 LYS C C 177.47 0.4 1 424 87 87 LYS CA C 57.14 0.4 1 425 87 87 LYS CB C 32.89 0.4 1 426 87 87 LYS N N 119.98 0.2 1 427 88 88 LYS H H 8.89 0.04 1 428 88 88 LYS C C 178.16 0.4 1 429 88 88 LYS CA C 60.69 0.4 1 430 88 88 LYS CB C 32.68 0.4 1 431 88 88 LYS N N 129.03 0.2 1 432 89 89 THR H H 8.13 0.04 1 433 89 89 THR C C 175.93 0.4 1 434 89 89 THR CA C 65.00 0.4 1 435 89 89 THR CB C 67.91 0.4 1 436 89 89 THR N N 109.87 0.2 1 437 90 90 GLU H H 6.10 0.04 1 438 90 90 GLU C C 178.57 0.4 1 439 90 90 GLU CA C 58.54 0.4 1 440 90 90 GLU CB C 30.06 0.4 1 441 90 90 GLU N N 118.86 0.2 1 442 91 91 ARG H H 7.13 0.04 1 443 91 91 ARG C C 177.43 0.4 1 444 91 91 ARG CA C 61.31 0.4 1 445 91 91 ARG CB C 31.09 0.4 1 446 91 91 ARG N N 117.00 0.2 1 447 92 92 GLU H H 8.28 0.04 1 448 92 92 GLU C C 179.96 0.4 1 449 92 92 GLU CA C 59.80 0.4 1 450 92 92 GLU CB C 29.64 0.4 1 451 92 92 GLU N N 117.71 0.2 1 452 93 93 ASP H H 8.19 0.04 1 453 93 93 ASP C C 177.58 0.4 1 454 93 93 ASP CA C 58.16 0.4 1 455 93 93 ASP CB C 39.52 0.4 1 456 93 93 ASP N N 122.68 0.2 1 457 94 94 LEU H H 7.95 0.04 1 458 94 94 LEU C C 178.24 0.4 1 459 94 94 LEU CA C 58.06 0.4 1 460 94 94 LEU CB C 41.11 0.4 1 461 94 94 LEU N N 120.72 0.2 1 462 95 95 ILE H H 8.42 0.04 1 463 95 95 ILE C C 176.18 0.4 1 464 95 95 ILE CA C 66.28 0.4 1 465 95 95 ILE CB C 37.41 0.4 1 466 95 95 ILE N N 119.45 0.2 1 467 96 96 ALA H H 7.79 0.04 1 468 96 96 ALA C C 180.73 0.4 1 469 96 96 ALA CA C 55.06 0.4 1 470 96 96 ALA CB C 17.27 0.4 1 471 96 96 ALA N N 122.84 0.2 1 472 97 97 TYR H H 7.93 0.04 1 473 97 97 TYR C C 176.32 0.4 1 474 97 97 TYR CA C 61.64 0.4 1 475 97 97 TYR CB C 37.30 0.4 1 476 97 97 TYR N N 117.85 0.2 1 477 98 98 LEU H H 8.74 0.04 1 478 98 98 LEU C C 179.21 0.4 1 479 98 98 LEU CA C 57.66 0.4 1 480 98 98 LEU CB C 41.65 0.4 1 481 98 98 LEU N N 118.85 0.2 1 482 99 99 LYS H H 8.83 0.04 1 483 99 99 LYS C C 176.80 0.4 1 484 99 99 LYS CA C 59.34 0.4 1 485 99 99 LYS CB C 32.01 0.4 1 486 99 99 LYS N N 123.79 0.2 1 487 100 100 LYS H H 6.74 0.04 1 488 100 100 LYS C C 178.77 0.4 1 489 100 100 LYS CA C 58.08 0.4 1 490 100 100 LYS CB C 33.49 0.4 1 491 100 100 LYS N N 116.99 0.2 1 492 101 101 ALA H H 8.62 0.04 1 493 101 101 ALA C C 180.01 0.4 1 494 101 101 ALA CA C 54.83 0.4 1 495 101 101 ALA CB C 18.97 0.4 1 496 101 101 ALA N N 119.54 0.2 1 497 102 102 THR H H 7.96 0.04 1 498 102 102 THR C C 173.46 0.4 1 499 102 102 THR CA C 62.52 0.4 1 500 102 102 THR CB C 69.74 0.4 1 501 102 102 THR N N 102.10 0.2 1 502 103 103 ASN H H 7.12 0.04 1 503 103 103 ASN HD21 H 6.42 0.04 2 504 103 103 ASN HD22 H 7.91 0.04 2 505 103 103 ASN C C 174.10 0.4 1 506 103 103 ASN CA C 52.85 0.4 1 507 103 103 ASN CB C 41.68 0.4 1 508 103 103 ASN CG C 177.72 0.4 1 509 103 103 ASN N N 118.67 0.2 1 510 103 103 ASN ND2 N 114.31 0.2 1 511 104 104 GLU H H 7.38 0.04 1 512 104 104 GLU CA C 58.14 0.4 1 513 104 104 GLU CB C 31.30 0.4 1 514 104 104 GLU N N 125.02 0.2 1 stop_ save_ save_hCc_ox_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 9.47 0.04 1 2 2 2 ASP N N 125.17 0.2 1 3 3 3 VAL H H 8.56 0.04 1 4 3 3 VAL N N 124.06 0.2 1 5 4 4 GLU H H 8.08 0.04 1 6 4 4 GLU N N 120.39 0.2 1 7 5 5 LYS H H 8.03 0.04 1 8 5 5 LYS N N 121.13 0.2 1 9 6 6 GLY H H 8.60 0.04 1 10 6 6 GLY N N 107.24 0.2 1 11 7 7 LYS H H 7.99 0.04 1 12 7 7 LYS N N 124.16 0.2 1 13 8 8 LYS H H 6.92 0.04 1 14 8 8 LYS N N 117.11 0.2 1 15 9 9 ILE H H 7.51 0.04 1 16 9 9 ILE N N 119.08 0.2 1 17 10 10 PHE H H 8.39 0.04 1 18 10 10 PHE N N 120.95 0.2 1 19 11 11 VAL H H 8.86 0.04 1 20 11 11 VAL N N 121.48 0.2 1 21 12 12 GLN H H 7.81 0.04 1 22 12 12 GLN HE21 H 6.74 0.04 2 23 12 12 GLN HE22 H 7.34 0.04 2 24 12 12 GLN N N 117.42 0.2 1 25 12 12 GLN NE2 N 111.18 0.2 1 26 13 13 LYS H H 8.46 0.04 1 27 13 13 LYS N N 112.57 0.2 1 28 14 14 CYS H H 8.09 0.04 1 29 14 14 CYS N N 115.05 0.2 1 30 15 15 ALA H H 8.07 0.04 1 31 15 15 ALA N N 123.36 0.2 1 32 16 16 GLN H H 9.86 0.04 1 33 16 16 GLN HE21 H 6.90 0.04 2 34 16 16 GLN HE22 H 7.59 0.04 2 35 16 16 GLN N N 117.43 0.2 1 36 16 16 GLN NE2 N 111.58 0.2 1 37 17 17 CYS H H 9.52 0.04 1 38 17 17 CYS N N 114.20 0.2 1 39 18 18 HIS H H 10.77 0.04 1 40 18 18 HIS N N 118.44 0.2 1 41 19 19 THR H H 10.54 0.04 1 42 19 19 THR N N 113.81 0.2 1 43 20 20 VAL H H 8.83 0.04 1 44 20 20 VAL N N 111.70 0.2 1 45 22 22 LYS H H 9.08 0.04 1 46 22 22 LYS N N 126.70 0.2 1 47 23 23 GLY H H 9.36 0.04 1 48 23 23 GLY N N 117.61 0.2 1 49 24 24 GLY H H 8.20 0.04 1 50 24 24 GLY N N 107.77 0.2 1 51 25 25 LYS H H 8.77 0.04 1 52 25 25 LYS N N 119.03 0.2 1 53 26 26 HIS H H 8.80 0.04 1 54 26 26 HIS N N 122.13 0.2 1 55 27 27 LYS H H 8.16 0.04 1 56 27 27 LYS N N 126.15 0.2 1 57 29 29 GLY H H 6.96 0.04 1 58 29 29 GLY N N 99.85 0.2 1 59 31 31 ASN H H 11.55 0.04 1 60 31 31 ASN HD21 H 8.08 0.04 2 61 31 31 ASN HD22 H 8.93 0.04 2 62 31 31 ASN N N 127.24 0.2 1 63 31 31 ASN ND2 N 115.45 0.2 1 64 32 32 LEU H H 9.52 0.04 1 65 32 32 LEU N N 122.08 0.2 1 66 33 33 HIS H H 8.15 0.04 1 67 33 33 HIS N N 120.03 0.2 1 68 34 34 GLY H H 9.01 0.04 1 69 34 34 GLY N N 115.13 0.2 1 70 35 35 LEU H H 7.09 0.04 1 71 35 35 LEU N N 117.37 0.2 1 72 36 36 PHE H H 8.61 0.04 1 73 36 36 PHE N N 112.41 0.2 1 74 37 37 GLY H H 9.28 0.04 1 75 37 37 GLY N N 111.52 0.2 1 76 38 38 ARG H H 8.18 0.04 1 77 38 38 ARG N N 123.86 0.2 1 78 39 39 LYS H H 8.06 0.04 1 79 39 39 LYS N N 121.31 0.2 1 80 40 40 THR H H 7.54 0.04 1 81 40 40 THR N N 109.21 0.2 1 82 41 41 GLY H H 9.16 0.04 1 83 41 41 GLY N N 109.71 0.2 1 84 42 42 GLN H H 7.71 0.04 1 85 42 42 GLN HE21 H 6.85 0.04 2 86 42 42 GLN HE22 H 7.41 0.04 2 87 42 42 GLN N N 113.16 0.2 1 88 42 42 GLN NE2 N 113.69 0.2 1 89 43 43 ALA H H 8.05 0.04 1 90 43 43 ALA N N 125.54 0.2 1 91 45 45 GLY H H 8.94 0.04 1 92 45 45 GLY N N 111.73 0.2 1 93 46 46 PHE H H 6.86 0.04 1 94 46 46 PHE N N 119.75 0.2 1 95 47 47 THR H H 6.70 0.04 1 96 47 47 THR N N 123.66 0.2 1 97 48 48 TYR H H 7.97 0.04 1 98 48 48 TYR N N 126.65 0.2 1 99 49 49 THR H H 9.64 0.04 1 100 49 49 THR N N 112.63 0.2 1 101 50 50 ASP H H 8.83 0.04 1 102 50 50 ASP N N 122.77 0.2 1 103 51 51 ALA H H 8.04 0.04 1 104 51 51 ALA N N 119.80 0.2 1 105 52 52 ASN H H 8.55 0.04 1 106 52 52 ASN HD21 H 7.32 0.04 2 107 52 52 ASN HD22 H 7.82 0.04 2 108 52 52 ASN N N 117.23 0.2 1 109 52 52 ASN ND2 N 109.90 0.2 1 110 53 53 LYS H H 8.62 0.04 1 111 53 53 LYS N N 121.38 0.2 1 112 54 54 ASN H H 8.18 0.04 1 113 54 54 ASN HD21 H 6.98 0.04 2 114 54 54 ASN HD22 H 7.43 0.04 2 115 54 54 ASN N N 112.87 0.2 1 116 54 54 ASN ND2 N 112.34 0.2 1 117 55 55 LYS H H 7.02 0.04 1 118 55 55 LYS N N 121.59 0.2 1 119 56 56 GLY H H 7.81 0.04 1 120 56 56 GLY N N 103.08 0.2 1 121 57 57 ILE H H 6.54 0.04 1 122 57 57 ILE N N 111.38 0.2 1 123 58 58 THR H H 8.21 0.04 1 124 58 58 THR N N 116.23 0.2 1 125 59 59 TRP H H 8.74 0.04 1 126 59 59 TRP N N 129.26 0.2 1 127 60 60 LYS H H 7.99 0.04 1 128 60 60 LYS N N 120.18 0.2 1 129 61 61 GLU H H 10.55 0.04 1 130 61 61 GLU N N 123.03 0.2 1 131 62 62 GLU H H 9.58 0.04 1 132 62 62 GLU N N 114.65 0.2 1 133 63 63 THR H H 7.04 0.04 1 134 63 63 THR N N 108.48 0.2 1 135 64 64 LEU H H 8.50 0.04 1 136 64 64 LEU N N 122.18 0.2 1 137 65 65 MET H H 8.22 0.04 1 138 65 65 MET N N 118.45 0.2 1 139 66 66 GLU H H 6.63 0.04 1 140 66 66 GLU N N 117.69 0.2 1 141 67 67 TYR H H 8.06 0.04 1 142 67 67 TYR N N 121.29 0.2 1 143 68 68 LEU H H 8.07 0.04 1 144 68 68 LEU N N 111.02 0.2 1 145 69 69 GLU H H 6.81 0.04 1 146 69 69 GLU N N 119.01 0.2 1 147 70 70 ASN H H 6.65 0.04 1 148 70 70 ASN HD21 H 7.00 0.04 2 149 70 70 ASN HD22 H 8.00 0.04 2 150 70 70 ASN N N 105.63 0.2 1 151 70 70 ASN ND2 N 112.03 0.2 1 152 72 72 LYS H H 9.34 0.04 1 153 72 72 LYS N N 115.61 0.2 1 154 73 73 LYS H H 7.78 0.04 1 155 73 73 LYS N N 119.46 0.2 1 156 74 74 TYR H H 8.11 0.04 1 157 74 74 TYR N N 120.47 0.2 1 158 75 75 ILE H H 9.41 0.04 1 159 75 75 ILE N N 115.07 0.2 1 160 77 77 GLY H H 9.28 0.04 1 161 77 77 GLY N N 111.52 0.2 1 162 78 78 THR H H 9.00 0.04 1 163 78 78 THR N N 115.13 0.2 1 164 79 79 LYS H H 8.23 0.04 1 165 79 79 LYS N N 123.64 0.2 1 166 80 80 MET H H 9.17 0.04 1 167 80 80 MET N N 122.76 0.2 1 168 81 81 ILE H H 8.49 0.04 1 169 81 81 ILE N N 135.23 0.2 1 170 82 82 PHE H H 8.88 0.04 1 171 82 82 PHE N N 126.23 0.2 1 172 83 83 ALA H H 8.41 0.04 1 173 83 83 ALA N N 130.92 0.2 1 174 85 85 ILE H H 7.97 0.04 1 175 85 85 ILE N N 120.78 0.2 1 176 86 86 LYS H H 8.37 0.04 1 177 86 86 LYS N N 127.58 0.2 1 178 87 87 LYS H H 8.18 0.04 1 179 87 87 LYS N N 120.11 0.2 1 180 88 88 LYS H H 8.72 0.04 1 181 88 88 LYS N N 129.50 0.2 1 182 89 89 THR H H 8.24 0.04 1 183 89 89 THR N N 110.03 0.2 1 184 90 90 GLU H H 6.11 0.04 1 185 90 90 GLU N N 119.01 0.2 1 186 91 91 ARG H H 7.14 0.04 1 187 91 91 ARG N N 117.05 0.2 1 188 92 92 GLU H H 8.27 0.04 1 189 92 92 GLU N N 117.80 0.2 1 190 93 93 ASP H H 8.20 0.04 1 191 93 93 ASP N N 122.78 0.2 1 192 94 94 LEU H H 7.96 0.04 1 193 94 94 LEU N N 120.79 0.2 1 194 95 95 ILE H H 8.41 0.04 1 195 95 95 ILE N N 119.52 0.2 1 196 96 96 ALA H H 7.79 0.04 1 197 96 96 ALA N N 122.89 0.2 1 198 97 97 TYR H H 7.93 0.04 1 199 97 97 TYR N N 117.92 0.2 1 200 98 98 LEU H H 8.74 0.04 1 201 98 98 LEU N N 118.89 0.2 1 202 99 99 LYS H H 8.83 0.04 1 203 99 99 LYS N N 123.83 0.2 1 204 100 100 LYS H H 6.74 0.04 1 205 100 100 LYS N N 117.03 0.2 1 206 101 101 ALA H H 8.62 0.04 1 207 101 101 ALA N N 119.59 0.2 1 208 102 102 THR H H 7.94 0.04 1 209 102 102 THR N N 102.12 0.2 1 210 103 103 ASN H H 7.12 0.04 1 211 103 103 ASN HD21 H 6.42 0.04 2 212 103 103 ASN HD22 H 7.90 0.04 2 213 103 103 ASN N N 118.66 0.2 1 214 103 103 ASN ND2 N 114.26 0.2 1 215 104 104 GLU H H 7.38 0.04 1 216 104 104 GLU N N 125.07 0.2 1 stop_ save_