data_7390 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution model of crosslinked complex of cytochrome c and adrenodoxin ; _BMRB_accession_number 7390 _BMRB_flat_file_name bmr7390.str _Entry_type original _Submission_date 2007-06-12 _Accession_date 2007-06-12 _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 Xu Xingfu . . 2 Reinle Wolfgang . . 3 Hannemann Frank . . 4 Konarev Peter V. . 5 Svergun Dmitri I. . 6 Bernhardt Rita . . 7 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 "15N chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15301 'oxidized form' stop_ _Original_release_date 2008-06-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamics in a pure encounter complex of two proteins studied by solution scattering and paramagnetic NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18439013 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xingfu . . 2 Reinle Wolfgang . . 3 Hannemann Frank . . 4 Konarev Peter V. . 5 Svergun Dmitri I. . 6 Bernhardt Rita . . 7 Ubbink Marcellus . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 130 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6395 _Page_last 6403 _Year 2008 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Reference1 _Saveframe_category citation _Citation_full . _Citation_title 'HIGH-RESOLUTION REFINEMENT OF YEAST ISO-1-CYTOCHROME C AND COMPARISONS WITH OTHER EUKARYOTIC CYTOCHROMES C' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Louie Gordon V. . 2 Brayer Gary D. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 214 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 527 _Page_last 555 _Year 1990 _Details . save_ save_Reference2 _Saveframe_category citation _Citation_full . _Citation_title 'New aspects of electron transfer revealed by the crystal structure of a truncated bovine adrenodoxin, Adx(4-1080' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9551550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muller Alexander . . 2 Muller Jurgen J. . 3 Muller Yves A. . 4 Uhlmann Heike . . 5 Bernhardt Rita . . 6 Heinemann Udo . . stop_ _Journal_abbreviation Structure _Journal_name_full . _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 269 _Page_last 280 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CcV28C_AdxL80C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CcV28C $Cytc AdxL80C $Adx 'HEME C' $HEC 'FE2/S2 (INORGANIC) CLUSTER' $FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details 'reduced form' save_ ######################## # Monomeric polymers # ######################## save_Cytc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cytc _Molecular_mass . _Mol_thiol_state 'disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKCGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPKKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 THR 2 -3 GLU 3 -2 PHE 4 -1 LYS 5 0 ALA 6 1 GLY 7 2 SER 8 3 ALA 9 4 LYS 10 5 LYS 11 6 GLY 12 7 ALA 13 8 THR 14 9 LEU 15 10 PHE 16 11 LYS 17 12 THR 18 13 ARG 19 14 CYS 20 15 LEU 21 16 GLN 22 17 CYS 23 18 HIS 24 19 THR 25 20 VAL 26 21 GLU 27 22 LYS 28 23 GLY 29 24 GLY 30 25 PRO 31 26 HIS 32 27 LYS 33 28 CYS 34 29 GLY 35 30 PRO 36 31 ASN 37 32 LEU 38 33 HIS 39 34 GLY 40 35 ILE 41 36 PHE 42 37 GLY 43 38 ARG 44 39 HIS 45 40 SER 46 41 GLY 47 42 GLN 48 43 ALA 49 44 GLU 50 45 GLY 51 46 TYR 52 47 SER 53 48 TYR 54 49 THR 55 50 ASP 56 51 ALA 57 52 ASN 58 53 ILE 59 54 LYS 60 55 LYS 61 56 ASN 62 57 VAL 63 58 LEU 64 59 TRP 65 60 ASP 66 61 GLU 67 62 ASN 68 63 ASN 69 64 MET 70 65 SER 71 66 GLU 72 67 TYR 73 68 LEU 74 69 THR 75 70 ASN 76 71 PRO 77 72 LYS 78 73 LYS 79 74 TYR 80 75 ILE 81 76 PRO 82 77 GLY 83 78 THR 84 79 LYS 85 80 MET 86 81 ALA 87 82 PHE 88 83 GLY 89 84 GLY 90 85 LEU 91 86 LYS 92 87 LYS 93 88 GLU 94 89 LYS 95 90 ASP 96 91 ARG 97 92 ASN 98 93 ASP 99 94 LEU 100 95 ILE 101 96 THR 102 97 TYR 103 98 LEU 104 99 LYS 105 100 LYS 106 101 ALA 107 102 THR 108 103 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 1YCC 'Cyt c' . . . . . stop_ save_ save_Adx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Adx _Molecular_mass . _Mol_thiol_state 'disulfide and other bound' _Details . _Residue_count 105 _Mol_residue_sequence ; EDKITVHFINRDGETLTTKG KIGDSLLDVVVQNNLDIDGF GACEGTLACSTCHLIFEQHI FEKLEAITDEENDMLDCAYG LTDRSRLGCQISLTKAMDNM TVRVP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLU 2 5 ASP 3 6 LYS 4 7 ILE 5 8 THR 6 9 VAL 7 10 HIS 8 11 PHE 9 12 ILE 10 13 ASN 11 14 ARG 12 15 ASP 13 16 GLY 14 17 GLU 15 18 THR 16 19 LEU 17 20 THR 18 21 THR 19 22 LYS 20 23 GLY 21 24 LYS 22 25 ILE 23 26 GLY 24 27 ASP 25 28 SER 26 29 LEU 27 30 LEU 28 31 ASP 29 32 VAL 30 33 VAL 31 34 VAL 32 35 GLN 33 36 ASN 34 37 ASN 35 38 LEU 36 39 ASP 37 40 ILE 38 41 ASP 39 42 GLY 40 43 PHE 41 44 GLY 42 45 ALA 43 46 CYS 44 47 GLU 45 48 GLY 46 49 THR 47 50 LEU 48 51 ALA 49 52 CYS 50 53 SER 51 54 THR 52 55 CYS 53 56 HIS 54 57 LEU 55 58 ILE 56 59 PHE 57 60 GLU 58 61 GLN 59 62 HIS 60 63 ILE 61 64 PHE 62 65 GLU 63 66 LYS 64 67 LEU 65 68 GLU 66 69 ALA 67 70 ILE 68 71 THR 69 72 ASP 70 73 GLU 71 74 GLU 72 75 ASN 73 76 ASP 74 77 MET 75 78 LEU 76 79 ASP 77 80 CYS 78 81 ALA 79 82 TYR 80 83 GLY 81 84 LEU 82 85 THR 83 86 ASP 84 87 ARG 85 88 SER 86 89 ARG 87 90 LEU 88 91 GLY 89 92 CYS 90 93 GLN 91 94 ILE 92 95 SER 93 96 LEU 94 97 THR 95 98 LYS 96 99 ALA 97 100 MET 98 101 ASP 99 102 ASN 100 103 MET 101 104 THR 102 105 VAL 103 106 ARG 104 107 VAL 105 108 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 1AYF Adx . . . . . 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 Fri Oct 14 14:19:43 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_ save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:20:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? 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 $Cytc 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae $Adx cow 9913 Eukaryota Metazoa Bos taurus 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 $Cytc 'recombinant technology' . Escherichia coli BL21 PUCcc $Adx 'recombinant technology' . Escherichia coli HB101 'PKKHC, PMIXT' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CcV28C_AdxL80C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cytc . mM 0.2 0.6 '[U-98% 15N]' $Adx . mM 0.2 0.6 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' stop_ save_ save_AdxL80C_CcV28C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Adx . mM 0.2 0.6 '[U-98% 15N]' $Cytc . mM 0.2 0.6 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' stop_ save_ save_CcV28C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cytc 1.0 mM '[U-98% 15N]' DTT 5 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_AdxL80C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Adx . mM 0.5 0.8 '[U-98% 15N]' DTT 5 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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 $CcV28C_AdxL80C save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AdxL80C_CcV28C save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CcV28C_AdxL80C save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AdxL80C_CcV28C save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CcV28C save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AdxL80C save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AdxL80C save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $AdxL80C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 285 . 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' 0.4 . M pH 7.4 . pH pressure 1 . atm temperature 301 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Adx_reduced_CL _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $AdxL80C_CcV28C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AdxL80C _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 5 2 ASP H H 8.269 0.005 1 2 5 2 ASP N N 121.37 0.1 1 3 6 3 LYS H H 7.761 0.005 1 4 6 3 LYS N N 118.65 0.1 1 5 7 4 ILE H H 8.744 0.005 1 6 7 4 ILE N N 117.16 0.1 1 7 8 5 THR H H 8.536 0.005 1 8 8 5 THR N N 120.58 0.1 1 9 9 6 VAL H H 8.350 0.005 1 10 9 6 VAL N N 124.06 0.1 1 11 10 7 HIS H H 8.323 0.005 1 12 10 7 HIS N N 124.74 0.1 1 13 11 8 PHE H H 9.410 0.005 1 14 11 8 PHE N N 121.91 0.1 1 15 12 9 ILE H H 8.928 0.005 1 16 12 9 ILE N N 122.54 0.1 1 17 13 10 ASN H H 8.714 0.005 1 18 13 10 ASN N N 124.61 0.1 1 19 14 11 ARG H H 8.367 0.005 1 20 14 11 ARG N N 119.28 0.1 1 21 15 12 ASP H H 7.529 0.005 1 22 15 12 ASP N N 116.02 0.1 1 23 16 13 GLY H H 7.994 0.005 1 24 16 13 GLY N N 107.93 0.1 1 25 17 14 GLU H H 7.868 0.005 1 26 17 14 GLU N N 122.07 0.1 1 27 18 15 THR H H 8.518 0.005 1 28 18 15 THR N N 118.55 0.1 1 29 19 16 LEU H H 9.847 0.005 1 30 19 16 LEU N N 130.90 0.1 1 31 20 17 THR H H 8.677 0.005 1 32 20 17 THR N N 122.41 0.1 1 33 21 18 THR H H 8.637 0.005 1 34 21 18 THR N N 122.34 0.1 1 35 22 19 LYS H H 7.799 0.005 1 36 22 19 LYS N N 117.76 0.1 1 37 23 20 GLY H H 8.637 0.005 1 38 23 20 GLY N N 106.54 0.1 1 39 24 21 LYS H H 8.682 0.005 1 40 24 21 LYS N N 121.39 0.1 1 41 25 22 ILE H H 8.162 0.005 1 42 25 22 ILE N N 122.41 0.1 1 43 26 23 GLY H H 8.553 0.005 1 44 26 23 GLY N N 116.35 0.1 1 45 27 24 ASP H H 8.009 0.005 1 46 27 24 ASP N N 122.88 0.1 1 47 28 25 SER H H 9.517 0.005 1 48 28 25 SER N N 117.35 0.1 1 49 29 26 LEU H H 7.897 0.005 1 50 29 26 LEU N N 118.19 0.1 1 51 31 28 ASP H H 7.710 0.005 1 52 31 28 ASP N N 120.37 0.1 1 53 32 29 VAL H H 7.577 0.005 1 54 32 29 VAL N N 116.41 0.1 1 55 33 30 VAL H H 7.143 0.005 1 56 33 30 VAL N N 120.47 0.1 1 57 34 31 VAL H H 8.276 0.005 1 58 34 31 VAL N N 117.88 0.1 1 59 35 32 GLN H H 8.988 0.005 1 60 35 32 GLN N N 118.11 0.1 1 61 36 33 ASN H H 6.903 0.005 1 62 36 33 ASN N N 111.70 0.1 1 63 37 34 ASN H H 7.628 0.005 1 64 37 34 ASN N N 116.74 0.1 1 65 38 35 LEU H H 7.595 0.005 1 66 38 35 LEU N N 114.93 0.1 1 67 39 36 ASP H H 8.419 0.005 1 68 39 36 ASP N N 122.42 0.1 1 69 40 37 ILE H H 7.400 0.005 1 70 40 37 ILE N N 123.23 0.1 1 71 41 38 ASP H H 8.337 0.005 1 72 41 38 ASP N N 127.11 0.1 1 73 42 39 GLY H H 8.865 0.005 1 74 42 39 GLY N N 113.83 0.1 1 75 43 40 PHE H H 7.463 0.005 1 76 43 40 PHE N N 120.59 0.1 1 77 58 55 ILE H H 8.448 0.005 1 78 58 55 ILE N N 119.04 0.1 1 79 59 56 PHE H H 8.535 0.005 1 80 59 56 PHE N N 127.68 0.1 1 81 60 57 GLU H H 9.068 0.005 1 82 60 57 GLU N N 118.97 0.1 1 83 61 58 GLN H H 9.451 0.005 1 84 61 58 GLN N N 125.10 0.1 1 85 62 59 HIS H H 8.242 0.005 1 86 62 59 HIS N N 112.18 0.1 1 87 63 60 ILE H H 6.133 0.005 1 88 63 60 ILE N N 119.27 0.1 1 89 64 61 PHE H H 8.511 0.005 1 90 64 61 PHE N N 119.66 0.1 1 91 65 62 GLU H H 7.806 0.005 1 92 65 62 GLU N N 112.54 0.1 1 93 66 63 LYS H H 7.167 0.005 1 94 66 63 LYS N N 116.46 0.1 1 95 67 64 LEU H H 6.552 0.005 1 96 67 64 LEU N N 118.86 0.1 1 97 68 65 GLU H H 9.135 0.005 1 98 68 65 GLU N N 121.95 0.1 1 99 69 66 ALA H H 8.083 0.005 1 100 69 66 ALA N N 123.49 0.1 1 101 70 67 ILE H H 8.323 0.005 1 102 70 67 ILE N N 124.63 0.1 1 103 71 68 THR H H 7.720 0.005 1 104 71 68 THR N N 117.36 0.1 1 105 72 69 ASP H H 8.815 0.005 1 106 72 69 ASP N N 121.88 0.1 1 107 73 70 GLU H H 8.796 0.005 1 108 73 70 GLU N N 117.21 0.1 1 109 74 71 GLU H H 7.292 0.005 1 110 74 71 GLU N N 119.11 0.1 1 111 75 72 ASN H H 8.225 0.005 1 112 75 72 ASN N N 117.90 0.1 1 113 76 73 ASP H H 8.327 0.005 1 114 76 73 ASP N N 117.41 0.1 1 115 77 74 MET H H 7.201 0.005 1 116 77 74 MET N N 116.92 0.1 1 117 80 77 CYS H H 6.849 0.005 1 118 80 77 CYS N N 117.45 0.1 1 119 82 79 TYR H H 8.306 0.005 1 120 82 79 TYR N N 122.60 0.1 1 121 83 80 GLY H H 8.538 0.005 1 122 83 80 GLY N N 113.37 0.1 1 123 85 82 THR H H 8.722 0.005 1 124 85 82 THR N N 117.11 0.1 1 125 86 83 ASP H H 8.373 0.005 1 126 86 83 ASP N N 117.08 0.1 1 127 87 84 ARG H H 7.975 0.005 1 128 87 84 ARG N N 119.71 0.1 1 129 88 85 SER H H 6.739 0.005 1 130 88 85 SER N N 119.27 0.1 1 131 89 86 ARG H H 9.030 0.005 1 132 89 86 ARG N N 116.73 0.1 1 133 95 92 SER H H 7.864 0.005 1 134 95 92 SER N N 120.63 0.1 1 135 96 93 LEU H H 8.885 0.005 1 136 96 93 LEU N N 121.47 0.1 1 137 97 94 THR H H 7.638 0.005 1 138 97 94 THR N N 113.52 0.1 1 139 98 95 LYS H H 8.887 0.005 1 140 98 95 LYS N N 120.07 0.1 1 141 99 96 ALA H H 7.714 0.005 1 142 99 96 ALA N N 119.51 0.1 1 143 100 97 MET H H 7.424 0.005 1 144 100 97 MET N N 115.24 0.1 1 145 101 98 ASP H H 7.126 0.005 1 146 101 98 ASP N N 117.64 0.1 1 147 102 99 ASN H H 9.899 0.005 1 148 102 99 ASN N N 122.70 0.1 1 149 103 100 MET H H 8.261 0.005 1 150 103 100 MET N N 117.67 0.1 1 151 104 101 THR H H 8.374 0.005 1 152 104 101 THR N N 116.03 0.1 1 153 105 102 VAL H H 8.918 0.005 1 154 105 102 VAL N N 121.96 0.1 1 155 106 103 ARG H H 8.212 0.005 1 156 106 103 ARG N N 120.56 0.1 1 157 107 104 VAL H H 8.289 0.005 1 158 107 104 VAL N N 125.55 0.1 1 stop_ save_ save_Cc_reduced_CL _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $CcV28C_AdxL80C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CcV28C _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 7 SER H H 9.426 0.005 1 2 2 7 SER N N 120.31 0.1 1 3 6 11 GLY H H 8.723 0.005 1 4 6 11 GLY N N 107.70 0.1 1 5 7 12 ALA H H 7.962 0.005 1 6 7 12 ALA N N 124.81 0.1 1 7 9 14 LEU H H 7.901 0.005 1 8 9 14 LEU N N 123.73 0.1 1 9 10 15 PHE H H 8.737 0.005 1 10 10 15 PHE N N 120.23 0.1 1 11 15 20 LEU H H 7.148 0.005 1 12 15 20 LEU N N 121.31 0.1 1 13 16 21 GLN H H 8.543 0.005 1 14 16 21 GLN N N 116.01 0.1 1 15 18 23 HIS H H 6.323 0.005 1 16 18 23 HIS N N 115.46 0.1 1 17 19 24 THR H H 7.155 0.005 1 18 19 24 THR N N 105.86 0.1 1 19 20 25 VAL H H 7.254 0.005 1 20 20 25 VAL N N 108.18 0.1 1 21 22 27 LYS H H 8.570 0.005 1 22 22 27 LYS N N 125.44 0.1 1 23 23 28 GLY H H 9.156 0.005 1 24 23 28 GLY N N 117.93 0.1 1 25 24 29 GLY H H 7.772 0.005 1 26 24 29 GLY N N 108.25 0.1 1 27 27 32 LYS H H 7.608 0.005 1 28 27 32 LYS N N 125.53 0.1 1 29 31 36 ASN H H 10.563 0.005 1 30 31 36 ASN N N 124.44 0.1 1 31 32 37 LEU H H 7.664 0.005 1 32 32 37 LEU N N 121.17 0.1 1 33 37 42 GLY H H 8.600 0.005 1 34 37 42 GLY N N 109.93 0.1 1 35 39 44 HIS H H 7.799 0.005 1 36 39 44 HIS N N 115.45 0.1 1 37 40 45 SER H H 8.518 0.005 1 38 40 45 SER N N 115.25 0.1 1 39 41 46 GLY H H 8.115 0.005 1 40 41 46 GLY N N 113.00 0.1 1 41 43 48 ALA H H 8.530 0.005 1 42 43 48 ALA N N 125.44 0.1 1 43 44 49 GLU H H 8.690 0.005 1 44 44 49 GLU N N 125.17 0.1 1 45 46 51 TYR H H 6.948 0.005 1 46 46 51 TYR N N 119.71 0.1 1 47 47 52 SER H H 6.952 0.005 1 48 47 52 SER N N 122.71 0.1 1 49 48 53 TYR H H 8.069 0.005 1 50 48 53 TYR N N 125.29 0.1 1 51 49 54 THR H H 10.162 0.005 1 52 49 54 THR N N 112.71 0.1 1 53 50 55 ASP H H 8.619 0.005 1 54 50 55 ASP N N 120.36 0.1 1 55 51 56 ALA H H 7.663 0.005 1 56 51 56 ALA N N 118.86 0.1 1 57 52 57 ASN H H 8.161 0.005 1 58 52 57 ASN N N 119.00 0.1 1 59 53 58 ILE H H 7.522 0.005 1 60 53 58 ILE N N 120.37 0.1 1 61 54 59 LYS H H 8.997 0.005 1 62 54 59 LYS N N 118.74 0.1 1 63 55 60 LYS H H 7.314 0.005 1 64 55 60 LYS N N 119.29 0.1 1 65 56 61 ASN H H 6.833 0.005 1 66 56 61 ASN N N 112.48 0.1 1 67 57 62 VAL H H 7.196 0.005 1 68 57 62 VAL N N 115.66 0.1 1 69 58 63 LEU H H 8.167 0.005 1 70 58 63 LEU N N 128.07 0.1 1 71 59 64 TRP H H 7.779 0.005 1 72 59 64 TRP N N 128.85 0.1 1 73 61 66 GLU H H 10.133 0.005 1 74 61 66 GLU N N 116.75 0.1 1 75 62 67 ASN H H 8.111 0.005 1 76 62 67 ASN N N 115.68 0.1 1 77 63 68 ASN H H 9.416 0.005 1 78 63 68 ASN N N 121.91 0.1 1 79 64 69 MET H H 8.842 0.005 1 80 64 69 MET N N 121.32 0.1 1 81 65 70 SER H H 7.686 0.005 1 82 65 70 SER N N 113.74 0.1 1 83 66 71 GLU H H 7.630 0.005 1 84 66 71 GLU N N 120.54 0.1 1 85 67 72 TYR H H 8.266 0.005 1 86 67 72 TYR N N 121.59 0.1 1 87 69 74 THR H H 7.138 0.005 1 88 69 74 THR N N 115.65 0.1 1 89 70 75 ASN H H 6.063 0.005 1 90 70 75 ASN N N 108.24 0.1 1 91 72 77 LYS H H 7.585 0.005 1 92 72 77 LYS N N 113.20 0.1 1 93 73 78 LYS H H 6.826 0.005 1 94 73 78 LYS N N 117.58 0.1 1 95 74 79 TYR H H 7.211 0.005 1 96 74 79 TYR N N 119.19 0.1 1 97 75 80 ILE H H 8.153 0.005 1 98 75 80 ILE N N 113.34 0.1 1 99 77 82 GLY H H 8.591 0.005 1 100 77 82 GLY N N 111.74 0.1 1 101 78 83 THR H H 8.131 0.005 1 102 78 83 THR N N 114.99 0.1 1 103 82 87 PHE H H 5.823 0.005 1 104 82 87 PHE N N 117.21 0.1 1 105 86 91 LYS H H 8.150 0.005 1 106 86 91 LYS N N 119.72 0.1 1 107 88 93 GLU H H 8.906 0.005 1 108 88 93 GLU N N 129.10 0.1 1 109 91 96 ARG H H 7.411 0.005 1 110 91 96 ARG N N 117.96 0.1 1 111 92 97 ASN H H 8.655 0.005 1 112 92 97 ASN N N 117.70 0.1 1 113 93 98 ASP H H 8.622 0.005 1 114 93 98 ASP N N 125.43 0.1 1 115 94 99 LEU H H 8.525 0.005 1 116 94 99 LEU N N 120.62 0.1 1 117 95 100 ILE H H 9.140 0.005 1 118 95 100 ILE N N 120.13 0.1 1 119 96 101 THR H H 8.122 0.005 1 120 96 101 THR N N 117.60 0.1 1 121 97 102 TYR H H 7.748 0.005 1 122 97 102 TYR N N 119.73 0.1 1 123 98 103 LEU H H 9.273 0.005 1 124 98 103 LEU N N 120.47 0.1 1 125 99 104 LYS H H 8.627 0.005 1 126 99 104 LYS N N 120.67 0.1 1 127 100 105 LYS H H 6.389 0.005 1 128 100 105 LYS N N 115.30 0.1 1 129 101 106 ALA H H 8.229 0.005 1 130 101 106 ALA N N 119.69 0.1 1 131 102 107 THR H H 7.176 0.005 1 132 102 107 THR N N 102.32 0.1 1 133 103 108 GLU H H 6.606 0.005 1 134 103 108 GLU N N 126.18 0.1 1 stop_ save_