data_18254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N resonance assignments for Pseudomonas aeruginosa apo-azurin ; _BMRB_accession_number 18254 _BMRB_flat_file_name bmr18254.str _Entry_type original _Submission_date 2012-02-10 _Accession_date 2012-02-10 _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 Zaballa Maria-Eugenia . . 2 Abriata Luciano . . 3 Donaire Antonio . . 4 Vila Alejandro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-14 original author . stop_ _Original_release_date 2012-09-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Flexibility of the metal-binding region in apo-cupredoxins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22645370 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zaballa Maria-Eugenia . . 2 Abriata Luciano A. . 3 Donaire Antonio . . 4 Vila Alejandro J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9254 _Page_last 9259 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name apo-azurin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apo-azurin $apo-azurin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apo-azurin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apo-azurin _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; AECSVDIQGNDQMQFNTNAI TVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVV TDGMASGLDKDYLKPDDSRV IAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSAL MKGTLTLK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 CYS 4 SER 5 VAL 6 ASP 7 ILE 8 GLN 9 GLY 10 ASN 11 ASP 12 GLN 13 MET 14 GLN 15 PHE 16 ASN 17 THR 18 ASN 19 ALA 20 ILE 21 THR 22 VAL 23 ASP 24 LYS 25 SER 26 CYS 27 LYS 28 GLN 29 PHE 30 THR 31 VAL 32 ASN 33 LEU 34 SER 35 HIS 36 PRO 37 GLY 38 ASN 39 LEU 40 PRO 41 LYS 42 ASN 43 VAL 44 MET 45 GLY 46 HIS 47 ASN 48 TRP 49 VAL 50 LEU 51 SER 52 THR 53 ALA 54 ALA 55 ASP 56 MET 57 GLN 58 GLY 59 VAL 60 VAL 61 THR 62 ASP 63 GLY 64 MET 65 ALA 66 SER 67 GLY 68 LEU 69 ASP 70 LYS 71 ASP 72 TYR 73 LEU 74 LYS 75 PRO 76 ASP 77 ASP 78 SER 79 ARG 80 VAL 81 ILE 82 ALA 83 HIS 84 THR 85 LYS 86 LEU 87 ILE 88 GLY 89 SER 90 GLY 91 GLU 92 LYS 93 ASP 94 SER 95 VAL 96 THR 97 PHE 98 ASP 99 VAL 100 SER 101 LYS 102 LEU 103 LYS 104 GLU 105 GLY 106 GLU 107 GLN 108 TYR 109 MET 110 PHE 111 PHE 112 CYS 113 THR 114 PHE 115 PRO 116 GLY 117 HIS 118 SER 119 ALA 120 LEU 121 MET 122 LYS 123 GLY 124 THR 125 LEU 126 THR 127 LEU 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 1210 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1211 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1212 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1213 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1214 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1215 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1216 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1217 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1218 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 1219 azurin 100.00 128 100.00 100.00 3.34e-89 BMRB 4465 "P. Aeruginosa HIs117Gly azurin" 100.00 128 99.22 99.22 9.34e-88 PDB 1AG0 "Structure Of Cys 112 Asp Azurin From Pseudomonas Aeruginosa" 100.00 129 99.22 99.22 1.54e-87 PDB 1AZN "Crystal Structure Of The Azurin Mutant Phe114ala From Pseudomonas Aeruginosa At 2.6 Angstroms Resolution" 100.00 128 99.22 99.22 4.69e-88 PDB 1AZR "Crystal Structure Of Pseudomonas Aeruginosa Zinc Azurin Mutant Asp47asp At 2.4 Angstroms Resolution" 100.00 128 98.44 100.00 7.35e-88 PDB 1AZU "Structural Features Of Azurin At 2.7 Angstroms Resolution" 100.00 128 100.00 100.00 3.34e-89 PDB 1BEX "Structure Of Ruthenium-modified Pseudomonas Aeruginosa Azurin" 100.00 128 100.00 100.00 3.34e-89 PDB 1E5Y "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 5.5" 100.00 128 100.00 100.00 3.34e-89 PDB 1E5Z "Azurin From Pseudomonas Aeruginosa, Reduced Form, Ph 9.0" 100.00 128 100.00 100.00 3.34e-89 PDB 1E65 "Azurin From Pseudomonas Aeruginosa, Apo Form" 100.00 128 100.00 100.00 3.34e-89 PDB 1E67 "Zn-azurin From Pseudomonas Aeruginosa" 100.00 128 100.00 100.00 3.34e-89 PDB 1ETJ "Azurin Mutant With Met 121 Replaced By Glu" 100.00 128 99.22 99.22 4.96e-88 PDB 1EZL "Crystal Structure Of The Disulphide Bond-Deficient Azurin Mutant C3aC26A: HOW IMPORTANT IS THE S-S Bond For Folding And Stabili" 100.00 128 98.44 98.44 3.78e-87 PDB 1GR7 "Crystal Structure Of The Double Mutant Cys3serSER100PRO From Pseudomonas Aeruginosa At 1.8 A Resolution" 100.00 128 97.66 97.66 6.90e-86 PDB 1I53 "Re(I)-Tricarbonly Diimine (Q107h)) Azurin" 100.00 128 97.66 98.44 1.04e-86 PDB 1ILS "X-Ray Crystal Structure The Two Site-Specific Mutants Ile7ser And Phe110ser Of Azurin From Pseudomonas Aeruginosa" 100.00 128 99.22 99.22 4.30e-88 PDB 1ILU "X-Ray Crystal Structure The Two Site-Specific Mutants Ile7ser And Phe110ser Of Azurin From Pseudomonas Aeruginosa" 100.00 128 99.22 99.22 5.65e-88 PDB 1JVL "Azurin Dimer, Covalently Crosslinked Through Bis- Maleimidomethylether" 100.00 128 99.22 99.22 1.10e-87 PDB 1JVO "Azurin Dimer, Crosslinked Via Disulfide Bridge" 100.00 128 99.22 99.22 1.10e-87 PDB 1JZE "Pseudomonas Aeruginosa Azurin Ru(Bpy)2(Im)(His83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1JZF "Pseudomonas Aeruginosa Oxidized Azurin(Cu2+) Ru(Tpy)(Phen) (His83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1JZG "Pseudomonas Aeruginosa Reduced Azurin (Cu1+) Ru(Tpy)(Phen) (His83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1JZH "Pseudomonas Aeruginosa Azurin Ru(tpy)(bpy)(his83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1JZI "Pseudomonas Aeruginosa Azurin Re(Phen)(Co)3(His83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1JZJ "Pseudomonas Aeruginosa Azurin Os(Bpy)2(Im)(His83)" 100.00 128 100.00 100.00 3.34e-89 PDB 1NZR "Crystal Structure Of The Azurin Mutant Nickel-trp48met From Pseudomonas Aeruginosa At 2.2 Angstroms Resolution" 99.22 128 99.21 99.21 5.19e-87 PDB 1VLX "Structure Of Electron Transfer (cobalt-protein)" 100.00 128 100.00 100.00 3.34e-89 PDB 1XB3 "The D62cK74C DOUBLE MUTANT OF PSEUDOMONAS AERUGINOSA AZURIN" 100.00 128 97.66 97.66 3.36e-85 PDB 1XB6 "The K24r Mutant Of Pseudomonas Aeruginosa Azurin" 100.00 128 99.22 100.00 5.58e-89 PDB 1XB8 "Zn Substituted Form Of D62cK74C DOUBLE MUTANT OF PSEUDOMONAS Aeruginosa Azurin" 100.00 128 98.44 98.44 1.69e-86 PDB 2AZU "X-ray Crystal Structure Of The Two Site-specific Mutants His35*gln And His35*leu Of Azurin From Pseudomonas Aeruginosa" 100.00 128 98.44 99.22 2.88e-87 PDB 2FNW "Pseudomonas Aeruginosa E2qH83QM109H-Azurin Re(Phen)(Co)3" 100.00 128 97.66 98.44 2.10e-86 PDB 2GHZ "Crystal Structure Of Azurin Phe114pro Mutant" 100.00 128 99.22 99.22 1.41e-87 PDB 2GI0 "Crystal Structure Of Cu(I) Phe114pro Azurin Mutant" 100.00 128 99.22 99.22 1.41e-87 PDB 2I7S "Crystal Structure Of Re(Phen)(Co)3 (Thr124his)(His83gln) Azurin Cu(Ii) From Pseudomonas Aeruginosa" 100.00 128 97.66 98.44 1.63e-86 PDB 2IDF "P. Aeruginosa Azurin N42c/m64e Double Mutant, Bmme-linked Dimer" 100.00 128 98.44 98.44 1.07e-86 PDB 2IWE "Structure Of A Cavity Mutant (H117g) Of Pseudomonas Aeruginosa Azurin" 100.00 128 99.22 99.22 9.34e-88 PDB 2OJ1 "Disulfide-Linked Dimer Of Azurin N42cM64E DOUBLE MUTANT" 100.00 128 98.44 98.44 1.07e-86 PDB 2TSA "Azurin Mutant M121a" 100.00 128 99.22 99.22 2.69e-88 PDB 2TSB "Azurin Mutant M121a-Azide" 100.00 128 99.22 99.22 2.69e-88 PDB 3AZU "X-ray Crystal Structure Of The Two Site-specific Mutants His35gln And His35leu Of Azurin From Pseudomonas Aeruginosa" 100.00 128 98.44 99.22 1.14e-87 PDB 3FPY "Azurin C112dM121L" 100.00 128 98.44 99.22 5.42e-87 PDB 3FQ1 "Azurin C112dM121I" 100.00 128 98.44 99.22 6.53e-87 PDB 3FQ2 "Azurin C112dM121F" 100.00 128 98.44 98.44 1.15e-86 PDB 3FQY "Azurin C112d" 100.00 128 99.22 99.22 1.54e-87 PDB 3IBO "Pseudomonas Aeruginosa E2qH83QT126H-Azurin Re(Phen)(Co)3" 100.00 128 97.66 98.44 1.63e-86 PDB 3IN0 "Crystal Structure Of The F114pM121Q VARIANT OF PSEUDOMONAS Aeruginosa Azurin In The Cu(Ii) State" 100.00 128 98.44 98.44 1.03e-86 PDB 3IN2 "Crystal Structure Of The N47sM121L VARIANT OF PSEUDOMONAS Aeruginosa Azurin In The Cu(Ii) State" 100.00 128 98.44 100.00 5.84e-88 PDB 3JT2 "Cu(Ii) N47sM121L VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" 100.00 128 98.44 100.00 5.84e-88 PDB 3JTB "Cu(Ii) N47sF114N VARIANT OF PSEUDOMONAS AERUGINOSA AZURIN" 100.00 128 98.44 99.22 4.65e-87 PDB 3N2J "Azurin H117g, Oxidized Form" 100.00 128 99.22 99.22 9.34e-88 PDB 3NP3 "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" 100.00 128 98.44 98.44 2.37e-86 PDB 3NP4 "C112dM121E PSEUDOMONAS AERUGINOSA AZURIN" 100.00 128 98.44 98.44 2.37e-86 PDB 3OQR "C112dM121E AZURIN, PH 10.0" 100.00 128 98.44 98.44 2.37e-86 PDB 3UGE "Silver Metallated Pseudomonas Aeruginosa Azurin At 1.70 A" 100.00 128 100.00 100.00 3.34e-89 PDB 4AZU "Crystal Structure Analysis Of Oxidized Pseudomonas Aeruginosa Azurin At Ph 5.5 And Ph 9.0. A Ph-Induced Conformational Transiti" 100.00 128 100.00 100.00 3.34e-89 PDB 4BWW "Crystal Structure Of Spin Labelled Azurin T21r1" 100.00 131 99.22 99.22 2.16e-88 PDB 4HZ1 "Crystal Structure Of Pseudomonas Aeruginosa Azurin With Iron(Ii) At The Copper-Binding Site." 100.00 128 100.00 100.00 3.34e-89 PDB 4JKN "Mercury Metallated Pseudomonas Aeruginosa Azurin At 1.54 A" 100.00 128 100.00 100.00 3.34e-89 PDB 4KO6 "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" 100.00 128 97.66 99.22 2.39e-87 PDB 4KO7 "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" 100.00 128 97.66 100.00 1.05e-87 PDB 4KO9 "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v95" 100.00 128 98.44 100.00 2.66e-88 PDB 4KOB "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" 100.00 128 98.44 100.00 6.87e-89 PDB 4KOC "Investigating The Functional Significance Of The Interlocked Pair Structural Determinants In Pseudomonas Aeruginosa Azurin (v31" 100.00 128 97.66 100.00 3.77e-88 PDB 4MFH "Crystal Structure Of M121g Azurin" 100.00 128 99.22 99.22 8.19e-88 PDB 4QKT "Azurin Mutant M121em44k With Copper" 100.00 128 98.44 98.44 5.48e-87 PDB 4QLW "Azurin Mutant M121e With Iron" 100.00 128 99.22 99.22 4.96e-88 PDB 5AZU "Crystal Structure Analysis Of Oxidized Pseudomonas Aeruginosa Azurin At Ph 5.5 And Ph 9.0. A Ph-Induced Conformational Transiti" 100.00 128 100.00 100.00 3.34e-89 DBJ BAK87490 "azurin precursor [Pseudomonas aeruginosa NCGM2.S1]" 100.00 148 100.00 100.00 7.27e-90 DBJ BAP24727 "azurin precursor [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 DBJ BAP53499 "azurin precursor [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 DBJ BAQ42761 "azurin precursor [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 DBJ BAR70381 "azurin [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 EMBL CAA30279 "unnamed protein product [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 EMBL CAW30062 "azurin precursor [Pseudomonas aeruginosa LESB58]" 100.00 148 100.00 100.00 7.27e-90 EMBL CCQ86145 "azurin precursor [Pseudomonas aeruginosa 18A]" 100.00 148 100.00 100.00 7.27e-90 EMBL CDH73668 "Azurin [Pseudomonas aeruginosa MH38]" 100.00 148 100.00 100.00 7.27e-90 EMBL CDH79986 "Azurin [Pseudomonas aeruginosa MH27]" 100.00 148 100.00 100.00 7.27e-90 GB AAA25730 "azurin [Pseudomonas aeruginosa]" 100.00 148 100.00 100.00 7.27e-90 GB AAG08307 "azurin precursor [Pseudomonas aeruginosa PAO1]" 100.00 148 100.00 100.00 7.27e-90 GB AAP03090 "azurin [Burkholderia cepacia]" 100.00 148 98.44 99.22 2.12e-87 GB AAT49489 "PA4922, partial [synthetic construct]" 100.00 149 99.22 99.22 1.20e-88 GB ABJ14307 "azurin precursor [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 148 99.22 100.00 2.75e-89 PRF 671048A azurin 100.00 128 100.00 100.00 3.34e-89 REF NP_253609 "azurin [Pseudomonas aeruginosa PAO1]" 100.00 148 100.00 100.00 7.27e-90 REF WP_003095591 "MULTISPECIES: azurin [Pseudomonas]" 100.00 148 100.00 100.00 7.27e-90 REF WP_003141697 "azurin [Pseudomonas aeruginosa]" 100.00 148 99.22 100.00 2.75e-89 REF WP_012077620 "azurin [Pseudomonas aeruginosa]" 100.00 148 97.66 99.22 1.37e-88 REF WP_031690945 "azurin [Pseudomonas aeruginosa]" 100.00 148 99.22 100.00 1.56e-89 SP B3EWN9 "RecName: Full=Azurin" 100.00 128 99.22 99.22 5.65e-88 SP P00282 "RecName: Full=Azurin; Flags: Precursor" 100.00 148 100.00 100.00 7.27e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo-azurin 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $apo-azurin 'recombinant technology' . Escherichia coli . (NA) 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 $apo-azurin 1 mM '[U-100% 13C; U-100% 15N]' DTT 2 mM 'natural abundance' 'potassium phosphate' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.70 internal direct . . . 1.000000000 water N 15 protons ppm 4.70 na indirect . . . 0.101329112 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' 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 apo-azurin _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 4 4 SER H H 7.154 0.02 1 2 4 4 SER N N 112.968 0.3 1 3 5 5 VAL H H 8.006 0.02 1 4 5 5 VAL N N 119.014 0.3 1 5 6 6 ASP H H 8.137 0.02 1 6 6 6 ASP N N 126.530 0.3 1 7 7 7 ILE H H 8.932 0.02 1 8 7 7 ILE N N 123.987 0.3 1 9 8 8 GLN H H 8.219 0.02 1 10 8 8 GLN N N 123.629 0.3 1 11 12 12 GLN H H 7.570 0.02 1 12 12 12 GLN N N 117.124 0.3 1 13 13 13 MET H H 7.097 0.02 1 14 13 13 MET N N 110.806 0.3 1 15 14 14 GLN H H 6.665 0.02 1 16 14 14 GLN N N 109.430 0.3 1 17 15 15 PHE H H 8.954 0.02 1 18 15 15 PHE N N 120.962 0.3 1 19 16 16 ASN H H 8.624 0.02 1 20 16 16 ASN N N 117.075 0.3 1 21 17 17 THR H H 7.066 0.02 1 22 17 17 THR N N 112.047 0.3 1 23 19 19 ALA H H 8.226 0.02 1 24 19 19 ALA N N 124.152 0.3 1 25 20 20 ILE H H 8.955 0.02 1 26 20 20 ILE N N 122.793 0.3 1 27 21 21 THR H H 8.701 0.02 1 28 21 21 THR N N 124.538 0.3 1 29 22 22 VAL H H 8.794 0.02 1 30 22 22 VAL N N 127.964 0.3 1 31 23 23 ASP H H 8.167 0.02 1 32 23 23 ASP N N 128.087 0.3 1 33 24 24 LYS H H 8.799 0.02 1 34 24 24 LYS N N 126.052 0.3 1 35 25 25 SER H H 8.916 0.02 1 36 25 25 SER N N 115.312 0.3 1 37 26 26 CYS H H 8.210 0.02 1 38 26 26 CYS N N 122.819 0.3 1 39 27 27 LYS H H 8.722 0.02 1 40 27 27 LYS N N 122.761 0.3 1 41 28 28 GLN H H 7.699 0.02 1 42 28 28 GLN N N 116.539 0.3 1 43 29 29 PHE H H 8.333 0.02 1 44 29 29 PHE N N 121.391 0.3 1 45 30 30 THR H H 6.924 0.02 1 46 30 30 THR N N 122.632 0.3 1 47 31 31 VAL H H 8.558 0.02 1 48 31 31 VAL N N 125.609 0.3 1 49 32 32 ASN H H 8.310 0.02 1 50 32 32 ASN N N 124.762 0.3 1 51 33 33 LEU H H 9.026 0.02 1 52 33 33 LEU N N 128.283 0.3 1 53 34 34 SER H H 8.584 0.02 1 54 34 34 SER N N 119.422 0.3 1 55 41 41 LYS H H 8.917 0.02 1 56 41 41 LYS N N 119.592 0.3 1 57 42 42 ASN H H 8.177 0.02 1 58 42 42 ASN N N 109.971 0.3 1 59 43 43 VAL H H 7.150 0.02 1 60 43 43 VAL N N 114.965 0.3 1 61 44 44 MET H H 7.973 0.02 1 62 44 44 MET N N 121.519 0.3 1 63 47 47 ASN H H 8.642 0.02 1 64 47 47 ASN N N 119.933 0.3 1 65 48 48 TRP H H 7.672 0.02 1 66 48 48 TRP N N 116.685 0.3 1 67 49 49 VAL H H 7.964 0.02 1 68 49 49 VAL N N 128.899 0.3 1 69 50 50 LEU H H 7.562 0.02 1 70 50 50 LEU N N 124.625 0.3 1 71 51 51 SER H H 9.049 0.02 1 72 51 51 SER N N 122.287 0.3 1 73 52 52 THR H H 9.912 0.02 1 74 52 52 THR N N 111.552 0.3 1 75 53 53 ALA H H 8.854 0.02 1 76 53 53 ALA N N 125.891 0.3 1 77 54 54 ALA H H 8.252 0.02 1 78 54 54 ALA N N 118.552 0.3 1 79 55 55 ASP H H 7.234 0.02 1 80 55 55 ASP N N 115.867 0.3 1 81 56 56 MET H H 6.898 0.02 1 82 56 56 MET N N 119.985 0.3 1 83 57 57 GLN H H 8.557 0.02 1 84 57 57 GLN N N 115.737 0.3 1 85 58 58 GLY H H 8.393 0.02 1 86 58 58 GLY N N 109.911 0.3 1 87 59 59 VAL H H 7.812 0.02 1 88 59 59 VAL N N 121.961 0.3 1 89 60 60 VAL H H 8.430 0.02 1 90 60 60 VAL N N 120.178 0.3 1 91 61 61 THR H H 8.536 0.02 1 92 61 61 THR N N 117.89 0.3 1 93 62 62 ASP H H 8.384 0.02 1 94 62 62 ASP N N 121.823 0.3 1 95 63 63 GLY H H 8.590 0.02 1 96 63 63 GLY N N 113.84 0.3 1 97 64 64 MET H H 8.293 0.02 1 98 64 64 MET N N 121.725 0.3 1 99 65 65 ALA H H 7.000 0.02 1 100 65 65 ALA N N 117.647 0.3 1 101 66 66 SER H H 7.558 0.02 1 102 66 66 SER N N 114.653 0.3 1 103 67 67 GLY H H 6.682 0.02 1 104 67 67 GLY N N 102.520 0.3 1 105 68 68 LEU H H 7.976 0.02 1 106 68 68 LEU N N 122.433 0.3 1 107 69 69 ASP H H 8.440 0.02 1 108 69 69 ASP N N 116.659 0.3 1 109 70 70 LYS H H 6.756 0.02 1 110 70 70 LYS N N 118.950 0.3 1 111 71 71 ASP H H 7.912 0.02 1 112 71 71 ASP N N 115.77 0.3 1 113 72 72 TYR H H 7.558 0.02 1 114 72 72 TYR N N 104.934 0.3 1 115 73 73 LEU H H 6.997 0.02 1 116 73 73 LEU N N 117.525 0.3 1 117 74 74 LYS H H 8.793 0.02 1 118 74 74 LYS N N 127.262 0.3 1 119 76 76 ASP H H 8.760 0.02 1 120 76 76 ASP N N 118.931 0.3 1 121 77 77 ASP H H 7.248 0.02 1 122 77 77 ASP N N 117.440 0.3 1 123 78 78 SER H H 8.629 0.02 1 124 78 78 SER N N 125.098 0.3 1 125 79 79 ARG H H 8.438 0.02 1 126 79 79 ARG N N 119.772 0.3 1 127 80 80 VAL H H 7.267 0.02 1 128 80 80 VAL N N 118.098 0.3 1 129 81 81 ILE H H 8.814 0.02 1 130 81 81 ILE N N 132.124 0.3 1 131 82 82 ALA H H 7.080 0.02 1 132 82 82 ALA N N 116.442 0.3 1 133 83 83 HIS H H 8.524 0.02 1 134 83 83 HIS N N 113.563 0.3 1 135 84 84 THR H H 8.609 0.02 1 136 84 84 THR N N 109.659 0.3 1 137 85 85 LYS H H 9.190 0.02 1 138 85 85 LYS N N 121.136 0.3 1 139 86 86 LEU H H 7.857 0.02 1 140 86 86 LEU N N 120.996 0.3 1 141 87 87 ILE H H 9.458 0.02 1 142 87 87 ILE N N 121.306 0.3 1 143 92 92 LYS H H 8.190 0.02 1 144 92 92 LYS N N 116.691 0.3 1 145 93 93 ASP H H 8.966 0.02 1 146 93 93 ASP N N 117.631 0.3 1 147 94 94 SER H H 7.920 0.02 1 148 94 94 SER N N 116.249 0.3 1 149 95 95 VAL H H 8.587 0.02 1 150 95 95 VAL N N 121.952 0.3 1 151 96 96 THR H H 8.414 0.02 1 152 96 96 THR N N 124.787 0.3 1 153 97 97 PHE H H 8.724 0.02 1 154 97 97 PHE N N 122.761 0.3 1 155 98 98 ASP H H 8.558 0.02 1 156 98 98 ASP N N 120.462 0.3 1 157 99 99 VAL H H 7.790 0.02 1 158 99 99 VAL N N 127.415 0.3 1 159 100 100 SER H H 8.521 0.02 1 160 100 100 SER N N 115.348 0.3 1 161 101 101 LYS H H 7.420 0.02 1 162 101 101 LYS N N 119.803 0.3 1 163 102 102 LEU H H 7.883 0.02 1 164 102 102 LEU N N 118.090 0.3 1 165 103 103 LYS H H 8.679 0.02 1 166 103 103 LYS N N 120.358 0.3 1 167 104 104 GLU H H 8.863 0.02 1 168 104 104 GLU N N 124.944 0.3 1 169 105 105 GLY H H 8.942 0.02 1 170 105 105 GLY N N 112.805 0.3 1 171 106 106 GLU H H 7.091 0.02 1 172 106 106 GLU N N 120.448 0.3 1 173 107 107 GLN H H 9.285 0.02 1 174 107 107 GLN N N 124.826 0.3 1 175 108 108 TYR H H 8.468 0.02 1 176 108 108 TYR N N 123.330 0.3 1 177 109 109 MET H H 8.972 0.02 1 178 109 109 MET N N 120.262 0.3 1 179 110 110 PHE H H 8.432 0.02 1 180 110 110 PHE N N 116.659 0.3 1 181 111 111 PHE H H 7.996 0.02 1 182 111 111 PHE N N 114.350 0.3 1 183 112 112 CYS H H 7.451 0.02 1 184 112 112 CYS N N 118.086 0.3 1 185 113 113 THR H H 9.730 0.02 1 186 113 113 THR N N 116.172 0.3 1 187 114 114 PHE H H 7.741 0.02 1 188 114 114 PHE N N 125.771 0.3 1 189 116 116 GLY H H 8.316 0.02 1 190 116 116 GLY N N 111.478 0.3 1 191 117 117 HIS H H 8.720 0.02 1 192 117 117 HIS N N 118.524 0.3 1 193 118 118 SER H H 8.224 0.02 1 194 118 118 SER N N 117.247 0.3 1 195 119 119 ALA H H 7.534 0.02 1 196 119 119 ALA N N 120.387 0.3 1 197 120 120 LEU H H 7.092 0.02 1 198 120 120 LEU N N 114.652 0.3 1 199 121 121 MET H H 8.078 0.02 1 200 121 121 MET N N 121.430 0.3 1 201 122 122 LYS H H 7.158 0.02 1 202 122 122 LYS N N 115.685 0.3 1 203 123 123 GLY H H 8.251 0.02 1 204 123 123 GLY N N 110.069 0.3 1 205 124 124 THR H H 7.791 0.02 1 206 124 124 THR N N 109.207 0.3 1 207 125 125 LEU H H 7.929 0.02 1 208 125 125 LEU N N 124.625 0.3 1 209 126 126 THR H H 8.335 0.02 1 210 126 126 THR N N 120.419 0.3 1 211 127 127 LEU H H 8.712 0.02 1 212 127 127 LEU N N 127.412 0.3 1 213 128 128 LYS H H 8.494 0.02 1 214 128 128 LYS N N 130.516 0.3 1 stop_ save_