data_19247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone (1H,15N, CA, CB) assignments of Populus nigra Plastocyanin (Zn) ; _BMRB_accession_number 19247 _BMRB_flat_file_name bmr19247.str _Entry_type original _Submission_date 2013-05-17 _Accession_date 2013-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The assignments were based on those of plastocyanin (Cd) in the following reference, and validated by HNCACB experiment: Biochimica et Biophysica Acta 1707 (2005) 179-188. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guan Jia-Ying . . 2 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" 118 "13C chemical shifts" 226 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-03 update BMRB 'ambiguity 6 changed to 9' 2013-06-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19236 'D. crassirhizoma Plastocyanin (Zn)' stop_ _Original_release_date 2015-09-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics between plastocyanin and tetralysine peptides ; _Citation_status 'in preparation' _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 Guan Jia-Ying . . 2 Foester Johannes . . 3 Drijfhout 'Jan Wouter' . . 4 Timmer Monika . . 5 Blok Anneloes . . 6 Ullmann Matthias . . 7 Ubbink Marcellus . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name plastocyanin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label plastocyanin $plastocyanin zinc $entity_ZN 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_plastocyanin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common plastocyanin _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MGIDVLLGADDGSLAFVPSE FSISPGEKIVFKNNAGFPHN IVFDEDSIPSGVDASKISMS EEDLLNAKGETFEVALSNKG EYSFYCSPHQGAGMVGKVTV N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLY 3 1 ILE 4 2 ASP 5 3 VAL 6 4 LEU 7 5 LEU 8 6 GLY 9 7 ALA 10 8 ASP 11 9 ASP 12 10 GLY 13 11 SER 14 12 LEU 15 13 ALA 16 14 PHE 17 15 VAL 18 16 PRO 19 17 SER 20 18 GLU 21 19 PHE 22 20 SER 23 21 ILE 24 22 SER 25 23 PRO 26 24 GLY 27 25 GLU 28 26 LYS 29 27 ILE 30 28 VAL 31 29 PHE 32 30 LYS 33 31 ASN 34 32 ASN 35 33 ALA 36 34 GLY 37 35 PHE 38 36 PRO 39 37 HIS 40 38 ASN 41 39 ILE 42 40 VAL 43 41 PHE 44 42 ASP 45 43 GLU 46 44 ASP 47 45 SER 48 46 ILE 49 47 PRO 50 48 SER 51 49 GLY 52 50 VAL 53 51 ASP 54 52 ALA 55 53 SER 56 54 LYS 57 55 ILE 58 56 SER 59 57 MET 60 58 SER 61 59 GLU 62 60 GLU 63 61 ASP 64 62 LEU 65 63 LEU 66 64 ASN 67 65 ALA 68 66 LYS 69 67 GLY 70 68 GLU 71 69 THR 72 70 PHE 73 71 GLU 74 72 VAL 75 73 ALA 76 74 LEU 77 75 SER 78 76 ASN 79 77 LYS 80 78 GLY 81 79 GLU 82 80 TYR 83 81 SER 84 82 PHE 85 83 TYR 86 84 CYS 87 85 SER 88 86 PRO 89 87 HIS 90 88 GLN 91 89 GLY 92 90 ALA 93 91 GLY 94 92 MET 95 93 VAL 96 94 GLY 97 95 LYS 98 96 VAL 99 97 THR 100 98 VAL 101 99 ASN 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 4019 "plastocyanin peptide" 98.02 99 100.00 100.00 3.73e-63 PDB 1JXG "The 1.6 A Resolution Crystal Structure Of A Mutant Poplar Plastocyanin Bearing A 21-25 Engeneered Disulfide Bridge" 98.02 100 97.98 97.98 3.04e-61 PDB 1PLC "Accuracy And Precision In Protein Crystal Structure Analysis: Restrained Least-Squares Refinement Of The Crystal Structure Of P" 98.02 99 100.00 100.00 3.73e-63 PDB 1PNC "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" 98.02 99 100.00 100.00 3.73e-63 PDB 1PND "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" 98.02 99 100.00 100.00 3.73e-63 PDB 1TKW "The Transient Complex Of Poplar Plastocyanin With Turnip Cytochrome F Determined With Paramagnetic Nmr" 98.02 99 100.00 100.00 3.73e-63 PDB 2PCY "The Crystal Structure Of Poplar Apoplastocyanin At 1.8- Angstroms Resolution. The Geometry Of The Copper-Binding Site Is Create" 98.02 99 100.00 100.00 3.73e-63 PDB 3PCY "The Crystal Structure Of Mercury-Substituted Poplar Plastocyanin At 1.9-Angstroms Resolution" 98.02 99 100.00 100.00 3.73e-63 PDB 4DP7 "The 1.08 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 4.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4DP8 "The 1.07 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 4.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4DP9 "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 6.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4DPA "The 1.05 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 6.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4DPB "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 8.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4DPC "The 1.06 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 8.0" 98.02 99 100.00 100.00 3.73e-63 PDB 4PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 98.02 99 100.00 100.00 3.73e-63 PDB 5PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 98.02 99 100.00 100.00 3.73e-63 PDB 6PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 98.02 99 100.00 100.00 3.73e-63 EMBL CAA90564 "plastocyanin a [Populus nigra]" 100.00 168 99.01 99.01 1.06e-65 GB ABK96770 "unknown [Populus trichocarpa x Populus deltoides]" 100.00 168 98.02 98.02 1.16e-64 GB EEE94750 "Plastocyanin family protein [Populus trichocarpa]" 100.00 168 99.01 99.01 1.06e-65 REF XP_002307754 "Plastocyanin family protein [Populus trichocarpa]" 100.00 168 99.01 99.01 1.06e-65 REF XP_011003094 "PREDICTED: plastocyanin A, chloroplastic [Populus euphratica]" 100.00 168 98.02 98.02 1.42e-64 SP P00299 "RecName: Full=Plastocyanin A, chloroplastic; Flags: Precursor" 100.00 168 99.01 99.01 1.06e-65 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $plastocyanin 'Lombardy poplar' 3691 Eukaryota Viridiplantae Populus nigra 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 $plastocyanin 'recombinant technology' . Escherichia coli . pET28 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 $plastocyanin 0.25 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10 mM sodium phosphate' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.5 . pH pressure 1 . atm temperature 300 . 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 carbon' ppm 54.03 internal direct . . . 1.0 water H 1 protons ppm 4.734 internal direct . . . 1.0 DSS N 15 nitrogen ppm 118.53 internal direct . . . 1.0 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 ; Side chain resonance assignments were taken from the following reference: Christian Lange et al. Biochimica et Biophysica Acta 1707 (2005)179-188. ; loop_ _Experiment_label '3D HNCACB' 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 plastocyanin _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 3 ILE CA C 59.767 0.1 9 2 1 3 ILE CB C 38.607 0.1 9 3 2 4 ASP H H 8.310 0.01 9 4 2 4 ASP CA C 53.102 0.1 9 5 2 4 ASP CB C 41.587 0.1 9 6 2 4 ASP N N 111.506 0.2 9 7 3 5 VAL H H 8.773 0.01 9 8 3 5 VAL CA C 60.640 0.1 9 9 3 5 VAL CB C 35.083 0.1 9 10 3 5 VAL N N 124.297 0.2 9 11 4 6 LEU H H 8.963 0.01 1 12 4 6 LEU CA C 54.685 0.1 1 13 4 6 LEU CB C 42.581 0.1 1 14 4 6 LEU N N 126.341 0.2 1 15 5 7 LEU H H 8.626 0.01 1 16 5 7 LEU CA C 53.186 0.1 1 17 5 7 LEU CB C 41.426 0.1 1 18 5 7 LEU N N 119.727 0.2 1 19 6 8 GLY H H 7.816 0.01 1 20 6 8 GLY CA C 44.369 0.1 1 21 6 8 GLY N N 116.570 0.2 1 22 7 9 ALA H H 7.995 0.01 1 23 7 9 ALA CA C 50.760 0.1 1 24 7 9 ALA CB C 20.872 0.1 1 25 7 9 ALA N N 125.403 0.2 1 26 8 10 ASP H H 8.935 0.01 1 27 8 10 ASP CA C 57.513 0.1 1 28 8 10 ASP CB C 39.981 0.1 1 29 8 10 ASP N N 120.217 0.2 1 30 9 11 ASP H H 7.627 0.01 1 31 9 11 ASP CA C 53.426 0.1 1 32 9 11 ASP CB C 39.592 0.1 1 33 9 11 ASP N N 115.664 0.2 1 34 10 12 GLY H H 8.189 0.01 1 35 10 12 GLY CA C 44.711 0.1 1 36 10 12 GLY N N 109.023 0.2 1 37 11 13 SER H H 8.046 0.01 1 38 11 13 SER CA C 60.357 0.1 1 39 11 13 SER CB C 63.095 0.1 1 40 11 13 SER N N 116.096 0.2 1 41 12 14 LEU H H 8.682 0.01 1 42 12 14 LEU CA C 53.165 0.1 1 43 12 14 LEU CB C 39.117 0.1 1 44 12 14 LEU N N 126.218 0.2 1 45 13 15 ALA H H 7.351 0.01 1 46 13 15 ALA CA C 50.062 0.1 1 47 13 15 ALA CB C 22.393 0.1 1 48 13 15 ALA N N 124.897 0.2 1 49 14 16 PHE H H 9.077 0.01 1 50 14 16 PHE CA C 58.352 0.1 1 51 14 16 PHE CB C 40.453 0.1 1 52 14 16 PHE N N 121.508 0.2 1 53 15 17 VAL H H 8.823 0.01 1 54 15 17 VAL CA C 59.312 0.1 1 55 15 17 VAL CB C 34.208 0.1 1 56 15 17 VAL N N 121.844 0.2 1 57 16 18 PRO CA C 63.632 0.1 1 58 16 18 PRO CB C 35.038 0.1 1 59 17 19 SER H H 8.160 0.01 1 60 17 19 SER CA C 59.209 0.1 1 61 17 19 SER CB C 64.626 0.1 1 62 17 19 SER N N 108.028 0.2 1 63 18 20 GLU H H 7.500 0.01 1 64 18 20 GLU CA C 55.260 0.1 1 65 18 20 GLU CB C 32.275 0.1 1 66 18 20 GLU N N 120.234 0.2 1 67 19 21 PHE H H 7.632 0.01 1 68 19 21 PHE CA C 55.999 0.1 1 69 19 21 PHE CB C 39.071 0.1 1 70 19 21 PHE N N 119.307 0.2 1 71 20 22 SER H H 8.626 0.01 9 72 20 22 SER CA C 56.669 0.1 9 73 20 22 SER CB C 66.271 0.1 9 74 20 22 SER N N 115.636 0.2 9 75 21 23 ILE H H 8.716 0.01 1 76 21 23 ILE CA C 59.622 0.1 9 77 21 23 ILE CB C 42.714 0.1 9 78 21 23 ILE N N 116.801 0.2 1 79 22 24 SER H H 8.228 0.01 9 80 22 24 SER CA C 56.992 0.1 9 81 22 24 SER CB C 63.176 0.1 9 82 22 24 SER N N 117.124 0.2 9 83 23 25 PRO CA C 64.519 0.1 9 84 23 25 PRO CB C 31.467 0.1 9 85 24 26 GLY H H 9.095 0.01 9 86 24 26 GLY CA C 44.958 0.1 9 87 24 26 GLY N N 114.271 0.2 9 88 25 27 GLU H H 7.801 0.01 9 89 25 27 GLU CA C 56.603 0.1 9 90 25 27 GLU CB C 30.652 0.1 9 91 25 27 GLU N N 123.377 0.2 9 92 26 28 LYS H H 8.040 0.01 9 93 26 28 LYS CA C 56.167 0.1 9 94 26 28 LYS CB C 33.675 0.1 9 95 26 28 LYS N N 122.610 0.2 9 96 27 29 ILE H H 8.858 0.01 9 97 27 29 ILE CA C 60.654 0.1 9 98 27 29 ILE CB C 39.110 0.1 9 99 27 29 ILE N N 125.285 0.2 9 100 28 30 VAL H H 8.437 0.01 9 101 28 30 VAL CA C 61.634 0.1 9 102 28 30 VAL CB C 31.141 0.1 9 103 28 30 VAL N N 127.171 0.2 9 104 29 31 PHE H H 9.042 0.01 1 105 29 31 PHE CA C 57.184 0.1 1 106 29 31 PHE CB C 39.291 0.1 1 107 29 31 PHE N N 126.860 0.2 1 108 30 32 LYS H H 9.138 0.01 9 109 30 32 LYS CA C 54.883 0.1 9 110 30 32 LYS CB C 35.111 0.1 9 111 30 32 LYS N N 122.912 0.2 9 112 31 33 ASN H H 9.229 0.01 1 113 31 33 ASN CA C 54.465 0.1 1 114 31 33 ASN CB C 38.453 0.1 1 115 31 33 ASN N N 127.078 0.2 1 116 32 34 ASN H H 9.016 0.01 1 117 32 34 ASN CA C 56.504 0.1 1 118 32 34 ASN CB C 42.509 0.1 1 119 32 34 ASN N N 129.512 0.2 1 120 33 35 ALA H H 8.647 0.01 1 121 33 35 ALA CA C 52.288 0.1 1 122 33 35 ALA CB C 22.051 0.1 1 123 33 35 ALA N N 120.136 0.2 1 124 34 36 GLY H H 7.750 0.01 1 125 34 36 GLY CA C 47.513 0.1 1 126 34 36 GLY N N 116.778 0.2 1 127 35 37 PHE H H 5.720 0.01 1 128 35 37 PHE CA C 52.801 0.1 1 129 35 37 PHE CB C 36.981 0.1 1 130 35 37 PHE N N 114.854 0.2 1 131 36 38 PRO CA C 62.476 0.1 1 132 36 38 PRO CB C 36.820 0.1 1 133 37 39 HIS H H 7.852 0.01 1 134 37 39 HIS CA C 53.923 0.1 1 135 37 39 HIS CB C 36.590 0.1 1 136 37 39 HIS N N 110.490 0.2 1 137 38 40 ASN H H 9.196 0.01 1 138 38 40 ASN HD21 H 7.043 0.01 2 139 38 40 ASN HD22 H 6.242 0.01 2 140 38 40 ASN CA C 52.665 0.1 1 141 38 40 ASN CB C 39.938 0.1 1 142 38 40 ASN N N 120.640 0.2 1 143 38 40 ASN ND2 N 107.207 0.2 1 144 39 41 ILE H H 6.082 0.01 1 145 39 41 ILE CA C 61.926 0.1 1 146 39 41 ILE CB C 40.275 0.1 1 147 39 41 ILE N N 112.929 0.2 1 148 40 42 VAL H H 8.605 0.01 1 149 40 42 VAL CA C 61.156 0.1 1 150 40 42 VAL CB C 34.729 0.1 1 151 40 42 VAL N N 126.702 0.2 1 152 41 43 PHE H H 8.529 0.01 1 153 41 43 PHE CA C 57.890 0.1 1 154 41 43 PHE CB C 39.587 0.1 1 155 41 43 PHE N N 123.281 0.2 1 156 42 44 ASP H H 8.385 0.01 1 157 42 44 ASP CA C 53.752 0.1 1 158 42 44 ASP CB C 42.319 0.1 1 159 42 44 ASP N N 121.620 0.2 1 160 43 45 GLU H H 8.748 0.01 1 161 43 45 GLU CA C 59.063 0.1 1 162 43 45 GLU CB C 29.609 0.1 1 163 43 45 GLU N N 126.012 0.2 1 164 44 46 ASP H H 8.314 0.01 1 165 44 46 ASP CA C 55.370 0.1 1 166 44 46 ASP CB C 41.475 0.1 1 167 44 46 ASP N N 117.902 0.2 1 168 45 47 SER H H 8.125 0.01 1 169 45 47 SER CA C 56.751 0.1 1 170 45 47 SER CB C 64.331 0.1 1 171 45 47 SER N N 116.782 0.2 1 172 46 48 ILE H H 7.060 0.01 1 173 46 48 ILE CA C 58.830 0.1 1 174 46 48 ILE CB C 39.453 0.1 1 175 46 48 ILE N N 115.277 0.2 1 176 47 49 PRO CA C 59.772 0.1 1 177 47 49 PRO CB C 31.977 0.1 1 178 48 50 SER H H 8.235 0.01 1 179 48 50 SER CA C 59.766 0.1 1 180 48 50 SER CB C 63.320 0.1 1 181 48 50 SER N N 115.801 0.2 1 182 49 51 GLY H H 8.729 0.01 1 183 49 51 GLY CA C 45.111 0.1 1 184 49 51 GLY N N 113.150 0.2 1 185 50 52 VAL H H 7.372 0.01 1 186 50 52 VAL CA C 62.264 0.1 1 187 50 52 VAL CB C 32.428 0.1 1 188 50 52 VAL N N 121.379 0.2 1 189 51 53 ASP H H 8.251 0.01 1 190 51 53 ASP CA C 52.255 0.1 1 191 51 53 ASP CB C 41.037 0.1 1 192 51 53 ASP N N 126.998 0.2 1 193 52 54 ALA H H 9.348 0.01 1 194 52 54 ALA CA C 54.955 0.1 1 195 52 54 ALA CB C 18.475 0.1 1 196 52 54 ALA N N 130.323 0.2 1 197 53 55 SER H H 8.617 0.01 1 198 53 55 SER CA C 61.476 0.1 1 199 53 55 SER CB C 63.133 0.1 1 200 53 55 SER N N 114.484 0.2 1 201 54 56 LYS H H 7.314 0.01 1 202 54 56 LYS CA C 56.768 0.1 1 203 54 56 LYS CB C 32.960 0.1 1 204 54 56 LYS N N 119.133 0.2 1 205 55 57 ILE H H 6.984 0.01 1 206 55 57 ILE CA C 61.159 0.1 1 207 55 57 ILE CB C 38.301 0.1 1 208 55 57 ILE N N 109.906 0.2 1 209 56 58 SER H H 6.649 0.01 1 210 56 58 SER CA C 58.175 0.1 1 211 56 58 SER CB C 67.137 0.1 1 212 56 58 SER N N 110.478 0.2 1 213 57 59 MET H H 8.247 0.01 9 214 57 59 MET CA C 56.539 0.1 9 215 57 59 MET CB C 33.121 0.1 9 216 57 59 MET N N 122.878 0.2 9 217 58 60 SER H H 8.548 0.01 1 218 58 60 SER CA C 58.501 0.1 1 219 58 60 SER CB C 63.507 0.1 1 220 58 60 SER N N 116.149 0.2 1 221 59 61 GLU H H 8.597 0.01 1 222 59 61 GLU CA C 59.727 0.1 1 223 59 61 GLU CB C 29.481 0.1 1 224 59 61 GLU N N 123.249 0.2 1 225 60 62 GLU H H 8.047 0.01 1 226 60 62 GLU CA C 56.379 0.1 1 227 60 62 GLU CB C 29.807 0.1 1 228 60 62 GLU N N 113.752 0.2 1 229 61 63 ASP H H 7.601 0.01 1 230 61 63 ASP CA C 54.053 0.1 1 231 61 63 ASP CB C 42.146 0.1 1 232 61 63 ASP N N 122.874 0.2 1 233 62 64 LEU H H 7.723 0.01 1 234 62 64 LEU CA C 53.521 0.1 1 235 62 64 LEU CB C 46.619 0.1 1 236 62 64 LEU N N 118.620 0.2 1 237 63 65 LEU H H 8.882 0.01 1 238 63 65 LEU CA C 54.079 0.1 1 239 63 65 LEU CB C 40.339 0.1 1 240 63 65 LEU N N 120.055 0.2 1 241 64 66 ASN H H 8.467 0.01 1 242 64 66 ASN HD21 H 7.631 0.01 2 243 64 66 ASN HD22 H 6.865 0.01 2 244 64 66 ASN CA C 54.798 0.1 1 245 64 66 ASN CB C 42.104 0.1 1 246 64 66 ASN N N 125.051 0.2 1 247 64 66 ASN ND2 N 113.543 0.2 1 248 65 67 ALA H H 8.349 0.01 1 249 65 67 ALA CA C 50.116 0.1 1 250 65 67 ALA CB C 21.550 0.1 1 251 65 67 ALA N N 121.571 0.2 1 252 66 68 LYS H H 8.538 0.01 1 253 66 68 LYS CA C 58.672 0.1 1 254 66 68 LYS CB C 32.495 0.1 1 255 66 68 LYS N N 125.305 0.2 1 256 67 69 GLY H H 8.806 0.01 1 257 67 69 GLY CA C 45.134 0.1 1 258 67 69 GLY N N 113.913 0.2 1 259 68 70 GLU H H 7.183 0.01 1 260 68 70 GLU CA C 58.183 0.1 1 261 68 70 GLU CB C 32.332 0.1 1 262 68 70 GLU N N 120.264 0.2 1 263 69 71 THR H H 8.382 0.01 9 264 69 71 THR CA C 59.483 0.1 9 265 69 71 THR CB C 73.636 0.1 9 266 69 71 THR N N 111.163 0.2 9 267 70 72 PHE H H 8.632 0.01 9 268 70 72 PHE CA C 57.888 0.1 9 269 70 72 PHE CB C 43.721 0.1 9 270 70 72 PHE N N 121.117 0.2 9 271 71 73 GLU H H 7.826 0.01 9 272 71 73 GLU CA C 54.012 0.1 9 273 71 73 GLU CB C 32.757 0.1 9 274 71 73 GLU N N 126.571 0.2 9 275 72 74 VAL H H 8.509 0.01 9 276 72 74 VAL CA C 60.243 0.1 9 277 72 74 VAL CB C 35.506 0.1 9 278 72 74 VAL N N 120.216 0.2 9 279 73 75 ALA H H 8.235 0.01 1 280 73 75 ALA CA C 50.393 0.1 1 281 73 75 ALA CB C 20.611 0.1 1 282 73 75 ALA N N 129.277 0.2 1 283 74 76 LEU H H 7.595 0.01 9 284 74 76 LEU CA C 53.459 0.1 9 285 74 76 LEU CB C 43.462 0.1 9 286 74 76 LEU N N 120.661 0.2 9 287 75 77 SER H H 8.685 0.01 1 288 75 77 SER CA C 59.705 0.1 1 289 75 77 SER CB C 64.976 0.1 1 290 75 77 SER N N 115.564 0.2 1 291 76 78 ASN H H 7.901 0.01 1 292 76 78 ASN CA C 53.955 0.1 1 293 76 78 ASN CB C 37.542 0.1 1 294 76 78 ASN N N 120.283 0.2 1 295 77 79 LYS H H 8.726 0.01 1 296 77 79 LYS CA C 58.096 0.1 1 297 77 79 LYS CB C 33.510 0.1 1 298 77 79 LYS N N 124.846 0.2 1 299 78 80 GLY H H 8.683 0.01 9 300 78 80 GLY CA C 43.705 0.1 9 301 78 80 GLY N N 108.545 0.2 9 302 79 81 GLU H H 8.224 0.01 1 303 79 81 GLU CA C 56.043 0.1 1 304 79 81 GLU CB C 31.997 0.1 1 305 79 81 GLU N N 119.480 0.2 1 306 80 82 TYR H H 9.513 0.01 1 307 80 82 TYR CA C 56.546 0.1 1 308 80 82 TYR CB C 39.778 0.1 1 309 80 82 TYR N N 122.951 0.2 1 310 81 83 SER H H 8.268 0.01 1 311 81 83 SER CA C 58.369 0.1 1 312 81 83 SER CB C 64.760 0.1 1 313 81 83 SER N N 119.025 0.2 1 314 82 84 PHE H H 7.978 0.01 1 315 82 84 PHE CA C 55.108 0.1 1 316 82 84 PHE CB C 41.152 0.1 1 317 82 84 PHE N N 120.151 0.2 1 318 83 85 TYR H H 9.183 0.01 1 319 83 85 TYR CA C 56.128 0.1 1 320 83 85 TYR CB C 41.213 0.1 1 321 83 85 TYR N N 115.679 0.2 1 322 84 86 CYS H H 7.804 0.01 1 323 84 86 CYS CA C 56.227 0.1 1 324 84 86 CYS CB C 29.468 0.1 1 325 84 86 CYS N N 121.558 0.2 1 326 85 87 SER H H 10.226 0.01 1 327 85 87 SER CA C 64.804 0.1 1 328 85 87 SER CB C 61.346 0.1 1 329 85 87 SER N N 126.858 0.2 1 330 86 88 PRO CA C 65.143 0.1 1 331 86 88 PRO CB C 30.364 0.1 1 332 87 89 HIS H H 7.189 0.01 1 333 87 89 HIS CA C 54.112 0.1 1 334 87 89 HIS CB C 34.882 0.1 1 335 87 89 HIS N N 112.823 0.2 1 336 88 90 GLN H H 7.982 0.01 1 337 88 90 GLN HE21 H 6.731 0.01 2 338 88 90 GLN HE22 H 6.189 0.01 2 339 88 90 GLN CA C 60.882 0.1 1 340 88 90 GLN CB C 28.550 0.1 1 341 88 90 GLN N N 115.395 0.2 1 342 88 90 GLN NE2 N 110.786 0.2 1 343 89 91 GLY H H 8.964 0.01 1 344 89 91 GLY CA C 46.307 0.1 1 345 89 91 GLY N N 108.839 0.2 1 346 90 92 ALA H H 7.296 0.01 1 347 90 92 ALA CA C 51.443 0.1 1 348 90 92 ALA CB C 19.119 0.1 1 349 90 92 ALA N N 121.585 0.2 1 350 91 93 GLY H H 7.829 0.01 1 351 91 93 GLY CA C 45.357 0.1 1 352 91 93 GLY N N 110.686 0.2 1 353 92 94 MET H H 7.758 0.01 1 354 92 94 MET CA C 56.889 0.1 1 355 92 94 MET CB C 30.379 0.1 1 356 92 94 MET N N 121.849 0.2 1 357 93 95 VAL H H 8.016 0.01 1 358 93 95 VAL CA C 58.742 0.1 1 359 93 95 VAL CB C 35.986 0.1 1 360 93 95 VAL N N 121.870 0.2 1 361 94 96 GLY H H 8.258 0.01 1 362 94 96 GLY CA C 45.220 0.1 1 363 94 96 GLY N N 112.491 0.2 1 364 95 97 LYS H H 8.394 0.01 1 365 95 97 LYS CA C 55.788 0.1 1 366 95 97 LYS CB C 36.670 0.1 1 367 95 97 LYS N N 120.037 0.2 1 368 96 98 VAL H H 9.022 0.01 1 369 96 98 VAL CA C 56.907 0.1 1 370 96 98 VAL CB C 33.502 0.1 1 371 96 98 VAL N N 122.497 0.2 1 372 97 99 THR H H 8.244 0.01 1 373 97 99 THR CA C 61.770 0.1 1 374 97 99 THR CB C 70.286 0.1 1 375 97 99 THR N N 124.734 0.2 1 376 98 100 VAL H H 9.236 0.01 1 377 98 100 VAL CA C 60.945 0.1 1 378 98 100 VAL CB C 31.571 0.1 1 379 98 100 VAL N N 129.027 0.2 1 380 99 101 ASN H H 8.648 0.01 1 381 99 101 ASN HD21 H 7.418 0.01 2 382 99 101 ASN HD22 H 6.683 0.01 2 383 99 101 ASN CA C 55.421 0.1 1 384 99 101 ASN CB C 42.042 0.1 1 385 99 101 ASN N N 132.462 0.2 1 386 99 101 ASN ND2 N 112.230 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; Some residues have double resonances due to partially processed N-terminal methionine. Side chain resonance assignments were taken from the following reference: Christian Lange et al. Biochimica et Biophysica Acta 1707 (2005)179-188. ; loop_ _Experiment_label '3D HNCACB' 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 plastocyanin _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 3 ILE CA C 59.731 0.1 9 2 1 3 ILE CB C 40.898 0.1 9 3 2 4 ASP H H 7.793 0.01 9 4 2 4 ASP CA C 52.866 0.1 9 5 2 4 ASP CB C 42.052 0.1 9 6 2 4 ASP N N 126.557 0.2 9 7 3 5 VAL H H 8.810 0.01 9 8 3 5 VAL CA C 60.624 0.1 9 9 3 5 VAL CB C 34.860 0.1 9 10 3 5 VAL N N 124.473 0.2 9 11 20 22 SER H H 8.592 0.01 9 12 20 22 SER CA C 56.744 0.1 9 13 20 22 SER CB C 66.301 0.1 9 14 20 22 SER N N 115.606 0.2 9 15 21 23 ILE CA C 59.708 0.1 9 16 21 23 ILE CB C 43.036 0.1 9 17 22 24 SER H H 8.406 0.01 9 18 22 24 SER CA C 56.786 0.1 9 19 22 24 SER CB C 63.291 0.1 9 20 22 24 SER N N 117.743 0.2 9 21 23 25 PRO CA C 64.389 0.1 9 22 23 25 PRO CB C 31.488 0.1 9 23 24 26 GLY H H 9.216 0.01 9 24 24 26 GLY CA C 44.977 0.1 9 25 24 26 GLY N N 113.639 0.2 9 26 25 27 GLU H H 7.655 0.01 9 27 25 27 GLU CA C 56.991 0.1 9 28 25 27 GLU CB C 31.063 0.1 9 29 25 27 GLU N N 122.031 0.2 9 30 26 28 LYS H H 7.981 0.01 9 31 26 28 LYS CA C 56.195 0.1 9 32 26 28 LYS CB C 33.986 0.1 9 33 26 28 LYS N N 120.767 0.2 9 34 27 29 ILE H H 8.867 0.01 9 35 27 29 ILE CA C 60.343 0.1 9 36 27 29 ILE CB C 39.643 0.1 9 37 27 29 ILE N N 125.962 0.2 9 38 28 30 VAL H H 8.468 0.01 9 39 28 30 VAL CA C 61.645 0.1 9 40 28 30 VAL CB C 31.394 0.1 9 41 28 30 VAL N N 126.622 0.2 9 42 30 32 LYS H H 9.173 0.01 9 43 30 32 LYS CA C 54.839 0.1 9 44 30 32 LYS CB C 35.191 0.1 9 45 30 32 LYS N N 123.160 0.2 9 46 57 59 MET H H 8.213 0.01 9 47 57 59 MET CA C 56.750 0.1 9 48 57 59 MET CB C 33.548 0.1 9 49 57 59 MET N N 122.813 0.2 9 50 69 71 THR H H 8.373 0.01 9 51 69 71 THR CA C 59.381 0.1 9 52 69 71 THR CB C 73.687 0.1 9 53 69 71 THR N N 110.943 0.2 9 54 70 72 PHE H H 8.661 0.01 9 55 70 72 PHE CA C 57.872 0.1 9 56 70 72 PHE CB C 43.784 0.1 9 57 70 72 PHE N N 121.041 0.2 9 58 71 73 GLU H H 7.789 0.01 9 59 71 73 GLU CA C 54.006 0.1 9 60 71 73 GLU CB C 32.746 0.1 9 61 71 73 GLU N N 126.573 0.2 9 62 72 74 VAL H H 8.568 0.01 9 63 72 74 VAL CA C 60.214 0.1 9 64 72 74 VAL CB C 35.526 0.1 9 65 72 74 VAL N N 120.459 0.2 9 66 74 76 LEU H H 7.556 0.01 9 67 74 76 LEU CA C 53.358 0.1 9 68 74 76 LEU CB C 43.487 0.1 9 69 74 76 LEU N N 120.616 0.2 9 70 78 80 GLY H H 8.745 0.01 9 71 78 80 GLY CA C 43.699 0.1 9 72 78 80 GLY N N 108.538 0.2 9 stop_ save_