data_17926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PARTIAL 3D STRUCTURE OF THE C-TERMINAL PART OF THE FREE ARAB THALIANA CP12-2 IN ITS OXIDIZED FORM ; _BMRB_accession_number 17926 _BMRB_flat_file_name bmr17926.str _Entry_type original _Submission_date 2011-09-09 _Accession_date 2011-09-09 _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 Trivelli X. . . 2 Sparla F. . . 3 Marri L. . . 4 Trost P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 187 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-20 update author 'update entry citation' 2012-04-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational selection and folding-upon-binding of the intrinsically disordered protein CP12 regulate photosynthetic enzymes assembly' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22514274 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fermani Simona . . 2 Trivelli Xavier . . 3 Sparla Francesca . . 4 Thumiger Anton . . 5 Calvaresi Matteo . . 6 Marri Lucia . . 7 Falini Giuseppe . . 8 Zerbetto Francesco . . 9 Trost Paolo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21372 _Page_last 21383 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CP12 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CP12 PROTEIN-LIKE PROTEIN' $CP12_PROTEIN stop_ _System_molecular_weight 10626.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CP12_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CP12_PROTEIN _Molecular_mass 2637.736 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function regulator stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MAAPEGGISDVVEKSIKEAQ ETCAGDPVSGECVAAWDEVE ELSAAASHARDKKKADGSDP LEEYCKDNPETNECRTYDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 0 MET 22 1 ALA 23 2 ALA 24 3 PRO 25 4 GLU 26 5 GLY 27 6 GLY 28 7 ILE 29 8 SER 30 9 ASP 31 10 VAL 32 11 VAL 33 12 GLU 34 13 LYS 35 14 SER 36 15 ILE 37 16 LYS 38 17 GLU 39 18 ALA 40 19 GLN 41 20 GLU 42 21 THR 43 22 CYS 44 23 ALA 45 24 GLY 46 25 ASP 47 26 PRO 48 27 VAL 49 28 SER 50 29 GLY 51 30 GLU 52 31 CYS 53 32 VAL 54 33 ALA 55 34 ALA 56 35 TRP 57 36 ASP 58 37 GLU 59 38 VAL 60 39 GLU 61 40 GLU 62 41 LEU 63 42 SER 64 43 ALA 65 44 ALA 66 45 ALA 67 46 SER 68 47 HIS 69 48 ALA 70 49 ARG 71 50 ASP 72 51 LYS 73 52 LYS 74 53 LYS 75 54 ALA 76 55 ASP 77 56 GLY 78 57 SER 79 58 ASP 80 59 PRO 81 60 LEU 82 61 GLU 83 62 GLU 84 63 TYR 85 64 CYS 86 65 LYS 87 66 ASP 88 67 ASN 89 68 PRO 90 69 GLU 91 70 THR 92 71 ASN 93 72 GLU 94 73 CYS 95 74 ARG 96 75 THR 97 76 TYR 98 77 ASP 99 78 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 2LJ9 "Partial 3d Structure Of The C-Terminal Part Of The Free Arabidopsis Thaliana Cp12-2 In Its Oxidized Form" 100.00 99 100.00 100.00 1.40e-64 PDB 3QV1 "Crystal Structure Of The Binary Complex Of Photosyntetic A4 Glyceraldehyde 3-phosphate Dehydrogenase (gapdh) With Cp12-2, Both " 82.83 82 100.00 100.00 4.31e-51 PDB 3RVD "Crystal Structure Of The Binary Complex, Obtained By Soaking, Of Photosyntetic A4 Glyceraldehyde 3-phosphate Dehydrogenase (gap" 82.83 82 100.00 100.00 4.31e-51 EMBL CAB82955 "CP12 protein precursor-like protein [Arabidopsis thaliana]" 78.79 131 100.00 100.00 4.90e-48 GB AAM20142 "putative CP12 protein precursor [Arabidopsis thaliana]" 78.79 131 100.00 100.00 4.90e-48 GB AAM45071 "putative CP12 protein precursor [Arabidopsis thaliana]" 78.79 131 100.00 100.00 4.90e-48 GB AAM63795 "CP12 protein precursor-like protein [Arabidopsis thaliana]" 78.79 131 98.72 100.00 7.08e-48 GB AEE80349 "calvin cycle protein CP12-2 [Arabidopsis thaliana]" 78.79 131 100.00 100.00 4.90e-48 GB EFH52933 "CP12-2 [Arabidopsis lyrata subsp. lyrata]" 78.79 131 98.72 100.00 1.13e-47 REF NP_191800 "calvin cycle protein CP12-2 [Arabidopsis thaliana]" 78.79 131 100.00 100.00 4.90e-48 REF XP_002876674 "CP12-2 [Arabidopsis lyrata subsp. lyrata]" 78.79 131 98.72 100.00 1.13e-47 SP Q9LZP9 "RecName: Full=Calvin cycle protein CP12-2, chloroplastic; AltName: Full=CP12 domain-containing protein 2; AltName: Full=Chlorop" 78.79 131 100.00 100.00 4.90e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CP12_PROTEIN 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 'T12C14_110, AT3G62410' 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 $CP12_PROTEIN 'recombinant technology' . Escherichia coli BL21(DE3) pET28a(+) 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 $CP12_PROTEIN 1 mM '[U-13C; U-15N]' D2O 5 % [U-2H] TSP 0.1-0.2 mM 'natural abundance' H2O 95 % 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CP12_PROTEIN 1 mM [U-15N] D2O 5 % [U-2H] TSP 0.1-0.2 mM 'natural abundance' H2O 95 % 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 MM [U-15N] ENTITY, 5 % [ 2H] D2O, 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CP12_PROTEIN 1 mM 'natural abundance' D2O 5 % [U-2H] TSP 0.1-0.2 mM 'natural abundance' H2O 95 % 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CP12_PROTEIN 1 mM 'natural abundance' D2O 100 % [U-2H] TSP 0.1-0.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CP12_PROTEIN 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % [U-2H] TSP 0.1-0.2 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 'w/v %' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PROCHECK _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'LASKOWSKI, MACARTHUR, SMITH, JONES, HUTCHINSON, MORRIS, MOSS' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_NMRDRAW _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1_15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1 15N TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_HETERONUCLEAR_NOE_15N_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'HETERONUCLEAR NOE 15N' _Sample_label $sample_2 save_ save_HBHANH_18 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _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 pH 7 . pH temperature 293 . 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 TSP C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0.0 internal 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D 1 15N TOCSY' HBHANH stop_ loop_ _Sample_label $sample_2 $sample_5 $sample_3 $sample_1 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CP12 PROTEIN-LIKE PROTEIN' _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 22 ALA H H 8.31 0.02 1 2 1 22 ALA HA H 4.30 0.02 1 3 1 22 ALA HB H 1.38 0.02 1 4 1 22 ALA C C 176.81 0.15 1 5 1 22 ALA CA C 52.11 0.08 1 6 1 22 ALA CB C 19.34 0.08 1 7 1 22 ALA N N 125.39 0.13 1 8 2 23 ALA H H 8.33 0.02 1 9 2 23 ALA HA H 4.59 0.02 1 10 2 23 ALA C C 175.58 0.15 1 11 2 23 ALA CA C 50.42 0.08 1 12 2 23 ALA CB C 18.14 0.08 1 13 2 23 ALA N N 124.75 0.13 1 14 3 24 PRO HA H 4.44 0.02 1 15 3 24 PRO HB2 H 2.29 0.02 2 16 3 24 PRO HB3 H 2.29 0.02 2 17 3 24 PRO HG2 H 1.93 0.02 2 18 3 24 PRO HG3 H 1.93 0.02 2 19 3 24 PRO C C 177.11 0.15 1 20 3 24 PRO CA C 63.13 0.08 1 21 3 24 PRO CB C 32.01 0.08 1 22 3 24 PRO CG C 27.50 0.08 1 23 4 25 GLU H H 8.66 0.02 1 24 4 25 GLU HA H 4.27 0.02 1 25 4 25 GLU HB2 H 2.03 0.02 1 26 4 25 GLU HB3 H 2.03 0.02 1 27 4 25 GLU HG2 H 2.32 0.02 1 28 4 25 GLU HG3 H 2.32 0.02 1 29 4 25 GLU C C 177.10 0.15 1 30 4 25 GLU CA C 56.94 0.08 1 31 4 25 GLU CB C 30.06 0.08 1 32 4 25 GLU CG C 36.41 0.08 1 33 4 25 GLU N N 121.31 0.13 1 34 5 26 GLY H H 8.53 0.02 1 35 5 26 GLY HA2 H 4.00 0.02 1 36 5 26 GLY HA3 H 4.00 0.02 1 37 5 26 GLY C C 174.60 0.15 1 38 5 26 GLY CA C 45.33 0.08 1 39 5 26 GLY N N 110.23 0.13 1 40 6 27 GLY H H 8.30 0.02 1 41 6 27 GLY HA2 H 3.98 0.02 1 42 6 27 GLY HA3 H 3.98 0.02 1 43 6 27 GLY C C 174.06 0.15 1 44 6 27 GLY CA C 45.17 0.08 1 45 6 27 GLY N N 108.69 0.13 1 46 7 28 ILE H H 8.16 0.02 1 47 7 28 ILE HA H 4.26 0.02 1 48 7 28 ILE HB H 1.90 0.02 1 49 7 28 ILE HG12 H 1.47 0.02 2 50 7 28 ILE HG13 H 1.20 0.02 2 51 7 28 ILE HG2 H 0.96 0.02 1 52 7 28 ILE C C 176.25 0.15 1 53 7 28 ILE CA C 61.17 0.08 1 54 7 28 ILE CB C 38.87 0.08 1 55 7 28 ILE CG1 C 27.26 0.08 1 56 7 28 ILE CG2 C 17.74 0.08 1 57 7 28 ILE CD1 C 12.96 0.08 1 58 7 28 ILE N N 119.75 0.13 1 59 8 29 SER H H 8.46 0.02 1 60 8 29 SER HA H 4.53 0.02 1 61 8 29 SER HB2 H 3.91 0.02 1 62 8 29 SER HB3 H 3.91 0.02 1 63 8 29 SER C C 174.45 0.15 1 64 8 29 SER CA C 58.33 0.08 1 65 8 29 SER CB C 63.95 0.08 1 66 8 29 SER N N 119.63 0.13 1 67 13 34 LYS HA H 4.27 0.02 1 68 13 34 LYS HB2 H 1.83 0.02 1 69 13 34 LYS HB3 H 1.83 0.02 1 70 13 34 LYS HG2 H 1.47 0.02 1 71 13 34 LYS HG3 H 1.47 0.02 1 72 13 34 LYS C C 176.97 0.15 1 73 13 34 LYS CA C 56.90 0.08 1 74 13 34 LYS CB C 33.07 0.08 1 75 13 34 LYS CG C 25.03 0.08 1 76 14 35 SER H H 8.39 0.02 1 77 14 35 SER HA H 4.45 0.02 1 78 14 35 SER HB2 H 3.92 0.02 1 79 14 35 SER HB3 H 3.92 0.02 1 80 14 35 SER C C 174.97 0.15 1 81 14 35 SER CA C 58.54 0.08 1 82 14 35 SER CB C 63.67 0.08 1 83 14 35 SER N N 117.05 0.13 1 84 17 38 GLU C C 175.42 0.15 1 85 17 38 GLU CA C 55.24 0.08 1 86 17 38 GLU CB C 32.99 0.08 1 87 18 39 ALA H H 8.37 0.02 1 88 18 39 ALA N N 125.78 0.13 1 89 19 40 GLN HB2 H 2.19 0.02 1 90 19 40 GLN HB3 H 2.19 0.02 1 91 19 40 GLN HG2 H 2.42 0.02 1 92 19 40 GLN HG3 H 2.42 0.02 1 93 19 40 GLN HE21 H 6.90 0.02 1 94 19 40 GLN HE22 H 7.53 0.02 1 95 19 40 GLN CG C 33.87 0.08 1 96 19 40 GLN CD C 180.30 0.15 1 97 19 40 GLN NE2 N 111.77 0.13 1 98 20 41 GLU HB2 H 2.08 0.02 2 99 20 41 GLU HB3 H 1.93 0.02 2 100 20 41 GLU C C 176.96 0.15 1 101 20 41 GLU CA C 57.01 0.08 1 102 20 41 GLU CB C 30.17 0.08 1 103 20 41 GLU CG C 36.56 0.08 1 104 21 42 THR H H 8.24 0.02 1 105 21 42 THR HA H 4.37 0.02 1 106 21 42 THR HB H 3.87 0.02 1 107 21 42 THR C C 174.84 0.15 1 108 21 42 THR CA C 62.54 0.08 1 109 21 42 THR CB C 69.84 0.08 1 110 21 42 THR N N 115.00 0.13 1 111 23 44 ALA HA H 4.47 0.02 1 112 23 44 ALA HB H 1.41 0.02 1 113 23 44 ALA C C 177.41 0.15 1 114 23 44 ALA CA C 52.41 0.08 1 115 23 44 ALA CB C 19.90 0.08 1 116 24 45 GLY H H 8.13 0.02 1 117 24 45 GLY HA2 H 3.99 0.02 2 118 24 45 GLY HA3 H 3.88 0.02 2 119 24 45 GLY C C 171.93 0.15 1 120 24 45 GLY CA C 44.67 0.08 1 121 24 45 GLY N N 108.06 0.13 1 122 25 46 ASP H H 7.93 0.02 1 123 25 46 ASP HA H 4.79 0.02 1 124 25 46 ASP HB2 H 2.58 0.02 1 125 25 46 ASP HB3 H 2.58 0.02 1 126 25 46 ASP CA C 51.87 0.08 1 127 25 46 ASP CB C 42.81 0.08 1 128 25 46 ASP N N 118.59 0.13 1 129 27 48 VAL HA H 4.92 0.02 1 130 27 48 VAL HB H 2.11 0.02 1 131 27 48 VAL C C 176.35 0.15 1 132 27 48 VAL CA C 62.70 0.08 1 133 27 48 VAL CB C 32.61 0.08 1 134 28 49 SER H H 8.42 0.02 1 135 28 49 SER HA H 4.52 0.02 1 136 28 49 SER HB2 H 4.04 0.02 2 137 28 49 SER HB3 H 3.91 0.02 2 138 28 49 SER C C 175.35 0.15 1 139 28 49 SER CA C 57.77 0.08 1 140 28 49 SER CB C 64.17 0.08 1 141 28 49 SER N N 119.87 0.13 1 142 29 50 GLY H H 8.63 0.02 1 143 29 50 GLY C C 174.57 0.15 1 144 29 50 GLY CA C 46.00 0.08 1 145 29 50 GLY N N 111.27 0.13 1 146 30 51 GLU H H 8.49 0.02 1 147 30 51 GLU CA C 56.98 0.08 1 148 30 51 GLU CB C 29.49 0.08 1 149 30 51 GLU N N 120.23 0.13 1 150 35 56 TRP HA H 4.65 0.02 1 151 35 56 TRP HB2 H 3.35 0.02 2 152 35 56 TRP HB3 H 3.25 0.02 2 153 35 56 TRP HD1 H 7.29 0.02 1 154 35 56 TRP HE1 H 10.13 0.02 1 155 35 56 TRP HE3 H 7.61 0.02 1 156 35 56 TRP HZ2 H 7.43 0.02 1 157 35 56 TRP HZ3 H 7.11 0.02 1 158 35 56 TRP HH2 H 7.19 0.02 1 159 35 56 TRP NE1 N 129.52 0.13 1 160 41 62 LEU HA H 4.30 0.02 1 161 41 62 LEU HB2 H 1.69 0.02 1 162 41 62 LEU HB3 H 1.69 0.02 1 163 41 62 LEU HD1 H 0.90 0.02 1 164 41 62 LEU HD2 H 0.90 0.02 1 165 41 62 LEU C C 178.17 0.15 1 166 41 62 LEU CA C 55.91 0.08 1 167 41 62 LEU CB C 42.21 0.08 1 168 42 63 SER H H 8.31 0.02 1 169 42 63 SER HA H 4.37 0.02 1 170 42 63 SER HB2 H 3.93 0.02 1 171 42 63 SER HB3 H 3.93 0.02 1 172 42 63 SER C C 175.27 0.15 1 173 42 63 SER CA C 58.95 0.08 1 174 42 63 SER CB C 63.67 0.08 1 175 42 63 SER N N 116.28 0.13 1 176 45 66 ALA HA H 4.27 0.02 1 177 45 66 ALA HB H 1.46 0.02 1 178 45 66 ALA C C 178.84 0.15 1 179 45 66 ALA CA C 53.48 0.08 1 180 45 66 ALA CB C 18.76 0.08 1 181 46 67 SER H H 8.12 0.02 1 182 46 67 SER C C 175.13 0.15 1 183 46 67 SER CA C 59.55 0.08 1 184 46 67 SER CB C 63.40 0.08 1 185 46 67 SER N N 114.22 0.13 1 186 47 68 HIS HA H 4.63 0.02 1 187 47 68 HIS HB2 H 3.25 0.02 1 188 47 68 HIS HB3 H 3.25 0.02 1 189 47 68 HIS C C 175.43 0.15 1 190 47 68 HIS CA C 56.66 0.08 1 191 47 68 HIS CB C 29.65 0.08 1 192 48 69 ALA H H 8.11 0.02 1 193 48 69 ALA HA H 4.25 0.02 1 194 48 69 ALA HB H 1.45 0.02 1 195 48 69 ALA C C 178.32 0.15 1 196 48 69 ALA CA C 53.46 0.08 1 197 48 69 ALA CB C 18.87 0.08 1 198 48 69 ALA N N 123.60 0.13 1 199 49 70 ARG H H 8.25 0.02 1 200 49 70 ARG HB2 H 1.88 0.02 1 201 49 70 ARG HB3 H 1.88 0.02 1 202 49 70 ARG HG2 H 1.67 0.02 1 203 49 70 ARG HG3 H 1.67 0.02 1 204 49 70 ARG HD2 H 3.23 0.02 5 205 49 70 ARG HD3 H 3.23 0.02 5 206 49 70 ARG HE H 7.19 0.02 5 207 49 70 ARG CA C 56.71 0.08 1 208 49 70 ARG CB C 30.44 0.08 1 209 49 70 ARG CG C 27.28 0.08 1 210 49 70 ARG CZ C 175.12 0.15 1 211 49 70 ARG N N 119.24 0.13 1 212 49 70 ARG NE N 84.52 0.13 1 213 50 71 ASP H H 8.21 0.02 1 214 50 71 ASP HA H 4.58 0.02 1 215 50 71 ASP HB2 H 2.71 0.02 1 216 50 71 ASP HB3 H 2.71 0.02 1 217 50 71 ASP C C 176.48 0.15 1 218 50 71 ASP CA C 54.77 0.08 1 219 50 71 ASP CB C 40.92 0.08 1 220 50 71 ASP N N 120.56 0.13 1 221 51 72 LYS H H 8.16 0.02 1 222 51 72 LYS HA H 4.28 0.02 1 223 51 72 LYS HB2 H 1.80 0.02 1 224 51 72 LYS HB3 H 1.80 0.02 1 225 51 72 LYS HG2 H 1.46 0.02 1 226 51 72 LYS HG3 H 1.46 0.02 1 227 51 72 LYS C C 176.64 0.15 1 228 51 72 LYS CA C 56.55 0.08 1 229 51 72 LYS CB C 32.79 0.08 1 230 51 72 LYS CG C 24.83 0.08 1 231 51 72 LYS N N 121.55 0.13 1 232 52 73 LYS H H 8.28 0.02 1 233 52 73 LYS HA H 4.29 0.02 1 234 52 73 LYS HB2 H 1.82 0.02 1 235 52 73 LYS HB3 H 1.82 0.02 1 236 52 73 LYS HG2 H 1.46 0.02 1 237 52 73 LYS HG3 H 1.46 0.02 1 238 52 73 LYS C C 176.80 0.15 1 239 52 73 LYS CA C 56.49 0.08 1 240 52 73 LYS CB C 32.92 0.08 1 241 52 73 LYS CG C 24.91 0.08 1 242 52 73 LYS N N 122.06 0.13 1 243 53 74 LYS H H 8.38 0.02 1 244 53 74 LYS HA H 4.29 0.02 1 245 53 74 LYS HB2 H 1.82 0.02 1 246 53 74 LYS HB3 H 1.82 0.02 1 247 53 74 LYS HG2 H 1.47 0.02 1 248 53 74 LYS HG3 H 1.47 0.02 1 249 53 74 LYS C C 176.65 0.15 1 250 53 74 LYS CB C 32.99 0.08 1 251 53 74 LYS CG C 24.91 0.08 1 252 53 74 LYS N N 122.69 0.13 1 253 54 75 ALA H H 8.50 0.02 1 254 54 75 ALA HA H 4.32 0.02 1 255 54 75 ALA HB H 1.42 0.02 1 256 54 75 ALA C C 177.56 0.15 1 257 54 75 ALA CA C 52.62 0.08 1 258 54 75 ALA CB C 19.00 0.08 1 259 54 75 ALA N N 125.58 0.13 1 260 55 76 ASP H H 8.32 0.02 1 261 55 76 ASP HA H 4.60 0.02 1 262 55 76 ASP HB2 H 2.74 0.02 1 263 55 76 ASP HB3 H 2.74 0.02 1 264 55 76 ASP C C 176.95 0.15 1 265 55 76 ASP CA C 54.24 0.08 1 266 55 76 ASP CB C 41.07 0.08 1 267 55 76 ASP N N 119.45 0.13 1 268 56 77 GLY H H 8.40 0.02 1 269 56 77 GLY HA2 H 4.06 0.02 2 270 56 77 GLY HA3 H 3.94 0.02 2 271 56 77 GLY C C 174.21 0.15 1 272 56 77 GLY CA C 45.41 0.08 1 273 56 77 GLY N N 109.36 0.13 1 274 57 78 SER H H 8.23 0.02 1 275 57 78 SER HA H 4.44 0.02 1 276 57 78 SER HB2 H 3.87 0.02 1 277 57 78 SER HB3 H 3.87 0.02 1 278 57 78 SER C C 173.83 0.15 1 279 57 78 SER CA C 58.50 0.08 1 280 57 78 SER CB C 64.05 0.08 1 281 57 78 SER N N 115.72 0.13 1 282 58 79 ASP H H 8.60 0.02 1 283 58 79 ASP HA H 4.97 0.02 1 284 58 79 ASP HB2 H 2.87 0.02 2 285 58 79 ASP HB3 H 2.66 0.02 2 286 58 79 ASP CA C 52.04 0.08 1 287 58 79 ASP CB C 41.84 0.08 1 288 58 79 ASP N N 123.58 0.13 1 289 59 80 PRO HA H 4.44 0.02 1 290 59 80 PRO HB2 H 2.36 0.02 2 291 59 80 PRO HB3 H 2.01 0.02 2 292 59 80 PRO C C 178.09 0.15 1 293 59 80 PRO CA C 64.13 0.08 1 294 59 80 PRO CB C 32.21 0.08 1 295 59 80 PRO CG C 27.52 0.08 1 296 60 81 LEU H H 8.43 0.02 1 297 60 81 LEU HA H 4.34 0.02 1 298 60 81 LEU HB2 H 1.70 0.02 1 299 60 81 LEU HB3 H 1.70 0.02 1 300 60 81 LEU HD1 H 0.85 0.02 1 301 60 81 LEU HD2 H 0.85 0.02 1 302 60 81 LEU C C 177.75 0.15 1 303 60 81 LEU CA C 56.15 0.08 1 304 60 81 LEU CB C 41.68 0.08 1 305 60 81 LEU CG C 27.05 0.08 1 306 60 81 LEU CD1 C 24.83 0.08 2 307 60 81 LEU CD2 C 23.93 0.08 2 308 60 81 LEU N N 120.90 0.13 1 309 61 82 GLU H H 7.96 0.02 1 310 61 82 GLU HA H 3.91 0.02 1 311 61 82 GLU HB2 H 2.11 0.02 1 312 61 82 GLU HB3 H 2.11 0.02 1 313 61 82 GLU C C 178.63 0.15 1 314 61 82 GLU CA C 59.45 0.08 1 315 61 82 GLU CB C 29.66 0.08 1 316 61 82 GLU CG C 36.42 0.08 1 317 61 82 GLU N N 120.39 0.13 1 318 62 83 GLU H H 8.15 0.02 1 319 62 83 GLU HA H 4.12 0.02 1 320 62 83 GLU HB2 H 2.06 0.02 1 321 62 83 GLU HB3 H 2.06 0.02 1 322 62 83 GLU C C 178.32 0.15 1 323 62 83 GLU CA C 56.65 0.08 1 324 62 83 GLU CB C 29.58 0.08 1 325 62 83 GLU CG C 36.35 0.08 1 326 62 83 GLU N N 118.10 0.13 1 327 63 84 TYR H H 8.08 0.02 1 328 63 84 TYR HA H 4.29 0.02 1 329 63 84 TYR HB2 H 3.21 0.02 2 330 63 84 TYR HB3 H 3.02 0.02 2 331 63 84 TYR HD1 H 7.06 0.02 3 332 63 84 TYR HD2 H 7.06 0.02 3 333 63 84 TYR HE1 H 6.88 0.02 3 334 63 84 TYR HE2 H 6.88 0.02 3 335 63 84 TYR C C 178.78 0.15 1 336 63 84 TYR CA C 61.51 0.08 1 337 63 84 TYR CB C 38.59 0.08 1 338 63 84 TYR N N 120.94 0.13 1 339 64 85 CYS H H 8.81 0.02 1 340 64 85 CYS HA H 4.54 0.02 1 341 64 85 CYS HB2 H 3.07 0.02 2 342 64 85 CYS HB3 H 2.81 0.02 2 343 64 85 CYS C C 176.76 0.15 1 344 64 85 CYS CA C 55.23 0.08 1 345 64 85 CYS CB C 36.57 0.08 1 346 64 85 CYS N N 116.40 0.13 1 347 65 86 LYS H H 7.70 0.02 1 348 65 86 LYS HA H 4.07 0.02 1 349 65 86 LYS HB2 H 1.90 0.02 1 350 65 86 LYS HB3 H 1.90 0.02 1 351 65 86 LYS HG2 H 1.44 0.02 1 352 65 86 LYS HG3 H 1.44 0.02 1 353 65 86 LYS HD2 H 1.62 0.02 1 354 65 86 LYS HD3 H 1.62 0.02 1 355 65 86 LYS C C 177.87 0.15 1 356 65 86 LYS CA C 59.05 0.08 1 357 65 86 LYS CB C 32.00 0.08 1 358 65 86 LYS CG C 24.96 0.08 1 359 65 86 LYS N N 121.42 0.13 1 360 66 87 ASP H H 7.18 0.02 1 361 66 87 ASP HA H 4.68 0.02 1 362 66 87 ASP HB2 H 2.67 0.02 2 363 66 87 ASP HB3 H 2.45 0.02 2 364 66 87 ASP C C 175.74 0.15 1 365 66 87 ASP CA C 54.99 0.08 1 366 66 87 ASP CB C 41.97 0.08 1 367 66 87 ASP N N 116.02 0.13 1 368 67 88 ASN H H 7.51 0.02 1 369 67 88 ASN HA H 5.12 0.02 1 370 67 88 ASN HB2 H 2.40 0.02 2 371 67 88 ASN HB3 H 2.03 0.02 2 372 67 88 ASN HD21 H 6.52 0.02 2 373 67 88 ASN HD22 H 7.03 0.02 2 374 67 88 ASN CA C 51.60 0.08 1 375 67 88 ASN CB C 39.85 0.08 1 376 67 88 ASN CG C 178.17 0.15 1 377 67 88 ASN N N 117.17 0.13 1 378 67 88 ASN ND2 N 118.09 0.13 1 379 68 89 PRO HA H 4.40 0.02 1 380 68 89 PRO HB2 H 2.35 0.02 2 381 68 89 PRO HB3 H 2.01 0.02 2 382 68 89 PRO HG2 H 2.03 0.02 2 383 68 89 PRO HG3 H 1.92 0.02 2 384 68 89 PRO HD2 H 3.57 0.02 2 385 68 89 PRO HD3 H 3.36 0.02 2 386 68 89 PRO C C 177.71 0.15 1 387 68 89 PRO CA C 65.24 0.08 1 388 68 89 PRO CB C 32.23 0.08 1 389 68 89 PRO CG C 27.50 0.08 1 390 68 89 PRO CD C 50.35 0.08 1 391 69 90 GLU H H 8.74 0.02 1 392 69 90 GLU HA H 4.39 0.02 1 393 69 90 GLU HB2 H 2.22 0.02 2 394 69 90 GLU HB3 H 1.97 0.02 2 395 69 90 GLU HG2 H 2.29 0.02 1 396 69 90 GLU HG3 H 2.29 0.02 1 397 69 90 GLU C C 177.11 0.15 1 398 69 90 GLU CA C 56.13 0.08 1 399 69 90 GLU CB C 28.85 0.08 1 400 69 90 GLU CG C 36.48 0.08 1 401 69 90 GLU N N 117.09 0.13 1 402 70 91 THR H H 7.35 0.02 1 403 70 91 THR HA H 4.53 0.02 1 404 70 91 THR HB H 4.34 0.02 1 405 70 91 THR HG2 H 1.37 0.02 1 406 70 91 THR C C 176.26 0.15 1 407 70 91 THR CA C 61.40 0.08 1 408 70 91 THR CB C 70.90 0.08 1 409 70 91 THR CG2 C 22.94 0.08 1 410 70 91 THR N N 111.55 0.13 1 411 71 92 ASN H H 9.14 0.02 1 412 71 92 ASN HA H 4.38 0.02 1 413 71 92 ASN HB2 H 2.86 0.02 1 414 71 92 ASN HB3 H 2.86 0.02 1 415 71 92 ASN HD21 H 7.82 0.02 1 416 71 92 ASN HD22 H 7.05 0.02 1 417 71 92 ASN C C 177.72 0.15 1 418 71 92 ASN CA C 56.76 0.08 1 419 71 92 ASN CB C 38.33 0.08 1 420 71 92 ASN CG C 176.24 0.15 1 421 71 92 ASN N N 122.70 0.13 1 422 71 92 ASN ND2 N 113.35 0.13 1 423 72 93 GLU H H 9.80 0.02 1 424 72 93 GLU HA H 4.23 0.02 1 425 72 93 GLU HB2 H 2.12 0.02 1 426 72 93 GLU HB3 H 2.12 0.02 1 427 72 93 GLU C C 176.81 0.15 1 428 72 93 GLU CA C 58.66 0.08 1 429 72 93 GLU CB C 28.82 0.08 1 430 72 93 GLU CG C 36.72 0.08 1 431 72 93 GLU N N 118.08 0.13 1 432 73 94 CYS H H 7.69 0.02 1 433 73 94 CYS HA H 4.84 0.02 1 434 73 94 CYS HB2 H 3.17 0.02 2 435 73 94 CYS HB3 H 2.88 0.02 2 436 73 94 CYS C C 175.28 0.15 1 437 73 94 CYS CA C 55.37 0.08 1 438 73 94 CYS CB C 39.61 0.08 1 439 73 94 CYS N N 117.02 0.13 1 440 74 95 ARG H H 7.79 0.02 1 441 74 95 ARG HA H 4.40 0.02 1 442 74 95 ARG HB2 H 1.84 0.02 1 443 74 95 ARG HB3 H 1.84 0.02 1 444 74 95 ARG HG2 H 1.68 0.02 1 445 74 95 ARG HG3 H 1.68 0.02 1 446 74 95 ARG HD2 H 3.23 0.02 5 447 74 95 ARG HD3 H 3.23 0.02 5 448 74 95 ARG HE H 7.19 0.02 5 449 74 95 ARG C C 176.50 0.15 1 450 74 95 ARG CA C 57.12 0.08 1 451 74 95 ARG CB C 30.76 0.08 1 452 74 95 ARG CG C 27.03 0.08 1 453 74 95 ARG N N 121.93 0.13 1 454 74 95 ARG NE N 84.52 0.13 1 455 75 96 THR H H 8.10 0.02 1 456 75 96 THR HA H 4.34 0.02 1 457 75 96 THR HB H 4.20 0.02 1 458 75 96 THR HG2 H 1.15 0.02 1 459 75 96 THR C C 174.10 0.15 1 460 75 96 THR CA C 61.72 0.08 1 461 75 96 THR CB C 69.70 0.08 1 462 75 96 THR CG2 C 21.48 0.08 1 463 75 96 THR N N 113.20 0.13 1 464 76 97 TYR H H 8.06 0.02 1 465 76 97 TYR HA H 4.59 0.02 1 466 76 97 TYR HB2 H 3.16 0.02 2 467 76 97 TYR HB3 H 2.95 0.02 2 468 76 97 TYR HD1 H 7.14 0.02 3 469 76 97 TYR HD2 H 7.14 0.02 3 470 76 97 TYR HE1 H 6.81 0.02 3 471 76 97 TYR HE2 H 6.81 0.02 3 472 76 97 TYR C C 175.28 0.15 1 473 76 97 TYR CA C 57.92 0.08 1 474 76 97 TYR CB C 39.08 0.08 1 475 76 97 TYR N N 121.92 0.13 1 476 77 98 ASP H H 8.31 0.02 1 477 77 98 ASP HA H 4.63 0.02 1 478 77 98 ASP HB2 H 2.74 0.02 2 479 77 98 ASP HB3 H 2.55 0.02 2 480 77 98 ASP C C 174.82 0.15 1 481 77 98 ASP CA C 54.30 0.08 1 482 77 98 ASP CB C 41.20 0.08 1 483 77 98 ASP N N 122.13 0.13 1 484 78 99 ASN H H 7.90 0.02 1 485 78 99 ASN HA H 4.45 0.02 1 486 78 99 ASN HB2 H 2.74 0.02 2 487 78 99 ASN HB3 H 2.66 0.02 2 488 78 99 ASN HD21 H 6.83 0.02 1 489 78 99 ASN HD22 H 7.50 0.02 1 490 78 99 ASN CA C 54.78 0.08 1 491 78 99 ASN CB C 40.45 0.08 1 492 78 99 ASN CG C 178.23 0.15 1 493 78 99 ASN N N 123.99 0.13 1 494 78 99 ASN ND2 N 112.68 0.13 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 204 '205,446,447' '206,448' stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label 'HETERONUCLEAR NOE 15N' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'CP12 PROTEIN-LIKE PROTEIN' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description 'I do not understand what NOE ref val refer to, then I put the value given as an example' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 79 ASP 0.431 0.003 81 LEU 0.670 0.002 82 GLU 0.661 0.002 83 GLU 0.929 0.004 84 TYR 0.821 0.004 85 CYS 0.705 0.002 86 LYS 0.744 0.002 87 ASP 0.594 0.004 88 ASN 0.603 0.002 90 GLU 0.633 0.002 91 THR 0.585 0.002 92 ASN 0.737 0.006 93 GLU 0.739 0.005 94 CYS 0.675 0.003 95 ARG 0.494 0.002 96 THR 0.437 0.002 97 TYR 0.304 0.002 98 ASP 0.086 0.001 99 ASN -0.072 0.001 stop_ save_