data_6790 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Stearoyl-ACP from Spinach ; _BMRB_accession_number 6790 _BMRB_flat_file_name bmr6790.str _Entry_type original _Submission_date 2005-08-25 _Accession_date 2005-08-29 _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 Zornetzer Gregory A. . 2 Fox Brian G. . 3 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 435 "13C chemical shifts" 296 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of spinach acyl carrier protein with decanoate and stearate' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16618110 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zornetzer Gregory A. . 2 Fox Brian G. . 3 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5217 _Page_last 5227 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '18:0 ACP from spinach' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Spinach Acyl carrier protein' $A Phosphopantetheine $PNS Stearate $STE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details "Spinach ACP with a covalently attached 4' phosphopantetheine. A stearate molecule is covalently attached to the thiol of 4' phosphopantetheine" save_ ######################## # Monomeric polymers # ######################## save_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Spinach Acyl Carrier Protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; AKKETIDKVSDIVKEKLALG ADVVVTADSEFSKLGADSLD TVEIVMNLEEEFGINVDEDK AQDISTIQQAADVIEGLLEK KA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 LYS 4 GLU 5 THR 6 ILE 7 ASP 8 LYS 9 VAL 10 SER 11 ASP 12 ILE 13 VAL 14 LYS 15 GLU 16 LYS 17 LEU 18 ALA 19 LEU 20 GLY 21 ALA 22 ASP 23 VAL 24 VAL 25 VAL 26 THR 27 ALA 28 ASP 29 SER 30 GLU 31 PHE 32 SER 33 LYS 34 LEU 35 GLY 36 ALA 37 ASP 38 SER 39 LEU 40 ASP 41 THR 42 VAL 43 GLU 44 ILE 45 VAL 46 MET 47 ASN 48 LEU 49 GLU 50 GLU 51 GLU 52 PHE 53 GLY 54 ILE 55 ASN 56 VAL 57 ASP 58 GLU 59 ASP 60 LYS 61 ALA 62 GLN 63 ASP 64 ILE 65 SER 66 THR 67 ILE 68 GLN 69 GLN 70 ALA 71 ALA 72 ASP 73 VAL 74 ILE 75 GLU 76 GLY 77 LEU 78 LEU 79 GLU 80 LYS 81 LYS 82 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type non-polymer _Name_common "PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code . _PDB_code PNS _Molecular_mass 358.348 _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 Wed Nov 16 15:04:29 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 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 O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_STE _Saveframe_category ligand _Mol_type non-polymer _Name_common "STE (STEARIC ACID)" _BMRB_code . _PDB_code STE _Molecular_mass 284.477 _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 Wed Nov 16 15:07:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 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 DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? 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 $A Spinach . Eukaryota Viridiplantae Spinacia oleracea 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 $A 'recombinant technology' 'E coli' Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN-18-ACP _Saveframe_category sample _Sample_type solution _Details "13C/15N labeled ACP with attached 4' phosphopantetheine and stearate" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A 2 mM '[U-15N; U-13C]' $PNS 2 mM . $STE 2 mM . 'MES pH 6.1' 5 mM . NaCl 100 mM . stop_ save_ save_N-18-ACP-2mM _Saveframe_category sample _Sample_type solution _Details "15N labeled ACP with attached 4' phosphopantetheine and stearate at high concentration" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A 2 mM [U-15N] $PNS 2 mM . $STE 2 mM . 'MES pH 6.1' 5 mM . NaCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name 'UCSF Sparky' _Version 3.111 loop_ _Vendor _Address _Electronic_address 'University of California, San Francisco' . sparky@cgl.ucsf.edu stop_ loop_ _Task 'Peak picking, manual assignment' stop_ _Details ; Peak picking and analysis software from UCSF. http://www.cgl.ucsf.edu/home/sparky/ ; save_ save_Cyana _Saveframe_category software _Name Cyana _Version 2.0 loop_ _Vendor _Address _Electronic_address 'L.A. Systems, Inc.' ; L.A.Systems, Inc. Grace Building 5F, 1-6-2 Ekihigashi-dori Oyama, Tochigi, 323-0022 JAPAN ; support@las.jp stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRpipe _Version '2.3 Rev 2004.245.17.31' loop_ _Vendor _Address _Electronic_address 'Bax Group, NIH' . delaglio@nih.gov stop_ loop_ _Task 'Spectrum processing, automated NOESY peak picking, angular restraint table' stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Clore Group, NIH' . xplor-nih@nmr.cit.nih.gov stop_ loop_ _Task 'structure calculation, docking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_Bruker_DMX_750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_Bruker_DMX_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'Cryoprobe system' save_ save_Varian_Inova_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details 'Cold Probe installed' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $CN-18-ACP save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $CN-18-ACP save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $CN-18-ACP save_ save_TOCSY-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N_HSQC _Sample_label $N-18-ACP-2mM save_ save_NOESY-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N_HSQC _Sample_label $N-18-ACP-2mM save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $CN-18-ACP save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $CN-18-ACP save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $CN-18-ACP save_ save_HCAN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCAN _Sample_label $CN-18-ACP save_ save_HCA(CO)N_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCA(CO)N _Sample_label $CN-18-ACP save_ save_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $CN-18-ACP save_ save_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $CN-18-ACP save_ save_HCCH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label $CN-18-ACP save_ save_NOESY-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-13C_HSQC _Sample_label $CN-18-ACP save_ save_f1_filtered_1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1 filtered 1H TOCSY' _Sample_label . save_ save_f1_filtered_1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1 filtered 1H NOESY' _Sample_label $CN-18-ACP save_ save_f1_filtered_NOESY_15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1 filtered NOESY 15N HSQC' _Sample_label $CN-18-ACP save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCAN _Saveframe_category NMR_applied_experiment _Experiment_name HCAN _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCA(CO)N _Saveframe_category NMR_applied_experiment _Experiment_name HCA(CO)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_C(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_f1_filtered_1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 'f1 filtered 1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_f1_filtered_NOESY_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'f1 filtered NOESY 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 0.01 pH temperature 287 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC TOCSY-15N_HSQC NOESY-15N_HSQC HNCO HNCACB HNCA CBCA(CO)NH HCAN HCA(CO)N H(CCO)NH C(CO)NH HCCH_TOCSY NOESY-13C_HSQC stop_ loop_ _Sample_label $CN-18-ACP $N-18-ACP-2mM stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Spinach Acyl carrier 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 1 ALA HA H 4.397 0.019 1 2 1 1 ALA HB H 1.373 0.022 1 3 1 1 ALA C C 174.179 0.100 1 4 1 1 ALA CA C 51.031 0.133 1 5 1 1 ALA CB C 20.365 0.067 1 6 1 1 ALA N N 98.053 0.080 1 7 2 2 LYS H H 10.818 0.013 1 8 2 2 LYS HA H 4.329 0.011 1 9 2 2 LYS HB2 H 2.155 0.010 1 10 2 2 LYS HB3 H 1.930 0.010 1 11 2 2 LYS HG2 H 1.657 0.010 2 12 2 2 LYS HG3 H 1.657 0.010 2 13 2 2 LYS HE2 H 2.980 0.010 2 14 2 2 LYS HE3 H 2.980 0.010 2 15 2 2 LYS C C 177.943 0.100 1 16 2 2 LYS CA C 56.192 0.115 1 17 2 2 LYS CB C 32.877 0.033 1 18 2 2 LYS CG C 25.315 0.050 1 19 2 2 LYS CD C 29.206 0.050 1 20 2 2 LYS CE C 41.908 0.050 1 21 2 2 LYS N N 124.167 0.054 1 22 3 3 LYS H H 9.002 0.012 1 23 3 3 LYS HA H 3.886 0.016 1 24 3 3 LYS HB2 H 1.783 0.017 1 25 3 3 LYS HB3 H 1.996 0.018 1 26 3 3 LYS HG2 H 1.476 0.013 2 27 3 3 LYS HG3 H 1.476 0.013 2 28 3 3 LYS HD2 H 1.668 0.016 2 29 3 3 LYS HD3 H 1.668 0.016 2 30 3 3 LYS HE2 H 3.078 0.013 2 31 3 3 LYS HE3 H 3.078 0.013 2 32 3 3 LYS C C 177.782 0.100 1 33 3 3 LYS CA C 59.710 0.110 1 34 3 3 LYS CB C 32.649 0.090 1 35 3 3 LYS CG C 24.654 0.055 1 36 3 3 LYS CD C 28.872 0.183 1 37 3 3 LYS CE C 42.112 0.112 1 38 3 3 LYS N N 124.965 0.050 1 39 4 4 GLU H H 9.347 0.015 1 40 4 4 GLU HA H 4.204 0.016 1 41 4 4 GLU HB2 H 2.126 0.003 1 42 4 4 GLU HB3 H 2.058 0.010 1 43 4 4 GLU HG2 H 2.493 0.008 2 44 4 4 GLU HG3 H 2.404 0.013 2 45 4 4 GLU C C 179.093 0.100 1 46 4 4 GLU CA C 60.031 0.073 1 47 4 4 GLU CB C 29.090 0.122 1 48 4 4 GLU CG C 36.525 0.149 1 49 4 4 GLU N N 115.310 0.039 1 50 5 5 THR H H 7.288 0.016 1 51 5 5 THR HA H 4.093 0.018 1 52 5 5 THR HB H 4.313 0.016 1 53 5 5 THR HG2 H 1.236 0.017 1 54 5 5 THR C C 176.491 0.100 1 55 5 5 THR CA C 65.571 0.126 1 56 5 5 THR CB C 67.705 0.067 1 57 5 5 THR CG2 C 24.245 0.084 1 58 5 5 THR N N 116.885 0.032 1 59 6 6 ILE H H 7.825 0.014 1 60 6 6 ILE HA H 3.246 0.020 1 61 6 6 ILE HB H 2.076 0.019 1 62 6 6 ILE HG12 H 1.579 0.005 1 63 6 6 ILE HG13 H 0.781 0.001 1 64 6 6 ILE HG2 H 0.836 0.018 1 65 6 6 ILE HD1 H 0.796 0.007 1 66 6 6 ILE C C 178.691 0.100 1 67 6 6 ILE CA C 65.463 0.106 1 68 6 6 ILE CB C 37.628 0.055 1 69 6 6 ILE CG1 C 29.542 0.025 1 70 6 6 ILE CG2 C 16.864 0.079 1 71 6 6 ILE CD1 C 12.936 0.078 1 72 6 6 ILE N N 121.835 0.038 1 73 7 7 ASP H H 9.186 0.014 1 74 7 7 ASP HA H 4.331 0.019 1 75 7 7 ASP HB2 H 2.694 0.010 2 76 7 7 ASP HB3 H 2.750 0.010 2 77 7 7 ASP C C 177.602 0.100 1 78 7 7 ASP CA C 57.598 0.062 1 79 7 7 ASP CB C 39.835 0.130 1 80 7 7 ASP N N 122.191 0.061 1 81 8 8 LYS H H 7.643 0.016 1 82 8 8 LYS HA H 4.294 0.018 1 83 8 8 LYS HB2 H 2.041 0.012 1 84 8 8 LYS HB3 H 2.174 0.020 1 85 8 8 LYS HG2 H 1.513 0.005 1 86 8 8 LYS HG3 H 1.617 0.002 1 87 8 8 LYS HD2 H 1.622 0.004 1 88 8 8 LYS HD3 H 1.712 0.003 1 89 8 8 LYS HE2 H 2.792 0.001 2 90 8 8 LYS HE3 H 2.792 0.001 2 91 8 8 LYS C C 179.220 0.100 1 92 8 8 LYS CA C 58.832 0.168 1 93 8 8 LYS CB C 32.140 0.042 1 94 8 8 LYS CG C 25.029 0.086 1 95 8 8 LYS CD C 28.275 0.137 1 96 8 8 LYS CE C 41.307 0.048 1 97 8 8 LYS N N 119.620 0.034 1 98 9 9 VAL H H 8.439 0.014 1 99 9 9 VAL HA H 3.615 0.019 1 100 9 9 VAL HB H 2.238 0.017 1 101 9 9 VAL HG1 H 1.132 0.007 2 102 9 9 VAL HG2 H 1.132 0.007 2 103 9 9 VAL C C 177.645 0.100 1 104 9 9 VAL CA C 67.147 0.181 1 105 9 9 VAL CB C 31.804 0.116 1 106 9 9 VAL CG1 C 23.533 0.061 1 107 9 9 VAL CG2 C 22.762 0.328 1 108 9 9 VAL N N 117.786 0.046 1 109 10 10 SER H H 8.649 0.016 1 110 10 10 SER HA H 3.899 0.017 1 111 10 10 SER HB2 H 4.168 0.002 1 112 10 10 SER HB3 H 3.755 0.003 1 113 10 10 SER C C 175.314 0.100 1 114 10 10 SER CA C 63.001 0.076 1 115 10 10 SER CB C 62.836 0.052 1 116 10 10 SER N N 114.501 0.066 1 117 11 11 ASP H H 8.482 0.008 1 118 11 11 ASP HA H 4.378 0.026 1 119 11 11 ASP HB2 H 2.708 0.018 2 120 11 11 ASP HB3 H 2.938 0.019 2 121 11 11 ASP CA C 57.706 0.078 1 122 11 11 ASP CB C 40.316 0.050 1 123 11 11 ASP N N 121.643 0.047 1 124 12 12 ILE H H 7.875 0.019 1 125 12 12 ILE HA H 3.895 0.018 1 126 12 12 ILE HB H 2.071 0.019 1 127 12 12 ILE HG12 H 1.871 0.004 2 128 12 12 ILE HG13 H 1.285 0.002 2 129 12 12 ILE HG2 H 0.990 0.014 1 130 12 12 ILE HD1 H 0.847 0.005 1 131 12 12 ILE C C 178.278 0.100 1 132 12 12 ILE CA C 65.023 0.070 1 133 12 12 ILE CB C 38.234 0.090 1 134 12 12 ILE CG1 C 30.345 0.025 1 135 12 12 ILE CG2 C 17.332 0.131 1 136 12 12 ILE CD1 C 14.080 0.133 1 137 12 12 ILE N N 121.950 0.044 1 138 13 13 VAL H H 8.543 0.011 1 139 13 13 VAL HA H 3.476 0.018 1 140 13 13 VAL HB H 2.294 0.018 1 141 13 13 VAL HG1 H 1.195 0.017 2 142 13 13 VAL HG2 H 0.975 0.008 2 143 13 13 VAL C C 177.174 0.100 1 144 13 13 VAL CA C 67.497 0.084 1 145 13 13 VAL CB C 31.601 0.105 1 146 13 13 VAL CG1 C 24.307 0.086 1 147 13 13 VAL CG2 C 21.892 0.026 1 148 13 13 VAL N N 120.881 0.074 1 149 14 14 LYS H H 8.708 0.010 1 150 14 14 LYS HA H 3.799 0.017 1 151 14 14 LYS HB2 H 2.043 0.005 1 152 14 14 LYS HB3 H 1.991 0.005 1 153 14 14 LYS HG2 H 1.366 0.008 1 154 14 14 LYS HG3 H 1.818 0.004 1 155 14 14 LYS HD2 H 1.730 0.010 2 156 14 14 LYS HD3 H 1.730 0.010 2 157 14 14 LYS HE2 H 2.970 0.005 2 158 14 14 LYS HE3 H 2.841 0.002 2 159 14 14 LYS C C 178.885 0.100 1 160 14 14 LYS CA C 60.804 0.100 1 161 14 14 LYS CB C 32.407 0.059 1 162 14 14 LYS CG C 26.552 0.087 1 163 14 14 LYS CD C 29.626 0.047 1 164 14 14 LYS CE C 42.024 0.128 1 165 14 14 LYS N N 117.868 0.067 1 166 15 15 GLU H H 7.913 0.019 1 167 15 15 GLU HA H 4.132 0.015 1 168 15 15 GLU HB2 H 2.176 0.032 2 169 15 15 GLU HB3 H 2.176 0.032 2 170 15 15 GLU HG2 H 2.249 0.005 2 171 15 15 GLU HG3 H 2.363 0.005 2 172 15 15 GLU C C 179.992 0.100 1 173 15 15 GLU CA C 59.059 0.117 1 174 15 15 GLU CB C 29.704 0.010 1 175 15 15 GLU CG C 35.928 0.050 1 176 15 15 GLU N N 117.498 0.052 1 177 16 16 LYS H H 8.482 0.016 1 178 16 16 LYS HA H 4.248 0.008 1 179 16 16 LYS HB2 H 1.892 0.005 2 180 16 16 LYS HB3 H 2.001 0.005 2 181 16 16 LYS HG2 H 1.336 0.005 2 182 16 16 LYS HG3 H 1.790 0.005 2 183 16 16 LYS HD2 H 1.786 0.005 2 184 16 16 LYS HD3 H 1.786 0.005 2 185 16 16 LYS HE2 H 3.034 0.005 2 186 16 16 LYS HE3 H 3.034 0.005 2 187 16 16 LYS C C 178.356 0.100 1 188 16 16 LYS CA C 57.226 0.081 1 189 16 16 LYS CB C 31.237 0.045 1 190 16 16 LYS CG C 24.402 0.050 1 191 16 16 LYS CD C 27.407 0.050 1 192 16 16 LYS CE C 41.860 0.145 1 193 16 16 LYS N N 118.551 0.084 1 194 17 17 LEU H H 8.093 0.011 1 195 17 17 LEU HA H 4.397 0.012 1 196 17 17 LEU HB2 H 1.703 0.026 2 197 17 17 LEU HB3 H 1.703 0.026 2 198 17 17 LEU HG H 1.857 0.005 1 199 17 17 LEU HD1 H 0.833 0.006 2 200 17 17 LEU HD2 H 0.833 0.006 2 201 17 17 LEU C C 175.162 0.100 1 202 17 17 LEU CA C 54.508 0.040 1 203 17 17 LEU CB C 40.917 0.047 1 204 17 17 LEU CG C 26.689 0.050 1 205 17 17 LEU CD1 C 22.210 0.050 1 206 17 17 LEU CD2 C 22.210 0.050 1 207 17 17 LEU N N 115.592 0.080 1 208 18 18 ALA H H 7.747 0.018 1 209 18 18 ALA HA H 4.111 0.019 1 210 18 18 ALA HB H 1.400 0.017 1 211 18 18 ALA C C 177.057 0.100 1 212 18 18 ALA CA C 52.469 0.091 1 213 18 18 ALA CB C 16.341 0.118 1 214 18 18 ALA N N 122.218 0.044 1 215 19 19 LEU H H 8.105 0.011 1 216 19 19 LEU HA H 4.369 0.017 1 217 19 19 LEU HB2 H 1.760 0.014 1 218 19 19 LEU HB3 H 1.418 0.017 1 219 19 19 LEU HG H 1.771 0.005 1 220 19 19 LEU HD1 H 0.993 0.005 1 221 19 19 LEU HD2 H 0.934 0.005 1 222 19 19 LEU C C 178.225 0.100 1 223 19 19 LEU CA C 54.566 0.087 1 224 19 19 LEU CB C 42.402 0.089 1 225 19 19 LEU CG C 26.632 0.117 1 226 19 19 LEU CD1 C 22.563 0.029 1 227 19 19 LEU CD2 C 26.529 0.028 1 228 19 19 LEU N N 117.159 0.029 1 229 20 20 GLY H H 8.765 0.012 1 230 20 20 GLY HA2 H 4.150 0.018 2 231 20 20 GLY HA3 H 3.935 0.017 2 232 20 20 GLY C C 174.603 0.100 1 233 20 20 GLY CA C 44.432 0.132 1 234 20 20 GLY N N 109.562 0.069 1 235 21 21 ALA H H 8.638 0.011 1 236 21 21 ALA HA H 4.065 0.012 1 237 21 21 ALA HB H 1.425 0.017 1 238 21 21 ALA C C 178.211 0.100 1 239 21 21 ALA CA C 54.357 0.078 1 240 21 21 ALA CB C 18.801 0.088 1 241 21 21 ALA N N 122.305 0.022 1 242 22 22 ASP H H 8.784 0.013 1 243 22 22 ASP HA H 4.444 0.017 1 244 22 22 ASP HB2 H 2.692 0.015 2 245 22 22 ASP HB3 H 2.692 0.015 2 246 22 22 ASP C C 175.869 0.100 1 247 22 22 ASP CA C 53.859 0.091 1 248 22 22 ASP CB C 40.169 0.047 1 249 22 22 ASP N N 113.438 0.027 1 250 23 23 VAL H H 7.412 0.015 1 251 23 23 VAL HA H 3.909 0.018 1 252 23 23 VAL HB H 2.061 0.015 1 253 23 23 VAL HG1 H 0.900 0.012 2 254 23 23 VAL HG2 H 0.971 0.022 2 255 23 23 VAL C C 175.200 0.100 1 256 23 23 VAL CA C 62.881 0.054 1 257 23 23 VAL CB C 31.982 0.079 1 258 23 23 VAL CG1 C 21.409 0.027 1 259 23 23 VAL CG2 C 21.662 0.004 1 260 23 23 VAL N N 122.196 0.069 1 261 24 24 VAL H H 8.547 0.009 1 262 24 24 VAL HA H 3.950 0.025 1 263 24 24 VAL HB H 1.945 0.015 1 264 24 24 VAL HG1 H 0.845 0.006 2 265 24 24 VAL HG2 H 0.951 0.025 2 266 24 24 VAL C C 175.534 0.100 1 267 24 24 VAL CA C 62.720 0.070 1 268 24 24 VAL CB C 32.136 0.060 1 269 24 24 VAL CG1 C 21.153 0.030 1 270 24 24 VAL CG2 C 21.182 0.050 1 271 24 24 VAL N N 129.339 0.047 1 272 25 25 VAL H H 8.576 0.009 1 273 25 25 VAL HA H 4.228 0.015 1 274 25 25 VAL HB H 1.899 0.018 1 275 25 25 VAL HG1 H 0.840 0.017 2 276 25 25 VAL HG2 H 0.840 0.017 2 277 25 25 VAL C C 175.506 0.100 1 278 25 25 VAL CA C 61.686 0.117 1 279 25 25 VAL CB C 33.188 0.049 1 280 25 25 VAL CG1 C 21.981 0.127 1 281 25 25 VAL N N 129.345 0.048 1 282 26 26 THR H H 9.079 0.008 1 283 26 26 THR HA H 4.723 0.017 1 284 26 26 THR HB H 4.543 0.013 1 285 26 26 THR HG2 H 1.126 0.005 1 286 26 26 THR C C 175.015 0.100 1 287 26 26 THR CA C 59.340 0.112 1 288 26 26 THR CB C 72.254 0.156 1 289 26 26 THR CG2 C 21.464 0.131 1 290 26 26 THR N N 118.779 0.049 1 291 27 27 ALA H H 8.849 0.011 1 292 27 27 ALA HA H 3.755 0.016 1 293 27 27 ALA HB H 1.495 0.015 1 294 27 27 ALA C C 176.793 0.100 1 295 27 27 ALA CA C 54.968 0.070 1 296 27 27 ALA CB C 19.209 0.070 1 297 27 27 ALA N N 121.032 0.055 1 298 28 28 ASP H H 7.776 0.016 1 299 28 28 ASP HA H 4.664 0.016 1 300 28 28 ASP HB2 H 2.459 0.017 2 301 28 28 ASP HB3 H 2.772 0.015 2 302 28 28 ASP C C 176.302 0.100 1 303 28 28 ASP CA C 53.580 0.073 1 304 28 28 ASP CB C 41.349 0.104 1 305 28 28 ASP N N 110.336 0.051 1 306 29 29 SER H H 7.912 0.015 1 307 29 29 SER HA H 4.261 0.017 1 308 29 29 SER HB2 H 3.933 0.005 2 309 29 29 SER HB3 H 3.745 0.015 2 310 29 29 SER C C 172.584 0.100 1 311 29 29 SER CA C 61.076 0.090 1 312 29 29 SER CB C 63.200 0.091 1 313 29 29 SER N N 118.602 0.059 1 314 30 30 GLU H H 8.661 0.008 1 315 30 30 GLU HA H 4.858 0.015 1 316 30 30 GLU HB2 H 1.836 0.017 2 317 30 30 GLU HB3 H 2.248 0.020 2 318 30 30 GLU HG2 H 2.203 0.005 2 319 30 30 GLU HG3 H 2.352 0.005 2 320 30 30 GLU CA C 53.982 0.112 1 321 30 30 GLU CB C 31.617 0.038 1 322 30 30 GLU CG C 36.983 0.033 1 323 30 30 GLU N N 121.993 0.051 1 324 31 31 PHE HA H 3.922 0.005 1 325 31 31 PHE HB2 H 3.039 0.006 2 326 31 31 PHE HB3 H 3.039 0.006 2 327 31 31 PHE HD1 H 7.086 0.005 3 328 31 31 PHE HD2 H 7.086 0.005 3 329 31 31 PHE HE1 H 6.835 0.005 3 330 31 31 PHE HE2 H 6.835 0.005 3 331 31 31 PHE CA C 62.574 0.050 1 332 31 31 PHE CB C 39.159 0.050 1 333 31 31 PHE N N 121.863 0.080 1 334 32 32 SER H H 9.595 0.005 1 335 32 32 SER N N 113.309 0.039 1 336 33 33 LYS H H 7.051 0.009 1 337 33 33 LYS N N 122.374 0.074 1 338 38 38 SER H H 8.995 0.009 1 339 38 38 SER N N 114.451 0.052 1 340 39 39 LEU H H 8.258 0.010 1 341 39 39 LEU N N 124.316 0.016 1 342 40 40 ASP H H 8.499 0.010 1 343 40 40 ASP N N 119.953 0.010 1 344 41 41 THR H H 7.946 0.008 1 345 41 41 THR HA H 3.625 0.009 1 346 41 41 THR HB H 4.213 0.005 1 347 41 41 THR HG2 H 1.120 0.008 1 348 41 41 THR CA C 66.984 0.191 1 349 41 41 THR CB C 68.467 0.024 1 350 41 41 THR CG2 C 22.262 0.074 1 351 41 41 THR N N 113.193 0.062 1 352 42 42 VAL H H 7.559 0.003 1 353 42 42 VAL HA H 3.598 0.003 1 354 42 42 VAL HB H 2.187 0.005 1 355 42 42 VAL CA C 66.687 0.114 1 356 42 42 VAL CB C 31.928 0.050 1 357 42 42 VAL N N 119.735 0.038 1 358 43 43 GLU H H 7.770 0.007 1 359 43 43 GLU HA H 4.102 0.005 1 360 43 43 GLU CA C 59.079 0.071 1 361 43 43 GLU N N 118.635 0.029 1 362 44 44 ILE H H 8.214 0.005 1 363 44 44 ILE HA H 3.521 0.021 1 364 44 44 ILE HB H 1.934 0.012 1 365 44 44 ILE HG12 H 0.822 0.006 1 366 44 44 ILE HG13 H 1.937 0.012 1 367 44 44 ILE HG2 H 0.813 0.005 1 368 44 44 ILE HD1 H 0.845 0.005 1 369 44 44 ILE C C 177.449 0.100 1 370 44 44 ILE CA C 66.464 0.050 1 371 44 44 ILE CB C 38.026 0.037 1 372 44 44 ILE CG1 C 30.443 0.088 1 373 44 44 ILE CG2 C 17.409 0.050 1 374 44 44 ILE CD1 C 13.431 0.032 1 375 44 44 ILE N N 119.928 0.013 1 376 45 45 VAL H H 8.519 0.010 1 377 45 45 VAL HA H 3.425 0.021 1 378 45 45 VAL HB H 2.257 0.019 1 379 45 45 VAL HG1 H 1.003 0.016 1 380 45 45 VAL HG2 H 0.868 0.003 1 381 45 45 VAL C C 177.864 0.100 1 382 45 45 VAL CA C 68.130 0.080 1 383 45 45 VAL CB C 31.426 0.017 1 384 45 45 VAL CG1 C 24.231 0.050 1 385 45 45 VAL CG2 C 21.536 0.050 1 386 45 45 VAL N N 119.679 0.027 1 387 46 46 MET H H 8.384 0.014 1 388 46 46 MET HA H 4.398 0.014 1 389 46 46 MET HB2 H 2.230 0.017 2 390 46 46 MET HB3 H 2.230 0.017 2 391 46 46 MET HG2 H 2.649 0.005 2 392 46 46 MET HG3 H 2.858 0.005 2 393 46 46 MET HE H 2.147 0.005 1 394 46 46 MET C C 179.270 0.100 1 395 46 46 MET CA C 59.139 0.093 1 396 46 46 MET CB C 32.696 0.051 1 397 46 46 MET CG C 32.091 0.062 1 398 46 46 MET CE C 16.850 0.021 1 399 46 46 MET N N 117.501 0.048 1 400 47 47 ASN H H 8.165 0.016 1 401 47 47 ASN HA H 4.693 0.017 1 402 47 47 ASN HB2 H 2.941 0.017 1 403 47 47 ASN HB3 H 2.820 0.026 1 404 47 47 ASN HD21 H 7.306 0.005 1 405 47 47 ASN HD22 H 7.557 0.005 1 406 47 47 ASN C C 179.084 0.100 1 407 47 47 ASN CA C 55.985 0.105 1 408 47 47 ASN CB C 39.292 0.061 1 409 47 47 ASN N N 118.318 0.063 1 410 47 47 ASN ND2 N 110.918 0.055 1 411 48 48 LEU H H 8.737 0.015 1 412 48 48 LEU HA H 4.279 0.018 1 413 48 48 LEU HB2 H 2.337 0.015 1 414 48 48 LEU HB3 H 1.403 0.019 1 415 48 48 LEU HG H 2.186 0.005 1 416 48 48 LEU HD1 H 1.167 0.005 2 417 48 48 LEU HD2 H 0.916 0.005 2 418 48 48 LEU C C 178.803 0.100 1 419 48 48 LEU CA C 58.543 0.079 1 420 48 48 LEU CB C 41.927 0.034 1 421 48 48 LEU CG C 26.989 0.078 1 422 48 48 LEU CD1 C 25.099 0.045 1 423 48 48 LEU CD2 C 27.210 0.082 1 424 48 48 LEU N N 122.350 0.058 1 425 49 49 GLU H H 8.917 0.011 1 426 49 49 GLU HA H 4.037 0.020 1 427 49 49 GLU HB2 H 2.497 0.022 1 428 49 49 GLU HB3 H 2.302 0.028 1 429 49 49 GLU HG2 H 2.261 0.005 2 430 49 49 GLU HG3 H 2.866 0.008 2 431 49 49 GLU C C 179.811 0.100 1 432 49 49 GLU CA C 60.223 0.086 1 433 49 49 GLU CB C 29.512 0.114 1 434 49 49 GLU CG C 37.019 0.188 1 435 49 49 GLU N N 119.679 0.045 1 436 50 50 GLU H H 7.988 0.018 1 437 50 50 GLU HA H 4.120 0.013 1 438 50 50 GLU HB2 H 2.227 0.027 2 439 50 50 GLU HB3 H 2.227 0.027 2 440 50 50 GLU HG2 H 2.417 0.005 2 441 50 50 GLU HG3 H 2.417 0.005 2 442 50 50 GLU C C 178.946 0.100 1 443 50 50 GLU CA C 58.937 0.029 1 444 50 50 GLU CB C 29.780 0.011 1 445 50 50 GLU CG C 35.907 0.050 1 446 50 50 GLU N N 118.618 0.057 1 447 51 51 GLU H H 8.280 0.016 1 448 51 51 GLU HA H 3.962 0.020 1 449 51 51 GLU HB2 H 2.085 0.017 2 450 51 51 GLU HB3 H 1.711 0.018 2 451 51 51 GLU HG2 H 1.288 0.005 2 452 51 51 GLU HG3 H 1.842 0.005 2 453 51 51 GLU C C 177.922 0.100 1 454 51 51 GLU CA C 58.532 0.083 1 455 51 51 GLU CB C 29.658 0.091 1 456 51 51 GLU CG C 34.662 0.031 1 457 51 51 GLU N N 118.884 0.037 1 458 52 52 PHE H H 8.119 0.016 1 459 52 52 PHE HA H 4.588 0.019 1 460 52 52 PHE HB2 H 3.246 0.020 1 461 52 52 PHE HB3 H 2.805 0.021 1 462 52 52 PHE HD1 H 7.586 0.030 3 463 52 52 PHE HD2 H 7.586 0.030 3 464 52 52 PHE HE1 H 7.289 0.030 3 465 52 52 PHE HE2 H 7.289 0.030 3 466 52 52 PHE C C 175.977 0.100 1 467 52 52 PHE CA C 59.302 0.077 1 468 52 52 PHE CB C 40.329 0.048 1 469 52 52 PHE N N 111.651 0.035 1 470 53 53 GLY H H 8.080 0.015 1 471 53 53 GLY HA2 H 4.024 0.009 2 472 53 53 GLY HA3 H 3.940 0.020 2 473 53 53 GLY C C 174.642 0.100 1 474 53 53 GLY CA C 47.417 0.086 1 475 53 53 GLY N N 111.647 0.049 1 476 54 54 ILE H H 7.524 0.015 1 477 54 54 ILE HA H 4.684 0.016 1 478 54 54 ILE HB H 1.866 0.012 1 479 54 54 ILE HG12 H 1.328 0.005 1 480 54 54 ILE HG13 H 1.079 0.005 1 481 54 54 ILE HG2 H 0.856 0.016 1 482 54 54 ILE HD1 H 0.763 0.005 1 483 54 54 ILE C C 173.883 0.100 1 484 54 54 ILE CA C 58.733 0.077 1 485 54 54 ILE CB C 42.057 0.054 1 486 54 54 ILE CG1 C 26.127 0.041 1 487 54 54 ILE CG2 C 18.706 0.029 1 488 54 54 ILE CD1 C 15.022 0.008 1 489 54 54 ILE N N 111.186 0.069 1 490 55 55 ASN H H 8.368 0.007 1 491 55 55 ASN HA H 5.066 0.015 1 492 55 55 ASN HB2 H 2.695 0.018 2 493 55 55 ASN HB3 H 2.525 0.014 2 494 55 55 ASN HD21 H 7.638 0.005 1 495 55 55 ASN HD22 H 6.889 0.005 1 496 55 55 ASN CA C 52.640 0.086 1 497 55 55 ASN CB C 41.279 0.097 1 498 55 55 ASN N N 118.213 0.038 1 499 55 55 ASN ND2 N 113.198 0.044 1 500 56 56 VAL H H 8.947 0.020 1 501 56 56 VAL HA H 4.175 0.020 1 502 56 56 VAL HB H 1.938 0.019 1 503 56 56 VAL HG1 H 0.826 0.005 2 504 56 56 VAL HG2 H 0.826 0.005 2 505 56 56 VAL C C 174.211 0.100 1 506 56 56 VAL CA C 60.687 0.108 1 507 56 56 VAL CB C 33.716 0.065 1 508 56 56 VAL CG1 C 21.114 0.050 1 509 56 56 VAL N N 121.559 0.055 1 510 57 57 ASP H H 8.215 0.005 1 511 57 57 ASP HA H 4.637 0.019 1 512 57 57 ASP HB2 H 2.635 0.016 2 513 57 57 ASP HB3 H 2.813 0.020 2 514 57 57 ASP C C 176.881 0.100 1 515 57 57 ASP CA C 53.801 0.107 1 516 57 57 ASP CB C 41.449 0.115 1 517 57 57 ASP N N 125.079 0.033 1 518 58 58 GLU H H 8.921 0.009 1 519 58 58 GLU HA H 3.910 0.018 1 520 58 58 GLU HB2 H 2.076 0.012 2 521 58 58 GLU HB3 H 2.076 0.012 2 522 58 58 GLU HG2 H 2.329 0.018 2 523 58 58 GLU HG3 H 2.329 0.018 2 524 58 58 GLU C C 177.270 0.100 1 525 58 58 GLU CA C 59.041 0.090 1 526 58 58 GLU CB C 29.544 0.094 1 527 58 58 GLU CG C 36.064 0.066 1 528 58 58 GLU N N 123.382 0.041 1 529 59 59 ASP H H 8.445 0.016 1 530 59 59 ASP HA H 4.464 0.017 1 531 59 59 ASP HB2 H 2.705 0.017 2 532 59 59 ASP HB3 H 2.705 0.017 2 533 59 59 ASP C C 177.738 0.100 1 534 59 59 ASP CA C 55.803 0.095 1 535 59 59 ASP CB C 40.375 0.031 1 536 59 59 ASP N N 117.875 0.033 1 537 60 60 LYS H H 7.774 0.015 1 538 60 60 LYS HA H 4.272 0.012 1 539 60 60 LYS HB2 H 2.003 0.010 2 540 60 60 LYS HB3 H 1.887 0.005 2 541 60 60 LYS HG2 H 1.587 0.016 2 542 60 60 LYS HG3 H 1.587 0.016 2 543 60 60 LYS HD2 H 1.689 0.005 2 544 60 60 LYS HD3 H 1.689 0.005 2 545 60 60 LYS HE2 H 3.058 0.005 2 546 60 60 LYS HE3 H 3.058 0.005 2 547 60 60 LYS C C 177.567 0.100 1 548 60 60 LYS CA C 56.411 0.095 1 549 60 60 LYS CB C 32.568 0.022 1 550 60 60 LYS CG C 24.980 0.035 1 551 60 60 LYS CD C 28.493 0.050 1 552 60 60 LYS CE C 42.140 0.050 1 553 60 60 LYS N N 119.352 0.041 1 554 61 61 ALA H H 7.962 0.010 1 555 61 61 ALA HA H 4.128 0.022 1 556 61 61 ALA HB H 1.328 0.019 1 557 61 61 ALA C C 177.455 0.100 1 558 61 61 ALA CA C 53.300 0.080 1 559 61 61 ALA CB C 18.896 0.091 1 560 61 61 ALA N N 121.158 0.083 1 561 62 62 GLN H H 7.638 0.014 1 562 62 62 GLN HA H 4.121 0.020 1 563 62 62 GLN HB2 H 2.060 0.016 2 564 62 62 GLN HB3 H 2.060 0.016 2 565 62 62 GLN HG2 H 2.434 0.010 2 566 62 62 GLN HG3 H 2.434 0.010 2 567 62 62 GLN HE21 H 7.633 0.005 1 568 62 62 GLN HE22 H 6.856 0.005 1 569 62 62 GLN C C 175.861 0.100 1 570 62 62 GLN CA C 57.015 0.094 1 571 62 62 GLN CB C 29.144 0.051 1 572 62 62 GLN CG C 33.558 0.063 1 573 62 62 GLN N N 114.449 0.024 1 574 62 62 GLN NE2 N 112.262 0.101 1 575 63 63 ASP H H 8.009 0.015 1 576 63 63 ASP HA H 4.671 0.015 1 577 63 63 ASP HB2 H 2.634 0.017 2 578 63 63 ASP HB3 H 2.873 0.013 2 579 63 63 ASP C C 175.505 0.100 1 580 63 63 ASP CA C 54.353 0.118 1 581 63 63 ASP CB C 40.864 0.090 1 582 63 63 ASP N N 117.951 0.032 1 583 64 64 ILE H H 7.633 0.014 1 584 64 64 ILE HA H 4.098 0.018 1 585 64 64 ILE HB H 2.054 0.016 1 586 64 64 ILE HG12 H 1.569 0.005 1 587 64 64 ILE HG13 H 1.188 0.005 1 588 64 64 ILE HG2 H 1.005 0.005 1 589 64 64 ILE HD1 H 0.838 0.009 1 590 64 64 ILE C C 175.254 0.100 1 591 64 64 ILE CA C 60.972 0.092 1 592 64 64 ILE CB C 37.522 0.090 1 593 64 64 ILE CG1 C 27.247 0.180 1 594 64 64 ILE CG2 C 18.558 0.019 1 595 64 64 ILE CD1 C 13.214 0.037 1 596 64 64 ILE N N 121.697 0.060 1 597 65 65 SER H H 9.012 0.013 1 598 65 65 SER HA H 4.975 0.014 1 599 65 65 SER HB2 H 4.032 0.012 2 600 65 65 SER HB3 H 4.119 0.020 2 601 65 65 SER CA C 59.658 0.088 1 602 65 65 SER CB C 65.307 0.071 1 603 65 65 SER N N 119.643 0.033 1 604 66 66 THR H H 7.765 0.005 1 605 66 66 THR HA H 5.301 0.019 1 606 66 66 THR HB H 4.522 0.005 1 607 66 66 THR HG2 H 1.117 0.005 1 608 66 66 THR CA C 58.723 0.088 1 609 66 66 THR CB C 73.589 0.062 1 610 66 66 THR CG2 C 21.664 0.050 1 611 66 66 THR N N 110.867 0.050 1 612 67 67 ILE H H 7.568 0.005 1 613 67 67 ILE HA H 3.547 0.019 1 614 67 67 ILE HB H 2.244 0.015 1 615 67 67 ILE HG12 H 1.338 0.004 1 616 67 67 ILE HG13 H 1.077 0.005 1 617 67 67 ILE HG2 H 0.805 0.005 1 618 67 67 ILE HD1 H 0.477 0.005 1 619 67 67 ILE C C 177.853 0.100 1 620 67 67 ILE CA C 64.194 0.085 1 621 67 67 ILE CB C 35.766 0.063 1 622 67 67 ILE CG1 C 28.418 0.031 1 623 67 67 ILE CG2 C 17.404 0.012 1 624 67 67 ILE CD1 C 11.239 0.038 1 625 67 67 ILE N N 121.527 0.419 1 626 68 68 GLN H H 9.171 0.011 1 627 68 68 GLN HA H 3.702 0.020 1 628 68 68 GLN HB2 H 1.972 0.005 1 629 68 68 GLN HB3 H 2.275 0.005 1 630 68 68 GLN HG2 H 2.158 0.005 1 631 68 68 GLN HG3 H 2.387 0.005 1 632 68 68 GLN HE21 H 7.694 0.005 1 633 68 68 GLN HE22 H 6.908 0.020 1 634 68 68 GLN C C 177.005 0.100 1 635 68 68 GLN CA C 59.456 0.074 1 636 68 68 GLN CB C 28.818 0.057 1 637 68 68 GLN CG C 33.207 0.046 1 638 68 68 GLN N N 119.071 0.029 1 639 68 68 GLN NE2 N 112.936 0.148 1 640 69 69 GLN H H 7.904 0.014 1 641 69 69 GLN HA H 4.247 0.018 1 642 69 69 GLN HB2 H 2.465 0.018 1 643 69 69 GLN HB3 H 2.164 0.005 1 644 69 69 GLN HG2 H 2.558 0.005 2 645 69 69 GLN HG3 H 2.558 0.005 2 646 69 69 GLN HE21 H 7.551 0.010 1 647 69 69 GLN HE22 H 7.027 0.010 1 648 69 69 GLN C C 179.435 0.100 1 649 69 69 GLN CA C 58.493 0.081 1 650 69 69 GLN CB C 28.972 0.078 1 651 69 69 GLN CG C 34.118 0.040 1 652 69 69 GLN N N 117.201 0.025 1 653 69 69 GLN NE2 N 111.039 0.056 1 654 70 70 ALA H H 8.209 0.016 1 655 70 70 ALA HA H 3.958 0.016 1 656 70 70 ALA HB H 1.659 0.021 1 657 70 70 ALA C C 178.197 0.100 1 658 70 70 ALA CA C 55.356 0.083 1 659 70 70 ALA CB C 18.481 0.062 1 660 70 70 ALA N N 121.349 0.036 1 661 71 71 ALA H H 8.658 0.012 1 662 71 71 ALA HA H 3.776 0.018 1 663 71 71 ALA HB H 1.261 0.019 1 664 71 71 ALA C C 178.390 0.100 1 665 71 71 ALA CA C 55.080 0.084 1 666 71 71 ALA CB C 19.271 0.105 1 667 71 71 ALA N N 118.961 0.046 1 668 72 72 ASP H H 8.588 0.020 1 669 72 72 ASP HA H 4.523 0.017 1 670 72 72 ASP HB2 H 2.786 0.017 2 671 72 72 ASP HB3 H 2.662 0.009 2 672 72 72 ASP C C 179.950 0.100 1 673 72 72 ASP CA C 57.962 0.078 1 674 72 72 ASP CB C 40.075 0.056 1 675 72 72 ASP N N 118.606 0.039 1 676 73 73 VAL H H 8.128 0.017 1 677 73 73 VAL HA H 3.739 0.018 1 678 73 73 VAL HB H 2.253 0.016 1 679 73 73 VAL HG1 H 1.127 0.016 2 680 73 73 VAL HG2 H 0.908 0.009 2 681 73 73 VAL CA C 66.490 0.073 1 682 73 73 VAL CB C 31.431 0.093 1 683 73 73 VAL CG1 C 23.466 0.066 1 684 73 73 VAL CG2 C 21.219 0.032 1 685 73 73 VAL N N 122.997 0.048 1 686 74 74 ILE H H 8.211 0.016 1 687 74 74 ILE HA H 3.235 0.019 1 688 74 74 ILE HB H 1.637 0.005 1 689 74 74 ILE HG12 H 1.642 0.005 1 690 74 74 ILE HG13 H 0.594 0.010 1 691 74 74 ILE HG2 H -0.129 0.005 1 692 74 74 ILE HD1 H 0.525 0.005 1 693 74 74 ILE C C 177.333 0.100 1 694 74 74 ILE CA C 65.866 0.122 1 695 74 74 ILE CB C 37.787 0.061 1 696 74 74 ILE CG1 C 29.998 0.015 1 697 74 74 ILE CG2 C 15.470 0.012 1 698 74 74 ILE CD1 C 15.158 0.006 1 699 74 74 ILE N N 121.345 0.064 1 700 75 75 GLU H H 8.359 0.015 1 701 75 75 GLU HA H 3.856 0.018 1 702 75 75 GLU HB2 H 2.132 0.014 2 703 75 75 GLU HB3 H 2.132 0.014 2 704 75 75 GLU HG2 H 2.282 0.005 2 705 75 75 GLU HG3 H 2.800 0.005 2 706 75 75 GLU C C 180.065 0.100 1 707 75 75 GLU CA C 60.379 0.077 1 708 75 75 GLU CB C 29.013 0.073 1 709 75 75 GLU CG C 37.505 0.050 1 710 75 75 GLU N N 117.342 0.033 1 711 76 76 GLY H H 8.051 0.014 1 712 76 76 GLY HA2 H 3.960 0.015 2 713 76 76 GLY HA3 H 3.960 0.015 2 714 76 76 GLY C C 179.267 0.100 1 715 76 76 GLY CA C 47.065 0.053 1 716 76 76 GLY N N 106.516 0.060 1 717 77 77 LEU H H 7.885 0.016 1 718 77 77 LEU HA H 4.240 0.020 1 719 77 77 LEU HB2 H 1.417 0.011 1 720 77 77 LEU HB3 H 2.036 0.018 1 721 77 77 LEU HG H 1.875 0.005 1 722 77 77 LEU HD1 H 0.979 0.006 1 723 77 77 LEU HD2 H 0.847 0.005 1 724 77 77 LEU C C 180.266 0.100 1 725 77 77 LEU CA C 57.179 0.083 1 726 77 77 LEU CB C 42.126 0.039 1 727 77 77 LEU CG C 26.956 0.109 1 728 77 77 LEU CD1 C 22.392 0.078 1 729 77 77 LEU CD2 C 26.834 0.071 1 730 77 77 LEU N N 122.263 0.105 1 731 78 78 LEU H H 8.276 0.012 1 732 78 78 LEU HA H 4.119 0.018 1 733 78 78 LEU HB2 H 1.982 0.020 1 734 78 78 LEU HB3 H 1.579 0.016 1 735 78 78 LEU HG H 1.857 0.006 1 736 78 78 LEU HD1 H 0.987 0.005 1 737 78 78 LEU HD2 H 1.068 0.005 1 738 78 78 LEU C C 179.307 0.100 1 739 78 78 LEU CA C 57.034 0.066 1 740 78 78 LEU CB C 42.245 0.070 1 741 78 78 LEU CG C 26.575 0.228 1 742 78 78 LEU CD1 C 26.089 0.054 1 743 78 78 LEU CD2 C 23.293 0.009 1 744 78 78 LEU N N 120.706 0.109 1 745 79 79 GLU H H 7.764 0.015 1 746 79 79 GLU HA H 4.188 0.018 1 747 79 79 GLU HB2 H 2.172 0.017 2 748 79 79 GLU HB3 H 2.172 0.017 2 749 79 79 GLU HG2 H 2.371 0.010 1 750 79 79 GLU HG3 H 2.500 0.013 1 751 79 79 GLU C C 177.260 0.100 1 752 79 79 GLU CA C 57.822 0.070 1 753 79 79 GLU CB C 29.892 0.070 1 754 79 79 GLU CG C 36.103 0.092 1 755 79 79 GLU N N 118.815 0.036 1 756 80 80 LYS H H 7.623 0.016 1 757 80 80 LYS HA H 4.325 0.011 1 758 80 80 LYS HB2 H 1.859 0.005 1 759 80 80 LYS HB3 H 1.991 0.005 1 760 80 80 LYS HG2 H 1.574 0.010 2 761 80 80 LYS HD2 H 1.726 0.005 2 762 80 80 LYS HD3 H 1.726 0.005 2 763 80 80 LYS HE2 H 3.032 0.005 2 764 80 80 LYS HE3 H 3.032 0.005 2 765 80 80 LYS C C 176.567 0.100 1 766 80 80 LYS CA C 56.335 0.093 1 767 80 80 LYS CB C 32.738 0.071 1 768 80 80 LYS CG C 24.797 0.050 1 769 80 80 LYS CD C 29.028 0.050 1 770 80 80 LYS CE C 42.146 0.050 1 771 80 80 LYS N N 118.680 0.040 1 772 81 81 LYS H H 7.852 0.018 1 773 81 81 LYS HA H 4.327 0.011 1 774 81 81 LYS HB2 H 1.840 0.005 2 775 81 81 LYS HB3 H 1.942 0.020 2 776 81 81 LYS HG2 H 1.560 0.021 2 777 81 81 LYS HG3 H 1.560 0.021 2 778 81 81 LYS C C 175.460 0.100 1 779 81 81 LYS CA C 56.514 0.114 1 780 81 81 LYS CB C 33.073 0.054 1 781 81 81 LYS CG C 24.616 0.050 1 782 81 81 LYS CD C 29.383 0.050 1 783 81 81 LYS CE C 42.161 0.050 1 784 81 81 LYS N N 122.002 0.045 1 785 82 82 ALA H H 7.989 0.014 1 786 82 82 ALA HA H 4.154 0.017 1 787 82 82 ALA HB H 1.404 0.010 1 788 82 82 ALA CA C 53.943 0.078 1 789 82 82 ALA CB C 20.102 0.060 1 790 82 82 ALA N N 131.258 0.037 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC TOCSY-15N_HSQC NOESY-15N_HSQC HNCO HNCACB HNCA CBCA(CO)NH HCAN HCA(CO)N H(CCO)NH C(CO)NH HCCH_TOCSY NOESY-13C_HSQC stop_ loop_ _Sample_label $CN-18-ACP $N-18-ACP-2mM stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Phosphopantetheine _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 98 1 PNS H281 H 3.410 0.013 2 2 98 1 PNS H282 H 3.777 0.011 2 3 98 1 PNS H301 H 0.952 0.005 4 4 98 1 PNS H302 H 0.952 0.005 4 5 98 1 PNS H303 H 0.952 0.005 4 6 98 1 PNS H311 H 0.880 0.005 4 7 98 1 PNS H312 H 0.880 0.005 4 8 98 1 PNS H313 H 0.880 0.005 4 9 98 1 PNS H32 H 4.030 0.005 1 10 98 1 PNS H36 H 8.108 0.007 1 11 98 1 PNS H371 H 3.494 0.011 2 12 98 1 PNS H372 H 3.494 0.011 2 13 98 1 PNS H381 H 2.461 0.013 2 14 98 1 PNS H382 H 2.461 0.013 2 15 98 1 PNS H41 H 8.290 0.016 1 16 98 1 PNS H421 H 3.348 0.010 2 17 98 1 PNS H422 H 3.348 0.010 2 18 98 1 PNS H431 H 3.009 0.013 2 19 98 1 PNS H432 H 3.009 0.013 2 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_HSQC TOCSY-15N_HSQC NOESY-15N_HSQC HNCO HNCACB HNCA CBCA(CO)NH HCAN HCA(CO)N H(CCO)NH C(CO)NH HCCH_TOCSY NOESY-13C_HSQC stop_ loop_ _Sample_label $CN-18-ACP $N-18-ACP-2mM stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Stearate _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 99 1 STE H21 H 2.566 0.005 9 2 99 1 STE H31 H 1.525 0.005 9 3 99 1 STE H41 H 1.163 0.005 9 4 99 1 STE H51 H 1.085 0.005 9 5 99 1 STE H181 H 0.738 0.005 9 stop_ save_