data_6962 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance Assignments of 10:0-ACP ; _BMRB_accession_number 6962 _BMRB_flat_file_name bmr6962.str _Entry_type original _Submission_date 2006-01-30 _Accession_date 2006-01-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "Assignment of Spinach ACP with covalently bound 4' phosphopantetheine and decanoate" 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" 492 "13C chemical shifts" 343 "15N chemical shifts" 86 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_ ####################################### # Cited references within the entry # ####################################### save_Production_paper _Saveframe_category citation _Citation_full . _Citation_title ; Preparation of isotopically labeled spinach acyl-acyl carrier protein for NMR structural studies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16325425 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zornetzer Gregory A. . 2 White Robert D. . 3 Markley John L. . 4 Fox Brian G. . stop_ _Journal_abbreviation 'Prot. Expr. Purif.' _Journal_name_full . _Journal_volume 46 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 446 _Page_last 455 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '10:0 ACP from spinach' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acyl carrier protein' $ACP Phosphopantetheine $PNS Decanoate $DKA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details ; spinach ACP with a 4' phosphopantetheine group attached at S38. A decanoate fatty acid is attached by a thioester to the phosphopantetheine thiol ; save_ ######################## # Monomeric polymers # ######################## save_ACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Acyl Carrier Protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details 'phosphodiester from S38 to phosphopantetheine' ############################## # 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 Sep 7 14:17:31 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_DKA _Saveframe_category ligand _Mol_type non-polymer _Name_common "DKA (DECANOIC ACID)" _BMRB_code . _PDB_code DKA _Molecular_mass 172.265 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; bound in thioester to phosphopantetheine (Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 7 14:18:25 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 . ? 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 . ? O2 O2 O . 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 . ? H103 H103 H . 0 . ? HO2 HO2 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 C2 ? ? SING C1 O2 ? ? 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 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? SING O2 HO2 ? ? 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 $ACP Spinach 3562 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_type _Vector_name $ACP 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pSACP-2t stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_10-0-ACP _Saveframe_category sample _Sample_type solution _Details '15N labeled 10:0-ACP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'Acyl Carrier Protein' 2 mM 1.9 2.1 [U-15N] 'MES pH 6.1' 10 mM 9 11 . NaCl 100 mM 97 103 . stop_ save_ save_13C-15N_10-0-ACP _Saveframe_category sample _Sample_type solution _Details 'doubly labeled 10:0-ACP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'Acyl Carrier Protein' 2 mM 1.9 2.1 '[U-15N; U-13C]' 'MES pH 6.1' 10 mM 9 11 . NaCl 100 mM 97 103 . stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'Data acquisition' stop_ _Details 'Bruker data acquisition software' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Vendor _Address _Electronic_address 'Varian, Inc.' . . stop_ loop_ _Task 'data acquisition' stop_ _Details 'varian data acquisition software' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Bax Group: NIH' . http://spin.niddk.nih.gov/bax/software/NMRPipe/ stop_ loop_ _Task 'data processing, automated peak picking, angular restraint generation (TALOS)' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address UCSF . http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'manual peak picking, assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'Bruker DMX500' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'Bruker DMX600 with cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details 'Bruker DMX 750 with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_TOCSY-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY-15N HSQC' _Sample_label . save_ save_NOESY-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-15N HSQC' _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $13C-15N_10-0-ACP save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $13C-15N_10-0-ACP save_ save_C(CO)NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NH TOCSY' _Sample_label . save_ save_H(CCO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH TOCSY' _Sample_label . save_ save_H(C)CH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(C)CH TOCSY' _Sample_label . save_ save_NOESY-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-13C HSQC' _Sample_label . save_ save_NOESY-aromatic_13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-aromatic 13C HSQC' _Sample_label . save_ save_f1-filtered_1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1-filtered 1H NOESY' _Sample_label . save_ save_f1-filtered_1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1-filtered 1H TOCSY' _Sample_label . save_ save_f1-filtered_NOESY-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1-filtered NOESY-15N HSQC' _Sample_label . save_ save_f1-filtered_NOESY-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'f1-filtered NOESY-13C HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 3 mM pH 6.1 0.05 pH temperature 287 . 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $13C-15N_10-0-ACP stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name '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 4.368 0.002 1 2 1 1 ALA HB H 1.345 0.001 1 3 1 1 ALA C C 174.080 0.100 1 4 1 1 ALA CA C 51.173 0.029 1 5 1 1 ALA CB C 20.427 0.038 1 6 2 2 LYS H H 10.772 0.002 1 7 2 2 LYS HA H 4.332 0.004 1 8 2 2 LYS HB2 H 1.914 0.010 1 9 2 2 LYS HB3 H 2.150 0.005 1 10 2 2 LYS HG2 H 1.742 0.013 1 11 2 2 LYS HD2 H 1.774 0.005 2 12 2 2 LYS HD3 H 1.650 0.018 2 13 2 2 LYS HE2 H 2.973 0.001 1 14 2 2 LYS HE3 H 2.973 0.001 1 15 2 2 LYS C C 177.910 0.100 1 16 2 2 LYS CA C 56.225 0.029 1 17 2 2 LYS CB C 32.889 0.041 1 18 2 2 LYS CG C 25.419 0.068 1 19 2 2 LYS CD C 29.377 0.054 1 20 2 2 LYS CE C 42.003 0.008 1 21 2 2 LYS N N 124.082 0.024 1 22 3 3 LYS H H 9.004 0.001 1 23 3 3 LYS HA H 3.862 0.001 1 24 3 3 LYS HB2 H 1.767 0.015 1 25 3 3 LYS HB3 H 1.962 0.005 1 26 3 3 LYS HG2 H 1.434 0.004 1 27 3 3 LYS HG3 H 1.434 0.004 1 28 3 3 LYS HD2 H 1.746 0.004 2 29 3 3 LYS HD3 H 1.639 0.005 2 30 3 3 LYS HE2 H 3.051 0.001 1 31 3 3 LYS HE3 H 3.051 0.001 1 32 3 3 LYS C C 177.770 0.100 1 33 3 3 LYS CA C 59.719 0.079 1 34 3 3 LYS CB C 32.542 0.070 1 35 3 3 LYS CG C 24.655 0.020 1 36 3 3 LYS CD C 29.130 0.058 1 37 3 3 LYS CE C 42.306 0.037 1 38 3 3 LYS N N 124.974 0.041 1 39 4 4 GLU H H 9.320 0.005 1 40 4 4 GLU HA H 4.184 0.002 1 41 4 4 GLU HB2 H 2.085 0.003 2 42 4 4 GLU HB3 H 2.019 0.001 2 43 4 4 GLU HG2 H 2.436 0.005 2 44 4 4 GLU HG3 H 2.400 0.005 2 45 4 4 GLU C C 179.031 0.100 1 46 4 4 GLU CA C 59.992 0.052 1 47 4 4 GLU CB C 29.077 0.035 1 48 4 4 GLU CG C 36.704 0.036 1 49 4 4 GLU N N 115.332 0.016 1 50 5 5 THR H H 7.262 0.002 1 51 5 5 THR HA H 4.064 0.003 1 52 5 5 THR HB H 4.274 0.004 1 53 5 5 THR HG2 H 1.180 0.001 1 54 5 5 THR CA C 65.632 0.117 1 55 5 5 THR CB C 67.624 0.028 1 56 5 5 THR CG2 C 24.260 0.026 1 57 5 5 THR N N 116.804 0.044 1 58 6 6 ILE H H 7.830 0.002 1 59 6 6 ILE HA H 3.219 0.001 1 60 6 6 ILE HB H 2.048 0.002 1 61 6 6 ILE HG12 H 1.535 0.002 2 62 6 6 ILE HG13 H 0.742 0.002 2 63 6 6 ILE HG2 H 0.795 0.001 1 64 6 6 ILE HD1 H 0.752 0.005 1 65 6 6 ILE C C 178.675 0.100 1 66 6 6 ILE CA C 65.480 0.104 1 67 6 6 ILE CB C 37.459 0.096 1 68 6 6 ILE CG1 C 29.486 0.021 1 69 6 6 ILE CG2 C 16.870 0.025 1 70 6 6 ILE CD1 C 12.898 0.147 1 71 6 6 ILE N N 121.787 0.071 1 72 7 7 ASP H H 9.170 0.002 1 73 7 7 ASP HA H 4.317 0.002 1 74 7 7 ASP HB2 H 2.758 0.003 1 75 7 7 ASP HB3 H 2.758 0.003 1 76 7 7 ASP C C 177.575 0.100 1 77 7 7 ASP CA C 57.580 0.014 1 78 7 7 ASP CB C 39.704 0.047 1 79 7 7 ASP N N 122.216 0.023 1 80 8 8 LYS H H 7.631 0.003 1 81 8 8 LYS HA H 4.273 0.002 1 82 8 8 LYS HB2 H 2.018 0.005 1 83 8 8 LYS HB3 H 2.141 0.004 1 84 8 8 LYS HG2 H 1.470 0.004 1 85 8 8 LYS HG3 H 1.578 0.005 1 86 8 8 LYS HD2 H 1.585 0.004 2 87 8 8 LYS HD3 H 1.662 0.007 2 88 8 8 LYS HE2 H 2.754 0.002 1 89 8 8 LYS HE3 H 2.754 0.002 1 90 8 8 LYS C C 179.265 0.100 1 91 8 8 LYS CA C 58.832 0.079 1 92 8 8 LYS CB C 32.183 0.048 1 93 8 8 LYS CG C 25.048 0.041 1 94 8 8 LYS CD C 28.402 0.148 1 95 8 8 LYS CE C 41.478 0.100 1 96 8 8 LYS N N 119.639 0.020 1 97 9 9 VAL H H 8.476 0.002 1 98 9 9 VAL HA H 3.602 0.009 1 99 9 9 VAL HB H 2.220 0.006 1 100 9 9 VAL HG1 H 1.074 0.011 1 101 9 9 VAL HG2 H 1.039 0.005 1 102 9 9 VAL C C 177.611 0.100 1 103 9 9 VAL CA C 67.242 0.094 1 104 9 9 VAL CB C 31.762 0.012 1 105 9 9 VAL CG1 C 23.579 0.021 1 106 9 9 VAL CG2 C 22.275 0.007 1 107 9 9 VAL N N 117.939 0.046 1 108 10 10 SER H H 8.651 0.004 1 109 10 10 SER HA H 3.862 0.004 1 110 10 10 SER HB2 H 4.128 0.001 2 111 10 10 SER HB3 H 3.703 0.002 2 112 10 10 SER C C 175.250 0.100 1 113 10 10 SER CA C 63.049 0.071 1 114 10 10 SER CB C 62.943 0.034 1 115 10 10 SER N N 114.625 0.028 1 116 11 11 ASP H H 8.434 0.002 1 117 11 11 ASP HA H 4.360 0.007 1 118 11 11 ASP HB2 H 2.916 0.002 2 119 11 11 ASP HB3 H 2.696 0.002 2 120 11 11 ASP CA C 57.677 0.050 1 121 11 11 ASP CB C 40.235 0.040 1 122 11 11 ASP N N 121.677 0.041 1 123 12 12 ILE H H 7.867 0.006 1 124 12 12 ILE HA H 3.869 0.001 1 125 12 12 ILE HB H 2.051 0.001 1 126 12 12 ILE HG12 H 1.247 0.002 1 127 12 12 ILE HG13 H 1.827 0.005 1 128 12 12 ILE HG2 H 0.951 0.001 1 129 12 12 ILE HD1 H 0.803 0.002 1 130 12 12 ILE C C 178.249 0.100 1 131 12 12 ILE CA C 65.023 0.080 1 132 12 12 ILE CB C 38.230 0.073 1 133 12 12 ILE CG1 C 30.356 0.038 1 134 12 12 ILE CG2 C 17.180 0.015 1 135 12 12 ILE CD1 C 14.327 0.025 1 136 12 12 ILE N N 121.986 0.049 1 137 13 13 VAL H H 8.556 0.003 1 138 13 13 VAL HA H 3.443 0.001 1 139 13 13 VAL HB H 2.252 0.005 1 140 13 13 VAL HG1 H 0.928 0.003 1 141 13 13 VAL HG2 H 1.170 0.002 1 142 13 13 VAL C C 177.095 0.100 1 143 13 13 VAL CA C 67.574 0.094 1 144 13 13 VAL CB C 31.603 0.029 1 145 13 13 VAL CG1 C 21.976 0.043 1 146 13 13 VAL CG2 C 24.421 0.088 1 147 13 13 VAL N N 121.071 0.024 1 148 14 14 LYS H H 8.707 0.002 1 149 14 14 LYS HA H 3.764 0.001 1 150 14 14 LYS HB2 H 2.010 0.006 1 151 14 14 LYS HB3 H 1.956 0.004 1 152 14 14 LYS HG2 H 1.763 0.008 1 153 14 14 LYS HG3 H 1.325 0.001 1 154 14 14 LYS HD2 H 1.689 0.003 1 155 14 14 LYS HD3 H 1.689 0.003 1 156 14 14 LYS HE2 H 2.931 0.002 2 157 14 14 LYS HE3 H 2.789 0.002 2 158 14 14 LYS C C 178.852 0.100 1 159 14 14 LYS CA C 60.814 0.069 1 160 14 14 LYS CB C 32.437 0.072 1 161 14 14 LYS CG C 26.517 0.037 1 162 14 14 LYS CD C 29.843 0.051 1 163 14 14 LYS CE C 42.314 0.075 1 164 14 14 LYS N N 117.980 0.040 1 165 15 15 GLU H H 7.892 0.002 1 166 15 15 GLU HA H 4.127 0.002 1 167 15 15 GLU HB2 H 2.168 0.005 1 168 15 15 GLU HB3 H 2.168 0.005 1 169 15 15 GLU HG2 H 2.375 0.010 2 170 15 15 GLU HG3 H 2.269 0.005 2 171 15 15 GLU C C 180.001 0.100 1 172 15 15 GLU CA C 59.097 0.071 1 173 15 15 GLU CB C 29.496 0.036 1 174 15 15 GLU CG C 35.756 0.100 1 175 15 15 GLU N N 117.394 0.048 1 176 16 16 LYS H H 8.515 0.003 1 177 16 16 LYS HA H 4.205 0.002 1 178 16 16 LYS HB2 H 1.960 0.008 1 179 16 16 LYS HB3 H 1.853 0.003 1 180 16 16 LYS HG2 H 1.752 0.003 1 181 16 16 LYS HG3 H 1.280 0.002 1 182 16 16 LYS HD2 H 1.751 0.006 1 183 16 16 LYS HD3 H 1.751 0.006 1 184 16 16 LYS HE2 H 3.006 0.002 1 185 16 16 LYS HE3 H 3.006 0.002 1 186 16 16 LYS C C 178.296 0.100 1 187 16 16 LYS CA C 57.253 0.061 1 188 16 16 LYS CB C 31.188 0.021 1 189 16 16 LYS CG C 24.406 0.049 1 190 16 16 LYS CD C 27.585 0.057 1 191 16 16 LYS CE C 42.288 0.014 1 192 16 16 LYS N N 118.698 0.028 1 193 17 17 LEU H H 8.098 0.002 1 194 17 17 LEU HA H 4.386 0.007 1 195 17 17 LEU HB2 H 1.684 0.003 1 196 17 17 LEU HB3 H 1.684 0.003 1 197 17 17 LEU HG H 1.826 0.004 1 198 17 17 LEU HD1 H 0.802 0.006 1 199 17 17 LEU HD2 H 0.752 0.001 1 200 17 17 LEU C C 175.027 0.100 1 201 17 17 LEU CA C 54.381 0.024 1 202 17 17 LEU CB C 40.774 0.052 1 203 17 17 LEU CG C 27.017 0.070 1 204 17 17 LEU CD1 C 26.796 0.078 1 205 17 17 LEU CD2 C 22.210 0.043 1 206 17 17 LEU N N 115.403 0.014 1 207 18 18 ALA H H 7.713 0.002 1 208 18 18 ALA HA H 4.091 0.001 1 209 18 18 ALA HB H 1.377 0.001 1 210 18 18 ALA C C 177.023 0.100 1 211 18 18 ALA CA C 52.523 0.056 1 212 18 18 ALA CB C 16.280 0.026 1 213 18 18 ALA N N 122.304 0.046 1 214 19 19 LEU H H 8.089 0.001 1 215 19 19 LEU HA H 4.341 0.010 1 216 19 19 LEU HB2 H 1.731 0.004 1 217 19 19 LEU HB3 H 1.386 0.009 1 218 19 19 LEU HG H 1.744 0.010 1 219 19 19 LEU HD1 H 0.889 0.002 2 220 19 19 LEU HD2 H 0.963 0.001 2 221 19 19 LEU C C 178.217 0.100 1 222 19 19 LEU CA C 54.536 0.067 1 223 19 19 LEU CB C 42.363 0.077 1 224 19 19 LEU CG C 26.498 0.088 1 225 19 19 LEU CD1 C 26.602 0.052 1 226 19 19 LEU CD2 C 22.562 0.025 1 227 19 19 LEU N N 117.027 0.020 1 228 20 20 GLY H H 8.782 0.002 1 229 20 20 GLY HA2 H 3.914 0.003 2 230 20 20 GLY HA3 H 4.145 0.001 2 231 20 20 GLY C C 174.573 0.100 1 232 20 20 GLY CA C 44.455 0.035 1 233 20 20 GLY N N 109.646 0.047 1 234 21 21 ALA H H 8.651 0.001 1 235 21 21 ALA HA H 4.057 0.001 1 236 21 21 ALA HB H 1.413 0.001 1 237 21 21 ALA C C 178.177 0.100 1 238 21 21 ALA CA C 54.453 0.036 1 239 21 21 ALA CB C 18.740 0.027 1 240 21 21 ALA N N 122.330 0.021 1 241 22 22 ASP H H 8.778 0.001 1 242 22 22 ASP HA H 4.428 0.002 1 243 22 22 ASP HB2 H 2.679 0.002 1 244 22 22 ASP HB3 H 2.679 0.002 1 245 22 22 ASP C C 175.854 0.100 1 246 22 22 ASP CA C 53.849 0.021 1 247 22 22 ASP CB C 39.988 0.041 1 248 22 22 ASP N N 113.305 0.028 1 249 23 23 VAL H H 7.390 0.002 1 250 23 23 VAL HA H 3.877 0.001 1 251 23 23 VAL HB H 2.024 0.003 1 252 23 23 VAL HG1 H 0.949 0.005 2 253 23 23 VAL HG2 H 0.860 0.001 2 254 23 23 VAL C C 175.248 0.100 1 255 23 23 VAL CA C 62.926 0.009 1 256 23 23 VAL CB C 31.905 0.033 1 257 23 23 VAL CG1 C 21.704 0.100 1 258 23 23 VAL CG2 C 21.432 0.100 1 259 23 23 VAL N N 122.275 0.015 1 260 24 24 VAL H H 8.552 0.004 1 261 24 24 VAL HA H 3.916 0.001 1 262 24 24 VAL HB H 1.907 0.004 1 263 24 24 VAL HG1 H 0.932 0.006 2 264 24 24 VAL HG2 H 0.808 0.009 2 265 24 24 VAL C C 175.330 0.100 1 266 24 24 VAL CA C 62.715 0.004 1 267 24 24 VAL CB C 32.062 0.025 1 268 24 24 VAL CG1 C 21.212 0.014 1 269 24 24 VAL CG2 C 21.258 0.098 1 270 24 24 VAL N N 129.568 0.020 1 271 25 25 VAL H H 8.569 0.003 1 272 25 25 VAL HA H 4.208 0.003 1 273 25 25 VAL HB H 1.862 0.004 1 274 25 25 VAL HG1 H 0.800 0.002 2 275 25 25 VAL HG2 H 0.800 0.002 2 276 25 25 VAL C C 175.458 0.100 1 277 25 25 VAL CA C 61.705 0.089 1 278 25 25 VAL CB C 33.183 0.022 1 279 25 25 VAL CG1 C 22.119 0.033 1 280 25 25 VAL N N 129.537 0.021 1 281 26 26 THR H H 9.101 0.001 1 282 26 26 THR HA H 4.709 0.003 1 283 26 26 THR HB H 4.529 0.002 1 284 26 26 THR HG2 H 1.080 0.003 1 285 26 26 THR C C 174.943 0.100 1 286 26 26 THR CA C 59.224 0.086 1 287 26 26 THR CB C 72.180 0.082 1 288 26 26 THR CG2 C 21.483 0.042 1 289 26 26 THR N N 118.848 0.022 1 290 27 27 ALA H H 8.840 0.001 1 291 27 27 ALA HA H 3.722 0.002 1 292 27 27 ALA HB H 1.468 0.005 1 293 27 27 ALA C C 176.835 0.100 1 294 27 27 ALA CA C 55.019 0.040 1 295 27 27 ALA CB C 19.237 0.028 1 296 27 27 ALA N N 120.877 0.028 1 297 28 28 ASP H H 7.739 0.001 1 298 28 28 ASP HA H 4.643 0.003 1 299 28 28 ASP HB2 H 2.754 0.001 1 300 28 28 ASP HB3 H 2.418 0.001 1 301 28 28 ASP C C 176.295 0.100 1 302 28 28 ASP CA C 53.642 0.040 1 303 28 28 ASP CB C 41.303 0.101 1 304 28 28 ASP N N 110.184 0.017 1 305 29 29 SER H H 7.916 0.001 1 306 29 29 SER HA H 4.251 0.002 1 307 29 29 SER HB2 H 3.680 0.001 2 308 29 29 SER HB3 H 3.894 0.007 2 309 29 29 SER HG H 6.150 0.050 1 310 29 29 SER C C 172.454 0.100 1 311 29 29 SER CA C 61.143 0.040 1 312 29 29 SER CB C 63.081 0.025 1 313 29 29 SER N N 118.684 0.024 1 314 30 30 GLU H H 8.686 0.001 1 315 30 30 GLU HA H 4.868 0.001 1 316 30 30 GLU HB2 H 1.793 0.004 1 317 30 30 GLU HB3 H 2.250 0.003 1 318 30 30 GLU HG2 H 2.168 0.010 1 319 30 30 GLU HG3 H 2.316 0.015 1 320 30 30 GLU C C 177.531 0.100 1 321 30 30 GLU CA C 53.928 0.052 1 322 30 30 GLU CB C 31.647 0.022 1 323 30 30 GLU CG C 37.005 0.075 1 324 30 30 GLU N N 121.800 0.061 1 325 31 31 PHE H H 7.613 0.003 1 326 31 31 PHE HA H 3.825 0.004 1 327 31 31 PHE HB2 H 2.998 0.003 1 328 31 31 PHE HB3 H 2.998 0.003 1 329 31 31 PHE HD1 H 7.039 0.007 1 330 31 31 PHE HD2 H 7.039 0.007 1 331 31 31 PHE HE1 H 6.750 0.002 1 332 31 31 PHE HE2 H 6.750 0.002 1 333 31 31 PHE C C 177.911 0.100 1 334 31 31 PHE CA C 62.818 0.036 1 335 31 31 PHE CB C 39.059 0.029 1 336 31 31 PHE CD1 C 131.204 0.020 4 337 31 31 PHE CE1 C 128.395 0.054 4 338 31 31 PHE N N 121.618 0.020 1 339 32 32 SER H H 9.643 0.001 1 340 32 32 SER HA H 4.359 0.001 1 341 32 32 SER HB2 H 3.995 0.002 1 342 32 32 SER HB3 H 3.995 0.002 1 343 32 32 SER C C 177.728 0.100 1 344 32 32 SER CA C 60.954 0.058 1 345 32 32 SER CB C 61.910 0.120 1 346 32 32 SER N N 113.199 0.013 1 347 33 33 LYS H H 6.951 0.001 1 348 33 33 LYS HA H 4.310 0.002 1 349 33 33 LYS HB2 H 2.038 0.005 1 350 33 33 LYS HB3 H 2.038 0.005 1 351 33 33 LYS HG2 H 1.425 0.007 2 352 33 33 LYS HG3 H 1.557 0.005 2 353 33 33 LYS HD2 H 1.697 0.001 1 354 33 33 LYS HD3 H 1.697 0.001 1 355 33 33 LYS HE2 H 3.003 0.003 1 356 33 33 LYS HE3 H 3.003 0.003 1 357 33 33 LYS C C 178.335 0.100 1 358 33 33 LYS CA C 57.762 0.038 1 359 33 33 LYS CB C 32.319 0.008 1 360 33 33 LYS CG C 26.005 0.043 1 361 33 33 LYS CD C 28.863 0.021 1 362 33 33 LYS CE C 42.314 0.100 1 363 33 33 LYS N N 122.578 0.015 1 364 34 34 LEU H H 7.776 0.001 1 365 34 34 LEU HA H 4.278 0.003 1 366 34 34 LEU HB2 H 1.502 0.013 1 367 34 34 LEU HB3 H 1.837 0.002 1 368 34 34 LEU HG H 1.822 0.008 1 369 34 34 LEU HD1 H 0.611 0.001 1 370 34 34 LEU HD2 H 0.816 0.001 1 371 34 34 LEU C C 176.596 0.100 1 372 34 34 LEU CA C 55.535 0.175 1 373 34 34 LEU CB C 42.479 0.060 1 374 34 34 LEU CG C 26.135 0.088 1 375 34 34 LEU CD1 C 26.185 0.016 1 376 34 34 LEU CD2 C 22.277 0.007 1 377 34 34 LEU N N 118.483 0.023 1 378 35 35 GLY H H 7.582 0.002 1 379 35 35 GLY HA2 H 4.323 0.002 2 380 35 35 GLY HA3 H 3.733 0.002 2 381 35 35 GLY C C 174.240 0.100 1 382 35 35 GLY CA C 44.889 0.026 1 383 35 35 GLY N N 103.780 0.030 1 384 36 36 ALA H H 7.703 0.004 1 385 36 36 ALA HA H 4.647 0.004 1 386 36 36 ALA HB H 1.349 0.005 1 387 36 36 ALA C C 176.864 0.100 1 388 36 36 ALA CA C 51.916 0.024 1 389 36 36 ALA CB C 19.886 0.030 1 390 36 36 ALA N N 122.396 0.015 1 391 37 37 ASP H H 9.452 0.020 1 392 37 37 ASP HA H 4.852 0.009 1 393 37 37 ASP HB2 H 3.163 0.002 2 394 37 37 ASP HB3 H 2.785 0.003 2 395 37 37 ASP C C 177.266 0.100 1 396 37 37 ASP CA C 52.081 0.053 1 397 37 37 ASP CB C 42.145 0.049 1 398 37 37 ASP N N 124.303 0.110 1 399 38 38 SER H H 8.829 0.002 1 400 38 38 SER HA H 4.338 0.002 1 401 38 38 SER HB2 H 4.155 0.003 1 402 38 38 SER HB3 H 4.155 0.003 1 403 38 38 SER C C 175.902 0.100 1 404 38 38 SER CA C 60.204 0.119 1 405 38 38 SER CB C 65.775 0.075 1 406 38 38 SER N N 114.284 0.038 1 407 39 39 LEU H H 8.215 0.009 1 408 39 39 LEU HA H 4.277 0.004 1 409 39 39 LEU HB2 H 1.911 0.005 1 410 39 39 LEU HB3 H 1.633 0.003 1 411 39 39 LEU HG H 1.705 0.005 1 412 39 39 LEU HD1 H 0.951 0.001 2 413 39 39 LEU HD2 H 0.888 0.002 2 414 39 39 LEU C C 179.556 0.100 1 415 39 39 LEU CA C 57.482 0.044 1 416 39 39 LEU CB C 40.805 0.075 1 417 39 39 LEU CG C 27.343 0.067 1 418 39 39 LEU CD1 C 24.810 0.021 1 419 39 39 LEU CD2 C 23.613 0.018 1 420 39 39 LEU N N 124.259 0.035 1 421 40 40 ASP H H 8.485 0.004 1 422 40 40 ASP HA H 4.462 0.002 1 423 40 40 ASP HB2 H 2.924 0.004 1 424 40 40 ASP HB3 H 2.490 0.002 1 425 40 40 ASP C C 178.253 0.100 1 426 40 40 ASP CA C 56.901 0.021 1 427 40 40 ASP CB C 41.285 0.055 1 428 40 40 ASP N N 119.857 0.086 1 429 41 41 THR H H 8.026 0.001 1 430 41 41 THR HA H 3.542 0.001 1 431 41 41 THR HB H 4.137 0.003 1 432 41 41 THR HG2 H 1.016 0.001 1 433 41 41 THR C C 175.410 0.100 1 434 41 41 THR CA C 67.366 0.103 1 435 41 41 THR CB C 68.157 0.101 1 436 41 41 THR CG2 C 22.068 0.002 1 437 41 41 THR N N 113.394 0.032 1 438 42 42 VAL H H 7.455 0.006 1 439 42 42 VAL HA H 3.631 0.002 1 440 42 42 VAL HB H 2.200 0.002 1 441 42 42 VAL HG1 H 1.097 0.001 2 442 42 42 VAL HG2 H 0.997 0.002 2 443 42 42 VAL CA C 66.508 0.071 1 444 42 42 VAL CB C 31.865 0.073 1 445 42 42 VAL CG1 C 22.603 0.029 1 446 42 42 VAL CG2 C 21.155 0.019 1 447 42 42 VAL N N 119.879 0.024 1 448 43 43 GLU H H 7.638 0.005 1 449 43 43 GLU HA H 4.113 0.002 1 450 43 43 GLU HB2 H 2.049 0.003 1 451 43 43 GLU HB3 H 2.201 0.005 1 452 43 43 GLU HG2 H 2.353 0.003 2 453 43 43 GLU HG3 H 2.496 0.004 2 454 43 43 GLU C C 179.518 0.100 1 455 43 43 GLU CA C 59.155 0.053 1 456 43 43 GLU CB C 29.473 0.036 1 457 43 43 GLU CG C 36.064 0.078 1 458 43 43 GLU N N 118.671 0.036 1 459 44 44 ILE H H 8.353 0.003 1 460 44 44 ILE HA H 3.480 0.003 1 461 44 44 ILE HB H 1.891 0.004 1 462 44 44 ILE HG12 H 0.764 0.002 1 463 44 44 ILE HG13 H 1.910 0.005 1 464 44 44 ILE HG2 H 0.754 0.003 1 465 44 44 ILE HD1 H 0.800 0.001 1 466 44 44 ILE C C 177.349 0.100 1 467 44 44 ILE CA C 66.478 0.069 1 468 44 44 ILE CB C 38.114 0.031 1 469 44 44 ILE CG1 C 30.404 0.028 1 470 44 44 ILE CG2 C 17.327 0.019 1 471 44 44 ILE CD1 C 13.394 0.016 1 472 44 44 ILE N N 120.206 0.013 1 473 45 45 VAL H H 8.515 0.004 1 474 45 45 VAL HA H 3.367 0.002 1 475 45 45 VAL HB H 2.221 0.002 1 476 45 45 VAL HG1 H 0.945 0.002 2 477 45 45 VAL HG2 H 0.813 0.007 2 478 45 45 VAL C C 177.762 0.100 1 479 45 45 VAL CA C 68.217 0.067 1 480 45 45 VAL CB C 31.359 0.038 1 481 45 45 VAL CG1 C 24.178 0.017 1 482 45 45 VAL CG2 C 21.446 0.048 1 483 45 45 VAL N N 119.596 0.038 1 484 46 46 MET H H 8.269 0.012 1 485 46 46 MET HA H 4.374 0.002 1 486 46 46 MET HB2 H 2.203 0.002 1 487 46 46 MET HB3 H 2.203 0.002 1 488 46 46 MET HG2 H 2.810 0.001 2 489 46 46 MET HG3 H 2.607 0.005 2 490 46 46 MET HE H 2.104 0.001 1 491 46 46 MET C C 179.187 0.100 1 492 46 46 MET CA C 59.219 0.032 1 493 46 46 MET CB C 32.773 0.020 1 494 46 46 MET CG C 32.018 0.037 1 495 46 46 MET CE C 16.883 0.100 1 496 46 46 MET N N 117.532 0.023 1 497 47 47 ASN H H 8.155 0.003 1 498 47 47 ASN HA H 4.675 0.004 1 499 47 47 ASN HB2 H 2.897 0.006 1 500 47 47 ASN HB3 H 2.788 0.002 1 501 47 47 ASN HD21 H 7.324 0.005 2 502 47 47 ASN HD22 H 7.564 0.005 2 503 47 47 ASN C C 179.131 0.100 1 504 47 47 ASN CA C 55.967 0.010 1 505 47 47 ASN CB C 39.288 0.049 1 506 47 47 ASN N N 118.178 0.008 1 507 47 47 ASN ND2 N 110.975 0.007 1 508 48 48 LEU H H 8.739 0.003 1 509 48 48 LEU HA H 4.256 0.005 1 510 48 48 LEU HB2 H 1.349 0.008 1 511 48 48 LEU HB3 H 2.285 0.003 1 512 48 48 LEU HG H 2.167 0.005 1 513 48 48 LEU HD1 H 0.864 0.009 2 514 48 48 LEU HD2 H 1.135 0.003 2 515 48 48 LEU C C 178.814 0.100 1 516 48 48 LEU CA C 58.571 0.035 1 517 48 48 LEU CB C 41.734 0.042 1 518 48 48 LEU CG C 26.898 0.037 1 519 48 48 LEU CD1 C 27.157 0.032 1 520 48 48 LEU CD2 C 25.114 0.045 1 521 48 48 LEU N N 122.259 0.052 1 522 49 49 GLU H H 8.907 0.005 1 523 49 49 GLU HA H 3.971 0.002 1 524 49 49 GLU HB2 H 2.505 0.007 1 525 49 49 GLU HB3 H 2.267 0.004 1 526 49 49 GLU HG2 H 2.183 0.003 1 527 49 49 GLU HG3 H 2.807 0.003 1 528 49 49 GLU C C 179.720 0.100 1 529 49 49 GLU CA C 60.201 0.042 1 530 49 49 GLU CB C 29.491 0.013 1 531 49 49 GLU CG C 37.142 0.012 1 532 49 49 GLU N N 119.525 0.064 1 533 50 50 GLU H H 7.989 0.002 1 534 50 50 GLU HA H 4.126 0.002 1 535 50 50 GLU HB2 H 2.165 0.005 2 536 50 50 GLU HB3 H 2.232 0.001 2 537 50 50 GLU HG2 H 2.357 0.008 2 538 50 50 GLU HG3 H 2.440 0.003 2 539 50 50 GLU C C 178.899 0.100 1 540 50 50 GLU CA C 58.834 0.048 1 541 50 50 GLU CB C 29.611 0.007 1 542 50 50 GLU CG C 35.608 0.110 1 543 50 50 GLU N N 118.471 0.014 1 544 51 51 GLU H H 8.257 0.003 1 545 51 51 GLU HA H 3.949 0.001 1 546 51 51 GLU HB2 H 2.062 0.008 2 547 51 51 GLU HB3 H 1.684 0.003 2 548 51 51 GLU HG2 H 1.243 0.004 2 549 51 51 GLU HG3 H 1.797 0.002 2 550 51 51 GLU C C 177.838 0.100 1 551 51 51 GLU CA C 58.544 0.033 1 552 51 51 GLU CB C 29.600 0.067 1 553 51 51 GLU CG C 34.478 0.065 1 554 51 51 GLU N N 118.762 0.033 1 555 52 52 PHE H H 8.095 0.002 1 556 52 52 PHE HA H 4.574 0.002 1 557 52 52 PHE HB2 H 2.776 0.003 1 558 52 52 PHE HB3 H 3.197 0.003 1 559 52 52 PHE HD1 H 7.589 0.004 4 560 52 52 PHE HD2 H 7.589 0.004 4 561 52 52 PHE HE1 H 7.282 0.010 4 562 52 52 PHE HE2 H 7.282 0.010 4 563 52 52 PHE C C 175.920 0.100 1 564 52 52 PHE CA C 59.242 0.020 1 565 52 52 PHE CB C 40.401 0.035 1 566 52 52 PHE CD1 C 132.428 0.059 4 567 52 52 PHE CE1 C 130.955 0.042 4 568 52 52 PHE N N 111.544 0.026 1 569 53 53 GLY H H 8.093 0.006 1 570 53 53 GLY HA2 H 3.893 0.002 2 571 53 53 GLY HA3 H 4.037 0.002 2 572 53 53 GLY C C 174.724 0.100 1 573 53 53 GLY CA C 47.533 0.031 1 574 53 53 GLY N N 111.997 0.040 1 575 54 54 ILE H H 7.467 0.002 1 576 54 54 ILE HA H 4.741 0.002 1 577 54 54 ILE HB H 1.886 0.003 1 578 54 54 ILE HG12 H 1.229 0.001 1 579 54 54 ILE HG13 H 1.053 0.004 1 580 54 54 ILE HG2 H 0.798 0.001 1 581 54 54 ILE HD1 H 0.688 0.001 1 582 54 54 ILE C C 174.051 0.100 1 583 54 54 ILE CA C 58.394 0.038 1 584 54 54 ILE CB C 42.137 0.024 1 585 54 54 ILE CG1 C 26.121 0.037 1 586 54 54 ILE CG2 C 18.982 0.009 1 587 54 54 ILE CD1 C 15.016 0.021 1 588 54 54 ILE N N 109.767 0.027 1 589 55 55 ASN H H 8.396 0.010 1 590 55 55 ASN HA H 5.008 0.002 1 591 55 55 ASN HB2 H 2.651 0.004 2 592 55 55 ASN HB3 H 2.484 0.001 2 593 55 55 ASN HD21 H 7.664 0.005 2 594 55 55 ASN HD22 H 6.884 0.005 2 595 55 55 ASN C C 173.730 0.100 1 596 55 55 ASN CA C 52.769 0.021 1 597 55 55 ASN CB C 41.270 0.050 1 598 55 55 ASN N N 118.036 0.046 1 599 55 55 ASN ND2 N 113.299 0.100 1 600 56 56 VAL H H 9.137 0.027 1 601 56 56 VAL HA H 4.033 0.001 1 602 56 56 VAL HB H 1.856 0.001 1 603 56 56 VAL HG1 H 0.739 0.001 2 604 56 56 VAL HG2 H 0.739 0.001 2 605 56 56 VAL C C 174.377 0.100 1 606 56 56 VAL CA C 60.860 0.067 1 607 56 56 VAL CB C 33.197 0.035 1 608 56 56 VAL CG1 C 21.119 0.032 1 609 56 56 VAL N N 123.621 0.096 1 610 57 57 ASP H H 8.432 0.008 1 611 57 57 ASP HA H 4.570 0.002 1 612 57 57 ASP HB2 H 2.815 0.002 2 613 57 57 ASP HB3 H 2.601 0.002 2 614 57 57 ASP C C 176.998 0.100 1 615 57 57 ASP CA C 53.938 0.018 1 616 57 57 ASP CB C 41.294 0.068 1 617 57 57 ASP N N 126.555 0.078 1 618 58 58 GLU H H 8.986 0.001 1 619 58 58 GLU HA H 3.863 0.001 1 620 58 58 GLU HB2 H 2.050 0.001 1 621 58 58 GLU HB3 H 2.050 0.001 1 622 58 58 GLU HG2 H 2.350 0.005 2 623 58 58 GLU HG3 H 2.301 0.005 2 624 58 58 GLU C C 177.583 0.100 1 625 58 58 GLU CA C 59.382 0.051 1 626 58 58 GLU CB C 29.282 0.012 1 627 58 58 GLU CG C 35.785 0.001 1 628 58 58 GLU N N 124.382 0.063 1 629 59 59 ASP H H 8.454 0.002 1 630 59 59 ASP HA H 4.427 0.002 1 631 59 59 ASP HB2 H 2.691 0.006 1 632 59 59 ASP HB3 H 2.691 0.006 1 633 59 59 ASP CA C 56.078 0.007 1 634 59 59 ASP CB C 40.085 0.035 1 635 59 59 ASP N N 117.497 0.020 1 636 60 60 LYS H H 7.680 0.004 1 637 60 60 LYS HA H 4.265 0.004 1 638 60 60 LYS HB2 H 1.846 0.003 1 639 60 60 LYS HB3 H 1.846 0.003 1 640 60 60 LYS HG2 H 1.462 0.007 1 641 60 60 LYS HG3 H 1.462 0.007 1 642 60 60 LYS HD2 H 1.687 0.005 1 643 60 60 LYS HD3 H 1.687 0.005 1 644 60 60 LYS HE2 H 3.004 0.005 1 645 60 60 LYS HE3 H 3.004 0.005 1 646 60 60 LYS C C 177.962 0.100 1 647 60 60 LYS CA C 56.610 0.031 1 648 60 60 LYS CB C 32.444 0.071 1 649 60 60 LYS CG C 25.015 0.010 1 650 60 60 LYS CD C 28.684 0.030 1 651 60 60 LYS CE C 42.133 0.100 1 652 60 60 LYS N N 119.049 0.027 1 653 61 61 ALA H H 7.866 0.002 1 654 61 61 ALA HA H 4.043 0.002 1 655 61 61 ALA HB H 1.275 0.001 1 656 61 61 ALA C C 177.543 0.100 1 657 61 61 ALA CA C 53.607 0.037 1 658 61 61 ALA CB C 18.644 0.031 1 659 61 61 ALA N N 121.004 0.034 1 660 62 62 GLN H H 7.520 0.005 1 661 62 62 GLN HA H 4.113 0.002 1 662 62 62 GLN HB2 H 2.077 0.007 1 663 62 62 GLN HB3 H 2.077 0.007 1 664 62 62 GLN HG2 H 2.432 0.001 1 665 62 62 GLN HG3 H 2.432 0.001 1 666 62 62 GLN HE21 H 7.625 0.005 1 667 62 62 GLN HE22 H 6.874 0.005 1 668 62 62 GLN C C 175.938 0.100 1 669 62 62 GLN CA C 57.159 0.034 1 670 62 62 GLN CB C 28.851 0.033 1 671 62 62 GLN CG C 33.534 0.020 1 672 62 62 GLN N N 113.638 0.031 1 673 62 62 GLN NE2 N 112.471 0.100 1 674 63 63 ASP H H 7.844 0.007 1 675 63 63 ASP HA H 4.686 0.002 1 676 63 63 ASP HB2 H 2.868 0.002 2 677 63 63 ASP HB3 H 2.599 0.002 2 678 63 63 ASP C C 175.494 0.100 1 679 63 63 ASP CA C 54.264 0.052 1 680 63 63 ASP CB C 40.835 0.049 1 681 63 63 ASP N N 117.488 0.022 1 682 64 64 ILE H H 7.582 0.004 1 683 64 64 ILE HA H 4.035 0.002 1 684 64 64 ILE HB H 2.042 0.001 1 685 64 64 ILE HG12 H 1.553 0.004 1 686 64 64 ILE HG13 H 1.139 0.004 1 687 64 64 ILE HG2 H 0.959 0.001 1 688 64 64 ILE HD1 H 0.787 0.004 1 689 64 64 ILE C C 175.142 0.100 1 690 64 64 ILE CA C 61.078 0.053 1 691 64 64 ILE CB C 37.156 0.072 1 692 64 64 ILE CG1 C 27.187 0.055 1 693 64 64 ILE CG2 C 18.560 0.020 1 694 64 64 ILE CD1 C 13.325 0.032 1 695 64 64 ILE N N 121.881 0.037 1 696 65 65 SER H H 8.989 0.007 1 697 65 65 SER HA H 4.966 0.005 1 698 65 65 SER HB2 H 4.110 0.002 2 699 65 65 SER HB3 H 4.020 0.002 2 700 65 65 SER C C 176.162 0.100 1 701 65 65 SER CA C 59.723 0.047 1 702 65 65 SER CB C 65.273 0.081 1 703 65 65 SER N N 119.809 0.025 1 704 66 66 THR H H 7.807 0.010 1 705 66 66 THR HA H 5.343 0.005 1 706 66 66 THR HB H 4.490 0.005 1 707 66 66 THR HG1 H 5.819 0.005 1 708 66 66 THR HG2 H 1.092 0.001 1 709 66 66 THR C C 175.211 0.100 1 710 66 66 THR CA C 58.807 0.028 1 711 66 66 THR CB C 73.329 0.052 1 712 66 66 THR CG2 C 21.746 0.014 1 713 66 66 THR N N 110.789 0.072 1 714 67 67 ILE H H 7.576 0.002 1 715 67 67 ILE HA H 3.495 0.003 1 716 67 67 ILE HB H 2.223 0.001 1 717 67 67 ILE HG12 H 1.253 0.001 1 718 67 67 ILE HG13 H 1.031 0.001 1 719 67 67 ILE HG2 H 0.740 0.003 1 720 67 67 ILE HD1 H 0.366 0.001 1 721 67 67 ILE C C 177.901 0.100 1 722 67 67 ILE CA C 64.027 0.058 1 723 67 67 ILE CB C 35.603 0.019 1 724 67 67 ILE CG1 C 28.307 0.021 1 725 67 67 ILE CG2 C 17.384 0.026 1 726 67 67 ILE CD1 C 10.903 0.045 1 727 67 67 ILE N N 121.184 0.016 1 728 68 68 GLN H H 9.179 0.001 1 729 68 68 GLN HA H 3.674 0.001 1 730 68 68 GLN HB2 H 1.925 0.007 1 731 68 68 GLN HB3 H 2.246 0.001 1 732 68 68 GLN HG2 H 2.107 0.001 1 733 68 68 GLN HG3 H 2.345 0.002 1 734 68 68 GLN HE21 H 6.909 0.005 1 735 68 68 GLN HE22 H 7.689 0.005 1 736 68 68 GLN C C 176.955 0.100 1 737 68 68 GLN CA C 59.423 0.039 1 738 68 68 GLN CB C 28.859 0.012 1 739 68 68 GLN CG C 33.221 0.047 1 740 68 68 GLN N N 119.020 0.021 1 741 68 68 GLN NE2 N 113.033 0.002 1 742 69 69 GLN H H 7.903 0.002 1 743 69 69 GLN HA H 4.232 0.002 1 744 69 69 GLN HB2 H 2.444 0.002 1 745 69 69 GLN HB3 H 2.119 0.002 1 746 69 69 GLN HG2 H 2.526 0.004 1 747 69 69 GLN HG3 H 2.526 0.004 1 748 69 69 GLN HE21 H 7.037 0.005 2 749 69 69 GLN HE22 H 7.543 0.005 2 750 69 69 GLN C C 179.608 0.100 1 751 69 69 GLN CA C 58.484 0.024 1 752 69 69 GLN CB C 29.044 0.080 1 753 69 69 GLN CG C 34.134 0.018 1 754 69 69 GLN N N 117.216 0.034 1 755 69 69 GLN NE2 N 111.007 0.017 1 756 70 70 ALA H H 8.189 0.002 1 757 70 70 ALA HA H 3.948 0.002 1 758 70 70 ALA HB H 1.636 0.001 1 759 70 70 ALA C C 178.094 0.100 1 760 70 70 ALA CA C 55.377 0.040 1 761 70 70 ALA CB C 18.446 0.042 1 762 70 70 ALA N N 121.291 0.023 1 763 71 71 ALA H H 8.644 0.001 1 764 71 71 ALA HA H 3.747 0.002 1 765 71 71 ALA HB H 1.227 0.005 1 766 71 71 ALA C C 178.282 0.100 1 767 71 71 ALA CA C 55.127 0.060 1 768 71 71 ALA CB C 19.251 0.031 1 769 71 71 ALA N N 119.063 0.033 1 770 72 72 ASP H H 8.612 0.003 1 771 72 72 ASP HA H 4.501 0.002 1 772 72 72 ASP HB2 H 2.760 0.001 2 773 72 72 ASP HB3 H 2.647 0.001 2 774 72 72 ASP C C 179.909 0.100 1 775 72 72 ASP CA C 57.963 0.015 1 776 72 72 ASP CB C 39.951 0.039 1 777 72 72 ASP N N 118.639 0.047 1 778 73 73 VAL H H 8.088 0.003 1 779 73 73 VAL HA H 3.711 0.004 1 780 73 73 VAL HB H 2.226 0.001 1 781 73 73 VAL HG1 H 1.097 0.005 2 782 73 73 VAL HG2 H 0.853 0.005 2 783 73 73 VAL C C 179.311 0.100 1 784 73 73 VAL CA C 66.485 0.063 1 785 73 73 VAL CB C 31.418 0.023 1 786 73 73 VAL CG1 C 23.599 0.030 1 787 73 73 VAL CG2 C 21.159 0.033 1 788 73 73 VAL N N 123.138 0.011 1 789 74 74 ILE H H 8.144 0.001 1 790 74 74 ILE HA H 3.205 0.002 1 791 74 74 ILE HB H 1.597 0.004 1 792 74 74 ILE HG12 H 0.606 0.003 2 793 74 74 ILE HG13 H 1.536 0.001 2 794 74 74 ILE HG2 H -0.210 0.001 1 795 74 74 ILE HD1 H 0.470 0.001 1 796 74 74 ILE C C 177.319 0.100 1 797 74 74 ILE CA C 65.571 0.065 1 798 74 74 ILE CB C 37.571 0.036 1 799 74 74 ILE CG1 C 29.394 0.019 1 800 74 74 ILE CG2 C 15.480 0.010 1 801 74 74 ILE CD1 C 14.976 0.006 1 802 74 74 ILE N N 121.158 0.036 1 803 75 75 GLU H H 8.351 0.002 1 804 75 75 GLU HA H 3.833 0.002 1 805 75 75 GLU HB2 H 2.102 0.007 1 806 75 75 GLU HB3 H 2.102 0.007 1 807 75 75 GLU HG2 H 2.752 0.004 1 808 75 75 GLU HG3 H 2.243 0.004 1 809 75 75 GLU C C 180.028 0.100 1 810 75 75 GLU CA C 60.375 0.047 1 811 75 75 GLU CB C 28.972 0.018 1 812 75 75 GLU CG C 37.391 0.034 1 813 75 75 GLU N N 117.342 0.022 1 814 76 76 GLY H H 8.047 0.001 1 815 76 76 GLY HA2 H 3.943 0.002 1 816 76 76 GLY HA3 H 3.943 0.002 1 817 76 76 GLY CA C 47.066 0.011 1 818 76 76 GLY N N 106.500 0.027 1 819 77 77 LEU H H 7.838 0.002 1 820 77 77 LEU HA H 4.235 0.004 1 821 77 77 LEU HB2 H 1.383 0.004 1 822 77 77 LEU HB3 H 1.984 0.009 1 823 77 77 LEU HG H 1.836 0.004 1 824 77 77 LEU HD1 H 0.823 0.003 1 825 77 77 LEU HD2 H 0.962 0.004 1 826 77 77 LEU C C 180.321 0.100 1 827 77 77 LEU CA C 57.212 0.045 1 828 77 77 LEU CB C 42.113 0.045 1 829 77 77 LEU CG C 27.025 0.025 1 830 77 77 LEU CD1 C 27.070 0.019 1 831 77 77 LEU CD2 C 22.487 0.051 1 832 77 77 LEU N N 122.296 0.042 1 833 78 78 LEU H H 8.306 0.005 1 834 78 78 LEU HA H 4.088 0.003 1 835 78 78 LEU HB2 H 1.955 0.007 1 836 78 78 LEU HB3 H 1.544 0.008 1 837 78 78 LEU HG H 1.796 0.004 1 838 78 78 LEU HD1 H 0.942 0.003 2 839 78 78 LEU HD2 H 1.032 0.001 2 840 78 78 LEU C C 179.353 0.100 1 841 78 78 LEU CA C 57.099 0.037 1 842 78 78 LEU CB C 42.247 0.046 1 843 78 78 LEU CG C 26.448 0.100 1 844 78 78 LEU CD1 C 26.148 0.011 1 845 78 78 LEU CD2 C 23.288 0.020 1 846 78 78 LEU N N 120.999 0.048 1 847 79 79 GLU H H 7.762 0.005 1 848 79 79 GLU HA H 4.165 0.001 1 849 79 79 GLU HB2 H 2.146 0.001 1 850 79 79 GLU HB3 H 2.146 0.001 1 851 79 79 GLU HG2 H 2.355 0.001 2 852 79 79 GLU HG3 H 2.488 0.005 2 853 79 79 GLU C C 177.265 0.100 1 854 79 79 GLU CA C 57.863 0.031 1 855 79 79 GLU CB C 29.781 0.016 1 856 79 79 GLU CG C 36.146 0.101 1 857 79 79 GLU N N 118.758 0.089 1 858 80 80 LYS H H 7.586 0.004 1 859 80 80 LYS HA H 4.317 0.005 1 860 80 80 LYS HB2 H 1.994 0.005 2 861 80 80 LYS HB3 H 1.855 0.005 2 862 80 80 LYS HG2 H 1.534 0.005 1 863 80 80 LYS HG3 H 1.534 0.005 1 864 80 80 LYS HD2 H 1.719 0.005 1 865 80 80 LYS HD3 H 1.719 0.005 1 866 80 80 LYS HE2 H 3.028 0.005 1 867 80 80 LYS HE3 H 3.028 0.005 1 868 80 80 LYS CA C 56.370 0.020 1 869 80 80 LYS CB C 32.716 0.015 1 870 80 80 LYS CG C 24.766 0.100 1 871 80 80 LYS CD C 29.359 0.100 1 872 80 80 LYS CE C 42.112 0.100 1 873 80 80 LYS N N 118.514 0.015 1 874 81 81 LYS H H 7.825 0.004 1 875 81 81 LYS HA H 4.323 0.006 1 876 81 81 LYS HB2 H 1.953 0.005 2 877 81 81 LYS HB3 H 1.842 0.005 2 878 81 81 LYS HG2 H 1.567 0.008 1 879 81 81 LYS HG3 H 1.567 0.008 1 880 81 81 LYS HD2 H 1.740 0.009 1 881 81 81 LYS HD3 H 1.740 0.009 1 882 81 81 LYS HE2 H 3.079 0.001 1 883 81 81 LYS HE3 H 3.079 0.001 1 884 81 81 LYS C C 175.442 0.100 1 885 81 81 LYS CA C 56.586 0.061 1 886 81 81 LYS CB C 33.017 0.025 1 887 81 81 LYS CG C 24.719 0.027 1 888 81 81 LYS CD C 29.340 0.144 1 889 81 81 LYS CE C 42.167 0.100 1 890 81 81 LYS N N 121.918 0.012 1 891 82 82 ALA H H 7.980 0.002 1 892 82 82 ALA HA H 4.126 0.002 1 893 82 82 ALA HB H 1.376 0.005 1 894 82 82 ALA CA C 53.968 0.011 1 895 82 82 ALA CB C 20.029 0.016 1 896 82 82 ALA N N 131.189 0.021 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $13C-15N_10-0-ACP 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 1H28 H 3.480 0.006 2 2 98 1 PNS 2H28 H 3.759 0.006 2 3 98 1 PNS 3H30 H 0.931 0.005 4 4 98 1 PNS 2H30 H 0.931 0.005 4 5 98 1 PNS 1H30 H 0.931 0.005 4 6 98 1 PNS 3H31 H 0.931 0.005 4 7 98 1 PNS 2H31 H 0.931 0.005 4 8 98 1 PNS 1H31 H 0.931 0.005 4 9 98 1 PNS H32 H 4.035 0.008 1 10 98 1 PNS H36 H 8.168 0.005 1 11 98 1 PNS 1H37 H 3.558 0.011 2 12 98 1 PNS 2H37 H 3.469 0.011 2 13 98 1 PNS 1H38 H 2.485 0.013 2 14 98 1 PNS 2H38 H 2.485 0.013 2 15 98 1 PNS H41 H 8.311 0.016 1 16 98 1 PNS 1H42 H 3.233 0.010 2 17 98 1 PNS 2H42 H 3.199 0.010 2 18 98 1 PNS 1H43 H 2.834 0.013 2 19 98 1 PNS 2H43 H 2.834 0.013 2 stop_ save_ save_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $13C-15N_10-0-ACP stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Decanoate _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 DKA H21 H 2.303 0.005 9 2 99 1 DKA H31 H 1.143 0.005 9 3 99 1 DKA H41 H 1.007 0.005 9 4 99 1 DKA H51 H 0.908 0.005 9 5 99 1 DKA H61 H 0.841 0.005 9 6 99 1 DKA H71 H 0.650 0.005 9 stop_ save_