data_16527 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structures of 2-octenoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase ; _BMRB_accession_number 16527 _BMRB_flat_file_name bmr16527.str _Entry_type original _Submission_date 2009-09-29 _Accession_date 2009-09-29 _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 Ploskon Eliza . . 2 Arthur Christopher J. . 3 Crump Matthew P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 484 "13C chemical shifts" 260 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-05 update BMRB 'update the assembly, add ligand, etc.' 2010-03-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16524 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SXH' 16525 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SYO' 16526 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SHO' 16528 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SXO' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20659690 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ploskon Eliza . . 2 Arthur Christopher J. . 3 Kanari Amelia . . 4 Wattana-amorn Pakorn . . 5 Williams Christopher . . 6 Crosby John . . 7 Simpson Thomas J. . 8 Willis Christine L. . 9 Crump Matthew P. . stop_ _Journal_abbreviation 'Chem. Biol.' _Journal_volume 17 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 776 _Page_last 785 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Modified Fatty Acid Synthase Acyl Carrier Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACP $ACP '2-octenoyl phosphopantetheine' $entity_SOD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'transport of intermediate in fatty acid biosynthesis' stop_ _Database_query_date . _Details 'ACP with covalently bound 2-octenoyl phosphopantetheine group - fatty acid biosynthesis intermediate.' save_ ######################## # Monomeric polymers # ######################## save_ACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACP _Molecular_mass 8793.860 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; AATQEEIVAGLAEIVNEIAG IPVEDVKLDKSFTDDLDVDS LSMVEVVVAAEERFDVKIPD DDVKNLKTVGDATKYILDHQ A ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 THR 4 GLN 5 GLU 6 GLU 7 ILE 8 VAL 9 ALA 10 GLY 11 LEU 12 ALA 13 GLU 14 ILE 15 VAL 16 ASN 17 GLU 18 ILE 19 ALA 20 GLY 21 ILE 22 PRO 23 VAL 24 GLU 25 ASP 26 VAL 27 LYS 28 LEU 29 ASP 30 LYS 31 SER 32 PHE 33 THR 34 ASP 35 ASP 36 LEU 37 ASP 38 VAL 39 ASP 40 SER 41 LEU 42 SER 43 MET 44 VAL 45 GLU 46 VAL 47 VAL 48 VAL 49 ALA 50 ALA 51 GLU 52 GLU 53 ARG 54 PHE 55 ASP 56 VAL 57 LYS 58 ILE 59 PRO 60 ASP 61 ASP 62 ASP 63 VAL 64 LYS 65 ASN 66 LEU 67 LYS 68 THR 69 VAL 70 GLY 71 ASP 72 ALA 73 THR 74 LYS 75 TYR 76 ILE 77 LEU 78 ASP 79 HIS 80 GLN 81 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16524 ACP 100.00 81 100.00 100.00 5.64e-47 BMRB 16525 ACP 100.00 81 100.00 100.00 5.64e-47 BMRB 16526 ACP 100.00 81 100.00 100.00 5.64e-47 BMRB 16528 ACP 100.00 81 100.00 100.00 5.64e-47 PDB 2CNR "Structural Studies On The Interaction Of Scfas Acp With Acps" 100.00 82 100.00 100.00 4.98e-47 PDB 2KOO "Nmr Solution Structures Of Hexanoyl-Acp From The Streptomyces Coelicolor Fatty Acid Synthase" 100.00 81 100.00 100.00 5.64e-47 PDB 2KOP "Nmr Solution Structures Of 3-Oxooctanyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" 100.00 81 100.00 100.00 5.64e-47 PDB 2KOQ "Nmr Solution Structures Of 3-Hydroxyoctanoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" 100.00 81 100.00 100.00 5.64e-47 PDB 2KOR "Nmr Solution Structures Of 2-Octenoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" 100.00 81 100.00 100.00 5.64e-47 PDB 2KOS "Nmr Solution Structures Of Octanoyl-Acp From Streptomyces Coelicolor Fatty Acid Synthase" 100.00 81 100.00 100.00 5.64e-47 EMBL CAA60201 "acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 82 100.00 100.00 4.98e-47 EMBL CAB62721 "acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 82 100.00 100.00 4.98e-47 GB AIJ16063 "hypothetical protein SLIV_25755 [Streptomyces lividans TK24]" 100.00 82 100.00 100.00 4.98e-47 GB AKN69294 "acyl carrier protein [Streptomyces sp. PBH53]" 100.00 82 97.53 100.00 5.76e-46 GB EFD69505 "acyl carrier protein [Streptomyces lividans TK24]" 100.00 82 100.00 100.00 4.98e-47 GB EOY47436 "Acyl carrier protein [Streptomyces lividans 1326]" 100.00 82 100.00 100.00 4.98e-47 GB KKD12355 "acyl carrier protein [Streptomyces sp. WM6391]" 100.00 82 100.00 100.00 4.98e-47 REF NP_626635 "acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 82 100.00 100.00 4.98e-47 REF WP_003976417 "MULTISPECIES: acyl carrier protein [Streptomyces]" 100.00 82 100.00 100.00 4.98e-47 REF WP_018530896 "acyl carrier protein [Streptomyces sp. HmicA12]" 100.00 82 97.53 98.77 4.79e-46 REF WP_030777934 "acyl carrier protein [Streptomyces sp. NRRL S-920]" 98.77 82 97.50 100.00 2.64e-45 REF WP_052842858 "acyl carrier protein [Streptomyces aureofaciens]" 100.00 82 97.53 100.00 5.76e-46 stop_ save_ ############# # Ligands # ############# save_SOD _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '(1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-METHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYDRO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4.0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI' _BMRB_code SOD _PDB_code SOD _Molecular_mass 519.069 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? C2 C2 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C52 C52 C . 0 . ? C53 C53 C . 0 . ? C54 C54 C . 0 . ? C55 C55 C . 0 . ? C56 C56 C . 0 . ? C6 C6 C . 0 . ? C61 C61 C . 0 . ? C64 C64 C . 0 . ? C65 C65 C . 0 . ? C7 C7 C . 0 . ? C70 C70 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CL5 CL5 CL . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H16 H16 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? H22 H22 H . 0 . ? H24 H24 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H253 H253 H . 0 . ? H52 H52 H . 0 . ? H531 H531 H . 0 . ? H532 H532 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H6 H6 H . 0 . ? H611 H611 H . 0 . ? H612 H612 H . 0 . ? H613 H613 H . 0 . ? H651 H651 H . 0 . ? H652 H652 H . 0 . ? H701 H701 H . 0 . ? H702 H702 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H9 H9 H . 0 . ? O14 O14 O . 0 . ? O15 O15 O . 0 . ? O17 O17 O . 0 . ? O19 O19 O . 0 . ? O56 O56 O . 0 . ? O64 O64 O . 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 C1 C5 ? ? SING C1 C4 ? ? SING C1 C3 ? ? SING C1 C2 ? ? SING C2 C7 ? ? SING C2 C6 ? ? SING C2 C8 ? ? SING C3 C10 ? ? SING C3 C11 ? ? SING C3 C9 ? ? DOUB C4 C12 ? ? SING C4 C13 ? ? SING C5 O14 ? ? DOUB C5 O15 ? ? SING C6 C12 ? ? SING C6 H6 ? ? SING C6 C10 ? ? SING C7 C16 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 O17 ? ? SING C9 H9 ? ? SING C9 C18 ? ? SING C9 C16 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 H11 ? ? DOUB C11 O19 ? ? SING C12 H12 ? ? SING C13 H13 ? ? SING C13 C20 ? ? SING C13 C21 ? ? SING O14 H14 ? ? SING C16 C22 ? ? SING C16 H16 ? ? SING O17 C52 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 C24 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? SING C22 C24 ? ? SING C22 H22 ? ? SING C22 C25 ? ? SING C24 H24 ? ? SING C24 CL5 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C25 H253 ? ? SING C52 H52 ? ? SING C52 O56 ? ? SING C52 C53 ? ? SING C53 C54 ? ? SING C53 H531 ? ? SING C53 H532 ? ? SING C54 C64 ? ? SING C54 C55 ? ? SING C54 H54 ? ? SING C55 C56 ? ? SING C55 H55 ? ? SING C55 O64 ? ? SING C56 O56 ? ? SING C56 H56 ? ? SING C56 C61 ? ? SING C61 H611 ? ? SING C61 H612 ? ? SING C61 H613 ? ? SING O64 C65 ? ? SING C65 H651 ? ? SING C65 H652 ? ? SING C65 C64 ? ? DOUB C64 C70 ? ? SING C70 H701 ? ? SING C70 H702 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single covalent ACP 40 SER OG '2-octenoyl phosphopantetheine' 1 SOD P24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACP 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor 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 $ACP 'recombinant technology' . . . . Sc-apoFAS-pET21 $entity_SOD 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' $entity_SOD 1 mM 'natural abundance' $ACP 1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Fogh, Vranken, Boucher, Stevens, Laue' . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N_Filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered NOESY' _Sample_label $sample_1 save_ save_2D_13C,15N_Filtered_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered TOCSY' _Sample_label $sample_1 save_ save_2D_F2_13C_Filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F2 13C Filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.78 internal direct . . . 1.0 water C 13 protons ppm 4.78 internal indirect . . . 0.251449530 water N 15 protons ppm 4.78 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '2D 13C,15N Filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ACP _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 4.03 0 1 2 1 1 ALA HB H 1.52 0 1 3 1 1 ALA CA C 52.05 0 1 4 1 1 ALA CB C 19.61 0 1 5 2 2 ALA H H 8.84 0 1 6 2 2 ALA HA H 4.82 0 1 7 2 2 ALA HB H 1.57 0 1 8 2 2 ALA CB C 20.83 0 1 9 2 2 ALA N N 125.11 0 1 10 3 3 THR H H 8.54 0 1 11 3 3 THR HA H 4.44 0 1 12 3 3 THR HB H 4.72 0 1 13 3 3 THR HG2 H 1.37 0 1 14 3 3 THR CA C 60.37 0 1 15 3 3 THR CB C 71.53 0 1 16 3 3 THR CG2 C 22.19 0 1 17 3 3 THR N N 111.67 0 1 18 4 4 GLN H H 9.24 0 1 19 4 4 GLN HA H 3.7 0 1 20 4 4 GLN HB2 H 2.18 0 2 21 4 4 GLN HB3 H 2.04 0 2 22 4 4 GLN HE21 H 6.83 0 2 23 4 4 GLN HE22 H 7.51 0 2 24 4 4 GLN HG2 H 2.24 0 2 25 4 4 GLN HG3 H 2.17 0 2 26 4 4 GLN CA C 60.68 0 1 27 4 4 GLN CB C 28.87 0 1 28 4 4 GLN CG C 34.26 0 1 29 4 4 GLN N N 120.04 0 1 30 4 4 GLN NE2 N 111.43 0 1 31 5 5 GLU H H 8.87 0 1 32 5 5 GLU HA H 3.94 0 1 33 5 5 GLU HB2 H 2.09 0 2 34 5 5 GLU HB3 H 1.98 0 2 35 5 5 GLU HG2 H 2.49 0 2 36 5 5 GLU HG3 H 2.32 0 2 37 5 5 GLU CA C 60.67 0 1 38 5 5 GLU CB C 29.05 0 1 39 5 5 GLU CG C 37.35 0 1 40 5 5 GLU N N 116.82 0 1 41 6 6 GLU H H 7.69 0 1 42 6 6 GLU HA H 4.14 0 1 43 6 6 GLU HB2 H 2.49 0 2 44 6 6 GLU HB3 H 2.12 0 2 45 6 6 GLU HG2 H 2.43 0 2 46 6 6 GLU HG3 H 2.38 0 2 47 6 6 GLU CA C 58.79 0 1 48 6 6 GLU CB C 30.58 0 1 49 6 6 GLU CG C 37.34 0 1 50 6 6 GLU N N 120.5 0 1 51 7 7 ILE H H 8.39 0 1 52 7 7 ILE HA H 3.89 0 1 53 7 7 ILE HB H 1.79 0 1 54 7 7 ILE HD1 H 0.53 0 1 55 7 7 ILE HG12 H 1.55 0 2 56 7 7 ILE HG13 H 0.26 0 2 57 7 7 ILE HG2 H 0.56 0 1 58 7 7 ILE CA C 64.34 0 1 59 7 7 ILE CB C 37.57 0 1 60 7 7 ILE CD1 C 14.36 0 1 61 7 7 ILE CG1 C 29.04 0 1 62 7 7 ILE CG2 C 19.11 0 1 63 7 7 ILE N N 123.09 0 1 64 8 8 VAL H H 8.39 0 1 65 8 8 VAL HA H 3.39 0 1 66 8 8 VAL HB H 2.02 0 1 67 8 8 VAL HG1 H 0.9 0 2 68 8 8 VAL HG2 H 1.05 0 2 69 8 8 VAL CA C 67.56 0 1 70 8 8 VAL CB C 31.76 0 1 71 8 8 VAL CG1 C 21.19 0 2 72 8 8 VAL CG2 C 24.29 0 2 73 8 8 VAL N N 120.46 0 1 74 9 9 ALA H H 7.73 0 1 75 9 9 ALA HA H 4.22 0 1 76 9 9 ALA HB H 1.52 0 1 77 9 9 ALA CA C 55.08 0 1 78 9 9 ALA CB C 18.4 0 1 79 9 9 ALA N N 119.45 0 1 80 10 10 GLY H H 8.4 0 1 81 10 10 GLY HA2 H 4.06 0 2 82 10 10 GLY HA3 H 3.87 0 2 83 10 10 GLY CA C 47.27 0 1 84 10 10 GLY N N 106.14 0 1 85 11 11 LEU H H 9.24 0 1 86 11 11 LEU HA H 4.25 0 1 87 11 11 LEU HB2 H 2.12 0 2 88 11 11 LEU HB3 H 1.28 0 2 89 11 11 LEU HD1 H 0.86 0 2 90 11 11 LEU HD2 H 0.89 0 2 91 11 11 LEU HG H 1.99 0 1 92 11 11 LEU CA C 58.19 0 1 93 11 11 LEU CB C 42.21 0 1 94 11 11 LEU CD1 C 27.18 0 2 95 11 11 LEU CD2 C 23.64 0 2 96 11 11 LEU CG C 27.13 0 1 97 11 11 LEU N N 122.52 0 1 98 12 12 ALA H H 8.91 0 1 99 12 12 ALA HA H 4.06 0 1 100 12 12 ALA HB H 1.69 0 1 101 12 12 ALA CA C 55.97 0 1 102 12 12 ALA CB C 18.78 0 1 103 12 12 ALA N N 121.17 0 1 104 13 13 GLU H H 7.95 0 1 105 13 13 GLU HA H 3.94 0 1 106 13 13 GLU HB2 H 2.3 0 2 107 13 13 GLU HB3 H 2.22 0 2 108 13 13 GLU HG2 H 2.61 0 2 109 13 13 GLU HG3 H 2.31 0 2 110 13 13 GLU CA C 60.03 0 1 111 13 13 GLU CB C 29.91 0 1 112 13 13 GLU CG C 36.73 0 1 113 13 13 GLU N N 117.91 0 1 114 14 14 ILE H H 8.2 0 1 115 14 14 ILE HA H 3.82 0 1 116 14 14 ILE HB H 2.1 0 1 117 14 14 ILE HD1 H 0.74 0 1 118 14 14 ILE HG12 H 1.99 0 2 119 14 14 ILE HG13 H 1.06 0 2 120 14 14 ILE HG2 H 1.06 0 1 121 14 14 ILE CA C 65.62 0 1 122 14 14 ILE CB C 38.96 0 1 123 14 14 ILE CD1 C 13.47 0 1 124 14 14 ILE CG1 C 29.24 0 1 125 14 14 ILE CG2 C 19.74 0 1 126 14 14 ILE N N 120.77 0 1 127 15 15 VAL H H 8.8 0 1 128 15 15 VAL HA H 3.6 0 1 129 15 15 VAL HB H 2.25 0 1 130 15 15 VAL HG1 H 0.99 0 2 131 15 15 VAL HG2 H 1.18 0 2 132 15 15 VAL CA C 67.06 0 1 133 15 15 VAL CB C 31.7 0 1 134 15 15 VAL CG1 C 23.06 0 2 135 15 15 VAL CG2 C 23.36 0 2 136 15 15 VAL N N 117.48 0 1 137 16 16 ASN H H 8.69 0 1 138 16 16 ASN HA H 4.68 0 1 139 16 16 ASN HB2 H 3.11 0 2 140 16 16 ASN HB3 H 2.75 0 2 141 16 16 ASN HD21 H 6.85 0 2 142 16 16 ASN HD22 H 8.06 0 2 143 16 16 ASN CA C 58.55 0 1 144 16 16 ASN CB C 41.43 0 1 145 16 16 ASN N N 121.03 0 1 146 16 16 ASN ND2 N 112.84 0 1 147 17 17 GLU H H 8.4 0 1 148 17 17 GLU HA H 3.93 0 1 149 17 17 GLU HB2 H 2.26 0 2 150 17 17 GLU HB3 H 2.13 0 2 151 17 17 GLU HG2 H 2.43 0 2 152 17 17 GLU HG3 H 2.26 0 2 153 17 17 GLU CA C 59.69 0 1 154 17 17 GLU CB C 29.86 0 1 155 17 17 GLU CG C 36.15 0 1 156 17 17 GLU N N 121 0 1 157 18 18 ILE H H 8.22 0 1 158 18 18 ILE HA H 3.93 0 1 159 18 18 ILE HB H 1.63 0 1 160 18 18 ILE HD1 H 0.78 0 1 161 18 18 ILE HG12 H 1.65 0 2 162 18 18 ILE HG13 H 1.31 0 2 163 18 18 ILE HG2 H 0.95 0 1 164 18 18 ILE CA C 63.48 0 1 165 18 18 ILE CB C 39.31 0 1 166 18 18 ILE CD1 C 14.05 0 1 167 18 18 ILE CG1 C 29.57 0 1 168 18 18 ILE CG2 C 17.46 0 1 169 18 18 ILE N N 116.67 0 1 170 19 19 ALA H H 8.47 0 1 171 19 19 ALA HA H 4.82 0 1 172 19 19 ALA HB H 1.54 0 1 173 19 19 ALA CB C 21.79 0 1 174 19 19 ALA N N 119.44 0 1 175 20 20 GLY H H 7.83 0 1 176 20 20 GLY HA2 H 4.06 0 2 177 20 20 GLY HA3 H 3.95 0 2 178 20 20 GLY CA C 46.36 0 1 179 20 20 GLY N N 108.14 0 1 180 21 21 ILE H H 6.47 0 1 181 21 21 ILE HA H 4.32 0 1 182 21 21 ILE HB H 1.6 0 1 183 21 21 ILE HD1 H 0.84 0 1 184 21 21 ILE HG12 H 1.31 0 2 185 21 21 ILE HG13 H 1.31 0 2 186 21 21 ILE HG2 H 1.01 0 1 187 21 21 ILE CA C 57.46 0 1 188 21 21 ILE CB C 39.25 0 1 189 21 21 ILE CD1 C 12.17 0 1 190 21 21 ILE CG1 C 28.02 0 1 191 21 21 ILE CG2 C 17.15 0 1 192 21 21 ILE N N 121.5 0 1 193 22 22 PRO HA H 4.31 0 1 194 22 22 PRO HB2 H 2.35 0 2 195 22 22 PRO HB3 H 1.76 0 2 196 22 22 PRO HD2 H 4.04 0 2 197 22 22 PRO HD3 H 3.7 0 2 198 22 22 PRO HG2 H 2.14 0 2 199 22 22 PRO HG3 H 1.95 0 2 200 22 22 PRO CA C 63.5 0 1 201 22 22 PRO CB C 32.39 0 1 202 22 22 PRO CD C 51.31 0 1 203 22 22 PRO CG C 28.37 0 1 204 23 23 VAL H H 8.52 0 1 205 23 23 VAL HA H 3.61 0 1 206 23 23 VAL HB H 2.04 0 1 207 23 23 VAL HG1 H 0.97 0 2 208 23 23 VAL HG2 H 1.01 0 2 209 23 23 VAL CA C 66.42 0 1 210 23 23 VAL CB C 32.05 0 1 211 23 23 VAL CG1 C 21.48 0 2 212 23 23 VAL CG2 C 21.19 0 2 213 23 23 VAL N N 122.12 0 1 214 24 24 GLU H H 9.25 0 1 215 24 24 GLU HA H 4.04 0 1 216 24 24 GLU HB2 H 2.01 0 2 217 24 24 GLU HB3 H 2.01 0 2 218 24 24 GLU HG2 H 2.29 0 2 219 24 24 GLU HG3 H 2.29 0 2 220 24 24 GLU CA C 58.47 0 1 221 24 24 GLU CB C 28.74 0 1 222 24 24 GLU CG C 36.13 0 1 223 24 24 GLU N N 117.83 0 1 224 25 25 ASP H H 7.74 0 1 225 25 25 ASP HA H 4.6 0 1 226 25 25 ASP HB2 H 2.69 0 2 227 25 25 ASP HB3 H 2.6 0 2 228 25 25 ASP CA C 54.83 0 1 229 25 25 ASP CB C 41.05 0 1 230 25 25 ASP N N 117.94 0 1 231 26 26 VAL H H 7.49 0 1 232 26 26 VAL HA H 3.54 0 1 233 26 26 VAL HB H 2.34 0 1 234 26 26 VAL HG1 H 0.74 0 2 235 26 26 VAL HG2 H 0.92 0 2 236 26 26 VAL CA C 63.82 0 1 237 26 26 VAL CB C 29.62 0 1 238 26 26 VAL CG1 C 22.11 0 2 239 26 26 VAL N N 122.02 0 1 240 27 27 LYS H H 6.37 0 1 241 27 27 LYS HA H 4.63 0 1 242 27 27 LYS HB2 H 2.06 0 2 243 27 27 LYS HB3 H 1.54 0 2 244 27 27 LYS HD2 H 1.8 0 2 245 27 27 LYS HD3 H 1.8 0 2 246 27 27 LYS HE2 H 3.04 0 2 247 27 27 LYS HE3 H 3.04 0 2 248 27 27 LYS HG2 H 1.34 0 2 249 27 27 LYS HG3 H 1.34 0 2 250 27 27 LYS CA C 53.78 0 1 251 27 27 LYS CB C 36.48 0 1 252 27 27 LYS CG C 25.01 0 1 253 27 27 LYS N N 123.1 0 1 254 28 28 LEU H H 8.46 0 1 255 28 28 LEU HA H 3.58 0 1 256 28 28 LEU HB2 H 1.74 0 2 257 28 28 LEU HB3 H 1.47 0 2 258 28 28 LEU HD1 H 0.81 0 2 259 28 28 LEU HD2 H 0.91 0 2 260 28 28 LEU HG H 1.75 0 1 261 28 28 LEU CA C 58.16 0 1 262 28 28 LEU CB C 42.97 0 1 263 28 28 LEU CD1 C 24.27 0 2 264 28 28 LEU CG C 27.26 0 1 265 28 28 LEU N N 117.9 0 1 266 29 29 ASP H H 8.4 0 1 267 29 29 ASP HA H 4.48 0 1 268 29 29 ASP HB2 H 2.77 0 2 269 29 29 ASP HB3 H 2.59 0 2 270 29 29 ASP CA C 53.77 0 1 271 29 29 ASP CB C 40.04 0 1 272 29 29 ASP N N 112.64 0 1 273 30 30 LYS H H 7.5 0 1 274 30 30 LYS HA H 4.41 0 1 275 30 30 LYS HB2 H 2.05 0 2 276 30 30 LYS HB3 H 1.37 0 2 277 30 30 LYS HD2 H 1.56 0 2 278 30 30 LYS HD3 H 1.47 0 2 279 30 30 LYS HE2 H 3.03 0 2 280 30 30 LYS HE3 H 2.96 0 2 281 30 30 LYS HG2 H 1.8 0 2 282 30 30 LYS HG3 H 1.35 0 2 283 30 30 LYS CA C 54.14 0 1 284 30 30 LYS CB C 32.66 0 1 285 30 30 LYS CD C 28.64 0 1 286 30 30 LYS CG C 25.23 0 1 287 30 30 LYS N N 117.39 0 1 288 31 31 SER H H 10.19 0 1 289 31 31 SER HA H 4.92 0 1 290 31 31 SER HB2 H 4.09 0 2 291 31 31 SER HB3 H 3.85 0 2 292 31 31 SER CA C 56.26 0 1 293 31 31 SER CB C 63.38 0 1 294 31 31 SER N N 117.39 0 1 295 32 32 PHE H H 8.18 0 1 296 32 32 PHE HA H 4.08 0 1 297 32 32 PHE HB2 H 3.16 0 2 298 32 32 PHE HB3 H 3.09 0 2 299 32 32 PHE HD1 H 7.18 0 3 300 32 32 PHE HD2 H 7.18 0 3 301 32 32 PHE HE1 H 6.99 0 3 302 32 32 PHE HE2 H 6.99 0 3 303 32 32 PHE HZ H 6.87 0 1 304 32 32 PHE CA C 63.18 0 1 305 32 32 PHE CB C 39.5 0 1 306 32 32 PHE CD1 C 131.77 0 3 307 32 32 PHE CD2 C 131.77 0 3 308 32 32 PHE CE1 C 130.59 0 3 309 32 32 PHE CE2 C 130.59 0 3 310 32 32 PHE CZ C 127.8 0 1 311 32 32 PHE N N 126.68 0 1 312 33 33 THR H H 8.6 0 1 313 33 33 THR HA H 4.49 0 1 314 33 33 THR HB H 4.18 0 1 315 33 33 THR HG2 H 1.29 0 1 316 33 33 THR CA C 63.77 0 1 317 33 33 THR CB C 69.11 0 1 318 33 33 THR CG2 C 22.15 0 1 319 33 33 THR N N 108.16 0 1 320 34 34 ASP H H 7.97 0 1 321 34 34 ASP HA H 4.6 0 1 322 34 34 ASP HB2 H 2.77 0 2 323 34 34 ASP HB3 H 2.44 0 2 324 34 34 ASP CA C 56.68 0 1 325 34 34 ASP CB C 41.38 0 1 326 34 34 ASP N N 118.43 0 1 327 35 35 ASP H H 7.67 0 1 328 35 35 ASP HA H 5.02 0 1 329 35 35 ASP HB2 H 3.04 0 2 330 35 35 ASP HB3 H 2.72 0 2 331 35 35 ASP CA C 55.99 0 1 332 35 35 ASP CB C 43.6 0 1 333 35 35 ASP N N 114.24 0 1 334 36 36 LEU H H 7.5 0 1 335 36 36 LEU HA H 4.36 0 1 336 36 36 LEU HB2 H 2.31 0 2 337 36 36 LEU HB3 H 1.59 0 2 338 36 36 LEU HD1 H 0.62 0 2 339 36 36 LEU HD2 H 0.78 0 2 340 36 36 LEU HG H 1.47 0 1 341 36 36 LEU CA C 54.77 0 1 342 36 36 LEU CB C 41.42 0 1 343 36 36 LEU CD1 C 26.2 0 2 344 36 36 LEU CD2 C 22.76 0 2 345 36 36 LEU CG C 26.87 0 1 346 36 36 LEU N N 115.87 0 1 347 37 37 ASP H H 7.29 0 1 348 37 37 ASP HA H 4.42 0 1 349 37 37 ASP HB2 H 3.09 0 2 350 37 37 ASP HB3 H 2.42 0 2 351 37 37 ASP CA C 55.06 0 1 352 37 37 ASP CB C 39.81 0 1 353 37 37 ASP N N 113.84 0 1 354 38 38 VAL H H 8.05 0 1 355 38 38 VAL HA H 3.96 0 1 356 38 38 VAL HB H 1.89 0 1 357 38 38 VAL HG1 H 0.94 0 2 358 38 38 VAL HG2 H 0.94 0 2 359 38 38 VAL CA C 63.03 0 1 360 38 38 VAL CB C 31.82 0 1 361 38 38 VAL CG1 C 22.48 0 2 362 38 38 VAL CG2 C 22.48 0 2 363 38 38 VAL N N 119.24 0 1 364 39 39 ASP H H 8.3 0 1 365 39 39 ASP HA H 4.65 0 1 366 39 39 ASP HB2 H 3.08 0 2 367 39 39 ASP HB3 H 2.77 0 2 368 39 39 ASP CA C 53.64 0 1 369 39 39 ASP CB C 42.22 0 1 370 39 39 ASP N N 126.72 0 1 371 40 40 SER H H 8.98 0 1 372 40 40 SER HA H 4.1 0 1 373 40 40 SER HB2 H 4.1 0 2 374 40 40 SER HB3 H 4.15 0 2 375 40 40 SER CA C 60.84 0 1 376 40 40 SER CB C 65.88 0 1 377 40 40 SER N N 115.32 0 1 378 41 41 LEU H H 8.05 0 1 379 41 41 LEU HA H 4.28 0 1 380 41 41 LEU HB2 H 1.88 0 2 381 41 41 LEU HB3 H 1.63 0 2 382 41 41 LEU HD1 H 0.91 0 2 383 41 41 LEU HD2 H 0.96 0 2 384 41 41 LEU HG H 1.73 0 1 385 41 41 LEU CA C 57.9 0 1 386 41 41 LEU CB C 41.38 0 1 387 41 41 LEU CD1 C 24.04 0 2 388 41 41 LEU CD2 C 25.15 0 2 389 41 41 LEU CG C 27.42 0 1 390 41 41 LEU N N 122.6 0 1 391 42 42 SER H H 8.34 0 1 392 42 42 SER HA H 4.27 0 1 393 42 42 SER HB2 H 3.98 0 2 394 42 42 SER HB3 H 3.62 0 2 395 42 42 SER CA C 61.76 0 1 396 42 42 SER CB C 62.77 0 1 397 42 42 SER N N 117.8 0 1 398 43 43 MET H H 8.28 0 1 399 43 43 MET HA H 3.94 0 1 400 43 43 MET HB2 H 2.06 0 2 401 43 43 MET HB3 H 1.82 0 2 402 43 43 MET HE H 1.42 0 1 403 43 43 MET HG2 H 2.23 0 2 404 43 43 MET HG3 H 2.23 0 2 405 43 43 MET CA C 57.87 0 1 406 43 43 MET CB C 31.06 0 1 407 43 43 MET CE C 16.59 0 1 408 43 43 MET CG C 32.04 0 1 409 43 43 MET N N 120.49 0 1 410 44 44 VAL H H 7.25 0 1 411 44 44 VAL HA H 3.64 0 1 412 44 44 VAL HB H 2.24 0 1 413 44 44 VAL HG1 H 0.98 0 2 414 44 44 VAL HG2 H 1.13 0 2 415 44 44 VAL CA C 66.36 0 1 416 44 44 VAL CB C 32.04 0 1 417 44 44 VAL CG1 C 21.36 0 2 418 44 44 VAL CG2 C 22.74 0 2 419 44 44 VAL N N 117.5 0 1 420 45 45 GLU H H 7 0 1 421 45 45 GLU HA H 4.07 0 1 422 45 45 GLU HB2 H 2.3 0 2 423 45 45 GLU HB3 H 2.17 0 2 424 45 45 GLU HG2 H 2.46 0 2 425 45 45 GLU HG3 H 2.29 0 2 426 45 45 GLU CA C 58.88 0 1 427 45 45 GLU CB C 29.59 0 1 428 45 45 GLU CG C 36.41 0 1 429 45 45 GLU N N 117.43 0 1 430 46 46 VAL H H 8.11 0 1 431 46 46 VAL HA H 3.43 0 1 432 46 46 VAL HB H 2.3 0 1 433 46 46 VAL HG1 H 0.67 0 2 434 46 46 VAL HG2 H 0.98 0 2 435 46 46 VAL CA C 66.18 0 1 436 46 46 VAL CB C 31.48 0 1 437 46 46 VAL CG1 C 20.89 0 2 438 46 46 VAL CG2 C 23.05 0 2 439 46 46 VAL N N 121.47 0 1 440 47 47 VAL H H 7.87 0 1 441 47 47 VAL HA H 3.33 0 1 442 47 47 VAL HB H 2.29 0 1 443 47 47 VAL HG1 H 0.9 0 2 444 47 47 VAL HG2 H 1 0 2 445 47 47 VAL CA C 67.83 0 1 446 47 47 VAL CB C 31.75 0 1 447 47 47 VAL CG1 C 21.81 0 2 448 47 47 VAL CG2 C 24.59 0 2 449 47 47 VAL N N 119.01 0 1 450 48 48 VAL H H 7.78 0 1 451 48 48 VAL HA H 3.92 0 1 452 48 48 VAL HB H 2.07 0 1 453 48 48 VAL HG1 H 1 0 2 454 48 48 VAL HG2 H 1.12 0 2 455 48 48 VAL CA C 66.25 0 1 456 48 48 VAL CB C 32.16 0 1 457 48 48 VAL CG1 C 21.46 0 2 458 48 48 VAL CG2 C 22.75 0 2 459 48 48 VAL N N 117.92 0 1 460 49 49 ALA H H 7.92 0 1 461 49 49 ALA HA H 4.24 0 1 462 49 49 ALA HB H 1.53 0 1 463 49 49 ALA CA C 54.88 0 1 464 49 49 ALA CB C 19.35 0 1 465 49 49 ALA N N 120.98 0 1 466 50 50 ALA H H 8.82 0 1 467 50 50 ALA HA H 3.95 0 1 468 50 50 ALA HB H 1.5 0 1 469 50 50 ALA CA C 55.41 0 1 470 50 50 ALA CB C 18.14 0 1 471 50 50 ALA N N 123.07 0 1 472 51 51 GLU H H 8.85 0 1 473 51 51 GLU HA H 4.19 0 1 474 51 51 GLU HB2 H 2.47 0 2 475 51 51 GLU HB3 H 2.11 0 2 476 51 51 GLU HG2 H 2.83 0 2 477 51 51 GLU HG3 H 2.3 0 2 478 51 51 GLU CA C 60.07 0 1 479 51 51 GLU CB C 30.62 0 1 480 51 51 GLU CG C 37.68 0 1 481 51 51 GLU N N 119.13 0 1 482 52 52 GLU H H 7.7 0 1 483 52 52 GLU HA H 4.12 0 1 484 52 52 GLU HB2 H 2.14 0 2 485 52 52 GLU HB3 H 2.05 0 2 486 52 52 GLU HG2 H 2.44 0 2 487 52 52 GLU HG3 H 2.24 0 2 488 52 52 GLU CA C 58.56 0 1 489 52 52 GLU CB C 30.1 0 1 490 52 52 GLU CG C 36.4 0 1 491 52 52 GLU N N 116.45 0 1 492 53 53 ARG H H 8.21 0 1 493 53 53 ARG HA H 3.91 0 1 494 53 53 ARG HB2 H 1.61 0 2 495 53 53 ARG HB3 H 1.08 0 2 496 53 53 ARG HD2 H 2.88 0 2 497 53 53 ARG HD3 H 2.7 0 2 498 53 53 ARG HG2 H 0.86 0 2 499 53 53 ARG HG3 H 0.69 0 2 500 53 53 ARG CA C 58.47 0 1 501 53 53 ARG CB C 30.76 0 1 502 53 53 ARG CD C 42.92 0 1 503 53 53 ARG CG C 27.09 0 1 504 53 53 ARG N N 118.71 0 1 505 54 54 PHE H H 8.14 0 1 506 54 54 PHE HA H 4.85 0 1 507 54 54 PHE HB2 H 3.44 0 2 508 54 54 PHE HB3 H 2.75 0 2 509 54 54 PHE HD1 H 7.46 0 3 510 54 54 PHE HD2 H 7.46 0 3 511 54 54 PHE HE1 H 7.14 0 3 512 54 54 PHE HE2 H 7.14 0 3 513 54 54 PHE HZ H 7.46 0 1 514 54 54 PHE CB C 39.58 0 1 515 54 54 PHE CD1 C 132.13 0 3 516 54 54 PHE CD2 C 132.13 0 3 517 54 54 PHE CE1 C 129.95 0 3 518 54 54 PHE CE2 C 129.95 0 3 519 54 54 PHE CZ C 129.93 0 1 520 54 54 PHE N N 112.72 0 1 521 55 55 ASP H H 7.83 0 1 522 55 55 ASP HA H 4.49 0 1 523 55 55 ASP HB2 H 3.26 0 2 524 55 55 ASP HB3 H 2.55 0 2 525 55 55 ASP CA C 55.16 0 1 526 55 55 ASP CB C 39.33 0 1 527 55 55 ASP N N 120.31 0 1 528 56 56 VAL H H 7.83 0 1 529 56 56 VAL HA H 4.69 0 1 530 56 56 VAL HB H 2.02 0 1 531 56 56 VAL HG1 H 0.93 0 2 532 56 56 VAL HG2 H 0.97 0 2 533 56 56 VAL CA C 59.36 0 1 534 56 56 VAL CB C 36.42 0 1 535 56 56 VAL CG1 C 20.6 0 2 536 56 56 VAL CG2 C 21.83 0 2 537 56 56 VAL N N 113 0 1 538 57 57 LYS H H 8.18 0 1 539 57 57 LYS HA H 4.71 0 1 540 57 57 LYS HB2 H 1.69 0 2 541 57 57 LYS HB3 H 1.69 0 2 542 57 57 LYS HD2 H 1.66 0 2 543 57 57 LYS HD3 H 1.66 0 2 544 57 57 LYS HE2 H 2.93 0 2 545 57 57 LYS HE3 H 2.93 0 2 546 57 57 LYS HG2 H 1.38 0 2 547 57 57 LYS HG3 H 1.35 0 2 548 57 57 LYS CB C 33.66 0 1 549 57 57 LYS CD C 28.36 0 1 550 57 57 LYS CG C 24.56 0 1 551 57 57 LYS N N 122.49 0 1 552 58 58 ILE H H 9.93 0 1 553 58 58 ILE HA H 4.49 0 1 554 58 58 ILE HB H 1.72 0 1 555 58 58 ILE HD1 H 0.64 0 1 556 58 58 ILE HG12 H 1.56 0 2 557 58 58 ILE HG13 H 0.83 0 2 558 58 58 ILE HG2 H 0.33 0 1 559 58 58 ILE CA C 58.5 0 1 560 58 58 ILE CB C 37.83 0 1 561 58 58 ILE CD1 C 13.08 0 1 562 58 58 ILE CG1 C 27.05 0 1 563 58 58 ILE CG2 C 17.15 0 1 564 58 58 ILE N N 126.67 0 1 565 59 59 PRO HA H 4.41 0 1 566 59 59 PRO HB2 H 2.39 0 2 567 59 59 PRO HB3 H 1.94 0 2 568 59 59 PRO HD2 H 3.81 0 2 569 59 59 PRO HD3 H 3.81 0 2 570 59 59 PRO HG2 H 1.98 0 2 571 59 59 PRO HG3 H 1.94 0 2 572 59 59 PRO CA C 62.6 0 1 573 59 59 PRO CB C 33 0 1 574 59 59 PRO CD C 51.34 0 1 575 59 59 PRO CG C 27.94 0 1 576 60 60 ASP H H 8.64 0 1 577 60 60 ASP HA H 4.19 0 1 578 60 60 ASP HB2 H 2.58 0 2 579 60 60 ASP HB3 H 2.58 0 2 580 60 60 ASP CA C 57.57 0 1 581 60 60 ASP CB C 40.54 0 1 582 60 60 ASP N N 122.55 0 1 583 61 61 ASP H H 8.64 0 1 584 61 61 ASP HA H 4.32 0 1 585 61 61 ASP HB2 H 2.65 0 2 586 61 61 ASP HB3 H 2.48 0 2 587 61 61 ASP CA C 56.61 0 1 588 61 61 ASP CB C 40.47 0 1 589 61 61 ASP N N 115.34 0 1 590 62 62 ASP H H 7.47 0 1 591 62 62 ASP HA H 4.67 0 1 592 62 62 ASP HB2 H 2.4 0 2 593 62 62 ASP HB3 H 2.4 0 2 594 62 62 ASP CA C 55.43 0 1 595 62 62 ASP CB C 41.36 0 1 596 62 62 ASP N N 116.87 0 1 597 63 63 VAL H H 7.6 0 1 598 63 63 VAL HA H 3.21 0 1 599 63 63 VAL HB H 1.9 0 1 600 63 63 VAL HG1 H 0.78 0 2 601 63 63 VAL HG2 H 0.83 0 2 602 63 63 VAL CA C 65.85 0 1 603 63 63 VAL CB C 31.8 0 1 604 63 63 VAL CG1 C 21.47 0 2 605 63 63 VAL CG2 C 23.45 0 2 606 63 63 VAL N N 119.92 0 1 607 64 64 LYS H H 7.05 0 1 608 64 64 LYS HA H 4.06 0 1 609 64 64 LYS HB2 H 1.83 0 2 610 64 64 LYS HB3 H 1.77 0 2 611 64 64 LYS HD2 H 1.68 0 2 612 64 64 LYS HD3 H 1.68 0 2 613 64 64 LYS HE2 H 2.99 0 2 614 64 64 LYS HE3 H 2.99 0 2 615 64 64 LYS HG2 H 1.39 0 2 616 64 64 LYS HG3 H 1.39 0 2 617 64 64 LYS CA C 57.94 0 1 618 64 64 LYS CB C 32.06 0 1 619 64 64 LYS CD C 29.52 0 1 620 64 64 LYS CG C 24.65 0 1 621 64 64 LYS N N 114.46 0 1 622 65 65 ASN H H 7.27 0 1 623 65 65 ASN HA H 4.89 0 1 624 65 65 ASN HB2 H 3.05 0 2 625 65 65 ASN HB3 H 2.73 0 2 626 65 65 ASN HD21 H 7.01 0 2 627 65 65 ASN HD22 H 7.73 0 2 628 65 65 ASN CA C 52.91 0 1 629 65 65 ASN CB C 39.3 0 1 630 65 65 ASN N N 114.34 0 1 631 66 66 LEU H H 7.74 0 1 632 66 66 LEU HA H 4.51 0 1 633 66 66 LEU HB2 H 2.24 0 2 634 66 66 LEU HB3 H 0.9 0 2 635 66 66 LEU HD1 H 0.38 0 2 636 66 66 LEU HD2 H 0.62 0 2 637 66 66 LEU HG H 1.79 0 1 638 66 66 LEU CB C 39.51 0 1 639 66 66 LEU CD1 C 25.79 0 2 640 66 66 LEU CD2 C 22.76 0 2 641 66 66 LEU CG C 25.31 0 1 642 66 66 LEU N N 123.06 0 1 643 67 67 LYS H H 8.16 0 1 644 67 67 LYS HA H 4.47 0 1 645 67 67 LYS HB2 H 2.06 0 2 646 67 67 LYS HB3 H 2.06 0 2 647 67 67 LYS HD2 H 1.76 0 2 648 67 67 LYS HD3 H 1.76 0 2 649 67 67 LYS HE2 H 3.09 0 2 650 67 67 LYS HE3 H 3.09 0 2 651 67 67 LYS HG2 H 1.58 0 2 652 67 67 LYS HG3 H 1.47 0 2 653 67 67 LYS CA C 58.4 0 1 654 67 67 LYS CB C 34.03 0 1 655 67 67 LYS CD C 28.96 0 1 656 67 67 LYS CG C 25.61 0 1 657 67 67 LYS N N 120.39 0 1 658 68 68 THR H H 8.55 0 1 659 68 68 THR HA H 5.23 0 1 660 68 68 THR HB H 4.33 0 1 661 68 68 THR HG1 H 5.38 0 1 662 68 68 THR HG2 H 1.06 0 1 663 68 68 THR CA C 58.53 0 1 664 68 68 THR CB C 73.7 0 1 665 68 68 THR CG2 C 21.56 0 1 666 68 68 THR N N 107.67 0 1 667 69 69 VAL H H 8.12 0 1 668 69 69 VAL HA H 3.39 0 1 669 69 69 VAL HB H 2.28 0 1 670 69 69 VAL HG1 H 0.46 0 2 671 69 69 VAL HG2 H 0.65 0 2 672 69 69 VAL CA C 66.26 0 1 673 69 69 VAL CB C 31.51 0 1 674 69 69 VAL CG1 C 23.03 0 2 675 69 69 VAL CG2 C 20.91 0 2 676 69 69 VAL N N 121.44 0 1 677 70 70 GLY H H 9.41 0 1 678 70 70 GLY HA2 H 4.02 0 2 679 70 70 GLY HA3 H 3.8 0 2 680 70 70 GLY CA C 47.88 0 1 681 70 70 GLY N N 111.76 0 1 682 71 71 ASP H H 8.37 0 1 683 71 71 ASP HA H 4.5 0 1 684 71 71 ASP HB2 H 3.09 0 2 685 71 71 ASP HB3 H 2.9 0 2 686 71 71 ASP CA C 57.59 0 1 687 71 71 ASP CB C 41.84 0 1 688 71 71 ASP N N 124.2 0 1 689 72 72 ALA H H 8.21 0 1 690 72 72 ALA HA H 4.11 0 1 691 72 72 ALA HB H 1.61 0 1 692 72 72 ALA CA C 55.39 0 1 693 72 72 ALA CB C 18.95 0 1 694 72 72 ALA N N 122 0 1 695 73 73 THR H H 8.64 0 1 696 73 73 THR HA H 3.68 0 1 697 73 73 THR HB H 4.19 0 1 698 73 73 THR HG2 H 1.11 0 1 699 73 73 THR CA C 67.38 0 1 700 73 73 THR CB C 68.42 0 1 701 73 73 THR CG2 C 21.25 0 1 702 73 73 THR N N 115.85 0 1 703 74 74 LYS H H 8.01 0 1 704 74 74 LYS HA H 3.94 0 1 705 74 74 LYS HB2 H 1.98 0 2 706 74 74 LYS HB3 H 1.91 0 2 707 74 74 LYS HD2 H 1.78 0 2 708 74 74 LYS HD3 H 1.66 0 2 709 74 74 LYS HE2 H 3.04 0 2 710 74 74 LYS HE3 H 3.04 0 2 711 74 74 LYS HG2 H 1.47 0 2 712 74 74 LYS HG3 H 1.47 0 2 713 74 74 LYS CA C 59.16 0 1 714 74 74 LYS CB C 32.42 0 1 715 74 74 LYS CD C 29 0 1 716 74 74 LYS CG C 25.1 0 1 717 74 74 LYS N N 120.99 0 1 718 75 75 TYR H H 7.93 0 1 719 75 75 TYR HA H 4.23 0 1 720 75 75 TYR HB2 H 3.12 0 2 721 75 75 TYR HB3 H 3.12 0 2 722 75 75 TYR HD1 H 6.82 0 3 723 75 75 TYR HD2 H 6.82 0 3 724 75 75 TYR HE1 H 6.56 0 3 725 75 75 TYR HE2 H 6.56 0 3 726 75 75 TYR CA C 62.79 0 1 727 75 75 TYR CB C 39.48 0 1 728 75 75 TYR CD1 C 132.62 0 3 729 75 75 TYR CD2 C 132.62 0 3 730 75 75 TYR CE1 C 117.97 0 3 731 75 75 TYR CE2 C 117.97 0 3 732 75 75 TYR N N 118.4 0 1 733 76 76 ILE H H 8.53 0 1 734 76 76 ILE HA H 3.5 0 1 735 76 76 ILE HB H 1.78 0 1 736 76 76 ILE HD1 H 0.63 0 1 737 76 76 ILE HG12 H 1.99 0 2 738 76 76 ILE HG13 H 0.92 0 2 739 76 76 ILE HG2 H 0.53 0 1 740 76 76 ILE CA C 66.63 0 1 741 76 76 ILE CB C 37.84 0 1 742 76 76 ILE CD1 C 13.76 0 1 743 76 76 ILE CG1 C 30.23 0 1 744 76 76 ILE CG2 C 17.15 0 1 745 76 76 ILE N N 121.43 0 1 746 77 77 LEU H H 8.5 0 1 747 77 77 LEU HA H 3.9 0 1 748 77 77 LEU HB2 H 1.76 0 2 749 77 77 LEU HB3 H 1.68 0 2 750 77 77 LEU HD1 H 0.83 0 2 751 77 77 LEU HD2 H 0.83 0 2 752 77 77 LEU HG H 1.63 0 1 753 77 77 LEU CA C 58.47 0 1 754 77 77 LEU CB C 42.53 0 1 755 77 77 LEU CD1 C 25.41 0 2 756 77 77 LEU CD2 C 25.41 0 2 757 77 77 LEU CG C 26.81 0 1 758 77 77 LEU N N 121.11 0 1 759 78 78 ASP H H 8.25 0 1 760 78 78 ASP HA H 4.39 0 1 761 78 78 ASP HB2 H 2.53 0 2 762 78 78 ASP HB3 H 2.22 0 2 763 78 78 ASP CA C 55.91 0 1 764 78 78 ASP CB C 40.74 0 1 765 78 78 ASP N N 115.89 0 1 766 79 79 HIS H H 7.71 0 1 767 79 79 HIS HA H 4.63 0 1 768 79 79 HIS HB2 H 3.59 0 2 769 79 79 HIS HB3 H 2.51 0 2 770 79 79 HIS HD2 H 7 0 1 771 79 79 HIS CA C 57.24 0 1 772 79 79 HIS CB C 29.21 0 1 773 79 79 HIS CD2 C 119.92 0 1 774 79 79 HIS N N 114.36 0 1 775 80 80 GLN H H 7.86 0 1 776 80 80 GLN HA H 4.41 0 1 777 80 80 GLN HB2 H 2.34 0 2 778 80 80 GLN HB3 H 2.15 0 2 779 80 80 GLN HE21 H 7.64 0 2 780 80 80 GLN HE22 H 7.72 0 2 781 80 80 GLN HG2 H 2.71 0 2 782 80 80 GLN HG3 H 2.59 0 2 783 80 80 GLN CA C 56.33 0 1 784 80 80 GLN CB C 28.97 0 1 785 80 80 GLN CG C 33.42 0 1 786 80 80 GLN N N 120.46 0 1 787 80 80 GLN NE2 N 112.22 0 1 788 81 81 ALA H H 8.3 0 1 789 81 81 ALA HA H 4.18 0 1 790 81 81 ALA HB H 1.43 0 1 791 81 81 ALA CA C 54.13 0 1 792 81 81 ALA CB C 20.26 0 1 793 81 81 ALA N N 130.28 0 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '2D 13C,15N Filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '2-octenoyl 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 40 1 SOD H2A H 6.63 0 2 2 40 1 SOD H3A H 6.02 0 1 3 40 1 SOD H4A H 1.76 0 1 4 40 1 SOD H4B H 1.58 0 1 5 40 1 SOD H5A H 1.02 0 1 6 40 1 SOD H5B H 0.79 0 1 7 40 1 SOD H6A H 0.75 0 1 8 40 1 SOD H6B H 0.81 0 1 9 40 1 SOD H7A H 0.96 0 1 10 40 1 SOD H7B H 0.96 0 1 11 40 1 SOD H8A H 0.63 0 1 12 40 1 SOD H8B H 0.63 0 1 13 40 1 SOD H8C H 0.63 0 1 14 40 1 SOD H28A H 3.74 0 2 15 40 1 SOD H28B H 3.3 0 2 16 40 1 SOD H30A H 0.87 0 2 17 40 1 SOD H30B H 0.87 0 2 18 40 1 SOD H30C H 0.87 0 2 19 40 1 SOD H31A H 0.87 0 2 20 40 1 SOD H31B H 0.87 0 2 21 40 1 SOD H31C H 0.87 0 2 22 40 1 SOD H32A H 4.04 0 1 23 40 1 SOD H36A H 8.07 0 1 24 40 1 SOD H37A H 3.39 0 1 25 40 1 SOD H37B H 3.6 0 1 26 40 1 SOD H38A H 2.46 0 1 27 40 1 SOD H38B H 2.46 0 1 28 40 1 SOD H41A H 8.24 0 1 29 40 1 SOD H42A H 3.11 0 1 30 40 1 SOD H42B H 3.29 0 1 31 40 1 SOD H43A H 2.84 0 1 32 40 1 SOD H43B H 2.95 0 1 stop_ save_