data_16525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase ; _BMRB_accession_number 16525 _BMRB_flat_file_name bmr16525.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" 481 "13C chemical shifts" 269 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-05 update BMRB 'update the chemical shift of the ligand, etc.' 2010-09-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16524 'Modified Fatty Acid Synthase Acyl Carrier Protein with SXH' 16526 'Modified Fatty Acid Synthase Acyl Carrier Protein with SHO' 16527 'Modified Fatty Acid Synthase Acyl Carrier Protein with SOD' 16528 'Modified Fatty Acid Synthase Acyl Carrier Protein 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 '3-oxooctanyl phosphopantetheine' $entity_SYO 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 3-oxoocatanyl phosphopantetheine group - mimic of 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 16526 ACP 100.00 81 100.00 100.00 5.64e-47 BMRB 16527 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_SYO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate' _BMRB_code SYO _PDB_code SYO _Molecular_mass 484.544 _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 . ? C2 C2 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C3 C3 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C34 C34 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C4 C4 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H2A H2A H . 0 . ? H30 H30 H . 0 . ? H30A H30A H . 0 . ? H30B H30B H . 0 . ? H31 H31 H . 0 . ? H31A H31A H . 0 . ? H31B H31B H . 0 . ? H32 H32 H . 0 . ? H37 H37 H . 0 . ? H37A H37A H . 0 . ? H38 H38 H . 0 . ? H38A H38A H . 0 . ? H4 H4 H . 0 . ? H42 H42 H . 0 . ? H42A H42A H . 0 . ? H43 H43 H . 0 . ? H43A H43A H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? HN36 HN36 H . 0 . ? HN41 HN41 H . 0 . ? HO26 HO26 H . 0 . ? HO29 HO29 H . 0 . ? HO33 HO33 H . 0 . ? N36 N36 N . 0 . ? N41 N41 N . 0 . ? O23 O23 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? O29 O29 O . 0 . ? O3 O3 O . 0 . ? O33 O33 O . 0 . ? O35 O35 O . 0 . ? O40 O40 O . 0 . ? P24 P24 P . 0 . ? S1 S1 S . 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 S1 ? ? SING C1 C2 ? ? SING S1 C43 ? ? SING C2 C3 ? ? DOUB C3 O3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C6 C7 ? ? SING C7 C8 ? ? DOUB O23 P24 ? ? SING P24 O26 ? ? SING P24 O27 ? ? SING P24 O29 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C32 O33 ? ? SING C32 C34 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING C37 C38 ? ? SING C38 C39 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING C42 C43 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING O26 HO26 ? ? SING C28 H28 ? ? SING C28 H28A ? ? SING O29 HO29 ? ? SING C30 H30 ? ? SING C30 H30A ? ? SING C30 H30B ? ? SING C31 H31 ? ? SING C31 H31A ? ? SING C31 H31B ? ? SING C32 H32 ? ? SING O33 HO33 ? ? SING N36 HN36 ? ? SING C37 H37 ? ? SING C37 H37A ? ? SING C38 H38 ? ? SING C38 H38A ? ? SING N41 HN41 ? ? SING C42 H42 ? ? SING C42 H42A ? ? SING C43 H43 ? ? SING C43 H43A ? ? 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 '3-oxooctanyl phosphopantetheine' 1 SYO 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_SYO '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_SYO 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 'chemical shift assignment' 'data analysis' 'peak picking' 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 . . . 1.000000000 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 4.04 0 1 2 1 1 ALA HB H 1.52 0 1 3 1 1 ALA CA C 52.15 0 1 4 1 1 ALA CB C 19.38 0 1 5 2 2 ALA H H 8.84 0 1 6 2 2 ALA HA H 4.81 0 1 7 2 2 ALA HB H 1.55 0 1 8 2 2 ALA CA C 51.74 0 1 9 2 2 ALA CB C 20.61 0 1 10 2 2 ALA N N 125.00 0 1 11 3 3 THR H H 8.54 0 1 12 3 3 THR HA H 4.44 0 1 13 3 3 THR HB H 4.72 0 1 14 3 3 THR HG2 H 1.37 0 1 15 3 3 THR CA C 60.39 0 1 16 3 3 THR CB C 71.61 0 1 17 3 3 THR CG2 C 22.18 0 1 18 3 3 THR N N 111.48 0 1 19 4 4 GLN H H 9.23 0 1 20 4 4 GLN HA H 3.71 0 1 21 4 4 GLN HB2 H 2.19 0 2 22 4 4 GLN HB3 H 2.05 0 2 23 4 4 GLN HE21 H 6.83 0 2 24 4 4 GLN HE22 H 7.52 0 2 25 4 4 GLN HG2 H 2.24 0 2 26 4 4 GLN HG3 H 2.18 0 2 27 4 4 GLN CA C 60.72 0 1 28 4 4 GLN CB C 28.77 0 1 29 4 4 GLN CG C 34.37 0 1 30 4 4 GLN N N 120.05 0 1 31 4 4 GLN NE2 N 111.36 0 1 32 5 5 GLU H H 8.86 0 1 33 5 5 GLU HA H 3.94 0 1 34 5 5 GLU HB2 H 2.07 0 2 35 5 5 GLU HB3 H 1.98 0 2 36 5 5 GLU HG2 H 2.49 0 2 37 5 5 GLU HG3 H 2.32 0 2 38 5 5 GLU CA C 60.71 0 1 39 5 5 GLU CB C 28.96 0 1 40 5 5 GLU CG C 37.33 0 1 41 5 5 GLU N N 116.66 0 1 42 6 6 GLU H H 7.69 0 1 43 6 6 GLU HA H 4.14 0 1 44 6 6 GLU HB2 H 2.49 0 2 45 6 6 GLU HB3 H 2.12 0 2 46 6 6 GLU HG2 H 2.44 0 2 47 6 6 GLU HG3 H 2.39 0 2 48 6 6 GLU CA C 58.94 0 1 49 6 6 GLU CB C 30.57 0 1 50 6 6 GLU CG C 37.46 0 1 51 6 6 GLU N N 120.52 0 1 52 7 7 ILE H H 8.39 0 1 53 7 7 ILE HA H 3.90 0 1 54 7 7 ILE HB H 1.79 0 1 55 7 7 ILE HD1 H 0.53 0 1 56 7 7 ILE HG12 H 1.54 0 2 57 7 7 ILE HG13 H 0.24 0 2 58 7 7 ILE HG2 H 0.56 0 1 59 7 7 ILE CA C 64.31 0 1 60 7 7 ILE CB C 37.44 0 1 61 7 7 ILE CD1 C 14.37 0 1 62 7 7 ILE CG1 C 28.94 0 1 63 7 7 ILE CG2 C 19.04 0 1 64 7 7 ILE N N 123.16 0 1 65 8 8 VAL H H 8.38 0 1 66 8 8 VAL HA H 3.38 0 1 67 8 8 VAL HB H 2.02 0 1 68 8 8 VAL HG1 H 0.90 0 2 69 8 8 VAL HG2 H 1.04 0 2 70 8 8 VAL CA C 67.67 0 1 71 8 8 VAL CB C 31.63 0 1 72 8 8 VAL CG1 C 21.16 0 2 73 8 8 VAL CG2 C 24.18 0 2 74 8 8 VAL N N 120.35 0 1 75 9 9 ALA H H 7.73 0 1 76 9 9 ALA HA H 4.23 0 1 77 9 9 ALA HB H 1.52 0 1 78 9 9 ALA CA C 55.06 0 1 79 9 9 ALA CB C 18.25 0 1 80 9 9 ALA N N 119.32 0 1 81 10 10 GLY H H 8.40 0 1 82 10 10 GLY HA2 H 4.06 0 2 83 10 10 GLY HA3 H 3.87 0 2 84 10 10 GLY CA C 47.21 0 1 85 10 10 GLY N N 106.15 0 1 86 11 11 LEU H H 9.23 0 1 87 11 11 LEU HA H 4.26 0 1 88 11 11 LEU HB2 H 2.13 0 2 89 11 11 LEU HB3 H 1.27 0 2 90 11 11 LEU HD1 H 0.86 0 2 91 11 11 LEU HD2 H 0.89 0 2 92 11 11 LEU HG H 2.00 0 1 93 11 11 LEU CA C 58.28 0 1 94 11 11 LEU CB C 42.14 0 1 95 11 11 LEU CD1 C 27.26 0 2 96 11 11 LEU CD2 C 23.34 0 2 97 11 11 LEU CG C 27.04 0 1 98 11 11 LEU N N 122.41 0 1 99 12 12 ALA H H 8.91 0 1 100 12 12 ALA HA H 4.06 0 1 101 12 12 ALA HB H 1.68 0 1 102 12 12 ALA CA C 55.92 0 1 103 12 12 ALA CB C 18.65 0 1 104 12 12 ALA N N 121.11 0 1 105 13 13 GLU H H 7.93 0 1 106 13 13 GLU HA H 3.94 0 1 107 13 13 GLU HB2 H 2.30 0 2 108 13 13 GLU HB3 H 2.22 0 2 109 13 13 GLU HG2 H 2.62 0 2 110 13 13 GLU HG3 H 2.30 0 2 111 13 13 GLU CA C 60.06 0 1 112 13 13 GLU CB C 29.87 0 1 113 13 13 GLU CG C 36.67 0 1 114 13 13 GLU N N 117.84 0 1 115 14 14 ILE H H 8.19 0 1 116 14 14 ILE HA H 3.82 0 1 117 14 14 ILE HB H 2.10 0 1 118 14 14 ILE HD1 H 0.75 0 1 119 14 14 ILE HG12 H 1.99 0 2 120 14 14 ILE HG13 H 1.06 0 2 121 14 14 ILE HG2 H 1.06 0 1 122 14 14 ILE CA C 65.60 0 1 123 14 14 ILE CB C 38.93 0 1 124 14 14 ILE CD1 C 13.45 0 1 125 14 14 ILE CG1 C 29.12 0 1 126 14 14 ILE CG2 C 19.55 0 1 127 14 14 ILE N N 120.75 0 1 128 15 15 VAL H H 8.80 0 1 129 15 15 VAL HA H 3.61 0 1 130 15 15 VAL HB H 2.25 0 1 131 15 15 VAL HG1 H 1.02 0 2 132 15 15 VAL HG2 H 1.19 0 2 133 15 15 VAL CA C 67.06 0 1 134 15 15 VAL CB C 31.59 0 1 135 15 15 VAL CG1 C 23.02 0 2 136 15 15 VAL CG2 C 23.34 0 2 137 15 15 VAL N N 117.54 0 1 138 16 16 ASN H H 8.70 0 1 139 16 16 ASN HA H 4.67 0 1 140 16 16 ASN HB2 H 3.11 0 2 141 16 16 ASN HB3 H 2.74 0 2 142 16 16 ASN HD21 H 6.85 0 2 143 16 16 ASN HD22 H 8.08 0 2 144 16 16 ASN CA C 58.66 0 1 145 16 16 ASN CB C 41.41 0 1 146 16 16 ASN N N 121.07 0 1 147 16 16 ASN ND2 N 112.96 0 1 148 17 17 GLU H H 8.35 0 1 149 17 17 GLU HA H 3.93 0 1 150 17 17 GLU HB2 H 2.26 0 2 151 17 17 GLU HB3 H 2.14 0 2 152 17 17 GLU HG2 H 2.43 0 2 153 17 17 GLU HG3 H 2.26 0 2 154 17 17 GLU CA C 59.58 0 1 155 17 17 GLU CB C 29.71 0 1 156 17 17 GLU CG C 36.10 0 1 157 17 17 GLU N N 120.86 0 1 158 18 18 ILE H H 8.21 0 1 159 18 18 ILE HA H 3.94 0 1 160 18 18 ILE HB H 1.63 0 1 161 18 18 ILE HD1 H 0.79 0 1 162 18 18 ILE HG12 H 1.65 0 2 163 18 18 ILE HG13 H 1.32 0 2 164 18 18 ILE HG2 H 0.96 0 1 165 18 18 ILE CA C 63.50 0 1 166 18 18 ILE CB C 39.25 0 1 167 18 18 ILE CD1 C 13.88 0 1 168 18 18 ILE CG1 C 29.46 0 1 169 18 18 ILE CG2 C 17.44 0 1 170 18 18 ILE N N 116.66 0 1 171 19 19 ALA H H 8.53 0 1 172 19 19 ALA HA H 4.83 0 1 173 19 19 ALA HB H 1.54 0 1 174 19 19 ALA CA C 51.75 0 1 175 19 19 ALA CB C 21.62 0 1 176 19 19 ALA N N 119.67 0 1 177 20 20 GLY H H 7.80 0 1 178 20 20 GLY HA2 H 4.07 0 2 179 20 20 GLY HA3 H 3.95 0 2 180 20 20 GLY CA C 46.30 0 1 181 20 20 GLY N N 107.94 0 1 182 21 21 ILE H H 6.47 0 1 183 21 21 ILE HA H 4.33 0 1 184 21 21 ILE HB H 1.63 0 1 185 21 21 ILE HD1 H 0.84 0 1 186 21 21 ILE HG12 H 1.32 0 2 187 21 21 ILE HG13 H 1.32 0 2 188 21 21 ILE HG2 H 1.00 0 1 189 21 21 ILE CA C 57.40 0 1 190 21 21 ILE CB C 39.09 0 1 191 21 21 ILE CD1 C 11.69 0 1 192 21 21 ILE CG1 C 27.75 0 1 193 21 21 ILE CG2 C 17.05 0 1 194 21 21 ILE N N 121.46 0 1 195 22 22 PRO HA H 4.31 0 1 196 22 22 PRO HB2 H 2.35 0 2 197 22 22 PRO HB3 H 1.76 0 2 198 22 22 PRO HD2 H 4.04 0 2 199 22 22 PRO HD3 H 3.70 0 2 200 22 22 PRO HG2 H 2.13 0 2 201 22 22 PRO HG3 H 1.95 0 2 202 22 22 PRO CA C 63.65 0 1 203 22 22 PRO CB C 32.27 0 1 204 22 22 PRO CD C 51.28 0 1 205 22 22 PRO CG C 28.28 0 1 206 23 23 VAL H H 8.51 0 1 207 23 23 VAL HA H 3.62 0 1 208 23 23 VAL HB H 2.04 0 1 209 23 23 VAL CA C 66.44 0 1 210 23 23 VAL CB C 31.94 0 1 211 23 23 VAL N N 122.05 0 1 212 24 24 GLU H H 9.25 0 1 213 24 24 GLU HA H 4.04 0 1 214 24 24 GLU HB2 H 2.13 0 2 215 24 24 GLU HB3 H 1.99 0 2 216 24 24 GLU HG2 H 2.29 0 2 217 24 24 GLU HG3 H 2.29 0 2 218 24 24 GLU CA C 58.41 0 1 219 24 24 GLU CB C 28.54 0 1 220 24 24 GLU CG C 36.10 0 1 221 24 24 GLU N N 117.65 0 1 222 25 25 ASP H H 7.75 0 1 223 25 25 ASP HA H 4.60 0 1 224 25 25 ASP HB2 H 2.70 0 2 225 25 25 ASP HB3 H 2.61 0 2 226 25 25 ASP CA C 54.84 0 1 227 25 25 ASP CB C 41.00 0 1 228 25 25 ASP N N 118.05 0 1 229 26 26 VAL H H 7.49 0 1 230 26 26 VAL HA H 3.53 0 1 231 26 26 VAL HB H 2.33 0 1 232 26 26 VAL HG1 H 0.74 0 2 233 26 26 VAL HG2 H 0.93 0 2 234 26 26 VAL CA C 63.94 0 1 235 26 26 VAL CB C 29.55 0 1 236 26 26 VAL CG1 C 21.92 0 2 237 26 26 VAL CG2 C 21.36 0 2 238 26 26 VAL N N 121.96 0 1 239 27 27 LYS H H 6.35 0 1 240 27 27 LYS HA H 4.64 0 1 241 27 27 LYS HB2 H 2.07 0 2 242 27 27 LYS HB3 H 1.54 0 2 243 27 27 LYS HD2 H 1.73 0 2 244 27 27 LYS HD3 H 1.64 0 2 245 27 27 LYS HE2 H 3.05 0 2 246 27 27 LYS HE3 H 3.05 0 2 247 27 27 LYS HG2 H 1.33 0 2 248 27 27 LYS HG3 H 1.33 0 2 249 27 27 LYS CA C 53.70 0 1 250 27 27 LYS CB C 36.50 0 1 251 27 27 LYS CD C 29.05 0 1 252 27 27 LYS CE C 42.46 0 1 253 27 27 LYS CG C 24.87 0 1 254 27 27 LYS N N 123.18 0 1 255 28 28 LEU H H 8.46 0 1 256 28 28 LEU HA H 3.59 0 1 257 28 28 LEU HB2 H 1.74 0 2 258 28 28 LEU HB3 H 1.46 0 2 259 28 28 LEU HD1 H 0.81 0 2 260 28 28 LEU HD2 H 0.91 0 2 261 28 28 LEU HG H 1.76 0 1 262 28 28 LEU CA C 58.25 0 1 263 28 28 LEU CB C 42.93 0 1 264 28 28 LEU CD1 C 24.06 0 2 265 28 28 LEU CD2 C 25.46 0 2 266 28 28 LEU CG C 27.14 0 1 267 28 28 LEU N N 117.80 0 1 268 29 29 ASP H H 8.39 0 1 269 29 29 ASP HA H 4.49 0 1 270 29 29 ASP HB2 H 2.78 0 2 271 29 29 ASP HB3 H 2.60 0 2 272 29 29 ASP CA C 53.72 0 1 273 29 29 ASP CB C 39.97 0 1 274 29 29 ASP N N 112.43 0 1 275 30 30 LYS H H 7.51 0 1 276 30 30 LYS HA H 4.39 0 1 277 30 30 LYS HB2 H 2.06 0 2 278 30 30 LYS HB3 H 1.38 0 2 279 30 30 LYS HD2 H 1.56 0 2 280 30 30 LYS HD3 H 1.48 0 2 281 30 30 LYS HE2 H 3.01 0 2 282 30 30 LYS HE3 H 2.96 0 2 283 30 30 LYS HG2 H 1.81 0 2 284 30 30 LYS HG3 H 1.35 0 2 285 30 30 LYS CA C 54.16 0 1 286 30 30 LYS CB C 32.51 0 1 287 30 30 LYS CD C 28.58 0 1 288 30 30 LYS CE C 42.36 0 1 289 30 30 LYS CG C 25.14 0 1 290 30 30 LYS N N 117.42 0 1 291 31 31 SER H H 10.15 0 1 292 31 31 SER HA H 4.95 0 1 293 31 31 SER HB2 H 4.09 0 2 294 31 31 SER HB3 H 3.86 0 2 295 31 31 SER CA C 56.11 0 1 296 31 31 SER CB C 63.30 0 1 297 31 31 SER N N 117.31 0 1 298 32 32 PHE H H 8.21 0 1 299 32 32 PHE HA H 4.09 0 1 300 32 32 PHE HB2 H 3.11 0 2 301 32 32 PHE HB3 H 3.11 0 2 302 32 32 PHE HD1 H 7.20 0 3 303 32 32 PHE HD2 H 7.20 0 3 304 32 32 PHE HE1 H 6.99 0 3 305 32 32 PHE HE2 H 6.99 0 3 306 32 32 PHE HZ H 6.87 0 1 307 32 32 PHE CA C 63.26 0 1 308 32 32 PHE CB C 39.51 0 1 309 32 32 PHE CD1 C 131.78 0 3 310 32 32 PHE CD2 C 131.78 0 3 311 32 32 PHE CE1 C 130.55 0 3 312 32 32 PHE CE2 C 130.55 0 3 313 32 32 PHE CZ C 127.77 0 1 314 32 32 PHE N N 126.87 0 1 315 33 33 THR H H 8.68 0 1 316 33 33 THR HA H 4.53 0 1 317 33 33 THR HB H 4.19 0 1 318 33 33 THR HG2 H 1.30 0 1 319 33 33 THR CA C 63.75 0 1 320 33 33 THR CB C 69.20 0 1 321 33 33 THR CG2 C 22.23 0 1 322 33 33 THR N N 108.07 0 1 323 34 34 ASP H H 7.99 0 1 324 34 34 ASP HA H 4.64 0 1 325 34 34 ASP HB2 H 2.78 0 2 326 34 34 ASP HB3 H 2.44 0 2 327 34 34 ASP CA C 56.57 0 1 328 34 34 ASP CB C 41.30 0 1 329 34 34 ASP N N 118.56 0 1 330 35 35 ASP H H 7.76 0 1 331 35 35 ASP HA H 5.04 0 1 332 35 35 ASP HB2 H 3.04 0 2 333 35 35 ASP HB3 H 2.71 0 2 334 35 35 ASP CA C 55.92 0 1 335 35 35 ASP CB C 43.82 0 1 336 35 35 ASP N N 114.22 0 1 337 36 36 LEU H H 7.42 0 1 338 36 36 LEU HA H 4.41 0 1 339 36 36 LEU HB2 H 2.31 0 2 340 36 36 LEU HB3 H 1.65 0 2 341 36 36 LEU HD1 H 0.59 0 2 342 36 36 LEU HD2 H 0.77 0 2 343 36 36 LEU HG H 1.46 0 1 344 36 36 LEU CA C 54.54 0 1 345 36 36 LEU CB C 41.23 0 1 346 36 36 LEU CD1 C 26.40 0 2 347 36 36 LEU CD2 C 22.84 0 2 348 36 36 LEU CG C 26.66 0 1 349 36 36 LEU N N 116.22 0 1 350 37 37 ASP H H 7.36 0 1 351 37 37 ASP HA H 4.37 0 1 352 37 37 ASP HB2 H 3.09 0 2 353 37 37 ASP HB3 H 2.49 0 2 354 37 37 ASP CA C 55.22 0 1 355 37 37 ASP CB C 39.63 0 1 356 37 37 ASP N N 112.76 0 1 357 38 38 VAL H H 8.07 0 1 358 38 38 VAL HA H 3.94 0 1 359 38 38 VAL HB H 1.87 0 1 360 38 38 VAL HG1 H 0.95 0 2 361 38 38 VAL HG2 H 0.95 0 2 362 38 38 VAL CA C 63.14 0 1 363 38 38 VAL CB C 31.71 0 1 364 38 38 VAL CG1 C 22.31 0 2 365 38 38 VAL CG2 C 22.31 0 2 366 38 38 VAL N N 119.23 0 1 367 39 39 ASP H H 8.19 0 1 368 39 39 ASP HA H 4.69 0 1 369 39 39 ASP HB2 H 3.11 0 2 370 39 39 ASP HB3 H 2.76 0 2 371 39 39 ASP CA C 53.28 0 1 372 39 39 ASP CB C 42.13 0 1 373 39 39 ASP N N 126.54 0 1 374 40 40 SER H H 8.94 0 1 375 40 40 SER HA H 4.18 0 1 376 40 40 SER HB2 H 4.16 0 2 377 40 40 SER HB3 H 4.16 0 2 378 40 40 SER CA C 60.91 0 1 379 40 40 SER CB C 65.93 0 1 380 40 40 SER N N 114.23 0 1 381 41 41 LEU H H 8.13 0 1 382 41 41 LEU HA H 4.34 0 1 383 41 41 LEU HB2 H 1.90 0 2 384 41 41 LEU HB3 H 1.63 0 2 385 41 41 LEU HD1 H 0.91 0 2 386 41 41 LEU HD2 H 0.96 0 2 387 41 41 LEU HG H 1.73 0 1 388 41 41 LEU CA C 57.76 0 1 389 41 41 LEU CB C 41.30 0 1 390 41 41 LEU CD1 C 23.70 0 2 391 41 41 LEU CD2 C 24.97 0 2 392 41 41 LEU CG C 27.31 0 1 393 41 41 LEU N N 122.56 0 1 394 42 42 SER H H 8.44 0 1 395 42 42 SER HA H 4.30 0 1 396 42 42 SER HB2 H 3.97 0 2 397 42 42 SER HB3 H 3.71 0 2 398 42 42 SER CA C 61.40 0 1 399 42 42 SER CB C 62.95 0 1 400 42 42 SER N N 117.64 0 1 401 43 43 MET H H 8.42 0 1 402 43 43 MET HA H 3.89 0 1 403 43 43 MET HB2 H 2.04 0 2 404 43 43 MET HB3 H 1.91 0 2 405 43 43 MET HE H 1.57 0 1 406 43 43 MET HG2 H 2.24 0 2 407 43 43 MET HG3 H 2.24 0 2 408 43 43 MET CA C 58.09 0 1 409 43 43 MET CB C 31.29 0 1 410 43 43 MET CE C 16.84 0 1 411 43 43 MET CG C 31.68 0 1 412 43 43 MET N N 120.76 0 1 413 44 44 VAL H H 7.19 0 1 414 44 44 VAL HA H 3.59 0 1 415 44 44 VAL HB H 2.21 0 1 416 44 44 VAL HG1 H 0.99 0 2 417 44 44 VAL HG2 H 1.13 0 2 418 44 44 VAL CA C 66.29 0 1 419 44 44 VAL CB C 32.05 0 1 420 44 44 VAL CG1 C 21.20 0 2 421 44 44 VAL CG2 C 22.44 0 2 422 44 44 VAL N N 117.10 0 1 423 45 45 GLU H H 6.96 0 1 424 45 45 GLU HA H 4.07 0 1 425 45 45 GLU HB2 H 2.29 0 2 426 45 45 GLU HB3 H 2.16 0 2 427 45 45 GLU HG2 H 2.44 0 2 428 45 45 GLU HG3 H 2.28 0 2 429 45 45 GLU CA C 58.83 0 1 430 45 45 GLU CB C 29.60 0 1 431 45 45 GLU CG C 36.41 0 1 432 45 45 GLU N N 117.18 0 1 433 46 46 VAL H H 8.06 0 1 434 46 46 VAL HA H 3.42 0 1 435 46 46 VAL HB H 2.27 0 1 436 46 46 VAL HG1 H 0.67 0 2 437 46 46 VAL HG2 H 0.98 0 2 438 46 46 VAL CA C 66.14 0 1 439 46 46 VAL CB C 31.35 0 1 440 46 46 VAL CG1 C 20.69 0 2 441 46 46 VAL CG2 C 22.87 0 2 442 46 46 VAL N N 121.39 0 1 443 47 47 VAL H H 8.01 0 1 444 47 47 VAL HA H 3.29 0 1 445 47 47 VAL HB H 2.22 0 1 446 47 47 VAL HG1 H 0.87 0 2 447 47 47 VAL HG2 H 0.92 0 2 448 47 47 VAL CA C 67.93 0 1 449 47 47 VAL CB C 31.72 0 1 450 47 47 VAL CG1 C 21.77 0 2 451 47 47 VAL CG2 C 24.10 0 2 452 47 47 VAL N N 119.16 0 1 453 48 48 VAL H H 7.86 0 1 454 48 48 VAL HA H 3.95 0 1 455 48 48 VAL HB H 2.06 0 1 456 48 48 VAL HG1 H 1.01 0 2 457 48 48 VAL HG2 H 1.12 0 2 458 48 48 VAL CA C 66.20 0 1 459 48 48 VAL CB C 32.00 0 1 460 48 48 VAL CG1 C 21.30 0 2 461 48 48 VAL CG2 C 22.63 0 2 462 48 48 VAL N N 117.76 0 1 463 49 49 ALA H H 7.90 0 1 464 49 49 ALA HA H 4.24 0 1 465 49 49 ALA HB H 1.53 0 1 466 49 49 ALA CA C 54.88 0 1 467 49 49 ALA CB C 19.13 0 1 468 49 49 ALA N N 121.01 0 1 469 50 50 ALA H H 8.79 0 1 470 50 50 ALA HA H 3.95 0 1 471 50 50 ALA HB H 1.49 0 1 472 50 50 ALA CA C 55.44 0 1 473 50 50 ALA CB C 17.98 0 1 474 50 50 ALA N N 123.17 0 1 475 51 51 GLU H H 8.85 0 1 476 51 51 GLU HA H 4.18 0 1 477 51 51 GLU HB2 H 2.48 0 2 478 51 51 GLU HB3 H 2.11 0 2 479 51 51 GLU HG2 H 2.83 0 2 480 51 51 GLU HG3 H 2.29 0 2 481 51 51 GLU CA C 60.12 0 1 482 51 51 GLU CB C 30.65 0 1 483 51 51 GLU CG C 37.64 0 1 484 51 51 GLU N N 119.07 0 1 485 52 52 GLU H H 7.78 0 1 486 52 52 GLU HA H 4.12 0 1 487 52 52 GLU HB2 H 2.13 0 2 488 52 52 GLU HB3 H 2.05 0 2 489 52 52 GLU HG2 H 2.44 0 2 490 52 52 GLU HG3 H 2.24 0 2 491 52 52 GLU CA C 58.66 0 1 492 52 52 GLU CB C 30.02 0 1 493 52 52 GLU CG C 36.36 0 1 494 52 52 GLU N N 116.49 0 1 495 53 53 ARG H H 8.21 0 1 496 53 53 ARG HA H 3.91 0 1 497 53 53 ARG HB2 H 1.61 0 2 498 53 53 ARG HB3 H 1.07 0 2 499 53 53 ARG HD2 H 2.88 0 2 500 53 53 ARG HD3 H 2.71 0 2 501 53 53 ARG HG2 H 0.87 0 2 502 53 53 ARG HG3 H 0.68 0 2 503 53 53 ARG CA C 58.45 0 1 504 53 53 ARG CB C 30.60 0 1 505 53 53 ARG CD C 42.86 0 1 506 53 53 ARG CG C 27.01 0 1 507 53 53 ARG N N 118.66 0 1 508 54 54 PHE H H 8.11 0 1 509 54 54 PHE HA H 4.85 0 1 510 54 54 PHE HB2 H 3.44 0 2 511 54 54 PHE HB3 H 2.75 0 2 512 54 54 PHE HD1 H 7.47 0 3 513 54 54 PHE HD2 H 7.47 0 3 514 54 54 PHE HE1 H 7.13 0 3 515 54 54 PHE HE2 H 7.13 0 3 516 54 54 PHE HZ H 7.47 0 1 517 54 54 PHE CA C 57.39 0 1 518 54 54 PHE CB C 39.56 0 1 519 54 54 PHE CD1 C 132.14 0 3 520 54 54 PHE CD2 C 132.14 0 3 521 54 54 PHE CE1 C 129.94 0 3 522 54 54 PHE CE2 C 129.94 0 3 523 54 54 PHE CZ C 129.93 0 1 524 54 54 PHE N N 112.57 0 1 525 55 55 ASP H H 7.83 0 1 526 55 55 ASP HA H 4.49 0 1 527 55 55 ASP HB2 H 3.25 0 2 528 55 55 ASP HB3 H 2.56 0 2 529 55 55 ASP CA C 55.20 0 1 530 55 55 ASP CB C 39.28 0 1 531 55 55 ASP N N 120.31 0 1 532 56 56 VAL H H 7.84 0 1 533 56 56 VAL HA H 4.70 0 1 534 56 56 VAL HB H 2.02 0 1 535 56 56 VAL HG1 H 0.92 0 2 536 56 56 VAL HG2 H 0.98 0 2 537 56 56 VAL CA C 59.22 0 1 538 56 56 VAL CB C 36.33 0 1 539 56 56 VAL CG1 C 20.35 0 2 540 56 56 VAL CG2 C 21.69 0 2 541 56 56 VAL N N 112.81 0 1 542 57 57 LYS H H 8.18 0 1 543 57 57 LYS HA H 4.73 0 1 544 57 57 LYS HB2 H 1.69 0 2 545 57 57 LYS HB3 H 1.69 0 2 546 57 57 LYS HD2 H 1.67 0 2 547 57 57 LYS HD3 H 1.67 0 2 548 57 57 LYS HE2 H 2.95 0 2 549 57 57 LYS HE3 H 2.95 0 2 550 57 57 LYS HG2 H 1.37 0 2 551 57 57 LYS HG3 H 1.35 0 2 552 57 57 LYS CA C 53.99 0 1 553 57 57 LYS CB C 33.68 0 1 554 57 57 LYS CD C 28.28 0 1 555 57 57 LYS CG C 24.57 0 1 556 57 57 LYS N N 122.18 0 1 557 58 58 ILE H H 9.99 0 1 558 58 58 ILE HA H 4.50 0 1 559 58 58 ILE HB H 1.73 0 1 560 58 58 ILE HD1 H 0.63 0 1 561 58 58 ILE HG12 H 1.56 0 2 562 58 58 ILE HG13 H 0.83 0 2 563 58 58 ILE HG2 H 0.32 0 1 564 58 58 ILE CA C 58.55 0 1 565 58 58 ILE CB C 37.67 0 1 566 58 58 ILE CD1 C 12.92 0 1 567 58 58 ILE CG1 C 26.83 0 1 568 58 58 ILE CG2 C 17.37 0 1 569 58 58 ILE N N 126.56 0 1 570 59 59 PRO HA H 4.40 0 1 571 59 59 PRO HB2 H 2.39 0 2 572 59 59 PRO HB3 H 1.94 0 2 573 59 59 PRO HD2 H 3.84 0 2 574 59 59 PRO HD3 H 3.76 0 2 575 59 59 PRO HG2 H 2.00 0 2 576 59 59 PRO HG3 H 1.93 0 2 577 59 59 PRO CA C 62.72 0 1 578 59 59 PRO CB C 32.85 0 1 579 59 59 PRO CD C 51.25 0 1 580 59 59 PRO CG C 27.98 0 1 581 60 60 ASP H H 8.65 0 1 582 60 60 ASP HA H 4.20 0 1 583 60 60 ASP HB2 H 2.61 0 2 584 60 60 ASP HB3 H 2.61 0 2 585 60 60 ASP CA C 57.81 0 1 586 60 60 ASP CB C 40.62 0 1 587 60 60 ASP N N 122.58 0 1 588 61 61 ASP H H 8.68 0 1 589 61 61 ASP HA H 4.32 0 1 590 61 61 ASP HB2 H 2.65 0 2 591 61 61 ASP HB3 H 2.48 0 2 592 61 61 ASP CA C 56.74 0 1 593 61 61 ASP CB C 40.45 0 1 594 61 61 ASP N N 115.36 0 1 595 62 62 ASP H H 7.50 0 1 596 62 62 ASP HA H 4.66 0 1 597 62 62 ASP HB2 H 2.40 0 2 598 62 62 ASP HB3 H 2.41 0 2 599 62 62 ASP CA C 55.55 0 1 600 62 62 ASP CB C 41.10 0 1 601 62 62 ASP N N 117.16 0 1 602 63 63 VAL H H 7.66 0 1 603 63 63 VAL HA H 3.16 0 1 604 63 63 VAL HB H 2.00 0 1 605 63 63 VAL HG1 H 0.83 0 2 606 63 63 VAL HG2 H 0.89 0 2 607 63 63 VAL CA C 66.30 0 1 608 63 63 VAL CB C 31.92 0 1 609 63 63 VAL CG1 C 21.74 0 2 610 63 63 VAL CG2 C 23.99 0 2 611 63 63 VAL N N 120.91 0 1 612 64 64 LYS H H 7.04 0 1 613 64 64 LYS HA H 4.08 0 1 614 64 64 LYS HB2 H 1.83 0 2 615 64 64 LYS HB3 H 1.76 0 2 616 64 64 LYS HD2 H 1.67 0 2 617 64 64 LYS HD3 H 1.67 0 2 618 64 64 LYS HE2 H 3.00 0 2 619 64 64 LYS HE3 H 3.00 0 2 620 64 64 LYS HG2 H 1.39 0 2 621 64 64 LYS HG3 H 1.39 0 2 622 64 64 LYS CA C 58.01 0 1 623 64 64 LYS CB C 32.09 0 1 624 64 64 LYS CD C 29.37 0 1 625 64 64 LYS CE C 42.23 0 1 626 64 64 LYS CG C 24.54 0 1 627 64 64 LYS N N 113.39 0 1 628 65 65 ASN H H 7.27 0 1 629 65 65 ASN HA H 4.89 0 1 630 65 65 ASN HB2 H 3.05 0 2 631 65 65 ASN HB3 H 2.75 0 2 632 65 65 ASN HD21 H 7.00 0 2 633 65 65 ASN HD22 H 7.75 0 2 634 65 65 ASN CA C 52.88 0 1 635 65 65 ASN CB C 39.32 0 1 636 65 65 ASN N N 113.71 0 1 637 65 65 ASN ND2 N 114.31 0 1 638 66 66 LEU H H 7.79 0 1 639 66 66 LEU HA H 4.50 0 1 640 66 66 LEU HB2 H 2.22 0 2 641 66 66 LEU HB3 H 0.91 0 2 642 66 66 LEU HD1 H 0.40 0 2 643 66 66 LEU HD2 H 0.60 0 2 644 66 66 LEU HG H 1.82 0 1 645 66 66 LEU CA C 53.28 0 1 646 66 66 LEU CB C 39.37 0 1 647 66 66 LEU CD1 C 25.46 0 2 648 66 66 LEU CD2 C 22.46 0 2 649 66 66 LEU CG C 25.17 0 1 650 66 66 LEU N N 123.52 0 1 651 67 67 LYS H H 8.00 0 1 652 67 67 LYS HA H 4.41 0 1 653 67 67 LYS HB2 H 2.07 0 2 654 67 67 LYS HB3 H 2.07 0 2 655 67 67 LYS HD2 H 1.76 0 2 656 67 67 LYS HD3 H 1.76 0 2 657 67 67 LYS HE2 H 3.07 0 2 658 67 67 LYS HE3 H 3.07 0 2 659 67 67 LYS HG2 H 1.56 0 2 660 67 67 LYS HG3 H 1.46 0 2 661 67 67 LYS CA C 58.85 0 1 662 67 67 LYS CB C 33.92 0 1 663 67 67 LYS CD C 29.05 0 1 664 67 67 LYS CE C 42.43 0 1 665 67 67 LYS CG C 25.80 0 1 666 67 67 LYS N N 119.31 0 1 667 68 68 THR H H 8.60 0 1 668 68 68 THR HA H 5.28 0 1 669 68 68 THR HB H 4.35 0 1 670 68 68 THR HG2 H 1.06 0 1 671 68 68 THR CA C 58.64 0 1 672 68 68 THR CB C 73.76 0 1 673 68 68 THR CG2 C 21.54 0 1 674 68 68 THR N N 107.51 0 1 675 69 69 VAL H H 8.13 0 1 676 69 69 VAL HA H 3.40 0 1 677 69 69 VAL HB H 2.28 0 1 678 69 69 VAL HG1 H 0.42 0 2 679 69 69 VAL HG2 H 0.65 0 2 680 69 69 VAL CA C 66.24 0 1 681 69 69 VAL CB C 31.42 0 1 682 69 69 VAL CG1 C 22.93 0 2 683 69 69 VAL CG2 C 20.77 0 2 684 69 69 VAL N N 121.38 0 1 685 70 70 GLY H H 9.46 0 1 686 70 70 GLY HA2 H 4.02 0 2 687 70 70 GLY HA3 H 3.79 0 2 688 70 70 GLY CA C 47.78 0 1 689 70 70 GLY N N 111.77 0 1 690 71 71 ASP H H 8.33 0 1 691 71 71 ASP HA H 4.50 0 1 692 71 71 ASP HB2 H 3.11 0 2 693 71 71 ASP HB3 H 2.91 0 2 694 71 71 ASP CA C 57.68 0 1 695 71 71 ASP CB C 41.86 0 1 696 71 71 ASP N N 124.17 0 1 697 72 72 ALA H H 8.24 0 1 698 72 72 ALA HA H 4.13 0 1 699 72 72 ALA HB H 1.61 0 1 700 72 72 ALA CA C 55.38 0 1 701 72 72 ALA CB C 18.68 0 1 702 72 72 ALA N N 121.97 0 1 703 73 73 THR H H 8.67 0 1 704 73 73 THR HA H 3.68 0 1 705 73 73 THR HB H 4.18 0 1 706 73 73 THR HG2 H 1.10 0 1 707 73 73 THR CA C 67.25 0 1 708 73 73 THR CB C 68.48 0 1 709 73 73 THR CG2 C 21.08 0 1 710 73 73 THR N N 115.89 0 1 711 74 74 LYS H H 8.00 0 1 712 74 74 LYS HA H 3.95 0 1 713 74 74 LYS HB2 H 1.98 0 2 714 74 74 LYS HB3 H 1.92 0 2 715 74 74 LYS HD2 H 1.77 0 2 716 74 74 LYS HD3 H 1.67 0 2 717 74 74 LYS HG2 H 1.47 0 2 718 74 74 LYS HG3 H 1.47 0 2 719 74 74 LYS CA C 59.22 0 1 720 74 74 LYS CB C 32.43 0 1 721 74 74 LYS CD C 28.91 0 1 722 74 74 LYS CG C 25.12 0 1 723 74 74 LYS N N 120.94 0 1 724 75 75 TYR H H 7.94 0 1 725 75 75 TYR HA H 4.23 0 1 726 75 75 TYR HB2 H 3.15 0 2 727 75 75 TYR HB3 H 3.11 0 2 728 75 75 TYR HD1 H 6.83 0 3 729 75 75 TYR HD2 H 6.83 0 3 730 75 75 TYR HE1 H 6.55 0 3 731 75 75 TYR HE2 H 6.55 0 3 732 75 75 TYR CA C 62.69 0 1 733 75 75 TYR CB C 39.42 0 1 734 75 75 TYR CD1 C 132.51 0 3 735 75 75 TYR CD2 C 132.51 0 3 736 75 75 TYR CE1 C 117.97 0 3 737 75 75 TYR CE2 C 117.97 0 3 738 75 75 TYR N N 118.31 0 1 739 76 76 ILE H H 8.58 0 1 740 76 76 ILE HA H 3.50 0 1 741 76 76 ILE HB H 1.78 0 1 742 76 76 ILE HD1 H 0.63 0 1 743 76 76 ILE HG12 H 1.99 0 2 744 76 76 ILE HG13 H 0.92 0 2 745 76 76 ILE HG2 H 0.53 0 1 746 76 76 ILE CA C 66.72 0 1 747 76 76 ILE CB C 37.80 0 1 748 76 76 ILE CD1 C 13.80 0 1 749 76 76 ILE CG1 C 30.19 0 1 750 76 76 ILE CG2 C 17.05 0 1 751 76 76 ILE N N 121.41 0 1 752 77 77 LEU H H 8.51 0 1 753 77 77 LEU HA H 3.90 0 1 754 77 77 LEU HB2 H 1.77 0 2 755 77 77 LEU HB3 H 1.67 0 2 756 77 77 LEU HD1 H 0.82 0 2 757 77 77 LEU HD2 H 0.82 0 2 758 77 77 LEU HG H 1.63 0 1 759 77 77 LEU CA C 58.47 0 1 760 77 77 LEU CB C 42.45 0 1 761 77 77 LEU CD1 C 25.23 0 2 762 77 77 LEU CG C 26.74 0 1 763 77 77 LEU N N 121.16 0 1 764 78 78 ASP H H 8.26 0 1 765 78 78 ASP HA H 4.39 0 1 766 78 78 ASP HB2 H 2.55 0 2 767 78 78 ASP HB3 H 2.23 0 2 768 78 78 ASP CA C 55.94 0 1 769 78 78 ASP CB C 40.64 0 1 770 78 78 ASP N N 115.97 0 1 771 79 79 HIS H H 7.72 0 1 772 79 79 HIS HA H 4.62 0 1 773 79 79 HIS HB2 H 3.59 0 2 774 79 79 HIS HB3 H 2.51 0 2 775 79 79 HIS HD2 H 7.01 0 1 776 79 79 HIS CA C 57.34 0 1 777 79 79 HIS CB C 29.08 0 1 778 79 79 HIS CD2 C 119.78 0 1 779 79 79 HIS N N 114.30 0 1 780 80 80 GLN H H 7.87 0 1 781 80 80 GLN HA H 4.41 0 1 782 80 80 GLN HB2 H 2.34 0 2 783 80 80 GLN HB3 H 2.14 0 2 784 80 80 GLN HE21 H 7.64 0 2 785 80 80 GLN HE22 H 7.73 0 2 786 80 80 GLN HG2 H 2.71 0 2 787 80 80 GLN HG3 H 2.59 0 2 788 80 80 GLN CA C 56.40 0 1 789 80 80 GLN CB C 28.85 0 1 790 80 80 GLN CG C 33.35 0 1 791 80 80 GLN N N 120.43 0 1 792 80 80 GLN NE2 N 112.10 0 1 793 81 81 ALA H H 8.31 0 1 794 81 81 ALA HA H 4.18 0 1 795 81 81 ALA HB H 1.44 0 1 796 81 81 ALA CA C 54.09 0 1 797 81 81 ALA CB C 20.07 0 1 798 81 81 ALA N N 130.29 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 '3-oxooctanyl 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 SYO H1A H 2.66 0 1 2 40 1 SYO H1B H 2.66 0 1 3 40 1 SYO H2A H 2.70 0 1 4 40 1 SYO H2B H 2.70 0 1 5 40 1 SYO H4A H 2.21 0 1 6 40 1 SYO H4B H 2.08 0 1 7 40 1 SYO H5A H 0.91 0 1 8 40 1 SYO H5B H 0.91 0 1 9 40 1 SYO H6A H 0.67 0 1 10 40 1 SYO H6B H 0.73 0 1 11 40 1 SYO H7A H 0.73 0 1 12 40 1 SYO H7B H 0.83 0 1 13 40 1 SYO H8A H 0.59 0 1 14 40 1 SYO H8B H 0.59 0 1 15 40 1 SYO H8C H 0.59 0 1 16 40 1 SYO H28A H 3.43 0 2 17 40 1 SYO H28B H 3.76 0 2 18 40 1 SYO H30A H 0.91 0 2 19 40 1 SYO H30B H 0.91 0 2 20 40 1 SYO H30C H 0.91 0 2 21 40 1 SYO H31A H 0.94 0 2 22 40 1 SYO H31B H 0.94 0 2 23 40 1 SYO H31C H 0.94 0 2 24 40 1 SYO H32A H 4.03 0 1 25 40 1 SYO H36A H 8.02 0 1 26 40 1 SYO H37A H 3.46 0 1 27 40 1 SYO H37B H 3.54 0 1 28 40 1 SYO H38A H 2.48 0 1 29 40 1 SYO H38B H 2.48 0 1 30 40 1 SYO H41A H 8.16 0 1 31 40 1 SYO H42A H 3.28 0 1 32 40 1 SYO H42B H 3.33 0 1 33 40 1 SYO H43A H 2.60 0 1 34 40 1 SYO H43B H 2.60 0 1 stop_ save_