data_16528 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structures of octanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase ; _BMRB_accession_number 16528 _BMRB_flat_file_name bmr16528.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 . . 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" 479 "13C chemical shifts" 261 "15N chemical shifts" 82 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' 16527 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SOD' 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 'octanoyl phosphopantetheine' $entity_SXO 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 octanoyl 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 16527 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_SXO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _BMRB_code SXO _PDB_code SXO _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 . ? H2 H2 H . 0 . ? H28 H28 H . 0 . ? H28A H28A H . 0 . ? H2A H2A H . 0 . ? H3 H3 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 . ? H3A H3A 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 . ? HO25 HO25 H . 0 . ? HO26 HO26 H . 0 . ? HO33 HO33 H . 0 . ? N36 N36 N . 0 . ? N41 N41 N . 0 . ? O1 O1 O . 0 . ? O23 O23 O . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 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 P24 O25 ? ? SING O25 HO25 ? ? DOUB O23 P24 ? ? SING P24 O27 ? ? SING P24 O26 ? ? SING O26 HO26 ? ? SING O27 C28 ? ? SING C28 H28A ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING C31 C29 ? ? SING C29 C32 ? ? SING C29 C30 ? ? SING H30 C30 ? ? SING C30 H30B ? ? SING C30 H30A ? ? SING H31 C31 ? ? SING H31A C31 ? ? SING C31 H31B ? ? SING O33 C32 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING HO33 O33 ? ? DOUB O35 C34 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 HN36 ? ? SING H37 C37 ? ? SING C37 H37A ? ? SING C37 C38 ? ? SING C39 C38 ? ? SING C38 H38A ? ? SING C38 H38 ? ? SING N41 C39 ? ? DOUB C39 O40 ? ? SING HN41 N41 ? ? SING C42 N41 ? ? SING C43 C42 ? ? SING H42 C42 ? ? SING C42 H42A ? ? SING S1 C43 ? ? SING H43A C43 ? ? SING C43 H43 ? ? SING C1 S1 ? ? SING C2 C1 ? ? DOUB C1 O1 ? ? SING C3 C2 ? ? SING H2 C2 ? ? SING C2 H2A ? ? SING H3A C3 ? ? SING H3 C3 ? ? SING C3 C4 ? ? SING C5 C4 ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING H5A C5 ? ? SING H5 C5 ? ? SING C5 C6 ? ? SING H6 C6 ? ? SING C6 C7 ? ? SING C6 H6A ? ? SING C8 C7 ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING H8A C8 ? ? SING H8 C8 ? ? SING C8 H8B ? ? 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 'octanoyl phosphopantetheine' 1 SXO 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_SXO 'purified from the natural source' . . . . . 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_SXO 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' 'chemical shift assignment' '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 . . . 1.0 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 4.02 0 1 2 1 1 ALA HB H 1.51 0 1 3 1 1 ALA CA C 52.09 0 1 4 1 1 ALA CB C 19.45 0 1 5 2 2 ALA H H 8.82 0 1 6 2 2 ALA HA H 4.83 0 1 7 2 2 ALA HB H 1.56 0 1 8 2 2 ALA CA C 51.68 0 1 9 2 2 ALA CB C 20.79 0 1 10 2 2 ALA N N 124.96 0 1 11 3 3 THR H H 8.53 0 1 12 3 3 THR HA H 4.43 0 1 13 3 3 THR HB H 4.72 0 1 14 3 3 THR HG1 H 4.94 0 1 15 3 3 THR HG2 H 1.36 0 1 16 3 3 THR CA C 60.58 0 1 17 3 3 THR CB C 71.79 0 1 18 3 3 THR CG2 C 22.16 0 1 19 3 3 THR N N 111.49 0 1 20 4 4 GLN H H 9.23 0 1 21 4 4 GLN HA H 3.7 0 1 22 4 4 GLN HB2 H 2.17 0 2 23 4 4 GLN HB3 H 2.02 0 2 24 4 4 GLN HE21 H 6.83 0 2 25 4 4 GLN HE22 H 7.51 0 2 26 4 4 GLN HG2 H 2.23 0 2 27 4 4 GLN HG3 H 2.17 0 2 28 4 4 GLN CA C 60.77 0 1 29 4 4 GLN CB C 28.82 0 1 30 4 4 GLN CG C 34.36 0 1 31 4 4 GLN N N 119.97 0 1 32 4 4 GLN NE2 N 111.28 0 1 33 5 5 GLU H H 8.86 0 1 34 5 5 GLU HA H 3.93 0 1 35 5 5 GLU HB2 H 2.07 0 2 36 5 5 GLU HB3 H 1.98 0 2 37 5 5 GLU HG2 H 2.48 0 2 38 5 5 GLU HG3 H 2.3 0 2 39 5 5 GLU CA C 60.72 0 1 40 5 5 GLU CB C 29.01 0 1 41 5 5 GLU CG C 37.26 0 1 42 5 5 GLU N N 116.69 0 1 43 6 6 GLU H H 7.69 0 1 44 6 6 GLU HA H 4.13 0 1 45 6 6 GLU HB2 H 2.48 0 2 46 6 6 GLU HB3 H 2.1 0 2 47 6 6 GLU HG2 H 2.42 0 2 48 6 6 GLU HG3 H 2.37 0 2 49 6 6 GLU CA C 59.02 0 1 50 6 6 GLU CB C 30.53 0 1 51 6 6 GLU CG C 37.35 0 1 52 6 6 GLU N N 120.47 0 1 53 7 7 ILE H H 8.4 0 1 54 7 7 ILE HA H 3.89 0 1 55 7 7 ILE HB H 1.79 0 1 56 7 7 ILE HD1 H 0.53 0 1 57 7 7 ILE HG12 H 1.54 0 2 58 7 7 ILE HG13 H 0.26 0 2 59 7 7 ILE HG2 H 0.55 0 1 60 7 7 ILE CA C 64.43 0 1 61 7 7 ILE CB C 37.41 0 1 62 7 7 ILE CD1 C 14.4 0 1 63 7 7 ILE CG1 C 29.12 0 1 64 7 7 ILE CG2 C 19.36 0 1 65 7 7 ILE N N 123.02 0 1 66 8 8 VAL H H 8.38 0 1 67 8 8 VAL HA H 3.38 0 1 68 8 8 VAL HB H 2.01 0 1 69 8 8 VAL HG1 H 0.89 0 2 70 8 8 VAL HG2 H 1.04 0 2 71 8 8 VAL CA C 67.75 0 1 72 8 8 VAL CB C 31.87 0 1 73 8 8 VAL CG1 C 20.96 0 2 74 8 8 VAL CG2 C 24.45 0 2 75 8 8 VAL N N 120.32 0 1 76 9 9 ALA H H 7.72 0 1 77 9 9 ALA HA H 4.22 0 1 78 9 9 ALA HB H 1.51 0 1 79 9 9 ALA CA C 55.01 0 1 80 9 9 ALA CB C 18.34 0 1 81 9 9 ALA N N 119.32 0 1 82 10 10 GLY H H 8.39 0 1 83 10 10 GLY HA2 H 4.05 0 2 84 10 10 GLY HA3 H 3.86 0 2 85 10 10 GLY CA C 47.17 0 1 86 10 10 GLY N N 106.12 0 1 87 11 11 LEU H H 9.23 0 1 88 11 11 LEU HA H 4.24 0 1 89 11 11 LEU HB2 H 2.11 0 2 90 11 11 LEU HB3 H 1.28 0 2 91 11 11 LEU HD1 H 0.84 0 2 92 11 11 LEU HD2 H 0.88 0 2 93 11 11 LEU HG H 1.99 0 1 94 11 11 LEU CA C 58.32 0 1 95 11 11 LEU CB C 42.14 0 1 96 11 11 LEU CD1 C 27.14 0 2 97 11 11 LEU CD2 C 23.39 0 2 98 11 11 LEU CG C 27.13 0 1 99 11 11 LEU N N 122.4 0 1 100 12 12 ALA H H 8.91 0 1 101 12 12 ALA HA H 4.04 0 1 102 12 12 ALA HB H 1.68 0 1 103 12 12 ALA CA C 55.9 0 1 104 12 12 ALA CB C 18.59 0 1 105 12 12 ALA N N 121.05 0 1 106 13 13 GLU H H 7.93 0 1 107 13 13 GLU HA H 3.94 0 1 108 13 13 GLU HB2 H 2.29 0 2 109 13 13 GLU HB3 H 2.22 0 2 110 13 13 GLU HG2 H 2.61 0 2 111 13 13 GLU HG3 H 2.29 0 2 112 13 13 GLU CA C 60.02 0 1 113 13 13 GLU CB C 29.81 0 1 114 13 13 GLU CG C 36.74 0 1 115 13 13 GLU N N 117.79 0 1 116 14 14 ILE H H 8.16 0 1 117 14 14 ILE HA H 3.81 0 1 118 14 14 ILE HB H 2.09 0 1 119 14 14 ILE HD1 H 0.73 0 1 120 14 14 ILE HG12 H 1.98 0 2 121 14 14 ILE HG13 H 1.04 0 2 122 14 14 ILE HG2 H 1.05 0 1 123 14 14 ILE CA C 65.82 0 1 124 14 14 ILE CB C 39.02 0 1 125 14 14 ILE CD1 C 13.36 0 1 126 14 14 ILE CG1 C 29.26 0 1 127 14 14 ILE CG2 C 19.68 0 1 128 14 14 ILE N N 120.57 0 1 129 15 15 VAL H H 8.79 0 1 130 15 15 VAL HA H 3.6 0 1 131 15 15 VAL HB H 2.24 0 1 132 15 15 VAL HG1 H 1 0 2 133 15 15 VAL HG2 H 1.17 0 2 134 15 15 VAL CA C 66.99 0 1 135 15 15 VAL CB C 31.76 0 1 136 15 15 VAL CG1 C 22.95 0 2 137 15 15 VAL CG2 C 23.31 0 2 138 15 15 VAL N N 117.38 0 1 139 16 16 ASN H H 8.69 0 1 140 16 16 ASN HA H 4.67 0 1 141 16 16 ASN HB2 H 3.1 0 2 142 16 16 ASN HB3 H 2.74 0 2 143 16 16 ASN HD21 H 6.85 0 2 144 16 16 ASN HD22 H 8.06 0 2 145 16 16 ASN CA C 58.61 0 1 146 16 16 ASN CB C 41.38 0 1 147 16 16 ASN N N 120.96 0 1 148 16 16 ASN ND2 N 112.75 0 1 149 17 17 GLU H H 8.37 0 1 150 17 17 GLU HA H 3.92 0 1 151 17 17 GLU HB2 H 2.26 0 2 152 17 17 GLU HB3 H 2.13 0 2 153 17 17 GLU HG2 H 2.42 0 2 154 17 17 GLU HG3 H 2.25 0 2 155 17 17 GLU CA C 59.66 0 1 156 17 17 GLU CB C 29.72 0 1 157 17 17 GLU CG C 36.08 0 1 158 17 17 GLU N N 120.85 0 1 159 18 18 ILE H H 8.21 0 1 160 18 18 ILE HA H 3.93 0 1 161 18 18 ILE HB H 1.62 0 1 162 18 18 ILE HD1 H 0.77 0 1 163 18 18 ILE HG12 H 1.64 0 2 164 18 18 ILE HG13 H 1.31 0 2 165 18 18 ILE HG2 H 0.94 0 1 166 18 18 ILE CA C 63.51 0 1 167 18 18 ILE CB C 39.32 0 1 168 18 18 ILE CD1 C 13.74 0 1 169 18 18 ILE CG1 C 29.57 0 1 170 18 18 ILE CG2 C 17.25 0 1 171 18 18 ILE N N 116.36 0 1 172 19 19 ALA H H 8.47 0 1 173 19 19 ALA HA H 4.82 0 1 174 19 19 ALA HB H 1.54 0 1 175 19 19 ALA CA C 51.69 0 1 176 19 19 ALA CB C 21.81 0 1 177 19 19 ALA N N 119.41 0 1 178 20 20 GLY H H 7.81 0 1 179 20 20 GLY HA2 H 4.06 0 2 180 20 20 GLY HA3 H 3.94 0 2 181 20 20 GLY CA C 46.29 0 1 182 20 20 GLY N N 108.02 0 1 183 21 21 ILE H H 6.46 0 1 184 21 21 ILE HA H 4.31 0 1 185 21 21 ILE HB H 1.6 0 1 186 21 21 ILE HD1 H 0.82 0 1 187 21 21 ILE HG12 H 1.3 0 2 188 21 21 ILE HG13 H 1.3 0 2 189 21 21 ILE HG2 H 1 0 1 190 21 21 ILE CA C 57.37 0 1 191 21 21 ILE CB C 39.18 0 1 192 21 21 ILE CD1 C 11.95 0 1 193 21 21 ILE CG1 C 28.06 0 1 194 21 21 ILE CG2 C 17.15 0 1 195 21 21 ILE N N 121.42 0 1 196 22 22 PRO HA H 4.3 0 1 197 22 22 PRO HB2 H 2.34 0 2 198 22 22 PRO HB3 H 1.75 0 2 199 22 22 PRO HD2 H 4.03 0 2 200 22 22 PRO HD3 H 3.69 0 2 201 22 22 PRO HG2 H 2.13 0 2 202 22 22 PRO HG3 H 1.94 0 2 203 22 22 PRO CA C 63.54 0 1 204 22 22 PRO CB C 32.3 0 1 205 22 22 PRO CD C 51.13 0 1 206 22 22 PRO CG C 28.2 0 1 207 23 23 VAL H H 8.51 0 1 208 23 23 VAL HA H 3.61 0 1 209 23 23 VAL HB H 2.03 0 1 210 23 23 VAL HG1 H 0.99 0 2 211 23 23 VAL HG2 H 0.99 0 2 212 23 23 VAL CA C 66.51 0 1 213 23 23 VAL CB C 31.87 0 1 214 23 23 VAL CG1 C 21.15 0 2 215 23 23 VAL CG2 C 21.46 0 2 216 23 23 VAL N N 122 0 1 217 24 24 GLU H H 9.24 0 1 218 24 24 GLU HA H 4.04 0 1 219 24 24 GLU HB2 H 1.99 0 2 220 24 24 GLU HB3 H 1.99 0 2 221 24 24 GLU HG2 H 2.28 0 2 222 24 24 GLU HG3 H 2.28 0 2 223 24 24 GLU CA C 58.37 0 1 224 24 24 GLU CB C 28.68 0 1 225 24 24 GLU CG C 36.05 0 1 226 24 24 GLU N N 117.67 0 1 227 25 25 ASP H H 7.73 0 1 228 25 25 ASP HA H 4.59 0 1 229 25 25 ASP HB2 H 2.68 0 2 230 25 25 ASP HB3 H 2.58 0 2 231 25 25 ASP CA C 54.77 0 1 232 25 25 ASP CB C 40.91 0 1 233 25 25 ASP N N 117.93 0 1 234 26 26 VAL H H 7.48 0 1 235 26 26 VAL HA H 3.53 0 1 236 26 26 VAL HB H 2.33 0 1 237 26 26 VAL HG1 H 0.73 0 2 238 26 26 VAL HG2 H 0.91 0 2 239 26 26 VAL CA C 63.88 0 1 240 26 26 VAL CB C 29.49 0 1 241 26 26 VAL CG1 C 22.04 0 2 242 26 26 VAL CG2 C 21.11 0 2 243 26 26 VAL N N 121.91 0 1 244 27 27 LYS H H 6.36 0 1 245 27 27 LYS HA H 4.63 0 1 246 27 27 LYS HB2 H 2.05 0 2 247 27 27 LYS HB3 H 1.53 0 2 248 27 27 LYS HD2 H 1.73 0 2 249 27 27 LYS HD3 H 1.63 0 2 250 27 27 LYS HE2 H 3.04 0 2 251 27 27 LYS HE3 H 3.04 0 2 252 27 27 LYS HG2 H 1.33 0 2 253 27 27 LYS HG3 H 1.33 0 2 254 27 27 LYS CA C 53.56 0 1 255 27 27 LYS CB C 36.54 0 1 256 27 27 LYS CG C 24.86 0 1 257 27 27 LYS N N 123.07 0 1 258 28 28 LEU H H 8.46 0 1 259 28 28 LEU HA H 3.58 0 1 260 28 28 LEU HB2 H 1.73 0 2 261 28 28 LEU HB3 H 1.46 0 2 262 28 28 LEU HD1 H 0.8 0 2 263 28 28 LEU HD2 H 0.9 0 2 264 28 28 LEU HG H 1.75 0 1 265 28 28 LEU CA C 58.22 0 1 266 28 28 LEU CB C 42.92 0 1 267 28 28 LEU CD1 C 24.36 0 2 268 28 28 LEU CD2 C 25.43 0 2 269 28 28 LEU CG C 27.06 0 1 270 28 28 LEU N N 117.81 0 1 271 29 29 ASP H H 8.39 0 1 272 29 29 ASP HA H 4.48 0 1 273 29 29 ASP HB2 H 2.77 0 2 274 29 29 ASP HB3 H 2.59 0 2 275 29 29 ASP CA C 53.72 0 1 276 29 29 ASP CB C 39.94 0 1 277 29 29 ASP N N 112.51 0 1 278 30 30 LYS H H 7.5 0 1 279 30 30 LYS HA H 4.39 0 1 280 30 30 LYS HB2 H 2.04 0 2 281 30 30 LYS HB3 H 1.37 0 2 282 30 30 LYS HD2 H 1.56 0 2 283 30 30 LYS HD3 H 1.46 0 2 284 30 30 LYS HE2 H 3 0 2 285 30 30 LYS HE3 H 2.94 0 2 286 30 30 LYS HG2 H 1.8 0 2 287 30 30 LYS HG3 H 1.35 0 2 288 30 30 LYS CA C 54.29 0 1 289 30 30 LYS CB C 32.5 0 1 290 30 30 LYS CD C 28.56 0 1 291 30 30 LYS CG C 25.26 0 1 292 30 30 LYS N N 117.33 0 1 293 31 31 SER H H 10.16 0 1 294 31 31 SER HA H 4.92 0 1 295 31 31 SER HB2 H 4.09 0 2 296 31 31 SER HB3 H 3.85 0 2 297 31 31 SER CA C 56.21 0 1 298 31 31 SER CB C 63.37 0 1 299 31 31 SER N N 117.28 0 1 300 32 32 PHE H H 8.19 0 1 301 32 32 PHE HA H 4.08 0 1 302 32 32 PHE HB2 H 3.14 0 2 303 32 32 PHE HB3 H 3.14 0 2 304 32 32 PHE HD1 H 7.18 0 3 305 32 32 PHE HD2 H 7.18 0 3 306 32 32 PHE HE1 H 6.98 0 3 307 32 32 PHE HE2 H 6.98 0 3 308 32 32 PHE HZ H 6.86 0 1 309 32 32 PHE CA C 63.34 0 1 310 32 32 PHE CB C 39.55 0 1 311 32 32 PHE CD1 C 131.71 0 3 312 32 32 PHE CD2 C 131.71 0 3 313 32 32 PHE CE1 C 130.83 0 3 314 32 32 PHE CE2 C 130.83 0 3 315 32 32 PHE CZ C 128.02 0 1 316 32 32 PHE N N 126.6 0 1 317 33 33 THR H H 8.62 0 1 318 33 33 THR HA H 4.52 0 1 319 33 33 THR HB H 4.19 0 1 320 33 33 THR HG2 H 1.26 0 1 321 33 33 THR CA C 63.59 0 1 322 33 33 THR CB C 69.26 0 1 323 33 33 THR CG2 C 22.1 0 1 324 33 33 THR N N 108.04 0 1 325 34 34 ASP H H 7.97 0 1 326 34 34 ASP HA H 4.61 0 1 327 34 34 ASP HB2 H 2.77 0 2 328 34 34 ASP HB3 H 2.43 0 2 329 34 34 ASP CA C 56.81 0 1 330 34 34 ASP CB C 41.32 0 1 331 34 34 ASP N N 118.48 0 1 332 35 35 ASP H H 7.7 0 1 333 35 35 ASP HA H 5.01 0 1 334 35 35 ASP HB2 H 3.03 0 2 335 35 35 ASP HB3 H 2.71 0 2 336 35 35 ASP CA C 55.95 0 1 337 35 35 ASP CB C 43.53 0 1 338 35 35 ASP N N 114.14 0 1 339 36 36 LEU H H 7.46 0 1 340 36 36 LEU HA H 4.37 0 1 341 36 36 LEU HB2 H 2.28 0 2 342 36 36 LEU HB3 H 1.6 0 2 343 36 36 LEU HD1 H 0.58 0 2 344 36 36 LEU HD2 H 0.76 0 2 345 36 36 LEU HG H 1.46 0 1 346 36 36 LEU CA C 54.7 0 1 347 36 36 LEU CB C 41.19 0 1 348 36 36 LEU CD1 C 26.19 0 2 349 36 36 LEU CD2 C 23.07 0 2 350 36 36 LEU CG C 26.97 0 1 351 36 36 LEU N N 115.99 0 1 352 37 37 ASP H H 7.34 0 1 353 37 37 ASP HA H 4.4 0 1 354 37 37 ASP HB2 H 3.08 0 2 355 37 37 ASP HB3 H 2.44 0 2 356 37 37 ASP CA C 54.94 0 1 357 37 37 ASP CB C 39.69 0 1 358 37 37 ASP N N 113.62 0 1 359 38 38 VAL H H 8.02 0 1 360 38 38 VAL HA H 3.95 0 1 361 38 38 VAL HB H 1.87 0 1 362 38 38 VAL HG1 H 0.95 0 2 363 38 38 VAL HG2 H 0.95 0 2 364 38 38 VAL CA C 63.11 0 1 365 38 38 VAL CB C 31.79 0 1 366 38 38 VAL CG1 C 22.48 0 2 367 38 38 VAL CG2 C 22.48 0 2 368 38 38 VAL N N 119.01 0 1 369 39 39 ASP H H 8.25 0 1 370 39 39 ASP HA H 4.67 0 1 371 39 39 ASP HB2 H 3.08 0 2 372 39 39 ASP HB3 H 2.75 0 2 373 39 39 ASP CA C 53.5 0 1 374 39 39 ASP CB C 42.11 0 1 375 39 39 ASP N N 126.58 0 1 376 40 40 SER H H 8.98 0 1 377 40 40 SER HA H 4.15 0 1 378 40 40 SER HB2 H 4.13 0 2 379 40 40 SER HB3 H 4.15 0 2 380 40 40 SER CA C 60.82 0 1 381 40 40 SER CB C 65.92 0 1 382 40 40 SER N N 114.86 0 1 383 41 41 LEU H H 8.12 0 1 384 41 41 LEU HA H 4.3 0 1 385 41 41 LEU HB2 H 1.88 0 2 386 41 41 LEU HB3 H 1.62 0 2 387 41 41 LEU HD1 H 0.9 0 2 388 41 41 LEU HD2 H 0.97 0 2 389 41 41 LEU HG H 1.73 0 1 390 41 41 LEU CA C 57.8 0 1 391 41 41 LEU CB C 41.28 0 1 392 41 41 LEU CD1 C 24 0 2 393 41 41 LEU CD2 C 24.86 0 2 394 41 41 LEU CG C 27.47 0 1 395 41 41 LEU N N 122.44 0 1 396 42 42 SER H H 8.38 0 1 397 42 42 SER HA H 4.3 0 1 398 42 42 SER HB2 H 3.97 0 2 399 42 42 SER HB3 H 3.66 0 2 400 42 42 SER CA C 61.37 0 1 401 42 42 SER CB C 63.05 0 1 402 42 42 SER N N 117.36 0 1 403 43 43 MET H H 8.31 0 1 404 43 43 MET HA H 3.95 0 1 405 43 43 MET HB2 H 2.09 0 2 406 43 43 MET HB3 H 1.92 0 2 407 43 43 MET HE H 1.54 0 1 408 43 43 MET HG2 H 2.35 0 2 409 43 43 MET HG3 H 2.28 0 2 410 43 43 MET CA C 58.22 0 1 411 43 43 MET CB C 31.14 0 1 412 43 43 MET CE C 16.89 0 1 413 43 43 MET CG C 31.43 0 1 414 43 43 MET N N 120.31 0 1 415 44 44 VAL H H 7.29 0 1 416 44 44 VAL HA H 3.59 0 1 417 44 44 VAL HB H 2.2 0 1 418 44 44 VAL HG1 H 0.97 0 2 419 44 44 VAL HG2 H 1.11 0 2 420 44 44 VAL CA C 66.54 0 1 421 44 44 VAL CB C 32.08 0 1 422 44 44 VAL CG1 C 21.29 0 2 423 44 44 VAL CG2 C 22.25 0 2 424 44 44 VAL N N 117.39 0 1 425 45 45 GLU H H 6.99 0 1 426 45 45 GLU HA H 4.06 0 1 427 45 45 GLU HB2 H 2.29 0 2 428 45 45 GLU HB3 H 2.15 0 2 429 45 45 GLU HG2 H 2.44 0 2 430 45 45 GLU HG3 H 2.28 0 2 431 45 45 GLU CA C 58.87 0 1 432 45 45 GLU CB C 29.63 0 1 433 45 45 GLU CG C 36.28 0 1 434 45 45 GLU N N 117.28 0 1 435 46 46 VAL H H 8.05 0 1 436 46 46 VAL HA H 3.42 0 1 437 46 46 VAL HB H 2.27 0 1 438 46 46 VAL HG1 H 0.67 0 2 439 46 46 VAL HG2 H 0.98 0 2 440 46 46 VAL CA C 66.11 0 1 441 46 46 VAL CB C 31.61 0 1 442 46 46 VAL CG1 C 20.84 0 2 443 46 46 VAL CG2 C 23.06 0 2 444 46 46 VAL N N 121.25 0 1 445 47 47 VAL H H 7.93 0 1 446 47 47 VAL HA H 3.3 0 1 447 47 47 VAL HB H 2.21 0 1 448 47 47 VAL HG1 H 0.86 0 2 449 47 47 VAL HG2 H 0.91 0 2 450 47 47 VAL CA C 68.15 0 1 451 47 47 VAL CB C 31.78 0 1 452 47 47 VAL CG1 C 21.98 0 2 453 47 47 VAL CG2 C 24.21 0 2 454 47 47 VAL N N 119.04 0 1 455 48 48 VAL H H 7.81 0 1 456 48 48 VAL HA H 3.93 0 1 457 48 48 VAL HB H 2.06 0 1 458 48 48 VAL HG1 H 0.99 0 2 459 48 48 VAL HG2 H 1.1 0 2 460 48 48 VAL CA C 66.1 0 1 461 48 48 VAL CB C 32.07 0 1 462 48 48 VAL CG1 C 21.24 0 2 463 48 48 VAL CG2 C 22.64 0 2 464 48 48 VAL N N 117.73 0 1 465 49 49 ALA H H 7.91 0 1 466 49 49 ALA HA H 4.23 0 1 467 49 49 ALA HB H 1.52 0 1 468 49 49 ALA CA C 54.83 0 1 469 49 49 ALA CB C 19.37 0 1 470 49 49 ALA N N 120.92 0 1 471 50 50 ALA H H 8.78 0 1 472 50 50 ALA HA H 3.94 0 1 473 50 50 ALA HB H 1.49 0 1 474 50 50 ALA CA C 55.61 0 1 475 50 50 ALA CB C 18.39 0 1 476 50 50 ALA N N 123.01 0 1 477 51 51 GLU H H 8.84 0 1 478 51 51 GLU HA H 4.17 0 1 479 51 51 GLU HB2 H 2.46 0 2 480 51 51 GLU HB3 H 2.1 0 2 481 51 51 GLU HG2 H 2.83 0 2 482 51 51 GLU HG3 H 2.29 0 2 483 51 51 GLU CA C 60.23 0 1 484 51 51 GLU CB C 30.3 0 1 485 51 51 GLU CG C 37.35 0 1 486 51 51 GLU N N 119.23 0 1 487 52 52 GLU H H 7.74 0 1 488 52 52 GLU HA H 4.11 0 1 489 52 52 GLU HB2 H 2.13 0 2 490 52 52 GLU HB3 H 2.04 0 2 491 52 52 GLU HG2 H 2.45 0 2 492 52 52 GLU HG3 H 2.23 0 2 493 52 52 GLU CA C 58.61 0 1 494 52 52 GLU CB C 29.67 0 1 495 52 52 GLU N N 116.44 0 1 496 53 53 ARG H H 8.19 0 1 497 53 53 ARG HA H 3.91 0 1 498 53 53 ARG HB2 H 1.62 0 2 499 53 53 ARG HB3 H 1.08 0 2 500 53 53 ARG HD2 H 2.87 0 2 501 53 53 ARG HD3 H 2.69 0 2 502 53 53 ARG HG2 H 0.84 0 2 503 53 53 ARG HG3 H 0.66 0 2 504 53 53 ARG CA C 58.45 0 1 505 53 53 ARG CB C 30.59 0 1 506 53 53 ARG CD C 43.24 0 1 507 53 53 ARG CG C 27.02 0 1 508 53 53 ARG N N 118.73 0 1 509 54 54 PHE H H 8.13 0 1 510 54 54 PHE HA H 4.84 0 1 511 54 54 PHE HB2 H 3.43 0 2 512 54 54 PHE HB3 H 2.74 0 2 513 54 54 PHE HD1 H 7.46 0 3 514 54 54 PHE HD2 H 7.46 0 3 515 54 54 PHE HE1 H 7.12 0 3 516 54 54 PHE HE2 H 7.12 0 3 517 54 54 PHE HZ H 7.46 0 1 518 54 54 PHE CA C 57.49 0 1 519 54 54 PHE CB C 39.56 0 1 520 54 54 PHE CD1 C 132.11 0 3 521 54 54 PHE CD2 C 132.11 0 3 522 54 54 PHE CE1 C 129.93 0 3 523 54 54 PHE CE2 C 129.93 0 3 524 54 54 PHE CZ C 129.89 0 1 525 54 54 PHE N N 112.6 0 1 526 55 55 ASP H H 7.82 0 1 527 55 55 ASP HA H 4.48 0 1 528 55 55 ASP HB2 H 3.25 0 2 529 55 55 ASP HB3 H 2.54 0 2 530 55 55 ASP CA C 55.13 0 1 531 55 55 ASP CB C 39.6 0 1 532 55 55 ASP N N 120.22 0 1 533 56 56 VAL H H 7.82 0 1 534 56 56 VAL HA H 4.67 0 1 535 56 56 VAL HB H 2 0 1 536 56 56 VAL HG1 H 0.92 0 2 537 56 56 VAL HG2 H 0.96 0 2 538 56 56 VAL CA C 59.39 0 1 539 56 56 VAL CB C 36.26 0 1 540 56 56 VAL CG1 C 20.79 0 2 541 56 56 VAL CG2 C 21.83 0 2 542 56 56 VAL N N 113.06 0 1 543 57 57 LYS H H 8.18 0 1 544 57 57 LYS HA H 4.71 0 1 545 57 57 LYS HB2 H 1.68 0 2 546 57 57 LYS HB3 H 1.68 0 2 547 57 57 LYS HG2 H 1.35 0 2 548 57 57 LYS HG3 H 1.35 0 2 549 57 57 LYS CA C 54.19 0 1 550 57 57 LYS CB C 33.54 0 1 551 57 57 LYS N N 122.36 0 1 552 58 58 ILE H H 9.87 0 1 553 58 58 ILE HA H 4.5 0 1 554 58 58 ILE HB H 1.69 0 1 555 58 58 ILE HD1 H 0.59 0 1 556 58 58 ILE HG12 H 1.54 0 2 557 58 58 ILE HG13 H 0.85 0 2 558 58 58 ILE HG2 H 0.34 0 1 559 58 58 ILE CA C 58.37 0 1 560 58 58 ILE CB C 38.27 0 1 561 58 58 ILE CD1 C 13.33 0 1 562 58 58 ILE CG1 C 26.94 0 1 563 58 58 ILE CG2 C 17.17 0 1 564 58 58 ILE N N 126.69 0 1 565 59 59 PRO HA H 4.4 0 1 566 59 59 PRO HB2 H 2.39 0 2 567 59 59 PRO HB3 H 1.93 0 2 568 59 59 PRO HD2 H 3.82 0 2 569 59 59 PRO HD3 H 3.82 0 2 570 59 59 PRO HG2 H 1.98 0 2 571 59 59 PRO HG3 H 1.93 0 2 572 59 59 PRO CA C 62.77 0 1 573 59 59 PRO CB C 33.11 0 1 574 59 59 PRO CD C 51.32 0 1 575 59 59 PRO CG C 28.27 0 1 576 60 60 ASP H H 8.64 0 1 577 60 60 ASP HA H 4.2 0 1 578 60 60 ASP HB2 H 2.6 0 2 579 60 60 ASP HB3 H 2.6 0 2 580 60 60 ASP CA C 57.79 0 1 581 60 60 ASP CB C 40.72 0 1 582 60 60 ASP N N 122.59 0 1 583 61 61 ASP H H 8.66 0 1 584 61 61 ASP HA H 4.32 0 1 585 61 61 ASP HB2 H 2.64 0 2 586 61 61 ASP HB3 H 2.48 0 2 587 61 61 ASP CA C 56.74 0 1 588 61 61 ASP CB C 40.43 0 1 589 61 61 ASP N N 115.24 0 1 590 62 62 ASP H H 7.48 0 1 591 62 62 ASP HA H 4.65 0 1 592 62 62 ASP HB2 H 2.42 0 2 593 62 62 ASP HB3 H 2.42 0 2 594 62 62 ASP CA C 55.65 0 1 595 62 62 ASP CB C 41.09 0 1 596 62 62 ASP N N 116.85 0 1 597 63 63 VAL H H 7.6 0 1 598 63 63 VAL HA H 3.23 0 1 599 63 63 VAL HB H 1.99 0 1 600 63 63 VAL HG1 H 0.83 0 2 601 63 63 VAL HG2 H 0.89 0 2 602 63 63 VAL CA C 65.96 0 1 603 63 63 VAL CB C 31.92 0 1 604 63 63 VAL CG1 C 21.81 0 2 605 63 63 VAL CG2 C 23.39 0 2 606 63 63 VAL N N 120.07 0 1 607 64 64 LYS H H 7.03 0 1 608 64 64 LYS HA H 4.05 0 1 609 64 64 LYS HB2 H 1.82 0 2 610 64 64 LYS HB3 H 1.76 0 2 611 64 64 LYS HD2 H 1.66 0 2 612 64 64 LYS HD3 H 1.66 0 2 613 64 64 LYS HG2 H 1.39 0 2 614 64 64 LYS HG3 H 1.39 0 2 615 64 64 LYS CA C 58.14 0 1 616 64 64 LYS CB C 32.08 0 1 617 64 64 LYS CG C 24.62 0 1 618 64 64 LYS N N 113.71 0 1 619 65 65 ASN H H 7.27 0 1 620 65 65 ASN HA H 4.88 0 1 621 65 65 ASN HB2 H 3.04 0 2 622 65 65 ASN HB3 H 2.72 0 2 623 65 65 ASN HD21 H 6.99 0 2 624 65 65 ASN HD22 H 7.72 0 2 625 65 65 ASN CB C 39.52 0 1 626 65 65 ASN N N 113.83 0 1 627 65 65 ASN ND2 N 114.27 0 1 628 66 66 LEU H H 7.71 0 1 629 66 66 LEU HA H 4.46 0 1 630 66 66 LEU HB2 H 2.2 0 2 631 66 66 LEU HB3 H 0.92 0 2 632 66 66 LEU HD1 H 0.41 0 2 633 66 66 LEU HD2 H 0.61 0 2 634 66 66 LEU HG H 1.79 0 1 635 66 66 LEU CA C 53.61 0 1 636 66 66 LEU CB C 39.67 0 1 637 66 66 LEU CD1 C 25.75 0 2 638 66 66 LEU CD2 C 22.92 0 2 639 66 66 LEU CG C 25.85 0 1 640 66 66 LEU N N 122.98 0 1 641 67 67 LYS H H 8.21 0 1 642 67 67 LYS HA H 4.48 0 1 643 67 67 LYS HB2 H 2.04 0 2 644 67 67 LYS HB3 H 2.04 0 2 645 67 67 LYS HD2 H 1.76 0 2 646 67 67 LYS HD3 H 1.76 0 2 647 67 67 LYS HE2 H 3.06 0 2 648 67 67 LYS HE3 H 3.06 0 2 649 67 67 LYS HG2 H 1.56 0 2 650 67 67 LYS HG3 H 1.45 0 2 651 67 67 LYS CA C 58.41 0 1 652 67 67 LYS CB C 34.36 0 1 653 67 67 LYS CD C 29.48 0 1 654 67 67 LYS CG C 25.79 0 1 655 67 67 LYS N N 119.47 0 1 656 68 68 THR H H 8.57 0 1 657 68 68 THR HA H 5.25 0 1 658 68 68 THR HB H 4.35 0 1 659 68 68 THR HG1 H 5.38 0 1 660 68 68 THR HG2 H 1.05 0 1 661 68 68 THR CA C 58.56 0 1 662 68 68 THR CB C 73.63 0 1 663 68 68 THR CG2 C 21.85 0 1 664 68 68 THR N N 107.63 0 1 665 69 69 VAL H H 8.15 0 1 666 69 69 VAL HA H 3.4 0 1 667 69 69 VAL HB H 2.28 0 1 668 69 69 VAL HG1 H 0.44 0 2 669 69 69 VAL HG2 H 0.64 0 2 670 69 69 VAL CA C 66.19 0 1 671 69 69 VAL CB C 31.12 0 1 672 69 69 VAL CG1 C 23.14 0 2 673 69 69 VAL CG2 C 20.89 0 2 674 69 69 VAL N N 121.4 0 1 675 70 70 GLY H H 9.42 0 1 676 70 70 GLY HA2 H 4 0 2 677 70 70 GLY HA3 H 3.79 0 2 678 70 70 GLY CA C 48 0 1 679 70 70 GLY N N 111.7 0 1 680 71 71 ASP H H 8.35 0 1 681 71 71 ASP HA H 4.48 0 1 682 71 71 ASP HB2 H 3.12 0 2 683 71 71 ASP HB3 H 2.9 0 2 684 71 71 ASP CA C 57.78 0 1 685 71 71 ASP CB C 41.97 0 1 686 71 71 ASP N N 124.19 0 1 687 72 72 ALA H H 8.21 0 1 688 72 72 ALA HA H 4.1 0 1 689 72 72 ALA HB H 1.6 0 1 690 72 72 ALA CA C 55.58 0 1 691 72 72 ALA CB C 18.67 0 1 692 72 72 ALA N N 121.97 0 1 693 73 73 THR H H 8.64 0 1 694 73 73 THR HA H 3.67 0 1 695 73 73 THR HB H 4.18 0 1 696 73 73 THR HG2 H 1.1 0 1 697 73 73 THR CA C 67.23 0 1 698 73 73 THR CB C 68.28 0 1 699 73 73 THR CG2 C 21.05 0 1 700 73 73 THR N N 115.74 0 1 701 74 74 LYS H H 8.01 0 1 702 74 74 LYS HA H 3.94 0 1 703 74 74 LYS HB2 H 1.97 0 2 704 74 74 LYS HB3 H 1.9 0 2 705 74 74 LYS HD2 H 1.77 0 2 706 74 74 LYS HD3 H 1.66 0 2 707 74 74 LYS HG2 H 1.47 0 2 708 74 74 LYS HG3 H 1.47 0 2 709 74 74 LYS CA C 59.15 0 1 710 74 74 LYS CB C 32.25 0 1 711 74 74 LYS CG C 25.49 0 1 712 74 74 LYS N N 120.91 0 1 713 75 75 TYR H H 7.94 0 1 714 75 75 TYR HA H 4.22 0 1 715 75 75 TYR HB2 H 3.15 0 2 716 75 75 TYR HB3 H 3.09 0 2 717 75 75 TYR HD1 H 6.82 0 3 718 75 75 TYR HD2 H 6.82 0 3 719 75 75 TYR HE1 H 6.53 0 3 720 75 75 TYR HE2 H 6.53 0 3 721 75 75 TYR CA C 63.18 0 1 722 75 75 TYR CB C 39.46 0 1 723 75 75 TYR CD1 C 132.67 0 3 724 75 75 TYR CD2 C 132.67 0 3 725 75 75 TYR CE1 C 117.96 0 3 726 75 75 TYR CE2 C 117.96 0 3 727 75 75 TYR N N 118.3 0 1 728 76 76 ILE H H 8.51 0 1 729 76 76 ILE HA H 3.48 0 1 730 76 76 ILE HB H 1.78 0 1 731 76 76 ILE HD1 H 0.59 0 1 732 76 76 ILE HG12 H 1.96 0 2 733 76 76 ILE HG13 H 0.93 0 2 734 76 76 ILE HG2 H 0.52 0 1 735 76 76 ILE CA C 67.02 0 1 736 76 76 ILE CB C 37.85 0 1 737 76 76 ILE CD1 C 13.48 0 1 738 76 76 ILE CG1 C 29.73 0 1 739 76 76 ILE CG2 C 17.19 0 1 740 76 76 ILE N N 121.3 0 1 741 77 77 LEU H H 8.49 0 1 742 77 77 LEU HA H 3.89 0 1 743 77 77 LEU HB2 H 1.77 0 2 744 77 77 LEU HB3 H 1.64 0 2 745 77 77 LEU HD1 H 0.81 0 2 746 77 77 LEU HD2 H 0.81 0 2 747 77 77 LEU HG H 1.62 0 1 748 77 77 LEU CA C 58.42 0 1 749 77 77 LEU CB C 42.27 0 1 750 77 77 LEU CD1 C 25.2 0 2 751 77 77 LEU CD2 C 25.2 0 2 752 77 77 LEU CG C 26.67 0 1 753 77 77 LEU N N 121.05 0 1 754 78 78 ASP H H 8.26 0 1 755 78 78 ASP HA H 4.37 0 1 756 78 78 ASP HB2 H 2.53 0 2 757 78 78 ASP HB3 H 2.21 0 2 758 78 78 ASP CA C 55.87 0 1 759 78 78 ASP CB C 40.73 0 1 760 78 78 ASP N N 115.9 0 1 761 79 79 HIS H H 7.71 0 1 762 79 79 HIS HA H 4.62 0 1 763 79 79 HIS HB2 H 3.58 0 2 764 79 79 HIS HB3 H 2.51 0 2 765 79 79 HIS HD2 H 7 0 1 766 79 79 HIS CA C 57.22 0 1 767 79 79 HIS CB C 29.23 0 1 768 79 79 HIS CD2 C 119.89 0 1 769 79 79 HIS N N 114.37 0 1 770 80 80 GLN H H 7.88 0 1 771 80 80 GLN HA H 4.41 0 1 772 80 80 GLN HB2 H 2.33 0 2 773 80 80 GLN HB3 H 2.13 0 2 774 80 80 GLN HE21 H 7.64 0 2 775 80 80 GLN HE22 H 7.74 0 2 776 80 80 GLN HG2 H 2.7 0 2 777 80 80 GLN HG3 H 2.57 0 2 778 80 80 GLN CA C 56.27 0 1 779 80 80 GLN CB C 29.18 0 1 780 80 80 GLN CG C 33.37 0 1 781 80 80 GLN N N 120.37 0 1 782 80 80 GLN NE2 N 112.12 0 1 783 81 81 ALA H H 8.29 0 1 784 81 81 ALA HA H 4.17 0 1 785 81 81 ALA HB H 1.42 0 1 786 81 81 ALA CA C 54.31 0 1 787 81 81 ALA CB C 20.03 0 1 788 81 81 ALA N N 130.23 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 'octanoyl 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 SXO H2A H 2.46 0 1 2 40 1 SXO H2B H 2.46 0 1 3 40 1 SXO H3A H 1.22 0 1 4 40 1 SXO H3B H 1.22 0 1 5 40 1 SXO H4A H 0.75 0 1 6 40 1 SXO H4B H 0.75 0 1 7 40 1 SXO H5A H 0.66 0 1 8 40 1 SXO H5B H 0.66 0 1 9 40 1 SXO H6A H 0.66 0 1 10 40 1 SXO H6B H 0.66 0 1 11 40 1 SXO H7A H 0.91 0 1 12 40 1 SXO H7B H 0.91 0 1 13 40 1 SXO H8A H 0.61 0 1 14 40 1 SXO H8B H 0.61 0 1 15 40 1 SXO H8C H 0.61 0 1 16 40 1 SXO H28A H 3.72 0 2 17 40 1 SXO H28B H 3.39 0 2 18 40 1 SXO H30A H 0.86 0 2 19 40 1 SXO H30B H 0.86 0 2 20 40 1 SXO H30C H 0.86 0 2 21 40 1 SXO H31A H 0.88 0 2 22 40 1 SXO H31B H 0.88 0 2 23 40 1 SXO H31C H 0.88 0 2 24 40 1 SXO H32A H 4.01 0 1 25 40 1 SXO H36A H 8.03 0 1 26 40 1 SXO H37A H 3.41 0 1 27 40 1 SXO H37B H 3.54 0 1 28 40 1 SXO H38A H 2.45 0 1 29 40 1 SXO H38B H 2.45 0 1 30 40 1 SXO H41A H 8.18 0 1 31 40 1 SXO H42A H 3.17 0 1 32 40 1 SXO H42B H 3.21 0 1 33 40 1 SXO H43A H 2.83 0 1 34 40 1 SXO H43B H 2.83 0 1 stop_ save_