data_16526 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structures of 3-hydroxyoctanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase ; _BMRB_accession_number 16526 _BMRB_flat_file_name bmr16526.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 Kanari Amelia J. . 4 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" 480 "13C chemical shifts" 248 "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 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SXH' 16525 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SYO' 16527 'NMR solution structures of 3-hydroxyoctanoyl-ACP with SOD' 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 '3-hydroxyoctanoyl phosphopantetheine' $entity_SHO 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-hydroxyoctanoyl 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 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_SHO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '5-HYDROXYLAEVULINIC ACID' _BMRB_code SHO _PDB_code SHO _Molecular_mass 118.131 _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 C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HAC1 HAC1 H . 0 . ? HAC2 HAC2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HDC1 HDC1 H . 0 . ? HDC2 HDC2 H . 0 . ? HE1 HE1 H . 0 . ? HGC1 HGC1 H . 0 . ? HGC2 HGC2 H . 0 . ? O O O . 0 . ? OE1 OE1 O . 0 . ? OXT OXT 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 CA CB ? ? SING CA C ? ? SING CA HAC1 ? ? SING CA HAC2 ? ? SING CB CG ? ? SING CB HBC1 ? ? SING CB HBC2 ? ? SING CG CD ? ? SING CG HGC1 ? ? SING CG HGC2 ? ? SING CD OE1 ? ? SING CD HDC1 ? ? SING CD HDC2 ? ? SING C O ? ? DOUB C OXT ? ? SING O H ? ? SING OE1 HE1 ? ? 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-hydroxyoctanoyl phosphopantetheine' 1 SHO 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_SHO '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' 10 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' $entity_SHO 1 mM 'natural abundance' $ACP 1 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.5 mM 'natural abundance' $entity_SHO 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 cryo save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details cryo 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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_F2_13C_Filtered_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F2 13C Filtered NOESY' _Sample_label $sample_2 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' 10 . mM stop_ save_ save_sample_conditions_2 _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' 10 . 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 1H-15N NOESY' '3D 1H-13C NOESY' '2D F2 13C Filtered NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1.50 0 1 3 1 1 ALA CA C 52.21 0 1 4 1 1 ALA CB C 19.59 0 1 5 2 2 ALA H H 8.85 0 1 6 2 2 ALA HA H 4.82 0 1 7 2 2 ALA HB H 1.54 0 1 8 2 2 ALA CB C 20.81 0 1 9 2 2 ALA N N 125.01 0 1 10 3 3 THR H H 8.55 0 1 11 3 3 THR HA H 4.42 0 1 12 3 3 THR HB H 4.71 0 1 13 3 3 THR HG2 H 1.34 0 1 14 3 3 THR CA C 60.47 0 1 15 3 3 THR CB C 71.67 0 1 16 3 3 THR CG2 C 22.23 0 1 17 3 3 THR N N 111.46 0 1 18 4 4 GLN H H 9.24 0 1 19 4 4 GLN HA H 3.68 0 1 20 4 4 GLN HB2 H 2.16 0 2 21 4 4 GLN HB3 H 2.02 0 2 22 4 4 GLN HE21 H 6.83 0 2 23 4 4 GLN HE22 H 7.52 0 2 24 4 4 GLN HG2 H 2.20 0 2 25 4 4 GLN HG3 H 2.15 0 2 26 4 4 GLN CA C 60.81 0 1 27 4 4 GLN CB C 28.88 0 1 28 4 4 GLN CG C 34.29 0 1 29 4 4 GLN N N 120.00 0 1 30 4 4 GLN NE2 N 111.35 0 1 31 5 5 GLU H H 8.86 0 1 32 5 5 GLU HA H 3.92 0 1 33 5 5 GLU HB2 H 2.06 0 2 34 5 5 GLU HB3 H 1.96 0 2 35 5 5 GLU HG2 H 2.48 0 2 36 5 5 GLU HG3 H 2.30 0 2 37 5 5 GLU CA C 60.86 0 1 38 5 5 GLU CB C 29.14 0 1 39 5 5 GLU CG C 37.58 0 1 40 5 5 GLU N N 116.52 0 1 41 6 6 GLU H H 7.69 0 1 42 6 6 GLU HA H 4.12 0 1 43 6 6 GLU HB2 H 2.47 0 2 44 6 6 GLU HB3 H 2.09 0 2 45 6 6 GLU HG2 H 2.36 0 2 46 6 6 GLU HG3 H 2.36 0 2 47 6 6 GLU CA C 59.00 0 1 48 6 6 GLU CB C 30.62 0 1 49 6 6 GLU CG C 37.56 0 1 50 6 6 GLU N N 120.50 0 1 51 7 7 ILE H H 8.38 0 1 52 7 7 ILE HA H 3.88 0 1 53 7 7 ILE HB H 1.76 0 1 54 7 7 ILE HD1 H 0.51 0 1 55 7 7 ILE HG12 H 1.51 0 2 56 7 7 ILE HG13 H 0.19 0 2 57 7 7 ILE HG2 H 0.53 0 1 58 7 7 ILE CA C 64.37 0 1 59 7 7 ILE CB C 37.59 0 1 60 7 7 ILE CD1 C 14.33 0 1 61 7 7 ILE CG1 C 29.09 0 1 62 7 7 ILE CG2 C 19.09 0 1 63 7 7 ILE N N 123.13 0 1 64 8 8 VAL H H 8.37 0 1 65 8 8 VAL HA H 3.37 0 1 66 8 8 VAL HB H 2.00 0 1 67 8 8 VAL HG1 H 0.88 0 2 68 8 8 VAL HG2 H 1.03 0 2 69 8 8 VAL CA C 67.73 0 1 70 8 8 VAL CB C 31.73 0 1 71 8 8 VAL CG1 C 21.16 0 2 72 8 8 VAL CG2 C 24.28 0 2 73 8 8 VAL N N 120.26 0 1 74 9 9 ALA H H 7.72 0 1 75 9 9 ALA HA H 4.21 0 1 76 9 9 ALA HB H 1.50 0 1 77 9 9 ALA CA C 55.19 0 1 78 9 9 ALA CB C 18.37 0 1 79 9 9 ALA N N 119.31 0 1 80 10 10 GLY H H 8.39 0 1 81 10 10 GLY HA2 H 4.05 0 2 82 10 10 GLY HA3 H 3.86 0 2 83 10 10 GLY CA C 47.30 0 1 84 10 10 GLY N N 106.12 0 1 85 11 11 LEU H H 9.23 0 1 86 11 11 LEU HA H 4.23 0 1 87 11 11 LEU HB2 H 2.10 0 2 88 11 11 LEU HB3 H 1.26 0 2 89 11 11 LEU HD1 H 0.83 0 2 90 11 11 LEU HD2 H 0.85 0 2 91 11 11 LEU HG H 1.97 0 1 92 11 11 LEU CA C 58.34 0 1 93 11 11 LEU CB C 42.25 0 1 94 11 11 LEU CD1 C 27.28 0 2 95 11 11 LEU CD2 C 23.43 0 2 96 11 11 LEU CG C 27.14 0 1 97 11 11 LEU N N 122.37 0 1 98 12 12 ALA H H 8.90 0 1 99 12 12 ALA HA H 4.04 0 1 100 12 12 ALA HB H 1.66 0 1 101 12 12 ALA CA C 56.04 0 1 102 12 12 ALA CB C 18.82 0 1 103 12 12 ALA N N 121.05 0 1 104 13 13 GLU H H 7.94 0 1 105 13 13 GLU HA H 3.93 0 1 106 13 13 GLU HB2 H 2.28 0 2 107 13 13 GLU HB3 H 2.21 0 2 108 13 13 GLU HG2 H 2.60 0 2 109 13 13 GLU HG3 H 2.29 0 2 110 13 13 GLU CA C 60.10 0 1 111 13 13 GLU CB C 29.89 0 1 112 13 13 GLU CG C 36.69 0 1 113 13 13 GLU N N 117.85 0 1 114 14 14 ILE H H 8.19 0 1 115 14 14 ILE HA H 3.80 0 1 116 14 14 ILE HB H 2.08 0 1 117 14 14 ILE HD1 H 0.71 0 1 118 14 14 ILE HG12 H 1.96 0 2 119 14 14 ILE HG13 H 1.03 0 2 120 14 14 ILE HG2 H 1.04 0 1 121 14 14 ILE CA C 65.66 0 1 122 14 14 ILE CB C 39.05 0 1 123 14 14 ILE CD1 C 13.44 0 1 124 14 14 ILE CG1 C 29.25 0 1 125 14 14 ILE CG2 C 19.80 0 1 126 14 14 ILE N N 120.60 0 1 127 15 15 VAL H H 8.79 0 1 128 15 15 VAL HA H 3.58 0 1 129 15 15 VAL HB H 2.23 0 1 130 15 15 VAL HG1 H 0.98 0 2 131 15 15 VAL HG2 H 1.16 0 2 132 15 15 VAL CA C 67.13 0 1 133 15 15 VAL CB C 31.73 0 1 134 15 15 VAL CG1 C 23.10 0 2 135 15 15 VAL CG2 C 23.43 0 2 136 15 15 VAL N N 117.54 0 1 137 16 16 ASN H H 8.67 0 1 138 16 16 ASN HA H 4.65 0 1 139 16 16 ASN HB2 H 3.09 0 2 140 16 16 ASN HB3 H 2.73 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 58.78 0 1 144 16 16 ASN CB C 41.59 0 1 145 16 16 ASN N N 120.96 0 1 146 16 16 ASN ND2 N 112.78 0 1 147 17 17 GLU H H 8.40 0 1 148 17 17 GLU HA H 3.91 0 1 149 17 17 GLU HB2 H 2.25 0 2 150 17 17 GLU HB3 H 2.11 0 2 151 17 17 GLU HG2 H 2.43 0 2 152 17 17 GLU HG3 H 2.25 0 2 153 17 17 GLU CA C 59.73 0 1 154 17 17 GLU CB C 29.83 0 1 155 17 17 GLU CG C 36.16 0 1 156 17 17 GLU N N 120.92 0 1 157 18 18 ILE H H 8.21 0 1 158 18 18 ILE HA H 3.92 0 1 159 18 18 ILE HB H 1.60 0 1 160 18 18 ILE HD1 H 0.76 0 1 161 18 18 ILE HG12 H 1.63 0 2 162 18 18 ILE HG13 H 1.29 0 2 163 18 18 ILE HG2 H 0.94 0 1 164 18 18 ILE CA C 63.68 0 1 165 18 18 ILE CB C 39.37 0 1 166 18 18 ILE CD1 C 13.98 0 1 167 18 18 ILE CG1 C 29.57 0 1 168 18 18 ILE CG2 C 17.45 0 1 169 18 18 ILE N N 116.53 0 1 170 19 19 ALA H H 8.46 0 1 171 19 19 ALA HA H 4.81 0 1 172 19 19 ALA HB H 1.53 0 1 173 19 19 ALA CB C 21.79 0 1 174 19 19 ALA N N 119.38 0 1 175 20 20 GLY H H 7.83 0 1 176 20 20 GLY HA2 H 4.05 0 2 177 20 20 GLY HA3 H 3.93 0 2 178 20 20 GLY CA C 46.41 0 1 179 20 20 GLY N N 108.04 0 1 180 21 21 ILE H H 6.45 0 1 181 21 21 ILE HA H 4.30 0 1 182 21 21 ILE HB H 1.59 0 1 183 21 21 ILE HD1 H 0.82 0 1 184 21 21 ILE HG12 H 1.29 0 2 185 21 21 ILE HG13 H 1.29 0 2 186 21 21 ILE HG2 H 0.99 0 1 187 21 21 ILE CA C 57.53 0 1 188 21 21 ILE CB C 39.25 0 1 189 21 21 ILE CD1 C 11.84 0 1 190 21 21 ILE CG1 C 28.03 0 1 191 21 21 ILE CG2 C 17.22 0 1 192 21 21 ILE N N 121.41 0 1 193 22 22 PRO HA H 4.29 0 1 194 22 22 PRO HB2 H 2.33 0 2 195 22 22 PRO HB3 H 1.73 0 2 196 22 22 PRO HD2 H 4.03 0 2 197 22 22 PRO HD3 H 3.68 0 2 198 22 22 PRO HG2 H 2.11 0 2 199 22 22 PRO HG3 H 1.92 0 2 200 22 22 PRO CA C 63.68 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 28.43 0 1 204 23 23 VAL H H 8.52 0 1 205 23 23 VAL HA H 3.59 0 1 206 23 23 VAL HB H 2.02 0 1 207 23 23 VAL HG1 H 0.95 0 2 208 23 23 VAL HG2 H 0.97 0 2 209 23 23 VAL CA C 66.55 0 1 210 23 23 VAL CB C 32.05 0 1 211 23 23 VAL CG1 C 21.43 0 2 212 23 23 VAL CG2 C 21.16 0 2 213 23 23 VAL N N 122.09 0 1 214 24 24 GLU H H 9.22 0 1 215 24 24 GLU HA H 4.03 0 1 216 24 24 GLU HB2 H 1.98 0 2 217 24 24 GLU HB3 H 1.98 0 2 218 24 24 GLU HG2 H 2.26 0 2 219 24 24 GLU HG3 H 2.26 0 2 220 24 24 GLU CA C 58.49 0 1 221 24 24 GLU CB C 28.84 0 1 222 24 24 GLU CG C 36.12 0 1 223 24 24 GLU N N 117.54 0 1 224 25 25 ASP H H 7.73 0 1 225 25 25 ASP HA H 4.58 0 1 226 25 25 ASP HB2 H 2.67 0 2 227 25 25 ASP HB3 H 2.58 0 2 228 25 25 ASP CA C 54.96 0 1 229 25 25 ASP CB C 41.02 0 1 230 25 25 ASP N N 117.90 0 1 231 26 26 VAL H H 7.48 0 1 232 26 26 VAL HA H 3.52 0 1 233 26 26 VAL HB H 2.32 0 1 234 26 26 VAL HG1 H 0.72 0 2 235 26 26 VAL HG2 H 0.90 0 2 236 26 26 VAL CA C 63.95 0 1 237 26 26 VAL CB C 29.65 0 1 238 26 26 VAL CG1 C 22.08 0 2 239 26 26 VAL CG2 C 21.37 0 2 240 26 26 VAL N N 122.01 0 1 241 27 27 LYS H H 6.35 0 1 242 27 27 LYS HA H 4.61 0 1 243 27 27 LYS HB2 H 2.04 0 2 244 27 27 LYS HB3 H 1.51 0 2 245 27 27 LYS HD2 H 1.71 0 2 246 27 27 LYS HD3 H 1.61 0 2 247 27 27 LYS HE2 H 3.01 0 2 248 27 27 LYS HE3 H 3.01 0 2 249 27 27 LYS HG2 H 1.32 0 2 250 27 27 LYS HG3 H 1.32 0 2 251 27 27 LYS CA C 53.83 0 1 252 27 27 LYS CB C 36.61 0 1 253 27 27 LYS CD C 29.25 0 1 254 27 27 LYS CG C 25.13 0 1 255 27 27 LYS N N 123.07 0 1 256 28 28 LEU H H 8.44 0 1 257 28 28 LEU HA H 3.56 0 1 258 28 28 LEU HB2 H 1.70 0 2 259 28 28 LEU HB3 H 1.45 0 2 260 28 28 LEU HD1 H 0.79 0 2 261 28 28 LEU HD2 H 0.89 0 2 262 28 28 LEU HG H 1.74 0 1 263 28 28 LEU CA C 58.20 0 1 264 28 28 LEU CB C 43.12 0 1 265 28 28 LEU CD1 C 24.24 0 2 266 28 28 LEU CD2 C 25.64 0 2 267 28 28 LEU CG C 27.26 0 1 268 28 28 LEU N N 117.79 0 1 269 29 29 ASP H H 8.38 0 1 270 29 29 ASP HA H 4.47 0 1 271 29 29 ASP HB2 H 2.75 0 2 272 29 29 ASP HB3 H 2.58 0 2 273 29 29 ASP CA C 53.84 0 1 274 29 29 ASP CB C 40.08 0 1 275 29 29 ASP N N 112.33 0 1 276 30 30 LYS H H 7.50 0 1 277 30 30 LYS HA H 4.39 0 1 278 30 30 LYS HB2 H 2.03 0 2 279 30 30 LYS HB3 H 1.34 0 2 280 30 30 LYS HD2 H 1.54 0 2 281 30 30 LYS HD3 H 1.45 0 2 282 30 30 LYS CA C 54.23 0 1 283 30 30 LYS CB C 32.67 0 1 284 30 30 LYS CD C 28.64 0 1 285 30 30 LYS N N 117.36 0 1 286 31 31 SER H H 10.18 0 1 287 31 31 SER HA H 4.90 0 1 288 31 31 SER HB2 H 4.06 0 2 289 31 31 SER HB3 H 3.84 0 2 290 31 31 SER CB C 63.42 0 1 291 31 31 SER N N 117.31 0 1 292 32 32 PHE H H 8.12 0 1 293 32 32 PHE HA H 4.07 0 1 294 32 32 PHE HB2 H 3.24 0 2 295 32 32 PHE HB3 H 3.16 0 2 296 32 32 PHE HD1 H 7.16 0 3 297 32 32 PHE HD2 H 7.16 0 3 298 32 32 PHE HE1 H 6.97 0 3 299 32 32 PHE HE2 H 6.97 0 3 300 32 32 PHE HZ H 6.85 0 1 301 32 32 PHE CA C 63.27 0 1 302 32 32 PHE CB C 39.46 0 1 303 32 32 PHE N N 126.71 0 1 304 33 33 THR H H 8.56 0 1 305 33 33 THR HA H 4.45 0 1 306 33 33 THR HB H 4.13 0 1 307 33 33 THR HG2 H 1.26 0 1 308 33 33 THR CA C 64.08 0 1 309 33 33 THR CB C 69.35 0 1 310 33 33 THR CG2 C 22.21 0 1 311 33 33 THR N N 108.58 0 1 312 34 34 ASP H H 7.97 0 1 313 34 34 ASP HA H 4.57 0 1 314 34 34 ASP HB2 H 2.75 0 2 315 34 34 ASP HB3 H 2.42 0 2 316 34 34 ASP CA C 56.89 0 1 317 34 34 ASP CB C 41.42 0 1 318 34 34 ASP N N 118.31 0 1 319 35 35 ASP H H 7.68 0 1 320 35 35 ASP HA H 4.37 0 1 321 35 35 ASP HB2 H 3.02 0 2 322 35 35 ASP HB3 H 2.71 0 2 323 35 35 ASP CA C 56.00 0 1 324 35 35 ASP CB C 43.73 0 1 325 35 35 ASP N N 113.94 0 1 326 36 36 LEU H H 7.49 0 1 327 36 36 LEU HA H 4.35 0 1 328 36 36 LEU HB2 H 2.30 0 2 329 36 36 LEU HB3 H 1.57 0 2 330 36 36 LEU HD1 H 0.60 0 2 331 36 36 LEU HD2 H 0.76 0 2 332 36 36 LEU HG H 1.45 0 1 333 36 36 LEU CA C 54.80 0 1 334 36 36 LEU CB C 41.48 0 1 335 36 36 LEU CD1 C 26.22 0 2 336 36 36 LEU CD2 C 22.78 0 2 337 36 36 LEU CG C 26.92 0 1 338 36 36 LEU N N 115.87 0 1 339 37 37 ASP H H 7.30 0 1 340 37 37 ASP HA H 4.42 0 1 341 37 37 ASP HB2 H 3.08 0 2 342 37 37 ASP HB3 H 2.41 0 2 343 37 37 ASP CA C 55.10 0 1 344 37 37 ASP CB C 39.75 0 1 345 37 37 ASP N N 113.80 0 1 346 38 38 VAL H H 8.04 0 1 347 38 38 VAL HA H 3.97 0 1 348 38 38 VAL HB H 1.87 0 1 349 38 38 VAL HG1 H 0.92 0 2 350 38 38 VAL HG2 H 0.92 0 2 351 38 38 VAL CA C 62.99 0 1 352 38 38 VAL CB C 31.42 0 1 353 38 38 VAL CG1 C 22.46 0 2 354 38 38 VAL CG2 C 22.46 0 2 355 38 38 VAL N N 119.09 0 1 356 39 39 ASP H H 8.28 0 1 357 39 39 ASP HA H 4.63 0 1 358 39 39 ASP HB2 H 3.07 0 2 359 39 39 ASP HB3 H 2.75 0 2 360 39 39 ASP CA C 53.76 0 1 361 39 39 ASP CB C 42.21 0 1 362 39 39 ASP N N 126.62 0 1 363 40 40 SER H H 8.97 0 1 364 40 40 SER HA H 4.11 0 1 365 40 40 SER HB2 H 4.09 0 2 366 40 40 SER HB3 H 4.14 0 2 367 40 40 SER CA C 60.81 0 1 368 40 40 SER CB C 65.96 0 1 369 40 40 SER N N 114.87 0 1 370 41 41 LEU H H 8.05 0 1 371 41 41 LEU HA H 4.28 0 1 372 41 41 LEU HB2 H 1.87 0 2 373 41 41 LEU HB3 H 1.61 0 2 374 41 41 LEU HD1 H 0.89 0 2 375 41 41 LEU HD2 H 0.95 0 2 376 41 41 LEU HG H 1.71 0 1 377 41 41 LEU CA C 58.07 0 1 378 41 41 LEU CB C 41.40 0 1 379 41 41 LEU CD1 C 24.02 0 2 380 41 41 LEU CD2 C 25.13 0 2 381 41 41 LEU CG C 27.43 0 1 382 41 41 LEU N N 122.92 0 1 383 42 42 SER H H 8.39 0 1 384 42 42 SER HA H 4.27 0 1 385 42 42 SER HB2 H 3.96 0 2 386 42 42 SER HB3 H 3.60 0 2 387 42 42 SER CA C 61.82 0 1 388 42 42 SER CB C 62.86 0 1 389 42 42 SER N N 117.88 0 1 390 43 43 MET H H 8.32 0 1 391 43 43 MET HA H 4.10 0 1 392 43 43 MET HB2 H 2.07 0 2 393 43 43 MET HB3 H 1.92 0 2 394 43 43 MET HE H 1.38 0 1 395 43 43 MET HG2 H 2.37 0 2 396 43 43 MET HG3 H 2.37 0 2 397 43 43 MET CA C 57.08 0 1 398 43 43 MET CB C 30.77 0 1 399 43 43 MET CE C 16.47 0 1 400 43 43 MET CG C 31.73 0 1 401 43 43 MET N N 119.89 0 1 402 44 44 VAL H H 7.33 0 1 403 44 44 VAL HA H 3.57 0 1 404 44 44 VAL HB H 2.22 0 1 405 44 44 VAL HG1 H 0.95 0 2 406 44 44 VAL HG2 H 1.11 0 2 407 44 44 VAL CA C 66.79 0 1 408 44 44 VAL CB C 31.99 0 1 409 44 44 VAL CG1 C 21.28 0 2 410 44 44 VAL CG2 C 22.74 0 2 411 44 44 VAL N N 118.32 0 1 412 45 45 GLU H H 6.99 0 1 413 45 45 GLU HA H 4.05 0 1 414 45 45 GLU HB2 H 2.29 0 2 415 45 45 GLU HB3 H 2.14 0 2 416 45 45 GLU HG2 H 2.45 0 2 417 45 45 GLU HG3 H 2.27 0 2 418 45 45 GLU CA C 59.00 0 1 419 45 45 GLU CB C 29.55 0 1 420 45 45 GLU CG C 36.36 0 1 421 45 45 GLU N N 117.26 0 1 422 46 46 VAL H H 8.05 0 1 423 46 46 VAL HA H 3.41 0 1 424 46 46 VAL HB H 2.30 0 1 425 46 46 VAL HG1 H 0.63 0 2 426 46 46 VAL HG2 H 0.97 0 2 427 46 46 VAL CA C 66.20 0 1 428 46 46 VAL CB C 31.42 0 1 429 46 46 VAL CG1 C 20.52 0 2 430 46 46 VAL CG2 C 23.05 0 2 431 46 46 VAL N N 121.49 0 1 432 47 47 VAL H H 7.94 0 1 433 47 47 VAL HA H 3.27 0 1 434 47 47 VAL HB H 2.21 0 1 435 47 47 VAL HG1 H 0.85 0 2 436 47 47 VAL HG2 H 0.89 0 2 437 47 47 VAL CA C 68.06 0 1 438 47 47 VAL CB C 31.73 0 1 439 47 47 VAL CG1 C 21.77 0 2 440 47 47 VAL CG2 C 24.15 0 2 441 47 47 VAL N N 119.06 0 1 442 48 48 VAL H H 7.79 0 1 443 48 48 VAL HA H 3.91 0 1 444 48 48 VAL HB H 2.05 0 1 445 48 48 VAL HG1 H 0.97 0 2 446 48 48 VAL HG2 H 1.09 0 2 447 48 48 VAL CA C 66.33 0 1 448 48 48 VAL CB C 32.20 0 1 449 48 48 VAL CG1 C 21.42 0 2 450 48 48 VAL CG2 C 22.77 0 2 451 48 48 VAL N N 117.91 0 1 452 49 49 ALA H H 7.92 0 1 453 49 49 ALA HA H 4.23 0 1 454 49 49 ALA HB H 1.51 0 1 455 49 49 ALA CA C 55.00 0 1 456 49 49 ALA CB C 19.30 0 1 457 49 49 ALA N N 120.94 0 1 458 50 50 ALA H H 8.82 0 1 459 50 50 ALA HA H 3.93 0 1 460 50 50 ALA HB H 1.46 0 1 461 50 50 ALA CA C 55.61 0 1 462 50 50 ALA CB C 17.81 0 1 463 50 50 ALA N N 123.10 0 1 464 51 51 GLU H H 8.81 0 1 465 51 51 GLU HA H 4.19 0 1 466 51 51 GLU HB2 H 2.46 0 2 467 51 51 GLU HB3 H 2.10 0 2 468 51 51 GLU HG2 H 2.81 0 2 469 51 51 GLU HG3 H 2.28 0 2 470 51 51 GLU CA C 60.16 0 1 471 51 51 GLU CB C 30.60 0 1 472 51 51 GLU CG C 37.63 0 1 473 51 51 GLU N N 118.93 0 1 474 52 52 GLU H H 7.75 0 1 475 52 52 GLU HA H 4.11 0 1 476 52 52 GLU HB2 H 2.11 0 2 477 52 52 GLU HB3 H 2.02 0 2 478 52 52 GLU HG2 H 2.43 0 2 479 52 52 GLU HG3 H 2.24 0 2 480 52 52 GLU CA C 58.75 0 1 481 52 52 GLU CB C 30.06 0 1 482 52 52 GLU CG C 36.38 0 1 483 52 52 GLU N N 116.53 0 1 484 53 53 ARG H H 8.22 0 1 485 53 53 ARG HA H 3.90 0 1 486 53 53 ARG HB2 H 1.60 0 2 487 53 53 ARG HB3 H 1.06 0 2 488 53 53 ARG HD2 H 2.86 0 2 489 53 53 ARG HD3 H 2.69 0 2 490 53 53 ARG HG2 H 0.85 0 2 491 53 53 ARG HG3 H 0.65 0 2 492 53 53 ARG CA C 58.53 0 1 493 53 53 ARG CB C 30.71 0 1 494 53 53 ARG CD C 42.97 0 1 495 53 53 ARG CG C 27.07 0 1 496 53 53 ARG N N 118.63 0 1 497 54 54 PHE H H 8.08 0 1 498 54 54 PHE HA H 4.83 0 1 499 54 54 PHE HB2 H 3.42 0 2 500 54 54 PHE HB3 H 2.72 0 2 501 54 54 PHE HD1 H 7.46 0 3 502 54 54 PHE HD2 H 7.46 0 3 503 54 54 PHE HE1 H 7.12 0 3 504 54 54 PHE HE2 H 7.12 0 3 505 54 54 PHE CB C 39.64 0 1 506 54 54 PHE N N 112.39 0 1 507 55 55 ASP H H 7.81 0 1 508 55 55 ASP HA H 4.47 0 1 509 55 55 ASP HB2 H 3.25 0 2 510 55 55 ASP HB3 H 2.52 0 2 511 55 55 ASP CA C 55.26 0 1 512 55 55 ASP CB C 39.41 0 1 513 55 55 ASP N N 120.16 0 1 514 56 56 VAL H H 7.85 0 1 515 56 56 VAL HA H 4.66 0 1 516 56 56 VAL HB H 1.99 0 1 517 56 56 VAL HG1 H 0.91 0 2 518 56 56 VAL HG2 H 0.96 0 2 519 56 56 VAL CA C 59.40 0 1 520 56 56 VAL CB C 36.45 0 1 521 56 56 VAL CG1 C 20.61 0 2 522 56 56 VAL CG2 C 21.87 0 2 523 56 56 VAL N N 113.08 0 1 524 57 57 LYS H H 8.19 0 1 525 57 57 LYS HA H 4.69 0 1 526 57 57 LYS HB2 H 1.67 0 2 527 57 57 LYS HB3 H 1.67 0 2 528 57 57 LYS HD2 H 1.63 0 2 529 57 57 LYS HD3 H 1.63 0 2 530 57 57 LYS HE2 H 2.94 0 2 531 57 57 LYS HE3 H 2.94 0 2 532 57 57 LYS HG2 H 1.34 0 2 533 57 57 LYS HG3 H 1.34 0 2 534 57 57 LYS CA C 54.09 0 1 535 57 57 LYS CB C 33.70 0 1 536 57 57 LYS CD C 28.47 0 1 537 57 57 LYS CG C 24.52 0 1 538 57 57 LYS N N 122.30 0 1 539 58 58 ILE H H 9.86 0 1 540 58 58 ILE HA H 4.46 0 1 541 58 58 ILE HB H 1.68 0 1 542 58 58 ILE HD1 H 0.60 0 1 543 58 58 ILE HG12 H 1.54 0 2 544 58 58 ILE HG13 H 0.78 0 2 545 58 58 ILE HG2 H 0.28 0 1 546 58 58 ILE CA C 58.70 0 1 547 58 58 ILE CB C 37.82 0 1 548 58 58 ILE CD1 C 12.75 0 1 549 58 58 ILE CG1 C 27.01 0 1 550 58 58 ILE CG2 C 17.41 0 1 551 58 58 ILE N N 126.56 0 1 552 59 59 PRO HA H 4.38 0 1 553 59 59 PRO HB2 H 2.37 0 2 554 59 59 PRO HB3 H 1.93 0 2 555 59 59 PRO HD2 H 3.79 0 2 556 59 59 PRO HD3 H 3.79 0 2 557 59 59 PRO HG2 H 1.94 0 2 558 59 59 PRO HG3 H 1.94 0 2 559 59 59 PRO CA C 62.77 0 1 560 59 59 PRO CB C 32.98 0 1 561 59 59 PRO CD C 51.31 0 1 562 59 59 PRO CG C 27.93 0 1 563 60 60 ASP H H 8.65 0 1 564 60 60 ASP HA H 4.18 0 1 565 60 60 ASP HB2 H 2.58 0 2 566 60 60 ASP HB3 H 2.58 0 2 567 60 60 ASP CA C 57.79 0 1 568 60 60 ASP CB C 40.71 0 1 569 60 60 ASP N N 122.57 0 1 570 61 61 ASP H H 8.65 0 1 571 61 61 ASP HA H 4.31 0 1 572 61 61 ASP HB2 H 2.62 0 2 573 61 61 ASP HB3 H 2.46 0 2 574 61 61 ASP CA C 56.68 0 1 575 61 61 ASP CB C 40.49 0 1 576 61 61 ASP N N 115.26 0 1 577 62 62 ASP H H 7.47 0 1 578 62 62 ASP HA H 4.66 0 1 579 62 62 ASP HB2 H 2.37 0 2 580 62 62 ASP HB3 H 2.37 0 2 581 62 62 ASP CA C 55.68 0 1 582 62 62 ASP CB C 41.40 0 1 583 62 62 ASP N N 116.86 0 1 584 63 63 VAL H H 7.70 0 1 585 63 63 VAL HA H 3.19 0 1 586 63 63 VAL HB H 1.96 0 1 587 63 63 VAL HG1 H 0.84 0 2 588 63 63 VAL HG2 H 0.85 0 2 589 63 63 VAL CA C 66.19 0 1 590 63 63 VAL CB C 31.90 0 1 591 63 63 VAL CG1 C 21.39 0 2 592 63 63 VAL CG2 C 23.87 0 2 593 63 63 VAL N N 120.59 0 1 594 64 64 LYS H H 7.09 0 1 595 64 64 LYS HA H 4.08 0 1 596 64 64 LYS HB2 H 1.80 0 2 597 64 64 LYS HB3 H 1.74 0 2 598 64 64 LYS HD2 H 1.66 0 2 599 64 64 LYS HD3 H 1.66 0 2 600 64 64 LYS HE2 H 2.98 0 2 601 64 64 LYS HE3 H 2.98 0 2 602 64 64 LYS HG2 H 1.39 0 2 603 64 64 LYS HG3 H 1.39 0 2 604 64 64 LYS CA C 58.02 0 1 605 64 64 LYS CB C 32.09 0 1 606 64 64 LYS CD C 29.48 0 1 607 64 64 LYS CE C 42.29 0 1 608 64 64 LYS CG C 24.70 0 1 609 64 64 LYS N N 114.53 0 1 610 65 65 ASN H H 7.29 0 1 611 65 65 ASN HA H 4.86 0 1 612 65 65 ASN HB2 H 3.03 0 2 613 65 65 ASN HB3 H 2.72 0 2 614 65 65 ASN HD21 H 6.99 0 2 615 65 65 ASN HD22 H 7.74 0 2 616 65 65 ASN CB C 39.38 0 1 617 65 65 ASN N N 113.85 0 1 618 65 65 ASN ND2 N 114.29 0 1 619 66 66 LEU H H 7.68 0 1 620 66 66 LEU HA H 4.49 0 1 621 66 66 LEU HB2 H 2.21 0 2 622 66 66 LEU HB3 H 0.87 0 2 623 66 66 LEU HD1 H 0.39 0 2 624 66 66 LEU HD2 H 0.60 0 2 625 66 66 LEU HG H 1.79 0 1 626 66 66 LEU CA C 53.52 0 1 627 66 66 LEU CB C 39.51 0 1 628 66 66 LEU CD1 C 25.49 0 2 629 66 66 LEU CD2 C 22.72 0 2 630 66 66 LEU CG C 25.39 0 1 631 66 66 LEU N N 122.64 0 1 632 67 67 LYS H H 8.34 0 1 633 67 67 LYS HA H 4.48 0 1 634 67 67 LYS HB2 H 2.05 0 2 635 67 67 LYS HB3 H 2.05 0 2 636 67 67 LYS HD2 H 1.74 0 2 637 67 67 LYS HD3 H 1.74 0 2 638 67 67 LYS HE2 H 3.08 0 2 639 67 67 LYS HE3 H 3.08 0 2 640 67 67 LYS HG2 H 1.56 0 2 641 67 67 LYS HG3 H 1.44 0 2 642 67 67 LYS CA C 53.53 0 1 643 67 67 LYS CB C 34.02 0 1 644 67 67 LYS CD C 28.93 0 1 645 67 67 LYS CG C 25.56 0 1 646 67 67 LYS N N 121.71 0 1 647 68 68 THR H H 8.57 0 1 648 68 68 THR HA H 5.21 0 1 649 68 68 THR HB H 4.33 0 1 650 68 68 THR HG1 H 5.38 0 1 651 68 68 THR HG2 H 1.03 0 1 652 68 68 THR CA C 58.73 0 1 653 68 68 THR CB C 73.77 0 1 654 68 68 THR CG2 C 21.60 0 1 655 68 68 THR N N 107.73 0 1 656 69 69 VAL H H 8.13 0 1 657 69 69 VAL HA H 3.37 0 1 658 69 69 VAL HB H 2.26 0 1 659 69 69 VAL HG1 H 0.42 0 2 660 69 69 VAL HG2 H 0.63 0 2 661 69 69 VAL CA C 66.32 0 1 662 69 69 VAL CB C 31.73 0 1 663 69 69 VAL CG1 C 22.94 0 2 664 69 69 VAL CG2 C 20.95 0 2 665 69 69 VAL N N 121.15 0 1 666 70 70 GLY H H 9.40 0 1 667 70 70 GLY HA2 H 3.99 0 2 668 70 70 GLY HA3 H 3.77 0 2 669 70 70 GLY CA C 47.87 0 1 670 70 70 GLY N N 111.74 0 1 671 71 71 ASP H H 8.39 0 1 672 71 71 ASP HA H 4.48 0 1 673 71 71 ASP HB2 H 3.08 0 2 674 71 71 ASP HB3 H 2.88 0 2 675 71 71 ASP CA C 57.63 0 1 676 71 71 ASP CB C 41.71 0 1 677 71 71 ASP N N 124.24 0 1 678 72 72 ALA H H 8.19 0 1 679 72 72 ALA HA H 4.10 0 1 680 72 72 ALA HB H 1.56 0 1 681 72 72 ALA CA C 55.49 0 1 682 72 72 ALA CB C 18.52 0 1 683 72 72 ALA N N 121.93 0 1 684 73 73 THR H H 8.64 0 1 685 73 73 THR HA H 3.67 0 1 686 73 73 THR HB H 4.17 0 1 687 73 73 THR HG2 H 1.09 0 1 688 73 73 THR CA C 67.51 0 1 689 73 73 THR CB C 68.51 0 1 690 73 73 THR CG2 C 21.24 0 1 691 73 73 THR N N 115.78 0 1 692 74 74 LYS H H 8.03 0 1 693 74 74 LYS HA H 3.93 0 1 694 74 74 LYS HB2 H 1.95 0 2 695 74 74 LYS HB3 H 1.88 0 2 696 74 74 LYS HD2 H 1.77 0 2 697 74 74 LYS HD3 H 1.63 0 2 698 74 74 LYS HE2 H 3.02 0 2 699 74 74 LYS HE3 H 3.02 0 2 700 74 74 LYS HG2 H 1.43 0 2 701 74 74 LYS HG3 H 1.43 0 2 702 74 74 LYS CA C 59.32 0 1 703 74 74 LYS CB C 32.42 0 1 704 74 74 LYS CD C 28.93 0 1 705 74 74 LYS CG C 25.21 0 1 706 74 74 LYS N N 120.95 0 1 707 75 75 TYR H H 7.93 0 1 708 75 75 TYR HA H 4.21 0 1 709 75 75 TYR HB2 H 3.10 0 2 710 75 75 TYR HB3 H 3.10 0 2 711 75 75 TYR HD1 H 6.81 0 3 712 75 75 TYR HD2 H 6.81 0 3 713 75 75 TYR HE1 H 6.55 0 3 714 75 75 TYR HE2 H 6.55 0 3 715 75 75 TYR CA C 62.83 0 1 716 75 75 TYR CB C 39.48 0 1 717 75 75 TYR N N 118.20 0 1 718 76 76 ILE H H 8.54 0 1 719 76 76 ILE HA H 3.49 0 1 720 76 76 ILE HB H 1.76 0 1 721 76 76 ILE HD1 H 0.60 0 1 722 76 76 ILE HG12 H 1.98 0 2 723 76 76 ILE HG13 H 0.90 0 2 724 76 76 ILE HG2 H 0.51 0 1 725 76 76 ILE CA C 66.83 0 1 726 76 76 ILE CB C 37.96 0 1 727 76 76 ILE CD1 C 13.74 0 1 728 76 76 ILE CG1 C 30.31 0 1 729 76 76 ILE CG2 C 17.32 0 1 730 76 76 ILE N N 121.28 0 1 731 77 77 LEU H H 8.51 0 1 732 77 77 LEU HA H 3.89 0 1 733 77 77 LEU HB2 H 1.73 0 2 734 77 77 LEU HB3 H 1.67 0 2 735 77 77 LEU HD1 H 0.80 0 2 736 77 77 LEU HD2 H 0.80 0 2 737 77 77 LEU HG H 1.60 0 1 738 77 77 LEU CA C 58.52 0 1 739 77 77 LEU CB C 42.57 0 1 740 77 77 LEU CD1 C 25.48 0 2 741 77 77 LEU CD2 C 25.48 0 2 742 77 77 LEU CG C 26.83 0 1 743 77 77 LEU N N 121.05 0 1 744 78 78 ASP H H 8.25 0 1 745 78 78 ASP HA H 4.36 0 1 746 78 78 ASP HB2 H 2.52 0 2 747 78 78 ASP HB3 H 2.20 0 2 748 78 78 ASP CA C 55.99 0 1 749 78 78 ASP CB C 40.73 0 1 750 78 78 ASP N N 115.85 0 1 751 79 79 HIS H H 7.70 0 1 752 79 79 HIS HA H 4.61 0 1 753 79 79 HIS HB2 H 3.58 0 2 754 79 79 HIS HB3 H 2.49 0 2 755 79 79 HIS HD2 H 7.01 0 1 756 79 79 HIS CA C 57.30 0 1 757 79 79 HIS CB C 29.21 0 1 758 79 79 HIS N N 114.32 0 1 759 80 80 GLN H H 7.85 0 1 760 80 80 GLN HA H 4.40 0 1 761 80 80 GLN HB2 H 2.32 0 2 762 80 80 GLN HB3 H 2.13 0 2 763 80 80 GLN HE21 H 7.67 0 2 764 80 80 GLN HE22 H 7.72 0 2 765 80 80 GLN HG2 H 2.69 0 2 766 80 80 GLN HG3 H 2.58 0 2 767 80 80 GLN CA C 56.48 0 1 768 80 80 GLN CB C 28.99 0 1 769 80 80 GLN CG C 33.51 0 1 770 80 80 GLN N N 120.37 0 1 771 80 80 GLN NE2 N 112.10 0 1 772 81 81 ALA H H 8.32 0 1 773 81 81 ALA HA H 4.16 0 1 774 81 81 ALA HB H 1.42 0 1 775 81 81 ALA CA C 54.19 0 1 776 81 81 ALA CB C 20.21 0 1 777 81 81 ALA N N 130.31 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 1H-15N NOESY' '3D 1H-13C NOESY' '2D F2 13C Filtered NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '3-hydroxyoctanoyl 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 SHO H2A H 2.56 0 1 2 40 1 SHO H2B H 2.56 0 1 3 40 1 SHO H3A H 3.96 0 1 4 40 1 SHO H4A H 1.05 0 1 5 40 1 SHO H4B H 1.05 0 1 6 40 1 SHO H5A H 0.89 0 1 7 40 1 SHO H5B H 0.89 0 1 8 40 1 SHO H6A H 0.60 0 1 9 40 1 SHO H6B H 0.60 0 1 10 40 1 SHO H7A H 0.76 0 1 11 40 1 SHO H7B H 0.76 0 1 12 40 1 SHO H8A H 0.56 0 1 13 40 1 SHO H8B H 0.56 0 1 14 40 1 SHO H8C H 0.56 0 1 15 40 1 SHO H28A H 3.72 0 2 16 40 1 SHO H28B H 3.34 0 2 17 40 1 SHO H30A H 0.86 0 2 18 40 1 SHO H30B H 0.86 0 2 19 40 1 SHO H30C H 0.86 0 2 20 40 1 SHO H31A H 0.86 0 2 21 40 1 SHO H31B H 0.86 0 2 22 40 1 SHO H31C H 0.86 0 2 23 40 1 SHO H32A H 4.00 0 1 24 40 1 SHO H36A H 8.04 0 1 25 40 1 SHO H37A H 3.39 0 1 26 40 1 SHO H37B H 3.55 0 1 27 40 1 SHO H38A H 2.43 0 1 28 40 1 SHO H38B H 2.43 0 1 29 40 1 SHO H41A H 8.24 0 1 30 40 1 SHO H42A H 3.27 0 1 31 40 1 SHO H42B H 3.27 0 1 32 40 1 SHO H43A H 2.90 0 1 33 40 1 SHO H43B H 2.90 0 1 stop_ save_