data_16200 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structures of hexanoyl ACP (a non natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor ; _BMRB_accession_number 16200 _BMRB_flat_file_name bmr16200.str _Entry_type original _Submission_date 2009-03-07 _Accession_date 2009-03-07 _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 Crump Matthew P. . 2 Evans Simon E. . 3 Williams Christopher . . 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" 355 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-05 update BMRB 'update the assembly, add ligand, etc.' 2010-05-27 update BMRB 'edit entity/assembly name' 2009-05-27 update BMRB 'complete entry citation' 2009-04-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15658 '1H, 13C and 15N NMR assignments for holo ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 15659 '1H, 13C and 15N NMR assignments for apo ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16196 '1H, 13C and 15N NMR assignments for acetyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16197 '1H, 13C and 15N NMR assignments for malonyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16199 '1H, 13C and 15N NMR assignments for malonyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16201 'NMR Solution Structures of octanoyl ACP (a non-natural intermediate) from the actinorhodin polyketide synthase in Streptomyces coelicolor' 16202 'Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)' 16203 'Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19361520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evans Simon E. . 2 Williams Christopher . . 3 Arthur Christopher J. . 4 Ploskon Eliza . . 5 Wattana-Amorn Pakorn . . 6 Cox Russell J. . 7 Crosby John . . 8 Willis Christine L. . 9 Simpson Thomas J. . 10 Crump Matthew P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 389 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 511 _Page_last 528 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hexanoyl ACP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hexanoyl ACP' $entity SXH $entity_SXH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hexanoyl ACP' _Molecular_mass 9133.160 _Mol_thiol_state 'not present' _Details 'The 42nd residue, SXH is 4'-phosphopantetheine_acylated_with_a_hexanoyl_group' ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 LEU 5 LEU 6 THR 7 THR 8 ASP 9 ASP 10 LEU 11 ARG 12 ARG 13 ALA 14 LEU 15 VAL 16 GLU 17 SER 18 ALA 19 GLY 20 GLU 21 THR 22 ASP 23 GLY 24 THR 25 ASP 26 LEU 27 SER 28 GLY 29 ASP 30 PHE 31 LEU 32 ASP 33 LEU 34 ARG 35 PHE 36 GLU 37 ASP 38 ILE 39 GLY 40 TYR 41 ASP 42 SER 43 LEU 44 ALA 45 LEU 46 MET 47 GLU 48 THR 49 ALA 50 ALA 51 ARG 52 LEU 53 GLU 54 SER 55 ARG 56 TYR 57 GLY 58 VAL 59 SER 60 ILE 61 PRO 62 ASP 63 ASP 64 VAL 65 ALA 66 GLY 67 ARG 68 VAL 69 ASP 70 THR 71 PRO 72 ARG 73 GLU 74 LEU 75 LEU 76 ASP 77 LEU 78 ILE 79 ASN 80 GLY 81 ALA 82 LEU 83 ALA 84 GLU 85 ALA 86 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 15658 act_holo-acp 100.00 86 100.00 100.00 1.16e-49 BMRB 15659 act_ACP 100.00 86 100.00 100.00 1.16e-49 BMRB 16196 "acetyl Actinorhodin Acyl Carrier" 100.00 86 100.00 100.00 1.16e-49 BMRB 16197 "malonyl ACP" 100.00 86 100.00 100.00 1.16e-49 BMRB 16199 butyryl-ACP 100.00 86 100.00 100.00 1.16e-49 BMRB 16201 "octanoyl ACP" 100.00 86 100.00 100.00 1.16e-49 BMRB 16202 3-oxo-butyl-ACP 100.00 86 100.00 100.00 1.16e-49 BMRB 16203 "3,5-dioxohexyl ACP" 100.00 86 100.00 100.00 1.16e-49 BMRB 25284 entity 100.00 86 100.00 100.00 1.16e-49 BMRB 25287 entity 100.00 86 100.00 100.00 1.16e-49 PDB 1AF8 "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, 24 Structures" 100.00 86 98.84 98.84 4.73e-49 PDB 2AF8 "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, Minimized Average Structure" 100.00 86 98.84 98.84 4.73e-49 PDB 2K0X "The Actinorhodin Holo Acyl Carrier Protein From S. Coelicolor" 100.00 86 100.00 100.00 1.16e-49 PDB 2K0Y "The Actinorhodin Apo Acyl Carrier Protein From S. Coelicolor" 100.00 86 100.00 100.00 1.16e-49 PDB 2KG6 "Solution Structure Of The Acetyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.16e-49 PDB 2KG8 "Nmr Solution Structures Of Malonyl Acp From The Actinorhodin Polyketide Synthase In Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.16e-49 PDB 2KG9 "Nmr Solution Structures Of Butyryl-Acp (A Non-Polar, Non Pathway Intermediate) From The Actinorhodin Polyketide Synthase In Str" 100.00 86 100.00 100.00 1.16e-49 PDB 2KGA "Nmr Solution Structures Of Hexanoyl Acp (A Non Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " 100.00 86 100.00 100.00 1.16e-49 PDB 2KGC "Nmr Solution Structures Of Octanoyl Acp (A Non-Natural Intermediate) From The Actinorhodin Polyketide Synthase In Streptomyces " 100.00 86 100.00 100.00 1.16e-49 PDB 2KGD "Nmr Solution Structures Of 3-Oxo-Butyl-Acp, An Intermediate Mimic From The Actinorhodin Polyketide Synthase In Streptomyces Coe" 100.00 86 100.00 100.00 1.16e-49 PDB 2KGE "Nmr Solution Structures Of 3,5-Dioxohexyl Acp (A Triketide Mimic) From The Actinorhodin Polyketide Synthase In Streptomyces Coe" 100.00 86 100.00 100.00 1.16e-49 PDB 2MVU "Solution Structure Of The 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.16e-49 PDB 2MVV "Solution Structure Of The 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.16e-49 EMBL CAA45045 "Acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.73e-49 EMBL CAC44202 "actinorhodin polyketide synthase acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.73e-49 GB AIJ13577 "actinorhodin polyketide synthase ACP [Streptomyces lividans TK24]" 100.00 86 98.84 98.84 4.73e-49 GB EFD66960 "acyl carrier protein [Streptomyces lividans TK24]" 100.00 86 98.84 98.84 4.73e-49 GB EOY50075 "Acyl carrier protein [Streptomyces lividans 1326]" 100.00 86 98.84 98.84 4.73e-49 GB KKD13304 "actinorhodin polyketide synthase acyl carrier protein [Streptomyces sp. WM6391]" 100.00 86 98.84 98.84 4.73e-49 REF NP_629239 "actinorhodin polyketide synthase ACP [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.73e-49 REF WP_003973889 "MULTISPECIES: actinorhodin polyketide synthase [Streptomyces]" 100.00 86 98.84 98.84 4.73e-49 SP Q02054 "RecName: Full=Actinorhodin polyketide synthase acyl carrier protein; Short=ACP; AltName: Full=actI ORF3" 100.00 86 98.84 98.84 4.73e-49 stop_ save_ ############# # Ligands # ############# save_SXH _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] hexanethioate' _BMRB_code SXH _PDB_code SXH _Molecular_mass 456.491 _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 O25 O25 O . 0 . ? P24 P24 P . 0 . ? O26 O26 O . 0 . ? O23 O23 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S1 S1 S . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? H28 H28 H . 0 . ? H28A H28A 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 . ? HO33 HO33 H . 0 . ? HN36 HN36 H . 0 . ? H37 H37 H . 0 . ? H37A H37A H . 0 . ? H38 H38 H . 0 . ? H38A H38A H . 0 . ? HN41 HN41 H . 0 . ? H42 H42 H . 0 . ? H42A H42A H . 0 . ? H43 H43 H . 0 . ? H43A H43A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? HO25 HO25 H . 0 . ? HO23 HO23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING P24 O25 ? ? SING O25 HO25 ? ? DOUB O26 P24 ? ? SING P24 O27 ? ? SING P24 O23 ? ? SING O23 HO23 ? ? SING O27 C28 ? ? SING C28 H28A ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING C31 C29 ? ? SING C32 C29 ? ? SING C29 C30 ? ? SING C30 H30B ? ? SING C30 H30A ? ? SING C30 H30 ? ? SING H31B C31 ? ? SING C31 H31 ? ? SING C31 H31A ? ? 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 H37A C37 ? ? SING C37 C38 ? ? SING C38 H38 ? ? SING C38 C39 ? ? SING C38 H38A ? ? SING N41 C39 ? ? DOUB C39 O40 ? ? SING HN41 N41 ? ? SING N41 C42 ? ? SING C43 C42 ? ? SING C42 H42 ? ? SING C42 H42A ? ? SING S1 C43 ? ? SING C43 H43 ? ? SING C43 H43A ? ? SING C1 S1 ? ? SING C2 C1 ? ? DOUB C1 O1 ? ? SING C3 C2 ? ? SING H2 C2 ? ? SING H2A C2 ? ? SING H3 C3 ? ? SING C3 C4 ? ? SING C3 H3A ? ? SING C5 C4 ? ? SING H4A C4 ? ? SING C4 H4 ? ? SING C6 C5 ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING H6B C6 ? ? SING H6A C6 ? ? SING H6 C6 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor A3(2) actI stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $entity 'recombinant technology' . Escherichia coli BL21 DE3 peT11c 'Actinorhodin acyl carrier protein (act ACP) from S. coelicolor was heterologously overexpressed in its apo form in E. coli BL21 (DE3) cells. These cells contained the plasmid pET11c C17S act ACP (courtesy of Dr. Tom Nicholson). This IPTG inducible vector is both easier to use and more reliable than the heat inducible pT7-7 version originally constructed.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N_labelled_Sample _Saveframe_category sample _Sample_type solution _Details ; Samples were 1mM NaN3, 5%/95% D2O/H2O in 600uL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP. The derivatised sidechain is not uniformly isotope labelled. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 2 '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Analysis_(CCPN) _Saveframe_category software _Name Analysis_(CCPN) _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Rasmus H. Fogh, Wim F. Vranken, Wayne Boucher, Tim J. Stevens and Ernest D. Laue' ; Department of Biochemistry, University of Cambridge, Cambridge, CB2 1GA, UK; Macromolecular Structure Database, European Bioinformatics Institute, Hinxton, Cambridge, CB10 1SD, UK ; . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'Peak assignment and analysis software' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Structure calculation' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '4-channel INOVA 600 MHz equipped with a triple resonance coil and triple axis gradients.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_labelled_Sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_labelled_Sample save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C_15N_labelled_Sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_labelled_Sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_labelled_Sample save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C_15N_labelled_Sample save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_2D_13C,15N_Filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_2D_13C,15N_Filtered_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered TOCSY' _Sample_label $13C_15N_labelled_Sample save_ save_2D_F2_13C_Filtered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F2 13C Filtered NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_labelled_Sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 pH pressure 1 . atm temperature 298 0.2 K 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 C 13 protons ppm 4.78 internal indirect . . . 0.251449530 water H 1 protons ppm 4.78 internal direct . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '2D 13C,15N Filtered NOESY' '2D 13C,15N Filtered TOCSY' stop_ loop_ _Sample_label $13C_15N_labelled_Sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hexanoyl 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 4 4 LEU H H 8.166 0 1 2 4 4 LEU HA H 4.358 0 1 3 4 4 LEU HB2 H 1.610 0 2 4 4 4 LEU HB3 H 1.482 0 2 5 4 4 LEU HD1 H 0.894 0 2 6 4 4 LEU HD2 H 0.964 0 2 7 4 4 LEU HG H 1.716 0 1 8 4 4 LEU C C 177.206 0 1 9 4 4 LEU CA C 54.853 0 1 10 4 4 LEU CB C 42.635 0 1 11 4 4 LEU CD1 C 23.652 0 2 12 4 4 LEU CD2 C 25.175 0 2 13 4 4 LEU CG C 27.365 0 1 14 4 4 LEU N N 124.646 0 1 15 5 5 LEU H H 9.425 0 1 16 5 5 LEU HA H 4.561 0 1 17 5 5 LEU HB2 H 1.580 0 2 18 5 5 LEU HB3 H 1.401 0 2 19 5 5 LEU HD1 H 0.596 0 2 20 5 5 LEU HD2 H 0.629 0 2 21 5 5 LEU HG H 1.562 0 1 22 5 5 LEU C C 177.934 0 1 23 5 5 LEU CA C 55.377 0 1 24 5 5 LEU CB C 42.970 0 1 25 5 5 LEU CD1 C 25.478 0 2 26 5 5 LEU CD2 C 25.533 0 2 27 5 5 LEU CG C 27.687 0 1 28 5 5 LEU N N 124.444 0 1 29 6 6 THR H H 9.088 0 1 30 6 6 THR HA H 4.778 0 1 31 6 6 THR HB H 4.848 0 1 32 6 6 THR HG2 H 1.405 0 1 33 6 6 THR C C 175.957 0 1 34 6 6 THR CA C 60.038 0 1 35 6 6 THR CB C 72.556 0 1 36 6 6 THR CG2 C 21.630 0 1 37 6 6 THR N N 114.539 0 1 38 7 7 THR H H 8.834 0 1 39 7 7 THR HA H 3.865 0 1 40 7 7 THR HB H 4.312 0 1 41 7 7 THR HG2 H 1.382 0 1 42 7 7 THR C C 176.549 0 1 43 7 7 THR CA C 67.357 0 1 44 7 7 THR CB C 68.521 0 1 45 7 7 THR CG2 C 23.407 0 1 46 7 7 THR N N 115.382 0 1 47 8 8 ASP H H 8.221 0 1 48 8 8 ASP HA H 4.613 0 1 49 8 8 ASP HB2 H 2.708 0 2 50 8 8 ASP HB3 H 2.708 0 2 51 8 8 ASP C C 178.485 0 1 52 8 8 ASP CA C 57.814 0 1 53 8 8 ASP CB C 41.263 0 1 54 8 8 ASP N N 119.924 0 1 55 9 9 ASP H H 7.884 0 1 56 9 9 ASP HA H 4.538 0 1 57 9 9 ASP HB2 H 3.027 0 2 58 9 9 ASP HB3 H 2.674 0 2 59 9 9 ASP C C 179.355 0 1 60 9 9 ASP CA C 57.719 0 1 61 9 9 ASP CB C 41.462 0 1 62 9 9 ASP N N 120.271 0 1 63 10 10 LEU H H 8.029 0 1 64 10 10 LEU HA H 4.207 0 1 65 10 10 LEU HB2 H 2.296 0 2 66 10 10 LEU HB3 H 1.592 0 2 67 10 10 LEU HD1 H 1.044 0 2 68 10 10 LEU HD2 H 1.125 0 2 69 10 10 LEU HG H 1.893 0 1 70 10 10 LEU C C 177.479 0 1 71 10 10 LEU CA C 57.929 0 1 72 10 10 LEU CB C 42.061 0 1 73 10 10 LEU CD1 C 23.596 0 2 74 10 10 LEU CD2 C 27.758 0 2 75 10 10 LEU CG C 27.513 0 1 76 10 10 LEU N N 121.002 0 1 77 11 11 ARG H H 8.812 0 1 78 11 11 ARG HA H 3.565 0 1 79 11 11 ARG HB2 H 2.051 0 2 80 11 11 ARG HB3 H 2.051 0 2 81 11 11 ARG HD2 H 3.222 0 2 82 11 11 ARG HD3 H 3.199 0 2 83 11 11 ARG HE H 7.334 0 1 84 11 11 ARG HG2 H 1.414 0 2 85 11 11 ARG HG3 H 1.223 0 2 86 11 11 ARG C C 177.734 0 1 87 11 11 ARG CA C 60.674 0 1 88 11 11 ARG CB C 30.644 0 1 89 11 11 ARG CD C 43.536 0 1 90 11 11 ARG CG C 27.482 0 1 91 11 11 ARG CZ C 159.547 0 1 92 11 11 ARG N N 119.630 0 1 93 11 11 ARG NE N 83.544 0 1 94 12 12 ARG H H 8.021 0 1 95 12 12 ARG HA H 4.035 0 1 96 12 12 ARG HB2 H 2.031 0 2 97 12 12 ARG HB3 H 2.031 0 2 98 12 12 ARG HD2 H 3.367 0 2 99 12 12 ARG HD3 H 3.311 0 2 100 12 12 ARG HE H 7.511 0 1 101 12 12 ARG HG2 H 1.924 0 2 102 12 12 ARG HG3 H 1.695 0 2 103 12 12 ARG C C 178.359 0 1 104 12 12 ARG CA C 59.758 0 1 105 12 12 ARG CB C 30.370 0 1 106 12 12 ARG CD C 43.582 0 1 107 12 12 ARG CG C 28.267 0 1 108 12 12 ARG CZ C 159.628 0 1 109 12 12 ARG N N 115.611 0 1 110 12 12 ARG NE N 85.027 0 1 111 13 13 ALA H H 7.730 0 1 112 13 13 ALA HA H 4.372 0 1 113 13 13 ALA HB H 1.656 0 1 114 13 13 ALA C C 180.016 0 1 115 13 13 ALA CA C 55.076 0 1 116 13 13 ALA CB C 18.601 0 1 117 13 13 ALA N N 119.837 0 1 118 14 14 LEU H H 8.364 0 1 119 14 14 LEU HA H 4.358 0 1 120 14 14 LEU HB2 H 1.984 0 2 121 14 14 LEU HB3 H 1.442 0 2 122 14 14 LEU HD1 H 0.745 0 2 123 14 14 LEU HD2 H 0.897 0 2 124 14 14 LEU HG H 1.850 0 1 125 14 14 LEU C C 180.153 0 1 126 14 14 LEU CA C 57.626 0 1 127 14 14 LEU CB C 41.893 0 1 128 14 14 LEU CD1 C 23.292 0 2 129 14 14 LEU CD2 C 26.656 0 2 130 14 14 LEU CG C 27.259 0 1 131 14 14 LEU N N 119.097 0 1 132 15 15 VAL H H 8.447 0 1 133 15 15 VAL HA H 3.936 0 1 134 15 15 VAL HB H 2.273 0 1 135 15 15 VAL HG1 H 1.037 0 2 136 15 15 VAL HG2 H 1.123 0 2 137 15 15 VAL C C 178.985 0 1 138 15 15 VAL CA C 65.946 0 1 139 15 15 VAL CB C 32.082 0 1 140 15 15 VAL CG1 C 21.449 0 2 141 15 15 VAL CG2 C 22.651 0 2 142 15 15 VAL N N 120.089 0 1 143 16 16 GLU H H 8.251 0 1 144 16 16 GLU HA H 4.201 0 1 145 16 16 GLU HB2 H 2.251 0 2 146 16 16 GLU HB3 H 2.133 0 2 147 16 16 GLU HG2 H 2.625 0 2 148 16 16 GLU HG3 H 2.392 0 2 149 16 16 GLU C C 178.442 0 1 150 16 16 GLU CA C 58.989 0 1 151 16 16 GLU CB C 29.898 0 1 152 16 16 GLU CG C 36.877 0 1 153 16 16 GLU N N 119.758 0 1 154 17 17 SER H H 7.800 0 1 155 17 17 SER HA H 4.560 0 1 156 17 17 SER HB2 H 4.115 0 2 157 17 17 SER HB3 H 4.057 0 2 158 17 17 SER C C 174.220 0 1 159 17 17 SER CA C 59.843 0 1 160 17 17 SER CB C 64.148 0 1 161 17 17 SER N N 113.764 0 1 162 18 18 ALA H H 7.852 0 1 163 18 18 ALA HA H 4.368 0 1 164 18 18 ALA HB H 1.533 0 1 165 18 18 ALA C C 178.196 0 1 166 18 18 ALA CA C 52.958 0 1 167 18 18 ALA CB C 19.811 0 1 168 18 18 ALA N N 123.231 0 1 169 19 19 GLY H H 8.243 0 1 170 19 19 GLY HA2 H 4.074 0 2 171 19 19 GLY HA3 H 4.074 0 2 172 19 19 GLY C C 174.336 0 1 173 19 19 GLY CA C 45.530 0 1 174 19 19 GLY N N 107.461 0 1 175 20 20 GLU H H 8.497 0 1 176 20 20 GLU HA H 4.466 0 1 177 20 20 GLU HB2 H 2.232 0 2 178 20 20 GLU HB3 H 2.070 0 2 179 20 20 GLU HG2 H 2.401 0 2 180 20 20 GLU HG3 H 2.401 0 2 181 20 20 GLU C C 176.843 0 1 182 20 20 GLU CA C 56.850 0 1 183 20 20 GLU CB C 30.075 0 1 184 20 20 GLU CG C 35.973 0 1 185 20 20 GLU N N 120.446 0 1 186 21 21 THR H H 8.247 0 1 187 21 21 THR HA H 4.520 0 1 188 21 21 THR HB H 4.368 0 1 189 21 21 THR HG2 H 1.238 0 1 190 21 21 THR C C 174.474 0 1 191 21 21 THR CA C 61.886 0 1 192 21 21 THR CB C 70.187 0 1 193 21 21 THR CG2 C 21.558 0 1 194 21 21 THR N N 113.967 0 1 195 22 22 ASP H H 8.476 0 1 196 22 22 ASP HA H 4.719 0 1 197 22 22 ASP HB2 H 2.829 0 2 198 22 22 ASP HB3 H 2.829 0 2 199 22 22 ASP C C 176.855 0 1 200 22 22 ASP CA C 54.749 0 1 201 22 22 ASP CB C 41.039 0 1 202 22 22 ASP N N 122.240 0 1 203 23 23 GLY H H 8.487 0 1 204 23 23 GLY HA2 H 4.070 0 2 205 23 23 GLY HA3 H 4.070 0 2 206 23 23 GLY C C 174.704 0 1 207 23 23 GLY CA C 45.763 0 1 208 23 23 GLY N N 109.338 0 1 209 24 24 THR H H 8.100 0 1 210 24 24 THR HA H 4.334 0 1 211 24 24 THR HB H 4.207 0 1 212 24 24 THR HG2 H 1.247 0 1 213 24 24 THR C C 174.147 0 1 214 24 24 THR CA C 62.954 0 1 215 24 24 THR CB C 69.922 0 1 216 24 24 THR CG2 C 21.677 0 1 217 24 24 THR N N 115.574 0 1 218 25 25 ASP H H 8.591 0 1 219 25 25 ASP HA H 4.715 0 1 220 25 25 ASP HB2 H 2.872 0 2 221 25 25 ASP HB3 H 2.753 0 2 222 25 25 ASP C C 176.155 0 1 223 25 25 ASP CA C 54.375 0 1 224 25 25 ASP CB C 41.050 0 1 225 25 25 ASP N N 123.650 0 1 226 26 26 LEU H H 8.471 0 1 227 26 26 LEU HA H 4.371 0 1 228 26 26 LEU HB2 H 1.470 0 2 229 26 26 LEU HB3 H 1.282 0 2 230 26 26 LEU HD1 H 0.691 0 2 231 26 26 LEU HD2 H 0.806 0 2 232 26 26 LEU HG H 1.588 0 1 233 26 26 LEU C C 176.497 0 1 234 26 26 LEU CA C 54.263 0 1 235 26 26 LEU CB C 41.241 0 1 236 26 26 LEU CD1 C 23.348 0 2 237 26 26 LEU CD2 C 26.235 0 2 238 26 26 LEU CG C 26.805 0 1 239 26 26 LEU N N 123.936 0 1 240 27 27 SER H H 8.281 0 1 241 27 27 SER HA H 4.324 0 1 242 27 27 SER HB2 H 4.043 0 2 243 27 27 SER HB3 H 3.979 0 2 244 27 27 SER C C 175.158 0 1 245 27 27 SER CA C 59.793 0 1 246 27 27 SER CB C 64.234 0 1 247 27 27 SER N N 115.375 0 1 248 28 28 GLY H H 8.566 0 1 249 28 28 GLY HA2 H 4.262 0 2 250 28 28 GLY HA3 H 3.884 0 2 251 28 28 GLY C C 174.210 0 1 252 28 28 GLY CA C 45.377 0 1 253 28 28 GLY N N 111.437 0 1 254 29 29 ASP H H 8.648 0 1 255 29 29 ASP HA H 4.841 0 1 256 29 29 ASP HB2 H 2.889 0 2 257 29 29 ASP HB3 H 2.673 0 2 258 29 29 ASP C C 176.468 0 1 259 29 29 ASP CA C 54.333 0 1 260 29 29 ASP CB C 39.862 0 1 261 29 29 ASP N N 122.908 0 1 262 30 30 PHE H H 8.040 0 1 263 30 30 PHE HA H 4.723 0 1 264 30 30 PHE HB2 H 3.321 0 2 265 30 30 PHE HB3 H 3.045 0 2 266 30 30 PHE HD1 H 7.317 0 3 267 30 30 PHE HD2 H 7.317 0 3 268 30 30 PHE HE1 H 7.220 0 3 269 30 30 PHE HE2 H 7.220 0 3 270 30 30 PHE HZ H 7.332 0 1 271 30 30 PHE C C 175.403 0 1 272 30 30 PHE CA C 57.865 0 1 273 30 30 PHE CB C 40.420 0 1 274 30 30 PHE CD1 C 132.261 0 3 275 30 30 PHE CD2 C 132.261 0 3 276 30 30 PHE CE1 C 130.391 0 3 277 30 30 PHE CE2 C 130.391 0 3 278 30 30 PHE CZ C 128.676 0 1 279 30 30 PHE N N 121.908 0 1 280 31 31 LEU H H 7.550 0 1 281 31 31 LEU HA H 3.341 0 1 282 31 31 LEU HB2 H 1.641 0 2 283 31 31 LEU HB3 H 1.063 0 2 284 31 31 LEU HD1 H 0.493 0 2 285 31 31 LEU HD2 H 0.800 0 2 286 31 31 LEU HG H 1.244 0 1 287 31 31 LEU C C 176.448 0 1 288 31 31 LEU CA C 57.887 0 1 289 31 31 LEU CB C 42.177 0 1 290 31 31 LEU CD1 C 23.809 0 2 291 31 31 LEU CD2 C 25.286 0 2 292 31 31 LEU CG C 27.032 0 1 293 31 31 LEU N N 118.632 0 1 294 32 32 ASP H H 8.036 0 1 295 32 32 ASP HA H 5.048 0 1 296 32 32 ASP HB2 H 3.043 0 2 297 32 32 ASP HB3 H 2.369 0 2 298 32 32 ASP C C 175.877 0 1 299 32 32 ASP CA C 53.760 0 1 300 32 32 ASP CB C 41.786 0 1 301 32 32 ASP N N 111.783 0 1 302 33 33 LEU H H 7.222 0 1 303 33 33 LEU HA H 4.345 0 1 304 33 33 LEU HB2 H 1.784 0 2 305 33 33 LEU HB3 H 1.423 0 2 306 33 33 LEU HD1 H 0.957 0 2 307 33 33 LEU HD2 H 1.056 0 2 308 33 33 LEU HG H 1.798 0 1 309 33 33 LEU C C 174.933 0 1 310 33 33 LEU CA C 54.461 0 1 311 33 33 LEU CB C 42.534 0 1 312 33 33 LEU CD1 C 22.527 0 2 313 33 33 LEU CD2 C 26.143 0 2 314 33 33 LEU CG C 26.867 0 1 315 33 33 LEU N N 122.167 0 1 316 34 34 ARG H H 8.440 0 1 317 34 34 ARG HA H 4.718 0 1 318 34 34 ARG HB2 H 2.198 0 2 319 34 34 ARG HB3 H 1.843 0 2 320 34 34 ARG HD2 H 3.439 0 2 321 34 34 ARG HD3 H 3.342 0 2 322 34 34 ARG HE H 7.889 0 1 323 34 34 ARG HG2 H 1.940 0 2 324 34 34 ARG HG3 H 1.632 0 2 325 34 34 ARG C C 180.001 0 1 326 34 34 ARG CA C 55.495 0 1 327 34 34 ARG CB C 30.188 0 1 328 34 34 ARG CD C 43.585 0 1 329 34 34 ARG CG C 28.270 0 1 330 34 34 ARG CZ C 159.886 0 1 331 34 34 ARG N N 116.313 0 1 332 34 34 ARG NE N 84.968 0 1 333 35 35 PHE H H 8.351 0 1 334 35 35 PHE HA H 4.377 0 1 335 35 35 PHE HB2 H 3.519 0 2 336 35 35 PHE HB3 H 3.108 0 2 337 35 35 PHE HD1 H 7.181 0 3 338 35 35 PHE HD2 H 7.185 0 3 339 35 35 PHE HE1 H 6.968 0 3 340 35 35 PHE HE2 H 6.968 0 3 341 35 35 PHE HZ H 6.896 0 1 342 35 35 PHE C C 178.711 0 1 343 35 35 PHE CA C 62.843 0 1 344 35 35 PHE CB C 38.170 0 1 345 35 35 PHE CD1 C 131.315 0 3 346 35 35 PHE CD2 C 131.315 0 3 347 35 35 PHE CE1 C 130.630 0 3 348 35 35 PHE CE2 C 130.630 0 3 349 35 35 PHE CZ C 127.792 0 1 350 35 35 PHE N N 122.404 0 1 351 36 36 GLU H H 9.622 0 1 352 36 36 GLU HA H 4.363 0 1 353 36 36 GLU HB2 H 2.227 0 2 354 36 36 GLU HB3 H 2.146 0 2 355 36 36 GLU HG2 H 2.491 0 2 356 36 36 GLU HG3 H 2.491 0 2 357 36 36 GLU C C 178.345 0 1 358 36 36 GLU CA C 59.222 0 1 359 36 36 GLU CB C 29.293 0 1 360 36 36 GLU CG C 35.853 0 1 361 36 36 GLU N N 116.990 0 1 362 37 37 ASP H H 7.603 0 1 363 37 37 ASP HA H 4.825 0 1 364 37 37 ASP HB2 H 3.041 0 2 365 37 37 ASP HB3 H 3.010 0 2 366 37 37 ASP C C 177.823 0 1 367 37 37 ASP CA C 56.328 0 1 368 37 37 ASP CB C 41.507 0 1 369 37 37 ASP N N 118.371 0 1 370 38 38 ILE H H 7.713 0 1 371 38 38 ILE HA H 4.535 0 1 372 38 38 ILE HB H 2.395 0 1 373 38 38 ILE HD1 H 0.910 0 1 374 38 38 ILE HG12 H 1.846 0 2 375 38 38 ILE HG13 H 1.505 0 2 376 38 38 ILE HG2 H 1.050 0 1 377 38 38 ILE C C 176.106 0 1 378 38 38 ILE CA C 62.472 0 1 379 38 38 ILE CB C 38.780 0 1 380 38 38 ILE CD1 C 14.057 0 1 381 38 38 ILE CG1 C 27.639 0 1 382 38 38 ILE CG2 C 18.773 0 1 383 38 38 ILE N N 114.227 0 1 384 39 39 GLY H H 7.756 0 1 385 39 39 GLY HA2 H 4.255 0 2 386 39 39 GLY HA3 H 3.850 0 2 387 39 39 GLY C C 174.481 0 1 388 39 39 GLY CA C 46.291 0 1 389 39 39 GLY N N 106.616 0 1 390 40 40 TYR H H 7.953 0 1 391 40 40 TYR HA H 4.613 0 1 392 40 40 TYR HB2 H 2.949 0 2 393 40 40 TYR HB3 H 2.854 0 2 394 40 40 TYR HD1 H 6.997 0 3 395 40 40 TYR HD2 H 6.997 0 3 396 40 40 TYR HE1 H 6.757 0 3 397 40 40 TYR HE2 H 6.757 0 3 398 40 40 TYR C C 174.627 0 1 399 40 40 TYR CA C 58.089 0 1 400 40 40 TYR CB C 40.180 0 1 401 40 40 TYR CD1 C 131.909 0 3 402 40 40 TYR CD2 C 131.909 0 3 403 40 40 TYR CE1 C 118.107 0 3 404 40 40 TYR CE2 C 118.107 0 3 405 40 40 TYR N N 121.153 0 1 406 41 41 ASP H H 8.091 0 1 407 41 41 ASP HA H 4.752 0 1 408 41 41 ASP HB2 H 3.276 0 2 409 41 41 ASP HB3 H 2.864 0 2 410 41 41 ASP C C 175.865 0 1 411 41 41 ASP CA C 52.685 0 1 412 41 41 ASP CB C 41.898 0 1 413 41 41 ASP N N 123.221 0 1 414 42 42 SER H H 8.947 0 1 415 42 42 SER HA H 4.233 0 1 416 42 42 SER HB2 H 4.192 0 2 417 42 42 SER HB3 H 4.337 0 2 418 42 42 SER C C 175.942 0 1 419 42 42 SER CA C 60.734 0 1 420 42 42 SER CB C 65.830 0 1 421 42 42 SER N N 114.296 0 1 422 43 43 LEU H H 7.868 0 1 423 43 43 LEU HA H 4.269 0 1 424 43 43 LEU HB2 H 1.895 0 2 425 43 43 LEU HB3 H 1.831 0 2 426 43 43 LEU HD1 H 1.014 0 2 427 43 43 LEU HD2 H 1.062 0 2 428 43 43 LEU HG H 1.762 0 1 429 43 43 LEU C C 179.109 0 1 430 43 43 LEU CA C 58.536 0 1 431 43 43 LEU CB C 41.105 0 1 432 43 43 LEU CD1 C 24.480 0 2 433 43 43 LEU CD2 C 24.558 0 2 434 43 43 LEU CG C 27.408 0 1 435 43 43 LEU N N 123.942 0 1 436 44 44 ALA H H 8.165 0 1 437 44 44 ALA HA H 4.327 0 1 438 44 44 ALA HB H 1.554 0 1 439 44 44 ALA C C 181.944 0 1 440 44 44 ALA CA C 55.248 0 1 441 44 44 ALA CB C 18.659 0 1 442 44 44 ALA N N 123.178 0 1 443 45 45 LEU H H 8.441 0 1 444 45 45 LEU HA H 3.934 0 1 445 45 45 LEU HB2 H 1.643 0 2 446 45 45 LEU HB3 H 1.518 0 2 447 45 45 LEU HD1 H 0.277 0 2 448 45 45 LEU HD2 H 0.431 0 2 449 45 45 LEU HG H 1.484 0 1 450 45 45 LEU C C 178.425 0 1 451 45 45 LEU CA C 58.220 0 1 452 45 45 LEU CB C 41.472 0 1 453 45 45 LEU CD1 C 23.044 0 2 454 45 45 LEU CD2 C 24.197 0 2 455 45 45 LEU CG C 26.819 0 1 456 45 45 LEU N N 120.622 0 1 457 46 46 MET H H 8.251 0 1 458 46 46 MET HA H 4.254 0 1 459 46 46 MET HB2 H 2.334 0 2 460 46 46 MET HB3 H 2.334 0 2 461 46 46 MET HG2 H 2.837 0 2 462 46 46 MET HG3 H 2.739 0 2 463 46 46 MET C C 179.618 0 1 464 46 46 MET CA C 59.016 0 1 465 46 46 MET CB C 32.306 0 1 466 46 46 MET CG C 32.389 0 1 467 46 46 MET N N 119.751 0 1 468 47 47 GLU H H 8.469 0 1 469 47 47 GLU HA H 4.238 0 1 470 47 47 GLU HB2 H 2.343 0 2 471 47 47 GLU HB3 H 2.202 0 2 472 47 47 GLU HG2 H 2.594 0 2 473 47 47 GLU HG3 H 2.462 0 2 474 47 47 GLU C C 179.309 0 1 475 47 47 GLU CA C 59.219 0 1 476 47 47 GLU CB C 29.125 0 1 477 47 47 GLU CG C 35.812 0 1 478 47 47 GLU N N 120.653 0 1 479 48 48 THR H H 8.317 0 1 480 48 48 THR HA H 3.953 0 1 481 48 48 THR HB H 4.412 0 1 482 48 48 THR HG2 H 1.111 0 1 483 48 48 THR C C 176.268 0 1 484 48 48 THR CA C 67.970 0 1 485 48 48 THR CB C 68.437 0 1 486 48 48 THR CG2 C 20.752 0 1 487 48 48 THR N N 118.563 0 1 488 49 49 ALA H H 8.661 0 1 489 49 49 ALA HA H 3.935 0 1 490 49 49 ALA HB H 1.552 0 1 491 49 49 ALA C C 178.735 0 1 492 49 49 ALA CA C 56.293 0 1 493 49 49 ALA CB C 17.731 0 1 494 49 49 ALA N N 123.776 0 1 495 50 50 ALA H H 8.141 0 1 496 50 50 ALA HA H 4.291 0 1 497 50 50 ALA HB H 1.657 0 1 498 50 50 ALA C C 181.262 0 1 499 50 50 ALA CA C 55.497 0 1 500 50 50 ALA CB C 18.049 0 1 501 50 50 ALA N N 119.692 0 1 502 51 51 ARG H H 8.151 0 1 503 51 51 ARG HA H 4.239 0 1 504 51 51 ARG HB2 H 2.199 0 2 505 51 51 ARG HB3 H 2.025 0 2 506 51 51 ARG HD2 H 3.436 0 2 507 51 51 ARG HD3 H 3.308 0 2 508 51 51 ARG HE H 7.566 0 1 509 51 51 ARG HG2 H 1.981 0 2 510 51 51 ARG HG3 H 1.732 0 2 511 51 51 ARG C C 179.623 0 1 512 51 51 ARG CA C 59.512 0 1 513 51 51 ARG CB C 30.373 0 1 514 51 51 ARG CD C 43.629 0 1 515 51 51 ARG CG C 28.340 0 1 516 51 51 ARG CZ C 159.644 0 1 517 51 51 ARG N N 119.723 0 1 518 51 51 ARG NE N 84.809 0 1 519 52 52 LEU H H 8.488 0 1 520 52 52 LEU HA H 4.307 0 1 521 52 52 LEU HB2 H 2.221 0 2 522 52 52 LEU HB3 H 1.438 0 2 523 52 52 LEU HD1 H 0.855 0 2 524 52 52 LEU HD2 H 1.011 0 2 525 52 52 LEU HG H 2.053 0 1 526 52 52 LEU C C 179.237 0 1 527 52 52 LEU CA C 58.249 0 1 528 52 52 LEU CB C 42.497 0 1 529 52 52 LEU CD1 C 26.385 0 2 530 52 52 LEU CD2 C 23.536 0 2 531 52 52 LEU CG C 26.683 0 1 532 52 52 LEU N N 120.247 0 1 533 53 53 GLU H H 8.802 0 1 534 53 53 GLU HA H 4.142 0 1 535 53 53 GLU HB2 H 2.359 0 2 536 53 53 GLU HB3 H 2.416 0 2 537 53 53 GLU HG2 H 2.738 0 2 538 53 53 GLU HG3 H 2.353 0 2 539 53 53 GLU C C 179.427 0 1 540 53 53 GLU CA C 60.239 0 1 541 53 53 GLU CB C 29.136 0 1 542 53 53 GLU CG C 35.084 0 1 543 53 53 GLU N N 119.290 0 1 544 54 54 SER H H 8.068 0 1 545 54 54 SER HA H 4.364 0 1 546 54 54 SER HB2 H 4.101 0 2 547 54 54 SER HB3 H 4.101 0 2 548 54 54 SER C C 176.901 0 1 549 54 54 SER CA C 61.171 0 1 550 54 54 SER CB C 63.289 0 1 551 54 54 SER N N 112.949 0 1 552 55 55 ARG H H 8.204 0 1 553 55 55 ARG HA H 4.096 0 1 554 55 55 ARG HB2 H 1.864 0 2 555 55 55 ARG HB3 H 1.549 0 2 556 55 55 ARG HD2 H 3.080 0 2 557 55 55 ARG HD3 H 2.998 0 2 558 55 55 ARG HE H 7.178 0 1 559 55 55 ARG HG2 H 1.351 0 2 560 55 55 ARG HG3 H 0.964 0 2 561 55 55 ARG C C 177.880 0 1 562 55 55 ARG CA C 58.802 0 1 563 55 55 ARG CB C 30.832 0 1 564 55 55 ARG CD C 43.516 0 1 565 55 55 ARG CG C 26.961 0 1 566 55 55 ARG CZ C 159.950 0 1 567 55 55 ARG N N 120.532 0 1 568 55 55 ARG NE N 84.888 0 1 569 56 56 TYR H H 8.056 0 1 570 56 56 TYR HA H 4.731 0 1 571 56 56 TYR HB2 H 3.454 0 2 572 56 56 TYR HB3 H 2.829 0 2 573 56 56 TYR HD1 H 7.415 0 3 574 56 56 TYR HD2 H 7.414 0 3 575 56 56 TYR HE1 H 6.811 0 3 576 56 56 TYR HE2 H 6.811 0 3 577 56 56 TYR C C 176.035 0 1 578 56 56 TYR CA C 58.930 0 1 579 56 56 TYR CB C 39.406 0 1 580 56 56 TYR CD1 C 132.833 0 3 581 56 56 TYR CD2 C 132.833 0 3 582 56 56 TYR CE1 C 117.928 0 3 583 56 56 TYR CE2 C 117.928 0 3 584 56 56 TYR N N 113.236 0 1 585 57 57 GLY H H 7.949 0 1 586 57 57 GLY HA2 H 4.092 0 2 587 57 57 GLY HA3 H 4.092 0 2 588 57 57 GLY C C 174.566 0 1 589 57 57 GLY CA C 47.265 0 1 590 57 57 GLY N N 109.471 0 1 591 58 58 VAL H H 7.438 0 1 592 58 58 VAL HA H 4.623 0 1 593 58 58 VAL HB H 2.116 0 1 594 58 58 VAL HG1 H 0.926 0 2 595 58 58 VAL HG2 H 0.975 0 2 596 58 58 VAL C C 174.069 0 1 597 58 58 VAL CA C 59.650 0 1 598 58 58 VAL CB C 34.565 0 1 599 58 58 VAL CG1 C 19.727 0 2 600 58 58 VAL CG2 C 21.591 0 2 601 58 58 VAL N N 112.874 0 1 602 59 59 SER H H 8.457 0 1 603 59 59 SER HA H 4.798 0 1 604 59 59 SER HB2 H 3.790 0 2 605 59 59 SER HB3 H 3.763 0 2 606 59 59 SER C C 173.686 0 1 607 59 59 SER CA C 57.143 0 1 608 59 59 SER CB C 64.333 0 1 609 59 59 SER N N 117.333 0 1 610 60 60 ILE H H 8.445 0 1 611 60 60 ILE HA H 4.574 0 1 612 60 60 ILE HB H 1.856 0 1 613 60 60 ILE HD1 H 0.861 0 1 614 60 60 ILE HG12 H 1.534 0 2 615 60 60 ILE HG13 H 1.140 0 2 616 60 60 ILE HG2 H 1.006 0 1 617 60 60 ILE CA C 58.003 0 1 618 60 60 ILE CB C 39.534 0 1 619 60 60 ILE CD1 C 13.504 0 1 620 60 60 ILE CG1 C 27.398 0 1 621 60 60 ILE CG2 C 17.412 0 1 622 60 60 ILE N N 125.980 0 1 623 61 61 PRO HA H 4.536 0 1 624 61 61 PRO HB2 H 2.518 0 2 625 61 61 PRO HB3 H 2.094 0 2 626 61 61 PRO HD2 H 4.027 0 2 627 61 61 PRO HD3 H 3.575 0 2 628 61 61 PRO HG2 H 2.127 0 2 629 61 61 PRO HG3 H 2.127 0 2 630 61 61 PRO C C 177.061 0 1 631 61 61 PRO CA C 63.383 0 1 632 61 61 PRO CB C 32.729 0 1 633 61 61 PRO CD C 51.364 0 1 634 61 61 PRO CG C 27.786 0 1 635 62 62 ASP H H 8.689 0 1 636 62 62 ASP HA H 4.467 0 1 637 62 62 ASP HB2 H 2.774 0 2 638 62 62 ASP HB3 H 2.774 0 2 639 62 62 ASP C C 177.219 0 1 640 62 62 ASP CA C 56.717 0 1 641 62 62 ASP CB C 40.781 0 1 642 62 62 ASP N N 121.653 0 1 643 63 63 ASP H H 8.504 0 1 644 63 63 ASP HA H 4.579 0 1 645 63 63 ASP HB2 H 2.842 0 2 646 63 63 ASP HB3 H 2.752 0 2 647 63 63 ASP C C 177.172 0 1 648 63 63 ASP CA C 54.681 0 1 649 63 63 ASP CB C 39.901 0 1 650 63 63 ASP N N 116.804 0 1 651 64 64 VAL H H 7.500 0 1 652 64 64 VAL HA H 3.935 0 1 653 64 64 VAL HB H 2.243 0 1 654 64 64 VAL HG1 H 0.988 0 2 655 64 64 VAL HG2 H 1.027 0 2 656 64 64 VAL C C 176.957 0 1 657 64 64 VAL CA C 64.309 0 1 658 64 64 VAL CB C 32.322 0 1 659 64 64 VAL CG1 C 21.541 0 2 660 64 64 VAL CG2 C 21.693 0 2 661 64 64 VAL N N 118.254 0 1 662 65 65 ALA H H 8.218 0 1 663 65 65 ALA HA H 4.101 0 1 664 65 65 ALA HB H 1.439 0 1 665 65 65 ALA C C 178.207 0 1 666 65 65 ALA CA C 54.613 0 1 667 65 65 ALA CB C 18.678 0 1 668 65 65 ALA N N 123.232 0 1 669 66 66 GLY H H 8.139 0 1 670 66 66 GLY HA2 H 4.102 0 2 671 66 66 GLY HA3 H 3.971 0 2 672 66 66 GLY C C 174.237 0 1 673 66 66 GLY CA C 45.775 0 1 674 66 66 GLY N N 103.296 0 1 675 67 67 ARG H H 7.769 0 1 676 67 67 ARG HA H 4.608 0 1 677 67 67 ARG HB2 H 2.051 0 2 678 67 67 ARG HB3 H 1.872 0 2 679 67 67 ARG HD2 H 3.279 0 2 680 67 67 ARG HD3 H 3.279 0 2 681 67 67 ARG HE H 7.429 0 1 682 67 67 ARG HG2 H 1.737 0 2 683 67 67 ARG HG3 H 1.737 0 2 684 67 67 ARG C C 176.167 0 1 685 67 67 ARG CA C 55.910 0 1 686 67 67 ARG CB C 31.756 0 1 687 67 67 ARG CD C 43.769 0 1 688 67 67 ARG CG C 27.369 0 1 689 67 67 ARG CZ C 159.736 0 1 690 67 67 ARG N N 117.794 0 1 691 67 67 ARG NE N 85.019 0 1 692 68 68 VAL H H 7.659 0 1 693 68 68 VAL HA H 4.447 0 1 694 68 68 VAL HB H 2.353 0 1 695 68 68 VAL HG1 H 1.122 0 2 696 68 68 VAL HG2 H 1.116 0 2 697 68 68 VAL C C 174.939 0 1 698 68 68 VAL CA C 61.621 0 1 699 68 68 VAL CB C 33.297 0 1 700 68 68 VAL CG1 C 20.672 0 2 701 68 68 VAL CG2 C 23.224 0 2 702 68 68 VAL N N 117.023 0 1 703 69 69 ASP H H 9.107 0 1 704 69 69 ASP HA H 5.257 0 1 705 69 69 ASP HB2 H 2.973 0 2 706 69 69 ASP HB3 H 2.844 0 2 707 69 69 ASP C C 176.237 0 1 708 69 69 ASP CA C 55.435 0 1 709 69 69 ASP CB C 43.957 0 1 710 69 69 ASP N N 121.353 0 1 711 70 70 THR H H 7.453 0 1 712 70 70 THR HA H 4.899 0 1 713 70 70 THR HB H 4.592 0 1 714 70 70 THR HG2 H 1.039 0 1 715 70 70 THR CA C 57.706 0 1 716 70 70 THR CB C 71.225 0 1 717 70 70 THR CG2 C 21.496 0 1 718 70 70 THR N N 108.184 0 1 719 71 71 PRO HA H 4.230 0 1 720 71 71 PRO HB2 H 2.255 0 2 721 71 71 PRO HB3 H 2.031 0 2 722 71 71 PRO HD2 H 4.051 0 2 723 71 71 PRO HD3 H 2.938 0 2 724 71 71 PRO HG2 H 2.205 0 2 725 71 71 PRO HG3 H 1.402 0 2 726 71 71 PRO C C 177.275 0 1 727 71 71 PRO CA C 65.829 0 1 728 71 71 PRO CB C 32.647 0 1 729 71 71 PRO CD C 51.933 0 1 730 71 71 PRO CG C 26.959 0 1 731 72 72 ARG H H 9.001 0 1 732 72 72 ARG HA H 3.623 0 1 733 72 72 ARG HB2 H 1.868 0 2 734 72 72 ARG HB3 H 1.614 0 2 735 72 72 ARG HD2 H 3.491 0 2 736 72 72 ARG HD3 H 3.032 0 2 737 72 72 ARG HE H 9.069 0 1 738 72 72 ARG HG2 H 1.653 0 2 739 72 72 ARG HG3 H 1.532 0 2 740 72 72 ARG HH11 H 6.892 0 2 741 72 72 ARG HH12 H 6.892 0 2 742 72 72 ARG HH21 H 6.892 0 2 743 72 72 ARG HH22 H 6.892 0 2 744 72 72 ARG C C 177.756 0 1 745 72 72 ARG CA C 60.315 0 1 746 72 72 ARG CB C 30.525 0 1 747 72 72 ARG CD C 42.916 0 1 748 72 72 ARG CG C 27.584 0 1 749 72 72 ARG CZ C 159.429 0 1 750 72 72 ARG N N 117.549 0 1 751 72 72 ARG NE N 83.520 0 1 752 72 72 ARG NH1 N 71.196 0 2 753 72 72 ARG NH2 N 71.196 0 2 754 73 73 GLU H H 7.813 0 1 755 73 73 GLU HA H 4.239 0 1 756 73 73 GLU HB2 H 2.443 0 2 757 73 73 GLU HB3 H 2.288 0 2 758 73 73 GLU HG2 H 2.604 0 2 759 73 73 GLU HG3 H 2.525 0 2 760 73 73 GLU C C 180.026 0 1 761 73 73 GLU CA C 58.943 0 1 762 73 73 GLU CB C 30.049 0 1 763 73 73 GLU CG C 36.486 0 1 764 73 73 GLU N N 116.535 0 1 765 74 74 LEU H H 7.802 0 1 766 74 74 LEU HA H 4.274 0 1 767 74 74 LEU HB2 H 2.437 0 2 768 74 74 LEU HB3 H 1.685 0 2 769 74 74 LEU HD1 H 1.065 0 2 770 74 74 LEU HD2 H 1.065 0 2 771 74 74 LEU HG H 0.996 0 1 772 74 74 LEU C C 177.055 0 1 773 74 74 LEU CA C 58.237 0 1 774 74 74 LEU CB C 42.257 0 1 775 74 74 LEU CD1 C 22.880 0 2 776 74 74 LEU CD2 C 22.880 0 2 777 74 74 LEU CG C 26.372 0 1 778 74 74 LEU N N 120.570 0 1 779 75 75 LEU H H 8.748 0 1 780 75 75 LEU HA H 3.897 0 1 781 75 75 LEU HB2 H 2.131 0 2 782 75 75 LEU HB3 H 1.597 0 2 783 75 75 LEU HD1 H 0.802 0 2 784 75 75 LEU HD2 H 0.864 0 2 785 75 75 LEU HG H 1.700 0 1 786 75 75 LEU C C 178.100 0 1 787 75 75 LEU CA C 58.471 0 1 788 75 75 LEU CB C 42.268 0 1 789 75 75 LEU CD1 C 24.901 0 2 790 75 75 LEU CD2 C 26.211 0 2 791 75 75 LEU CG C 26.486 0 1 792 75 75 LEU N N 120.991 0 1 793 76 76 ASP H H 8.598 0 1 794 76 76 ASP HA H 4.491 0 1 795 76 76 ASP HB2 H 2.773 0 2 796 76 76 ASP HB3 H 2.716 0 2 797 76 76 ASP C C 179.973 0 1 798 76 76 ASP CA C 57.336 0 1 799 76 76 ASP CB C 39.965 0 1 800 76 76 ASP N N 117.555 0 1 801 77 77 LEU H H 7.970 0 1 802 77 77 LEU HA H 4.276 0 1 803 77 77 LEU HB2 H 2.016 0 2 804 77 77 LEU HB3 H 1.940 0 2 805 77 77 LEU HD1 H 0.984 0 2 806 77 77 LEU HD2 H 0.984 0 2 807 77 77 LEU HG H 1.831 0 1 808 77 77 LEU C C 179.858 0 1 809 77 77 LEU CA C 58.425 0 1 810 77 77 LEU CB C 42.694 0 1 811 77 77 LEU CD1 C 25.324 0 2 812 77 77 LEU CD2 C 25.324 0 2 813 77 77 LEU CG C 27.253 0 1 814 77 77 LEU N N 122.832 0 1 815 78 78 ILE H H 8.346 0 1 816 78 78 ILE HA H 3.747 0 1 817 78 78 ILE HB H 1.927 0 1 818 78 78 ILE HD1 H 0.801 0 1 819 78 78 ILE HG12 H 1.763 0 2 820 78 78 ILE HG13 H 1.251 0 2 821 78 78 ILE HG2 H 0.884 0 1 822 78 78 ILE C C 177.682 0 1 823 78 78 ILE CA C 64.889 0 1 824 78 78 ILE CB C 37.638 0 1 825 78 78 ILE CD1 C 13.431 0 1 826 78 78 ILE CG1 C 28.929 0 1 827 78 78 ILE CG2 C 17.520 0 1 828 78 78 ILE N N 119.786 0 1 829 79 79 ASN H H 8.884 0 1 830 79 79 ASN HA H 4.899 0 1 831 79 79 ASN HB2 H 3.097 0 2 832 79 79 ASN HB3 H 2.786 0 2 833 79 79 ASN HD21 H 7.407 0 2 834 79 79 ASN HD22 H 7.655 0 2 835 79 79 ASN C C 179.313 0 1 836 79 79 ASN CA C 55.352 0 1 837 79 79 ASN CB C 37.334 0 1 838 79 79 ASN N N 117.792 0 1 839 79 79 ASN ND2 N 108.008 0 1 840 80 80 GLY H H 8.353 0 1 841 80 80 GLY HA2 H 4.033 0 2 842 80 80 GLY HA3 H 4.033 0 2 843 80 80 GLY C C 175.649 0 1 844 80 80 GLY CA C 47.023 0 1 845 80 80 GLY N N 109.846 0 1 846 81 81 ALA H H 7.625 0 1 847 81 81 ALA HA H 4.459 0 1 848 81 81 ALA HB H 1.634 0 1 849 81 81 ALA C C 180.357 0 1 850 81 81 ALA CA C 54.326 0 1 851 81 81 ALA CB C 18.707 0 1 852 81 81 ALA N N 123.976 0 1 853 82 82 LEU H H 8.257 0 1 854 82 82 LEU HA H 4.243 0 1 855 82 82 LEU HB2 H 1.995 0 2 856 82 82 LEU HB3 H 1.571 0 2 857 82 82 LEU HD1 H 0.987 0 2 858 82 82 LEU HD2 H 0.990 0 2 859 82 82 LEU HG H 1.862 0 1 860 82 82 LEU C C 178.684 0 1 861 82 82 LEU CA C 56.854 0 1 862 82 82 LEU CB C 42.608 0 1 863 82 82 LEU CD1 C 26.004 0 2 864 82 82 LEU CD2 C 23.646 0 2 865 82 82 LEU CG C 27.177 0 1 866 82 82 LEU N N 119.759 0 1 867 83 83 ALA H H 7.955 0 1 868 83 83 ALA HA H 4.289 0 1 869 83 83 ALA HB H 1.601 0 1 870 83 83 ALA C C 178.581 0 1 871 83 83 ALA CA C 53.854 0 1 872 83 83 ALA CB C 19.017 0 1 873 83 83 ALA N N 121.439 0 1 874 84 84 GLU H H 7.794 0 1 875 84 84 GLU HA H 4.391 0 1 876 84 84 GLU HB2 H 2.270 0 2 877 84 84 GLU HB3 H 2.118 0 2 878 84 84 GLU HG2 H 2.449 0 2 879 84 84 GLU HG3 H 2.521 0 2 880 84 84 GLU C C 176.278 0 1 881 84 84 GLU CA C 56.624 0 1 882 84 84 GLU CB C 30.140 0 1 883 84 84 GLU CG C 35.902 0 1 884 84 84 GLU N N 117.319 0 1 885 85 85 ALA H H 7.864 0 1 886 85 85 ALA HA H 4.470 0 1 887 85 85 ALA HB H 1.567 0 1 888 85 85 ALA C C 176.517 0 1 889 85 85 ALA CA C 52.471 0 1 890 85 85 ALA CB C 19.551 0 1 891 85 85 ALA N N 124.306 0 1 892 86 86 ALA H H 7.979 0 1 893 86 86 ALA HA H 4.222 0 1 894 86 86 ALA HB H 1.479 0 1 895 86 86 ALA CA C 54.247 0 1 896 86 86 ALA CB C 20.114 0 1 897 86 86 ALA N N 129.321 0 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCACB' '3D H(CCO)NH' '2D 13C,15N Filtered NOESY' '2D 13C,15N Filtered TOCSY' stop_ loop_ _Sample_label $13C_15N_labelled_Sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SXH _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 42 1 SXH H2A H 2.581 0 1 2 42 1 SXH H2B H 2.581 0 1 3 42 1 SXH H3A H 1.597 0 1 4 42 1 SXH H3B H 1.597 0 1 5 42 1 SXH H4A H 1.255 0 1 6 42 1 SXH H4B H 1.255 0 1 7 42 1 SXH H5A H 1.255 0 1 8 42 1 SXH H5B H 1.255 0 1 9 42 1 SXH H6A H 0.847 0 1 10 42 1 SXH H6B H 0.847 0 1 11 42 1 SXH H6C H 0.847 0 1 12 42 1 SXH H28A H 3.460 0 2 13 42 1 SXH H28B H 3.868 0 2 14 42 1 SXH H30A H 0.979 0 2 15 42 1 SXH H30B H 0.979 0 2 16 42 1 SXH H30C H 0.979 0 2 17 42 1 SXH H31A H 1.040 0 2 18 42 1 SXH H31B H 1.040 0 2 19 42 1 SXH H31C H 1.040 0 2 20 42 1 SXH H32A H 4.127 0 1 21 42 1 SXH H36A H 8.110 0 1 22 42 1 SXH H37A H 3.587 0 1 23 42 1 SXH H37B H 3.587 0 1 24 42 1 SXH H38A H 2.566 0 1 25 42 1 SXH H38B H 2.566 0 1 26 42 1 SXH H41A H 8.248 0 1 27 42 1 SXH H42A H 3.407 0 1 28 42 1 SXH H42B H 3.407 0 1 29 42 1 SXH H43A H 3.053 0 1 30 42 1 SXH H43B H 3.053 0 1 stop_ save_