data_16203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structures of 3,5-dioxohexyl ACP (a triketide mimic) from the actinorhodin polyketide synthase in Streptomyces coelicolor ; _BMRB_accession_number 16203 _BMRB_flat_file_name bmr16203.str _Entry_type original _Submission_date 2009-03-08 _Accession_date 2009-03-08 _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" 485 "13C chemical shifts" 362 "15N chemical shifts" 92 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' 2009-04-22 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 butyryl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16200 '1H, 13C and 15N NMR assignments for hexanoyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16201 '1H, 13C and 15N NMR assignments for octanoyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 16202 '1H, 13C and 15N NMR assignments for 3-xoxbutyl ACP from the actinorhodin polyketide synthase of Streptomyces coelicolor' 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 . . 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 '3,5-dioxohexyl ACP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '3,5-dioxohexyl ACP' $entity SXD $entity_SXD 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 '3,5-dioxohexyl ACP' _Molecular_mass 9133.160 _Mol_thiol_state 'not present' _Details 'The 42nd residue, SXD is 4'-phosphopantetheine_deriviatised_with_a_3,5-dioxohexyl_group._This_is_a_mimic_for_a_triketide_intermediate' ############################## # 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 16200 "hexanoyl 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 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_SXD _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide _BMRB_code SXD _PDB_code SXD _Molecular_mass 470.475 _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 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 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 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? HO25 HO25 H . 0 . ? HO26 HO26 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 O23 P24 ? ? SING O27 P24 ? ? SING P24 O26 ? ? SING O26 HO26 ? ? SING O27 C28 ? ? SING C29 C28 ? ? SING C28 H28A ? ? SING C28 H28 ? ? SING C31 C29 ? ? SING C32 C29 ? ? SING C29 C30 ? ? SING H30 C30 ? ? SING C30 H30B ? ? SING C30 H30A ? ? SING H31 C31 ? ? SING H31B C31 ? ? SING C31 H31A ? ? SING H32 C32 ? ? SING O33 C32 ? ? SING C32 C34 ? ? SING O33 HO33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING HN36 N36 ? ? SING N36 C37 ? ? SING H37A C37 ? ? SING C37 C38 ? ? SING C37 H37 ? ? SING C39 C38 ? ? SING C38 H38 ? ? SING C38 H38A ? ? SING N41 C39 ? ? DOUB O40 C39 ? ? SING C42 N41 ? ? SING N41 HN41 ? ? SING C43 C42 ? ? SING H42A C42 ? ? SING H42 C42 ? ? SING S1 C43 ? ? SING C43 H43A ? ? SING C43 H43 ? ? SING C1 S1 ? ? SING H1 C1 ? ? SING C1 C2 ? ? SING C1 H1A ? ? SING C3 C2 ? ? SING H2 C2 ? ? SING C2 H2A ? ? SING C4 C3 ? ? DOUB C3 O3 ? ? SING H4A C4 ? ? SING H4 C4 ? ? SING C4 C5 ? ? DOUB C5 O5 ? ? SING C5 C6 ? ? SING H6B C6 ? ? SING H6 C6 ? ? SING C6 H6A ? ? 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 _Details $entity 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor A3(2) actI 'ACP is ORF3 of the actI gene' 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 ; This sequence contains a C17S mutation to prevent dimerisation of the ACP under NMR conditions. 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 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 1 2 'natural abundance' 'potassium phosphate' 20 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 . 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_H(CCO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_labelled_Sample save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_labelled_Sample save_ save_2D_13C,15N_Filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N Filtered NOESY' _Sample_label $13C_15N_labelled_Sample save_ save_2D_13C_F2_Filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F2 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_ ####################### # 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_ _Software_label $Analysis_(CCPN) stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNCO' '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 '3,5-dioxohexyl 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 2 2 ALA HA H 4.282 0 1 2 2 2 ALA HB H 1.648 0 1 3 2 2 ALA C C 173.688 0 1 4 2 2 ALA CA C 51.979 0 1 5 2 2 ALA CB C 19.945 0 1 6 3 3 THR H H 8.665 0 1 7 3 3 THR HA H 4.391 0 1 8 3 3 THR HB H 4.185 0 1 9 3 3 THR HG2 H 1.380 0 1 10 3 3 THR C C 172.903 0 1 11 3 3 THR CA C 62.647 0 1 12 3 3 THR CB C 70.034 0 1 13 3 3 THR CG2 C 22.042 0 1 14 3 3 THR N N 117.525 0 1 15 4 4 LEU H H 8.149 0 1 16 4 4 LEU HA H 4.361 0 1 17 4 4 LEU HB2 H 1.607 0 2 18 4 4 LEU HB3 H 1.482 0 2 19 4 4 LEU HD1 H 0.885 0 2 20 4 4 LEU HD2 H 0.958 0 2 21 4 4 LEU HG H 1.713 0 1 22 4 4 LEU C C 177.237 0 1 23 4 4 LEU CA C 54.728 0 1 24 4 4 LEU CB C 42.686 0 1 25 4 4 LEU CD1 C 23.611 0 2 26 4 4 LEU CD2 C 25.189 0 2 27 4 4 LEU CG C 27.222 0 1 28 4 4 LEU N N 124.429 0 1 29 5 5 LEU H H 9.424 0 1 30 5 5 LEU HA H 4.529 0 1 31 5 5 LEU HB2 H 1.582 0 2 32 5 5 LEU HB3 H 1.372 0 2 33 5 5 LEU HD1 H 0.597 0 2 34 5 5 LEU HD2 H 0.638 0 2 35 5 5 LEU HG H 1.560 0 1 36 5 5 LEU C C 177.935 0 1 37 5 5 LEU CA C 55.471 0 1 38 5 5 LEU CB C 42.775 0 1 39 5 5 LEU CD1 C 25.554 0 2 40 5 5 LEU CD2 C 25.604 0 2 41 5 5 LEU CG C 27.699 0 1 42 5 5 LEU N N 124.426 0 1 43 6 6 THR H H 9.046 0 1 44 6 6 THR HA H 4.769 0 1 45 6 6 THR HB H 4.850 0 1 46 6 6 THR HG2 H 1.415 0 1 47 6 6 THR C C 175.951 0 1 48 6 6 THR CA C 60.024 0 1 49 6 6 THR CB C 72.580 0 1 50 6 6 THR CG2 C 21.624 0 1 51 6 6 THR N N 114.588 0 1 52 7 7 THR H H 8.833 0 1 53 7 7 THR HA H 3.869 0 1 54 7 7 THR HB H 4.319 0 1 55 7 7 THR HG2 H 1.386 0 1 56 7 7 THR C C 176.549 0 1 57 7 7 THR CA C 67.274 0 1 58 7 7 THR CB C 68.696 0 1 59 7 7 THR CG2 C 23.472 0 1 60 7 7 THR N N 115.475 0 1 61 8 8 ASP H H 8.244 0 1 62 8 8 ASP HA H 4.624 0 1 63 8 8 ASP HB2 H 2.712 0 . 64 8 8 ASP HB3 H 2.712 0 2 65 8 8 ASP C C 178.527 0 1 66 8 8 ASP CA C 57.819 0 1 67 8 8 ASP CB C 41.278 0 1 68 8 8 ASP N N 119.927 0 1 69 9 9 ASP H H 7.888 0 1 70 9 9 ASP HA H 4.554 0 1 71 9 9 ASP HB2 H 3.033 0 . 72 9 9 ASP HB3 H 2.695 0 2 73 9 9 ASP C C 179.395 0 1 74 9 9 ASP CA C 57.806 0 1 75 9 9 ASP CB C 41.492 0 1 76 9 9 ASP N N 120.294 0 1 77 10 10 LEU H H 8.058 0 1 78 10 10 LEU HA H 4.213 0 1 79 10 10 LEU HB2 H 2.330 0 . 80 10 10 LEU HB3 H 1.570 0 2 81 10 10 LEU HD1 H 1.046 0 2 82 10 10 LEU HD2 H 1.129 0 2 83 10 10 LEU HG H 1.893 0 1 84 10 10 LEU C C 177.478 0 1 85 10 10 LEU CA C 58.000 0 1 86 10 10 LEU CB C 42.049 0 1 87 10 10 LEU CD1 C 23.592 0 2 88 10 10 LEU CD2 C 27.988 0 2 89 10 10 LEU CG C 27.492 0 1 90 10 10 LEU N N 121.232 0 1 91 11 11 ARG H H 8.839 0 1 92 11 11 ARG HA H 3.523 0 1 93 11 11 ARG HB2 H 2.050 0 2 94 11 11 ARG HB3 H 2.050 0 2 95 11 11 ARG HD2 H 3.228 0 2 96 11 11 ARG HD3 H 3.190 0 2 97 11 11 ARG HE H 7.322 0 1 98 11 11 ARG HG2 H 1.403 0 2 99 11 11 ARG HG3 H 1.163 0 2 100 11 11 ARG C C 177.718 0 1 101 11 11 ARG CA C 60.710 0 1 102 11 11 ARG CB C 30.627 0 1 103 11 11 ARG CD C 43.589 0 1 104 11 11 ARG CG C 27.450 0 1 105 11 11 ARG CZ C 159.530 0 1 106 11 11 ARG N N 119.775 0 1 107 11 11 ARG NE N 83.592 0 1 108 12 12 ARG H H 7.978 0 1 109 12 12 ARG HA H 4.032 0 1 110 12 12 ARG HB2 H 2.030 0 2 111 12 12 ARG HB3 H 2.030 0 2 112 12 12 ARG HD2 H 3.369 0 2 113 12 12 ARG HD3 H 3.317 0 2 114 12 12 ARG HE H 7.515 0 1 115 12 12 ARG HG2 H 1.928 0 2 116 12 12 ARG HG3 H 1.692 0 2 117 12 12 ARG C C 178.395 0 1 118 12 12 ARG CA C 59.785 0 1 119 12 12 ARG CB C 30.390 0 1 120 12 12 ARG CD C 43.631 0 1 121 12 12 ARG CG C 28.298 0 1 122 12 12 ARG CZ C 159.634 0 1 123 12 12 ARG N N 115.507 0 1 124 12 12 ARG NE N 85.024 0 1 125 13 13 ALA H H 7.691 0 1 126 13 13 ALA HA H 4.401 0 1 127 13 13 ALA HB H 1.669 0 1 128 13 13 ALA C C 180.031 0 1 129 13 13 ALA CA C 55.028 0 1 130 13 13 ALA CB C 18.615 0 1 131 13 13 ALA N N 119.815 0 1 132 14 14 LEU H H 8.400 0 1 133 14 14 LEU HA H 4.398 0 1 134 14 14 LEU HB2 H 1.988 0 2 135 14 14 LEU HB3 H 1.437 0 2 136 14 14 LEU HD1 H 0.759 0 2 137 14 14 LEU HD2 H 0.897 0 2 138 14 14 LEU HG H 1.877 0 1 139 14 14 LEU C C 180.436 0 1 140 14 14 LEU CA C 57.607 0 1 141 14 14 LEU CB C 41.918 0 1 142 14 14 LEU CD1 C 23.314 0 2 143 14 14 LEU CD2 C 26.700 0 2 144 14 14 LEU CG C 27.144 0 1 145 14 14 LEU N N 119.050 0 1 146 15 15 VAL H H 8.469 0 1 147 15 15 VAL HA H 3.938 0 1 148 15 15 VAL HB H 2.276 0 1 149 15 15 VAL HG1 H 1.039 0 2 150 15 15 VAL HG2 H 1.118 0 2 151 15 15 VAL C C 178.910 0 1 152 15 15 VAL CA C 65.976 0 1 153 15 15 VAL CB C 32.080 0 1 154 15 15 VAL CG1 C 21.433 0 2 155 15 15 VAL CG2 C 22.681 0 2 156 15 15 VAL N N 120.313 0 1 157 16 16 GLU H H 8.214 0 1 158 16 16 GLU HA H 4.208 0 1 159 16 16 GLU HB2 H 2.263 0 2 160 16 16 GLU HB3 H 2.139 0 2 161 16 16 GLU HG2 H 2.626 0 2 162 16 16 GLU HG3 H 2.391 0 2 163 16 16 GLU C C 178.448 0 1 164 16 16 GLU CA C 59.000 0 1 165 16 16 GLU CB C 29.949 0 1 166 16 16 GLU CG C 36.834 0 1 167 16 16 GLU N N 119.798 0 1 168 17 17 SER H H 7.807 0 1 169 17 17 SER HA H 4.573 0 1 170 17 17 SER HB2 H 4.143 0 2 171 17 17 SER HB3 H 4.058 0 2 172 17 17 SER C C 174.228 0 1 173 17 17 SER CA C 59.798 0 1 174 17 17 SER CB C 64.149 0 1 175 17 17 SER N N 113.691 0 1 176 18 18 ALA H H 7.825 0 1 177 18 18 ALA HA H 4.367 0 1 178 18 18 ALA HB H 1.544 0 1 179 18 18 ALA C C 178.220 0 1 180 18 18 ALA CA C 52.963 0 1 181 18 18 ALA CB C 19.774 0 1 182 18 18 ALA N N 123.229 0 1 183 19 19 GLY H H 8.247 0 1 184 19 19 GLY HA2 H 4.065 0 2 185 19 19 GLY HA3 H 4.065 0 2 186 19 19 GLY C C 174.371 0 1 187 19 19 GLY CA C 45.597 0 1 188 19 19 GLY N N 107.456 0 1 189 20 20 GLU H H 8.491 0 1 190 20 20 GLU HA H 4.472 0 1 191 20 20 GLU HB2 H 2.234 0 2 192 20 20 GLU HB3 H 2.071 0 2 193 20 20 GLU HG2 H 2.402 0 2 194 20 20 GLU HG3 H 2.402 0 2 195 20 20 GLU C C 176.826 0 1 196 20 20 GLU CA C 56.847 0 1 197 20 20 GLU CB C 30.045 0 1 198 20 20 GLU CG C 35.881 0 1 199 20 20 GLU N N 120.451 0 1 200 21 21 THR H H 8.244 0 1 201 21 21 THR HA H 4.517 0 1 202 21 21 THR HB H 4.375 0 1 203 21 21 THR HG2 H 1.246 0 1 204 21 21 THR C C 174.494 0 1 205 21 21 THR CA C 61.816 0 1 206 21 21 THR CB C 70.213 0 1 207 21 21 THR CG2 C 21.586 0 1 208 21 21 THR N N 113.997 0 1 209 22 22 ASP H H 8.489 0 1 210 22 22 ASP HA H 4.722 0 1 211 22 22 ASP HB2 H 2.834 0 2 212 22 22 ASP HB3 H 2.834 0 2 213 22 22 ASP C C 176.844 0 1 214 22 22 ASP CA C 54.763 0 1 215 22 22 ASP CB C 40.993 0 1 216 22 22 ASP N N 122.159 0 1 217 23 23 GLY H H 8.488 0 1 218 23 23 GLY HA2 H 4.075 0 2 219 23 23 GLY HA3 H 4.075 0 2 220 23 23 GLY C C 174.756 0 1 221 23 23 GLY CA C 45.759 0 1 222 23 23 GLY N N 109.348 0 1 223 24 24 THR H H 8.139 0 1 224 24 24 THR HA H 4.332 0 1 225 24 24 THR HB H 4.229 0 1 226 24 24 THR HG2 H 1.281 0 1 227 24 24 THR C C 174.188 0 1 228 24 24 THR CA C 63.073 0 1 229 24 24 THR CB C 69.989 0 1 230 24 24 THR CG2 C 21.687 0 1 231 24 24 THR N N 115.879 0 1 232 25 25 ASP H H 8.608 0 1 233 25 25 ASP HA H 4.713 0 1 234 25 25 ASP HB2 H 2.877 0 2 235 25 25 ASP HB3 H 2.758 0 2 236 25 25 ASP C C 176.172 0 1 237 25 25 ASP CA C 54.504 0 1 238 25 25 ASP CB C 41.023 0 1 239 25 25 ASP N N 123.730 0 1 240 26 26 LEU H H 8.465 0 1 241 26 26 LEU HA H 4.368 0 1 242 26 26 LEU HB2 H 1.449 0 2 243 26 26 LEU HB3 H 1.234 0 2 244 26 26 LEU HD1 H 0.695 0 2 245 26 26 LEU HD2 H 0.803 0 2 246 26 26 LEU HG H 1.581 0 1 247 26 26 LEU C C 176.405 0 1 248 26 26 LEU CA C 54.167 0 1 249 26 26 LEU CB C 41.119 0 1 250 26 26 LEU CD1 C 23.327 0 2 251 26 26 LEU CD2 C 26.279 0 2 252 26 26 LEU CG C 26.750 0 1 253 26 26 LEU N N 123.663 0 1 254 27 27 SER H H 8.230 0 1 255 27 27 SER HA H 4.299 0 1 256 27 27 SER HB2 H 4.033 0 2 257 27 27 SER HB3 H 3.979 0 2 258 27 27 SER C C 175.066 0 1 259 27 27 SER CA C 59.918 0 1 260 27 27 SER CB C 64.220 0 1 261 27 27 SER N N 115.102 0 1 262 28 28 GLY H H 8.562 0 1 263 28 28 GLY HA2 H 4.258 0 2 264 28 28 GLY HA3 H 3.872 0 2 265 28 28 GLY C C 174.224 0 1 266 28 28 GLY CA C 45.356 0 1 267 28 28 GLY N N 111.380 0 1 268 29 29 ASP H H 8.665 0 1 269 29 29 ASP HA H 4.845 0 1 270 29 29 ASP HB2 H 2.889 0 2 271 29 29 ASP HB3 H 2.672 0 2 272 29 29 ASP C C 176.447 0 1 273 29 29 ASP CA C 54.343 0 1 274 29 29 ASP CB C 39.762 0 1 275 29 29 ASP N N 123.219 0 1 276 30 30 PHE H H 8.042 0 1 277 30 30 PHE HA H 4.745 0 1 278 30 30 PHE HB2 H 3.296 0 2 279 30 30 PHE HB3 H 3.015 0 2 280 30 30 PHE HD1 H 7.306 0 3 281 30 30 PHE HD2 H 7.306 0 3 282 30 30 PHE HE1 H 7.215 0 3 283 30 30 PHE HE2 H 7.215 0 3 284 30 30 PHE HZ H 7.347 0 1 285 30 30 PHE C C 175.453 0 1 286 30 30 PHE CA C 57.601 0 1 287 30 30 PHE CB C 40.478 0 1 288 30 30 PHE CD1 C 132.310 0 3 289 30 30 PHE CD2 C 132.310 0 3 290 30 30 PHE CE1 C 130.389 0 3 291 30 30 PHE CE2 C 130.389 0 3 292 30 30 PHE CZ C 128.759 0 1 293 30 30 PHE N N 122.092 0 1 294 31 31 LEU H H 7.517 0 1 295 31 31 LEU HA H 3.308 0 1 296 31 31 LEU HB2 H 1.634 0 2 297 31 31 LEU HB3 H 1.029 0 2 298 31 31 LEU HD1 H 0.459 0 2 299 31 31 LEU HD2 H 0.781 0 2 300 31 31 LEU HG H 1.201 0 1 301 31 31 LEU C C 176.422 0 1 302 31 31 LEU CA C 57.884 0 1 303 31 31 LEU CB C 42.123 0 1 304 31 31 LEU CD1 C 23.729 0 2 305 31 31 LEU CD2 C 25.306 0 2 306 31 31 LEU CG C 26.981 0 1 307 31 31 LEU N N 118.864 0 1 308 32 32 ASP H H 8.059 0 1 309 32 32 ASP HA H 5.048 0 1 310 32 32 ASP HB2 H 3.033 0 2 311 32 32 ASP HB3 H 2.358 0 2 312 32 32 ASP C C 176.006 0 1 313 32 32 ASP CA C 53.792 0 1 314 32 32 ASP CB C 41.765 0 1 315 32 32 ASP N N 111.801 0 1 316 33 33 LEU H H 7.210 0 1 317 33 33 LEU HA H 4.314 0 1 318 33 33 LEU HB2 H 1.777 0 2 319 33 33 LEU HB3 H 1.410 0 2 320 33 33 LEU HD1 H 0.956 0 2 321 33 33 LEU HD2 H 1.065 0 2 322 33 33 LEU HG H 1.780 0 1 323 33 33 LEU C C 174.839 0 1 324 33 33 LEU CA C 54.444 0 1 325 33 33 LEU CB C 42.446 0 1 326 33 33 LEU CD1 C 22.400 0 2 327 33 33 LEU CD2 C 26.163 0 2 328 33 33 LEU CG C 26.909 0 1 329 33 33 LEU N N 122.074 0 1 330 34 34 ARG H H 8.466 0 1 331 34 34 ARG HA H 4.732 0 1 332 34 34 ARG HB2 H 2.180 0 2 333 34 34 ARG HB3 H 1.860 0 2 334 34 34 ARG HD2 H 3.448 0 2 335 34 34 ARG HD3 H 3.350 0 2 336 34 34 ARG HE H 8.011 0 1 337 34 34 ARG HG2 H 1.942 0 2 338 34 34 ARG HG3 H 1.625 0 2 339 34 34 ARG C C 179.766 0 1 340 34 34 ARG CA C 55.502 0 1 341 34 34 ARG CB C 30.094 0 1 342 34 34 ARG CD C 43.537 0 1 343 34 34 ARG CG C 28.386 0 1 344 34 34 ARG CZ C 159.952 0 1 345 34 34 ARG N N 116.209 0 1 346 34 34 ARG NE N 85.093 0 1 347 35 35 PHE H H 8.451 0 1 348 35 35 PHE HA H 4.381 0 1 349 35 35 PHE HB2 H 3.604 0 2 350 35 35 PHE HB3 H 3.095 0 2 351 35 35 PHE HD1 H 7.121 0 3 352 35 35 PHE HD2 H 7.121 0 3 353 35 35 PHE HE1 H 6.930 0 3 354 35 35 PHE HE2 H 6.930 0 3 355 35 35 PHE HZ H 6.900 0 1 356 35 35 PHE C C 178.731 0 1 357 35 35 PHE CA C 63.118 0 1 358 35 35 PHE CB C 37.951 0 1 359 35 35 PHE CD1 C 131.074 0 3 360 35 35 PHE CD2 C 131.074 0 3 361 35 35 PHE CE1 C 130.950 0 3 362 35 35 PHE CE2 C 130.950 0 3 363 35 35 PHE CZ C 127.646 0 1 364 35 35 PHE N N 123.203 0 1 365 36 36 GLU H H 9.549 0 1 366 36 36 GLU HA H 4.356 0 1 367 36 36 GLU HB2 H 2.262 0 2 368 36 36 GLU HB3 H 2.133 0 2 369 36 36 GLU HG2 H 2.489 0 2 370 36 36 GLU HG3 H 2.489 0 2 371 36 36 GLU C C 178.573 0 1 372 36 36 GLU CA C 59.160 0 1 373 36 36 GLU CB C 29.489 0 1 374 36 36 GLU CG C 35.780 0 1 375 36 36 GLU N N 117.081 0 1 376 37 37 ASP H H 7.550 0 1 377 37 37 ASP HA H 4.810 0 1 378 37 37 ASP HB2 H 3.087 0 2 379 37 37 ASP HB3 H 2.993 0 2 380 37 37 ASP C C 177.920 0 1 381 37 37 ASP CA C 56.490 0 1 382 37 37 ASP CB C 41.389 0 1 383 37 37 ASP N N 118.284 0 1 384 38 38 ILE H H 7.717 0 1 385 38 38 ILE HA H 4.669 0 1 386 38 38 ILE HB H 2.460 0 1 387 38 38 ILE HD1 H 0.874 0 1 388 38 38 ILE HG12 H 1.827 0 2 389 38 38 ILE HG13 H 1.548 0 2 390 38 38 ILE HG2 H 1.062 0 1 391 38 38 ILE C C 176.054 0 1 392 38 38 ILE CA C 61.991 0 1 393 38 38 ILE CB C 38.698 0 1 394 38 38 ILE CD1 C 13.954 0 1 395 38 38 ILE CG1 C 27.320 0 1 396 38 38 ILE CG2 C 18.744 0 1 397 38 38 ILE N N 112.834 0 1 398 39 39 GLY H H 7.717 0 1 399 39 39 GLY HA2 H 4.264 0 2 400 39 39 GLY HA3 H 3.880 0 2 401 39 39 GLY C C 174.472 0 1 402 39 39 GLY CA C 46.416 0 1 403 39 39 GLY N N 107.008 0 1 404 40 40 TYR H H 8.068 0 1 405 40 40 TYR HA H 4.585 0 1 406 40 40 TYR HB2 H 3.007 0 2 407 40 40 TYR HB3 H 2.782 0 2 408 40 40 TYR HD1 H 6.972 0 3 409 40 40 TYR HD2 H 6.972 0 3 410 40 40 TYR HE1 H 6.755 0 3 411 40 40 TYR HE2 H 6.755 0 3 412 40 40 TYR C C 174.393 0 1 413 40 40 TYR CA C 58.198 0 1 414 40 40 TYR CB C 40.346 0 1 415 40 40 TYR CD1 C 131.927 0 3 416 40 40 TYR CD2 C 131.927 0 3 417 40 40 TYR CE1 C 118.039 0 3 418 40 40 TYR CE2 C 118.039 0 3 419 40 40 TYR N N 121.614 0 1 420 41 41 ASP H H 7.964 0 1 421 41 41 ASP HA H 4.747 0 1 422 41 41 ASP HB2 H 3.292 0 2 423 41 41 ASP HB3 H 2.843 0 2 424 41 41 ASP C C 175.763 0 1 425 41 41 ASP CA C 52.604 0 1 426 41 41 ASP CB C 41.832 0 1 427 41 41 ASP N N 123.501 0 1 428 42 42 SER H H 8.917 0 1 429 42 42 SER HA H 4.263 0 1 430 42 42 SER HB2 H 4.181 0 2 431 42 42 SER HB3 H 4.348 0 2 432 42 42 SER C C 176.031 0 1 433 42 42 SER CA C 60.577 0 1 434 42 42 SER CB C 65.904 0 1 435 42 42 SER N N 113.774 0 1 436 43 43 LEU H H 7.770 0 1 437 43 43 LEU HA H 4.269 0 1 438 43 43 LEU HB2 H 1.885 0 2 439 43 43 LEU HB3 H 1.831 0 2 440 43 43 LEU HD1 H 1.009 0 2 441 43 43 LEU HD2 H 1.057 0 2 442 43 43 LEU HG H 1.746 0 1 443 43 43 LEU C C 179.095 0 1 444 43 43 LEU CA C 58.477 0 1 445 43 43 LEU CB C 41.161 0 1 446 43 43 LEU CD1 C 24.708 0 2 447 43 43 LEU CD2 C 24.667 0 2 448 43 43 LEU CG C 27.386 0 1 449 43 43 LEU N N 123.934 0 1 450 44 44 ALA H H 8.155 0 1 451 44 44 ALA HA H 4.319 0 1 452 44 44 ALA HB H 1.527 0 1 453 44 44 ALA C C 181.887 0 1 454 44 44 ALA CA C 55.109 0 1 455 44 44 ALA CB C 18.502 0 1 456 44 44 ALA N N 123.199 0 1 457 45 45 LEU H H 8.461 0 1 458 45 45 LEU HA H 3.901 0 1 459 45 45 LEU HB2 H 1.599 0 2 460 45 45 LEU HB3 H 1.542 0 2 461 45 45 LEU HD1 H 0.200 0 2 462 45 45 LEU HD2 H 0.367 0 2 463 45 45 LEU HG H 1.361 0 1 464 45 45 LEU C C 178.481 0 1 465 45 45 LEU CA C 58.444 0 1 466 45 45 LEU CB C 41.725 0 1 467 45 45 LEU CD1 C 23.279 0 2 468 45 45 LEU CD2 C 23.832 0 2 469 45 45 LEU CG C 27.034 0 1 470 45 45 LEU N N 121.246 0 1 471 46 46 MET H H 8.243 0 1 472 46 46 MET HA H 4.260 0 1 473 46 46 MET HB2 H 2.325 0 2 474 46 46 MET HB3 H 2.325 0 2 475 46 46 MET HG2 H 2.846 0 2 476 46 46 MET HG3 H 2.755 0 2 477 46 46 MET C C 179.720 0 1 478 46 46 MET CA C 58.863 0 1 479 46 46 MET CB C 32.073 0 1 480 46 46 MET CG C 32.369 0 1 481 46 46 MET N N 119.423 0 1 482 47 47 GLU H H 8.485 0 1 483 47 47 GLU HA H 4.236 0 1 484 47 47 GLU HB2 H 2.344 0 2 485 47 47 GLU HB3 H 2.209 0 2 486 47 47 GLU HG2 H 2.598 0 2 487 47 47 GLU HG3 H 2.456 0 2 488 47 47 GLU C C 179.281 0 1 489 47 47 GLU CA C 59.416 0 1 490 47 47 GLU CB C 29.210 0 1 491 47 47 GLU CG C 35.754 0 1 492 47 47 GLU N N 120.824 0 1 493 48 48 THR H H 8.321 0 1 494 48 48 THR HA H 3.957 0 1 495 48 48 THR HB H 4.418 0 1 496 48 48 THR HG2 H 1.124 0 1 497 48 48 THR C C 176.292 0 1 498 48 48 THR CA C 67.943 0 1 499 48 48 THR CB C 68.518 0 1 500 48 48 THR CG2 C 20.662 0 1 501 48 48 THR N N 118.577 0 1 502 49 49 ALA H H 8.741 0 1 503 49 49 ALA HA H 3.956 0 1 504 49 49 ALA HB H 1.532 0 1 505 49 49 ALA C C 178.629 0 1 506 49 49 ALA CA C 56.296 0 1 507 49 49 ALA CB C 17.459 0 1 508 49 49 ALA N N 123.645 0 1 509 50 50 ALA H H 8.203 0 1 510 50 50 ALA HA H 4.270 0 1 511 50 50 ALA HB H 1.651 0 1 512 50 50 ALA C C 181.268 0 1 513 50 50 ALA CA C 55.468 0 1 514 50 50 ALA CB C 18.058 0 1 515 50 50 ALA N N 119.579 0 1 516 51 51 ARG H H 8.121 0 1 517 51 51 ARG HA H 4.241 0 1 518 51 51 ARG HB2 H 2.198 0 2 519 51 51 ARG HB3 H 2.031 0 2 520 51 51 ARG HD2 H 3.446 0 2 521 51 51 ARG HD3 H 3.303 0 2 522 51 51 ARG HE H 7.566 0 1 523 51 51 ARG HG2 H 1.966 0 2 524 51 51 ARG HG3 H 1.736 0 2 525 51 51 ARG C C 179.768 0 1 526 51 51 ARG CA C 59.649 0 1 527 51 51 ARG CB C 30.391 0 1 528 51 51 ARG CD C 43.644 0 1 529 51 51 ARG CG C 28.353 0 1 530 51 51 ARG CZ C 159.676 0 1 531 51 51 ARG N N 119.627 0 1 532 51 51 ARG NE N 84.821 0 1 533 52 52 LEU H H 8.419 0 1 534 52 52 LEU HA H 4.314 0 1 535 52 52 LEU HB2 H 2.224 0 2 536 52 52 LEU HB3 H 1.439 0 2 537 52 52 LEU HD1 H 0.864 0 2 538 52 52 LEU HD2 H 1.038 0 2 539 52 52 LEU HG H 2.046 0 1 540 52 52 LEU C C 179.150 0 1 541 52 52 LEU CA C 58.244 0 1 542 52 52 LEU CB C 42.617 0 1 543 52 52 LEU CD1 C 26.414 0 2 544 52 52 LEU CD2 C 23.630 0 2 545 52 52 LEU CG C 26.695 0 1 546 52 52 LEU N N 120.409 0 1 547 53 53 GLU H H 8.949 0 1 548 53 53 GLU HA H 4.111 0 1 549 53 53 GLU HB2 H 2.478 0 2 550 53 53 GLU HB3 H 2.364 0 2 551 53 53 GLU HG2 H 2.760 0 2 552 53 53 GLU HG3 H 2.333 0 2 553 53 53 GLU C C 179.392 0 1 554 53 53 GLU CA C 60.224 0 1 555 53 53 GLU CB C 29.198 0 1 556 53 53 GLU CG C 34.966 0 1 557 53 53 GLU N N 119.484 0 1 558 54 54 SER H H 8.020 0 1 559 54 54 SER HA H 4.380 0 1 560 54 54 SER HB2 H 4.108 0 2 561 54 54 SER HB3 H 4.108 0 2 562 54 54 SER C C 176.890 0 1 563 54 54 SER CA C 61.074 0 1 564 54 54 SER CB C 63.292 0 1 565 54 54 SER N N 112.838 0 1 566 55 55 ARG H H 8.083 0 1 567 55 55 ARG HA H 4.096 0 1 568 55 55 ARG HB2 H 1.888 0 2 569 55 55 ARG HB3 H 1.596 0 2 570 55 55 ARG HD2 H 3.096 0 2 571 55 55 ARG HD3 H 3.010 0 2 572 55 55 ARG HE H 7.183 0 1 573 55 55 ARG HG2 H 1.358 0 2 574 55 55 ARG HG3 H 0.967 0 2 575 55 55 ARG C C 177.834 0 1 576 55 55 ARG CA C 58.864 0 1 577 55 55 ARG CB C 30.840 0 1 578 55 55 ARG CD C 43.526 0 1 579 55 55 ARG CG C 26.970 0 1 580 55 55 ARG CZ C 159.990 0 1 581 55 55 ARG N N 120.554 0 1 582 55 55 ARG NE N 84.829 0 1 583 56 56 TYR H H 8.146 0 1 584 56 56 TYR HA H 4.696 0 1 585 56 56 TYR HB2 H 3.455 0 2 586 56 56 TYR HB3 H 2.797 0 2 587 56 56 TYR HD1 H 7.437 0 3 588 56 56 TYR HD2 H 7.437 0 3 589 56 56 TYR HE1 H 6.816 0 3 590 56 56 TYR HE2 H 6.816 0 3 591 56 56 TYR C C 176.029 0 1 592 56 56 TYR CA C 59.125 0 1 593 56 56 TYR CB C 39.410 0 1 594 56 56 TYR CD1 C 132.852 0 3 595 56 56 TYR CD2 C 132.852 0 3 596 56 56 TYR CE1 C 118.025 0 3 597 56 56 TYR CE2 C 118.025 0 3 598 56 56 TYR N N 113.369 0 1 599 57 57 GLY H H 7.982 0 1 600 57 57 GLY HA2 H 4.094 0 2 601 57 57 GLY HA3 H 4.094 0 2 602 57 57 GLY C C 174.579 0 1 603 57 57 GLY CA C 47.348 0 1 604 57 57 GLY N N 109.504 0 1 605 58 58 VAL H H 7.465 0 1 606 58 58 VAL HA H 4.674 0 1 607 58 58 VAL HB H 2.141 0 1 608 58 58 VAL HG1 H 0.921 0 2 609 58 58 VAL HG2 H 0.972 0 2 610 58 58 VAL C C 174.011 0 1 611 58 58 VAL CA C 59.385 0 1 612 58 58 VAL CB C 34.698 0 1 613 58 58 VAL CG1 C 19.532 0 2 614 58 58 VAL CG2 C 21.569 0 2 615 58 58 VAL N N 112.267 0 1 616 59 59 SER H H 8.478 0 1 617 59 59 SER HA H 4.824 0 1 618 59 59 SER HB2 H 3.806 0 2 619 59 59 SER HB3 H 3.756 0 2 620 59 59 SER C C 173.627 0 1 621 59 59 SER CA C 57.235 0 1 622 59 59 SER CB C 64.244 0 1 623 59 59 SER N N 116.878 0 1 624 60 60 ILE H H 8.299 0 1 625 60 60 ILE HA H 4.654 0 1 626 60 60 ILE HB H 1.807 0 1 627 60 60 ILE HD1 H 0.855 0 1 628 60 60 ILE HG12 H 1.508 0 2 629 60 60 ILE HG13 H 1.111 0 2 630 60 60 ILE HG2 H 1.023 0 1 631 60 60 ILE CA C 57.814 0 1 632 60 60 ILE CB C 40.396 0 1 633 60 60 ILE CD1 C 13.917 0 1 634 60 60 ILE CG1 C 27.161 0 1 635 60 60 ILE CG2 C 17.450 0 1 636 60 60 ILE N N 125.718 0 1 637 61 61 PRO HA H 4.527 0 1 638 61 61 PRO HB2 H 2.543 0 2 639 61 61 PRO HB3 H 2.055 0 2 640 61 61 PRO HD2 H 4.015 0 2 641 61 61 PRO HD3 H 3.568 0 2 642 61 61 PRO HG2 H 2.131 0 2 643 61 61 PRO HG3 H 2.131 0 2 644 61 61 PRO C C 177.507 0 1 645 61 61 PRO CA C 63.617 0 1 646 61 61 PRO CB C 32.704 0 1 647 61 61 PRO CD C 51.462 0 1 648 61 61 PRO CG C 27.941 0 1 649 62 62 ASP H H 8.826 0 1 650 62 62 ASP HA H 4.464 0 1 651 62 62 ASP HB2 H 2.839 0 2 652 62 62 ASP HB3 H 2.751 0 2 653 62 62 ASP C C 177.170 0 1 654 62 62 ASP CA C 57.026 0 1 655 62 62 ASP CB C 40.587 0 1 656 62 62 ASP N N 123.277 0 1 657 63 63 ASP H H 8.601 0 1 658 63 63 ASP HA H 4.536 0 1 659 63 63 ASP HB2 H 2.841 0 2 660 63 63 ASP HB3 H 2.733 0 2 661 63 63 ASP C C 177.249 0 1 662 63 63 ASP CA C 54.847 0 1 663 63 63 ASP CB C 39.604 0 1 664 63 63 ASP N N 116.634 0 1 665 64 64 VAL H H 7.388 0 1 666 64 64 VAL HA H 3.807 0 1 667 64 64 VAL HB H 2.227 0 1 668 64 64 VAL HG1 H 0.972 0 2 669 64 64 VAL HG2 H 1.026 0 2 670 64 64 VAL C C 177.402 0 1 671 64 64 VAL CA C 65.089 0 1 672 64 64 VAL CB C 32.309 0 1 673 64 64 VAL CG1 C 21.099 0 2 674 64 64 VAL CG2 C 21.985 0 2 675 64 64 VAL N N 118.753 0 1 676 65 65 ALA H H 8.257 0 1 677 65 65 ALA HA H 3.990 0 1 678 65 65 ALA HB H 1.398 0 1 679 65 65 ALA C C 177.952 0 1 680 65 65 ALA CA C 55.104 0 1 681 65 65 ALA CB C 18.408 0 1 682 65 65 ALA N N 122.147 0 1 683 66 66 GLY H H 8.020 0 1 684 66 66 GLY HA2 H 4.132 0 2 685 66 66 GLY HA3 H 3.894 0 2 686 66 66 GLY C C 174.358 0 1 687 66 66 GLY CA C 45.842 0 1 688 66 66 GLY N N 100.364 0 1 689 67 67 ARG H H 7.503 0 1 690 67 67 ARG HA H 4.629 0 1 691 67 67 ARG HB2 H 2.074 0 2 692 67 67 ARG HB3 H 1.862 0 2 693 67 67 ARG HD2 H 3.259 0 2 694 67 67 ARG HD3 H 3.259 0 2 695 67 67 ARG HE H 7.415 0 1 696 67 67 ARG HG2 H 1.750 0 2 697 67 67 ARG HG3 H 1.750 0 2 698 67 67 ARG C C 176.419 0 1 699 67 67 ARG CA C 55.756 0 1 700 67 67 ARG CB C 31.978 0 1 701 67 67 ARG CD C 43.815 0 1 702 67 67 ARG CG C 27.440 0 1 703 67 67 ARG CZ C 159.705 0 1 704 67 67 ARG N N 116.635 0 1 705 67 67 ARG NE N 85.046 0 1 706 68 68 VAL H H 7.290 0 1 707 68 68 VAL HA H 4.481 0 1 708 68 68 VAL HB H 2.403 0 1 709 68 68 VAL HG1 H 1.124 0 2 710 68 68 VAL HG2 H 1.210 0 2 711 68 68 VAL C C 175.101 0 1 712 68 68 VAL CA C 61.637 0 1 713 68 68 VAL CB C 33.557 0 1 714 68 68 VAL CG1 C 23.224 0 2 715 68 68 VAL CG2 C 20.334 0 2 716 68 68 VAL N N 114.383 0 1 717 69 69 ASP H H 9.149 0 1 718 69 69 ASP HA H 5.267 0 1 719 69 69 ASP HB2 H 3.008 0 2 720 69 69 ASP HB3 H 2.877 0 2 721 69 69 ASP C C 176.838 0 1 722 69 69 ASP CA C 55.719 0 1 723 69 69 ASP CB C 44.261 0 1 724 69 69 ASP N N 120.766 0 1 725 70 70 THR H H 7.471 0 1 726 70 70 THR HA H 4.945 0 1 727 70 70 THR HB H 4.628 0 1 728 70 70 THR HG2 H 1.077 0 1 729 70 70 THR CA C 57.775 0 1 730 70 70 THR CB C 71.474 0 1 731 70 70 THR CG2 C 21.662 0 1 732 70 70 THR N N 108.037 0 1 733 71 71 PRO HA H 4.231 0 1 734 71 71 PRO HB2 H 2.252 0 2 735 71 71 PRO HB3 H 2.016 0 2 736 71 71 PRO HD2 H 4.031 0 2 737 71 71 PRO HD3 H 2.800 0 2 738 71 71 PRO HG2 H 2.189 0 2 739 71 71 PRO HG3 H 1.330 0 2 740 71 71 PRO C C 177.352 0 1 741 71 71 PRO CA C 65.825 0 1 742 71 71 PRO CB C 32.639 0 1 743 71 71 PRO CD C 51.888 0 1 744 71 71 PRO CG C 26.731 0 1 745 72 72 ARG H H 8.995 0 1 746 72 72 ARG HA H 3.610 0 1 747 72 72 ARG HB2 H 1.866 0 2 748 72 72 ARG HB3 H 1.608 0 2 749 72 72 ARG HD2 H 3.496 0 2 750 72 72 ARG HD3 H 3.019 0 2 751 72 72 ARG HE H 9.071 0 1 752 72 72 ARG HG2 H 1.664 0 2 753 72 72 ARG HG3 H 1.515 0 2 754 72 72 ARG HH11 H 6.891 0 2 755 72 72 ARG HH12 H 6.891 0 2 756 72 72 ARG HH21 H 6.891 0 2 757 72 72 ARG HH22 H 6.891 0 2 758 72 72 ARG C C 177.584 0 1 759 72 72 ARG CA C 60.294 0 1 760 72 72 ARG CB C 30.470 0 1 761 72 72 ARG CD C 42.918 0 1 762 72 72 ARG CG C 27.589 0 1 763 72 72 ARG CZ C 159.420 0 1 764 72 72 ARG N N 117.693 0 1 765 72 72 ARG NE N 83.487 0 1 766 72 72 ARG NH1 N 71.222 0 2 767 72 72 ARG NH2 N 71.222 0 2 768 73 73 GLU H H 7.831 0 1 769 73 73 GLU HA H 4.241 0 1 770 73 73 GLU HB2 H 2.466 0 2 771 73 73 GLU HB3 H 2.272 0 2 772 73 73 GLU HG2 H 2.642 0 2 773 73 73 GLU HG3 H 2.494 0 2 774 73 73 GLU C C 180.116 0 1 775 73 73 GLU CA C 59.195 0 1 776 73 73 GLU CB C 30.079 0 1 777 73 73 GLU CG C 36.554 0 1 778 73 73 GLU N N 116.556 0 1 779 74 74 LEU H H 7.716 0 1 780 74 74 LEU HA H 4.311 0 1 781 74 74 LEU HB2 H 2.429 0 2 782 74 74 LEU HB3 H 1.703 0 2 783 74 74 LEU HD1 H 1.065 0 2 784 74 74 LEU HD2 H 1.065 0 2 785 74 74 LEU HG H 0.981 0 1 786 74 74 LEU C C 176.983 0 1 787 74 74 LEU CA C 58.213 0 1 788 74 74 LEU CB C 42.238 0 1 789 74 74 LEU CD1 C 22.541 0 2 790 74 74 LEU CD2 C 22.541 0 2 791 74 74 LEU CG C 26.345 0 1 792 74 74 LEU N N 120.418 0 1 793 75 75 LEU H H 8.740 0 1 794 75 75 LEU HA H 3.896 0 1 795 75 75 LEU HB2 H 2.192 0 2 796 75 75 LEU HB3 H 1.550 0 2 797 75 75 LEU HD1 H 0.796 0 2 798 75 75 LEU HD2 H 0.876 0 2 799 75 75 LEU HG H 1.694 0 1 800 75 75 LEU C C 178.100 0 1 801 75 75 LEU CA C 58.519 0 1 802 75 75 LEU CB C 42.351 0 1 803 75 75 LEU CD1 C 24.788 0 2 804 75 75 LEU CD2 C 26.454 0 2 805 75 75 LEU CG C 26.445 0 1 806 75 75 LEU N N 121.100 0 1 807 76 76 ASP H H 8.685 0 1 808 76 76 ASP HA H 4.487 0 1 809 76 76 ASP HB2 H 2.776 0 2 810 76 76 ASP HB3 H 2.714 0 2 811 76 76 ASP C C 180.039 0 1 812 76 76 ASP CA C 57.026 0 1 813 76 76 ASP CB C 39.958 0 1 814 76 76 ASP N N 117.539 0 1 815 77 77 LEU H H 8.001 0 1 816 77 77 LEU HA H 4.274 0 1 817 77 77 LEU HB2 H 2.029 0 2 818 77 77 LEU HB3 H 1.923 0 2 819 77 77 LEU HD1 H 0.961 0 2 820 77 77 LEU HD2 H 0.961 0 2 821 77 77 LEU HG H 1.828 0 1 822 77 77 LEU C C 179.848 0 1 823 77 77 LEU CA C 58.436 0 1 824 77 77 LEU CB C 42.843 0 1 825 77 77 LEU CD1 C 25.239 0 2 826 77 77 LEU CD2 C 25.239 0 2 827 77 77 LEU CG C 27.105 0 1 828 77 77 LEU N N 122.932 0 1 829 78 78 ILE H H 8.286 0 1 830 78 78 ILE HA H 3.744 0 1 831 78 78 ILE HB H 1.937 0 1 832 78 78 ILE HD1 H 0.803 0 1 833 78 78 ILE HG12 H 1.749 0 2 834 78 78 ILE HG13 H 1.269 0 2 835 78 78 ILE HG2 H 0.881 0 1 836 78 78 ILE C C 177.672 0 1 837 78 78 ILE CA C 64.732 0 1 838 78 78 ILE CB C 37.464 0 1 839 78 78 ILE CD1 C 13.377 0 1 840 78 78 ILE CG1 C 28.941 0 1 841 78 78 ILE CG2 C 17.479 0 1 842 78 78 ILE N N 119.786 0 1 843 79 79 ASN H H 8.880 0 1 844 79 79 ASN HA H 4.908 0 1 845 79 79 ASN HB2 H 3.092 0 2 846 79 79 ASN HB3 H 2.773 0 2 847 79 79 ASN HD21 H 7.326 0 2 848 79 79 ASN HD22 H 7.670 0 2 849 79 79 ASN C C 179.419 0 1 850 79 79 ASN CA C 55.416 0 1 851 79 79 ASN CB C 37.268 0 1 852 79 79 ASN N N 117.885 0 1 853 79 79 ASN ND2 N 107.723 0 1 854 80 80 GLY H H 8.412 0 1 855 80 80 GLY HA2 H 4.027 0 2 856 80 80 GLY HA3 H 4.027 0 2 857 80 80 GLY C C 175.709 0 1 858 80 80 GLY CA C 47.077 0 1 859 80 80 GLY N N 110.055 0 1 860 81 81 ALA H H 7.590 0 1 861 81 81 ALA HA H 4.462 0 1 862 81 81 ALA HB H 1.631 0 1 863 81 81 ALA C C 180.477 0 1 864 81 81 ALA CA C 54.242 0 1 865 81 81 ALA CB C 18.650 0 1 866 81 81 ALA N N 124.020 0 1 867 82 82 LEU H H 8.274 0 1 868 82 82 LEU HA H 4.219 0 1 869 82 82 LEU HB2 H 2.009 0 2 870 82 82 LEU HB3 H 1.561 0 2 871 82 82 LEU HD1 H 0.986 0 2 872 82 82 LEU HD2 H 0.986 0 2 873 82 82 LEU HG H 1.846 0 1 874 82 82 LEU C C 178.756 0 1 875 82 82 LEU CA C 56.924 0 1 876 82 82 LEU CB C 42.615 0 1 877 82 82 LEU CD1 C 26.080 0 2 878 82 82 LEU CD2 C 23.817 0 2 879 82 82 LEU CG C 27.145 0 1 880 82 82 LEU N N 119.875 0 1 881 83 83 ALA H H 7.956 0 1 882 83 83 ALA HA H 4.285 0 1 883 83 83 ALA HB H 1.604 0 1 884 83 83 ALA C C 178.658 0 1 885 83 83 ALA CA C 53.959 0 1 886 83 83 ALA CB C 18.917 0 1 887 83 83 ALA N N 121.340 0 1 888 84 84 GLU H H 7.756 0 1 889 84 84 GLU HA H 4.389 0 1 890 84 84 GLU HB2 H 2.274 0 2 891 84 84 GLU HB3 H 2.124 0 2 892 84 84 GLU HG2 H 2.530 0 2 893 84 84 GLU HG3 H 2.461 0 2 894 84 84 GLU C C 176.307 0 1 895 84 84 GLU CA C 56.640 0 1 896 84 84 GLU CB C 30.165 0 1 897 84 84 GLU CG C 35.963 0 1 898 84 84 GLU N N 117.118 0 1 899 85 85 ALA H H 7.835 0 1 900 85 85 ALA HA H 4.475 0 1 901 85 85 ALA HB H 1.572 0 1 902 85 85 ALA C C 176.524 0 1 903 85 85 ALA CA C 52.512 0 1 904 85 85 ALA CB C 19.492 0 1 905 85 85 ALA N N 124.167 0 1 906 86 86 ALA H H 7.968 0 1 907 86 86 ALA HA H 4.225 0 1 908 86 86 ALA HB H 1.483 0 1 909 86 86 ALA CA C 54.255 0 1 910 86 86 ALA CB C 20.070 0 1 911 86 86 ALA N N 129.228 0 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis_(CCPN) stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNCO' '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 SXD _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 SXD H1A H 2.847 0 1 2 42 1 SXD H1B H 2.847 0 1 3 42 1 SXD H2A H 3.025 0 1 4 42 1 SXD H2B H 3.025 0 1 5 42 1 SXD H4A H 3.943 0 1 6 42 1 SXD H4B H 3.943 0 1 7 42 1 SXD H6A H 2.358 0 1 8 42 1 SXD H6B H 2.358 0 1 9 42 1 SXD H6C H 2.358 0 1 10 42 1 SXD H28A H 3.464 0 2 11 42 1 SXD H28B H 3.907 0 2 12 42 1 SXD H30A H 0.939 0 1 13 42 1 SXD H30B H 0.939 0 2 14 42 1 SXD H30C H 0.939 0 2 15 42 1 SXD H31A H 1.077 0 2 16 42 1 SXD H31B H 1.077 0 2 17 42 1 SXD H31C H 1.077 0 2 18 42 1 SXD H32A H 4.119 0 1 19 42 1 SXD H36A H 8.112 0 1 20 42 1 SXD H37A H 3.574 0 2 21 42 1 SXD H37B H 3.632 0 2 22 42 1 SXD H38A H 2.592 0 1 23 42 1 SXD H38B H 2.592 0 1 24 42 1 SXD H41A H 8.267 0 1 25 42 1 SXD H42A H 3.469 0 1 26 42 1 SXD H42B H 3.469 0 1 27 42 1 SXD H43A H 2.762 0 1 28 42 1 SXD H43B H 2.762 0 1 stop_ save_