data_25284 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor ; _BMRB_accession_number 25284 _BMRB_flat_file_name bmr25284.str _Entry_type original _Submission_date 2014-10-15 _Accession_date 2014-10-15 _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 Dong Xu . . 2 Bailey Christopher . . 3 Williams Christopher . . 4 Crosby John . . 5 Simpson Thomas J. . 6 Willis Christine L. . 7 Crump Matthew P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 455 "13C chemical shifts" 339 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25287 '5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein' stop_ _Original_release_date 2015-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dong Xu . . 2 Bailey Christopher . . 3 Williams Christopher . . 4 Crosby John . . 5 Simpson Thomas J. . 6 Willis Christine L. . 7 Crump Matthew P. . stop_ _Journal_abbreviation 'Org. Biomol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity SDO $entity_SDO 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 entity _Molecular_mass 9133.160 _Mol_thiol_state 'not present' _Details 'SDO is 3,7-dioxo-octyl ester; early stage polyketide mimic covalently bound to the Streptomyces coelicolor actinorhodin ACP.' ############################## # 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 2015-11-25 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 1.20e-49 BMRB 15659 act_ACP 100.00 86 100.00 100.00 1.20e-49 BMRB 16196 "acetyl Actinorhodin Acyl Carrier" 100.00 86 100.00 100.00 1.20e-49 BMRB 16197 "malonyl ACP" 100.00 86 100.00 100.00 1.20e-49 BMRB 16199 butyryl-ACP 100.00 86 100.00 100.00 1.20e-49 BMRB 16200 "hexanoyl ACP" 100.00 86 100.00 100.00 1.20e-49 BMRB 16201 "octanoyl ACP" 100.00 86 100.00 100.00 1.20e-49 BMRB 16202 3-oxo-butyl-ACP 100.00 86 100.00 100.00 1.20e-49 BMRB 16203 "3,5-dioxohexyl ACP" 100.00 86 100.00 100.00 1.20e-49 BMRB 25287 entity 100.00 86 100.00 100.00 1.20e-49 PDB 1AF8 "Actinorhodin Polyketide Synthase Acyl Carrier Protein From Streptomyces Coelicolor A3(2), Nmr, 24 Structures" 100.00 86 98.84 98.84 4.90e-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 4.90e-49 PDB 2K0X "The Actinorhodin Holo Acyl Carrier Protein From S. Coelicolor" 100.00 86 100.00 100.00 1.20e-49 PDB 2K0Y "The Actinorhodin Apo Acyl Carrier Protein From S. Coelicolor" 100.00 86 100.00 100.00 1.20e-49 PDB 2KG6 "Solution Structure Of The Acetyl Actinorhodin Acyl Carrier Protein From Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.20e-49 PDB 2KG8 "Nmr Solution Structures Of Malonyl Acp From The Actinorhodin Polyketide Synthase In Streptomyces Coelicolor" 100.00 86 100.00 100.00 1.20e-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 1.20e-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 1.20e-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 1.20e-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 1.20e-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 1.20e-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 1.20e-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 1.20e-49 EMBL CAA45045 "Acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.90e-49 EMBL CAC44202 "actinorhodin polyketide synthase acyl carrier protein [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.90e-49 GB AIJ13577 "actinorhodin polyketide synthase ACP [Streptomyces lividans TK24]" 100.00 86 98.84 98.84 4.90e-49 GB EFD66960 "acyl carrier protein [Streptomyces lividans TK24]" 100.00 86 98.84 98.84 4.90e-49 GB EOY50075 "Acyl carrier protein [Streptomyces lividans 1326]" 100.00 86 98.84 98.84 4.90e-49 GB KKD13304 "actinorhodin polyketide synthase acyl carrier protein [Streptomyces sp. WM6391]" 100.00 86 98.84 98.84 4.90e-49 REF NP_629239 "actinorhodin polyketide synthase ACP [Streptomyces coelicolor A3(2)]" 100.00 86 98.84 98.84 4.90e-49 REF WP_003973889 "MULTISPECIES: actinorhodin polyketide synthase [Streptomyces]" 100.00 86 98.84 98.84 4.90e-49 SP Q02054 "RecName: Full=Actinorhodin polyketide synthase acyl carrier protein; Short=ACP; AltName: Full=actI ORF3" 100.00 86 98.84 98.84 4.90e-49 stop_ save_ ############# # Ligands # ############# save_SDO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_SDO (N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide)" _BMRB_code SDO _PDB_code SDO _Molecular_mass 482.529 _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 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 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H28A H28A H . 0 . ? H28B H28B H . 0 . ? H30A H30A H . 0 . ? H30B H30B H . 0 . ? H30C H30C H . 0 . ? H31A H31A H . 0 . ? H31B H31B H . 0 . ? H31C H31C H . 0 . ? H32A H32A H . 0 . ? H33A H33A H . 0 . ? H36A H36A H . 0 . ? H37A H37A H . 0 . ? H37B H37B H . 0 . ? H38A H38A H . 0 . ? H38B H38B H . 0 . ? H41A H41A H . 0 . ? H42A H42A H . 0 . ? H42B H42B H . 0 . ? H43A H43A H . 0 . ? H43B H43B H . 0 . ? H1A H1A H . 0 . ? H1B H1B H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? H4A H4A H . 0 . ? H4B H4B H . 0 . ? H5A H5A H . 0 . ? H5B H5B H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H8C H8C 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 O26 ? ? SING P24 O23 ? ? SING P24 O27 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C32 O33 ? ? SING C32 C34 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING C37 C38 ? ? SING C38 C39 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING C42 C43 ? ? SING C43 S1 ? ? SING S1 C1 ? ? SING C1 C2 ? ? SING C2 C3 ? ? DOUB C3 O3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C6 C7 ? ? DOUB C7 O7 ? ? SING C7 C8 ? ? SING O26 H1 ? ? SING O23 H2 ? ? SING C28 H28A ? ? SING C28 H28B ? ? SING C30 H30A ? ? SING C30 H30B ? ? SING C30 H30C ? ? SING C31 H31A ? ? SING C31 H31B ? ? SING C31 H31C ? ? SING C32 H32A ? ? SING O33 H33A ? ? SING N36 H36A ? ? SING C37 H37A ? ? SING C37 H37B ? ? SING C38 H38A ? ? SING C38 H38B ? ? SING N41 H41A ? ? SING C42 H42A ? ? SING C42 H42B ? ? SING C43 H43A ? ? SING C43 H43B ? ? SING C1 H1A ? ? SING C1 H1B ? ? SING C2 H2A ? ? SING C2 H2B ? ? SING C4 H4A ? ? SING C4 H4B ? ? SING C5 H5A ? ? SING C5 H5B ? ? SING C6 H6A ? ? SING C6 H6B ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C8 H8C ? ? 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) 'Actinorhodin Acyl Carrier protein' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 11c' 'C17S mutation' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity 1.5 mM 1 2 '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 4 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 1.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Unity_inova_600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.5 0.2 pH pressure 1 . atm temperature 298 0.5 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 HNCO' '3D HNCA' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 4.279 0.000 1 2 2 2 ALA HB H 1.648 0.000 1 3 2 2 ALA C C 173.785 0.000 1 4 2 2 ALA CA C 52.136 0.000 1 5 2 2 ALA CB C 20.083 0.000 1 6 3 3 THR H H 8.703 0.000 1 7 3 3 THR HA H 4.398 0.000 1 8 3 3 THR HB H 4.194 0.000 1 9 3 3 THR HG2 H 1.384 0.000 1 10 3 3 THR C C 172.979 0.000 1 11 3 3 THR CA C 62.907 0.000 1 12 3 3 THR CB C 70.082 0.000 1 13 3 3 THR CG2 C 22.254 0.000 1 14 3 3 THR N N 117.799 0.000 1 15 4 4 LEU H H 8.155 0.000 1 16 4 4 LEU HA H 4.373 0.000 1 17 4 4 LEU HB2 H 1.616 0.000 2 18 4 4 LEU HB3 H 1.488 0.000 2 19 4 4 LEU HG H 1.714 0.000 1 20 4 4 LEU HD1 H 0.907 0.000 2 21 4 4 LEU HD2 H 0.955 0.000 2 22 4 4 LEU C C 177.215 0.000 1 23 4 4 LEU CA C 54.852 0.000 1 24 4 4 LEU CB C 42.864 0.000 1 25 4 4 LEU CG C 27.472 0.000 1 26 4 4 LEU CD1 C 23.778 0.000 2 27 4 4 LEU CD2 C 25.380 0.000 2 28 4 4 LEU N N 124.656 0.000 1 29 5 5 LEU H H 9.421 0.000 1 30 5 5 LEU HA H 4.530 0.000 1 31 5 5 LEU HB2 H 1.591 0.000 2 32 5 5 LEU HB3 H 1.339 0.000 2 33 5 5 LEU HG H 1.577 0.000 1 34 5 5 LEU HD1 H 0.625 0.000 2 35 5 5 LEU HD2 H 0.654 0.000 2 36 5 5 LEU C C 177.915 0.000 1 37 5 5 LEU CA C 55.564 0.000 1 38 5 5 LEU CB C 42.806 0.000 1 39 5 5 LEU CG C 27.898 0.000 1 40 5 5 LEU CD1 C 25.442 0.000 2 41 5 5 LEU CD2 C 25.805 0.000 2 42 5 5 LEU N N 124.772 0.000 1 43 6 6 THR H H 9.006 0.000 1 44 6 6 THR HA H 4.745 0.000 1 45 6 6 THR HB H 4.855 0.000 1 46 6 6 THR HG2 H 1.418 0.000 1 47 6 6 THR C C 175.958 0.000 1 48 6 6 THR CA C 60.159 0.000 1 49 6 6 THR CB C 72.442 0.000 1 50 6 6 THR CG2 C 21.894 0.000 1 51 6 6 THR N N 115.077 0.000 1 52 7 7 THR H H 8.864 0.000 1 53 7 7 THR HA H 3.867 0.000 1 54 7 7 THR HB H 4.331 0.000 1 55 7 7 THR HG2 H 1.392 0.000 1 56 7 7 THR C C 176.622 0.000 1 57 7 7 THR CA C 67.331 0.000 1 58 7 7 THR CB C 68.496 0.000 1 59 7 7 THR CG2 C 23.713 0.000 1 60 7 7 THR N N 115.895 0.000 1 61 8 8 ASP H H 8.289 0.000 1 62 8 8 ASP HA H 4.629 0.000 1 63 8 8 ASP HB2 H 2.720 0.000 1 64 8 8 ASP HB3 H 2.720 0.000 1 65 8 8 ASP C C 178.593 0.000 1 66 8 8 ASP CA C 57.740 0.000 1 67 8 8 ASP CB C 41.273 0.000 1 68 8 8 ASP N N 120.253 0.000 1 69 9 9 ASP H H 7.916 0.000 1 70 9 9 ASP HA H 4.560 0.000 1 71 9 9 ASP HB2 H 3.040 0.000 2 72 9 9 ASP HB3 H 2.702 0.000 2 73 9 9 ASP C C 179.465 0.000 1 74 9 9 ASP CA C 57.608 0.000 1 75 9 9 ASP CB C 41.559 0.000 1 76 9 9 ASP N N 120.653 0.000 1 77 10 10 LEU H H 8.086 0.000 1 78 10 10 LEU HA H 4.216 0.000 1 79 10 10 LEU HB2 H 2.347 0.000 2 80 10 10 LEU HB3 H 1.569 0.000 2 81 10 10 LEU HG H 1.899 0.000 1 82 10 10 LEU HD1 H 1.053 0.000 2 83 10 10 LEU HD2 H 1.114 0.000 2 84 10 10 LEU C C 177.517 0.000 1 85 10 10 LEU CA C 58.031 0.000 1 86 10 10 LEU CB C 42.146 0.000 1 87 10 10 LEU CG C 27.769 0.000 1 88 10 10 LEU CD1 C 23.795 0.000 2 89 10 10 LEU CD2 C 28.106 0.000 2 90 10 10 LEU N N 121.585 0.000 1 91 11 11 ARG H H 8.852 0.000 1 92 11 11 ARG HA H 3.514 0.000 1 93 11 11 ARG HB2 H 2.048 0.000 1 94 11 11 ARG HB3 H 2.048 0.000 1 95 11 11 ARG HG2 H 1.398 0.000 2 96 11 11 ARG HG3 H 1.136 0.000 2 97 11 11 ARG HD2 H 3.204 0.000 1 98 11 11 ARG HD3 H 3.204 0.000 1 99 11 11 ARG HE H 7.246 0.000 1 100 11 11 ARG C C 177.769 0.000 1 101 11 11 ARG CA C 60.715 0.000 1 102 11 11 ARG CB C 30.775 0.000 1 103 11 11 ARG CG C 27.608 0.000 1 104 11 11 ARG CD C 43.714 0.000 1 105 11 11 ARG N N 120.099 0.000 1 106 11 11 ARG NE N 83.852 0.000 1 107 12 12 ARG H H 7.996 0.000 1 108 12 12 ARG HA H 4.032 0.000 1 109 12 12 ARG HB2 H 2.021 0.000 1 110 12 12 ARG HB3 H 2.021 0.000 1 111 12 12 ARG HG2 H 1.946 0.000 2 112 12 12 ARG HG3 H 1.687 0.000 2 113 12 12 ARG HD2 H 3.370 0.000 2 114 12 12 ARG HD3 H 3.313 0.000 2 115 12 12 ARG HE H 7.518 0.000 1 116 12 12 ARG C C 178.492 0.000 1 117 12 12 ARG CA C 59.592 0.000 1 118 12 12 ARG CB C 30.583 0.000 1 119 12 12 ARG CG C 28.357 0.000 1 120 12 12 ARG CD C 43.789 0.000 1 121 12 12 ARG N N 115.840 0.000 1 122 12 12 ARG NE N 85.312 0.000 1 123 13 13 ALA H H 7.705 0.000 1 124 13 13 ALA HA H 4.401 0.000 1 125 13 13 ALA HB H 1.671 0.000 1 126 13 13 ALA C C 180.114 0.000 1 127 13 13 ALA CA C 54.938 0.000 1 128 13 13 ALA CB C 18.756 0.000 1 129 13 13 ALA N N 120.184 0.000 1 130 14 14 LEU H H 8.424 0.000 1 131 14 14 LEU HA H 4.424 0.000 1 132 14 14 LEU HB2 H 1.992 0.000 2 133 14 14 LEU HB3 H 1.429 0.000 2 134 14 14 LEU HG H 1.883 0.000 1 135 14 14 LEU HD1 H 0.762 0.000 2 136 14 14 LEU HD2 H 0.904 0.000 2 137 14 14 LEU C C 179.766 0.000 1 138 14 14 LEU CA C 57.568 0.000 1 139 14 14 LEU CB C 42.039 0.000 1 140 14 14 LEU CG C 27.519 0.000 1 141 14 14 LEU CD1 C 23.560 0.000 2 142 14 14 LEU CD2 C 26.962 0.000 2 143 14 14 LEU N N 119.427 0.000 1 144 15 15 VAL H H 8.519 0.000 1 145 15 15 VAL HA H 3.920 0.000 1 146 15 15 VAL HB H 2.271 0.000 1 147 15 15 VAL HG1 H 1.044 0.000 2 148 15 15 VAL HG2 H 1.126 0.000 2 149 15 15 VAL C C 179.014 0.000 1 150 15 15 VAL CA C 66.259 0.000 1 151 15 15 VAL CB C 32.137 0.000 1 152 15 15 VAL CG1 C 21.555 0.000 2 153 15 15 VAL CG2 C 22.929 0.000 2 154 15 15 VAL N N 121.004 0.000 1 155 16 16 GLU H H 8.218 0.000 1 156 16 16 GLU HA H 4.206 0.000 1 157 16 16 GLU HB2 H 2.213 0.000 2 158 16 16 GLU HB3 H 2.127 0.000 2 159 16 16 GLU HG2 H 2.627 0.000 2 160 16 16 GLU HG3 H 2.401 0.000 2 161 16 16 GLU C C 178.547 0.000 1 162 16 16 GLU CA C 59.042 0.000 1 163 16 16 GLU CB C 29.692 0.000 1 164 16 16 GLU CG C 36.805 0.000 1 165 16 16 GLU N N 119.984 0.000 1 166 17 17 SER H H 7.798 0.000 1 167 17 17 SER HA H 4.577 0.000 1 168 17 17 SER HB2 H 4.142 0.000 2 169 17 17 SER HB3 H 4.063 0.000 2 170 17 17 SER C C 174.273 0.000 1 171 17 17 SER CA C 59.940 0.000 1 172 17 17 SER CB C 64.378 0.000 1 173 17 17 SER N N 113.928 0.000 1 174 18 18 ALA H H 7.813 0.000 1 175 18 18 ALA HA H 4.347 0.000 1 176 18 18 ALA HB H 1.540 0.000 1 177 18 18 ALA C C 178.292 0.000 1 178 18 18 ALA CA C 52.991 0.000 1 179 18 18 ALA CB C 19.965 0.000 1 180 18 18 ALA N N 123.357 0.000 1 181 19 19 GLY H H 8.256 0.000 1 182 19 19 GLY HA2 H 4.061 0.000 1 183 19 19 GLY HA3 H 4.061 0.000 1 184 19 19 GLY C C 174.440 0.000 1 185 19 19 GLY CA C 45.650 0.000 1 186 19 19 GLY N N 107.711 0.000 1 187 20 20 GLU H H 8.508 0.000 1 188 20 20 GLU HA H 4.477 0.000 1 189 20 20 GLU HB2 H 2.212 0.000 2 190 20 20 GLU HB3 H 2.113 0.000 2 191 20 20 GLU HG2 H 2.402 0.000 1 192 20 20 GLU HG3 H 2.402 0.000 1 193 20 20 GLU C C 176.905 0.000 1 194 20 20 GLU CA C 56.896 0.000 1 195 20 20 GLU CB C 30.160 0.000 1 196 20 20 GLU CG C 35.882 0.000 1 197 20 20 GLU N N 120.763 0.000 1 198 21 21 THR H H 8.258 0.000 1 199 21 21 THR HA H 4.529 0.000 1 200 21 21 THR HB H 4.374 0.000 1 201 21 21 THR HG2 H 1.243 0.000 1 202 21 21 THR C C 174.564 0.000 1 203 21 21 THR CA C 61.942 0.000 1 204 21 21 THR CB C 70.323 0.000 1 205 21 21 THR CG2 C 21.908 0.000 1 206 21 21 THR N N 114.316 0.000 1 207 22 22 ASP H H 8.506 0.000 1 208 22 22 ASP HA H 4.728 0.000 1 209 22 22 ASP HB2 H 2.836 0.000 1 210 22 22 ASP HB3 H 2.836 0.000 1 211 22 22 ASP C C 176.913 0.000 1 212 22 22 ASP CA C 54.806 0.000 1 213 22 22 ASP CB C 41.144 0.000 1 214 22 22 ASP N N 122.479 0.000 1 215 23 23 GLY H H 8.503 0.000 1 216 23 23 GLY HA2 H 4.078 0.000 1 217 23 23 GLY HA3 H 4.078 0.000 1 218 23 23 GLY C C 174.806 0.000 1 219 23 23 GLY CA C 45.969 0.000 1 220 23 23 GLY N N 109.608 0.000 1 221 24 24 THR H H 8.152 0.000 1 222 24 24 THR HA H 4.333 0.000 1 223 24 24 THR HB H 4.229 0.000 1 224 24 24 THR HG2 H 1.283 0.000 1 225 24 24 THR C C 174.247 0.000 1 226 24 24 THR CA C 63.240 0.000 1 227 24 24 THR CB C 70.056 0.000 1 228 24 24 THR CG2 C 22.014 0.000 1 229 24 24 THR N N 116.205 0.000 1 230 25 25 ASP H H 8.620 0.000 1 231 25 25 ASP HA H 4.718 0.000 1 232 25 25 ASP HB2 H 2.891 0.000 2 233 25 25 ASP HB3 H 2.759 0.000 2 234 25 25 ASP C C 176.223 0.000 1 235 25 25 ASP CA C 54.536 0.000 1 236 25 25 ASP CB C 41.163 0.000 1 237 25 25 ASP N N 124.096 0.000 1 238 26 26 LEU H H 8.482 0.000 1 239 26 26 LEU HA H 4.365 0.000 1 240 26 26 LEU HB2 H 1.446 0.000 2 241 26 26 LEU HB3 H 1.218 0.000 2 242 26 26 LEU HG H 1.580 0.000 1 243 26 26 LEU HD1 H 0.726 0.000 2 244 26 26 LEU HD2 H 0.793 0.000 2 245 26 26 LEU C C 176.356 0.000 1 246 26 26 LEU CA C 54.374 0.000 1 247 26 26 LEU CB C 41.235 0.000 1 248 26 26 LEU CG C 26.608 0.000 1 249 26 26 LEU CD1 C 23.520 0.000 2 250 26 26 LEU CD2 C 26.361 0.000 2 251 26 26 LEU N N 123.934 0.000 1 252 27 27 SER H H 8.214 0.000 1 253 27 27 SER HA H 4.300 0.000 1 254 27 27 SER HB2 H 4.031 0.000 2 255 27 27 SER HB3 H 3.983 0.000 2 256 27 27 SER C C 175.077 0.000 1 257 27 27 SER CA C 59.917 0.000 1 258 27 27 SER CB C 64.229 0.000 1 259 27 27 SER N N 115.330 0.000 1 260 28 28 GLY H H 8.592 0.000 1 261 28 28 GLY HA2 H 4.241 0.000 2 262 28 28 GLY HA3 H 3.883 0.000 2 263 28 28 GLY C C 174.303 0.000 1 264 28 28 GLY CA C 45.500 0.000 1 265 28 28 GLY N N 111.630 0.000 1 266 29 29 ASP H H 8.690 0.000 1 267 29 29 ASP HA H 4.851 0.000 1 268 29 29 ASP HB2 H 2.899 0.000 2 269 29 29 ASP HB3 H 2.675 0.000 2 270 29 29 ASP C C 176.494 0.000 1 271 29 29 ASP CA C 54.312 0.000 1 272 29 29 ASP CB C 39.771 0.000 1 273 29 29 ASP N N 123.552 0.000 1 274 30 30 PHE H H 8.076 0.000 1 275 30 30 PHE HA H 4.764 0.000 1 276 30 30 PHE HB2 H 3.295 0.000 2 277 30 30 PHE HB3 H 3.012 0.000 2 278 30 30 PHE HZ H 7.351 0.000 1 279 30 30 PHE C C 175.529 0.000 1 280 30 30 PHE CA C 57.493 0.000 1 281 30 30 PHE CB C 40.639 0.000 1 282 30 30 PHE CZ C 128.885 0.000 1 283 30 30 PHE N N 122.578 0.000 1 284 31 31 LEU H H 7.535 0.000 1 285 31 31 LEU HA H 3.302 0.000 1 286 31 31 LEU HB2 H 1.637 0.000 2 287 31 31 LEU HB3 H 1.020 0.000 2 288 31 31 LEU HG H 1.195 0.000 1 289 31 31 LEU HD1 H 0.449 0.000 2 290 31 31 LEU HD2 H 0.782 0.000 2 291 31 31 LEU C C 176.503 0.000 1 292 31 31 LEU CA C 57.940 0.000 1 293 31 31 LEU CB C 42.218 0.000 1 294 31 31 LEU CG C 27.098 0.000 1 295 31 31 LEU CD1 C 23.881 0.000 2 296 31 31 LEU CD2 C 25.492 0.000 2 297 31 31 LEU N N 119.188 0.000 1 298 32 32 ASP H H 8.087 0.000 1 299 32 32 ASP HA H 5.047 0.000 1 300 32 32 ASP HB2 H 3.034 0.000 2 301 32 32 ASP HB3 H 2.361 0.000 2 302 32 32 ASP C C 176.064 0.000 1 303 32 32 ASP CA C 53.755 0.000 1 304 32 32 ASP CB C 41.824 0.000 1 305 32 32 ASP N N 112.101 0.000 1 306 33 33 LEU H H 7.222 0.000 1 307 33 33 LEU HA H 4.309 0.000 1 308 33 33 LEU HB2 H 1.783 0.000 2 309 33 33 LEU HB3 H 1.402 0.000 2 310 33 33 LEU HG H 1.783 0.000 1 311 33 33 LEU HD1 H 0.955 0.000 2 312 33 33 LEU HD2 H 1.072 0.000 2 313 33 33 LEU C C 174.879 0.000 1 314 33 33 LEU CA C 54.566 0.000 1 315 33 33 LEU CB C 42.528 0.000 1 316 33 33 LEU CG C 27.119 0.000 1 317 33 33 LEU CD1 C 22.654 0.000 2 318 33 33 LEU CD2 C 26.392 0.000 2 319 33 33 LEU N N 122.380 0.000 1 320 34 34 ARG H H 8.487 0.000 1 321 34 34 ARG HA H 4.725 0.000 1 322 34 34 ARG HB2 H 2.173 0.000 2 323 34 34 ARG HB3 H 1.870 0.000 2 324 34 34 ARG HG2 H 1.930 0.000 2 325 34 34 ARG HG3 H 1.621 0.000 2 326 34 34 ARG HD2 H 3.433 0.000 2 327 34 34 ARG HD3 H 3.349 0.000 2 328 34 34 ARG C C 179.778 0.000 1 329 34 34 ARG CA C 55.536 0.000 1 330 34 34 ARG CB C 30.173 0.000 1 331 34 34 ARG CG C 28.573 0.000 1 332 34 34 ARG CD C 43.613 0.000 1 333 34 34 ARG N N 116.439 0.000 1 334 35 35 PHE H H 8.455 0.000 1 335 35 35 PHE HA H 4.385 0.000 1 336 35 35 PHE HB2 H 3.612 0.000 2 337 35 35 PHE HB3 H 3.098 0.000 2 338 35 35 PHE HZ H 6.883 0.000 1 339 35 35 PHE C C 178.776 0.000 1 340 35 35 PHE CA C 63.121 0.000 1 341 35 35 PHE CB C 37.967 0.000 1 342 35 35 PHE CZ C 127.812 0.000 1 343 35 35 PHE N N 123.548 0.000 1 344 36 36 GLU H H 9.560 0.000 1 345 36 36 GLU HA H 4.358 0.000 1 346 36 36 GLU HB2 H 2.294 0.000 2 347 36 36 GLU HB3 H 2.124 0.000 2 348 36 36 GLU HG2 H 2.487 0.000 1 349 36 36 GLU HG3 H 2.487 0.000 1 350 36 36 GLU C C 178.612 0.000 1 351 36 36 GLU CA C 59.145 0.000 1 352 36 36 GLU CB C 29.301 0.000 1 353 36 36 GLU CG C 35.769 0.000 1 354 36 36 GLU N N 117.380 0.000 1 355 37 37 ASP H H 7.546 0.000 1 356 37 37 ASP HA H 4.810 0.000 1 357 37 37 ASP HB2 H 3.088 0.000 2 358 37 37 ASP HB3 H 3.010 0.000 2 359 37 37 ASP C C 177.993 0.000 1 360 37 37 ASP CA C 56.474 0.000 1 361 37 37 ASP CB C 41.411 0.000 1 362 37 37 ASP N N 118.596 0.000 1 363 38 38 ILE H H 7.725 0.000 1 364 38 38 ILE HA H 4.663 0.000 1 365 38 38 ILE HB H 2.456 0.000 1 366 38 38 ILE HG12 H 1.824 0.000 2 367 38 38 ILE HG13 H 1.553 0.000 2 368 38 38 ILE HG2 H 1.065 0.000 1 369 38 38 ILE HD1 H 0.881 0.000 1 370 38 38 ILE C C 176.140 0.000 1 371 38 38 ILE CA C 62.038 0.000 1 372 38 38 ILE CB C 38.755 0.000 1 373 38 38 ILE CG1 C 27.499 0.000 1 374 38 38 ILE CG2 C 18.830 0.000 1 375 38 38 ILE CD1 C 13.995 0.000 1 376 38 38 ILE N N 113.080 0.000 1 377 39 39 GLY H H 7.736 0.000 1 378 39 39 GLY HA2 H 4.261 0.000 2 379 39 39 GLY HA3 H 3.891 0.000 2 380 39 39 GLY C C 174.497 0.000 1 381 39 39 GLY CA C 46.580 0.000 1 382 39 39 GLY N N 107.376 0.000 1 383 40 40 TYR H H 8.059 0.000 1 384 40 40 TYR HA H 4.583 0.000 1 385 40 40 TYR HB2 H 3.006 0.000 2 386 40 40 TYR HB3 H 2.795 0.000 2 387 40 40 TYR C C 174.479 0.000 1 388 40 40 TYR CA C 58.153 0.000 1 389 40 40 TYR CB C 40.535 0.000 1 390 40 40 TYR N N 121.883 0.000 1 391 41 41 ASP H H 7.992 0.000 1 392 41 41 ASP HA H 4.739 0.000 1 393 41 41 ASP HB2 H 3.280 0.000 2 394 41 41 ASP HB3 H 2.846 0.000 2 395 41 41 ASP C C 175.831 0.000 1 396 41 41 ASP CA C 52.669 0.000 1 397 41 41 ASP CB C 42.015 0.000 1 398 41 41 ASP N N 124.021 0.000 1 399 42 42 SER HA H 4.272 0.000 1 400 42 42 SER HB2 H 4.191 0.000 2 401 42 42 SER HB3 H 4.350 0.000 2 402 42 42 SER C C 176.102 0.000 1 403 42 42 SER CA C 60.657 0.000 1 404 42 42 SER CB C 66.110 0.000 1 405 42 42 SER N N 114.198 0.000 1 406 43 43 LEU H H 7.792 0.000 1 407 43 43 LEU HA H 4.269 0.000 1 408 43 43 LEU HB2 H 1.907 0.000 2 409 43 43 LEU HB3 H 1.841 0.000 2 410 43 43 LEU HG H 1.763 0.000 1 411 43 43 LEU HD1 H 0.996 0.000 2 412 43 43 LEU HD2 H 1.049 0.000 2 413 43 43 LEU C C 179.140 0.000 1 414 43 43 LEU CA C 58.567 0.000 1 415 43 43 LEU CB C 41.178 0.000 1 416 43 43 LEU CG C 27.617 0.000 1 417 43 43 LEU CD1 C 24.665 0.000 2 418 43 43 LEU CD2 C 24.930 0.000 2 419 43 43 LEU N N 124.254 0.000 1 420 44 44 ALA H H 8.140 0.000 1 421 44 44 ALA HA H 4.318 0.000 1 422 44 44 ALA HB H 1.519 0.000 1 423 44 44 ALA C C 181.903 0.000 1 424 44 44 ALA CA C 55.068 0.000 1 425 44 44 ALA CB C 18.556 0.000 1 426 44 44 ALA N N 123.473 0.000 1 427 45 45 LEU H H 8.442 0.000 1 428 45 45 LEU HA H 3.898 0.000 1 429 45 45 LEU HB2 H 1.607 0.000 2 430 45 45 LEU HB3 H 1.534 0.000 2 431 45 45 LEU HG H 1.354 0.000 1 432 45 45 LEU HD1 H 0.199 0.000 2 433 45 45 LEU HD2 H 0.370 0.000 2 434 45 45 LEU C C 179.040 0.000 1 435 45 45 LEU CA C 58.475 0.000 1 436 45 45 LEU CB C 41.780 0.000 1 437 45 45 LEU CG C 27.038 0.000 1 438 45 45 LEU CD1 C 23.238 0.000 2 439 45 45 LEU CD2 C 23.876 0.000 2 440 45 45 LEU N N 121.524 0.000 1 441 46 46 MET H H 8.234 0.000 1 442 46 46 MET HA H 4.265 0.000 1 443 46 46 MET HB2 H 2.324 0.000 2 444 46 46 MET HB3 H 2.303 0.000 2 445 46 46 MET HG2 H 2.833 0.000 2 446 46 46 MET HG3 H 2.752 0.000 2 447 46 46 MET C C 180.609 0.000 1 448 46 46 MET CA C 58.853 0.000 1 449 46 46 MET CB C 32.119 0.000 1 450 46 46 MET CG C 32.410 0.000 1 451 46 46 MET N N 119.769 0.000 1 452 47 47 GLU H H 8.517 0.000 1 453 47 47 GLU HA H 4.228 0.000 1 454 47 47 GLU HB2 H 2.341 0.000 2 455 47 47 GLU HB3 H 2.193 0.000 2 456 47 47 GLU HG2 H 2.612 0.000 2 457 47 47 GLU HG3 H 2.450 0.000 2 458 47 47 GLU C C 179.333 0.000 1 459 47 47 GLU CA C 59.644 0.000 1 460 47 47 GLU CB C 28.977 0.000 1 461 47 47 GLU CG C 35.738 0.000 1 462 47 47 GLU N N 121.097 0.000 1 463 48 48 THR H H 8.325 0.000 1 464 48 48 THR HA H 3.961 0.000 1 465 48 48 THR HB H 4.424 0.000 1 466 48 48 THR HG2 H 1.126 0.000 1 467 48 48 THR C C 176.348 0.000 1 468 48 48 THR CA C 67.842 0.000 1 469 48 48 THR CB C 68.056 0.000 1 470 48 48 THR CG2 C 20.974 0.000 1 471 48 48 THR N N 118.834 0.000 1 472 49 49 ALA H H 8.747 0.000 1 473 49 49 ALA HA H 3.926 0.000 1 474 49 49 ALA HB H 1.540 0.000 1 475 49 49 ALA C C 178.608 0.000 1 476 49 49 ALA CA C 56.247 0.000 1 477 49 49 ALA CB C 17.569 0.000 1 478 49 49 ALA N N 123.924 0.000 1 479 50 50 ALA H H 8.245 0.000 1 480 50 50 ALA HA H 4.269 0.000 1 481 50 50 ALA HB H 1.654 0.000 1 482 50 50 ALA C C 181.310 0.000 1 483 50 50 ALA CA C 55.422 0.000 1 484 50 50 ALA CB C 18.171 0.000 1 485 50 50 ALA N N 119.691 0.000 1 486 51 51 ARG H H 8.129 0.000 1 487 51 51 ARG HA H 4.247 0.000 1 488 51 51 ARG HB2 H 2.196 0.000 2 489 51 51 ARG HB3 H 2.034 0.000 2 490 51 51 ARG HG2 H 1.992 0.000 2 491 51 51 ARG HG3 H 1.739 0.000 2 492 51 51 ARG HD2 H 3.445 0.000 2 493 51 51 ARG HD3 H 3.299 0.000 2 494 51 51 ARG C C 179.808 0.000 1 495 51 51 ARG CA C 59.673 0.000 1 496 51 51 ARG CB C 30.539 0.000 1 497 51 51 ARG CG C 28.373 0.000 1 498 51 51 ARG CD C 43.785 0.000 1 499 51 51 ARG N N 119.913 0.000 1 500 52 52 LEU H H 8.423 0.000 1 501 52 52 LEU HA H 4.319 0.000 1 502 52 52 LEU HB2 H 2.223 0.000 2 503 52 52 LEU HB3 H 1.442 0.000 2 504 52 52 LEU HG H 2.046 0.000 1 505 52 52 LEU HD1 H 0.862 0.000 2 506 52 52 LEU HD2 H 1.040 0.000 2 507 52 52 LEU C C 179.192 0.000 1 508 52 52 LEU CA C 58.253 0.000 1 509 52 52 LEU CB C 42.812 0.000 1 510 52 52 LEU CG C 26.788 0.000 1 511 52 52 LEU CD1 C 26.581 0.000 2 512 52 52 LEU CD2 C 23.778 0.000 2 513 52 52 LEU N N 120.624 0.000 1 514 53 53 GLU H H 8.974 0.000 1 515 53 53 GLU HA H 4.108 0.000 1 516 53 53 GLU HB2 H 2.490 0.000 2 517 53 53 GLU HB3 H 2.391 0.000 2 518 53 53 GLU HG2 H 2.753 0.000 2 519 53 53 GLU HG3 H 2.316 0.000 2 520 53 53 GLU C C 179.388 0.000 1 521 53 53 GLU CA C 60.211 0.000 1 522 53 53 GLU CB C 29.143 0.000 1 523 53 53 GLU CG C 34.950 0.000 1 524 53 53 GLU N N 119.779 0.000 1 525 54 54 SER H H 8.037 0.000 1 526 54 54 SER HA H 4.384 0.000 1 527 54 54 SER HB2 H 4.112 0.000 1 528 54 54 SER HB3 H 4.112 0.000 1 529 54 54 SER C C 176.953 0.000 1 530 54 54 SER CA C 61.279 0.000 1 531 54 54 SER CB C 63.402 0.000 1 532 54 54 SER N N 113.169 0.000 1 533 55 55 ARG H H 8.099 0.000 1 534 55 55 ARG HA H 4.100 0.000 1 535 55 55 ARG HB2 H 1.896 0.000 2 536 55 55 ARG HB3 H 1.609 0.000 2 537 55 55 ARG HG2 H 1.353 0.000 2 538 55 55 ARG HG3 H 0.972 0.000 2 539 55 55 ARG HD2 H 3.109 0.000 2 540 55 55 ARG HD3 H 3.047 0.000 2 541 55 55 ARG C C 177.905 0.000 1 542 55 55 ARG CA C 58.949 0.000 1 543 55 55 ARG CB C 30.896 0.000 1 544 55 55 ARG CG C 27.014 0.000 1 545 55 55 ARG CD C 43.613 0.000 1 546 55 55 ARG N N 120.851 0.000 1 547 56 56 TYR H H 8.158 0.000 1 548 56 56 TYR HA H 4.687 0.000 1 549 56 56 TYR HB2 H 3.452 0.000 2 550 56 56 TYR HB3 H 2.801 0.000 2 551 56 56 TYR C C 176.069 0.000 1 552 56 56 TYR CA C 59.055 0.000 1 553 56 56 TYR CB C 39.465 0.000 1 554 56 56 TYR N N 113.669 0.000 1 555 57 57 GLY H H 7.982 0.000 1 556 57 57 GLY HA2 H 4.095 0.000 1 557 57 57 GLY HA3 H 4.095 0.000 1 558 57 57 GLY C C 174.642 0.000 1 559 57 57 GLY CA C 47.476 0.000 1 560 57 57 GLY N N 109.856 0.000 1 561 58 58 VAL H H 7.497 0.000 1 562 58 58 VAL HA H 4.676 0.000 1 563 58 58 VAL HB H 2.133 0.000 1 564 58 58 VAL HG1 H 0.941 0.000 2 565 58 58 VAL HG2 H 0.981 0.000 2 566 58 58 VAL C C 174.069 0.000 1 567 58 58 VAL CA C 59.313 0.000 1 568 58 58 VAL CB C 34.744 0.000 1 569 58 58 VAL CG1 C 19.580 0.000 2 570 58 58 VAL CG2 C 21.706 0.000 2 571 58 58 VAL N N 112.572 0.000 1 572 59 59 SER H H 8.489 0.000 1 573 59 59 SER HA H 4.846 0.000 1 574 59 59 SER HB2 H 3.798 0.000 2 575 59 59 SER HB3 H 3.757 0.000 2 576 59 59 SER C C 173.699 0.000 1 577 59 59 SER CA C 57.401 0.000 1 578 59 59 SER CB C 64.502 0.000 1 579 59 59 SER N N 117.179 0.000 1 580 60 60 ILE H H 8.222 0.000 1 581 60 60 ILE HA H 4.651 0.000 1 582 60 60 ILE HB H 1.790 0.000 1 583 60 60 ILE HG12 H 1.486 0.000 2 584 60 60 ILE HG13 H 1.107 0.000 2 585 60 60 ILE HG2 H 1.021 0.000 1 586 60 60 ILE HD1 H 0.845 0.000 1 587 60 60 ILE CA C 57.694 0.000 1 588 60 60 ILE CB C 40.500 0.000 1 589 60 60 ILE CG1 C 27.117 0.000 1 590 60 60 ILE CG2 C 17.447 0.000 1 591 60 60 ILE CD1 C 13.833 0.000 1 592 60 60 ILE N N 125.858 0.000 1 593 61 61 PRO HA H 4.530 0.000 1 594 61 61 PRO HB2 H 2.542 0.000 2 595 61 61 PRO HB3 H 2.066 0.000 2 596 61 61 PRO HG2 H 2.119 0.000 1 597 61 61 PRO HG3 H 2.119 0.000 1 598 61 61 PRO HD2 H 4.012 0.000 2 599 61 61 PRO HD3 H 3.566 0.000 2 600 61 61 PRO C C 177.512 0.000 1 601 61 61 PRO CA C 63.561 0.000 1 602 61 61 PRO CB C 32.770 0.000 1 603 61 61 PRO CG C 28.093 0.000 1 604 61 61 PRO CD C 51.460 0.000 1 605 62 62 ASP H H 8.831 0.000 1 606 62 62 ASP HA H 4.449 0.000 1 607 62 62 ASP HB2 H 2.837 0.000 2 608 62 62 ASP HB3 H 2.764 0.000 2 609 62 62 ASP C C 177.284 0.000 1 610 62 62 ASP CA C 57.112 0.000 1 611 62 62 ASP CB C 40.740 0.000 1 612 62 62 ASP N N 123.459 0.000 1 613 63 63 ASP H H 8.617 0.000 1 614 63 63 ASP HA H 4.529 0.000 1 615 63 63 ASP HB2 H 2.812 0.000 2 616 63 63 ASP HB3 H 2.763 0.000 2 617 63 63 ASP C C 177.294 0.000 1 618 63 63 ASP CA C 54.956 0.000 1 619 63 63 ASP CB C 39.687 0.000 1 620 63 63 ASP N N 116.794 0.000 1 621 64 64 VAL H H 7.407 0.000 1 622 64 64 VAL HA H 3.812 0.000 1 623 64 64 VAL HB H 2.218 0.000 1 624 64 64 VAL HG1 H 0.985 0.000 2 625 64 64 VAL HG2 H 1.027 0.000 2 626 64 64 VAL C C 177.556 0.000 1 627 64 64 VAL CA C 65.179 0.000 1 628 64 64 VAL CB C 32.413 0.000 1 629 64 64 VAL CG1 C 21.605 0.000 2 630 64 64 VAL CG2 C 22.073 0.000 2 631 64 64 VAL N N 119.209 0.000 1 632 65 65 ALA H H 8.246 0.000 1 633 65 65 ALA HA H 3.987 0.000 1 634 65 65 ALA HB H 1.395 0.000 1 635 65 65 ALA C C 177.994 0.000 1 636 65 65 ALA CA C 54.842 0.000 1 637 65 65 ALA CB C 18.522 0.000 1 638 65 65 ALA N N 122.418 0.000 1 639 66 66 GLY H H 8.021 0.000 1 640 66 66 GLY HA2 H 4.125 0.000 2 641 66 66 GLY HA3 H 3.881 0.000 2 642 66 66 GLY C C 174.387 0.000 1 643 66 66 GLY CA C 46.015 0.000 1 644 66 66 GLY N N 100.378 0.000 1 645 67 67 ARG H H 7.483 0.000 1 646 67 67 ARG HA H 4.623 0.000 1 647 67 67 ARG HB2 H 2.076 0.000 2 648 67 67 ARG HB3 H 1.852 0.000 2 649 67 67 ARG HG2 H 1.759 0.000 1 650 67 67 ARG HG3 H 1.759 0.000 1 651 67 67 ARG HD2 H 3.264 0.000 1 652 67 67 ARG HD3 H 3.264 0.000 1 653 67 67 ARG C C 176.509 0.000 1 654 67 67 ARG CA C 55.883 0.000 1 655 67 67 ARG CB C 31.911 0.000 1 656 67 67 ARG CG C 27.594 0.000 1 657 67 67 ARG CD C 43.908 0.000 1 658 67 67 ARG N N 116.838 0.000 1 659 68 68 VAL H H 7.284 0.000 1 660 68 68 VAL HA H 4.468 0.000 1 661 68 68 VAL HB H 2.409 0.000 1 662 68 68 VAL HG1 H 1.144 0.000 2 663 68 68 VAL HG2 H 1.243 0.000 2 664 68 68 VAL C C 175.192 0.000 1 665 68 68 VAL CA C 61.819 0.000 1 666 68 68 VAL CB C 33.624 0.000 1 667 68 68 VAL CG1 C 23.381 0.000 2 668 68 68 VAL CG2 C 20.116 0.000 2 669 68 68 VAL N N 114.649 0.000 1 670 69 69 ASP H H 9.167 0.000 1 671 69 69 ASP HA H 5.264 0.000 1 672 69 69 ASP HB2 H 3.020 0.000 2 673 69 69 ASP HB3 H 2.870 0.000 2 674 69 69 ASP C C 176.970 0.000 1 675 69 69 ASP CA C 55.811 0.000 1 676 69 69 ASP CB C 44.441 0.000 1 677 69 69 ASP N N 120.972 0.000 1 678 70 70 THR H H 7.477 0.000 1 679 70 70 THR HA H 4.939 0.000 1 680 70 70 THR HB H 4.627 0.000 1 681 70 70 THR HG2 H 1.069 0.000 1 682 70 70 THR CA C 57.823 0.000 1 683 70 70 THR CB C 71.412 0.000 1 684 70 70 THR CG2 C 21.775 0.000 1 685 70 70 THR N N 108.311 0.000 1 686 71 71 PRO HA H 4.235 0.000 1 687 71 71 PRO HB2 H 2.239 0.000 2 688 71 71 PRO HB3 H 2.021 0.000 2 689 71 71 PRO HG2 H 2.208 0.000 2 690 71 71 PRO HG3 H 1.347 0.000 2 691 71 71 PRO HD2 H 4.033 0.000 2 692 71 71 PRO HD3 H 2.789 0.000 2 693 71 71 PRO C C 177.422 0.000 1 694 71 71 PRO CA C 66.002 0.000 1 695 71 71 PRO CB C 32.686 0.000 1 696 71 71 PRO CG C 26.934 0.000 1 697 71 71 PRO CD C 51.937 0.000 1 698 72 72 ARG H H 9.016 0.000 1 699 72 72 ARG HA H 3.609 0.000 1 700 72 72 ARG HB2 H 1.863 0.000 2 701 72 72 ARG HB3 H 1.610 0.000 2 702 72 72 ARG HG2 H 1.648 0.000 2 703 72 72 ARG HG3 H 1.537 0.000 2 704 72 72 ARG HD2 H 3.503 0.000 2 705 72 72 ARG HD3 H 3.015 0.000 2 706 72 72 ARG HE H 9.003 0.000 1 707 72 72 ARG C C 177.616 0.000 1 708 72 72 ARG CA C 60.243 0.000 1 709 72 72 ARG CB C 30.524 0.000 1 710 72 72 ARG CG C 27.692 0.000 1 711 72 72 ARG CD C 42.956 0.000 1 712 72 72 ARG N N 117.972 0.000 1 713 72 72 ARG NE N 83.657 0.000 1 714 73 73 GLU H H 7.838 0.000 1 715 73 73 GLU HA H 4.242 0.000 1 716 73 73 GLU HB2 H 2.487 0.000 2 717 73 73 GLU HB3 H 2.286 0.000 2 718 73 73 GLU HG2 H 2.650 0.000 2 719 73 73 GLU HG3 H 2.497 0.000 2 720 73 73 GLU C C 180.200 0.000 1 721 73 73 GLU CA C 59.226 0.000 1 722 73 73 GLU CB C 30.069 0.000 1 723 73 73 GLU CG C 36.672 0.000 1 724 73 73 GLU N N 116.790 0.000 1 725 74 74 LEU H H 7.703 0.000 1 726 74 74 LEU HA H 4.313 0.000 1 727 74 74 LEU HB2 H 2.434 0.000 2 728 74 74 LEU HB3 H 1.702 0.000 2 729 74 74 LEU HG H 0.988 0.000 1 730 74 74 LEU HD1 H 1.004 0.000 2 731 74 74 LEU HD2 H 1.048 0.000 2 732 74 74 LEU C C 177.023 0.000 1 733 74 74 LEU CA C 58.179 0.000 1 734 74 74 LEU CB C 42.292 0.000 1 735 74 74 LEU CG C 26.470 0.000 1 736 74 74 LEU CD1 C 22.666 0.000 2 737 74 74 LEU CD2 C 22.912 0.000 2 738 74 74 LEU N N 120.656 0.000 1 739 75 75 LEU H H 8.743 0.000 1 740 75 75 LEU HA H 3.894 0.000 1 741 75 75 LEU HB2 H 2.196 0.000 2 742 75 75 LEU HB3 H 1.550 0.000 2 743 75 75 LEU HG H 1.692 0.000 1 744 75 75 LEU HD1 H 0.803 0.000 2 745 75 75 LEU HD2 H 0.881 0.000 2 746 75 75 LEU C C 178.169 0.000 1 747 75 75 LEU CA C 58.562 0.000 1 748 75 75 LEU CB C 42.408 0.000 1 749 75 75 LEU CG C 26.820 0.000 1 750 75 75 LEU CD1 C 24.887 0.000 2 751 75 75 LEU CD2 C 26.582 0.000 2 752 75 75 LEU N N 121.434 0.000 1 753 76 76 ASP H H 8.711 0.000 1 754 76 76 ASP HA H 4.488 0.000 1 755 76 76 ASP HB2 H 2.769 0.000 2 756 76 76 ASP HB3 H 2.721 0.000 2 757 76 76 ASP C C 180.127 0.000 1 758 76 76 ASP CA C 57.487 0.000 1 759 76 76 ASP CB C 40.085 0.000 1 760 76 76 ASP N N 117.849 0.000 1 761 77 77 LEU H H 8.009 0.000 1 762 77 77 LEU HA H 4.303 0.000 1 763 77 77 LEU HB2 H 2.033 0.000 2 764 77 77 LEU HB3 H 1.906 0.000 2 765 77 77 LEU HG H 1.832 0.000 1 766 77 77 LEU HD1 H 0.963 0.000 1 767 77 77 LEU HD2 H 0.963 0.000 1 768 77 77 LEU C C 180.621 0.000 1 769 77 77 LEU CA C 58.439 0.000 1 770 77 77 LEU CB C 42.905 0.000 1 771 77 77 LEU CG C 27.284 0.000 1 772 77 77 LEU CD1 C 25.407 0.000 2 773 77 77 LEU CD2 C 27.052 0.000 2 774 77 77 LEU N N 123.252 0.000 1 775 78 78 ILE H H 8.294 0.000 1 776 78 78 ILE HA H 3.750 0.000 1 777 78 78 ILE HB H 1.946 0.000 1 778 78 78 ILE HG12 H 1.729 0.000 2 779 78 78 ILE HG13 H 1.295 0.000 2 780 78 78 ILE HG2 H 0.850 0.000 1 781 78 78 ILE HD1 H 0.802 0.000 1 782 78 78 ILE C C 177.713 0.000 1 783 78 78 ILE CA C 64.757 0.000 1 784 78 78 ILE CB C 37.402 0.000 1 785 78 78 ILE CG1 C 28.996 0.000 1 786 78 78 ILE CG2 C 17.323 0.000 1 787 78 78 ILE CD1 C 13.355 0.000 1 788 78 78 ILE N N 120.216 0.000 1 789 79 79 ASN H H 8.887 0.000 1 790 79 79 ASN HA H 4.912 0.000 1 791 79 79 ASN HB2 H 3.088 0.000 2 792 79 79 ASN HB3 H 2.771 0.000 2 793 79 79 ASN HD21 H 7.334 0.000 1 794 79 79 ASN HD22 H 7.676 0.000 1 795 79 79 ASN C C 179.524 0.000 1 796 79 79 ASN CA C 55.473 0.000 1 797 79 79 ASN CB C 37.331 0.000 1 798 79 79 ASN N N 118.191 0.000 1 799 79 79 ASN ND2 N 107.999 0.000 1 800 80 80 GLY H H 8.436 0.000 1 801 80 80 GLY HA2 H 4.029 0.000 1 802 80 80 GLY HA3 H 4.029 0.000 1 803 80 80 GLY C C 175.783 0.000 1 804 80 80 GLY CA C 47.166 0.000 1 805 80 80 GLY N N 110.387 0.000 1 806 81 81 ALA H H 7.606 0.000 1 807 81 81 ALA HA H 4.460 0.000 1 808 81 81 ALA HB H 1.629 0.000 1 809 81 81 ALA C C 179.892 0.000 1 810 81 81 ALA CA C 54.389 0.000 1 811 81 81 ALA CB C 18.824 0.000 1 812 81 81 ALA N N 124.420 0.000 1 813 82 82 LEU H H 8.285 0.000 1 814 82 82 LEU HA H 4.214 0.000 1 815 82 82 LEU HB2 H 2.020 0.000 2 816 82 82 LEU HB3 H 1.568 0.000 2 817 82 82 LEU HG H 1.846 0.000 1 818 82 82 LEU HD1 H 0.989 0.000 1 819 82 82 LEU HD2 H 0.989 0.000 1 820 82 82 LEU C C 178.884 0.000 1 821 82 82 LEU CA C 57.098 0.000 1 822 82 82 LEU CB C 42.739 0.000 1 823 82 82 LEU CG C 27.354 0.000 1 824 82 82 LEU CD1 C 24.011 0.000 2 825 82 82 LEU CD2 C 26.107 0.000 2 826 82 82 LEU N N 120.239 0.000 1 827 83 83 ALA H H 7.973 0.000 1 828 83 83 ALA HA H 4.299 0.000 1 829 83 83 ALA HB H 1.612 0.000 1 830 83 83 ALA C C 178.788 0.000 1 831 83 83 ALA CA C 54.049 0.000 1 832 83 83 ALA CB C 18.944 0.000 1 833 83 83 ALA N N 121.614 0.000 1 834 84 84 GLU H H 7.753 0.000 1 835 84 84 GLU HA H 4.385 0.000 1 836 84 84 GLU HB2 H 2.256 0.000 2 837 84 84 GLU HB3 H 2.128 0.000 2 838 84 84 GLU HG2 H 2.530 0.000 2 839 84 84 GLU HG3 H 2.471 0.000 2 840 84 84 GLU C C 176.406 0.000 1 841 84 84 GLU CA C 56.872 0.000 1 842 84 84 GLU CB C 29.773 0.000 1 843 84 84 GLU CG C 35.946 0.000 1 844 84 84 GLU N N 117.412 0.000 1 845 85 85 ALA H H 7.832 0.000 1 846 85 85 ALA HA H 4.471 0.000 1 847 85 85 ALA HB H 1.576 0.000 1 848 85 85 ALA C C 176.625 0.000 1 849 85 85 ALA CA C 52.679 0.000 1 850 85 85 ALA CB C 19.702 0.000 1 851 85 85 ALA N N 124.256 0.000 1 852 86 86 ALA H H 7.954 0.000 1 853 86 86 ALA HA H 4.217 0.000 1 854 86 86 ALA CA C 54.313 0.000 1 855 86 86 ALA CB C 20.191 0.000 1 856 86 86 ALA N N 129.339 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SDO _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 1 101 1 SDO H28A H 3.920 0.000 2 2 101 1 SDO H28B H 3.919 0.000 2 3 101 1 SDO H30A H 0.920 0.000 2 4 101 1 SDO H30B H 0.920 0.000 2 5 101 1 SDO H30C H 0.920 0.000 2 6 101 1 SDO H31A H 1.060 0.000 2 7 101 1 SDO H31B H 1.060 0.000 2 8 101 1 SDO H31C H 1.060 0.000 2 9 101 1 SDO H32A H 4.122 0.000 1 10 101 1 SDO H36A H 8.110 0.000 1 11 101 1 SDO H37A H 3.638 0.000 2 12 101 1 SDO H37B H 3.638 0.000 2 13 101 1 SDO H38A H 2.576 0.000 2 14 101 1 SDO H38B H 2.576 0.000 2 15 101 1 SDO H41A H 8.292 0.000 1 16 101 1 SDO H42A H 3.462 0.000 2 17 101 1 SDO H42B H 3.462 0.000 2 18 101 1 SDO H5A H 2.107 0.000 2 19 101 1 SDO H5B H 2.107 0.000 2 20 101 1 SDO H6A H 2.514 0.000 2 21 101 1 SDO H6B H 2.514 0.000 2 22 101 1 SDO H8A H 2.194 0.000 1 23 101 1 SDO H8B H 2.194 0.000 1 24 101 1 SDO H8C H 2.194 0.000 1 stop_ save_