data_25287 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor ; _BMRB_accession_number 25287 _BMRB_flat_file_name bmr25287.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" 484 "13C chemical shifts" 355 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25284 '3,7-dioxo-octyl 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 '5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity SXR $entity_SXR 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 ; The 42nd residue is attached to SXR, 5-phenyl-3-oxo-pentyl ester; that is covalently bound to the Streptomyces coelicolor actinorhodin (act) PKS 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 25284 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_SXR _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_SXR (N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide)" _BMRB_code SXR _PDB_code SXR _Molecular_mass 502.561 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _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 . ? C11 C11 C . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? C7 C7 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C2 C2 C . 0 . ? C1 C1 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 . ? H11A H11A H . 0 . ? H10A H10A H . 0 . ? H9A H9A H . 0 . ? H8A H8A H . 0 . ? H7A H7A H . 0 . ? H5A H5A H . 0 . ? H5B H5B H . 0 . ? H4A H4A H . 0 . ? H4B H4B H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? H1A H1A H . 0 . ? H1B H1B 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 ? ? DOUB C11 C10 ? ? SING C11 C6 ? ? SING C10 C9 ? ? DOUB C9 C8 ? ? SING C8 C7 ? ? DOUB C7 C6 ? ? SING C6 C5 ? ? SING C5 C4 ? ? SING C4 C3 ? ? DOUB C3 O3 ? ? SING C3 C2 ? ? SING C2 C1 ? ? 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 C11 H11A ? ? SING C10 H10A ? ? SING C9 H9A ? ? SING C8 H8A ? ? SING C7 H7A ? ? SING C5 H5A ? ? SING C5 H5B ? ? SING C4 H4A ? ? SING C4 H4B ? ? SING C2 H2A ? ? SING C2 H2B ? ? SING C1 H1A ? ? SING C1 H1B ? ? 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 $entity 'Streptomyces coelicolor' 1902 Bacteria . Streptomyces coelicolor A3(2) 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 11c' 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_ARIA _Saveframe_category software _Name ARIA _Version 2.2 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 v1.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ 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_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' 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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 20 . mM pH 5.5 0.1 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 C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-13C NOESY' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N 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 4.280 0.000 1 2 2 2 ALA HB H 1.645 0.000 1 3 2 2 ALA C C 173.689 0.000 1 4 2 2 ALA CA C 52.026 0.000 1 5 2 2 ALA CB C 20.087 0.000 1 6 3 3 THR H H 8.666 0.000 1 7 3 3 THR HA H 4.386 0.000 1 8 3 3 THR HB H 4.182 0.000 1 9 3 3 THR HG2 H 1.374 0.000 1 10 3 3 THR C C 172.917 0.000 1 11 3 3 THR CA C 62.723 0.000 1 12 3 3 THR CB C 69.857 0.000 1 13 3 3 THR CG2 C 22.063 0.000 1 14 3 3 THR N N 117.470 0.000 1 15 4 4 LEU H H 8.154 0.000 1 16 4 4 LEU HA H 4.360 0.000 1 17 4 4 LEU HB2 H 1.604 0.000 2 18 4 4 LEU HB3 H 1.480 0.000 2 19 4 4 LEU HG H 1.705 0.000 1 20 4 4 LEU HD1 H 0.885 0.000 2 21 4 4 LEU HD2 H 0.946 0.000 2 22 4 4 LEU C C 177.201 0.000 1 23 4 4 LEU CA C 54.852 0.000 1 24 4 4 LEU CB C 42.706 0.000 1 25 4 4 LEU CG C 27.286 0.000 1 26 4 4 LEU CD1 C 23.680 0.000 2 27 4 4 LEU CD2 C 25.201 0.000 2 28 4 4 LEU N N 124.455 0.000 1 29 5 5 LEU H H 9.421 0.000 1 30 5 5 LEU HA H 4.544 0.000 1 31 5 5 LEU HB2 H 1.584 0.000 2 32 5 5 LEU HB3 H 1.371 0.000 2 33 5 5 LEU HG H 1.563 0.000 1 34 5 5 LEU HD1 H 0.601 0.000 2 35 5 5 LEU HD2 H 0.639 0.000 2 36 5 5 LEU C C 177.915 0.000 1 37 5 5 LEU CA C 55.376 0.000 1 38 5 5 LEU CB C 42.862 0.000 1 39 5 5 LEU CG C 27.706 0.000 1 40 5 5 LEU CD1 C 25.533 0.000 2 41 5 5 LEU CD2 C 25.357 0.000 2 42 5 5 LEU N N 124.433 0.000 1 43 6 6 THR H H 9.044 0.000 1 44 6 6 THR HA H 4.795 0.000 1 45 6 6 THR HB H 4.847 0.000 1 46 6 6 THR HG2 H 1.402 0.000 1 47 6 6 THR C C 175.951 0.000 1 48 6 6 THR CA C 60.542 0.000 1 49 6 6 THR CB C 72.503 0.000 1 50 6 6 THR CG2 C 21.718 0.000 1 51 6 6 THR N N 114.654 0.000 1 52 7 7 THR H H 8.840 0.000 1 53 7 7 THR HA H 3.865 0.000 1 54 7 7 THR HB H 4.330 0.000 1 55 7 7 THR HG2 H 1.383 0.000 1 56 7 7 THR C C 176.562 0.000 1 57 7 7 THR CA C 67.278 0.000 1 58 7 7 THR CB C 68.436 0.000 1 59 7 7 THR CG2 C 23.492 0.000 1 60 7 7 THR N N 115.400 0.000 1 61 8 8 ASP H H 8.239 0.000 1 62 8 8 ASP HA H 4.618 0.000 1 63 8 8 ASP HB2 H 2.709 0.000 2 64 8 8 ASP HB3 H 2.703 0.000 2 65 8 8 ASP C C 178.508 0.000 1 66 8 8 ASP CA C 57.797 0.000 1 67 8 8 ASP CB C 41.334 0.000 1 68 8 8 ASP N N 119.982 0.000 1 69 9 9 ASP H H 7.891 0.000 1 70 9 9 ASP HA H 4.543 0.000 1 71 9 9 ASP HB2 H 3.026 0.000 2 72 9 9 ASP HB3 H 2.678 0.000 2 73 9 9 ASP C C 179.377 0.000 1 74 9 9 ASP CA C 57.690 0.000 1 75 9 9 ASP CB C 41.697 0.000 1 76 9 9 ASP N N 120.252 0.000 1 77 10 10 LEU H H 8.047 0.000 1 78 10 10 LEU HA H 4.205 0.000 1 79 10 10 LEU HB2 H 2.316 0.000 2 80 10 10 LEU HB3 H 1.576 0.000 2 81 10 10 LEU HG H 1.890 0.000 1 82 10 10 LEU HD1 H 1.035 0.000 2 83 10 10 LEU HD2 H 1.118 0.000 2 84 10 10 LEU C C 177.462 0.000 1 85 10 10 LEU CA C 57.960 0.000 1 86 10 10 LEU CB C 42.043 0.000 1 87 10 10 LEU CG C 27.671 0.000 1 88 10 10 LEU CD1 C 23.706 0.000 2 89 10 10 LEU CD2 C 27.916 0.000 2 90 10 10 LEU N N 121.161 0.000 1 91 11 11 ARG H H 8.827 0.000 1 92 11 11 ARG HA H 3.551 0.000 1 93 11 11 ARG HB2 H 2.053 0.000 2 94 11 11 ARG HB3 H 2.033 0.000 2 95 11 11 ARG HG2 H 1.408 0.000 2 96 11 11 ARG HG3 H 1.193 0.000 2 97 11 11 ARG HD2 H 3.223 0.000 2 98 11 11 ARG HD3 H 3.189 0.000 2 99 11 11 ARG HE H 7.321 0.000 1 100 11 11 ARG C C 177.728 0.000 1 101 11 11 ARG CA C 60.583 0.000 1 102 11 11 ARG CB C 30.595 0.000 1 103 11 11 ARG CG C 27.500 0.000 1 104 11 11 ARG CD C 43.536 0.000 1 105 11 11 ARG N N 119.706 0.000 1 106 11 11 ARG NE N 83.606 0.000 1 107 12 12 ARG H H 8.017 0.000 1 108 12 12 ARG HA H 4.028 0.000 1 109 12 12 ARG HB2 H 2.010 0.000 2 110 12 12 ARG HB3 H 1.970 0.000 2 111 12 12 ARG HG2 H 1.921 0.000 2 112 12 12 ARG HG3 H 1.686 0.000 2 113 12 12 ARG HD2 H 3.371 0.000 2 114 12 12 ARG HD3 H 3.306 0.000 2 115 12 12 ARG HE H 7.533 0.000 1 116 12 12 ARG C C 178.374 0.000 1 117 12 12 ARG CA C 59.735 0.000 1 118 12 12 ARG CB C 30.436 0.000 1 119 12 12 ARG CG C 28.259 0.000 1 120 12 12 ARG CD C 43.492 0.000 1 121 12 12 ARG N N 115.595 0.000 1 122 12 12 ARG NE N 84.810 0.000 1 123 13 13 ALA H H 7.718 0.000 1 124 13 13 ALA HA H 4.376 0.000 1 125 13 13 ALA HB H 1.658 0.000 1 126 13 13 ALA C C 180.021 0.000 1 127 13 13 ALA CA C 55.034 0.000 1 128 13 13 ALA CB C 18.637 0.000 1 129 13 13 ALA N N 119.879 0.000 1 130 14 14 LEU H H 8.381 0.000 1 131 14 14 LEU HA H 4.370 0.000 1 132 14 14 LEU HB2 H 1.977 0.000 2 133 14 14 LEU HB3 H 1.434 0.000 2 134 14 14 LEU HG H 1.845 0.000 1 135 14 14 LEU HD1 H 0.731 0.000 2 136 14 14 LEU HD2 H 0.884 0.000 2 137 14 14 LEU C C 180.305 0.000 1 138 14 14 LEU CA C 57.631 0.000 1 139 14 14 LEU CB C 41.789 0.000 1 140 14 14 LEU CG C 27.223 0.000 1 141 14 14 LEU CD1 C 23.410 0.000 2 142 14 14 LEU CD2 C 26.753 0.000 2 143 14 14 LEU N N 119.118 0.000 1 144 15 15 VAL H H 8.465 0.000 1 145 15 15 VAL HA H 3.923 0.000 1 146 15 15 VAL HB H 2.265 0.000 1 147 15 15 VAL HG1 H 1.031 0.000 2 148 15 15 VAL HG2 H 1.116 0.000 2 149 15 15 VAL C C 178.980 0.000 1 150 15 15 VAL CA C 65.976 0.000 1 151 15 15 VAL CB C 32.062 0.000 1 152 15 15 VAL CG1 C 21.436 0.000 2 153 15 15 VAL CG2 C 22.787 0.000 2 154 15 15 VAL N N 120.187 0.000 1 155 16 16 GLU H H 8.244 0.000 1 156 16 16 GLU HA H 4.206 0.000 1 157 16 16 GLU HB2 H 2.251 0.000 2 158 16 16 GLU HB3 H 2.134 0.000 2 159 16 16 GLU HG2 H 2.623 0.000 2 160 16 16 GLU HG3 H 2.388 0.000 2 161 16 16 GLU C C 178.468 0.000 1 162 16 16 GLU CA C 58.858 0.000 1 163 16 16 GLU CB C 29.824 0.000 1 164 16 16 GLU CG C 36.718 0.000 1 165 16 16 GLU N N 119.725 0.000 1 166 17 17 SER H H 7.801 0.000 1 167 17 17 SER HA H 4.559 0.000 1 168 17 17 SER HB2 H 4.121 0.000 2 169 17 17 SER HB3 H 4.048 0.000 2 170 17 17 SER C C 174.220 0.000 1 171 17 17 SER CA C 59.836 0.000 1 172 17 17 SER CB C 64.116 0.000 1 173 17 17 SER N N 113.737 0.000 1 174 18 18 ALA H H 7.840 0.000 1 175 18 18 ALA HA H 4.358 0.000 1 176 18 18 ALA HB H 1.524 0.000 1 177 18 18 ALA C C 178.204 0.000 1 178 18 18 ALA CA C 52.997 0.000 1 179 18 18 ALA CB C 19.943 0.000 1 180 18 18 ALA N N 123.111 0.000 1 181 19 19 GLY H H 8.241 0.000 1 182 19 19 GLY HA2 H 4.056 0.000 2 183 19 19 GLY HA3 H 4.054 0.000 2 184 19 19 GLY C C 174.345 0.000 1 185 19 19 GLY CA C 45.614 0.000 1 186 19 19 GLY N N 107.422 0.000 1 187 20 20 GLU H H 8.465 0.000 1 188 20 20 GLU HA H 4.476 0.000 1 189 20 20 GLU HB2 H 2.236 0.000 2 190 20 20 GLU HB3 H 2.070 0.000 2 191 20 20 GLU HG2 H 2.416 0.000 2 192 20 20 GLU HG3 H 2.414 0.000 2 193 20 20 GLU C C 176.751 0.000 1 194 20 20 GLU CA C 56.694 0.000 1 195 20 20 GLU CB C 29.981 0.000 1 196 20 20 GLU CG C 35.584 0.000 1 197 20 20 GLU N N 120.167 0.000 1 198 21 21 THR H H 8.249 0.000 1 199 21 21 THR HA H 4.506 0.000 1 200 21 21 THR HB H 4.359 0.000 1 201 21 21 THR HG2 H 1.231 0.000 1 202 21 21 THR C C 174.502 0.000 1 203 21 21 THR CA C 61.751 0.000 1 204 21 21 THR CB C 70.068 0.000 1 205 21 21 THR CG2 C 21.717 0.000 1 206 21 21 THR N N 113.985 0.000 1 207 22 22 ASP H H 8.485 0.000 1 208 22 22 ASP HA H 4.724 0.000 1 209 22 22 ASP HB2 H 2.837 0.000 1 210 22 22 ASP HB3 H 2.837 0.000 1 211 22 22 ASP C C 176.791 0.000 1 212 22 22 ASP CA C 54.670 0.000 1 213 22 22 ASP CB C 40.849 0.000 1 214 22 22 ASP N N 122.104 0.000 1 215 23 23 GLY H H 8.489 0.000 1 216 23 23 GLY HA2 H 4.064 0.000 1 217 23 23 GLY HA3 H 4.064 0.000 1 218 23 23 GLY C C 174.744 0.000 1 219 23 23 GLY CA C 45.807 0.000 1 220 23 23 GLY N N 109.344 0.000 1 221 24 24 THR H H 8.106 0.000 1 222 24 24 THR HA H 4.332 0.000 1 223 24 24 THR HB H 4.222 0.000 1 224 24 24 THR HG2 H 1.261 0.000 1 225 24 24 THR C C 174.200 0.000 1 226 24 24 THR CA C 62.961 0.000 1 227 24 24 THR CB C 69.827 0.000 1 228 24 24 THR CG2 C 21.756 0.000 1 229 24 24 THR N N 115.594 0.000 1 230 25 25 ASP H H 8.590 0.000 1 231 25 25 ASP HA H 4.713 0.000 1 232 25 25 ASP HB2 H 2.870 0.000 2 233 25 25 ASP HB3 H 2.798 0.000 2 234 25 25 ASP C C 176.115 0.000 1 235 25 25 ASP CA C 54.341 0.000 1 236 25 25 ASP CB C 40.939 0.000 1 237 25 25 ASP N N 123.567 0.000 1 238 26 26 LEU H H 8.448 0.000 1 239 26 26 LEU HA H 4.361 0.000 1 240 26 26 LEU HB2 H 1.460 0.000 2 241 26 26 LEU HB3 H 1.257 0.000 2 242 26 26 LEU HG H 1.581 0.000 1 243 26 26 LEU HD1 H 0.697 0.000 2 244 26 26 LEU HD2 H 0.803 0.000 2 245 26 26 LEU C C 176.463 0.000 1 246 26 26 LEU CA C 54.279 0.000 1 247 26 26 LEU CB C 41.150 0.000 1 248 26 26 LEU CG C 26.886 0.000 1 249 26 26 LEU CD1 C 23.450 0.000 2 250 26 26 LEU CD2 C 26.315 0.000 2 251 26 26 LEU N N 123.589 0.000 1 252 27 27 SER H H 8.248 0.000 1 253 27 27 SER HA H 4.320 0.000 1 254 27 27 SER HB2 H 4.040 0.000 2 255 27 27 SER HB3 H 3.972 0.000 2 256 27 27 SER C C 175.108 0.000 1 257 27 27 SER CA C 59.694 0.000 1 258 27 27 SER CB C 64.214 0.000 1 259 27 27 SER N N 115.188 0.000 1 260 28 28 GLY H H 8.568 0.000 1 261 28 28 GLY HA2 H 4.249 0.000 2 262 28 28 GLY HA3 H 3.882 0.000 2 263 28 28 GLY C C 174.255 0.000 1 264 28 28 GLY CA C 45.416 0.000 1 265 28 28 GLY N N 111.343 0.000 1 266 29 29 ASP H H 8.663 0.000 1 267 29 29 ASP HA H 4.845 0.000 1 268 29 29 ASP HB2 H 2.890 0.000 2 269 29 29 ASP HB3 H 2.680 0.000 2 270 29 29 ASP C C 176.437 0.000 1 271 29 29 ASP CA C 54.266 0.000 1 272 29 29 ASP CB C 39.632 0.000 1 273 29 29 ASP N N 122.959 0.000 1 274 30 30 PHE H H 8.048 0.000 1 275 30 30 PHE HA H 4.723 0.000 1 276 30 30 PHE HB2 H 3.304 0.000 2 277 30 30 PHE HB3 H 3.035 0.000 2 278 30 30 PHE HD1 H 7.322 0.000 3 279 30 30 PHE HD2 H 7.322 0.000 3 280 30 30 PHE HE1 H 7.217 0.000 3 281 30 30 PHE HE2 H 7.217 0.000 3 282 30 30 PHE HZ H 7.321 0.000 1 283 30 30 PHE C C 175.418 0.000 1 284 30 30 PHE CA C 57.743 0.000 1 285 30 30 PHE CB C 40.403 0.000 1 286 30 30 PHE CD1 C 132.280 0.000 3 287 30 30 PHE CD2 C 132.280 0.000 3 288 30 30 PHE CE1 C 130.423 0.000 3 289 30 30 PHE CE2 C 130.423 0.000 3 290 30 30 PHE CZ C 128.801 0.000 1 291 30 30 PHE N N 121.956 0.000 1 292 31 31 LEU H H 7.525 0.000 1 293 31 31 LEU HA H 3.323 0.000 1 294 31 31 LEU HB2 H 1.637 0.000 2 295 31 31 LEU HB3 H 1.040 0.000 2 296 31 31 LEU HG H 1.212 0.000 1 297 31 31 LEU HD1 H 0.476 0.000 2 298 31 31 LEU HD2 H 0.791 0.000 2 299 31 31 LEU C C 176.455 0.000 1 300 31 31 LEU CA C 57.861 0.000 1 301 31 31 LEU CB C 42.167 0.000 1 302 31 31 LEU CG C 26.992 0.000 1 303 31 31 LEU CD1 C 23.890 0.000 2 304 31 31 LEU CD2 C 25.392 0.000 2 305 31 31 LEU N N 118.664 0.000 1 306 32 32 ASP H H 8.025 0.000 1 307 32 32 ASP HA H 5.049 0.000 1 308 32 32 ASP HB2 H 3.038 0.000 2 309 32 32 ASP HB3 H 2.361 0.000 2 310 32 32 ASP C C 175.876 0.000 1 311 32 32 ASP CA C 53.700 0.000 1 312 32 32 ASP CB C 41.780 0.000 1 313 32 32 ASP N N 111.809 0.000 1 314 33 33 LEU H H 7.213 0.000 1 315 33 33 LEU HA H 4.333 0.000 1 316 33 33 LEU HB2 H 1.770 0.000 2 317 33 33 LEU HB3 H 1.416 0.000 2 318 33 33 LEU HG H 1.778 0.000 1 319 33 33 LEU HD1 H 0.951 0.000 2 320 33 33 LEU HD2 H 1.054 0.000 2 321 33 33 LEU C C 174.910 0.000 1 322 33 33 LEU CA C 54.333 0.000 1 323 33 33 LEU CB C 42.451 0.000 1 324 33 33 LEU CG C 26.965 0.000 1 325 33 33 LEU CD1 C 22.368 0.000 2 326 33 33 LEU CD2 C 26.168 0.000 2 327 33 33 LEU N N 122.121 0.000 1 328 34 34 ARG H H 8.434 0.000 1 329 34 34 ARG HA H 4.731 0.000 1 330 34 34 ARG HB2 H 2.190 0.000 2 331 34 34 ARG HB3 H 1.840 0.000 2 332 34 34 ARG HG2 H 1.930 0.000 2 333 34 34 ARG HG3 H 1.629 0.000 2 334 34 34 ARG HD2 H 3.414 0.000 2 335 34 34 ARG HD3 H 3.350 0.000 2 336 34 34 ARG HE H 7.872 0.000 1 337 34 34 ARG C C 180.010 0.000 1 338 34 34 ARG CA C 55.394 0.000 1 339 34 34 ARG CB C 30.203 0.000 1 340 34 34 ARG CG C 28.385 0.000 1 341 34 34 ARG CD C 43.581 0.000 1 342 34 34 ARG N N 116.262 0.000 1 343 34 34 ARG NE N 85.010 0.000 1 344 35 35 PHE H H 8.372 0.000 1 345 35 35 PHE HA H 4.368 0.000 1 346 35 35 PHE HB2 H 3.540 0.000 2 347 35 35 PHE HB3 H 3.081 0.000 2 348 35 35 PHE HD1 H 7.168 0.000 3 349 35 35 PHE HD2 H 7.168 0.000 3 350 35 35 PHE HE1 H 6.956 0.000 3 351 35 35 PHE HE2 H 6.956 0.000 3 352 35 35 PHE HZ H 6.886 0.000 1 353 35 35 PHE C C 178.684 0.000 1 354 35 35 PHE CA C 62.854 0.000 1 355 35 35 PHE CB C 38.035 0.000 1 356 35 35 PHE CD1 C 131.188 0.000 3 357 35 35 PHE CD2 C 131.188 0.000 3 358 35 35 PHE CE1 C 130.702 0.000 3 359 35 35 PHE CE2 C 130.702 0.000 3 360 35 35 PHE CZ C 127.833 0.000 1 361 35 35 PHE N N 122.494 0.000 1 362 36 36 GLU H H 9.628 0.000 1 363 36 36 GLU HA H 4.359 0.000 1 364 36 36 GLU HB2 H 2.212 0.000 2 365 36 36 GLU HB3 H 2.148 0.000 2 366 36 36 GLU HG2 H 2.510 0.000 1 367 36 36 GLU HG3 H 2.510 0.000 1 368 36 36 GLU C C 178.439 0.000 1 369 36 36 GLU CA C 59.213 0.000 1 370 36 36 GLU CB C 29.371 0.000 1 371 36 36 GLU CG C 35.552 0.000 1 372 36 36 GLU N N 116.928 0.000 1 373 37 37 ASP H H 7.590 0.000 1 374 37 37 ASP HA H 4.803 0.000 1 375 37 37 ASP HB2 H 3.050 0.000 2 376 37 37 ASP HB3 H 3.030 0.000 2 377 37 37 ASP C C 177.830 0.000 1 378 37 37 ASP CA C 56.451 0.000 1 379 37 37 ASP CB C 41.326 0.000 1 380 37 37 ASP N N 118.437 0.000 1 381 38 38 ILE H H 7.705 0.000 1 382 38 38 ILE HA H 4.576 0.000 1 383 38 38 ILE HB H 2.409 0.000 1 384 38 38 ILE HG12 H 1.829 0.000 2 385 38 38 ILE HG13 H 1.503 0.000 2 386 38 38 ILE HG2 H 1.048 0.000 1 387 38 38 ILE HD1 H 0.869 0.000 1 388 38 38 ILE C C 176.099 0.000 1 389 38 38 ILE CA C 62.157 0.000 1 390 38 38 ILE CB C 38.774 0.000 1 391 38 38 ILE CG1 C 27.576 0.000 1 392 38 38 ILE CG2 C 18.958 0.000 1 393 38 38 ILE CD1 C 13.589 0.000 1 394 38 38 ILE N N 113.604 0.000 1 395 39 39 GLY H H 7.736 0.000 1 396 39 39 GLY HA2 H 4.246 0.000 2 397 39 39 GLY HA3 H 3.858 0.000 2 398 39 39 GLY C C 176.099 0.000 1 399 39 39 GLY CA C 46.338 0.000 1 400 39 39 GLY N N 106.766 0.000 1 401 40 40 TYR H H 7.985 0.000 1 402 40 40 TYR HA H 4.587 0.000 1 403 40 40 TYR HB2 H 2.955 0.000 2 404 40 40 TYR HB3 H 2.831 0.000 2 405 40 40 TYR HD1 H 6.974 0.000 3 406 40 40 TYR HD2 H 6.974 0.000 3 407 40 40 TYR HE1 H 6.743 0.000 3 408 40 40 TYR HE2 H 6.743 0.000 3 409 40 40 TYR C C 174.516 0.000 1 410 40 40 TYR CA C 58.402 0.000 1 411 40 40 TYR CB C 40.246 0.000 1 412 40 40 TYR CD1 C 131.897 0.000 3 413 40 40 TYR CD2 C 131.897 0.000 3 414 40 40 TYR CE1 C 118.102 0.000 3 415 40 40 TYR CE2 C 118.102 0.000 3 416 40 40 TYR N N 121.301 0.000 1 417 41 41 ASP H H 8.032 0.000 1 418 41 41 ASP HA H 4.748 0.000 1 419 41 41 ASP HB2 H 3.281 0.000 2 420 41 41 ASP HB3 H 2.859 0.000 2 421 41 41 ASP C C 175.766 0.000 1 422 41 41 ASP CA C 52.574 0.000 1 423 41 41 ASP CB C 41.752 0.000 1 424 41 41 ASP N N 123.242 0.000 1 425 42 42 SER H H 8.929 0.000 1 426 42 42 SER HA H 4.203 0.000 1 427 42 42 SER HB2 H 4.180 0.000 2 428 42 42 SER HB3 H 4.325 0.000 2 429 42 42 SER C C 175.951 0.000 1 430 42 42 SER CA C 60.495 0.000 1 431 42 42 SER CB C 65.773 0.000 1 432 42 42 SER N N 114.147 0.000 1 433 43 43 LEU H H 7.823 0.000 1 434 43 43 LEU HA H 4.253 0.000 1 435 43 43 LEU HB2 H 2.332 0.000 2 436 43 43 LEU HB3 H 1.849 0.000 2 437 43 43 LEU HG H 1.725 0.000 1 438 43 43 LEU HD1 H 1.013 0.000 2 439 43 43 LEU HD2 H 1.061 0.000 2 440 43 43 LEU C C 178.993 0.000 1 441 43 43 LEU CA C 58.450 0.000 1 442 43 43 LEU CB C 41.124 0.000 1 443 43 43 LEU CG C 27.504 0.000 1 444 43 43 LEU CD1 C 24.543 0.000 1 445 43 43 LEU CD2 C 24.543 0.000 1 446 43 43 LEU N N 124.030 0.000 1 447 44 44 ALA H H 8.122 0.000 1 448 44 44 ALA HA H 4.292 0.000 1 449 44 44 ALA HB H 1.522 0.000 1 450 44 44 ALA C C 181.850 0.000 1 451 44 44 ALA CA C 55.114 0.000 1 452 44 44 ALA CB C 18.739 0.000 1 453 44 44 ALA N N 123.003 0.000 1 454 45 45 LEU H H 8.399 0.000 1 455 45 45 LEU HA H 3.889 0.000 1 456 45 45 LEU HB2 H 1.475 0.000 2 457 45 45 LEU HB3 H 1.429 0.000 2 458 45 45 LEU HG H 1.382 0.000 1 459 45 45 LEU HD1 H 0.230 0.000 2 460 45 45 LEU HD2 H 0.340 0.000 2 461 45 45 LEU C C 178.320 0.000 1 462 45 45 LEU CA C 58.231 0.000 1 463 45 45 LEU CB C 41.328 0.000 1 464 45 45 LEU CG C 26.880 0.000 1 465 45 45 LEU CD1 C 23.833 0.000 2 466 45 45 LEU CD2 C 24.106 0.000 2 467 45 45 LEU N N 120.894 0.000 1 468 46 46 MET H H 8.240 0.000 1 469 46 46 MET HA H 4.195 0.000 1 470 46 46 MET HB2 H 2.280 0.000 2 471 46 46 MET HB3 H 2.272 0.000 2 472 46 46 MET HG2 H 2.765 0.000 2 473 46 46 MET HG3 H 2.680 0.000 2 474 46 46 MET C C 179.596 0.000 1 475 46 46 MET CA C 58.925 0.000 1 476 46 46 MET CB C 32.262 0.000 1 477 46 46 MET CG C 32.262 0.000 1 478 46 46 MET N N 119.837 0.000 1 479 47 47 GLU H H 8.460 0.000 1 480 47 47 GLU HA H 4.196 0.000 1 481 47 47 GLU HB2 H 2.330 0.000 2 482 47 47 GLU HB3 H 2.196 0.000 2 483 47 47 GLU HG2 H 2.599 0.000 2 484 47 47 GLU HG3 H 2.453 0.000 2 485 47 47 GLU C C 179.213 0.000 1 486 47 47 GLU CA C 59.435 0.000 1 487 47 47 GLU CB C 29.094 0.000 1 488 47 47 GLU CG C 35.290 0.000 1 489 47 47 GLU N N 120.516 0.000 1 490 48 48 THR H H 8.292 0.000 1 491 48 48 THR HA H 3.939 0.000 1 492 48 48 THR HB H 4.401 0.000 1 493 48 48 THR HG2 H 1.113 0.000 1 494 48 48 THR C C 176.261 0.000 1 495 48 48 THR CA C 67.890 0.000 1 496 48 48 THR CB C 68.201 0.000 1 497 48 48 THR CG2 C 20.776 0.000 1 498 48 48 THR N N 118.558 0.000 1 499 49 49 ALA H H 8.701 0.000 1 500 49 49 ALA HA H 3.923 0.000 1 501 49 49 ALA HB H 1.457 0.000 1 502 49 49 ALA C C 178.716 0.000 1 503 49 49 ALA CA C 56.172 0.000 1 504 49 49 ALA CB C 17.592 0.000 1 505 49 49 ALA N N 123.758 0.000 1 506 50 50 ALA H H 8.186 0.000 1 507 50 50 ALA HA H 4.260 0.000 1 508 50 50 ALA HB H 1.638 0.000 1 509 50 50 ALA C C 181.260 0.000 1 510 50 50 ALA CA C 55.470 0.000 1 511 50 50 ALA CB C 18.200 0.000 1 512 50 50 ALA N N 119.554 0.000 1 513 51 51 ARG H H 8.148 0.000 1 514 51 51 ARG HA H 4.238 0.000 1 515 51 51 ARG HB2 H 2.181 0.000 2 516 51 51 ARG HB3 H 2.036 0.000 2 517 51 51 ARG HG2 H 1.986 0.000 2 518 51 51 ARG HG3 H 1.725 0.000 2 519 51 51 ARG HD2 H 3.413 0.000 2 520 51 51 ARG HD3 H 3.293 0.000 2 521 51 51 ARG HE H 7.513 0.000 1 522 51 51 ARG C C 179.596 0.000 1 523 51 51 ARG CA C 59.234 0.000 1 524 51 51 ARG CB C 30.561 0.000 1 525 51 51 ARG CG C 28.108 0.000 1 526 51 51 ARG CD C 43.670 0.000 1 527 51 51 ARG N N 119.700 0.000 1 528 51 51 ARG NE N 85.026 0.000 1 529 52 52 LEU H H 8.461 0.000 1 530 52 52 LEU HA H 4.313 0.000 1 531 52 52 LEU HB2 H 2.209 0.000 2 532 52 52 LEU HB3 H 1.443 0.000 2 533 52 52 LEU HG H 2.046 0.000 1 534 52 52 LEU HD1 H 0.864 0.000 2 535 52 52 LEU HD2 H 1.019 0.000 2 536 52 52 LEU C C 179.220 0.000 1 537 52 52 LEU CA C 58.230 0.000 1 538 52 52 LEU CB C 42.589 0.000 1 539 52 52 LEU CG C 26.523 0.000 1 540 52 52 LEU CD1 C 23.651 0.000 2 541 52 52 LEU CD2 C 26.522 0.000 2 542 52 52 LEU N N 120.257 0.000 1 543 53 53 GLU H H 8.879 0.000 1 544 53 53 GLU HA H 4.114 0.000 1 545 53 53 GLU HB2 H 2.472 0.000 2 546 53 53 GLU HB3 H 2.364 0.000 2 547 53 53 GLU HG2 H 2.762 0.000 2 548 53 53 GLU HG3 H 2.356 0.000 2 549 53 53 GLU C C 179.290 0.000 1 550 53 53 GLU CA C 60.110 0.000 1 551 53 53 GLU CB C 29.130 0.000 1 552 53 53 GLU CG C 34.814 0.000 1 553 53 53 GLU N N 119.122 0.000 1 554 54 54 SER H H 8.072 0.000 1 555 54 54 SER HA H 4.382 0.000 1 556 54 54 SER HB2 H 4.123 0.000 2 557 54 54 SER HB3 H 4.104 0.000 2 558 54 54 SER C C 176.971 0.000 1 559 54 54 SER CA C 61.234 0.000 1 560 54 54 SER CB C 63.087 0.000 1 561 54 54 SER N N 112.922 0.000 1 562 55 55 ARG H H 8.170 0.000 1 563 55 55 ARG HA H 4.093 0.000 1 564 55 55 ARG HB2 H 1.880 0.000 2 565 55 55 ARG HB3 H 1.579 0.000 2 566 55 55 ARG HG2 H 1.353 0.000 2 567 55 55 ARG HG3 H 0.982 0.000 2 568 55 55 ARG HD2 H 3.082 0.000 2 569 55 55 ARG HD3 H 3.007 0.000 2 570 55 55 ARG HE H 7.187 0.000 1 571 55 55 ARG C C 177.858 0.000 1 572 55 55 ARG CA C 58.856 0.000 1 573 55 55 ARG CB C 30.834 0.000 1 574 55 55 ARG CG C 27.020 0.000 1 575 55 55 ARG CD C 43.546 0.000 1 576 55 55 ARG N N 120.579 0.000 1 577 55 55 ARG NE N 84.825 0.000 1 578 56 56 TYR H H 8.063 0.000 1 579 56 56 TYR HA H 4.696 0.000 1 580 56 56 TYR HB2 H 3.458 0.000 2 581 56 56 TYR HB3 H 2.802 0.000 2 582 56 56 TYR HD1 H 7.417 0.000 3 583 56 56 TYR HD2 H 7.417 0.000 3 584 56 56 TYR HE1 H 6.811 0.000 3 585 56 56 TYR HE2 H 6.811 0.000 3 586 56 56 TYR C C 175.981 0.000 1 587 56 56 TYR CA C 58.944 0.000 1 588 56 56 TYR CB C 39.341 0.000 1 589 56 56 TYR CD1 C 132.846 0.000 3 590 56 56 TYR CD2 C 132.846 0.000 3 591 56 56 TYR CE1 C 117.934 0.000 3 592 56 56 TYR CE2 C 117.934 0.000 3 593 56 56 TYR N N 113.335 0.000 1 594 57 57 GLY H H 7.946 0.000 1 595 57 57 GLY HA2 H 4.094 0.000 2 596 57 57 GLY HA3 H 4.073 0.000 2 597 57 57 GLY C C 174.616 0.000 1 598 57 57 GLY CA C 47.315 0.000 1 599 57 57 GLY N N 109.507 0.000 1 600 58 58 VAL H H 7.500 0.000 1 601 58 58 VAL HA H 4.648 0.000 1 602 58 58 VAL HB H 2.120 0.000 1 603 58 58 VAL HG1 H 0.942 0.000 2 604 58 58 VAL HG2 H 0.961 0.000 2 605 58 58 VAL C C 174.098 0.000 1 606 58 58 VAL CA C 59.427 0.000 1 607 58 58 VAL CB C 34.672 0.000 1 608 58 58 VAL CG1 C 19.802 0.000 2 609 58 58 VAL CG2 C 21.777 0.000 2 610 58 58 VAL N N 112.695 0.000 1 611 59 59 SER H H 8.480 0.000 1 612 59 59 SER HA H 4.812 0.000 1 613 59 59 SER HB2 H 3.793 0.000 2 614 59 59 SER HB3 H 3.764 0.000 2 615 59 59 SER C C 173.610 0.000 1 616 59 59 SER CA C 56.928 0.000 1 617 59 59 SER CB C 64.255 0.000 1 618 59 59 SER N N 117.143 0.000 1 619 60 60 ILE H H 8.243 0.000 1 620 60 60 ILE HA H 4.594 0.000 1 621 60 60 ILE HB H 1.826 0.000 1 622 60 60 ILE HG12 H 1.500 0.000 2 623 60 60 ILE HG13 H 1.122 0.000 2 624 60 60 ILE HG2 H 0.989 0.000 1 625 60 60 ILE HD1 H 0.861 0.000 1 626 60 60 ILE CA C 57.845 0.000 1 627 60 60 ILE CB C 39.892 0.000 1 628 60 60 ILE CG1 C 27.351 0.000 1 629 60 60 ILE CG2 C 17.459 0.000 1 630 60 60 ILE CD1 C 14.040 0.000 1 631 60 60 ILE N N 125.672 0.000 1 632 61 61 PRO HA H 4.542 0.000 1 633 61 61 PRO HB2 H 2.517 0.000 2 634 61 61 PRO HB3 H 2.075 0.000 2 635 61 61 PRO HG2 H 2.116 0.000 2 636 61 61 PRO HG3 H 2.092 0.000 2 637 61 61 PRO HD2 H 4.014 0.000 2 638 61 61 PRO HD3 H 3.565 0.000 2 639 61 61 PRO C C 177.212 0.000 1 640 61 61 PRO CA C 63.301 0.000 1 641 61 61 PRO CB C 32.700 0.000 1 642 61 61 PRO CG C 27.963 0.000 1 643 61 61 PRO CD C 51.285 0.000 1 644 62 62 ASP H H 8.739 0.000 1 645 62 62 ASP HA H 4.447 0.000 1 646 62 62 ASP HB2 H 2.769 0.000 2 647 62 62 ASP HB3 H 2.768 0.000 2 648 62 62 ASP C C 177.266 0.000 1 649 62 62 ASP CA C 56.794 0.000 1 650 62 62 ASP CB C 40.598 0.000 1 651 62 62 ASP N N 122.080 0.000 1 652 63 63 ASP H H 8.542 0.000 1 653 63 63 ASP HA H 4.536 0.000 1 654 63 63 ASP HB2 H 2.829 0.000 2 655 63 63 ASP HB3 H 2.753 0.000 2 656 63 63 ASP C C 177.138 0.000 1 657 63 63 ASP CA C 54.719 0.000 1 658 63 63 ASP CB C 39.679 0.000 1 659 63 63 ASP N N 116.637 0.000 1 660 64 64 VAL H H 7.442 0.000 1 661 64 64 VAL HA H 3.885 0.000 1 662 64 64 VAL HB H 2.195 0.000 1 663 64 64 VAL HG1 H 0.970 0.000 2 664 64 64 VAL HG2 H 1.012 0.000 2 665 64 64 VAL C C 177.138 0.000 1 666 64 64 VAL CA C 64.438 0.000 1 667 64 64 VAL CB C 32.334 0.000 1 668 64 64 VAL CG1 C 21.150 0.000 2 669 64 64 VAL CG2 C 21.373 0.000 2 670 64 64 VAL N N 118.521 0.000 1 671 65 65 ALA H H 8.178 0.000 1 672 65 65 ALA HA H 4.019 0.000 1 673 65 65 ALA HB H 1.337 0.000 1 674 65 65 ALA C C 178.120 0.000 1 675 65 65 ALA CA C 54.601 0.000 1 676 65 65 ALA CB C 18.562 0.000 1 677 65 65 ALA N N 122.937 0.000 1 678 66 66 GLY H H 8.044 0.000 1 679 66 66 GLY HA2 H 4.005 0.000 2 680 66 66 GLY HA3 H 3.912 0.000 2 681 66 66 GLY C C 174.236 0.000 1 682 66 66 GLY CA C 45.774 0.000 1 683 66 66 GLY N N 102.206 0.000 1 684 67 67 ARG H H 7.648 0.000 1 685 67 67 ARG HA H 4.598 0.000 1 686 67 67 ARG HB2 H 2.057 0.000 2 687 67 67 ARG HB3 H 1.862 0.000 2 688 67 67 ARG HG2 H 1.732 0.000 1 689 67 67 ARG HG3 H 1.732 0.000 1 690 67 67 ARG HD2 H 3.265 0.000 2 691 67 67 ARG HD3 H 3.263 0.000 2 692 67 67 ARG HE H 7.395 0.000 1 693 67 67 ARG C C 176.280 0.000 1 694 67 67 ARG CA C 55.833 0.000 1 695 67 67 ARG CB C 31.786 0.000 1 696 67 67 ARG CG C 27.451 0.000 1 697 67 67 ARG CD C 43.767 0.000 1 698 67 67 ARG N N 117.369 0.000 1 699 67 67 ARG NE N 85.045 0.000 1 700 68 68 VAL H H 7.545 0.000 1 701 68 68 VAL HA H 4.430 0.000 1 702 68 68 VAL HB H 2.382 0.000 1 703 68 68 VAL HG1 H 1.130 0.000 2 704 68 68 VAL HG2 H 1.143 0.000 2 705 68 68 VAL C C 175.025 0.000 1 706 68 68 VAL CA C 61.764 0.000 1 707 68 68 VAL CB C 33.350 0.000 1 708 68 68 VAL CG1 C 23.263 0.000 2 709 68 68 VAL CG2 C 20.405 0.000 2 710 68 68 VAL N N 116.597 0.000 1 711 69 69 ASP H H 9.059 0.000 1 712 69 69 ASP HA H 5.290 0.000 1 713 69 69 ASP HB2 H 2.974 0.000 2 714 69 69 ASP HB3 H 2.860 0.000 2 715 69 69 ASP C C 176.162 0.000 1 716 69 69 ASP CA C 55.378 0.000 1 717 69 69 ASP CB C 43.861 0.000 1 718 69 69 ASP N N 120.888 0.000 1 719 70 70 THR H H 7.454 0.000 1 720 70 70 THR HA H 4.946 0.000 1 721 70 70 THR HB H 4.593 0.000 1 722 70 70 THR HG2 H 1.037 0.000 1 723 70 70 THR CA C 57.688 0.000 1 724 70 70 THR CB C 71.200 0.000 1 725 70 70 THR CG2 C 21.637 0.000 1 726 70 70 THR N N 108.220 0.000 1 727 71 71 PRO HA H 4.223 0.000 1 728 71 71 PRO HB2 H 2.238 0.000 2 729 71 71 PRO HB3 H 2.026 0.000 2 730 71 71 PRO HG2 H 2.221 0.000 2 731 71 71 PRO HG3 H 1.387 0.000 2 732 71 71 PRO HD2 H 4.033 0.000 2 733 71 71 PRO HD3 H 2.919 0.000 2 734 71 71 PRO C C 177.322 0.000 1 735 71 71 PRO CA C 65.754 0.000 1 736 71 71 PRO CB C 32.774 0.000 1 737 71 71 PRO CG C 27.104 0.000 1 738 71 71 PRO CD C 51.944 0.000 1 739 72 72 ARG H H 9.024 0.000 1 740 72 72 ARG HA H 3.609 0.000 1 741 72 72 ARG HB2 H 1.870 0.000 2 742 72 72 ARG HB3 H 1.540 0.000 2 743 72 72 ARG HG2 H 1.540 0.000 2 744 72 72 ARG HG3 H 1.663 0.000 2 745 72 72 ARG HD2 H 3.495 0.000 2 746 72 72 ARG HD3 H 3.023 0.000 2 747 72 72 ARG HE H 9.066 0.000 1 748 72 72 ARG C C 177.718 0.000 1 749 72 72 ARG CA C 60.156 0.000 1 750 72 72 ARG CB C 30.532 0.000 1 751 72 72 ARG CG C 27.553 0.000 1 752 72 72 ARG CD C 42.944 0.000 1 753 72 72 ARG N N 117.563 0.000 1 754 72 72 ARG NE N 83.521 0.000 1 755 73 73 GLU H H 7.831 0.000 1 756 73 73 GLU HA H 4.237 0.000 1 757 73 73 GLU HB2 H 2.458 0.000 2 758 73 73 GLU HB3 H 2.278 0.000 2 759 73 73 GLU HG2 H 2.623 0.000 2 760 73 73 GLU HG3 H 2.577 0.000 2 761 73 73 GLU C C 179.996 0.000 1 762 73 73 GLU CA C 58.893 0.000 1 763 73 73 GLU CB C 29.721 0.000 1 764 73 73 GLU CG C 36.101 0.000 1 765 73 73 GLU N N 116.378 0.000 1 766 74 74 LEU H H 7.764 0.000 1 767 74 74 LEU HA H 4.272 0.000 1 768 74 74 LEU HB2 H 2.405 0.000 2 769 74 74 LEU HB3 H 1.658 0.000 2 770 74 74 LEU HG H 0.940 0.000 1 771 74 74 LEU HD1 H 1.012 0.000 1 772 74 74 LEU HD2 H 1.012 0.000 1 773 74 74 LEU C C 177.033 0.000 1 774 74 74 LEU CA C 58.208 0.000 1 775 74 74 LEU CB C 42.252 0.000 1 776 74 74 LEU CG C 26.141 0.000 1 777 74 74 LEU CD1 C 22.681 0.000 2 778 74 74 LEU CD2 C 22.705 0.000 2 779 74 74 LEU N N 120.607 0.000 1 780 75 75 LEU H H 8.725 0.000 1 781 75 75 LEU HA H 3.882 0.000 1 782 75 75 LEU HB2 H 2.156 0.000 2 783 75 75 LEU HB3 H 1.569 0.000 2 784 75 75 LEU HG H 1.688 0.000 1 785 75 75 LEU HD1 H 0.798 0.000 2 786 75 75 LEU HD2 H 0.859 0.000 2 787 75 75 LEU C C 178.091 0.000 1 788 75 75 LEU CA C 58.433 0.000 1 789 75 75 LEU CB C 42.313 0.000 1 790 75 75 LEU CG C 26.511 0.000 1 791 75 75 LEU CD1 C 24.981 0.000 2 792 75 75 LEU CD2 C 26.385 0.000 2 793 75 75 LEU N N 120.986 0.000 1 794 76 76 ASP H H 8.664 0.000 1 795 76 76 ASP HA H 4.473 0.000 1 796 76 76 ASP HB2 H 2.790 0.000 2 797 76 76 ASP HB3 H 2.749 0.000 2 798 76 76 ASP C C 179.996 0.000 1 799 76 76 ASP CA C 57.337 0.000 1 800 76 76 ASP CB C 39.834 0.000 1 801 76 76 ASP N N 117.485 0.000 1 802 77 77 LEU H H 7.977 0.000 1 803 77 77 LEU HA H 4.275 0.000 1 804 77 77 LEU HB2 H 1.998 0.000 2 805 77 77 LEU HB3 H 1.918 0.000 2 806 77 77 LEU HG H 1.823 0.000 1 807 77 77 LEU HD1 H 0.966 0.000 2 808 77 77 LEU HD2 H 0.967 0.000 2 809 77 77 LEU C C 179.837 0.000 1 810 77 77 LEU CA C 58.235 0.000 1 811 77 77 LEU CB C 42.736 0.000 1 812 77 77 LEU CG C 27.195 0.000 1 813 77 77 LEU CD1 C 25.276 0.000 2 814 77 77 LEU CD2 C 25.391 0.000 2 815 77 77 LEU N N 122.846 0.000 1 816 78 78 ILE H H 8.303 0.000 1 817 78 78 ILE HA H 3.740 0.000 1 818 78 78 ILE HB H 1.930 0.000 1 819 78 78 ILE HG12 H 1.726 0.000 2 820 78 78 ILE HG13 H 1.268 0.000 2 821 78 78 ILE HG2 H 0.868 0.000 1 822 78 78 ILE HD1 H 0.790 0.000 1 823 78 78 ILE C C 177.681 0.000 1 824 78 78 ILE CA C 64.715 0.000 1 825 78 78 ILE CB C 37.440 0.000 1 826 78 78 ILE CG1 C 29.008 0.000 1 827 78 78 ILE CG2 C 17.442 0.000 1 828 78 78 ILE CD1 C 13.114 0.000 1 829 78 78 ILE N N 119.793 0.000 1 830 79 79 ASN H H 8.873 0.000 1 831 79 79 ASN HA H 4.900 0.000 1 832 79 79 ASN HB2 H 3.081 0.000 2 833 79 79 ASN HB3 H 2.767 0.000 2 834 79 79 ASN HD21 H 7.384 0.000 1 835 79 79 ASN HD22 H 7.660 0.000 1 836 79 79 ASN C C 179.380 0.000 1 837 79 79 ASN CA C 55.417 0.000 1 838 79 79 ASN CB C 37.201 0.000 1 839 79 79 ASN N N 117.81 0.000 1 840 79 79 ASN ND2 N 107.820 0.000 1 841 80 80 GLY H H 8.383 0.000 1 842 80 80 GLY HA2 H 4.022 0.000 1 843 80 80 GLY HA3 H 4.022 0.000 1 844 80 80 GLY C C 175.704 0.000 1 845 80 80 GLY CA C 47.052 0.000 1 846 80 80 GLY N N 109.976 0.000 1 847 81 81 ALA H H 7.620 0.000 1 848 81 81 ALA HA H 4.452 0.000 1 849 81 81 ALA HB H 1.629 0.000 1 850 81 81 ALA C C 180.467 0.000 1 851 81 81 ALA CA C 54.255 0.000 1 852 81 81 ALA CB C 18.615 0.000 1 853 81 81 ALA N N 124.020 0.000 1 854 82 82 LEU H H 8.273 0.000 1 855 82 82 LEU HA H 4.223 0.000 1 856 82 82 LEU HB2 H 2.001 0.000 2 857 82 82 LEU HB3 H 1.559 0.000 2 858 82 82 LEU HG H 1.852 0.000 1 859 82 82 LEU HD1 H 0.971 0.000 2 860 82 82 LEU HD2 H 0.983 0.000 2 861 82 82 LEU C C 178.768 0.000 1 862 82 82 LEU CA C 56.948 0.000 1 863 82 82 LEU CB C 42.595 0.000 1 864 82 82 LEU CG C 27.165 0.000 1 865 82 82 LEU CD1 C 23.632 0.000 2 866 82 82 LEU CD2 C 26.081 0.000 2 867 82 82 LEU N N 119.821 0.000 1 868 83 83 ALA H H 7.964 0.000 1 869 83 83 ALA HA H 4.283 0.000 1 870 83 83 ALA HB H 1.600 0.000 1 871 83 83 ALA C C 178.632 0.000 1 872 83 83 ALA CA C 53.920 0.000 1 873 83 83 ALA CB C 18.994 0.000 1 874 83 83 ALA N N 121.346 0.000 1 875 84 84 GLU H H 7.761 0.000 1 876 84 84 GLU HA H 4.382 0.000 1 877 84 84 GLU HB2 H 2.267 0.000 2 878 84 84 GLU HB3 H 2.131 0.000 2 879 84 84 GLU HG2 H 2.470 0.000 2 880 84 84 GLU HG3 H 2.541 0.000 2 881 84 84 GLU C C 176.261 0.000 1 882 84 84 GLU CA C 56.611 0.000 1 883 84 84 GLU CB C 29.936 0.000 1 884 84 84 GLU CG C 35.575 0.000 1 885 84 84 GLU N N 117.086 0.000 1 886 85 85 ALA H H 7.840 0.000 1 887 85 85 ALA HA H 4.489 0.000 1 888 85 85 ALA HB H 1.566 0.000 1 889 85 85 ALA C C 176.530 0.000 1 890 85 85 ALA CA C 52.626 0.000 1 891 85 85 ALA CB C 19.492 0.000 1 892 85 85 ALA N N 124.161 0.000 1 893 86 86 ALA H H 7.968 0.000 1 894 86 86 ALA HA H 4.224 0.000 1 895 86 86 ALA CA C 54.149 0.000 1 896 86 86 ALA CB C 20.340 0.000 1 897 86 86 ALA N N 129.126 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 C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-13C NOESY' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N 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 SXR _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 SXR H10 H 7.287 0.000 2 2 101 1 SXR H11 H 7.234 0.000 2 3 101 1 SXR H1A H 2.816 0.000 2 4 101 1 SXR H1B H 2.816 0.000 2 5 101 1 SXR H28A H 3.895 0.000 2 6 101 1 SXR H28B H 3.906 0.000 2 7 101 1 SXR H2A H 2.928 0.000 2 8 101 1 SXR H2B H 2.928 0.000 2 9 101 1 SXR H30A H 0.951 0.000 2 10 101 1 SXR H30B H 0.951 0.000 2 11 101 1 SXR H30C H 0.951 0.000 2 12 101 1 SXR H31A H 1.062 0.000 2 13 101 1 SXR H31B H 1.062 0.000 2 14 101 1 SXR H31C H 1.062 0.000 2 15 101 1 SXR H32A H 4.128 0.000 2 16 101 1 SXR H36 H 8.088 0.000 1 17 101 1 SXR H37A H 3.605 0.000 2 18 101 1 SXR H37B H 3.605 0.000 2 19 101 1 SXR H38A H 2.582 0.000 2 20 101 1 SXR H38B H 2.582 0.000 2 21 101 1 SXR H41 H 8.221 0.000 1 22 101 1 SXR H42A H 3.428 0.000 2 23 101 1 SXR H42B H 3.427 0.000 2 24 101 1 SXR H43A H 2.689 0.000 2 25 101 1 SXR H43B H 2.689 0.000 2 26 101 1 SXR H4A H 2.786 0.000 2 27 101 1 SXR H4B H 2.786 0.000 2 28 101 1 SXR H5A H 2.898 0.000 2 29 101 1 SXR H5B H 2.898 0.000 2 30 101 1 SXR H7A H 7.235 0.000 2 31 101 1 SXR H8A H 7.287 0.000 2 32 101 1 SXR H9A H 7.181 0.000 2 stop_ save_