data_17812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF UHRF1 PHD DOMAINS IN A COMPLEX WITH HISTONE H3 PEPTIDE ; _BMRB_accession_number 17812 _BMRB_flat_file_name bmr17812.str _Entry_type original _Submission_date 2011-07-28 _Accession_date 2011-07-28 _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 Wang Chengkun . . 2 Shen Jie . . 3 Yang Zhongzheng . . 4 Chen Ping . . 5 Zhao Bin . . 6 Hu Wei . . 7 Lan Wenxian . . 8 Tong Xiaotian . . 9 Wu Houming . . 10 Li Guohong . . 11 Cao Chunyang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 240 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-15 update BMRB 'update entry citation' 2011-09-09 update author 'update chemcial shift table' 2011-09-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for site-specific reading of unmodified R2 of histone H3 tail by UHRF1 PHD finger.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21808299 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Chengkun . . 2 Shen Jie . . 3 Yang Zhongzheng . . 4 Chen Ping . . 5 Zhao Bin . . 6 Hu Wei . . 7 Lan Wenxian . . 8 Tong Xiaotian . . 9 Wu Houming . . 10 Li Guohong . . 11 Cao Chunyang . . stop_ _Journal_abbreviation 'Cell Res.' _Journal_name_full 'Cell research' _Journal_volume 21 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1379 _Page_last 1382 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R2 of histone H3 tail by UHRF1 PHD finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $ZN 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7849.913 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; SGPSCKHCKDDVNRLCRVCA CHLCGGRQDPDKQLMCDECD MAFHIYCLDPPLSSVPSEDE WYCPECRND ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 PRO 4 SER 5 CYS 6 LYS 7 HIS 8 CYS 9 LYS 10 ASP 11 ASP 12 VAL 13 ASN 14 ARG 15 LEU 16 CYS 17 ARG 18 VAL 19 CYS 20 ALA 21 CYS 22 HIS 23 LEU 24 CYS 25 GLY 26 GLY 27 ARG 28 GLN 29 ASP 30 PRO 31 ASP 32 LYS 33 GLN 34 LEU 35 MET 36 CYS 37 ASP 38 GLU 39 CYS 40 ASP 41 MET 42 ALA 43 PHE 44 HIS 45 ILE 46 TYR 47 CYS 48 LEU 49 ASP 50 PRO 51 PRO 52 LEU 53 SER 54 SER 55 VAL 56 PRO 57 SER 58 GLU 59 ASP 60 GLU 61 TRP 62 TYR 63 CYS 64 PRO 65 GLU 66 CYS 67 ARG 68 ASN 69 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 17808 E3_ubiquitin-protein_ligase_UHRF1 100.00 69 100.00 100.00 1.49e-41 BMRB 17813 entity_1 100.00 69 100.00 100.00 1.49e-41 PDB 2LGG "Structure Of Phd Domain Of Uhrf1 In Complex With H3 Peptide" 100.00 69 100.00 100.00 1.49e-41 PDB 2LGK "Nmr Structure Of Uhrf1 Phd Domains In A Complex With Histone H3 Peptide" 100.00 69 100.00 100.00 1.49e-41 PDB 2LGL "Nmr Structure Of The Uhrf1 Phd Domain" 100.00 69 100.00 100.00 1.49e-41 PDB 3ASK "Structure Of Uhrf1 In Complex With Histone Tail" 100.00 226 100.00 100.00 1.58e-42 PDB 3ASL "Structure Of Uhrf1 In Complex With Histone Tail" 100.00 70 100.00 100.00 1.25e-41 PDB 3SHB "Crystal Structure Of Phd Domain Of Uhrf1" 100.00 77 100.00 100.00 1.47e-41 PDB 3SOU "Structure Of Uhrf1 Phd Finger In Complex With Histone H3 1-9 Peptide" 100.00 70 100.00 100.00 1.25e-41 PDB 3SOW "Structure Of Uhrf1 Phd Finger In Complex With Histone H3k4me3 1-9 Peptide" 100.00 70 100.00 100.00 1.25e-41 PDB 3SOX "Structure Of Uhrf1 Phd Finger In The Free Form" 100.00 70 100.00 100.00 1.25e-41 PDB 3T6R "Structure Of Uhrf1 In Complex With Unmodified H3 N-terminal Tail" 95.65 72 100.00 100.00 1.68e-39 PDB 3ZVY "Phd Finger Of Human Uhrf1 In Complex With Unmodified Histone H3 N-Terminal Tail" 100.00 72 100.00 100.00 9.91e-42 PDB 3ZVZ "Phd Finger Of Human Uhrf1" 76.81 57 100.00 100.00 8.39e-30 PDB 4GY5 "Crystal Structure Of The Tandem Tudor Domain And Plant Homeodomain Of Uhrf1 With Histone H3k9me3" 100.00 241 100.00 100.00 3.35e-42 DBJ BAF36719 "hNP95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 DBJ BAF36720 "hNP95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 DBJ BAF82078 "unnamed protein product [Homo sapiens]" 100.00 793 100.00 100.00 6.79e-41 DBJ BAG37156 "unnamed protein product [Homo sapiens]" 100.00 793 100.00 100.00 6.72e-41 GB AAF28469 "transcription factor ICBP90 [Homo sapiens]" 100.00 793 100.00 100.00 6.99e-41 GB AAI13876 "Ubiquitin-like with PHD and ring finger domains 1 [Homo sapiens]" 100.00 806 100.00 100.00 7.65e-41 GB AAK55744 "nuclear zinc finger protein Np95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 GB AAV40831 "ubiquitin-like, containing PHD and RING finger domains, 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 GB ABQ59043 "UHRF1 protein [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001041666 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276979 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276980 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276981 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_037414 "E3 ubiquitin-protein ligase UHRF1 isoform 2 [Homo sapiens]" 100.00 806 100.00 100.00 6.65e-41 SP Q96T88 "RecName: Full=E3 ubiquitin-protein ligase UHRF1; AltName: Full=Inverted CCAAT box-binding protein of 90 kDa; AltName: Full=Nucl" 100.00 793 100.00 100.00 7.28e-41 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1350.580 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ARTKQTARXSTG loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 LYS 5 GLN 6 THR 7 ALA 8 ARG 9 M3L 10 SER 11 THR 12 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-TRIMETHYLLYSINE _BMRB_code . _PDB_code M3L _Standard_residue_derivative . _Molecular_mass 189.275 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 17 16:50:14 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? CM3 CM3 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CM1 ? ? SING NZ CM2 ? ? SING NZ CM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 17 17:12:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination entity_1 5 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 8 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 16 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 19 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 21 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination entity_1 24 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination entity_1 44 HIS NE2 'ZINC ION_2' 1 ZN ZN single coordination entity_1 47 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination entity_1 36 CYS SG 'ZINC ION_3' 1 ZN ZN single coordination entity_1 39 CYS SG 'ZINC ION_3' 1 ZN ZN single coordination entity_1 63 CYS SG 'ZINC ION_3' 1 ZN ZN single coordination entity_1 66 CYS SG 'ZINC ION_3' 1 ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 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_1 'recombinant technology' . . . . pETduet $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-100% 13C; U-100% 15N]' $entity_2 1.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' KH2PO4 2 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KCl 2.7 mM 'natural abundance' NaCl 137 mM 'natural abundance' DTT 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' 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_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_edited_15N/13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D edited 15N/13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 temperature 293.13 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 150 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' 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_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.042 0.000 1 2 1 1 ALA HB H 1.098 0.187 1 3 2 2 ARG H H 9.893 0.007 1 4 2 2 ARG HA H 4.063 0.007 1 5 2 2 ARG HB2 H 1.768 0.000 2 6 2 2 ARG HB3 H 1.720 0.003 2 7 2 2 ARG HG2 H 1.346 0.089 2 8 2 2 ARG HG3 H 1.346 0.011 2 9 2 2 ARG HD2 H 3.652 0.002 2 10 2 2 ARG HD3 H 3.652 0.002 2 11 2 2 ARG HE H 7.117 0.000 1 12 3 3 THR H H 7.911 0.010 1 13 3 3 THR HA H 5.442 0.044 1 14 3 3 THR HB H 4.151 0.000 1 15 3 3 THR HG1 H 4.537 0.000 1 16 3 3 THR HG2 H 0.862 0.118 1 17 4 4 LYS H H 8.083 0.015 1 18 4 4 LYS HA H 4.327 0.016 1 19 4 4 LYS HB2 H 1.725 0.017 2 20 4 4 LYS HB3 H 1.841 0.019 2 21 4 4 LYS HG2 H 1.648 0.012 2 22 4 4 LYS HG3 H 1.648 0.012 2 23 4 4 LYS HD2 H 1.372 0.051 2 24 4 4 LYS HD3 H 1.372 0.051 2 25 4 4 LYS HE2 H 3.223 0.028 2 26 4 4 LYS HE3 H 3.095 0.018 2 27 5 5 GLN H H 7.300 0.008 1 28 5 5 GLN HA H 4.114 0.032 1 29 5 5 GLN HB2 H 1.806 0.057 2 30 5 5 GLN HB3 H 1.720 0.085 2 31 5 5 GLN HG2 H 2.304 0.012 2 32 5 5 GLN HG3 H 2.304 0.009 2 33 5 5 GLN HE21 H 6.864 0.010 1 34 5 5 GLN HE22 H 7.620 0.041 1 35 6 6 THR H H 8.042 0.004 1 36 6 6 THR HA H 4.253 0.004 1 37 6 6 THR HB H 3.841 0.002 1 38 6 6 THR HG2 H 1.393 0.007 1 39 7 7 ALA H H 9.030 0.049 1 40 7 7 ALA HB H 1.364 0.000 1 41 8 8 ARG H H 7.848 0.001 1 42 8 8 ARG HA H 4.189 0.000 1 43 8 8 ARG HB2 H 1.708 0.000 2 44 8 8 ARG HB3 H 1.862 0.016 2 45 8 8 ARG HG2 H 1.375 0.000 2 46 8 8 ARG HG3 H 1.435 0.037 2 47 8 8 ARG HD2 H 2.911 0.052 2 48 8 8 ARG HD3 H 2.911 0.052 2 49 9 9 M3L H H 8.068 0.002 1 50 9 9 M3L HA H 4.150 0.000 1 51 9 9 M3L HB2 H 1.756 0.027 2 52 9 9 M3L HB3 H 1.756 0.027 2 53 9 9 M3L HD2 H 1.546 0.000 2 54 9 9 M3L HD3 H 1.546 0.000 2 55 9 9 M3L HE2 H 3.213 0.000 2 56 9 9 M3L HE3 H 3.213 0.000 2 57 9 9 M3L HG2 H 1.603 0.084 2 58 9 9 M3L HG3 H 1.603 0.018 2 59 10 10 SER HA H 4.487 0.002 1 60 10 10 SER HB2 H 3.628 0.000 2 61 10 10 SER HB3 H 3.723 0.000 2 62 11 11 THR H H 8.233 0.006 1 63 11 11 THR HA H 4.437 0.010 1 64 11 11 THR HB H 4.282 0.003 1 65 11 11 THR HG2 H 1.308 0.084 1 66 12 12 GLY H H 8.157 0.000 1 67 12 12 GLY HA2 H 3.794 0.000 2 68 12 12 GLY HA3 H 3.794 0.000 2 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' 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_1 _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 1 311 1 SER H H 8.191 0.019 1 2 311 1 SER HA H 4.458 0.001 1 3 311 1 SER HB2 H 3.850 0.009 2 4 311 1 SER HB3 H 3.850 0.009 2 5 311 1 SER C C 174.207 0.000 1 6 311 1 SER CA C 58.209 0.108 1 7 311 1 SER CB C 63.879 0.138 1 8 311 1 SER N N 117.679 0.954 1 9 312 2 GLY H H 7.809 0.025 1 10 312 2 GLY HA2 H 4.046 0.003 2 11 312 2 GLY HA3 H 4.046 0.003 2 12 312 2 GLY CA C 44.546 0.054 1 13 312 2 GLY N N 110.352 0.027 1 14 313 3 PRO HA H 4.433 0.005 1 15 313 3 PRO HB2 H 1.967 0.019 2 16 313 3 PRO HB3 H 1.967 0.019 2 17 313 3 PRO HG2 H 1.827 0.000 2 18 313 3 PRO HG3 H 1.679 0.007 2 19 313 3 PRO HD2 H 3.595 0.008 2 20 313 3 PRO HD3 H 3.595 0.008 2 21 313 3 PRO CA C 62.527 0.071 1 22 313 3 PRO CB C 31.680 0.038 1 23 313 3 PRO CD C 49.839 0.182 1 24 314 4 SER H H 10.435 0.027 1 25 314 4 SER HA H 4.331 0.012 1 26 314 4 SER HB2 H 3.920 0.008 2 27 314 4 SER HB3 H 3.920 0.008 2 28 314 4 SER C C 174.789 0.000 1 29 314 4 SER CA C 60.627 0.387 1 30 314 4 SER CB C 63.925 0.600 1 31 314 4 SER N N 120.711 0.051 1 32 315 5 CYS H H 9.159 0.025 1 33 315 5 CYS HA H 4.698 0.006 1 34 315 5 CYS HB2 H 3.348 0.009 2 35 315 5 CYS HB3 H 2.304 0.008 2 36 315 5 CYS C C 176.852 0.000 1 37 315 5 CYS CA C 58.281 0.163 1 38 315 5 CYS CB C 32.487 0.112 1 39 315 5 CYS N N 125.240 0.027 1 40 316 6 LYS H H 8.951 0.023 1 41 316 6 LYS HA H 4.005 0.008 1 42 316 6 LYS HB2 H 1.804 0.018 2 43 316 6 LYS HB3 H 1.709 0.014 2 44 316 6 LYS HG2 H 1.338 0.019 2 45 316 6 LYS HG3 H 1.102 0.008 2 46 316 6 LYS HD2 H 1.590 0.010 2 47 316 6 LYS HD3 H 1.590 0.010 2 48 316 6 LYS HE2 H 2.954 0.012 2 49 316 6 LYS HE3 H 2.954 0.012 2 50 316 6 LYS C C 176.341 0.000 1 51 316 6 LYS CA C 58.026 0.145 1 52 316 6 LYS CB C 32.116 0.204 1 53 316 6 LYS CG C 24.632 0.156 1 54 316 6 LYS CD C 29.348 0.157 1 55 316 6 LYS CE C 42.237 0.064 1 56 316 6 LYS N N 127.250 0.055 1 57 317 7 HIS H H 8.882 0.029 1 58 317 7 HIS HA H 4.367 0.006 1 59 317 7 HIS HB2 H 3.157 0.016 2 60 317 7 HIS HB3 H 3.212 0.006 2 61 317 7 HIS C C 176.348 0.000 1 62 317 7 HIS CA C 59.351 0.112 1 63 317 7 HIS CB C 31.034 0.148 1 64 317 7 HIS N N 121.622 0.037 1 65 318 8 CYS H H 8.081 0.010 1 66 318 8 CYS HA H 4.839 0.007 1 67 318 8 CYS HB2 H 3.080 0.017 2 68 318 8 CYS HB3 H 2.805 0.003 2 69 318 8 CYS C C 176.909 0.000 1 70 318 8 CYS CA C 58.040 0.116 1 71 318 8 CYS CB C 31.925 0.051 1 72 318 8 CYS N N 115.222 0.050 1 73 319 9 LYS H H 7.895 0.014 1 74 319 9 LYS HA H 3.886 0.010 1 75 319 9 LYS HB2 H 2.078 0.005 2 76 319 9 LYS HB3 H 1.954 0.017 2 77 319 9 LYS HG2 H 1.350 0.005 2 78 319 9 LYS HG3 H 1.247 0.015 2 79 319 9 LYS HD2 H 1.635 0.011 2 80 319 9 LYS HD3 H 1.635 0.011 2 81 319 9 LYS HE2 H 3.081 0.106 2 82 319 9 LYS HE3 H 3.081 0.106 2 83 319 9 LYS C C 174.670 0.000 1 84 319 9 LYS CA C 57.728 0.160 1 85 319 9 LYS CB C 28.902 0.138 1 86 319 9 LYS CG C 25.488 0.157 1 87 319 9 LYS CD C 29.507 0.235 1 88 319 9 LYS CE C 42.705 0.146 1 89 319 9 LYS N N 119.827 0.043 1 90 320 10 ASP H H 8.873 0.023 1 91 320 10 ASP HA H 4.206 0.006 1 92 320 10 ASP HB2 H 3.116 0.003 2 93 320 10 ASP HB3 H 3.012 0.015 2 94 320 10 ASP C C 174.861 0.000 1 95 320 10 ASP CA C 54.551 0.197 1 96 320 10 ASP CB C 38.354 0.143 1 97 320 10 ASP N N 117.610 0.024 1 98 321 11 ASP H H 7.212 0.018 1 99 321 11 ASP HA H 4.595 0.007 1 100 321 11 ASP HB2 H 2.951 0.011 2 101 321 11 ASP HB3 H 2.640 0.016 2 102 321 11 ASP C C 176.386 1.694 1 103 321 11 ASP CA C 53.781 0.187 1 104 321 11 ASP CB C 40.782 0.282 1 105 321 11 ASP N N 118.813 0.033 1 106 322 12 VAL H H 8.060 0.029 1 107 322 12 VAL HA H 3.866 0.010 1 108 322 12 VAL HB H 2.306 0.007 1 109 322 12 VAL HG1 H 1.025 0.068 2 110 322 12 VAL HG2 H 0.945 0.076 2 111 322 12 VAL CA C 63.885 0.201 1 112 322 12 VAL CB C 31.385 0.160 1 113 322 12 VAL CG1 C 21.372 0.326 2 114 322 12 VAL CG2 C 19.091 0.279 2 115 322 12 VAL N N 122.228 0.175 1 116 323 13 ASN H H 8.486 0.023 1 117 323 13 ASN HA H 4.710 0.012 1 118 323 13 ASN HB2 H 2.911 0.007 2 119 323 13 ASN HB3 H 2.851 0.025 2 120 323 13 ASN CA C 54.065 0.134 1 121 323 13 ASN CB C 38.876 0.613 1 122 323 13 ASN N N 117.787 0.013 1 123 324 14 ARG H H 7.955 0.028 1 124 324 14 ARG HA H 4.632 0.006 1 125 324 14 ARG HB2 H 1.983 0.011 2 126 324 14 ARG HB3 H 1.796 0.026 2 127 324 14 ARG HG2 H 1.754 0.005 2 128 324 14 ARG HG3 H 1.683 0.001 2 129 324 14 ARG HD2 H 3.326 0.009 2 130 324 14 ARG HD3 H 3.326 0.009 2 131 324 14 ARG C C 175.881 0.000 1 132 324 14 ARG CA C 54.488 0.138 1 133 324 14 ARG CB C 32.709 0.104 1 134 324 14 ARG CG C 26.901 0.062 1 135 324 14 ARG CD C 43.961 0.131 1 136 324 14 ARG N N 120.106 0.029 1 137 325 15 LEU H H 8.423 0.032 1 138 325 15 LEU HA H 4.422 0.008 1 139 325 15 LEU HB2 H 1.761 0.017 2 140 325 15 LEU HB3 H 1.314 0.011 2 141 325 15 LEU HG H 1.815 0.017 1 142 325 15 LEU HD1 H 1.012 0.056 2 143 325 15 LEU HD2 H 0.858 0.017 2 144 325 15 LEU C C 177.647 0.000 1 145 325 15 LEU CA C 54.910 0.158 1 146 325 15 LEU CB C 42.720 0.254 1 147 325 15 LEU CG C 27.277 0.234 1 148 325 15 LEU CD1 C 25.648 0.418 2 149 325 15 LEU CD2 C 22.636 0.711 2 150 325 15 LEU N N 123.983 0.027 1 151 326 16 CYS H H 9.277 0.022 1 152 326 16 CYS HA H 4.474 0.008 1 153 326 16 CYS HB2 H 2.984 0.015 2 154 326 16 CYS HB3 H 2.354 0.015 2 155 326 16 CYS C C 174.472 0.000 1 156 326 16 CYS CA C 60.503 0.130 1 157 326 16 CYS CB C 32.551 0.242 1 158 326 16 CYS N N 123.693 0.036 1 159 327 17 ARG H H 8.880 0.022 1 160 327 17 ARG HA H 4.579 0.012 1 161 327 17 ARG HB2 H 2.074 0.038 2 162 327 17 ARG HB3 H 1.509 0.033 2 163 327 17 ARG HG2 H 1.538 0.015 2 164 327 17 ARG HG3 H 1.270 0.018 2 165 327 17 ARG HD2 H 2.984 0.006 2 166 327 17 ARG HD3 H 2.984 0.006 2 167 327 17 ARG C C 175.128 0.000 1 168 327 17 ARG CA C 56.522 0.184 1 169 327 17 ARG CB C 29.116 0.388 1 170 327 17 ARG CG C 28.664 0.137 1 171 327 17 ARG CD C 43.418 0.177 1 172 327 17 ARG N N 126.881 0.061 1 173 328 18 VAL H H 9.058 0.020 1 174 328 18 VAL HA H 4.139 0.009 1 175 328 18 VAL HB H 1.909 0.030 1 176 328 18 VAL HG1 H 0.435 0.049 2 177 328 18 VAL HG2 H 0.900 0.018 2 178 328 18 VAL C C 176.618 0.000 1 179 328 18 VAL CA C 65.790 0.631 1 180 328 18 VAL CB C 32.296 0.107 1 181 328 18 VAL CG1 C 20.687 0.422 1 182 328 18 VAL CG2 C 22.213 0.204 1 183 328 18 VAL N N 123.112 0.043 1 184 329 19 CYS H H 8.372 0.028 1 185 329 19 CYS HA H 4.975 0.013 1 186 329 19 CYS HB2 H 3.234 0.010 2 187 329 19 CYS HB3 H 2.783 0.044 2 188 329 19 CYS C C 174.466 0.000 1 189 329 19 CYS CA C 58.446 0.123 1 190 329 19 CYS CB C 31.850 0.287 1 191 329 19 CYS N N 117.822 0.040 1 192 330 20 ALA H H 7.030 0.009 1 193 330 20 ALA HA H 4.575 0.021 1 194 330 20 ALA HB H 1.390 0.008 1 195 330 20 ALA C C 175.000 0.000 1 196 330 20 ALA CA C 50.393 0.146 1 197 330 20 ALA CB C 19.244 0.069 1 198 330 20 ALA N N 130.671 0.043 1 199 331 21 CYS H H 7.081 0.037 1 200 331 21 CYS HA H 3.587 0.005 1 201 331 21 CYS HB2 H 3.154 0.009 2 202 331 21 CYS HB3 H 1.576 0.008 2 203 331 21 CYS C C 177.953 0.000 1 204 331 21 CYS CA C 60.241 0.137 1 205 331 21 CYS CB C 30.524 0.195 1 206 331 21 CYS N N 118.585 0.052 1 207 332 22 HIS H H 9.757 0.032 1 208 332 22 HIS HA H 4.752 0.021 1 209 332 22 HIS HB2 H 3.044 0.018 2 210 332 22 HIS HB3 H 2.191 0.012 2 211 332 22 HIS C C 174.236 0.000 1 212 332 22 HIS CA C 56.287 0.178 1 213 332 22 HIS CB C 28.769 0.143 1 214 332 22 HIS N N 127.546 0.046 1 215 333 23 LEU H H 8.773 0.019 1 216 333 23 LEU HA H 4.580 0.013 1 217 333 23 LEU HB2 H 1.857 0.010 2 218 333 23 LEU HB3 H 1.755 0.008 2 219 333 23 LEU HG H 1.977 0.013 1 220 333 23 LEU HD1 H 1.191 0.019 2 221 333 23 LEU HD2 H 1.121 0.007 2 222 333 23 LEU C C 177.564 0.000 1 223 333 23 LEU CA C 56.046 0.230 1 224 333 23 LEU CB C 42.986 0.176 1 225 333 23 LEU CG C 27.510 0.077 1 226 333 23 LEU CD1 C 26.763 0.188 2 227 333 23 LEU CD2 C 22.592 0.029 2 228 333 23 LEU N N 118.061 0.039 1 229 334 24 CYS H H 8.310 0.007 1 230 334 24 CYS HA H 5.084 0.009 1 231 334 24 CYS HB2 H 3.404 0.007 2 232 334 24 CYS HB3 H 3.160 0.008 2 233 334 24 CYS C C 176.736 0.000 1 234 334 24 CYS CA C 58.973 0.140 1 235 334 24 CYS CB C 32.481 0.129 1 236 334 24 CYS N N 118.393 0.021 1 237 335 25 GLY H H 8.596 0.016 1 238 335 25 GLY HA2 H 3.807 0.005 2 239 335 25 GLY HA3 H 3.807 0.005 2 240 335 25 GLY C C 172.059 0.000 1 241 335 25 GLY CA C 45.652 0.134 1 242 335 25 GLY N N 115.992 0.023 1 243 336 26 GLY H H 9.594 0.033 1 244 336 26 GLY HA2 H 4.147 0.002 2 245 336 26 GLY HA3 H 4.103 0.004 2 246 336 26 GLY C C 174.101 0.000 1 247 336 26 GLY CA C 44.987 0.084 1 248 336 26 GLY N N 111.360 0.020 1 249 337 27 ARG H H 8.827 0.026 1 250 337 27 ARG HA H 4.413 0.013 1 251 337 27 ARG HB2 H 2.010 0.006 2 252 337 27 ARG HB3 H 2.010 0.006 2 253 337 27 ARG HG2 H 1.685 0.008 2 254 337 27 ARG HG3 H 1.577 0.004 2 255 337 27 ARG HD2 H 3.302 0.000 2 256 337 27 ARG HD3 H 3.184 0.007 2 257 337 27 ARG C C 177.635 0.000 1 258 337 27 ARG CA C 55.364 0.000 1 259 337 27 ARG CB C 31.337 0.151 1 260 337 27 ARG N N 118.859 0.047 1 261 338 28 GLN H H 9.568 0.024 1 262 338 28 GLN HA H 4.376 0.009 1 263 338 28 GLN HB2 H 2.219 0.010 2 264 338 28 GLN HB3 H 2.065 0.011 2 265 338 28 GLN HG2 H 2.574 0.006 2 266 338 28 GLN HG3 H 2.243 0.028 2 267 338 28 GLN HE21 H 7.151 0.001 1 268 338 28 GLN HE22 H 7.151 0.001 1 269 338 28 GLN C C 176.420 0.000 1 270 338 28 GLN CA C 55.694 0.157 1 271 338 28 GLN CB C 28.096 0.259 1 272 338 28 GLN CG C 33.324 0.129 1 273 338 28 GLN N N 120.950 0.097 1 274 339 29 ASP H H 9.681 0.022 1 275 339 29 ASP HA H 4.625 0.009 1 276 339 29 ASP HB2 H 3.144 0.009 2 277 339 29 ASP HB3 H 2.770 0.005 2 278 339 29 ASP CA C 55.283 0.000 1 279 339 29 ASP CB C 41.092 0.067 1 280 339 29 ASP N N 117.880 0.079 1 281 340 30 PRO HA H 4.140 0.009 1 282 340 30 PRO HB2 H 2.098 0.027 2 283 340 30 PRO HB3 H 2.098 0.027 2 284 340 30 PRO HD2 H 3.950 0.025 2 285 340 30 PRO HD3 H 3.740 0.037 2 286 340 30 PRO C C 177.463 0.000 1 287 340 30 PRO CA C 65.883 0.000 1 288 340 30 PRO CB C 30.045 0.393 1 289 340 30 PRO CD C 51.815 1.097 1 290 341 31 ASP H H 9.176 0.027 1 291 341 31 ASP HA H 4.642 0.024 1 292 341 31 ASP HB2 H 2.759 0.027 2 293 341 31 ASP HB3 H 2.661 0.026 2 294 341 31 ASP C C 175.663 0.000 1 295 341 31 ASP CA C 54.735 0.225 1 296 341 31 ASP CB C 39.135 0.147 1 297 341 31 ASP N N 115.117 0.060 1 298 342 32 LYS H H 8.056 0.020 1 299 342 32 LYS HA H 4.351 0.006 1 300 342 32 LYS HB2 H 2.326 0.015 2 301 342 32 LYS HB3 H 1.817 0.013 2 302 342 32 LYS HG2 H 1.560 0.013 2 303 342 32 LYS HG3 H 1.309 0.026 2 304 342 32 LYS HE2 H 3.103 0.016 2 305 342 32 LYS HE3 H 3.103 0.016 2 306 342 32 LYS CA C 54.496 0.009 1 307 342 32 LYS CB C 33.968 1.169 1 308 342 32 LYS CG C 25.665 0.142 1 309 342 32 LYS CE C 42.467 0.058 1 310 342 32 LYS N N 117.582 0.091 1 311 343 33 GLN H H 7.174 0.023 1 312 343 33 GLN HA H 4.510 0.013 1 313 343 33 GLN HB2 H 2.003 0.009 2 314 343 33 GLN HB3 H 1.612 0.003 2 315 343 33 GLN HG2 H 2.463 0.013 2 316 343 33 GLN HG3 H 1.212 0.022 2 317 343 33 GLN C C 175.176 0.000 1 318 343 33 GLN CA C 54.652 0.191 1 319 343 33 GLN CB C 29.270 0.119 1 320 343 33 GLN CG C 35.293 0.046 1 321 343 33 GLN N N 119.535 0.167 1 322 344 34 LEU H H 8.215 0.135 1 323 344 34 LEU HA H 4.307 0.012 1 324 344 34 LEU HB2 H 0.722 0.007 2 325 344 34 LEU HB3 H 0.722 0.007 2 326 344 34 LEU HG H 0.872 0.023 1 327 344 34 LEU HD1 H -0.104 0.037 2 328 344 34 LEU HD2 H -0.268 0.009 2 329 344 34 LEU CA C 53.564 0.499 1 330 344 34 LEU CB C 44.381 0.095 1 331 344 34 LEU CG C 26.141 0.203 1 332 344 34 LEU CD1 C 24.675 0.128 2 333 344 34 LEU CD2 C 24.532 0.074 2 334 344 34 LEU N N 124.836 0.177 1 335 345 35 MET H H 8.086 0.021 1 336 345 35 MET HA H 5.433 0.014 1 337 345 35 MET HB2 H 1.859 0.014 2 338 345 35 MET HB3 H 1.687 0.014 2 339 345 35 MET HG2 H 2.315 0.013 2 340 345 35 MET HG3 H 2.055 0.030 2 341 345 35 MET HE H 1.898 0.015 1 342 345 35 MET C C 175.462 0.000 1 343 345 35 MET CA C 52.877 0.147 1 344 345 35 MET CB C 32.312 0.469 1 345 345 35 MET CG C 31.503 0.139 1 346 345 35 MET CE C 16.046 0.050 1 347 345 35 MET N N 119.349 0.064 1 348 346 36 CYS H H 9.088 0.022 1 349 346 36 CYS HA H 4.751 0.009 1 350 346 36 CYS HB2 H 3.737 0.003 2 351 346 36 CYS HB3 H 2.983 0.010 2 352 346 36 CYS C C 177.998 0.000 1 353 346 36 CYS CA C 60.088 0.141 1 354 346 36 CYS CB C 32.345 0.085 1 355 346 36 CYS N N 124.792 0.142 1 356 347 37 ASP H H 9.154 0.019 1 357 347 37 ASP HA H 4.624 0.011 1 358 347 37 ASP HB2 H 2.754 0.023 2 359 347 37 ASP HB3 H 1.891 0.009 2 360 347 37 ASP C C 174.755 0.000 1 361 347 37 ASP CA C 57.932 0.094 1 362 347 37 ASP CB C 41.115 0.143 1 363 347 37 ASP N N 129.440 0.083 1 364 348 38 GLU H H 9.615 0.018 1 365 348 38 GLU HA H 4.895 0.013 1 366 348 38 GLU HB2 H 2.829 0.006 2 367 348 38 GLU HB3 H 2.242 0.036 2 368 348 38 GLU HG2 H 2.445 0.005 2 369 348 38 GLU HG3 H 2.141 0.008 2 370 348 38 GLU C C 176.439 0.000 1 371 348 38 GLU CA C 58.673 0.190 1 372 348 38 GLU CB C 30.510 0.124 1 373 348 38 GLU CG C 36.020 0.077 1 374 348 38 GLU N N 124.253 0.094 1 375 349 39 CYS H H 8.522 0.027 1 376 349 39 CYS HA H 4.778 0.015 1 377 349 39 CYS HB2 H 3.226 0.006 2 378 349 39 CYS HB3 H 2.773 0.021 2 379 349 39 CYS CA C 60.216 0.004 1 380 349 39 CYS CB C 32.008 0.096 1 381 349 39 CYS N N 119.153 0.066 1 382 350 40 ASP H H 7.813 0.003 1 383 350 40 ASP HA H 4.492 0.001 1 384 350 40 ASP HB2 H 2.880 0.095 2 385 350 40 ASP HB3 H 2.391 0.052 2 386 350 40 ASP CA C 55.086 0.153 1 387 350 40 ASP CB C 41.386 0.032 1 388 350 40 ASP N N 115.218 0.000 1 389 351 41 MET H H 8.162 0.021 1 390 351 41 MET HA H 4.520 0.010 1 391 351 41 MET HB2 H 2.457 0.005 2 392 351 41 MET HB3 H 1.239 0.012 2 393 351 41 MET HG2 H 2.452 0.000 2 394 351 41 MET HG3 H 2.026 0.006 2 395 351 41 MET HE H 2.112 0.007 1 396 351 41 MET C C 173.497 0.000 1 397 351 41 MET CA C 54.706 0.160 1 398 351 41 MET CB C 34.605 0.173 1 399 351 41 MET CE C 19.727 0.086 1 400 351 41 MET N N 117.029 0.131 1 401 352 42 ALA H H 8.499 0.017 1 402 352 42 ALA HA H 5.528 0.006 1 403 352 42 ALA HB H 1.007 0.011 1 404 352 42 ALA C C 177.545 0.000 1 405 352 42 ALA CA C 49.943 0.086 1 406 352 42 ALA CB C 22.111 0.054 1 407 352 42 ALA N N 123.068 0.061 1 408 353 43 PHE H H 9.164 0.031 1 409 353 43 PHE HA H 5.106 0.004 1 410 353 43 PHE HB2 H 2.834 0.020 2 411 353 43 PHE HB3 H 2.653 0.007 2 412 353 43 PHE HD1 H 7.445 0.010 3 413 353 43 PHE HD2 H 7.445 0.010 3 414 353 43 PHE HE1 H 7.414 0.025 3 415 353 43 PHE HE2 H 7.414 0.025 3 416 353 43 PHE C C 176.868 0.000 1 417 353 43 PHE CA C 56.416 0.185 1 418 353 43 PHE CB C 43.111 0.160 1 419 353 43 PHE N N 116.057 0.107 1 420 354 44 HIS H H 9.388 0.028 1 421 354 44 HIS HA H 4.650 0.016 1 422 354 44 HIS HB2 H 3.445 0.015 2 423 354 44 HIS HB3 H 1.391 0.007 2 424 354 44 HIS HD2 H 6.048 0.000 1 425 354 44 HIS C C 174.800 0.000 1 426 354 44 HIS CA C 58.931 0.131 1 427 354 44 HIS CB C 31.235 0.146 1 428 354 44 HIS N N 124.053 0.157 1 429 355 45 ILE H H 8.568 0.026 1 430 355 45 ILE HA H 3.928 0.015 1 431 355 45 ILE HB H 2.215 0.021 1 432 355 45 ILE HG12 H 1.691 0.073 2 433 355 45 ILE HG13 H 1.399 0.015 2 434 355 45 ILE HG2 H 0.830 0.008 1 435 355 45 ILE HD1 H 0.702 0.007 1 436 355 45 ILE C C 175.451 0.000 1 437 355 45 ILE CA C 65.726 0.104 1 438 355 45 ILE CB C 36.292 0.118 1 439 355 45 ILE CG1 C 24.917 0.197 1 440 355 45 ILE CG2 C 18.675 0.098 1 441 355 45 ILE CD1 C 12.981 0.037 1 442 355 45 ILE N N 115.081 0.067 1 443 356 46 TYR H H 6.117 0.019 1 444 356 46 TYR HA H 4.801 0.009 1 445 356 46 TYR HB2 H 3.491 0.010 2 446 356 46 TYR HB3 H 3.083 0.006 2 447 356 46 TYR HD1 H 7.155 0.003 3 448 356 46 TYR HD2 H 7.155 0.003 3 449 356 46 TYR C C 177.073 0.000 1 450 356 46 TYR CA C 55.362 0.258 1 451 356 46 TYR CB C 36.767 0.077 1 452 356 46 TYR N N 110.787 0.032 1 453 357 47 CYS H H 7.603 0.023 1 454 357 47 CYS HA H 4.537 0.012 1 455 357 47 CYS HB2 H 3.415 0.011 2 456 357 47 CYS HB3 H 2.920 0.004 2 457 357 47 CYS C C 174.868 0.000 1 458 357 47 CYS CA C 62.349 0.099 1 459 357 47 CYS CB C 31.087 0.177 1 460 357 47 CYS N N 121.584 0.042 1 461 358 48 LEU H H 6.387 0.027 1 462 358 48 LEU HA H 4.040 0.005 1 463 358 48 LEU HB2 H 1.847 0.014 2 464 358 48 LEU HB3 H 1.566 0.030 2 465 358 48 LEU HG H 1.900 0.005 1 466 358 48 LEU HD1 H 1.000 0.016 2 467 358 48 LEU HD2 H 0.955 0.010 2 468 358 48 LEU CA C 55.465 0.178 1 469 358 48 LEU CB C 44.020 0.164 1 470 358 48 LEU CG C 27.079 0.114 1 471 358 48 LEU CD1 C 26.834 1.280 2 472 358 48 LEU CD2 C 22.596 0.062 2 473 358 48 LEU N N 119.134 0.039 1 474 359 49 ASP H H 8.167 0.036 1 475 359 49 ASP HA H 4.985 0.009 1 476 359 49 ASP HB2 H 2.865 0.005 2 477 359 49 ASP HB3 H 2.505 0.017 2 478 359 49 ASP CA C 50.354 0.230 1 479 359 49 ASP CB C 43.465 0.145 1 480 359 49 ASP N N 117.020 0.211 1 481 360 50 PRO HA H 5.202 0.005 1 482 360 50 PRO HB2 H 2.473 0.006 2 483 360 50 PRO HB3 H 2.106 0.007 2 484 360 50 PRO HG2 H 1.976 0.005 2 485 360 50 PRO HG3 H 1.976 0.005 2 486 360 50 PRO HD2 H 3.759 0.066 2 487 360 50 PRO HD3 H 3.592 0.102 2 488 360 50 PRO CA C 62.131 0.127 1 489 360 50 PRO CB C 33.173 0.095 1 490 360 50 PRO CG C 25.230 0.127 1 491 360 50 PRO CD C 50.113 0.276 1 492 361 51 PRO HA H 4.462 0.006 1 493 361 51 PRO HB2 H 2.322 0.007 2 494 361 51 PRO HB3 H 1.935 0.022 2 495 361 51 PRO HD2 H 3.824 0.012 2 496 361 51 PRO HD3 H 3.824 0.012 2 497 361 51 PRO C C 177.733 0.000 1 498 361 51 PRO CA C 63.068 0.062 1 499 361 51 PRO CB C 32.301 0.101 1 500 362 52 LEU H H 7.798 0.029 1 501 362 52 LEU HA H 4.761 0.013 1 502 362 52 LEU HB2 H 1.717 0.009 2 503 362 52 LEU HB3 H 1.575 0.010 2 504 362 52 LEU HG H 1.867 0.014 1 505 362 52 LEU HD1 H 0.950 0.011 2 506 362 52 LEU HD2 H 0.851 0.011 2 507 362 52 LEU C C 177.392 0.000 1 508 362 52 LEU CA C 53.621 0.183 1 509 362 52 LEU CB C 43.759 0.059 1 510 362 52 LEU CG C 27.309 0.077 1 511 362 52 LEU CD1 C 22.708 0.222 2 512 362 52 LEU CD2 C 25.889 0.168 2 513 362 52 LEU N N 121.043 0.041 1 514 363 53 SER H H 8.899 0.006 1 515 363 53 SER HA H 4.377 0.011 1 516 363 53 SER HB2 H 3.944 0.016 2 517 363 53 SER HB3 H 3.944 0.016 2 518 363 53 SER C C 174.070 0.000 1 519 363 53 SER CA C 59.341 0.121 1 520 363 53 SER CB C 63.871 0.129 1 521 363 53 SER N N 115.324 0.031 1 522 364 54 SER H H 7.460 0.025 1 523 364 54 SER HA H 4.451 0.011 1 524 364 54 SER HB2 H 3.814 0.011 2 525 364 54 SER HB3 H 3.740 0.014 2 526 364 54 SER C C 173.066 0.000 1 527 364 54 SER CA C 56.852 0.545 1 528 364 54 SER CB C 65.197 0.156 1 529 364 54 SER N N 112.898 0.066 1 530 365 55 VAL H H 8.695 0.043 1 531 365 55 VAL HA H 3.820 0.015 1 532 365 55 VAL HB H 1.980 0.011 1 533 365 55 VAL HG1 H 0.965 0.017 2 534 365 55 VAL HG2 H 0.863 0.013 2 535 365 55 VAL CA C 61.613 0.108 1 536 365 55 VAL CB C 32.428 0.145 1 537 365 55 VAL CG1 C 21.914 0.095 2 538 365 55 VAL CG2 C 20.338 0.100 2 539 365 55 VAL N N 123.433 0.068 1 540 366 56 PRO HA H 4.457 0.041 1 541 366 56 PRO HB2 H 2.607 0.007 2 542 366 56 PRO HB3 H 1.978 0.039 2 543 366 56 PRO HG2 H 1.952 0.005 2 544 366 56 PRO HG3 H 1.834 0.015 2 545 366 56 PRO HD2 H 3.780 0.027 2 546 366 56 PRO HD3 H 3.292 0.010 2 547 366 56 PRO C C 175.679 0.000 1 548 366 56 PRO CA C 63.224 0.221 1 549 366 56 PRO CB C 32.526 0.141 1 550 366 56 PRO CG C 27.311 0.086 1 551 366 56 PRO CD C 51.691 0.435 1 552 367 57 SER H H 8.648 0.004 1 553 367 57 SER HA H 4.456 0.042 1 554 367 57 SER HB2 H 3.942 0.036 2 555 367 57 SER HB3 H 3.857 0.026 2 556 367 57 SER C C 174.796 0.000 1 557 367 57 SER CA C 58.855 0.363 1 558 367 57 SER CB C 64.091 0.401 1 559 367 57 SER N N 116.079 0.020 1 560 368 58 GLU H H 8.629 0.157 1 561 368 58 GLU HA H 4.275 0.011 1 562 368 58 GLU HB2 H 2.308 0.003 2 563 368 58 GLU HB3 H 2.132 0.007 2 564 368 58 GLU HG2 H 2.589 0.012 2 565 368 58 GLU HG3 H 2.415 0.001 2 566 368 58 GLU CA C 57.631 0.271 1 567 368 58 GLU CB C 30.124 0.088 1 568 368 58 GLU CG C 36.993 0.144 1 569 368 58 GLU N N 122.642 0.119 1 570 369 59 ASP H H 8.614 0.026 1 571 369 59 ASP HA H 4.332 0.009 1 572 369 59 ASP HB2 H 2.774 0.010 2 573 369 59 ASP HB3 H 2.685 0.030 2 574 369 59 ASP CA C 57.181 0.123 1 575 369 59 ASP CB C 41.404 0.054 1 576 369 59 ASP N N 120.686 0.049 1 577 370 60 GLU H H 7.823 0.037 1 578 370 60 GLU HA H 4.861 0.021 1 579 370 60 GLU HB2 H 1.897 0.019 2 580 370 60 GLU HB3 H 1.897 0.019 2 581 370 60 GLU HG2 H 2.236 0.005 2 582 370 60 GLU HG3 H 2.097 0.116 2 583 370 60 GLU C C 175.047 0.000 1 584 370 60 GLU CA C 54.687 0.174 1 585 370 60 GLU CB C 32.837 0.107 1 586 370 60 GLU CG C 36.286 0.089 1 587 370 60 GLU N N 115.631 0.242 1 588 371 61 TRP H H 9.205 0.021 1 589 371 61 TRP HA H 4.311 0.014 1 590 371 61 TRP HB2 H 3.195 0.007 2 591 371 61 TRP HB3 H 2.896 0.017 2 592 371 61 TRP HD1 H 7.319 0.010 1 593 371 61 TRP HE3 H 7.107 0.007 1 594 371 61 TRP HZ3 H 6.096 0.000 1 595 371 61 TRP C C 171.586 0.000 1 596 371 61 TRP CA C 59.845 0.356 1 597 371 61 TRP CB C 31.317 0.182 1 598 371 61 TRP N N 124.056 0.154 1 599 372 62 TYR H H 6.907 0.016 1 600 372 62 TYR HA H 5.217 0.014 1 601 372 62 TYR HB2 H 2.439 0.026 2 602 372 62 TYR HB3 H 2.157 0.006 2 603 372 62 TYR HD1 H 6.930 0.005 3 604 372 62 TYR HD2 H 6.930 0.005 3 605 372 62 TYR HE1 H 6.663 0.012 3 606 372 62 TYR HE2 H 6.663 0.012 3 607 372 62 TYR C C 173.821 0.000 1 608 372 62 TYR CA C 54.963 0.137 1 609 372 62 TYR CB C 41.593 0.119 1 610 372 62 TYR N N 122.933 0.020 1 611 373 63 CYS H H 9.310 0.025 1 612 373 63 CYS HA H 3.530 0.006 1 613 373 63 CYS HB2 H 2.413 0.016 2 614 373 63 CYS HB3 H 2.095 0.030 2 615 373 63 CYS CA C 57.539 0.148 1 616 373 63 CYS CB C 30.549 0.126 1 617 373 63 CYS N N 127.647 0.057 1 618 374 64 PRO HA H 3.987 0.007 1 619 374 64 PRO HB2 H 2.423 0.011 2 620 374 64 PRO HB3 H 1.958 0.010 2 621 374 64 PRO HG2 H 1.825 0.000 2 622 374 64 PRO HG3 H 1.641 0.000 2 623 374 64 PRO HD2 H 3.274 0.015 2 624 374 64 PRO HD3 H 3.242 0.008 2 625 374 64 PRO C C 178.008 0.000 1 626 374 64 PRO CA C 65.504 0.152 1 627 374 64 PRO CB C 32.293 0.125 1 628 374 64 PRO CG C 27.243 1.737 1 629 374 64 PRO CD C 50.111 0.132 1 630 375 65 GLU H H 8.111 0.037 1 631 375 65 GLU HA H 4.237 0.009 1 632 375 65 GLU HB2 H 2.177 0.007 2 633 375 65 GLU HB3 H 2.177 0.007 2 634 375 65 GLU HG2 H 2.448 0.011 2 635 375 65 GLU HG3 H 2.333 0.008 2 636 375 65 GLU C C 177.054 0.000 1 637 375 65 GLU CA C 58.479 0.114 1 638 375 65 GLU CB C 30.939 0.157 1 639 375 65 GLU CG C 37.479 0.169 1 640 375 65 GLU N N 116.759 0.049 1 641 376 66 CYS H H 8.075 0.015 1 642 376 66 CYS HA H 4.055 0.006 1 643 376 66 CYS HB2 H 2.878 0.012 2 644 376 66 CYS HB3 H 2.741 0.007 2 645 376 66 CYS CA C 62.498 0.099 1 646 376 66 CYS CB C 31.379 0.179 1 647 376 66 CYS N N 122.642 0.041 1 648 377 67 ARG H H 7.856 0.026 1 649 377 67 ARG HA H 3.948 0.012 1 650 377 67 ARG HB2 H 1.655 0.024 2 651 377 67 ARG HB3 H 1.561 0.013 2 652 377 67 ARG HG2 H 1.465 0.012 2 653 377 67 ARG HG3 H 1.426 0.010 2 654 377 67 ARG HD2 H 3.017 0.017 2 655 377 67 ARG HD3 H 3.017 0.017 2 656 377 67 ARG C C 177.100 0.154 1 657 377 67 ARG CB C 30.678 0.161 1 658 377 67 ARG CG C 26.332 0.149 1 659 377 67 ARG CD C 43.726 0.197 1 660 377 67 ARG N N 117.680 0.039 1 661 378 68 ASN H H 8.189 0.033 1 662 378 68 ASN HA H 4.695 0.007 1 663 378 68 ASN HB2 H 2.785 0.010 2 664 378 68 ASN HB3 H 2.603 0.009 2 665 378 68 ASN HD21 H 6.790 0.006 1 666 378 68 ASN HD22 H 7.480 0.006 1 667 378 68 ASN C C 173.554 0.000 1 668 378 68 ASN CA C 53.204 0.203 1 669 378 68 ASN CB C 39.516 0.131 1 670 378 68 ASN N N 119.726 0.023 1 671 378 68 ASN ND2 N 112.914 0.059 1 672 379 69 ASP H H 7.946 0.011 1 673 379 69 ASP HA H 4.344 0.008 1 674 379 69 ASP HB2 H 2.777 0.012 2 675 379 69 ASP HB3 H 2.591 0.008 2 676 379 69 ASP CA C 55.986 0.087 1 677 379 69 ASP CB C 42.391 0.125 1 678 379 69 ASP N N 125.940 0.025 1 stop_ save_