data_17407 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The complex structure of homeodomain in solution ; _BMRB_accession_number 17407 _BMRB_flat_file_name bmr17407.str _Entry_type original _Submission_date 2011-01-12 _Accession_date 2011-01-12 _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 LIU Changdong . . 2 ZHOU Bo . . 3 ZHU Guang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "13C chemical shifts" 300 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-21 update BMRB 'update entry citation' 2012-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for homeodomain recognition by the cell-cycle regulator Geminin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22615398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Bo . . 2 Liu Changdong . . 3 Xu Zhiwen . . 4 Zhu Guang . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8931 _Page_last 8936 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name homeodomain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 7739.270 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; TRKKRCPYTKYQTLELEKEF LFNMYLTRDRRYEVARVLNL TERQVKIWFQNRRMKMKKMN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 THR 2 18 ARG 3 19 LYS 4 20 LYS 5 21 ARG 6 22 CYS 7 23 PRO 8 24 TYR 9 25 THR 10 26 LYS 11 27 TYR 12 28 GLN 13 29 THR 14 30 LEU 15 31 GLU 16 32 LEU 17 33 GLU 18 34 LYS 19 35 GLU 20 36 PHE 21 37 LEU 22 38 PHE 23 39 ASN 24 40 MET 25 41 TYR 26 42 LEU 27 43 THR 28 44 ARG 29 45 ASP 30 46 ARG 31 47 ARG 32 48 TYR 33 49 GLU 34 50 VAL 35 51 ALA 36 52 ARG 37 53 VAL 38 54 LEU 39 55 ASN 40 56 LEU 41 57 THR 42 58 GLU 43 59 ARG 44 60 GLN 45 61 VAL 46 62 LYS 47 63 ILE 48 64 TRP 49 65 PHE 50 66 GLN 51 67 ASN 52 68 ARG 53 69 ARG 54 70 MET 55 71 LYS 56 72 MET 57 73 LYS 58 74 LYS 59 75 MET 60 76 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 25142 entity 100.00 68 100.00 100.00 7.64e-34 PDB 2LP0 "The Solution Structure Of Homeodomain-Protein Complex" 100.00 60 100.00 100.00 1.40e-33 PDB 2MSY "Solution Structure Of Hox Homeodomain" 100.00 68 100.00 100.00 7.64e-34 DBJ BAA86253 "HOXC9A [Oryzias latipes]" 100.00 262 100.00 100.00 4.08e-34 DBJ BAB28077 "unnamed protein product [Mus musculus]" 100.00 260 100.00 100.00 3.25e-35 DBJ BAC37378 "unnamed protein product [Mus musculus]" 100.00 260 100.00 100.00 3.25e-35 DBJ BAE44282 "hoxC9a [Oryzias latipes]" 100.00 262 100.00 100.00 6.36e-34 DBJ BAE53490 "hoxC9a [Oryzias latipes]" 100.00 262 100.00 100.00 6.36e-34 EMBL CAA30487 "unnamed protein product [Mus musculus]" 100.00 74 100.00 100.00 3.82e-34 EMBL CAA39026 "Hox-3.2 [Mus musculus]" 100.00 260 100.00 100.00 3.25e-35 EMBL CAJ82440 "homeo box C9 [Xenopus (Silurana) tropicalis]" 100.00 100 100.00 100.00 4.64e-34 EMBL CBL59361 "HoxD9 [Scyliorhinus canicula]" 100.00 262 98.33 100.00 4.53e-33 EMBL CDQ56636 "unnamed protein product [Oncorhynchus mykiss]" 100.00 259 100.00 100.00 3.62e-32 GB AAA37856 "Hox-3.2 protein, partial [Mus musculus]" 100.00 74 100.00 100.00 3.82e-34 GB AAB04756 "Hoxc-9, partial [Ovis aries]" 100.00 96 100.00 100.00 3.38e-34 GB AAB68680 "homeobox protein HOXC-9 [Takifugu rubripes]" 100.00 261 98.33 100.00 6.43e-33 GB AAD15960 "homeobox protein [Danio rerio]" 100.00 260 100.00 100.00 1.60e-32 GB AAF44633 "HoxD9 [Heterodontus francisci]" 100.00 265 98.33 100.00 6.10e-32 PIR C45187 "homeotic protein Ghox 4.7 - chicken (fragment) [Gallus gallus]" 61.67 37 97.30 100.00 8.79e-16 PIR D45187 "homeotic protein Ghox 4.7 - chicken (fragment) [Gallus gallus]" 61.67 37 100.00 100.00 2.50e-16 REF NP_001017256 "homeobox C9 [Xenopus (Silurana) tropicalis]" 100.00 100 100.00 100.00 4.64e-34 REF NP_001094377 "homeobox protein Hox-C9 [Rattus norvegicus]" 100.00 260 100.00 100.00 3.25e-35 REF NP_001133005 "homeobox protein HoxC9ab [Salmo salar]" 100.00 262 98.33 100.00 1.35e-31 REF NP_001133012 "homeobox protein HoxC9ba [Salmo salar]" 100.00 261 98.33 98.33 5.78e-33 REF NP_001133018 "homeobox protein HoxC9bb [Salmo salar]" 100.00 261 100.00 100.00 2.17e-32 SP O42502 "RecName: Full=Homeobox protein Hox-C9a; AltName: Full=FrHOXC-9" 100.00 261 98.33 100.00 6.43e-33 SP P09633 "RecName: Full=Homeobox protein Hox-C9; AltName: Full=Homeobox protein Hox-3.2" 100.00 260 100.00 100.00 3.25e-35 SP P31274 "RecName: Full=Homeobox protein Hox-C9; AltName: Full=Homeobox protein Hox-3B" 100.00 260 100.00 100.00 4.56e-35 SP Q28601 "RecName: Full=Homeobox protein Hox-C9" 100.00 96 100.00 100.00 3.38e-34 SP Q9IA13 "RecName: Full=Homeobox protein Hox-D9" 100.00 265 98.33 100.00 6.10e-32 TPG DAA30041 "TPA: homeobox C9-like [Bos taurus]" 100.00 260 100.00 100.00 3.25e-35 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2330.259 _Mol_thiol_state 'not present' _Details . _Residue_count 20 _Mol_residue_sequence ; NQEFDSEEETVEDSLVEDSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 171 ASN 2 172 GLN 3 173 GLU 4 174 PHE 5 175 ASP 6 176 SER 7 177 GLU 8 178 GLU 9 179 GLU 10 180 THR 11 181 VAL 12 182 GLU 13 183 ASP 14 184 SER 15 185 LEU 16 186 VAL 17 187 GLU 18 188 ASP 19 189 SER 20 190 GLU 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 PDB 2LP0 "The Solution Structure Of Homeodomain-Protein Complex" 100.00 20 100.00 100.00 4.79e-02 PDB 2WVR "Human Cdt1:geminin Complex" 100.00 209 100.00 100.00 4.25e-02 DBJ BAD96712 "geminin variant [Homo sapiens]" 100.00 208 100.00 100.00 4.49e-02 DBJ BAG51040 "unnamed protein product [Homo sapiens]" 100.00 209 100.00 100.00 4.21e-02 DBJ BAI46867 "geminin, DNA replication inhibitor [synthetic construct]" 100.00 209 100.00 100.00 4.25e-02 GB AAC39787 "geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 GB AAH05185 "Geminin, DNA replication inhibitor [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 GB AAH05389 "Geminin, DNA replication inhibitor [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 GB ADQ32794 "geminin, DNA replication inhibitor [synthetic construct]" 100.00 209 100.00 100.00 4.25e-02 GB AIC51377 "GMNN, partial [synthetic construct]" 100.00 209 100.00 100.00 4.25e-02 REF NP_001238918 "geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 REF NP_001238919 "geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 REF NP_001238920 "geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 REF NP_056979 "geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 REF XP_001171903 "PREDICTED: geminin [Pan troglodytes]" 100.00 209 100.00 100.00 4.56e-02 SP O75496 "RecName: Full=Geminin [Homo sapiens]" 100.00 209 100.00 100.00 4.25e-02 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' . Escherichia coli . pet32 $entity_2 'recombinant technology' . Escherichia coli . pet32 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 0.8 mM '[U-100% 13C; U-100% 15N]' $entity_2 1.0 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.80 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.8 mM '[U-100% 13C; U-100% 15N]' $entity_1 1.0 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.3 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin, Utrecht University' ; Bijvoet Center for Biomolecular Research Padualaan 8, 3584 CH Utrecht, the Netherlands ; . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_13C-filtered_13C-edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered 13C-edited NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.125 . M pH 6.5 . pH pressure 1 . atm temperature 296 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 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 17 1 THR HA H 4.354 0.020 1 2 17 1 THR HB H 4.259 0.020 1 3 17 1 THR HG2 H 1.192 0.020 1 4 17 1 THR H H 8.180 0.020 1 5 17 1 THR C C 174.500 0.400 1 6 17 1 THR CA C 61.889 0.400 1 7 17 1 THR CB C 69.780 0.400 1 8 17 1 THR CG2 C 21.736 0.400 1 9 17 1 THR N N 115.744 0.400 1 10 18 2 ARG H H 8.243 0.020 1 11 18 2 ARG HA H 4.343 0.020 1 12 18 2 ARG C C 176.172 0.400 1 13 18 2 ARG CA C 56.323 0.400 1 14 18 2 ARG CB C 30.921 0.400 1 15 18 2 ARG CG C 26.992 0.400 1 16 18 2 ARG HB2 H 1.833 0.020 2 17 18 2 ARG HB3 H 1.731 0.020 2 18 18 2 ARG HG2 H 1.605 0.020 2 19 18 2 ARG HG3 H 1.605 0.020 2 20 18 2 ARG HD2 H 3.140 0.020 2 21 18 2 ARG HD3 H 3.140 0.020 2 22 18 2 ARG N N 123.283 0.400 1 23 19 3 LYS H H 8.357 0.020 1 24 19 3 LYS HA H 4.300 0.020 1 25 19 3 LYS C C 176.332 0.400 1 26 19 3 LYS CA C 56.432 0.400 1 27 19 3 LYS N N 122.807 0.400 1 28 19 3 LYS HB2 H 1.726 0.020 2 29 19 3 LYS HB3 H 1.726 0.020 2 30 19 3 LYS HG2 H 1.418 0.020 2 31 19 3 LYS HG3 H 1.418 0.020 2 32 19 3 LYS HD2 H 1.636 0.020 2 33 19 3 LYS HD3 H 1.636 0.020 2 34 19 3 LYS HE2 H 2.962 0.020 2 35 19 3 LYS HE3 H 2.962 0.020 2 36 20 4 LYS H H 8.373 0.020 1 37 20 4 LYS HA H 4.301 0.020 1 38 20 4 LYS C C 176.289 0.400 1 39 20 4 LYS N N 122.942 0.400 1 40 20 4 LYS HG2 H 1.426 0.020 2 41 20 4 LYS HG3 H 1.426 0.020 2 42 21 5 ARG H H 8.453 0.020 1 43 21 5 ARG HA H 4.305 0.020 1 44 21 5 ARG C C 175.654 0.400 1 45 21 5 ARG CA C 56.064 0.400 1 46 21 5 ARG CB C 31.102 0.400 1 47 21 5 ARG N N 122.849 0.400 1 48 21 5 ARG HB2 H 1.742 0.020 2 49 21 5 ARG HB3 H 1.742 0.020 2 50 21 5 ARG HG2 H 1.576 0.020 2 51 21 5 ARG HG3 H 1.576 0.020 2 52 22 6 CYS H H 8.585 0.020 1 53 22 6 CYS HA H 4.583 0.020 1 54 22 6 CYS CA C 56.290 0.400 1 55 22 6 CYS CB C 27.907 0.400 1 56 22 6 CYS N N 123.423 0.400 1 57 22 6 CYS HB2 H 2.860 0.020 2 58 22 6 CYS HB3 H 2.860 0.020 2 59 23 7 PRO HA H 4.382 0.020 1 60 23 7 PRO C C 175.747 0.400 1 61 23 7 PRO CA C 63.521 0.400 1 62 23 7 PRO CB C 31.947 0.400 1 63 23 7 PRO HB2 H 2.040 0.020 2 64 23 7 PRO HB3 H 1.628 0.020 2 65 23 7 PRO HD2 H 3.682 0.020 2 66 23 7 PRO HD3 H 3.682 0.020 2 67 24 8 TYR H H 7.563 0.020 1 68 24 8 TYR HA H 4.892 0.020 1 69 24 8 TYR HD1 H 7.018 0.020 3 70 24 8 TYR HD2 H 7.018 0.020 3 71 24 8 TYR HE1 H 6.755 0.020 3 72 24 8 TYR HE2 H 6.755 0.020 3 73 24 8 TYR C C 176.886 0.400 1 74 24 8 TYR CA C 56.647 0.400 1 75 24 8 TYR CB C 39.956 0.400 1 76 24 8 TYR CD1 C 133.774 0.400 3 77 24 8 TYR CE1 C 118.206 0.400 3 78 24 8 TYR N N 117.766 0.400 1 79 24 8 TYR HB2 H 3.045 0.020 2 80 24 8 TYR HB3 H 2.729 0.020 2 81 25 9 THR H H 9.299 0.020 1 82 25 9 THR HA H 4.489 0.020 1 83 25 9 THR HB H 4.845 0.020 1 84 25 9 THR HG2 H 1.368 0.020 1 85 25 9 THR C C 175.656 0.400 1 86 25 9 THR CA C 60.913 0.400 1 87 25 9 THR CB C 71.232 0.400 1 88 25 9 THR CG2 C 21.910 0.400 1 89 25 9 THR N N 115.089 0.400 1 90 26 10 LYS H H 9.029 0.020 1 91 26 10 LYS HA H 4.090 0.020 1 92 26 10 LYS C C 178.425 0.400 1 93 26 10 LYS CA C 60.032 0.400 1 94 26 10 LYS CB C 32.894 0.400 1 95 26 10 LYS N N 123.297 0.400 1 96 26 10 LYS HB2 H 1.898 0.020 2 97 26 10 LYS HB3 H 1.898 0.020 2 98 26 10 LYS HE2 H 2.995 0.020 2 99 26 10 LYS HE3 H 2.995 0.020 2 100 27 11 TYR H H 8.357 0.020 1 101 27 11 TYR HA H 4.166 0.020 1 102 27 11 TYR HD1 H 7.064 0.020 3 103 27 11 TYR HD2 H 7.064 0.020 3 104 27 11 TYR HE1 H 6.760 0.020 3 105 27 11 TYR HE2 H 6.760 0.020 3 106 27 11 TYR C C 177.001 0.400 1 107 27 11 TYR CA C 61.525 0.400 1 108 27 11 TYR CB C 38.745 0.400 1 109 27 11 TYR CD1 C 133.434 0.400 3 110 27 11 TYR CE1 C 118.521 0.400 3 111 27 11 TYR N N 118.419 0.400 1 112 27 11 TYR HB2 H 3.235 0.020 2 113 27 11 TYR HB3 H 2.788 0.020 2 114 28 12 GLN H H 7.771 0.020 1 115 28 12 GLN HA H 3.529 0.020 1 116 28 12 GLN C C 177.481 0.400 1 117 28 12 GLN CA C 59.406 0.400 1 118 28 12 GLN N N 116.194 0.400 1 119 28 12 GLN HB2 H 2.620 0.020 2 120 28 12 GLN HB3 H 1.595 0.020 2 121 28 12 GLN HG2 H 2.738 0.020 2 122 28 12 GLN HG3 H 2.738 0.020 2 123 29 13 THR H H 8.497 0.020 1 124 29 13 THR HA H 3.404 0.020 1 125 29 13 THR HB H 4.321 0.020 1 126 29 13 THR HG2 H 1.325 0.020 1 127 29 13 THR C C 175.604 0.400 1 128 29 13 THR CA C 67.361 0.400 1 129 29 13 THR CB C 68.509 0.400 1 130 29 13 THR CG2 C 22.465 0.400 1 131 29 13 THR N N 113.053 0.400 1 132 30 14 LEU H H 8.063 0.020 1 133 30 14 LEU HA H 3.981 0.020 1 134 30 14 LEU HG H 1.768 0.020 1 135 30 14 LEU C C 180.426 0.400 1 136 30 14 LEU CA C 58.239 0.400 1 137 30 14 LEU CB C 41.896 0.400 1 138 30 14 LEU CG C 27.020 0.400 1 139 30 14 LEU CD1 C 25.405 0.400 2 140 30 14 LEU N N 121.679 0.400 1 141 30 14 LEU HB2 H 1.890 0.020 2 142 30 14 LEU HB3 H 1.498 0.020 2 143 30 14 LEU HD1 H 0.898 0.020 2 144 30 14 LEU HD2 H 0.898 0.020 2 145 31 15 GLU H H 7.720 0.020 1 146 31 15 GLU HA H 3.833 0.020 1 147 31 15 GLU C C 179.932 0.400 1 148 31 15 GLU CA C 58.447 0.400 1 149 31 15 GLU CB C 30.433 0.400 1 150 31 15 GLU N N 118.531 0.400 1 151 31 15 GLU HB2 H 1.909 0.020 2 152 31 15 GLU HB3 H 1.679 0.020 2 153 31 15 GLU HG2 H 1.701 0.020 2 154 31 15 GLU HG3 H 1.701 0.020 2 155 32 16 LEU H H 8.358 0.020 1 156 32 16 LEU HA H 3.515 0.020 1 157 32 16 LEU HG H 1.096 0.020 1 158 32 16 LEU C C 177.679 0.400 1 159 32 16 LEU CA C 58.335 0.400 1 160 32 16 LEU CD1 C 23.424 0.400 2 161 32 16 LEU CD2 C 23.437 0.400 2 162 32 16 LEU N N 124.369 0.400 1 163 32 16 LEU HB2 H 0.440 0.020 2 164 32 16 LEU HB3 H -1.024 0.020 2 165 32 16 LEU HD1 H -0.528 0.020 2 166 32 16 LEU HD2 H 0.466 0.020 2 167 33 17 GLU H H 7.944 0.020 1 168 33 17 GLU HA H 4.264 0.020 1 169 33 17 GLU C C 179.051 0.400 1 170 33 17 GLU CA C 59.290 0.400 1 171 33 17 GLU CB C 28.873 0.400 1 172 33 17 GLU N N 119.298 0.400 1 173 33 17 GLU HB2 H 2.182 0.020 2 174 33 17 GLU HB3 H 1.974 0.020 2 175 33 17 GLU HG2 H 2.466 0.020 2 176 33 17 GLU HG3 H 2.357 0.020 2 177 34 18 LYS H H 7.526 0.020 1 178 34 18 LYS HA H 3.926 0.020 1 179 34 18 LYS C C 179.428 0.400 1 180 34 18 LYS CA C 59.900 0.400 1 181 34 18 LYS CB C 32.621 0.400 1 182 34 18 LYS N N 118.657 0.400 1 183 34 18 LYS HB2 H 1.882 0.020 2 184 34 18 LYS HB3 H 1.882 0.020 2 185 34 18 LYS HG2 H 1.667 0.020 2 186 34 18 LYS HG3 H 1.667 0.020 2 187 34 18 LYS HD2 H 1.386 0.020 2 188 34 18 LYS HD3 H 1.386 0.020 2 189 35 19 GLU H H 7.844 0.020 1 190 35 19 GLU HA H 4.156 0.020 1 191 35 19 GLU C C 178.242 0.400 1 192 35 19 GLU CA C 59.073 0.400 1 193 35 19 GLU CB C 29.041 0.400 1 194 35 19 GLU N N 120.174 0.400 1 195 35 19 GLU HB2 H 2.400 0.020 2 196 35 19 GLU HG2 H 2.422 0.020 2 197 35 19 GLU HG3 H 2.422 0.020 2 198 36 20 PHE H H 8.923 0.020 1 199 36 20 PHE HA H 4.359 0.020 1 200 36 20 PHE HD1 H 7.565 0.020 3 201 36 20 PHE HD2 H 6.897 0.020 3 202 36 20 PHE HE1 H 7.788 0.020 3 203 36 20 PHE HE2 H 7.178 0.020 3 204 36 20 PHE HZ H 7.040 0.020 1 205 36 20 PHE C C 176.132 0.400 1 206 36 20 PHE CA C 61.079 0.400 1 207 36 20 PHE CB C 39.333 0.400 1 208 36 20 PHE CD1 C 132.205 0.400 3 209 36 20 PHE CD2 C 132.561 0.400 3 210 36 20 PHE CE1 C 132.165 0.400 3 211 36 20 PHE CE2 C 131.425 0.400 3 212 36 20 PHE N N 122.342 0.400 1 213 36 20 PHE HB2 H 3.223 0.020 2 214 36 20 PHE HB3 H 2.953 0.020 2 215 37 21 LEU H H 7.925 0.020 1 216 37 21 LEU HA H 3.967 0.020 1 217 37 21 LEU HG H 1.947 0.020 1 218 37 21 LEU C C 179.393 0.400 1 219 37 21 LEU CA C 56.726 0.400 1 220 37 21 LEU CB C 41.866 0.400 1 221 37 21 LEU CG C 26.989 0.400 1 222 37 21 LEU CD1 C 25.407 0.400 2 223 37 21 LEU N N 115.690 0.400 1 224 37 21 LEU HB2 H 1.494 0.020 2 225 37 21 LEU HB3 H 1.820 0.020 2 226 37 21 LEU HD1 H 0.942 0.020 2 227 37 21 LEU HD2 H 0.942 0.020 2 228 38 22 PHE H H 7.583 0.020 1 229 38 22 PHE HA H 4.449 0.020 1 230 38 22 PHE HD1 H 7.338 0.020 3 231 38 22 PHE HD2 H 7.338 0.020 3 232 38 22 PHE C C 176.471 0.400 1 233 38 22 PHE CA C 60.046 0.400 1 234 38 22 PHE CB C 39.615 0.400 1 235 38 22 PHE CD2 C 131.954 0.400 3 236 38 22 PHE N N 119.452 0.400 1 237 38 22 PHE HB2 H 3.296 0.020 2 238 38 22 PHE HB3 H 3.209 0.020 2 239 39 23 ASN H H 8.377 0.020 1 240 39 23 ASN HA H 4.554 0.020 1 241 39 23 ASN C C 173.506 0.400 1 242 39 23 ASN CA C 53.404 0.400 1 243 39 23 ASN CB C 40.270 0.400 1 244 39 23 ASN N N 116.501 0.400 1 245 39 23 ASN ND2 N 115.725 0.400 1 246 39 23 ASN HB2 H 2.832 0.020 2 247 39 23 ASN HB3 H 2.832 0.020 2 248 39 23 ASN HD21 H 7.377 0.020 2 249 39 23 ASN HD22 H 8.074 0.020 2 250 40 24 MET H H 8.212 0.020 1 251 40 24 MET HA H 3.787 0.020 1 252 40 24 MET C C 174.182 0.400 1 253 40 24 MET CA C 57.448 0.400 1 254 40 24 MET CB C 33.496 0.400 1 255 40 24 MET CG C 31.599 0.400 1 256 40 24 MET N N 121.533 0.400 1 257 40 24 MET HB2 H 1.656 0.020 2 258 40 24 MET HB3 H 1.385 0.020 2 259 40 24 MET HG2 H 1.978 0.020 2 260 40 24 MET HG3 H 1.606 0.020 2 261 41 25 TYR H H 7.757 0.020 1 262 41 25 TYR HA H 4.687 0.020 1 263 41 25 TYR HD1 H 7.147 0.020 3 264 41 25 TYR HD2 H 7.147 0.020 3 265 41 25 TYR HE1 H 6.794 0.020 3 266 41 25 TYR HE2 H 6.794 0.020 3 267 41 25 TYR C C 175.097 0.400 1 268 41 25 TYR CA C 56.916 0.400 1 269 41 25 TYR CB C 40.291 0.400 1 270 41 25 TYR CD1 C 133.774 0.400 3 271 41 25 TYR CE1 C 117.892 0.400 3 272 41 25 TYR N N 115.447 0.400 1 273 41 25 TYR HB2 H 2.920 0.020 2 274 41 25 TYR HB3 H 2.689 0.020 2 275 42 26 LEU H H 8.331 0.020 1 276 42 26 LEU HA H 4.585 0.020 1 277 42 26 LEU HG H 0.797 0.020 1 278 42 26 LEU C C 178.271 0.400 1 279 42 26 LEU CA C 53.567 0.400 1 280 42 26 LEU CB C 43.864 0.400 1 281 42 26 LEU CG C 26.361 0.400 1 282 42 26 LEU CD1 C 23.984 0.400 2 283 42 26 LEU CD2 C 26.053 0.400 2 284 42 26 LEU N N 122.453 0.400 1 285 42 26 LEU HB2 H 1.471 0.020 2 286 42 26 LEU HB3 H 1.230 0.020 2 287 42 26 LEU HD1 H 0.492 0.020 2 288 42 26 LEU HD2 H 0.211 0.020 2 289 43 27 THR H H 7.721 0.020 1 290 43 27 THR HA H 4.417 0.020 1 291 43 27 THR HB H 4.692 0.020 1 292 43 27 THR HG2 H 1.360 0.020 1 293 43 27 THR C C 175.232 0.400 1 294 43 27 THR CA C 60.657 0.400 1 295 43 27 THR CB C 70.760 0.400 1 296 43 27 THR CG2 C 22.490 0.400 1 297 43 27 THR N N 113.373 0.400 1 298 44 28 ARG H H 9.006 0.020 1 299 44 28 ARG HA H 3.826 0.020 1 300 44 28 ARG C C 178.623 0.400 1 301 44 28 ARG CA C 60.475 0.400 1 302 44 28 ARG CB C 29.760 0.400 1 303 44 28 ARG CG C 27.404 0.400 1 304 44 28 ARG CD C 43.252 0.400 1 305 44 28 ARG N N 122.336 0.400 1 306 44 28 ARG HB2 H 1.811 0.020 2 307 44 28 ARG HB3 H 1.930 0.020 2 308 44 28 ARG HG2 H 1.748 0.020 2 309 44 28 ARG HG3 H 1.586 0.020 2 310 44 28 ARG HD2 H 3.175 0.020 2 311 44 28 ARG HD3 H 3.175 0.020 2 312 45 29 ASP H H 8.476 0.020 1 313 45 29 ASP HA H 4.433 0.020 1 314 45 29 ASP C C 178.537 0.400 1 315 45 29 ASP CA C 57.155 0.400 1 316 45 29 ASP CB C 40.343 0.400 1 317 45 29 ASP N N 116.657 0.400 1 318 45 29 ASP HB2 H 2.685 0.020 2 319 45 29 ASP HB3 H 2.533 0.020 2 320 46 30 ARG H H 7.777 0.020 1 321 46 30 ARG HA H 4.220 0.020 1 322 46 30 ARG C C 177.767 0.400 1 323 46 30 ARG CA C 57.609 0.400 1 324 46 30 ARG CB C 29.858 0.400 1 325 46 30 ARG N N 121.238 0.400 1 326 46 30 ARG HB2 H 1.923 0.020 2 327 46 30 ARG HB3 H 1.824 0.020 2 328 46 30 ARG HG2 H 1.610 0.020 2 329 46 30 ARG HG3 H 1.610 0.020 2 330 47 31 ARG H H 8.670 0.020 1 331 47 31 ARG HA H 3.659 0.020 1 332 47 31 ARG C C 177.332 0.400 1 333 47 31 ARG CA C 60.520 0.400 1 334 47 31 ARG CB C 30.359 0.400 1 335 47 31 ARG N N 119.784 0.400 1 336 47 31 ARG HB2 H 2.049 0.020 2 337 47 31 ARG HB3 H 1.809 0.020 2 338 47 31 ARG HG2 H 1.561 0.020 2 339 47 31 ARG HG3 H 1.474 0.020 2 340 48 32 TYR H H 7.869 0.020 1 341 48 32 TYR HA H 4.034 0.020 1 342 48 32 TYR HD1 H 7.247 0.020 3 343 48 32 TYR HD2 H 7.247 0.020 3 344 48 32 TYR HE1 H 6.801 0.020 3 345 48 32 TYR HE2 H 6.801 0.020 3 346 48 32 TYR C C 177.539 0.400 1 347 48 32 TYR CA C 61.757 0.400 1 348 48 32 TYR CB C 38.180 0.400 1 349 48 32 TYR CD1 C 133.622 0.400 3 350 48 32 TYR CE1 C 118.277 0.400 3 351 48 32 TYR N N 117.113 0.400 1 352 49 33 GLU H H 7.668 0.020 1 353 49 33 GLU HA H 4.118 0.020 1 354 49 33 GLU C C 178.327 0.400 1 355 49 33 GLU CA C 59.095 0.400 1 356 49 33 GLU CB C 30.045 0.400 1 357 49 33 GLU CG C 35.538 0.400 1 358 49 33 GLU N N 120.240 0.400 1 359 48 32 TYR HB2 H 3.190 0.020 2 360 48 32 TYR HB3 H 3.190 0.020 2 361 49 33 GLU HB2 H 2.231 0.020 2 362 49 33 GLU HB3 H 2.088 0.020 2 363 49 33 GLU HG2 H 2.407 0.020 2 364 49 33 GLU HG3 H 2.407 0.020 2 365 50 34 VAL H H 8.684 0.020 1 366 50 34 VAL HA H 3.528 0.020 1 367 50 34 VAL HB H 1.939 0.020 1 368 50 34 VAL C C 177.282 0.400 1 369 50 34 VAL CA C 66.216 0.400 1 370 50 34 VAL CB C 32.063 0.400 1 371 50 34 VAL CG1 C 23.005 0.400 2 372 50 34 VAL CG2 C 22.624 0.400 2 373 50 34 VAL N N 120.152 0.400 1 374 50 34 VAL HG1 H 0.921 0.020 2 375 50 34 VAL HG2 H 0.804 0.020 2 376 51 35 ALA H H 8.036 0.020 1 377 51 35 ALA HA H 3.569 0.020 1 378 51 35 ALA HB H 1.321 0.020 1 379 51 35 ALA C C 179.059 0.400 1 380 51 35 ALA CA C 56.057 0.400 1 381 51 35 ALA CB C 17.556 0.400 1 382 51 35 ALA N N 120.029 0.400 1 383 52 36 ARG H H 7.762 0.020 1 384 52 36 ARG HA H 3.991 0.020 1 385 52 36 ARG C C 180.265 0.400 1 386 52 36 ARG CA C 59.295 0.400 1 387 52 36 ARG CB C 30.230 0.400 1 388 52 36 ARG CG C 27.048 0.400 1 389 52 36 ARG CD C 43.200 0.400 1 390 52 36 ARG N N 116.211 0.400 1 391 52 36 ARG HB2 H 1.720 0.020 2 392 52 36 ARG HB3 H 1.909 0.020 2 393 52 36 ARG HG2 H 1.577 0.020 2 394 52 36 ARG HG3 H 1.481 0.020 2 395 52 36 ARG HD2 H 3.216 0.020 2 396 52 36 ARG HD3 H 3.015 0.020 2 397 53 37 VAL H H 8.240 0.020 1 398 53 37 VAL HA H 3.815 0.020 1 399 53 37 VAL HB H 2.160 0.020 1 400 53 37 VAL C C 177.995 0.400 1 401 53 37 VAL CA C 65.657 0.400 1 402 53 37 VAL CB C 32.078 0.400 1 403 53 37 VAL CG1 C 22.624 0.400 2 404 53 37 VAL CG2 C 21.352 0.400 2 405 53 37 VAL N N 118.422 0.400 1 406 53 37 VAL HG1 H 1.095 0.020 2 407 53 37 VAL HG2 H 0.999 0.020 2 408 54 38 LEU H H 7.896 0.020 1 409 54 38 LEU HA H 4.483 0.020 1 410 54 38 LEU HG H 1.951 0.020 1 411 54 38 LEU C C 176.696 0.400 1 412 54 38 LEU CA C 54.488 0.400 1 413 54 38 LEU CB C 42.231 0.400 1 414 54 38 LEU CD1 C 22.936 0.400 2 415 54 38 LEU CD2 C 26.713 0.400 2 416 54 38 LEU N N 116.146 0.400 1 417 54 38 LEU HB2 H 1.715 0.020 2 418 54 38 LEU HB3 H 1.420 0.020 2 419 54 38 LEU HD1 H 0.752 0.020 2 420 54 38 LEU HD2 H 0.662 0.020 2 421 55 39 ASN H H 7.991 0.020 1 422 55 39 ASN HA H 4.429 0.020 1 423 55 39 ASN C C 173.811 0.400 1 424 55 39 ASN CA C 54.528 0.400 1 425 55 39 ASN CB C 37.000 0.400 1 426 55 39 ASN N N 117.959 0.400 1 427 55 39 ASN ND2 N 111.674 0.400 1 428 55 39 ASN HB2 H 3.244 0.020 2 429 55 39 ASN HB3 H 2.805 0.020 2 430 55 39 ASN HD21 H 7.462 0.020 2 431 55 39 ASN HD22 H 6.822 0.020 2 432 56 40 LEU H H 8.503 0.020 1 433 56 40 LEU HA H 4.871 0.020 1 434 56 40 LEU HG H 1.530 0.020 1 435 56 40 LEU C C 176.529 0.400 1 436 56 40 LEU CA C 52.846 0.400 1 437 56 40 LEU CB C 47.969 0.400 1 438 56 40 LEU CD1 C 23.927 0.400 2 439 56 40 LEU CD2 C 27.892 0.400 2 440 56 40 LEU N N 119.283 0.400 1 441 56 40 LEU HB2 H 1.717 0.020 2 442 56 40 LEU HB3 H 1.308 0.020 2 443 56 40 LEU HD1 H 0.843 0.020 2 444 56 40 LEU HD2 H 0.700 0.020 2 445 57 41 THR H H 8.715 0.020 1 446 57 41 THR HA H 4.651 0.020 1 447 57 41 THR HB H 4.770 0.020 1 448 57 41 THR HG2 H 1.284 0.020 1 449 57 41 THR C C 176.670 0.400 1 450 57 41 THR CA C 60.441 0.400 1 451 57 41 THR CB C 70.759 0.400 1 452 57 41 THR CG2 C 21.892 0.400 1 453 57 41 THR N N 109.367 0.400 1 454 58 42 GLU H H 9.204 0.020 1 455 58 42 GLU HA H 3.655 0.020 1 456 58 42 GLU C C 178.601 0.400 1 457 58 42 GLU CA C 61.173 0.400 1 458 58 42 GLU CB C 29.470 0.400 1 459 58 42 GLU CG C 37.884 0.400 1 460 58 42 GLU N N 121.238 0.400 1 461 58 42 GLU HB2 H 1.948 0.020 2 462 58 42 GLU HB3 H 1.948 0.020 2 463 58 42 GLU HG2 H 2.051 0.020 2 464 58 42 GLU HG3 H 2.318 0.020 2 465 59 43 ARG H H 8.288 0.020 1 466 59 43 ARG HA H 3.985 0.020 1 467 59 43 ARG C C 177.948 0.400 1 468 59 43 ARG CA C 59.503 0.400 1 469 59 43 ARG N N 119.442 0.400 1 470 59 43 ARG HB2 H 1.783 0.020 2 471 59 43 ARG HB3 H 1.783 0.020 2 472 59 43 ARG HG2 H 1.680 0.020 2 473 59 43 ARG HG3 H 1.680 0.020 2 474 60 44 GLN H H 8.039 0.020 1 475 60 44 GLN HA H 4.090 0.020 1 476 60 44 GLN C C 180.699 0.400 1 477 60 44 GLN CA C 59.354 0.400 1 478 60 44 GLN CB C 29.692 0.400 1 479 60 44 GLN N N 117.693 0.400 1 480 60 44 GLN NE2 N 111.515 0.400 1 481 60 44 GLN HB2 H 2.011 0.020 2 482 60 44 GLN HB3 H 2.011 0.020 2 483 60 44 GLN HG2 H 2.576 0.020 2 484 60 44 GLN HG3 H 2.433 0.020 2 485 60 44 GLN HE21 H 7.427 0.020 2 486 60 44 GLN HE22 H 6.826 0.020 2 487 61 45 VAL H H 8.004 0.020 1 488 61 45 VAL HA H 3.753 0.020 1 489 61 45 VAL HB H 2.198 0.020 1 490 61 45 VAL C C 176.654 0.400 1 491 61 45 VAL CA C 67.815 0.400 1 492 61 45 VAL CB C 32.174 0.400 1 493 61 45 VAL CG1 C 23.999 0.400 2 494 61 45 VAL N N 121.529 0.400 1 495 61 45 VAL HG1 H 0.983 0.020 2 496 61 45 VAL HG2 H 0.983 0.020 2 497 62 46 LYS H H 8.557 0.020 1 498 62 46 LYS HA H 4.239 0.020 1 499 62 46 LYS C C 179.990 0.400 1 500 62 46 LYS CA C 60.301 0.400 1 501 62 46 LYS CB C 33.369 0.400 1 502 62 46 LYS CE C 43.080 0.400 1 503 62 46 LYS N N 121.368 0.400 1 504 62 46 LYS HB2 H 2.189 0.020 2 505 62 46 LYS HB3 H 1.905 0.020 2 506 62 46 LYS HE2 H 3.415 0.020 2 507 62 46 LYS HE3 H 3.128 0.020 2 508 63 47 ILE H H 8.798 0.020 1 509 63 47 ILE HA H 3.885 0.020 1 510 63 47 ILE HB H 1.975 0.020 1 511 63 47 ILE HG2 H 1.039 0.020 1 512 63 47 ILE HD1 H 0.869 0.020 1 513 63 47 ILE C C 177.645 0.400 1 514 63 47 ILE CA C 64.493 0.400 1 515 63 47 ILE CB C 38.276 0.400 1 516 63 47 ILE CG1 C 29.311 0.400 1 517 63 47 ILE CG2 C 17.610 0.400 1 518 63 47 ILE CD1 C 13.325 0.400 1 519 63 47 ILE N N 119.417 0.400 1 520 63 47 ILE HG12 H 1.351 0.020 2 521 63 47 ILE HG13 H 1.735 0.020 2 522 64 48 TRP H H 8.088 0.020 1 523 64 48 TRP HA H 3.923 0.020 1 524 64 48 TRP HD1 H 5.905 0.020 1 525 64 48 TRP HE1 H 9.909 0.020 1 526 64 48 TRP HZ2 H 7.197 0.020 1 527 64 48 TRP HZ3 H 6.574 0.020 1 528 64 48 TRP C C 179.993 0.400 1 529 64 48 TRP CA C 63.329 0.400 1 530 64 48 TRP CB C 29.266 0.400 1 531 64 48 TRP CD1 C 127.025 0.400 1 532 64 48 TRP CZ2 C 114.569 0.400 1 533 64 48 TRP CZ3 C 123.814 0.400 1 534 64 48 TRP N N 122.491 0.400 1 535 64 48 TRP NE1 N 128.878 0.400 1 536 64 48 TRP HB2 H 3.274 0.020 2 537 64 48 TRP HB3 H 3.512 0.020 2 538 65 49 PHE H H 8.885 0.020 1 539 65 49 PHE HA H 3.887 0.020 1 540 65 49 PHE HD1 H 7.807 0.020 3 541 65 49 PHE HZ H 7.218 0.020 1 542 65 49 PHE C C 177.866 0.400 1 543 65 49 PHE CA C 63.533 0.400 1 544 65 49 PHE N N 119.536 0.400 1 545 65 49 PHE HB2 H 3.599 0.020 2 546 65 49 PHE HB3 H 3.290 0.020 2 547 66 50 GLN H H 8.259 0.020 1 548 66 50 GLN HA H 4.029 0.020 1 549 66 50 GLN C C 178.939 0.400 1 550 66 50 GLN CA C 59.610 0.400 1 551 66 50 GLN CB C 28.647 0.400 1 552 66 50 GLN CG C 34.025 0.400 1 553 66 50 GLN N N 118.849 0.400 1 554 66 50 GLN NE2 N 111.332 0.400 1 555 66 50 GLN HB2 H 2.308 0.020 2 556 66 50 GLN HB3 H 2.156 0.020 2 557 66 50 GLN HG2 H 2.556 0.020 2 558 66 50 GLN HG3 H 2.453 0.020 2 559 66 50 GLN HE21 H 7.584 0.020 2 560 66 50 GLN HE22 H 6.959 0.020 2 561 67 51 ASN H H 8.355 0.020 1 562 67 51 ASN HA H 4.284 0.020 1 563 67 51 ASN C C 177.308 0.400 1 564 67 51 ASN CA C 55.951 0.400 1 565 67 51 ASN CB C 38.238 0.400 1 566 67 51 ASN N N 118.622 0.400 1 567 67 51 ASN ND2 N 112.749 0.400 1 568 67 51 ASN HB2 H 2.612 0.020 2 569 67 51 ASN HB3 H 2.401 0.020 2 570 67 51 ASN HD21 H 7.369 0.020 2 571 67 51 ASN HD22 H 6.928 0.020 2 572 68 52 ARG H H 8.192 0.020 1 573 68 52 ARG HA H 3.414 0.020 1 574 68 52 ARG C C 179.398 0.400 1 575 68 52 ARG CA C 56.610 0.400 1 576 68 52 ARG CB C 28.369 0.400 1 577 68 52 ARG N N 123.101 0.400 1 578 68 52 ARG HB2 H 0.792 0.020 2 579 68 52 ARG HB3 H -0.219 0.020 2 580 69 53 ARG H H 8.059 0.020 1 581 69 53 ARG HA H 4.084 0.020 1 582 69 53 ARG C C 179.088 0.400 1 583 69 53 ARG CA C 60.200 0.400 1 584 69 53 ARG N N 118.798 0.400 1 585 69 53 ARG HB2 H 1.854 0.020 2 586 69 53 ARG HB3 H 1.854 0.020 2 587 69 53 ARG HG2 H 1.558 0.020 2 588 69 53 ARG HG3 H 1.558 0.020 2 589 70 54 MET H H 7.661 0.020 1 590 70 54 MET HA H 4.233 0.020 1 591 70 54 MET C C 178.274 0.400 1 592 70 54 MET CA C 58.148 0.400 1 593 70 54 MET CG C 32.120 0.400 1 594 70 54 MET N N 118.895 0.400 1 595 70 54 MET HB2 H 2.171 0.020 2 596 70 54 MET HB3 H 2.171 0.020 2 597 70 54 MET HG2 H 2.733 0.020 2 598 70 54 MET HG3 H 2.615 0.020 2 599 71 55 LYS H H 7.668 0.020 1 600 71 55 LYS HA H 3.986 0.020 1 601 71 55 LYS C C 177.884 0.400 1 602 71 55 LYS CA C 58.368 0.400 1 603 71 55 LYS CB C 32.609 0.400 1 604 71 55 LYS CG C 25.130 0.400 1 605 71 55 LYS CD C 29.381 0.400 1 606 71 55 LYS CE C 41.833 0.400 1 607 71 55 LYS N N 119.455 0.400 1 608 71 55 LYS HB2 H 1.737 0.020 2 609 71 55 LYS HB3 H 1.737 0.020 2 610 71 55 LYS HG2 H 1.278 0.020 2 611 71 55 LYS HG3 H 1.278 0.020 2 612 71 55 LYS HD2 H 1.437 0.020 2 613 71 55 LYS HD3 H 1.437 0.020 2 614 71 55 LYS HE2 H 2.767 0.020 2 615 71 55 LYS HE3 H 2.767 0.020 2 616 72 56 MET H H 7.582 0.020 1 617 72 56 MET HA H 4.237 0.020 1 618 72 56 MET HE H 2.215 0.020 1 619 72 56 MET C C 177.247 0.400 1 620 72 56 MET CA C 57.626 0.400 1 621 72 56 MET CB C 33.054 0.400 1 622 72 56 MET CE C 17.543 0.400 1 623 72 56 MET N N 118.083 0.400 1 624 73 57 LYS H H 7.923 0.020 1 625 73 57 LYS HA H 4.173 0.020 1 626 73 57 LYS C C 177.706 0.400 1 627 73 57 LYS CA C 57.960 0.400 1 628 73 57 LYS CB C 32.777 0.400 1 629 73 57 LYS CG C 25.358 0.400 1 630 73 57 LYS N N 119.884 0.400 1 631 73 57 LYS HB2 H 1.902 0.020 2 632 73 57 LYS HB3 H 1.902 0.020 2 633 73 57 LYS HG2 H 1.586 0.020 2 634 73 57 LYS HG3 H 1.482 0.020 2 635 73 57 LYS HD2 H 1.723 0.020 2 636 73 57 LYS HD3 H 1.723 0.020 2 637 73 57 LYS HE2 H 2.993 0.020 2 638 73 57 LYS HE3 H 2.993 0.020 2 639 74 58 LYS H H 8.005 0.020 1 640 74 58 LYS HA H 4.205 0.020 1 641 74 58 LYS C C 177.417 0.400 1 642 74 58 LYS CA C 57.556 0.400 1 643 74 58 LYS CB C 32.786 0.400 1 644 74 58 LYS CG C 25.072 0.400 1 645 74 58 LYS CD C 29.276 0.400 1 646 74 58 LYS CE C 41.831 0.400 1 647 74 58 LYS N N 120.321 0.400 1 648 74 58 LYS HB2 H 1.875 0.020 2 649 74 58 LYS HB3 H 1.875 0.020 2 650 74 58 LYS HG2 H 1.496 0.020 2 651 74 58 LYS HG3 H 1.427 0.020 2 652 74 58 LYS HD2 H 1.661 0.020 2 653 74 58 LYS HD3 H 1.661 0.020 2 654 74 58 LYS HE2 H 2.965 0.020 2 655 74 58 LYS HE3 H 2.965 0.020 2 656 75 59 MET H H 8.147 0.020 1 657 75 59 MET HA H 4.369 0.020 1 658 75 59 MET C C 176.649 0.400 1 659 75 59 MET CA C 56.382 0.400 1 660 75 59 MET CB C 32.949 0.400 1 661 75 59 MET CG C 32.145 0.400 1 662 75 59 MET N N 119.658 0.400 1 663 75 59 MET HB2 H 2.065 0.020 2 664 75 59 MET HB3 H 2.136 0.020 2 665 75 59 MET HG2 H 2.659 0.020 2 666 75 59 MET HG3 H 2.554 0.020 2 667 76 60 ASN H H 8.269 0.020 1 668 76 60 ASN HA H 4.680 0.020 1 669 76 60 ASN C C 175.492 0.400 1 670 76 60 ASN CA C 53.796 0.400 1 671 76 60 ASN CB C 38.841 0.400 1 672 76 60 ASN N N 119.239 0.400 1 673 76 60 ASN ND2 N 112.631 0.400 1 674 76 60 ASN HB2 H 2.867 0.020 2 675 76 60 ASN HB3 H 2.816 0.020 2 676 76 60 ASN HD21 H 7.644 0.020 2 677 76 60 ASN HD22 H 6.953 0.020 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 171 1 ASN H H 8.531 0.020 1 2 171 1 ASN HA H 4.665 0.020 1 3 171 1 ASN C C 175.040 0.400 1 4 171 1 ASN CA C 53.439 0.400 1 5 171 1 ASN CB C 38.668 0.400 1 6 171 1 ASN N N 119.697 0.400 1 7 171 1 ASN ND2 N 113.137 0.400 1 8 171 1 ASN HB2 H 2.847 0.020 2 9 171 1 ASN HB3 H 2.763 0.020 2 10 171 1 ASN HD21 H 7.627 0.020 2 11 171 1 ASN HD22 H 6.941 0.020 2 12 172 2 GLN H H 8.345 0.020 1 13 172 2 GLN HA H 4.279 0.020 1 14 172 2 GLN C C 175.710 0.400 1 15 172 2 GLN CA C 56.006 0.400 1 16 172 2 GLN CB C 29.464 0.400 1 17 172 2 GLN N N 120.495 0.400 1 18 172 2 GLN NE2 N 112.446 0.400 1 19 172 2 GLN HB2 H 2.046 0.020 2 20 172 2 GLN HB3 H 1.923 0.020 2 21 172 2 GLN HG2 H 2.271 0.020 2 22 172 2 GLN HG3 H 2.271 0.020 2 23 172 2 GLN HE21 H 7.516 0.020 2 24 172 2 GLN HE22 H 6.850 0.020 2 25 173 3 GLU H H 8.393 0.020 1 26 173 3 GLU HA H 4.198 0.020 1 27 173 3 GLU C C 176.096 0.400 1 28 173 3 GLU CA C 56.677 0.400 1 29 173 3 GLU CB C 30.197 0.400 1 30 173 3 GLU N N 121.647 0.400 1 31 173 3 GLU HB2 H 1.907 0.020 2 32 173 3 GLU HB3 H 1.836 0.020 2 33 173 3 GLU HG2 H 2.157 0.020 2 34 173 3 GLU HG3 H 2.056 0.020 2 35 174 4 PHE H H 8.140 0.020 1 36 174 4 PHE HA H 4.658 0.020 1 37 174 4 PHE HD1 H 7.225 0.020 3 38 174 4 PHE HD2 H 7.225 0.020 3 39 174 4 PHE C C 175.311 0.400 1 40 174 4 PHE CA C 57.282 0.400 1 41 174 4 PHE CB C 39.814 0.400 1 42 174 4 PHE N N 119.996 0.400 1 43 174 4 PHE HB2 H 3.170 0.020 2 44 174 4 PHE HB3 H 2.969 0.020 2 45 175 5 ASP H H 8.365 0.020 1 46 175 5 ASP HA H 4.630 0.020 1 47 175 5 ASP C C 176.065 0.400 1 48 175 5 ASP CA C 54.227 0.400 1 49 175 5 ASP CB C 41.331 0.400 1 50 175 5 ASP N N 122.057 0.400 1 51 175 5 ASP HB2 H 2.696 0.020 2 52 175 5 ASP HB3 H 2.603 0.020 2 53 176 6 SER H H 8.238 0.020 1 54 176 6 SER HA H 4.414 0.020 1 55 176 6 SER C C 174.606 0.400 1 56 176 6 SER CA C 58.381 0.400 1 57 176 6 SER CB C 63.972 0.400 1 58 176 6 SER N N 116.413 0.400 1 59 176 6 SER HB2 H 3.913 0.020 2 60 176 6 SER HB3 H 3.829 0.020 2 61 177 7 GLU H H 8.521 0.020 1 62 177 7 GLU HA H 4.277 0.020 1 63 177 7 GLU C C 176.370 0.400 1 64 177 7 GLU CA C 56.608 0.400 1 65 177 7 GLU CB C 30.345 0.400 1 66 177 7 GLU CG C 33.769 0.400 1 67 177 7 GLU N N 122.606 0.400 1 68 177 7 GLU HB2 H 2.056 0.020 2 69 177 7 GLU HB3 H 1.930 0.020 2 70 177 7 GLU HG2 H 2.281 0.020 2 71 177 7 GLU HG3 H 2.281 0.020 2 72 178 8 GLU H H 8.428 0.020 1 73 178 8 GLU HA H 4.305 0.020 1 74 178 8 GLU C C 176.491 0.400 1 75 178 8 GLU CA C 56.489 0.400 1 76 178 8 GLU CB C 30.611 0.400 1 77 178 8 GLU N N 122.174 0.400 1 78 178 8 GLU HB2 H 2.075 0.020 2 79 178 8 GLU HB3 H 1.934 0.020 2 80 178 8 GLU HG2 H 2.261 0.020 2 81 178 8 GLU HG3 H 2.261 0.020 2 82 179 9 GLU H H 8.321 0.020 1 83 179 9 GLU HA H 4.339 0.020 1 84 179 9 GLU C C 176.478 0.400 1 85 179 9 GLU CA C 56.545 0.400 1 86 179 9 GLU CB C 30.577 0.400 1 87 179 9 GLU N N 121.365 0.400 1 88 180 10 THR H H 8.305 0.020 1 89 180 10 THR HA H 4.395 0.020 1 90 180 10 THR HB H 4.171 0.020 1 91 180 10 THR HG2 H 1.181 0.020 1 92 180 10 THR C C 174.365 0.400 1 93 180 10 THR CA C 61.704 0.400 1 94 180 10 THR CB C 69.938 0.400 1 95 180 10 THR CG2 C 21.617 0.400 1 96 180 10 THR N N 116.377 0.400 1 97 181 11 VAL H H 8.291 0.020 1 98 181 11 VAL HA H 4.145 0.020 1 99 181 11 VAL HB H 2.067 0.020 1 100 181 11 VAL C C 176.112 0.400 1 101 181 11 VAL CA C 62.223 0.400 1 102 181 11 VAL CB C 32.948 0.400 1 103 181 11 VAL CG1 C 20.929 0.400 2 104 181 11 VAL N N 122.870 0.400 1 105 181 11 VAL HG1 H 0.922 0.020 2 106 181 11 VAL HG2 H 0.922 0.020 2 107 182 12 GLU H H 8.540 0.020 1 108 182 12 GLU HA H 4.273 0.020 1 109 182 12 GLU C C 176.192 0.400 1 110 182 12 GLU CA C 56.513 0.400 1 111 182 12 GLU CB C 30.552 0.400 1 112 182 12 GLU N N 124.767 0.400 1 113 182 12 GLU HB2 H 2.035 0.020 2 114 182 12 GLU HB3 H 1.915 0.020 2 115 182 12 GLU HG2 H 2.247 0.020 2 116 182 12 GLU HG3 H 2.247 0.020 2 117 183 13 ASP H H 8.362 0.020 1 118 183 13 ASP HA H 4.594 0.020 1 119 183 13 ASP C C 176.288 0.400 1 120 183 13 ASP CA C 54.531 0.400 1 121 183 13 ASP CB C 41.300 0.400 1 122 183 13 ASP N N 121.808 0.400 1 123 183 13 ASP HB2 H 2.686 0.020 2 124 183 13 ASP HB3 H 2.623 0.020 2 125 184 14 SER H H 8.224 0.020 1 126 184 14 SER HA H 4.406 0.020 1 127 184 14 SER C C 174.371 0.400 1 128 184 14 SER CA C 58.410 0.400 1 129 184 14 SER CB C 63.816 0.400 1 130 184 14 SER N N 115.830 0.400 1 131 184 14 SER HB2 H 3.853 0.020 2 132 184 14 SER HB3 H 3.853 0.020 2 133 185 15 LEU H H 8.242 0.020 1 134 185 15 LEU HA H 4.391 0.020 1 135 185 15 LEU HG H 1.603 0.020 1 136 185 15 LEU C C 177.209 0.400 1 137 185 15 LEU CA C 55.185 0.400 1 138 185 15 LEU CB C 42.209 0.400 1 139 185 15 LEU CG C 27.004 0.400 1 140 185 15 LEU CD1 C 25.011 0.400 2 141 185 15 LEU CD2 C 23.565 0.400 2 142 185 15 LEU N N 123.717 0.400 1 143 185 15 LEU HB2 H 1.670 0.020 2 144 185 15 LEU HB3 H 1.595 0.020 2 145 185 15 LEU HD1 H 0.906 0.020 2 146 185 15 LEU HD2 H 0.840 0.020 2 147 186 16 VAL H H 8.033 0.020 1 148 186 16 VAL HA H 4.097 0.020 1 149 186 16 VAL HB H 2.050 0.020 1 150 186 16 VAL C C 176.104 0.400 1 151 186 16 VAL CA C 62.305 0.400 1 152 186 16 VAL CB C 32.903 0.400 1 153 186 16 VAL CG1 C 21.234 0.400 2 154 186 16 VAL N N 120.824 0.400 1 155 186 16 VAL HG1 H 0.916 0.020 2 156 186 16 VAL HG2 H 0.916 0.020 2 157 187 17 GLU H H 8.490 0.020 1 158 187 17 GLU HA H 4.284 0.020 1 159 187 17 GLU C C 176.061 0.400 1 160 187 17 GLU CA C 56.419 0.400 1 161 187 17 GLU CB C 30.625 0.400 1 162 187 17 GLU N N 124.701 0.400 1 163 187 17 GLU HB2 H 2.032 0.020 2 164 187 17 GLU HB3 H 1.911 0.020 2 165 187 17 GLU HG2 H 2.230 0.020 2 166 187 17 GLU HG3 H 2.230 0.020 2 167 188 18 ASP H H 8.339 0.020 1 168 188 18 ASP HA H 4.563 0.020 1 169 188 18 ASP C C 176.128 0.400 1 170 188 18 ASP CA C 54.328 0.400 1 171 188 18 ASP CB C 41.293 0.400 1 172 188 18 ASP N N 121.736 0.400 1 173 188 18 ASP HB2 H 2.620 0.020 2 174 188 18 ASP HB3 H 2.620 0.020 2 175 189 19 SER H H 8.160 0.020 1 176 189 19 SER HA H 4.372 0.020 1 177 189 19 SER C C 174.304 0.400 1 178 189 19 SER CA C 58.275 0.400 1 179 189 19 SER CB C 63.902 0.400 1 180 189 19 SER N N 115.684 0.400 1 181 189 19 SER HB2 H 3.774 0.020 2 182 189 19 SER HB3 H 3.731 0.020 2 183 190 20 GLU H H 8.303 0.020 1 184 190 20 GLU HA H 4.239 0.020 1 185 190 20 GLU C C 175.207 0.400 1 186 190 20 GLU CA C 56.484 0.400 1 187 190 20 GLU CB C 30.381 0.400 1 188 190 20 GLU CG C 36.371 0.400 1 189 190 20 GLU N N 122.546 0.400 1 190 190 20 GLU HB2 H 1.940 0.020 2 191 190 20 GLU HB3 H 1.789 0.020 2 192 190 20 GLU HG2 H 2.154 0.020 2 193 190 20 GLU HG3 H 2.064 0.020 2 stop_ save_