data_25719 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Regnase-1 Zinc finger domain ; _BMRB_accession_number 25719 _BMRB_flat_file_name bmr25719.str _Entry_type original _Submission_date 2015-07-18 _Accession_date 2015-07-27 _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 Yokogawa Mariko . . 2 Tsushima Takashi . . 3 Noda Nobuo N. . 4 Kumeta Hiroyuki . . 5 Adachi Wakana . . 6 Enokizono Yoshiaki . . 7 Yamashita Kazuo . . 8 Standley Daron M. . 9 Takeuchi Osamu . . 10 Akira Shizuo . . 11 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 "13C chemical shifts" 111 "15N chemical shifts" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25718 'Regnase-1 N-terminal domain' 25720 'Regnase-1 C-terminal domain' stop_ _Original_release_date 2016-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the regulation of enzymatic activity of Regnase-1 by domain-domain interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26927947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yokogawa Mariko . . 2 Tsushima Takashi . . 3 Noda Nobuo N. . 4 Kumeta Hiroyuki . . 5 Adachi Wakana . . 6 Enokizono Yoshiaki . . 7 Yamashita Kazuo . . 8 Standley Daron M. . 9 Takeuchi Osamu . . 10 Akira Shizuo . . 11 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22324 _Page_last 22324 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regnase-1 Zinc finger domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_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 3490.093 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; SEHRKQPCPYGKKCTYGIKC RFFHPERPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 299 SER 2 300 GLU 3 301 HIS 4 302 ARG 5 303 LYS 6 304 GLN 7 305 PRO 8 306 CYS 9 307 PRO 10 308 TYR 11 309 GLY 12 310 LYS 13 311 LYS 14 312 CYS 15 313 THR 16 314 TYR 17 315 GLY 18 316 ILE 19 317 LYS 20 318 CYS 21 319 ARG 22 320 PHE 23 321 PHE 24 322 HIS 25 323 PRO 26 324 GLU 27 325 ARG 28 326 PRO 29 327 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus 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 . pGEX6p 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 1.3 mM '[U-99% 13C; U-99% 15N]' D2O 10 '% v/v' [U-2H] DSS 5 ug 'natural abundance' HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2008 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Masashi Yokochi' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_rnmrtk _Saveframe_category software _Name rnmrtk _Version v.3 loop_ _Vendor _Address _Electronic_address 'JC Hoch and AS Sterm' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_pegasus600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_(HCA)CO(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Olivia stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D (HCA)CO(CA)NH' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' 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 1 299 1 SER HA H 4.389 0.001 . 2 299 1 SER HB2 H 3.902 0.001 . 3 299 1 SER HB3 H 3.902 0.001 . 4 299 1 SER H H 8.503 0.001 . 5 299 1 SER CA C 58.588 0.01 . 6 299 1 SER CB C 63.851 0.01 . 7 299 1 SER N N 117.382 0.03 . 8 300 2 GLU H H 8.518 0.001 . 9 300 2 GLU HA H 4.218 0.001 . 10 300 2 GLU HB2 H 1.972 0.001 . 11 300 2 GLU HB3 H 1.886 0.001 . 12 300 2 GLU HG2 H 2.199 0.001 . 13 300 2 GLU HG3 H 2.157 0.001 . 14 300 2 GLU CA C 56.679 0.01 . 15 300 2 GLU CB C 30.147 0.01 . 16 300 2 GLU CG C 36.201 0.01 . 17 300 2 GLU N N 122.933 0.03 . 18 301 3 HIS H H 8.291 0.001 . 19 301 3 HIS HA H 4.573 0.001 . 20 301 3 HIS HB2 H 3.084 0.001 . 21 301 3 HIS HB3 H 2.989 0.001 . 22 301 3 HIS HD2 H 7.120 0.001 . 23 301 3 HIS HE1 H 7.960 0.001 . 24 301 3 HIS CA C 56.343 0.01 . 25 301 3 HIS CB C 30.299 0.01 . 26 301 3 HIS CD2 C 119.960 0.01 . 27 301 3 HIS CE1 C 138.070 0.01 . 28 301 3 HIS N N 120.364 0.03 . 29 302 4 ARG H H 8.187 0.001 . 30 302 4 ARG HA H 4.229 0.001 . 31 302 4 ARG HB2 H 1.799 0.001 . 32 302 4 ARG HB3 H 1.713 0.001 . 33 302 4 ARG HG2 H 1.516 0.001 . 34 302 4 ARG HG3 H 1.516 0.001 . 35 302 4 ARG HD2 H 3.092 0.001 . 36 302 4 ARG HD3 H 3.092 0.001 . 37 302 4 ARG CA C 56.291 0.01 . 38 302 4 ARG CB C 30.558 0.01 . 39 302 4 ARG CG C 27.079 0.01 . 40 302 4 ARG CD C 43.303 0.01 . 41 302 4 ARG N N 121.120 0.03 . 42 303 5 LYS H H 8.288 0.001 . 43 303 5 LYS HA H 4.299 0.001 . 44 303 5 LYS HB2 H 1.733 0.001 . 45 303 5 LYS HB3 H 1.633 0.001 . 46 303 5 LYS HG2 H 1.366 0.001 . 47 303 5 LYS HG3 H 1.286 0.001 . 48 303 5 LYS HD2 H 1.464 0.001 . 49 303 5 LYS HD3 H 1.464 0.001 . 50 303 5 LYS HE2 H 2.812 0.001 . 51 303 5 LYS HE3 H 2.812 0.001 . 52 303 5 LYS CA C 55.926 0.01 . 53 303 5 LYS CB C 33.441 0.01 . 54 303 5 LYS CG C 25.092 0.01 . 55 303 5 LYS CD C 29.076 0.01 . 56 303 5 LYS CE C 42.039 0.01 . 57 303 5 LYS N N 121.485 0.03 . 58 304 6 GLN H H 8.469 0.001 . 59 304 6 GLN HA H 4.658 0.001 . 60 304 6 GLN HB2 H 2.237 0.001 . 61 304 6 GLN HB3 H 2.164 0.001 . 62 304 6 GLN HG2 H 2.478 0.001 . 63 304 6 GLN HG3 H 2.478 0.001 . 64 304 6 GLN HE21 H 6.889 0.001 . 65 304 6 GLN HE22 H 7.463 0.001 . 66 304 6 GLN CA C 53.526 0.01 . 67 304 6 GLN CB C 29.366 0.01 . 68 304 6 GLN CG C 33.466 0.01 . 69 304 6 GLN N N 122.683 0.03 . 70 304 6 GLN NE2 N 112.015 0.03 . 71 305 7 PRO HA H 4.627 0.001 . 72 305 7 PRO HB2 H 1.806 0.001 . 73 305 7 PRO HB3 H 2.232 0.001 . 74 305 7 PRO HG2 H 2.050 0.001 . 75 305 7 PRO HG3 H 1.993 0.001 . 76 305 7 PRO HD2 H 3.917 0.001 . 77 305 7 PRO HD3 H 3.682 0.001 . 78 305 7 PRO CA C 62.432 0.01 . 79 305 7 PRO CB C 32.132 0.01 . 80 305 7 PRO CG C 27.713 0.01 . 81 305 7 PRO CD C 50.815 0.01 . 82 306 8 CYS H H 8.035 0.001 . 83 306 8 CYS HA H 3.865 0.001 . 84 306 8 CYS HB2 H 2.322 0.001 . 85 306 8 CYS HB3 H 2.071 0.001 . 86 306 8 CYS CA C 57.591 0.01 . 87 306 8 CYS CB C 30.810 0.01 . 88 306 8 CYS N N 125.542 0.03 . 89 307 9 PRO HA H 4.167 0.001 . 90 307 9 PRO HB2 H 1.272 0.001 . 91 307 9 PRO HB3 H 1.916 0.001 . 92 307 9 PRO HG2 H 1.376 0.001 . 93 307 9 PRO HG3 H 0.899 0.001 . 94 307 9 PRO HD2 H 3.301 0.001 . 95 307 9 PRO HD3 H 2.582 0.001 . 96 307 9 PRO CA C 63.853 0.01 . 97 307 9 PRO CB C 31.835 0.01 . 98 307 9 PRO CG C 25.852 0.01 . 99 307 9 PRO CD C 50.897 0.01 . 100 308 10 TYR H H 8.455 0.001 . 101 308 10 TYR HA H 4.533 0.001 . 102 308 10 TYR HB2 H 3.071 0.001 . 103 308 10 TYR HB3 H 2.937 0.001 . 104 308 10 TYR HD1 H 7.348 0.001 . 105 308 10 TYR HD2 H 7.348 0.001 . 106 308 10 TYR HE1 H 6.967 0.001 . 107 308 10 TYR HE2 H 6.967 0.001 . 108 308 10 TYR CA C 58.044 0.01 . 109 308 10 TYR CB C 37.992 0.01 . 110 308 10 TYR CD1 C 133.472 0.01 . 111 308 10 TYR CD2 C 133.472 0.01 . 112 308 10 TYR CE1 C 118.490 0.01 . 113 308 10 TYR CE2 C 118.490 0.01 . 114 308 10 TYR N N 119.626 0.03 . 115 309 11 GLY H H 7.605 0.001 . 116 309 11 GLY HA2 H 4.001 0.001 . 117 309 11 GLY HA3 H 3.904 0.001 . 118 309 11 GLY CA C 46.994 0.01 . 119 309 11 GLY N N 108.997 0.03 . 120 310 12 LYS H H 9.043 0.001 . 121 310 12 LYS HA H 4.263 0.001 . 122 310 12 LYS HB2 H 1.964 0.001 . 123 310 12 LYS HB3 H 1.879 0.001 . 124 310 12 LYS HG2 H 1.563 0.001 . 125 310 12 LYS HG3 H 1.563 0.001 . 126 310 12 LYS HD2 H 1.743 0.001 . 127 310 12 LYS HD3 H 1.743 0.001 . 128 310 12 LYS HE2 H 3.018 0.001 . 129 310 12 LYS HE3 H 3.018 0.001 . 130 310 12 LYS CA C 58.047 0.01 . 131 310 12 LYS CB C 32.149 0.01 . 132 310 12 LYS CG C 25.178 0.01 . 133 310 12 LYS CD C 29.231 0.01 . 134 310 12 LYS CE C 42.067 0.01 . 135 310 12 LYS N N 125.235 0.03 . 136 311 13 LYS H H 7.940 0.001 . 137 311 13 LYS HA H 4.368 0.001 . 138 311 13 LYS HB2 H 2.083 0.001 . 139 311 13 LYS HB3 H 1.890 0.001 . 140 311 13 LYS HG2 H 1.566 0.001 . 141 311 13 LYS HG3 H 1.454 0.001 . 142 311 13 LYS HD2 H 1.709 0.001 . 143 311 13 LYS HD3 H 1.709 0.001 . 144 311 13 LYS HE2 H 3.018 0.001 . 145 311 13 LYS HE3 H 3.018 0.001 . 146 311 13 LYS CA C 55.435 0.01 . 147 311 13 LYS CB C 31.838 0.01 . 148 311 13 LYS CG C 25.495 0.01 . 149 311 13 LYS CD C 28.854 0.01 . 150 311 13 LYS CE C 42.067 0.01 . 151 311 13 LYS N N 116.882 0.03 . 152 312 14 CYS H H 7.433 0.001 . 153 312 14 CYS HA H 3.888 0.001 . 154 312 14 CYS HB2 H 3.622 0.001 . 155 312 14 CYS HB3 H 2.991 0.001 . 156 312 14 CYS CA C 61.911 0.01 . 157 312 14 CYS CB C 30.803 0.01 . 158 312 14 CYS N N 123.045 0.03 . 159 313 15 THR H H 8.316 0.001 . 160 313 15 THR HA H 4.405 0.001 . 161 313 15 THR HB H 4.315 0.001 . 162 313 15 THR HG2 H 1.093 0.001 . 163 313 15 THR CA C 61.848 0.01 . 164 313 15 THR CB C 69.207 0.01 . 165 313 15 THR CG2 C 21.273 0.01 . 166 313 15 THR N N 120.194 0.03 . 167 314 16 TYR H H 8.728 0.001 . 168 314 16 TYR HA H 4.400 0.001 . 169 314 16 TYR HB2 H 2.961 0.001 . 170 314 16 TYR HB3 H 2.848 0.001 . 171 314 16 TYR HD1 H 7.395 0.001 . 172 314 16 TYR HD2 H 7.395 0.001 . 173 314 16 TYR HE1 H 6.767 0.001 . 174 314 16 TYR HE2 H 6.767 0.001 . 175 314 16 TYR CA C 59.549 0.01 . 176 314 16 TYR CB C 38.638 0.01 . 177 314 16 TYR CD1 C 133.286 0.01 . 178 314 16 TYR CD2 C 133.286 0.01 . 179 314 16 TYR CE1 C 118.378 0.01 . 180 314 16 TYR CE2 C 118.378 0.01 . 181 314 16 TYR N N 122.995 0.03 . 182 315 17 GLY H H 8.264 0.001 . 183 315 17 GLY HA2 H 3.978 0.001 . 184 315 17 GLY HA3 H 3.678 0.001 . 185 315 17 GLY CA C 46.248 0.01 . 186 315 17 GLY N N 110.767 0.03 . 187 316 18 ILE H H 8.709 0.001 . 188 316 18 ILE HA H 4.150 0.001 . 189 316 18 ILE HB H 2.047 0.001 . 190 316 18 ILE HG12 H 1.389 0.001 . 191 316 18 ILE HG13 H 1.389 0.001 . 192 316 18 ILE HG2 H 1.002 0.001 . 193 316 18 ILE HD1 H 0.921 0.001 . 194 316 18 ILE CA C 62.797 0.01 . 195 316 18 ILE CB C 38.240 0.01 . 196 316 18 ILE CG1 C 27.398 0.01 . 197 316 18 ILE CG2 C 17.947 0.01 . 198 316 18 ILE CD1 C 14.090 0.01 . 199 316 18 ILE N N 123.119 0.03 . 200 317 19 LYS H H 7.749 0.001 . 201 317 19 LYS HA H 4.310 0.001 . 202 317 19 LYS HB2 H 2.040 0.001 . 203 317 19 LYS HB3 H 2.040 0.001 . 204 317 19 LYS HG2 H 1.543 0.001 . 205 317 19 LYS HG3 H 1.434 0.001 . 206 317 19 LYS HD2 H 1.747 0.001 . 207 317 19 LYS HD3 H 1.747 0.001 . 208 317 19 LYS HE2 H 3.018 0.001 . 209 317 19 LYS HE3 H 3.018 0.001 . 210 317 19 LYS CA C 55.778 0.01 . 211 317 19 LYS CB C 32.050 0.01 . 212 317 19 LYS CG C 25.283 0.01 . 213 317 19 LYS CD C 28.854 0.01 . 214 317 19 LYS CE C 42.067 0.01 . 215 317 19 LYS N N 118.582 0.03 . 216 318 20 CYS H H 7.561 0.001 . 217 318 20 CYS HA H 3.939 0.001 . 218 318 20 CYS HB2 H 3.123 0.001 . 219 318 20 CYS HB3 H 2.980 0.001 . 220 318 20 CYS CA C 61.962 0.01 . 221 318 20 CYS CB C 30.054 0.01 . 222 318 20 CYS N N 123.461 0.03 . 223 319 21 ARG H H 8.625 0.001 . 224 319 21 ARG HA H 4.298 0.001 . 225 319 21 ARG HB2 H 1.649 0.001 . 226 319 21 ARG HB3 H 1.446 0.001 . 227 319 21 ARG HG2 H 1.410 0.001 . 228 319 21 ARG HG3 H 1.121 0.001 . 229 319 21 ARG HD2 H 2.988 0.001 . 230 319 21 ARG HD3 H 2.988 0.001 . 231 319 21 ARG CA C 56.586 0.01 . 232 319 21 ARG CB C 30.015 0.01 . 233 319 21 ARG CG C 26.518 0.01 . 234 319 21 ARG CD C 43.237 0.01 . 235 319 21 ARG N N 127.758 0.03 . 236 320 22 PHE H H 9.146 0.001 . 237 320 22 PHE HA H 4.882 0.001 . 238 320 22 PHE HB2 H 3.345 0.001 . 239 320 22 PHE HB3 H 3.056 0.001 . 240 320 22 PHE HD1 H 7.556 0.001 . 241 320 22 PHE HD2 H 7.556 0.001 . 242 320 22 PHE HE1 H 7.326 0.001 . 243 320 22 PHE HE2 H 7.326 0.001 . 244 320 22 PHE HZ H 7.267 0.001 . 245 320 22 PHE CA C 57.685 0.01 . 246 320 22 PHE CB C 40.019 0.01 . 247 320 22 PHE CD1 C 132.865 0.01 . 248 320 22 PHE CD2 C 132.865 0.01 . 249 320 22 PHE CE1 C 130.950 0.01 . 250 320 22 PHE CE2 C 130.950 0.01 . 251 320 22 PHE CZ C 129.763 0.01 . 252 320 22 PHE N N 122.663 0.03 . 253 321 23 PHE H H 8.634 0.001 . 254 321 23 PHE HA H 4.712 0.001 . 255 321 23 PHE HB2 H 3.040 0.001 . 256 321 23 PHE HB3 H 2.581 0.001 . 257 321 23 PHE HD1 H 7.132 0.001 . 258 321 23 PHE HD2 H 7.132 0.001 . 259 321 23 PHE HE1 H 7.364 0.001 . 260 321 23 PHE HE2 H 7.364 0.001 . 261 321 23 PHE HZ H 7.360 0.001 . 262 321 23 PHE CA C 57.782 0.01 . 263 321 23 PHE CB C 40.304 0.01 . 264 321 23 PHE CD1 C 131.530 0.01 . 265 321 23 PHE CD2 C 131.530 0.01 . 266 321 23 PHE CE1 C 131.593 0.01 . 267 321 23 PHE CE2 C 131.593 0.01 . 268 321 23 PHE CZ C 130.134 0.01 . 269 321 23 PHE N N 118.897 0.03 . 270 322 24 HIS H H 8.353 0.001 . 271 322 24 HIS HA H 4.676 0.001 . 272 322 24 HIS HB2 H 2.917 0.001 . 273 322 24 HIS HB3 H 2.817 0.001 . 274 322 24 HIS HD2 H 7.000 0.001 . 275 322 24 HIS HE1 H 8.145 0.001 . 276 322 24 HIS CA C 53.685 0.01 . 277 322 24 HIS CB C 30.210 0.01 . 278 322 24 HIS CD2 C 126.476 0.01 . 279 322 24 HIS CE1 C 140.073 0.01 . 280 322 24 HIS N N 128.020 0.03 . 281 323 25 PRO HA H 4.053 0.001 . 282 323 25 PRO HB2 H 1.932 0.001 . 283 323 25 PRO HB3 H 2.311 0.001 . 284 323 25 PRO HG2 H 1.998 0.001 . 285 323 25 PRO HG3 H 1.922 0.001 . 286 323 25 PRO HD2 H 3.730 0.001 . 287 323 25 PRO HD3 H 3.112 0.001 . 288 323 25 PRO CA C 63.365 0.01 . 289 323 25 PRO CB C 31.931 0.01 . 290 323 25 PRO CG C 26.852 0.01 . 291 323 25 PRO CD C 50.740 0.01 . 292 324 26 GLU H H 9.277 0.001 . 293 324 26 GLU HA H 4.262 0.001 . 294 324 26 GLU HB2 H 2.028 0.001 . 295 324 26 GLU HB3 H 2.028 0.001 . 296 324 26 GLU HG2 H 2.375 0.001 . 297 324 26 GLU HG3 H 2.202 0.001 . 298 324 26 GLU CA C 56.571 0.01 . 299 324 26 GLU CB C 29.255 0.01 . 300 324 26 GLU CG C 35.997 0.01 . 301 324 26 GLU N N 119.489 0.03 . 302 325 27 ARG H H 7.958 0.001 . 303 325 27 ARG HA H 4.675 0.001 . 304 325 27 ARG HB2 H 1.857 0.001 . 305 325 27 ARG HB3 H 1.749 0.001 . 306 325 27 ARG HG2 H 1.695 0.001 . 307 325 27 ARG HG3 H 1.641 0.001 . 308 325 27 ARG HD2 H 3.220 0.001 . 309 325 27 ARG HD3 H 3.220 0.001 . 310 325 27 ARG CA C 53.943 0.01 . 311 325 27 ARG CB C 30.458 0.01 . 312 325 27 ARG CG C 26.726 0.01 . 313 325 27 ARG CD C 43.524 0.01 . 314 325 27 ARG N N 123.290 0.03 . 315 326 28 PRO HA H 4.493 0.001 . 316 326 28 PRO HB2 H 1.917 0.001 . 317 326 28 PRO HB3 H 2.330 0.001 . 318 326 28 PRO HG2 H 2.017 0.001 . 319 326 28 PRO HG3 H 2.017 0.001 . 320 326 28 PRO HD2 H 3.812 0.001 . 321 326 28 PRO HD3 H 3.642 0.001 . 322 326 28 PRO CA C 63.231 0.01 . 323 326 28 PRO CB C 32.195 0.01 . 324 326 28 PRO CG C 27.438 0.01 . 325 326 28 PRO CD C 50.666 0.01 . 326 327 29 SER H H 8.560 0.001 . 327 327 29 SER HA H 4.454 0.001 . 328 327 29 SER HB2 H 3.921 0.001 . 329 327 29 SER HB3 H 3.921 0.001 . 330 327 29 SER CA C 58.346 0.01 . 331 327 29 SER CB C 64.056 0.01 . 332 327 29 SER N N 117.096 0.03 . stop_ save_