data_25718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Regnase-1 N-terminal domain ; _BMRB_accession_number 25718 _BMRB_flat_file_name bmr25718.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" 278 "13C chemical shifts" 214 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25719 'Regnase-1 Zinc finger 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 N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $Reg1_NTD 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_Reg1_NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Reg1_NTD _Molecular_mass 5422.245 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GPHMTSELQMKVDFFRKLGY SSSEIHSVLQKLGVQADTNT VLGELVKHG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 GLY 2 42 PRO 3 43 HIS 4 44 MET 5 45 THR 6 46 SER 7 47 GLU 8 48 LEU 9 49 GLN 10 50 MET 11 51 LYS 12 52 VAL 13 53 ASP 14 54 PHE 15 55 PHE 16 56 ARG 17 57 LYS 18 58 LEU 19 59 GLY 20 60 TYR 21 61 SER 22 62 SER 23 63 SER 24 64 GLU 25 65 ILE 26 66 HIS 27 67 SER 28 68 VAL 29 69 LEU 30 70 GLN 31 71 LYS 32 72 LEU 33 73 GLY 34 74 VAL 35 75 GLN 36 76 ALA 37 77 ASP 38 78 THR 39 79 ASN 40 80 THR 41 81 VAL 42 82 LEU 43 83 GLY 44 84 GLU 45 85 LEU 46 86 VAL 47 87 LYS 48 88 HIS 49 89 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Reg1_NTD 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 $Reg1_NTD '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 $Reg1_NTD 1.1 mM '[U-99% 13C; U-99% 15N]' DSS 5 ug 'natural abundance' D2O 10 '% v/v' [U-2H] 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_migi800 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 800 _Details . save_ save_pegasus600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ save_libra600 _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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _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 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' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D HNCO' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '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 _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 43 3 HIS HA H 4.637 0.001 . 2 43 3 HIS HB2 H 3.131 0.001 . 3 43 3 HIS HB3 H 3.131 0.001 . 4 43 3 HIS C C 175.296 0.01 . 5 43 3 HIS CA C 56.308 0.01 . 6 43 3 HIS CB C 30.643 0.01 . 7 44 4 MET H H 8.372 0.001 . 8 44 4 MET HA H 4.584 0.001 . 9 44 4 MET HB2 H 2.055 0.001 . 10 44 4 MET HB3 H 2.055 0.001 . 11 44 4 MET HG2 H 2.571 0.001 . 12 44 4 MET HG3 H 2.571 0.001 . 13 44 4 MET C C 176.153 0.01 . 14 44 4 MET CA C 55.469 0.01 . 15 44 4 MET CB C 33.180 0.01 . 16 44 4 MET CG C 31.937 0.01 . 17 44 4 MET N N 122.574 0.03 . 18 45 5 THR H H 8.023 0.001 . 19 45 5 THR HA H 4.401 0.001 . 20 45 5 THR HB H 4.414 0.001 . 21 45 5 THR HG2 H 1.301 0.001 . 22 45 5 THR C C 174.919 0.01 . 23 45 5 THR CA C 61.834 0.01 . 24 45 5 THR CB C 70.096 0.01 . 25 45 5 THR CG2 C 21.910 0.01 . 26 45 5 THR N N 115.263 0.03 . 27 46 6 SER H H 8.650 0.001 . 28 46 6 SER HA H 4.384 0.001 . 29 46 6 SER HB2 H 4.090 0.001 . 30 46 6 SER HB3 H 3.986 0.001 . 31 46 6 SER C C 175.677 0.01 . 32 46 6 SER CA C 59.792 0.01 . 33 46 6 SER CB C 63.585 0.01 . 34 46 6 SER N N 118.274 0.03 . 35 47 7 GLU H H 8.679 0.001 . 36 47 7 GLU HA H 4.084 0.001 . 37 47 7 GLU HB2 H 2.043 0.001 . 38 47 7 GLU HB3 H 1.962 0.001 . 39 47 7 GLU HG2 H 2.300 0.001 . 40 47 7 GLU HG3 H 2.300 0.001 . 41 47 7 GLU C C 178.669 0.01 . 42 47 7 GLU CA C 59.579 0.01 . 43 47 7 GLU CB C 29.625 0.01 . 44 47 7 GLU CG C 36.597 0.01 . 45 47 7 GLU N N 122.421 0.03 . 46 48 8 LEU H H 8.044 0.001 . 47 48 8 LEU HA H 4.096 0.001 . 48 48 8 LEU HB2 H 1.821 0.001 . 49 48 8 LEU HB3 H 1.683 0.001 . 50 48 8 LEU HG H 1.612 0.001 . 51 48 8 LEU HD1 H 0.977 0.001 . 52 48 8 LEU HD2 H 0.965 0.001 . 53 48 8 LEU C C 178.047 0.01 . 54 48 8 LEU CA C 58.015 0.01 . 55 48 8 LEU CB C 41.619 0.01 . 56 48 8 LEU CG C 27.349 0.01 . 57 48 8 LEU CD1 C 25.654 0.01 . 58 48 8 LEU CD2 C 24.090 0.01 . 59 48 8 LEU N N 120.752 0.03 . 60 49 9 GLN H H 8.210 0.001 . 61 49 9 GLN HA H 3.883 0.001 . 62 49 9 GLN HB2 H 2.153 0.001 . 63 49 9 GLN HB3 H 2.153 0.001 . 64 49 9 GLN HG2 H 2.431 0.001 . 65 49 9 GLN HG3 H 2.431 0.001 . 66 49 9 GLN HE21 H 7.758 0.001 . 67 49 9 GLN HE22 H 6.835 0.001 . 68 49 9 GLN C C 178.154 0.01 . 69 49 9 GLN CA C 58.823 0.01 . 70 49 9 GLN CB C 28.455 0.01 . 71 49 9 GLN CG C 33.723 0.01 . 72 49 9 GLN CD C 180.174 0.01 . 73 49 9 GLN N N 118.553 0.03 . 74 49 9 GLN NE2 N 113.963 0.03 . 75 50 10 MET H H 8.105 0.001 . 76 50 10 MET HA H 4.249 0.001 . 77 50 10 MET HB2 H 2.216 0.001 . 78 50 10 MET HB3 H 2.124 0.001 . 79 50 10 MET HG2 H 2.773 0.001 . 80 50 10 MET HG3 H 2.620 0.001 . 81 50 10 MET HE H 2.059 0.001 . 82 50 10 MET C C 179.134 0.01 . 83 50 10 MET CA C 58.865 0.01 . 84 50 10 MET CB C 32.662 0.01 . 85 50 10 MET CG C 32.224 0.01 . 86 50 10 MET CE C 16.965 0.01 . 87 50 10 MET N N 117.143 0.03 . 88 51 11 LYS H H 7.810 0.001 . 89 51 11 LYS HA H 4.154 0.001 . 90 51 11 LYS HB2 H 2.128 0.001 . 91 51 11 LYS HB3 H 1.984 0.001 . 92 51 11 LYS HG2 H 1.741 0.001 . 93 51 11 LYS HG3 H 1.546 0.001 . 94 51 11 LYS HD2 H 1.746 0.001 . 95 51 11 LYS HD3 H 1.746 0.001 . 96 51 11 LYS HE2 H 2.967 0.001 . 97 51 11 LYS HE3 H 2.967 0.001 . 98 51 11 LYS C C 178.044 0.01 . 99 51 11 LYS CA C 59.337 0.01 . 100 51 11 LYS CB C 32.872 0.01 . 101 51 11 LYS CG C 25.662 0.01 . 102 51 11 LYS CD C 29.677 0.01 . 103 51 11 LYS CE C 42.215 0.01 . 104 51 11 LYS N N 121.231 0.03 . 105 52 12 VAL H H 8.524 0.001 . 106 52 12 VAL HA H 3.711 0.001 . 107 52 12 VAL HB H 2.232 0.001 . 108 52 12 VAL HG1 H 0.864 0.001 . 109 52 12 VAL HG2 H 0.994 0.001 . 110 52 12 VAL C C 178.245 0.01 . 111 52 12 VAL CA C 67.398 0.01 . 112 52 12 VAL CB C 31.583 0.01 . 113 52 12 VAL CG1 C 22.638 0.01 . 114 52 12 VAL CG2 C 21.238 0.01 . 115 52 12 VAL N N 119.406 0.03 . 116 53 13 ASP H H 8.542 0.001 . 117 53 13 ASP HA H 4.385 0.001 . 118 53 13 ASP HB2 H 2.856 0.001 . 119 53 13 ASP HB3 H 2.669 0.001 . 120 53 13 ASP C C 178.213 0.01 . 121 53 13 ASP CA C 57.792 0.01 . 122 53 13 ASP CB C 40.634 0.01 . 123 53 13 ASP N N 118.954 0.03 . 124 54 14 PHE H H 7.812 0.001 . 125 54 14 PHE HA H 4.076 0.001 . 126 54 14 PHE HB2 H 3.115 0.001 . 127 54 14 PHE HB3 H 3.115 0.001 . 128 54 14 PHE HD1 H 6.337 0.001 . 129 54 14 PHE HD2 H 6.337 0.001 . 130 54 14 PHE HE1 H 6.995 0.001 . 131 54 14 PHE HE2 H 6.995 0.001 . 132 54 14 PHE HZ H 7.171 0.001 . 133 54 14 PHE C C 177.303 0.01 . 134 54 14 PHE CA C 61.491 0.01 . 135 54 14 PHE CB C 38.906 0.01 . 136 54 14 PHE CD1 C 131.454 0.01 . 137 54 14 PHE CD2 C 131.454 0.01 . 138 54 14 PHE CE1 C 131.578 0.01 . 139 54 14 PHE CE2 C 131.578 0.01 . 140 54 14 PHE CZ C 129.776 0.01 . 141 54 14 PHE N N 120.446 0.03 . 142 55 15 PHE H H 7.871 0.001 . 143 55 15 PHE HA H 4.260 0.001 . 144 55 15 PHE HB2 H 3.015 0.001 . 145 55 15 PHE HB3 H 2.968 0.001 . 146 55 15 PHE HD1 H 7.350 0.001 . 147 55 15 PHE HD2 H 7.350 0.001 . 148 55 15 PHE HE1 H 7.259 0.001 . 149 55 15 PHE HE2 H 7.259 0.001 . 150 55 15 PHE HZ H 7.520 0.001 . 151 55 15 PHE C C 179.029 0.01 . 152 55 15 PHE CA C 62.113 0.01 . 153 55 15 PHE CB C 39.567 0.01 . 154 55 15 PHE CD1 C 132.285 0.01 . 155 55 15 PHE CD2 C 132.285 0.01 . 156 55 15 PHE CE1 C 129.857 0.01 . 157 55 15 PHE CE2 C 129.857 0.01 . 158 55 15 PHE CZ C 130.118 0.01 . 159 55 15 PHE N N 115.519 0.03 . 160 56 16 ARG H H 9.002 0.001 . 161 56 16 ARG HA H 4.631 0.001 . 162 56 16 ARG HB2 H 2.047 0.001 . 163 56 16 ARG HB3 H 1.965 0.001 . 164 56 16 ARG HG2 H 1.943 0.001 . 165 56 16 ARG HG3 H 1.699 0.001 . 166 56 16 ARG HD2 H 3.423 0.001 . 167 56 16 ARG HD3 H 3.216 0.001 . 168 56 16 ARG C C 181.515 0.01 . 169 56 16 ARG CA C 58.934 0.01 . 170 56 16 ARG CB C 29.625 0.01 . 171 56 16 ARG CG C 27.556 0.01 . 172 56 16 ARG CD C 43.151 0.01 . 173 56 16 ARG N N 123.591 0.03 . 174 57 17 LYS H H 7.843 0.001 . 175 57 17 LYS HA H 4.023 0.001 . 176 57 17 LYS HB2 H 1.848 0.001 . 177 57 17 LYS HB3 H 1.848 0.001 . 178 57 17 LYS HG2 H 1.505 0.001 . 179 57 17 LYS HG3 H 1.445 0.001 . 180 57 17 LYS HD2 H 1.636 0.001 . 181 57 17 LYS HD3 H 1.636 0.001 . 182 57 17 LYS HE2 H 2.953 0.001 . 183 57 17 LYS HE3 H 2.953 0.001 . 184 57 17 LYS C C 178.015 0.01 . 185 57 17 LYS CA C 58.893 0.01 . 186 57 17 LYS CB C 31.893 0.01 . 187 57 17 LYS CG C 25.497 0.01 . 188 57 17 LYS CD C 29.092 0.01 . 189 57 17 LYS CE C 42.210 0.01 . 190 57 17 LYS N N 120.676 0.03 . 191 58 18 LEU H H 7.109 0.001 . 192 58 18 LEU HA H 4.260 0.001 . 193 58 18 LEU HB2 H 2.084 0.001 . 194 58 18 LEU HB3 H 1.840 0.001 . 195 58 18 LEU HG H 1.514 0.001 . 196 58 18 LEU HD1 H 0.825 0.001 . 197 58 18 LEU HD2 H 0.770 0.001 . 198 58 18 LEU C C 176.965 0.01 . 199 58 18 LEU CA C 55.064 0.01 . 200 58 18 LEU CB C 42.422 0.01 . 201 58 18 LEU CG C 26.608 0.01 . 202 58 18 LEU CD1 C 26.281 0.01 . 203 58 18 LEU CD2 C 22.236 0.01 . 204 58 18 LEU N N 117.136 0.03 . 205 59 19 GLY H H 7.772 0.001 . 206 59 19 GLY HA2 H 4.145 0.001 . 207 59 19 GLY HA3 H 3.604 0.001 . 208 59 19 GLY C C 174.273 0.01 . 209 59 19 GLY CA C 44.987 0.01 . 210 59 19 GLY N N 105.396 0.03 . 211 60 20 TYR H H 7.323 0.001 . 212 60 20 TYR HA H 4.595 0.001 . 213 60 20 TYR HB2 H 3.019 0.001 . 214 60 20 TYR HB3 H 2.525 0.001 . 215 60 20 TYR HD1 H 7.307 0.001 . 216 60 20 TYR HD2 H 7.307 0.001 . 217 60 20 TYR HE1 H 6.738 0.001 . 218 60 20 TYR HE2 H 6.738 0.001 . 219 60 20 TYR C C 175.280 0.01 . 220 60 20 TYR CA C 58.634 0.01 . 221 60 20 TYR CB C 39.132 0.01 . 222 60 20 TYR CD1 C 133.078 0.01 . 223 60 20 TYR CD2 C 133.078 0.01 . 224 60 20 TYR CE1 C 118.604 0.01 . 225 60 20 TYR CE2 C 118.604 0.01 . 226 60 20 TYR N N 119.745 0.03 . 227 61 21 SER H H 9.516 0.001 . 228 61 21 SER HA H 4.592 0.001 . 229 61 21 SER HB2 H 4.337 0.001 . 230 61 21 SER HB3 H 4.089 0.001 . 231 61 21 SER C C 175.412 0.01 . 232 61 21 SER CA C 57.394 0.01 . 233 61 21 SER CB C 65.119 0.01 . 234 61 21 SER N N 118.863 0.03 . 235 62 22 SER H H 9.152 0.001 . 236 62 22 SER HB2 H 4.047 0.001 . 237 62 22 SER HB3 H 3.953 0.001 . 238 62 22 SER C C 176.553 0.01 . 239 62 22 SER CA C 62.719 0.01 . 240 62 22 SER N N 117.493 0.03 . 241 63 23 SER H H 8.551 0.001 . 242 63 23 SER HA H 4.262 0.001 . 243 63 23 SER HB2 H 3.927 0.001 . 244 63 23 SER HB3 H 3.927 0.001 . 245 63 23 SER C C 177.364 0.01 . 246 63 23 SER CA C 61.674 0.01 . 247 63 23 SER CB C 62.435 0.01 . 248 63 23 SER N N 115.243 0.03 . 249 64 24 GLU H H 7.762 0.001 . 250 64 24 GLU HA H 4.122 0.001 . 251 64 24 GLU HB2 H 2.329 0.001 . 252 64 24 GLU HB3 H 1.961 0.001 . 253 64 24 GLU HG2 H 2.432 0.001 . 254 64 24 GLU HG3 H 2.323 0.001 . 255 64 24 GLU C C 178.750 0.01 . 256 64 24 GLU CA C 59.107 0.01 . 257 64 24 GLU CB C 29.732 0.01 . 258 64 24 GLU CG C 36.914 0.01 . 259 64 24 GLU N N 123.469 0.03 . 260 65 25 ILE H H 8.214 0.001 . 261 65 25 ILE HA H 3.367 0.001 . 262 65 25 ILE HB H 1.798 0.001 . 263 65 25 ILE HG12 H 1.835 0.001 . 264 65 25 ILE HG13 H 0.706 0.001 . 265 65 25 ILE HG2 H 0.860 0.001 . 266 65 25 ILE HD1 H 0.825 0.001 . 267 65 25 ILE C C 177.668 0.01 . 268 65 25 ILE CA C 65.187 0.01 . 269 65 25 ILE CB C 38.701 0.01 . 270 65 25 ILE CG1 C 29.052 0.01 . 271 65 25 ILE CG2 C 19.076 0.01 . 272 65 25 ILE CD1 C 15.929 0.01 . 273 65 25 ILE N N 119.610 0.03 . 274 66 26 HIS H H 8.649 0.001 . 275 66 26 HIS HA H 4.085 0.001 . 276 66 26 HIS HB2 H 3.183 0.001 . 277 66 26 HIS HB3 H 3.122 0.001 . 278 66 26 HIS HD2 H 6.999 0.001 . 279 66 26 HIS HE1 H 7.664 0.001 . 280 66 26 HIS C C 178.292 0.01 . 281 66 26 HIS CA C 60.957 0.01 . 282 66 26 HIS CB C 30.256 0.01 . 283 66 26 HIS CD2 C 119.713 0.01 . 284 66 26 HIS CE1 C 138.113 0.01 . 285 66 26 HIS N N 117.762 0.03 . 286 67 27 SER H H 7.877 0.001 . 287 67 27 SER HA H 4.204 0.001 . 288 67 27 SER HB2 H 4.021 0.001 . 289 67 27 SER HB3 H 3.994 0.001 . 290 67 27 SER C C 177.230 0.01 . 291 67 27 SER CA C 61.920 0.01 . 292 67 27 SER CB C 62.740 0.01 . 293 67 27 SER N N 113.361 0.03 . 294 68 28 VAL H H 7.699 0.001 . 295 68 28 VAL HA H 3.766 0.001 . 296 68 28 VAL HB H 1.978 0.001 . 297 68 28 VAL HG1 H 0.918 0.001 . 298 68 28 VAL HG2 H 0.813 0.001 . 299 68 28 VAL C C 177.886 0.01 . 300 68 28 VAL CA C 66.349 0.01 . 301 68 28 VAL CB C 31.432 0.01 . 302 68 28 VAL CG1 C 23.213 0.01 . 303 68 28 VAL CG2 C 23.136 0.01 . 304 68 28 VAL N N 121.268 0.03 . 305 69 29 LEU H H 8.360 0.001 . 306 69 29 LEU HA H 3.902 0.001 . 307 69 29 LEU HB2 H 1.838 0.001 . 308 69 29 LEU HB3 H 1.238 0.001 . 309 69 29 LEU HG H 0.745 0.001 . 310 69 29 LEU HD1 H 0.756 0.001 . 311 69 29 LEU HD2 H 0.686 0.001 . 312 69 29 LEU C C 179.905 0.01 . 313 69 29 LEU CA C 57.573 0.01 . 314 69 29 LEU CB C 40.792 0.01 . 315 69 29 LEU CG C 26.985 0.01 . 316 69 29 LEU CD1 C 22.845 0.01 . 317 69 29 LEU CD2 C 26.823 0.01 . 318 69 29 LEU N N 119.743 0.03 . 319 70 30 GLN H H 8.132 0.001 . 320 70 30 GLN HA H 4.031 0.001 . 321 70 30 GLN HB2 H 2.180 0.001 . 322 70 30 GLN HB3 H 2.120 0.001 . 323 70 30 GLN HG2 H 2.424 0.001 . 324 70 30 GLN HG3 H 2.329 0.001 . 325 70 30 GLN HE21 H 7.409 0.001 . 326 70 30 GLN HE22 H 6.820 0.001 . 327 70 30 GLN C C 177.789 0.01 . 328 70 30 GLN CA C 58.585 0.01 . 329 70 30 GLN CB C 28.471 0.01 . 330 70 30 GLN CG C 34.087 0.01 . 331 70 30 GLN CD C 180.223 0.01 . 332 70 30 GLN N N 118.695 0.03 . 333 70 30 GLN NE2 N 111.806 0.03 . 334 71 31 LYS H H 7.365 0.001 . 335 71 31 LYS HA H 4.129 0.001 . 336 71 31 LYS HB2 H 1.938 0.001 . 337 71 31 LYS HB3 H 1.938 0.001 . 338 71 31 LYS HG2 H 1.544 0.001 . 339 71 31 LYS HG3 H 1.334 0.001 . 340 71 31 LYS HD2 H 1.644 0.001 . 341 71 31 LYS HD3 H 1.644 0.001 . 342 71 31 LYS HE2 H 2.917 0.001 . 343 71 31 LYS HE3 H 2.917 0.001 . 344 71 31 LYS C C 178.175 0.01 . 345 71 31 LYS CA C 58.773 0.01 . 346 71 31 LYS CB C 33.193 0.01 . 347 71 31 LYS CG C 24.953 0.01 . 348 71 31 LYS CD C 29.425 0.01 . 349 71 31 LYS CE C 42.180 0.01 . 350 71 31 LYS N N 118.700 0.03 . 351 72 32 LEU H H 8.244 0.001 . 352 72 32 LEU HA H 4.250 0.001 . 353 72 32 LEU HB2 H 1.643 0.001 . 354 72 32 LEU HB3 H 1.499 0.001 . 355 72 32 LEU HG H 1.514 0.001 . 356 72 32 LEU HD1 H 0.805 0.001 . 357 72 32 LEU HD2 H 0.686 0.001 . 358 72 32 LEU C C 178.154 0.01 . 359 72 32 LEU CA C 55.729 0.01 . 360 72 32 LEU CB C 43.585 0.01 . 361 72 32 LEU CG C 26.897 0.01 . 362 72 32 LEU CD1 C 22.202 0.01 . 363 72 32 LEU CD2 C 26.822 0.01 . 364 72 32 LEU N N 116.223 0.03 . 365 73 33 GLY H H 7.830 0.001 . 366 73 33 GLY HA2 H 4.388 0.001 . 367 73 33 GLY HA3 H 3.806 0.001 . 368 73 33 GLY C C 174.281 0.01 . 369 73 33 GLY CA C 44.588 0.01 . 370 73 33 GLY N N 109.059 0.03 . 371 74 34 VAL H H 8.041 0.001 . 372 74 34 VAL HA H 3.848 0.001 . 373 74 34 VAL HB H 2.177 0.001 . 374 74 34 VAL HG1 H 0.982 0.001 . 375 74 34 VAL HG2 H 0.982 0.001 . 376 74 34 VAL C C 176.172 0.01 . 377 74 34 VAL CA C 64.160 0.01 . 378 74 34 VAL CB C 31.875 0.01 . 379 74 34 VAL CG1 C 21.135 0.01 . 380 74 34 VAL CG2 C 21.135 0.01 . 381 74 34 VAL N N 116.313 0.03 . 382 75 35 GLN H H 8.313 0.001 . 383 75 35 GLN HA H 4.306 0.001 . 384 75 35 GLN HB2 H 2.227 0.001 . 385 75 35 GLN HB3 H 1.967 0.001 . 386 75 35 GLN HG2 H 2.421 0.001 . 387 75 35 GLN HG3 H 2.335 0.001 . 388 75 35 GLN HE21 H 7.634 0.001 . 389 75 35 GLN HE22 H 6.920 0.001 . 390 75 35 GLN C C 175.633 0.01 . 391 75 35 GLN CA C 55.526 0.01 . 392 75 35 GLN CB C 27.960 0.01 . 393 75 35 GLN CG C 34.016 0.01 . 394 75 35 GLN CD C 180.712 0.01 . 395 75 35 GLN N N 118.163 0.03 . 396 75 35 GLN NE2 N 112.628 0.03 . 397 76 36 ALA H H 7.390 0.001 . 398 76 36 ALA HA H 4.115 0.001 . 399 76 36 ALA HB H 1.217 0.001 . 400 76 36 ALA C C 176.776 0.01 . 401 76 36 ALA CA C 52.740 0.01 . 402 76 36 ALA CB C 19.816 0.01 . 403 76 36 ALA N N 124.293 0.03 . 404 77 37 ASP H H 8.397 0.001 . 405 77 37 ASP HA H 4.558 0.001 . 406 77 37 ASP HB2 H 2.965 0.001 . 407 77 37 ASP HB3 H 2.792 0.001 . 408 77 37 ASP C C 176.592 0.01 . 409 77 37 ASP CA C 53.766 0.01 . 410 77 37 ASP CB C 41.761 0.01 . 411 77 37 ASP N N 120.874 0.03 . 412 78 38 THR H H 8.490 0.001 . 413 78 38 THR HA H 3.881 0.001 . 414 78 38 THR HB H 4.094 0.001 . 415 78 38 THR HG2 H 1.154 0.001 . 416 78 38 THR C C 175.686 0.01 . 417 78 38 THR CA C 66.799 0.01 . 418 78 38 THR CB C 69.047 0.01 . 419 78 38 THR CG2 C 22.509 0.01 . 420 78 38 THR N N 116.690 0.03 . 421 79 39 ASN H H 8.632 0.001 . 422 79 39 ASN HA H 4.531 0.001 . 423 79 39 ASN HB2 H 2.894 0.001 . 424 79 39 ASN HB3 H 2.776 0.001 . 425 79 39 ASN HD21 H 7.768 0.001 . 426 79 39 ASN HD22 H 6.949 0.001 . 427 79 39 ASN C C 178.124 0.01 . 428 79 39 ASN CA C 56.383 0.01 . 429 79 39 ASN CB C 38.087 0.01 . 430 79 39 ASN CG C 176.329 0.01 . 431 79 39 ASN N N 118.696 0.03 . 432 79 39 ASN ND2 N 113.311 0.03 . 433 80 40 THR H H 8.129 0.001 . 434 80 40 THR HA H 3.978 0.001 . 435 80 40 THR HB H 4.247 0.001 . 436 80 40 THR HG2 H 1.255 0.001 . 437 80 40 THR C C 176.590 0.01 . 438 80 40 THR CA C 66.021 0.01 . 439 80 40 THR CB C 68.202 0.01 . 440 80 40 THR CG2 C 22.177 0.01 . 441 80 40 THR N N 119.631 0.03 . 442 81 41 VAL H H 8.041 0.001 . 443 81 41 VAL HA H 3.269 0.001 . 444 81 41 VAL HB H 1.993 0.001 . 445 81 41 VAL HG1 H 0.753 0.001 . 446 81 41 VAL HG2 H 0.099 0.001 . 447 81 41 VAL C C 177.671 0.01 . 448 81 41 VAL CA C 66.249 0.01 . 449 81 41 VAL CB C 31.534 0.01 . 450 81 41 VAL CG1 C 22.872 0.01 . 451 81 41 VAL CG2 C 20.938 0.01 . 452 81 41 VAL N N 122.626 0.03 . 453 82 42 LEU H H 8.482 0.001 . 454 82 42 LEU HA H 3.896 0.001 . 455 82 42 LEU HB2 H 1.887 0.001 . 456 82 42 LEU HB3 H 1.795 0.001 . 457 82 42 LEU HG H 1.893 0.001 . 458 82 42 LEU HD1 H 1.096 0.001 . 459 82 42 LEU HD2 H 1.058 0.001 . 460 82 42 LEU C C 178.404 0.01 . 461 82 42 LEU CA C 57.915 0.01 . 462 82 42 LEU CB C 41.897 0.01 . 463 82 42 LEU CG C 27.221 0.01 . 464 82 42 LEU CD1 C 24.773 0.01 . 465 82 42 LEU CD2 C 24.661 0.01 . 466 82 42 LEU N N 119.485 0.03 . 467 83 43 GLY H H 7.869 0.001 . 468 83 43 GLY HA2 H 3.895 0.001 . 469 83 43 GLY HA3 H 3.820 0.001 . 470 83 43 GLY C C 175.521 0.01 . 471 83 43 GLY CA C 46.732 0.01 . 472 83 43 GLY N N 103.973 0.03 . 473 84 44 GLU H H 7.441 0.001 . 474 84 44 GLU HA H 4.204 0.001 . 475 84 44 GLU HB2 H 2.059 0.001 . 476 84 44 GLU HB3 H 1.983 0.001 . 477 84 44 GLU HG2 H 2.233 0.001 . 478 84 44 GLU HG3 H 2.233 0.001 . 479 84 44 GLU C C 178.295 0.01 . 480 84 44 GLU CA C 57.411 0.01 . 481 84 44 GLU CB C 30.321 0.01 . 482 84 44 GLU CG C 35.962 0.01 . 483 84 44 GLU N N 119.262 0.03 . 484 85 45 LEU H H 7.968 0.001 . 485 85 45 LEU HA H 3.895 0.001 . 486 85 45 LEU HB2 H 1.447 0.001 . 487 85 45 LEU HB3 H 0.813 0.001 . 488 85 45 LEU HG H 1.287 0.001 . 489 85 45 LEU HD1 H 0.441 0.001 . 490 85 45 LEU HD2 H -0.067 0.001 . 491 85 45 LEU C C 178.661 0.01 . 492 85 45 LEU CA C 57.018 0.01 . 493 85 45 LEU CB C 41.482 0.01 . 494 85 45 LEU CG C 26.526 0.01 . 495 85 45 LEU CD1 C 23.118 0.01 . 496 85 45 LEU CD2 C 25.977 0.01 . 497 85 45 LEU N N 121.030 0.03 . 498 86 46 VAL H H 7.907 0.001 . 499 86 46 VAL HA H 4.073 0.001 . 500 86 46 VAL HB H 2.221 0.001 . 501 86 46 VAL HG1 H 1.021 0.001 . 502 86 46 VAL HG2 H 0.984 0.001 . 503 86 46 VAL C C 176.896 0.01 . 504 86 46 VAL CA C 63.359 0.01 . 505 86 46 VAL CB C 32.215 0.01 . 506 86 46 VAL CG1 C 20.957 0.01 . 507 86 46 VAL CG2 C 20.907 0.01 . 508 86 46 VAL N N 115.343 0.03 . 509 87 47 LYS H H 7.582 0.001 . 510 87 47 LYS HA H 4.201 0.001 . 511 87 47 LYS HB2 H 1.790 0.001 . 512 87 47 LYS HB3 H 1.790 0.001 . 513 87 47 LYS HG2 H 1.494 0.001 . 514 87 47 LYS HG3 H 1.350 0.001 . 515 87 47 LYS HD2 H 1.645 0.001 . 516 87 47 LYS HD3 H 1.645 0.001 . 517 87 47 LYS HE2 H 2.952 0.001 . 518 87 47 LYS HE3 H 2.952 0.001 . 519 87 47 LYS C C 176.635 0.01 . 520 87 47 LYS CA C 57.164 0.01 . 521 87 47 LYS CB C 32.812 0.01 . 522 87 47 LYS CG C 24.751 0.01 . 523 87 47 LYS CD C 29.422 0.01 . 524 87 47 LYS CE C 42.212 0.01 . 525 87 47 LYS N N 121.724 0.03 . 526 88 48 HIS H H 8.068 0.001 . 527 88 48 HIS HA H 4.680 0.001 . 528 88 48 HIS HB2 H 3.353 0.001 . 529 88 48 HIS HB3 H 3.209 0.001 . 530 88 48 HIS HD2 H 7.236 0.001 . 531 88 48 HIS HE1 H 8.281 0.001 . 532 88 48 HIS C C 174.543 0.01 . 533 88 48 HIS CA C 55.892 0.01 . 534 88 48 HIS CB C 29.757 0.01 . 535 88 48 HIS CD2 C 121.646 0.01 . 536 88 48 HIS CE1 C 137.132 0.01 . 537 88 48 HIS N N 118.797 0.03 . 538 89 49 GLY H H 8.066 0.001 . 539 89 49 GLY HA2 H 4.870 0.001 . 540 89 49 GLY HA3 H 4.870 0.001 . 541 89 49 GLY CA C 46.252 0.01 . 542 89 49 GLY N N 115.891 0.03 . stop_ save_