data_25967 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ZitP zinc finger ; _BMRB_accession_number 25967 _BMRB_flat_file_name bmr25967.str _Entry_type original _Submission_date 2016-02-01 _Accession_date 2016-02-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the zinc finger domain of ZitP from Caulobacter crescentus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Berge Matthieu . . 3 Viollier Patrick H. . 4 Allain Frederic H-T . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 "13C chemical shifts" 164 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-09 update BMRB 'update entry citation' 2016-12-15 original author 'original release' stop_ _Original_release_date 2016-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Modularity and determinants of a (bi-)polarization control system from free-living and obligate intracellular bacteria ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28008852 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Berge Matthieu . . 2 Campagne Sebastien . . 3 Mignolet Johann . . 4 Holden Seamus . . 5 Theraulaz Laurence . . 6 Manley Suliana . . 7 Allain 'Frederic H-T' H. . 8 Viollier Patrick H. . stop_ _Journal_abbreviation eLife _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e20640 _Page_last e20640 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ZitP zinc finger' _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 5499.318 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; MILTCPECASRYFVDDSKVG PDGRVVRCASCGNRWTAFKD EAELELVPR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 LEU 4 THR 5 CYS 6 PRO 7 GLU 8 CYS 9 ALA 10 SER 11 ARG 12 TYR 13 PHE 14 VAL 15 ASP 16 ASP 17 SER 18 LYS 19 VAL 20 GLY 21 PRO 22 ASP 23 GLY 24 ARG 25 VAL 26 VAL 27 ARG 28 CYS 29 ALA 30 SER 31 CYS 32 GLY 33 ASN 34 ARG 35 TRP 36 THR 37 ALA 38 PHE 39 LYS 40 ASP 41 GLU 42 ALA 43 GLU 44 LEU 45 GLU 46 LEU 47 VAL 48 PRO 49 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type 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_ 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 'Caulobacter crescentus' 155892 Bacteria . Caulobacter crescentus 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 BL21DE3 pSC-ZitP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C15N-labeled ZitP 1mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' $entity_ZN 1 mM 'natural abundance' NaPO4 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _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 'NaPO4 10mM pH6.8, NaCl 50mM, DTT 10 mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . 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 internal direct . . . . DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal direct . . . . 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 $TOPSPIN stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '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 1 1 MET HA H 4.152 0.020 1 2 1 1 MET HB2 H 2.091 0.020 1 3 1 1 MET HB3 H 2.091 0.020 1 4 1 1 MET HG2 H 2.284 0.020 2 5 1 1 MET HG3 H 2.180 0.020 2 6 1 1 MET HE H 1.889 0.020 1 7 1 1 MET CA C 55.106 0.3 1 8 1 1 MET CB C 33.551 0.3 1 9 1 1 MET CG C 30.383 0.3 1 10 1 1 MET CE C 17.403 0.3 1 11 1 1 MET N N 112.294 0.3 1 12 2 2 ILE H H 8.816 0.020 1 13 2 2 ILE HA H 4.931 0.020 1 14 2 2 ILE HB H 1.775 0.020 1 15 2 2 ILE HG12 H 1.465 0.020 2 16 2 2 ILE HG13 H 1.177 0.020 2 17 2 2 ILE HG2 H 0.680 0.020 1 18 2 2 ILE HD1 H 0.794 0.020 1 19 2 2 ILE C C 175.802 0.3 1 20 2 2 ILE CA C 59.048 0.3 1 21 2 2 ILE CB C 38.137 0.3 1 22 2 2 ILE CG1 C 26.983 0.3 1 23 2 2 ILE CG2 C 17.102 0.3 1 24 2 2 ILE CD1 C 11.532 0.3 1 25 2 2 ILE N N 123.601 0.3 1 26 3 3 LEU H H 9.257 0.020 1 27 3 3 LEU HA H 4.839 0.020 1 28 3 3 LEU HB2 H 1.662 0.020 2 29 3 3 LEU HB3 H 1.605 0.020 2 30 3 3 LEU HG H 1.462 0.020 1 31 3 3 LEU HD1 H 0.819 0.020 2 32 3 3 LEU HD2 H 0.640 0.020 2 33 3 3 LEU C C 175.450 0.3 1 34 3 3 LEU CA C 53.070 0.3 1 35 3 3 LEU CB C 45.292 0.3 1 36 3 3 LEU CG C 27.161 0.3 1 37 3 3 LEU CD1 C 24.209 0.3 1 38 3 3 LEU CD2 C 26.498 0.3 1 39 3 3 LEU N N 128.489 0.3 1 40 4 4 THR H H 8.526 0.020 1 41 4 4 THR HA H 4.902 0.020 1 42 4 4 THR HB H 3.669 0.020 1 43 4 4 THR HG2 H 0.812 0.020 1 44 4 4 THR C C 173.604 0.3 1 45 4 4 THR CA C 60.692 0.3 1 46 4 4 THR CB C 70.292 0.3 1 47 4 4 THR CG2 C 20.636 0.3 1 48 4 4 THR N N 117.957 0.3 1 49 5 5 CYS H H 9.005 0.020 1 50 5 5 CYS HA H 3.559 0.020 1 51 5 5 CYS HB2 H 2.854 0.020 2 52 5 5 CYS HB3 H 3.068 0.020 2 53 5 5 CYS CA C 56.498 0.3 1 54 5 5 CYS CB C 31.380 0.3 1 55 5 5 CYS N N 130.007 0.3 1 56 6 6 PRO HA H 4.034 0.020 1 57 6 6 PRO HB2 H 2.009 0.020 2 58 6 6 PRO HB3 H 1.610 0.020 2 59 6 6 PRO HG2 H 1.248 0.020 2 60 6 6 PRO HG3 H 1.193 0.020 2 61 6 6 PRO HD2 H 2.416 0.020 2 62 6 6 PRO HD3 H 1.895 0.020 2 63 6 6 PRO C C 176.205 0.3 1 64 6 6 PRO CA C 63.611 0.3 1 65 6 6 PRO CB C 32.336 0.3 1 66 6 6 PRO CG C 26.480 0.3 1 67 6 6 PRO CD C 50.180 0.3 1 68 7 7 GLU H H 8.547 0.020 1 69 7 7 GLU HA H 4.275 0.020 1 70 7 7 GLU HB2 H 2.032 0.020 2 71 7 7 GLU HB3 H 1.686 0.020 2 72 7 7 GLU HG2 H 1.987 0.020 1 73 7 7 GLU HG3 H 1.987 0.020 1 74 7 7 GLU C C 177.082 0.3 1 75 7 7 GLU CA C 57.360 0.3 1 76 7 7 GLU CB C 30.862 0.3 1 77 7 7 GLU CG C 35.147 0.3 1 78 7 7 GLU N N 119.492 0.3 1 79 8 8 CYS H H 8.373 0.020 1 80 8 8 CYS HA H 4.856 0.020 1 81 8 8 CYS HB2 H 3.226 0.020 2 82 8 8 CYS HB3 H 2.500 0.020 2 83 8 8 CYS C C 176.133 0.3 1 84 8 8 CYS CA C 58.599 0.3 1 85 8 8 CYS CB C 32.260 0.3 1 86 8 8 CYS N N 118.683 0.3 1 87 9 9 ALA H H 7.834 0.020 1 88 9 9 ALA HA H 3.965 0.020 1 89 9 9 ALA HB H 1.378 0.020 1 90 9 9 ALA C C 176.315 0.3 1 91 9 9 ALA CA C 53.979 0.3 1 92 9 9 ALA CB C 16.815 0.3 1 93 9 9 ALA N N 121.857 0.3 1 94 10 10 SER H H 8.451 0.020 1 95 10 10 SER HA H 4.158 0.020 1 96 10 10 SER HB2 H 3.799 0.020 2 97 10 10 SER HB3 H 3.451 0.020 2 98 10 10 SER C C 172.308 0.3 1 99 10 10 SER CA C 61.592 0.3 1 100 10 10 SER CB C 63.891 0.3 1 101 10 10 SER N N 119.113 0.3 1 102 11 11 ARG H H 8.118 0.020 1 103 11 11 ARG HA H 5.078 0.020 1 104 11 11 ARG HB2 H 1.498 0.020 2 105 11 11 ARG HB3 H 1.453 0.020 2 106 11 11 ARG HG2 H 1.555 0.020 1 107 11 11 ARG HG3 H 1.555 0.020 1 108 11 11 ARG HD2 H 3.079 0.020 1 109 11 11 ARG HD3 H 3.079 0.020 1 110 11 11 ARG C C 175.815 0.3 1 111 11 11 ARG CA C 54.971 0.3 1 112 11 11 ARG CB C 33.070 0.3 1 113 11 11 ARG CG C 27.130 0.3 1 114 11 11 ARG CD C 43.329 0.3 1 115 11 11 ARG N N 122.730 0.3 1 116 12 12 TYR H H 9.035 0.020 1 117 12 12 TYR HA H 5.135 0.020 1 118 12 12 TYR HB2 H 2.979 0.020 2 119 12 12 TYR HB3 H 2.508 0.020 2 120 12 12 TYR HD1 H 6.893 0.020 1 121 12 12 TYR HD2 H 6.893 0.020 1 122 12 12 TYR HE1 H 6.643 0.020 1 123 12 12 TYR HE2 H 6.643 0.020 1 124 12 12 TYR C C 173.932 0.3 1 125 12 12 TYR CA C 57.236 0.3 1 126 12 12 TYR CB C 42.921 0.3 1 127 12 12 TYR CD2 C 133.767 0.3 1 128 12 12 TYR CE2 C 117.891 0.3 1 129 12 12 TYR N N 120.317 0.3 1 130 13 13 PHE H H 8.888 0.020 1 131 13 13 PHE HA H 4.825 0.020 1 132 13 13 PHE HB2 H 2.943 0.020 2 133 13 13 PHE HB3 H 2.820 0.020 2 134 13 13 PHE HD1 H 7.036 0.020 1 135 13 13 PHE HD2 H 7.036 0.020 1 136 13 13 PHE HE1 H 7.239 0.020 1 137 13 13 PHE HE2 H 7.239 0.020 1 138 13 13 PHE C C 174.956 0.3 1 139 13 13 PHE CA C 56.880 0.3 1 140 13 13 PHE CB C 40.430 0.3 1 141 13 13 PHE CD1 C 131.715 0.3 1 142 13 13 PHE CE1 C 131.281 0.3 1 143 13 13 PHE N N 122.855 0.3 1 144 14 14 VAL H H 8.082 0.020 1 145 14 14 VAL HA H 3.925 0.020 1 146 14 14 VAL HB H 1.490 0.020 1 147 14 14 VAL HG1 H 0.586 0.020 2 148 14 14 VAL HG2 H 0.540 0.020 2 149 14 14 VAL C C 172.804 0.3 1 150 14 14 VAL CA C 59.787 0.3 1 151 14 14 VAL CB C 35.580 0.3 1 152 14 14 VAL CG1 C 21.391 0.3 1 153 14 14 VAL CG2 C 21.062 0.3 1 154 14 14 VAL N N 125.121 0.3 1 155 15 15 ASP H H 8.230 0.020 1 156 15 15 ASP HA H 4.206 0.020 1 157 15 15 ASP HB2 H 2.491 0.020 1 158 15 15 ASP HB3 H 2.491 0.020 1 159 15 15 ASP C C 176.823 0.3 1 160 15 15 ASP CA C 54.883 0.3 1 161 15 15 ASP CB C 41.977 0.3 1 162 15 15 ASP N N 125.987 0.3 1 163 16 16 ASP H H 8.634 0.020 1 164 16 16 ASP HA H 4.020 0.020 1 165 16 16 ASP HB2 H 2.518 0.020 1 166 16 16 ASP HB3 H 2.518 0.020 1 167 16 16 ASP C C 177.382 0.3 1 168 16 16 ASP CA C 57.113 0.3 1 169 16 16 ASP CB C 40.416 0.3 1 170 16 16 ASP N N 124.420 0.3 1 171 17 17 SER H H 8.344 0.020 1 172 17 17 SER HA H 4.090 0.020 1 173 17 17 SER HB2 H 3.837 0.020 1 174 17 17 SER HB3 H 3.837 0.020 1 175 17 17 SER CA C 60.075 0.3 1 176 17 17 SER CB C 63.066 0.3 1 177 17 17 SER N N 112.322 0.3 1 178 18 18 LYS H H 7.822 0.020 1 179 18 18 LYS HA H 4.131 0.020 1 180 18 18 LYS HB2 H 1.682 0.020 1 181 18 18 LYS HB3 H 1.682 0.020 1 182 18 18 LYS HG2 H 1.362 0.020 2 183 18 18 LYS HG3 H 1.262 0.020 2 184 18 18 LYS HD2 H 1.525 0.020 1 185 18 18 LYS HD3 H 1.525 0.020 1 186 18 18 LYS HE2 H 2.850 0.020 2 187 18 18 LYS HE3 H 2.497 0.020 2 188 18 18 LYS CA C 56.200 0.3 1 189 18 18 LYS CB C 32.742 0.3 1 190 18 18 LYS CG C 25.577 0.3 1 191 18 18 LYS CD C 28.923 0.3 1 192 18 18 LYS CE C 42.021 0.3 1 193 18 18 LYS N N 119.449 0.3 1 194 19 19 VAL H H 7.137 0.020 1 195 19 19 VAL HA H 3.823 0.020 1 196 19 19 VAL HB H 1.784 0.020 1 197 19 19 VAL HG1 H 0.641 0.020 2 198 19 19 VAL HG2 H 0.475 0.020 2 199 19 19 VAL CA C 61.873 0.3 1 200 19 19 VAL CB C 32.482 0.3 1 201 19 19 VAL CG1 C 21.210 0.3 1 202 19 19 VAL CG2 C 20.334 0.3 1 203 19 19 VAL N N 119.359 0.3 1 204 20 20 GLY H H 8.013 0.020 1 205 20 20 GLY HA2 H 4.309 0.020 2 206 20 20 GLY HA3 H 3.860 0.020 2 207 20 20 GLY CA C 44.560 0.3 1 208 20 20 GLY N N 113.222 0.3 1 209 21 21 PRO HA H 4.315 0.020 1 210 21 21 PRO HB2 H 2.280 0.020 2 211 21 21 PRO HB3 H 1.869 0.020 2 212 21 21 PRO HG2 H 1.941 0.020 1 213 21 21 PRO HG3 H 1.941 0.020 1 214 21 21 PRO HD2 H 3.644 0.020 2 215 21 21 PRO HD3 H 3.529 0.020 2 216 21 21 PRO CA C 64.623 0.3 1 217 21 21 PRO CB C 31.989 0.3 1 218 21 21 PRO CG C 27.155 0.3 1 219 21 21 PRO CD C 49.718 0.3 1 220 22 22 ASP H H 8.496 0.020 1 221 22 22 ASP HA H 4.752 0.020 1 222 22 22 ASP HB2 H 2.781 0.020 2 223 22 22 ASP HB3 H 2.529 0.020 2 224 22 22 ASP C C 176.175 0.3 1 225 22 22 ASP CA C 54.134 0.3 1 226 22 22 ASP CB C 40.709 0.3 1 227 22 22 ASP N N 115.266 0.3 1 228 23 23 GLY H H 7.607 0.020 1 229 23 23 GLY HA2 H 3.447 0.020 2 230 23 23 GLY HA3 H 3.298 0.020 2 231 23 23 GLY C C 172.686 0.3 1 232 23 23 GLY CA C 44.527 0.3 1 233 23 23 GLY N N 107.715 0.3 1 234 24 24 ARG H H 8.311 0.020 1 235 24 24 ARG HA H 4.407 0.020 1 236 24 24 ARG HB2 H 1.556 0.020 2 237 24 24 ARG HB3 H 1.396 0.020 2 238 24 24 ARG HG2 H 0.640 0.020 1 239 24 24 ARG HG3 H 0.640 0.020 1 240 24 24 ARG HD2 H 3.301 0.020 2 241 24 24 ARG HD3 H 3.168 0.020 2 242 24 24 ARG C C 173.818 0.3 1 243 24 24 ARG CA C 53.971 0.3 1 244 24 24 ARG CB C 34.491 0.3 1 245 24 24 ARG CG C 26.568 0.3 1 246 24 24 ARG CD C 43.044 0.3 1 247 24 24 ARG N N 120.346 0.3 1 248 25 25 VAL H H 8.504 0.020 1 249 25 25 VAL HA H 4.003 0.020 1 250 25 25 VAL HB H 1.693 0.020 1 251 25 25 VAL HG1 H 0.766 0.020 2 252 25 25 VAL HG2 H 0.581 0.020 2 253 25 25 VAL C C 174.954 0.3 1 254 25 25 VAL CA C 63.431 0.3 1 255 25 25 VAL CB C 30.941 0.3 1 256 25 25 VAL CG1 C 21.541 0.3 1 257 25 25 VAL CG2 C 21.200 0.3 1 258 25 25 VAL N N 127.561 0.3 1 259 26 26 VAL H H 8.592 0.020 1 260 26 26 VAL HA H 4.468 0.020 1 261 26 26 VAL HB H 1.039 0.020 1 262 26 26 VAL HG1 H 0.225 0.020 2 263 26 26 VAL HG2 H -0.819 0.020 2 264 26 26 VAL C C 172.779 0.3 1 265 26 26 VAL CA C 58.385 0.3 1 266 26 26 VAL CB C 34.004 0.3 1 267 26 26 VAL CG1 C 21.214 0.3 1 268 26 26 VAL CG2 C 16.665 0.3 1 269 26 26 VAL N N 123.713 0.3 1 270 27 27 ARG H H 7.690 0.020 1 271 27 27 ARG HA H 5.017 0.020 1 272 27 27 ARG HB2 H 1.218 0.020 2 273 27 27 ARG HB3 H 1.442 0.020 2 274 27 27 ARG HG2 H 1.090 0.020 1 275 27 27 ARG HG3 H 1.090 0.020 1 276 27 27 ARG HD2 H 2.955 0.020 1 277 27 27 ARG HD3 H 2.955 0.020 1 278 27 27 ARG C C 174.789 0.3 1 279 27 27 ARG CA C 53.338 0.3 1 280 27 27 ARG CB C 33.426 0.3 1 281 27 27 ARG CG C 27.401 0.3 1 282 27 27 ARG CD C 43.475 0.3 1 283 27 27 ARG N N 118.716 0.3 1 284 28 28 CYS H H 9.248 0.020 1 285 28 28 CYS HA H 4.076 0.020 1 286 28 28 CYS HB2 H 3.374 0.020 1 287 28 28 CYS HB3 H 3.374 0.020 1 288 28 28 CYS C C 176.672 0.3 1 289 28 28 CYS CA C 59.449 0.3 1 290 28 28 CYS CB C 31.423 0.3 1 291 28 28 CYS N N 128.785 0.3 1 292 29 29 ALA H H 7.991 0.020 1 293 29 29 ALA HA H 4.164 0.020 1 294 29 29 ALA HB H 1.475 0.020 1 295 29 29 ALA C C 177.982 0.3 1 296 29 29 ALA CA C 54.125 0.3 1 297 29 29 ALA CB C 19.244 0.3 1 298 29 29 ALA N N 132.025 0.3 1 299 30 30 SER H H 8.556 0.020 1 300 30 30 SER HA H 4.389 0.020 1 301 30 30 SER HB2 H 4.003 0.020 2 302 30 30 SER HB3 H 3.839 0.020 2 303 30 30 SER C C 175.679 0.3 1 304 30 30 SER CA C 60.656 0.3 1 305 30 30 SER CB C 63.434 0.3 1 306 30 30 SER N N 114.708 0.3 1 307 31 31 CYS H H 8.728 0.020 1 308 31 31 CYS HA H 4.994 0.020 1 309 31 31 CYS HB2 H 3.239 0.020 2 310 31 31 CYS HB3 H 2.552 0.020 2 311 31 31 CYS C C 176.824 0.3 1 312 31 31 CYS CA C 58.403 0.3 1 313 31 31 CYS CB C 32.866 0.3 1 314 31 31 CYS N N 119.260 0.3 1 315 32 32 GLY H H 7.862 0.020 1 316 32 32 GLY HA2 H 4.220 0.020 2 317 32 32 GLY HA3 H 3.719 0.020 2 318 32 32 GLY C C 173.784 0.3 1 319 32 32 GLY CA C 45.877 0.3 1 320 32 32 GLY N N 113.351 0.3 1 321 33 33 ASN H H 9.027 0.020 1 322 33 33 ASN HA H 4.449 0.020 1 323 33 33 ASN HB2 H 2.719 0.020 2 324 33 33 ASN HB3 H 2.982 0.020 2 325 33 33 ASN HD21 H 6.253 0.020 1 326 33 33 ASN HD22 H 7.296 0.020 1 327 33 33 ASN C C 173.301 0.3 1 328 33 33 ASN CA C 55.509 0.3 1 329 33 33 ASN CB C 41.147 0.3 1 330 33 33 ASN N N 122.452 0.3 1 331 33 33 ASN ND2 N 114.566 0.3 1 332 34 34 ARG H H 7.931 0.020 1 333 34 34 ARG HA H 5.700 0.020 1 334 34 34 ARG HB2 H 1.523 0.020 2 335 34 34 ARG HB3 H 1.566 0.020 2 336 34 34 ARG HG2 H 1.268 0.020 1 337 34 34 ARG HG3 H 1.268 0.020 1 338 34 34 ARG HD2 H 3.003 0.020 1 339 34 34 ARG HD3 H 3.003 0.020 1 340 34 34 ARG C C 175.272 0.3 1 341 34 34 ARG CA C 54.431 0.3 1 342 34 34 ARG CB C 33.098 0.3 1 343 34 34 ARG CG C 27.577 0.3 1 344 34 34 ARG CD C 43.885 0.3 1 345 34 34 ARG N N 124.520 0.3 1 346 35 35 TRP H H 8.821 0.020 1 347 35 35 TRP HA H 4.878 0.020 1 348 35 35 TRP HB2 H 3.272 0.020 2 349 35 35 TRP HB3 H 3.206 0.020 2 350 35 35 TRP HD1 H 6.903 0.020 1 351 35 35 TRP HE1 H 10.153 0.020 1 352 35 35 TRP HE3 H 7.191 0.020 1 353 35 35 TRP HZ2 H 6.898 0.020 1 354 35 35 TRP HZ3 H 6.875 0.020 1 355 35 35 TRP HH2 H 6.644 0.020 1 356 35 35 TRP C C 172.042 0.3 1 357 35 35 TRP CA C 56.299 0.3 1 358 35 35 TRP CB C 32.177 0.3 1 359 35 35 TRP CD1 C 128.316 0.3 1 360 35 35 TRP CE3 C 122.853 0.3 1 361 35 35 TRP CZ2 C 113.806 0.3 1 362 35 35 TRP CZ3 C 121.741 0.3 1 363 35 35 TRP CH2 C 121.949 0.3 1 364 35 35 TRP N N 125.849 0.3 1 365 35 35 TRP NE1 N 128.395 0.3 1 366 36 36 THR H H 8.312 0.020 1 367 36 36 THR HA H 4.184 0.020 1 368 36 36 THR HB H 3.862 0.020 1 369 36 36 THR HG2 H 0.501 0.020 1 370 36 36 THR C C 172.347 0.3 1 371 36 36 THR CA C 62.123 0.3 1 372 36 36 THR CB C 68.353 0.3 1 373 36 36 THR CG2 C 22.276 0.3 1 374 36 36 THR N N 115.452 0.3 1 375 37 37 ALA H H 8.488 0.020 1 376 37 37 ALA HA H 4.466 0.020 1 377 37 37 ALA HB H 0.955 0.020 1 378 37 37 ALA C C 174.929 0.3 1 379 37 37 ALA CA C 50.472 0.3 1 380 37 37 ALA CB C 21.810 0.3 1 381 37 37 ALA N N 130.928 0.3 1 382 38 38 PHE H H 8.051 0.020 1 383 38 38 PHE HA H 4.556 0.020 1 384 38 38 PHE HB2 H 3.071 0.020 2 385 38 38 PHE HB3 H 2.607 0.020 2 386 38 38 PHE HD1 H 7.126 0.020 1 387 38 38 PHE HD2 H 7.126 0.020 1 388 38 38 PHE HE1 H 7.195 0.020 1 389 38 38 PHE HE2 H 7.195 0.020 1 390 38 38 PHE C C 175.445 0.3 1 391 38 38 PHE CA C 56.660 0.3 1 392 38 38 PHE CB C 42.401 0.3 1 393 38 38 PHE CD1 C 131.690 0.3 1 394 38 38 PHE CE1 C 129.620 0.3 1 395 38 38 PHE N N 115.843 0.3 1 396 39 39 LYS H H 8.636 0.020 1 397 39 39 LYS HA H 4.100 0.020 1 398 39 39 LYS HB2 H 1.636 0.020 2 399 39 39 LYS HB3 H 1.598 0.020 2 400 39 39 LYS HG2 H 1.341 0.020 1 401 39 39 LYS HG3 H 1.341 0.020 1 402 39 39 LYS HD2 H 0.637 0.020 1 403 39 39 LYS HE2 H 3.072 0.020 2 404 39 39 LYS HE3 H 2.490 0.020 2 405 39 39 LYS CA C 57.024 0.3 1 406 39 39 LYS CB C 33.108 0.3 1 407 39 39 LYS CG C 24.720 0.3 1 408 39 39 LYS CD C 23.184 0.3 1 409 39 39 LYS CE C 42.093 0.3 1 410 39 39 LYS N N 121.181 0.3 1 411 40 40 ASP H H 8.365 0.020 1 412 40 40 ASP HA H 4.510 0.020 1 413 40 40 ASP HB2 H 2.656 0.020 2 414 40 40 ASP HB3 H 2.553 0.020 2 415 40 40 ASP CA C 54.240 0.3 1 416 40 40 ASP CB C 41.181 0.3 1 417 40 40 ASP N N 121.710 0.3 1 418 41 41 GLU H H 8.280 0.020 1 419 41 41 GLU HA H 4.199 0.020 1 420 41 41 GLU HB2 H 1.922 0.020 2 421 41 41 GLU HB3 H 2.042 0.020 2 422 41 41 GLU HG2 H 2.198 0.020 1 423 41 41 GLU HG3 H 2.198 0.020 1 424 41 41 GLU CA C 56.360 0.3 1 425 41 41 GLU CB C 30.200 0.3 1 426 41 41 GLU CG C 36.322 0.3 1 427 41 41 GLU N N 121.416 0.3 1 428 42 42 ALA H H 8.139 0.020 1 429 42 42 ALA HA H 4.214 0.020 1 430 42 42 ALA HB H 1.326 0.020 1 431 42 42 ALA CA C 52.764 0.3 1 432 42 42 ALA CB C 19.489 0.3 1 433 42 42 ALA N N 124.271 0.3 1 434 43 43 GLU H H 8.210 0.020 1 435 43 43 GLU HA H 4.166 0.020 1 436 43 43 GLU HB2 H 1.910 0.020 2 437 43 43 GLU HB3 H 1.826 0.020 2 438 43 43 GLU HG2 H 2.135 0.020 1 439 43 43 GLU HG3 H 2.135 0.020 1 440 43 43 GLU CA C 56.267 0.3 1 441 43 43 GLU CB C 30.084 0.3 1 442 43 43 GLU CG C 36.189 0.3 1 443 43 43 GLU N N 119.820 0.3 1 stop_ save_