data_26691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of yeast Bcd1 protein zinc finger ; _BMRB_accession_number 26691 _BMRB_flat_file_name bmr26691.str _Entry_type original _Submission_date 2015-10-22 _Accession_date 2015-10-22 _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 Bragantini Benoit . . 2 Quinternet Marc . . 3 Manival Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 369 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-05-23 original author 'original release' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Functional and structural insights into the zinc-finger HIT protein family involved in box C/D snoRNP biogenesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27139642 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bragantini Benoit . . 2 Quinternet Marc . . 3 Manival Xavier . . 4 Charpentier Bruno . . 5 Tiotiu Decebal . . 6 Rothe Benjamin . . 7 Saliou Jean-Michel . . 8 Cianferani Sarah . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 428 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2488 _Page_last 2506 _Year 2016 _Details . loop_ _Keyword Bcd1p Hit1p 'box C/D snoRNA' 'zinc finger protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ZnF-Bcd1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ZnF-Bcd1 $ZnF-Bcd1 'zinc ion, 1' $entity_ZN 'zinc ion, 2' $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_ZnF-Bcd1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZnF-Bcd1 _Molecular_mass 5341.2 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GPHMAVLCGVCGIKEFKYKC PRCLVQTCSLECSKKHKTRD NCSGQTHD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 0 HIS 4 1 MET 5 2 ALA 6 3 VAL 7 4 LEU 8 5 CYS 9 6 GLY 10 7 VAL 11 8 CYS 12 9 GLY 13 10 ILE 14 11 LYS 15 12 GLU 16 13 PHE 17 14 LYS 18 15 TYR 19 16 LYS 20 17 CYS 21 18 PRO 22 19 ARG 23 20 CYS 24 21 LEU 25 22 VAL 26 23 GLN 27 24 THR 28 25 CYS 29 26 SER 30 27 LEU 31 28 GLU 32 29 CYS 33 30 SER 34 31 LYS 35 32 LYS 36 33 HIS 37 34 LYS 38 35 THR 39 36 ARG 40 37 ASP 41 38 ASN 42 39 CYS 43 40 SER 44 41 GLY 45 42 GLN 46 43 THR 47 44 HIS 48 45 ASP 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 "entity_ZN (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 _Gene_mnemonic $ZnF-Bcd1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae BCD1 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 $ZnF-Bcd1 'recombinant technology' . Escherichia coli BL21 pnEA-3cH 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 $ZnF-Bcd1 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' DTT 3 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_long_range_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 160 . mM pH 6.4 . pH pressure 1 . atm temperature 313 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 160 . mM pH 6.4 . 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 . . . 1.000000000 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D HNCACB' '3D HCCH-TOCSY' '2D 1H-13C HSQC 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 ZnF-Bcd1 _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 -2 1 GLY HA2 H 3.972 0.000 2 2 -2 1 GLY HA3 H 3.972 0.000 2 3 -2 1 GLY CA C 43.514 0.000 1 4 -1 2 PRO HA H 4.455 0.002 1 5 -1 2 PRO HB2 H 2.258 0.003 1 6 -1 2 PRO HB3 H 1.84 0.005 1 7 -1 2 PRO HG2 H 1.994 0.003 1 8 -1 2 PRO HG3 H 1.921 0.003 1 9 -1 2 PRO HD2 H 3.558 0.002 2 10 -1 2 PRO HD3 H 3.558 0.002 2 11 -1 2 PRO CA C 63.062 0.024 1 12 -1 2 PRO CB C 32.19 0.104 1 13 -1 2 PRO CG C 26.959 0.087 1 14 -1 2 PRO CD C 49.744 0.043 1 15 0 3 HIS HA H 4.421 0.003 1 16 0 3 HIS HB2 H 2.696 0.003 1 17 0 3 HIS HB3 H 2.56 0.005 1 18 0 3 HIS CA C 56.01 0.000 1 19 0 3 HIS CB C 42.175 0.019 1 20 1 4 MET HA H 4.362 0.002 1 21 1 4 MET HB2 H 2.024 0.007 1 22 1 4 MET HB3 H 1.951 0.007 1 23 1 4 MET HG2 H 2.541 0.007 1 24 1 4 MET HG3 H 2.48 0.006 1 25 1 4 MET HE H 2.083 0.002 1 26 1 4 MET CA C 55.761 0.037 1 27 1 4 MET CB C 33.104 0.011 1 28 1 4 MET CG C 31.976 0.057 1 29 1 4 MET CE C 16.964 0.010 1 30 2 5 ALA H H 8.359 0.001 1 31 2 5 ALA HA H 4.329 0.004 1 32 2 5 ALA HB H 1.365 0.003 1 33 2 5 ALA CA C 52.775 0.052 1 34 2 5 ALA CB C 19.432 0.023 1 35 2 5 ALA N N 124.722 0.000 1 36 3 6 VAL H H 8.061 0.006 1 37 3 6 VAL HA H 4.225 0.006 1 38 3 6 VAL HB H 2.264 0.004 1 39 3 6 VAL HG1 H 0.925 0.002 2 40 3 6 VAL HG2 H 0.853 0.005 2 41 3 6 VAL C C 177.531 0.000 1 42 3 6 VAL CA C 62.086 0.084 1 43 3 6 VAL CB C 32.177 0.068 1 44 3 6 VAL CG1 C 20.351 0.092 1 45 3 6 VAL CG2 C 21.552 0.058 1 46 3 6 VAL N N 117.243 0.027 1 47 4 7 LEU H H 7.82 0.009 1 48 4 7 LEU HA H 4.42 0.004 1 49 4 7 LEU HB2 H 1.68 0.002 1 50 4 7 LEU HB3 H 1.051 0.008 1 51 4 7 LEU HG H 1.592 0.006 1 52 4 7 LEU HD1 H 0.815 0.005 2 53 4 7 LEU HD2 H 0.544 0.004 2 54 4 7 LEU C C 175.402 0.000 1 55 4 7 LEU CA C 54.331 0.057 1 56 4 7 LEU CB C 43.477 0.043 1 57 4 7 LEU CG C 26.807 0.076 1 58 4 7 LEU CD1 C 25.17 0.081 1 59 4 7 LEU CD2 C 22.316 0.064 1 60 4 7 LEU N N 123.475 0.034 1 61 5 8 CYS H H 8.681 0.006 1 62 5 8 CYS HA H 3.986 0.010 1 63 5 8 CYS HB2 H 3.474 0.004 1 64 5 8 CYS HB3 H 2.941 0.004 1 65 5 8 CYS C C 176.369 0.000 1 66 5 8 CYS CA C 60.16 0.126 1 67 5 8 CYS CB C 32.053 0.030 1 68 5 8 CYS N N 121.211 0.021 1 69 6 9 GLY H H 9.517 0.007 1 70 6 9 GLY HA2 H 4.21 0.004 1 71 6 9 GLY HA3 H 3.842 0.003 1 72 6 9 GLY C C 177.243 0.000 1 73 6 9 GLY CA C 46.488 0.009 1 74 6 9 GLY N N 117.703 0.023 1 75 7 10 VAL H H 9.173 0.004 1 76 7 10 VAL HA H 4.173 0.004 1 77 7 10 VAL HB H 2.273 0.005 1 78 7 10 VAL HG1 H 1.029 0.005 2 79 7 10 VAL HG2 H 0.955 0.002 2 80 7 10 VAL C C 173.473 0.000 1 81 7 10 VAL CA C 64.787 0.075 1 82 7 10 VAL CB C 32.701 0.062 1 83 7 10 VAL CG1 C 21.612 0.056 1 84 7 10 VAL CG2 C 21.539 0.045 1 85 7 10 VAL N N 122.967 0.014 1 86 8 11 CYS H H 8.515 0.003 1 87 8 11 CYS HA H 4.811 0.003 1 88 8 11 CYS HB2 H 3.129 0.005 1 89 8 11 CYS HB3 H 2.977 0.006 1 90 8 11 CYS C C 176.335 0.000 1 91 8 11 CYS CA C 59.518 0.076 1 92 8 11 CYS CB C 32.011 0.032 1 93 8 11 CYS N N 118.853 0.019 1 94 9 12 GLY H H 7.39 0.004 1 95 9 12 GLY HA2 H 4.096 0.003 2 96 9 12 GLY HA3 H 4.096 0.003 2 97 9 12 GLY C C 177.026 0.000 1 98 9 12 GLY CA C 46.906 0.060 1 99 9 12 GLY N N 110.571 0.013 1 100 10 13 ILE H H 8.094 0.003 1 101 10 13 ILE HA H 4.533 0.006 1 102 10 13 ILE HB H 2.097 0.006 1 103 10 13 ILE HG12 H 1.522 0.005 1 104 10 13 ILE HG13 H 1.167 0.005 1 105 10 13 ILE HG2 H 0.962 0.006 1 106 10 13 ILE HD1 H 0.897 0.004 1 107 10 13 ILE C C 173.968 0.000 1 108 10 13 ILE CA C 62.354 0.062 1 109 10 13 ILE CB C 40.93 0.038 1 110 10 13 ILE CG1 C 27.205 0.047 1 111 10 13 ILE CG2 C 17.696 0.098 1 112 10 13 ILE CD1 C 13.389 0.036 1 113 10 13 ILE N N 115.63 0.036 1 114 11 14 LYS HA H 4.635 0.000 1 115 11 14 LYS HB2 H 1.855 0.003 2 116 11 14 LYS HB3 H 1.855 0.003 2 117 11 14 LYS HG2 H 1.569 0.008 1 118 11 14 LYS HG3 H 1.495 0.005 1 119 11 14 LYS HD2 H 1.922 0.005 2 120 11 14 LYS HD3 H 1.922 0.005 2 121 11 14 LYS HE2 H 3.083 0.004 2 122 11 14 LYS HE3 H 3.083 0.004 2 123 11 14 LYS CA C 54.727 0.088 1 124 11 14 LYS CB C 28.997 0.044 1 125 11 14 LYS CG C 25.574 0.037 1 126 11 14 LYS CD C 35.734 0.034 1 127 11 14 LYS CE C 42.445 0.046 1 128 12 15 GLU H H 8.729 0.013 1 129 12 15 GLU HA H 4.316 0.004 1 130 12 15 GLU HB2 H 1.901 0.007 2 131 12 15 GLU HB3 H 1.901 0.007 2 132 12 15 GLU HG2 H 2.258 0.005 2 133 12 15 GLU HG3 H 2.258 0.005 2 134 12 15 GLU C C 175.309 0.000 1 135 12 15 GLU CA C 57.059 0.062 1 136 12 15 GLU CB C 30.517 0.013 1 137 12 15 GLU CG C 36.723 0.029 1 138 12 15 GLU N N 122.371 0.020 1 139 13 16 PHE H H 8.407 0.005 1 140 13 16 PHE HA H 3.964 0.008 1 141 13 16 PHE HB2 H 3.021 0.005 1 142 13 16 PHE HB3 H 2.573 0.013 1 143 13 16 PHE HD1 H 7.182 0.003 3 144 13 16 PHE HD2 H 7.182 0.003 3 145 13 16 PHE HE1 H 7.18 0.007 3 146 13 16 PHE HE2 H 7.18 0.007 3 147 13 16 PHE C C 176.102 0.000 1 148 13 16 PHE CA C 57.624 0.076 1 149 13 16 PHE CB C 39.665 0.041 1 150 13 16 PHE CD1 C 132.823 0.000 1 151 13 16 PHE CE1 C 130.901 0.000 1 152 13 16 PHE N N 120.479 0.024 1 153 14 17 LYS H H 8.636 0.007 1 154 14 17 LYS HA H 3.918 0.006 1 155 14 17 LYS HB2 H 1.113 0.006 2 156 14 17 LYS HB3 H 1.113 0.006 2 157 14 17 LYS HG2 H 1.009 0.004 1 158 14 17 LYS HG3 H 0.863 0.004 1 159 14 17 LYS HD2 H 1.473 0.002 2 160 14 17 LYS HD3 H 1.473 0.002 2 161 14 17 LYS HE2 H 2.87 0.006 2 162 14 17 LYS HE3 H 2.87 0.006 2 163 14 17 LYS C C 172.532 0.000 1 164 14 17 LYS CA C 56.717 0.057 1 165 14 17 LYS CB C 36.794 0.045 1 166 14 17 LYS CG C 24.452 0.048 1 167 14 17 LYS CD C 28.9 0.027 1 168 14 17 LYS CE C 42.206 0.017 1 169 14 17 LYS N N 119.32 0.025 1 170 15 18 TYR H H 8.483 0.003 1 171 15 18 TYR HA H 4.962 0.005 1 172 15 18 TYR HB2 H 3.05 0.005 1 173 15 18 TYR HB3 H 2.873 0.005 1 174 15 18 TYR HD1 H 6.97 0.006 3 175 15 18 TYR HD2 H 6.97 0.006 3 176 15 18 TYR HE1 H 6.684 0.005 3 177 15 18 TYR HE2 H 6.684 0.005 3 178 15 18 TYR C C 174.48 0.000 1 179 15 18 TYR CA C 56.477 0.043 1 180 15 18 TYR CB C 41.109 0.036 1 181 15 18 TYR CD1 C 133.512 0.031 1 182 15 18 TYR CE1 C 117.655 0.053 1 183 15 18 TYR N N 119.016 0.020 1 184 16 19 LYS H H 8.561 0.003 1 185 16 19 LYS HA H 4.86 0.003 1 186 16 19 LYS HB2 H 1.562 0.010 2 187 16 19 LYS HB3 H 1.562 0.010 2 188 16 19 LYS HG2 H 1.263 0.006 1 189 16 19 LYS HG3 H 1.131 0.006 1 190 16 19 LYS HD2 H 1.591 0.003 2 191 16 19 LYS HD3 H 1.591 0.003 2 192 16 19 LYS HE2 H 2.847 0.015 2 193 16 19 LYS HE3 H 2.847 0.015 2 194 16 19 LYS C C 174.626 0.000 1 195 16 19 LYS CA C 54.979 0.043 1 196 16 19 LYS CB C 35.614 0.031 1 197 16 19 LYS CG C 24.969 0.054 1 198 16 19 LYS CD C 29.624 0.053 1 199 16 19 LYS CE C 42.12 0.077 1 200 16 19 LYS N N 120.639 0.013 1 201 17 20 CYS H H 8.61 0.003 1 202 17 20 CYS HA H 4.614 0.011 1 203 17 20 CYS HB2 H 3.116 0.013 2 204 17 20 CYS HB3 H 3.116 0.013 2 205 17 20 CYS C C 175.6 0.000 1 206 17 20 CYS CA C 56.578 0.261 1 207 17 20 CYS CB C 30.532 0.021 1 208 17 20 CYS N N 129.851 0.020 1 209 18 21 PRO HA H 4.365 0.004 1 210 18 21 PRO HB2 H 2.376 0.003 1 211 18 21 PRO HB3 H 1.907 0.006 1 212 18 21 PRO HG2 H 2.123 0.004 1 213 18 21 PRO HG3 H 2.013 0.003 1 214 18 21 PRO HD2 H 4.092 0.003 2 215 18 21 PRO HD3 H 4.092 0.003 2 216 18 21 PRO CA C 64.307 0.070 1 217 18 21 PRO CB C 32.521 0.050 1 218 18 21 PRO CG C 27.458 0.040 1 219 18 21 PRO CD C 51.358 0.038 1 220 19 22 ARG H H 8.517 0.004 1 221 19 22 ARG HA H 4.286 0.005 1 222 19 22 ARG HB2 H 1.677 0.004 1 223 19 22 ARG HB3 H 1.579 0.004 1 224 19 22 ARG HG2 H 1.56 0.005 2 225 19 22 ARG HG3 H 1.56 0.005 2 226 19 22 ARG HD2 H 3.469 0.005 1 227 19 22 ARG HD3 H 3.326 0.004 1 228 19 22 ARG C C 176.802 0.000 1 229 19 22 ARG CA C 57.648 0.058 1 230 19 22 ARG CB C 31.745 0.061 1 231 19 22 ARG CG C 27.944 0.058 1 232 19 22 ARG CD C 43.075 0.021 1 233 19 22 ARG N N 118.939 0.017 1 234 20 23 CYS H H 7.821 0.005 1 235 20 23 CYS HA H 4.973 0.003 1 236 20 23 CYS HB2 H 3.296 0.005 1 237 20 23 CYS HB3 H 2.802 0.004 1 238 20 23 CYS C C 176.205 0.000 1 239 20 23 CYS CA C 58.642 0.053 1 240 20 23 CYS CB C 32.047 0.014 1 241 20 23 CYS N N 117.499 0.023 1 242 21 24 LEU H H 7.899 0.004 1 243 21 24 LEU HA H 4.107 0.003 1 244 21 24 LEU HB2 H 2.116 0.003 1 245 21 24 LEU HB3 H 1.58 0.005 1 246 21 24 LEU HG H 1.411 0.004 1 247 21 24 LEU HD1 H 0.852 0.005 2 248 21 24 LEU HD2 H 0.797 0.005 2 249 21 24 LEU C C 175.579 0.000 1 250 21 24 LEU CA C 57.136 0.031 1 251 21 24 LEU CB C 38.886 0.019 1 252 21 24 LEU CG C 27.57 0.089 1 253 21 24 LEU CD1 C 25.067 0.089 1 254 21 24 LEU CD2 C 22.768 0.070 1 255 21 24 LEU N N 117.65 0.017 1 256 22 25 VAL H H 8.285 0.002 1 257 22 25 VAL HA H 3.73 0.003 1 258 22 25 VAL HB H 1.45 0.006 1 259 22 25 VAL HG1 H 0.999 0.008 2 260 22 25 VAL HG2 H 0.341 0.005 2 261 22 25 VAL C C 176.347 0.000 1 262 22 25 VAL CA C 65.062 0.037 1 263 22 25 VAL CB C 31.549 0.066 1 264 22 25 VAL CG1 C 24.648 0.071 1 265 22 25 VAL CG2 C 20.227 0.049 1 266 22 25 VAL N N 123.023 0.026 1 267 23 26 GLN H H 8.579 0.004 1 268 23 26 GLN HA H 5.193 0.004 1 269 23 26 GLN HB2 H 1.679 0.006 1 270 23 26 GLN HB3 H 1.539 0.005 1 271 23 26 GLN HG2 H 2.2 0.003 1 272 23 26 GLN HG3 H 1.696 0.007 1 273 23 26 GLN HE21 H 6.382 0.008 1 274 23 26 GLN C C 175.193 0.000 1 275 23 26 GLN CA C 54.051 0.032 1 276 23 26 GLN CB C 29.549 0.071 1 277 23 26 GLN CG C 34.209 0.043 1 278 23 26 GLN N N 128.514 0.028 1 279 23 26 GLN NE2 N 109.282 0.046 1 280 24 27 THR H H 9.234 0.002 1 281 24 27 THR HA H 6.627 0.004 1 282 24 27 THR HB H 4.333 0.004 1 283 24 27 THR HG2 H 1.015 0.006 1 284 24 27 THR C C 175.958 0.000 1 285 24 27 THR CA C 59.429 0.044 1 286 24 27 THR CB C 73.998 0.048 1 287 24 27 THR CG2 C 22.667 0.059 1 288 24 27 THR N N 112.072 0.010 1 289 25 28 CYS H H 9.478 0.002 1 290 25 28 CYS HA H 4.771 0.006 1 291 25 28 CYS HB2 H 3.203 0.005 1 292 25 28 CYS HB3 H 2.677 0.005 1 293 25 28 CYS C C 177.213 0.000 1 294 25 28 CYS CA C 60.01 0.261 1 295 25 28 CYS CB C 35.179 0.026 1 296 25 28 CYS N N 121.322 0.015 1 297 26 29 SER H H 7.421 0.003 1 298 26 29 SER HA H 5.045 0.004 1 299 26 29 SER HB2 H 4.41 0.002 1 300 26 29 SER HB3 H 4.313 0.003 1 301 26 29 SER C C 174.806 0.000 1 302 26 29 SER CA C 57.56 0.061 1 303 26 29 SER CB C 64.875 0.046 1 304 26 29 SER N N 111.216 0.018 1 305 27 30 LEU HA H 4.019 0.004 1 306 27 30 LEU HB2 H 1.766 0.005 1 307 27 30 LEU HB3 H 1.587 0.005 1 308 27 30 LEU HG H 1.643 0.005 1 309 27 30 LEU HD1 H 0.914 0.002 2 310 27 30 LEU HD2 H 0.703 0.003 2 311 27 30 LEU CA C 57.797 0.021 1 312 27 30 LEU CB C 40.998 0.018 1 313 27 30 LEU CG C 27.26 0.032 1 314 27 30 LEU CD1 C 24.339 0.063 1 315 27 30 LEU CD2 C 23.319 0.078 1 316 28 31 GLU H H 8.875 0.003 1 317 28 31 GLU HA H 4.039 0.003 1 318 28 31 GLU HB2 H 2.227 0.004 1 319 28 31 GLU HB3 H 2.005 0.005 1 320 28 31 GLU HG2 H 2.461 0.009 1 321 28 31 GLU HG3 H 2.282 0.004 1 322 28 31 GLU C C 179.56 0.000 1 323 28 31 GLU CA C 60.929 0.022 1 324 28 31 GLU CB C 28.926 0.028 1 325 28 31 GLU CG C 36.901 0.017 1 326 28 31 GLU N N 119.798 0.018 1 327 29 32 CYS H H 8.116 0.003 1 328 29 32 CYS HA H 4.249 0.005 1 329 29 32 CYS HB2 H 3.018 0.005 1 330 29 32 CYS HB3 H 2.856 0.004 1 331 29 32 CYS C C 179.893 0.000 1 332 29 32 CYS CA C 66.081 0.056 1 333 29 32 CYS CB C 30.949 0.028 1 334 29 32 CYS N N 120.451 0.012 1 335 30 33 SER H H 8.666 0.004 1 336 30 33 SER HA H 4.247 0.003 1 337 30 33 SER HB2 H 4.135 0.004 1 338 30 33 SER HB3 H 4.014 0.004 1 339 30 33 SER C C 178.198 0.000 1 340 30 33 SER CA C 63.184 0.079 1 341 30 33 SER CB C 62.658 0.105 1 342 30 33 SER N N 117.222 0.024 1 343 31 34 LYS H H 8.541 0.005 1 344 31 34 LYS HA H 3.991 0.004 1 345 31 34 LYS HB2 H 1.981 0.004 2 346 31 34 LYS HB3 H 1.981 0.004 2 347 31 34 LYS HG2 H 1.608 0.003 1 348 31 34 LYS HG3 H 1.439 0.004 1 349 31 34 LYS HD2 H 1.685 0.002 2 350 31 34 LYS HD3 H 1.685 0.002 2 351 31 34 LYS HE2 H 2.937 0.006 2 352 31 34 LYS HE3 H 2.937 0.006 2 353 31 34 LYS C C 177.28 0.000 1 354 31 34 LYS CA C 60.302 0.094 1 355 31 34 LYS CB C 32.209 0.053 1 356 31 34 LYS CG C 25.557 0.066 1 357 31 34 LYS CD C 29.606 0.009 1 358 31 34 LYS CE C 42.209 0.003 1 359 31 34 LYS N N 122.734 0.023 1 360 32 35 LYS H H 7.932 0.005 1 361 32 35 LYS HA H 4.134 0.004 1 362 32 35 LYS HB2 H 2.02 0.004 1 363 32 35 LYS HB3 H 1.929 0.007 1 364 32 35 LYS HG2 H 1.614 0.005 1 365 32 35 LYS HG3 H 1.442 0.005 1 366 32 35 LYS HD2 H 1.671 0.014 2 367 32 35 LYS HD3 H 1.671 0.014 2 368 32 35 LYS HE2 H 2.949 0.003 2 369 32 35 LYS HE3 H 2.949 0.003 2 370 32 35 LYS C C 179.333 0.000 1 371 32 35 LYS CA C 59.299 0.047 1 372 32 35 LYS CB C 32.593 0.027 1 373 32 35 LYS CG C 25.748 0.049 1 374 32 35 LYS CD C 29.383 0.010 1 375 32 35 LYS CE C 42.29 0.000 1 376 32 35 LYS N N 119.963 0.019 1 377 33 36 HIS H H 8.426 0.003 1 378 33 36 HIS HA H 4.302 0.006 1 379 33 36 HIS HB2 H 3.369 0.013 1 380 33 36 HIS HB3 H 3.147 0.015 1 381 33 36 HIS HD2 H 7.059 0.046 1 382 33 36 HIS HE1 H 8.033 0.002 1 383 33 36 HIS C C 178.772 0.000 1 384 33 36 HIS CA C 58.398 0.055 1 385 33 36 HIS CB C 27.396 0.015 1 386 33 36 HIS CD2 C 120.098 0.030 1 387 33 36 HIS CE1 C 141.034 0.035 1 388 33 36 HIS N N 118.699 0.026 1 389 33 36 HIS ND1 N 216.421 0.015 1 390 33 36 HIS NE2 N 174.615 0.029 1 391 34 37 LYS H H 7.42 0.005 1 392 34 37 LYS HA H 3.638 0.003 1 393 34 37 LYS HB2 H 1.9 0.004 2 394 34 37 LYS HB3 H 1.9 0.004 2 395 34 37 LYS HG2 H 1.659 0.004 1 396 34 37 LYS HG3 H 1.205 0.009 1 397 34 37 LYS HD2 H 1.673 0.005 2 398 34 37 LYS HD3 H 1.673 0.005 2 399 34 37 LYS HE2 H 2.945 0.002 2 400 34 37 LYS HE3 H 2.945 0.002 2 401 34 37 LYS CA C 60.169 0.053 1 402 34 37 LYS CB C 32.235 0.058 1 403 34 37 LYS CG C 25.415 0.057 1 404 34 37 LYS CD C 29.801 0.049 1 405 34 37 LYS CE C 42.215 0.008 1 406 34 37 LYS N N 118.268 0.025 1 407 35 38 THR HA H 4.106 0.003 1 408 35 38 THR HB H 4.173 0.006 1 409 35 38 THR HG2 H 1.257 0.004 1 410 35 38 THR CA C 64.364 0.046 1 411 35 38 THR CB C 69.192 0.026 1 412 35 38 THR CG2 C 22.056 0.037 1 413 36 39 ARG HA H 4.05 0.003 1 414 36 39 ARG HB2 H 1.86 0.013 2 415 36 39 ARG HB3 H 1.86 0.013 2 416 36 39 ARG HG2 H 1.83 0.006 1 417 36 39 ARG HG3 H 1.647 0.006 1 418 36 39 ARG HD2 H 3.318 0.005 1 419 36 39 ARG HD3 H 3.01 0.004 1 420 36 39 ARG CA C 59.034 0.040 1 421 36 39 ARG CB C 31.467 0.055 1 422 36 39 ARG CG C 26.104 0.037 1 423 36 39 ARG CD C 43.861 0.070 1 424 37 40 ASP H H 8.011 0.003 1 425 37 40 ASP HA H 4.786 0.003 1 426 37 40 ASP HB2 H 2.922 0.006 1 427 37 40 ASP HB3 H 2.56 0.006 1 428 37 40 ASP C C 177.616 0.000 1 429 37 40 ASP CA C 54.135 0.041 1 430 37 40 ASP CB C 40.36 0.094 1 431 37 40 ASP N N 113.984 0.020 1 432 38 41 ASN H H 7.474 0.006 1 433 38 41 ASN HA H 4.342 0.003 1 434 38 41 ASN HB2 H 3.072 0.005 1 435 38 41 ASN HB3 H 2.668 0.006 1 436 38 41 ASN HD21 H 7.479 0.004 1 437 38 41 ASN HD22 H 6.736 0.002 1 438 38 41 ASN C C 175.772 0.000 1 439 38 41 ASN CA C 54.024 0.033 1 440 38 41 ASN CB C 37.225 0.044 1 441 38 41 ASN N N 117.891 0.014 1 442 38 41 ASN ND2 N 111.992 0.015 1 443 39 42 CYS H H 7.696 0.003 1 444 39 42 CYS HA H 4.511 0.008 1 445 39 42 CYS HB2 H 2.456 0.005 1 446 39 42 CYS HB3 H 2.239 0.003 1 447 39 42 CYS C C 173.534 0.000 1 448 39 42 CYS CA C 58.346 0.074 1 449 39 42 CYS CB C 30.842 0.029 1 450 39 42 CYS N N 120.336 0.017 1 451 40 43 SER H H 8.471 0.013 1 452 40 43 SER HA H 4.306 0.006 1 453 40 43 SER HB2 H 3.97 0.005 1 454 40 43 SER HB3 H 3.904 0.009 1 455 40 43 SER C C 175.553 0.000 1 456 40 43 SER CA C 59.143 0.051 1 457 40 43 SER CB C 64.057 0.020 1 458 40 43 SER N N 121.737 0.033 1 459 41 44 GLY HA2 H 4.098 0.004 1 460 41 44 GLY HA3 H 3.954 0.004 1 461 41 44 GLY CA C 45.91 0.009 1 462 42 45 GLN H H 8.011 0.002 1 463 42 45 GLN HA H 4.554 0.004 1 464 42 45 GLN HB2 H 2.058 0.006 1 465 42 45 GLN HB3 H 1.9 0.004 1 466 42 45 GLN HG2 H 2.311 0.004 2 467 42 45 GLN HG3 H 2.311 0.004 2 468 42 45 GLN HE21 H 7.432 0.004 1 469 42 45 GLN HE22 H 6.8 0.003 1 470 42 45 GLN C C 173.004 0.000 1 471 42 45 GLN CA C 55.08 0.033 1 472 42 45 GLN CB C 30.613 0.049 1 473 42 45 GLN CG C 33.572 0.051 1 474 42 45 GLN N N 118.668 0.011 1 475 42 45 GLN NE2 N 111.934 0.002 1 476 43 46 THR HB H 4.214 0.004 1 477 43 46 THR HG2 H 1.136 0.003 1 478 43 46 THR CB C 69.631 0.060 1 479 43 46 THR CG2 C 21.749 0.024 1 480 44 47 HIS CA C 55.501 0.039 1 481 44 47 HIS CB C 30.54 0.000 1 482 45 48 ASP H H 8.156 0.017 1 483 45 48 ASP C C 173.797 0.000 1 484 45 48 ASP CA C 56.043 0.000 1 485 45 48 ASP N N 127.049 0.038 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D HNCACB' '3D HCCH-TOCSY' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ZnF-Bcd1 _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 2 PRO HA H 4.295 0.001 1 2 -1 2 PRO HB2 H 2.106 0.001 1 3 -1 2 PRO HB3 H 1.682 0.001 1 4 -1 2 PRO HG2 H 1.827 0.014 1 5 -1 2 PRO HG3 H 1.769 0.002 1 6 -1 2 PRO HD2 H 3.403 0.000 2 7 -1 2 PRO HD3 H 3.403 0.000 2 8 -1 2 PRO C C 176.35 0.000 1 9 -1 2 PRO CA C 62.802 0.038 1 10 -1 2 PRO CB C 32.094 0.058 1 11 -1 2 PRO CG C 26.848 0.059 1 12 -1 2 PRO CD C 49.541 0.020 1 13 0 3 HIS H H 8.386 0.001 1 14 0 3 HIS HA H 4.266 0.000 1 15 0 3 HIS HB2 H 2.559 0.000 1 16 0 3 HIS HB3 H 2.408 0.000 1 17 0 3 HIS C C 174.99 0.000 1 18 0 3 HIS CA C 56.012 0.142 1 19 0 3 HIS CB C 30.12 0.000 1 20 0 3 HIS N N 120.179 0.020 1 21 1 4 MET H H 8.097 0.001 1 22 1 4 MET HA H 4.488 0.000 1 23 1 4 MET HB2 H 1.772 0.000 2 24 1 4 MET HB3 H 1.772 0.000 2 25 1 4 MET HG2 H 1.418 0.000 1 26 1 4 MET HG3 H 1.328 0.000 1 27 1 4 MET HE H 1.924 0.001 1 28 1 4 MET C C 175.692 0.000 1 29 1 4 MET CA C 55.436 0.070 1 30 1 4 MET CB C 32.65 0.000 1 31 1 4 MET CG C 25.415 0.000 1 32 1 4 MET CE C 16.744 0.011 1 33 1 4 MET N N 122.497 0.008 1 34 2 5 ALA H H 8.313 0.004 1 35 2 5 ALA HA H 4.162 0.002 1 36 2 5 ALA HB H 1.203 0.005 1 37 2 5 ALA C C 177.349 0.000 1 38 2 5 ALA CA C 52.534 0.019 1 39 2 5 ALA CB C 19.221 0.079 1 40 2 5 ALA N N 125.056 0.013 1 41 3 6 VAL H H 8.067 0.007 1 42 3 6 VAL HB H 2.108 0.004 1 43 3 6 VAL HG2 H 0.69 0.001 1 44 3 6 VAL C C 175.29 0.000 1 45 3 6 VAL CA C 62.001 0.015 1 46 3 6 VAL CB C 32.104 0.039 1 47 3 6 VAL CG2 C 21.352 0.003 1 48 3 6 VAL N N 118.206 0.028 1 49 4 7 LEU H H 7.822 0.008 1 50 4 7 LEU HA H 4.258 0.007 1 51 4 7 LEU HB2 H 1.535 0.002 1 52 4 7 LEU HB3 H 0.861 0.003 1 53 4 7 LEU HG H 1.443 0.003 1 54 4 7 LEU HD1 H 0.659 0.004 1 55 4 7 LEU HD2 H 0.38 0.009 1 56 4 7 LEU C C 175.29 0.000 1 57 4 7 LEU CA C 54.091 0.019 1 58 4 7 LEU CB C 43.148 0.028 1 59 4 7 LEU CG C 26.497 0.000 1 60 4 7 LEU CD1 C 24.974 0.049 1 61 4 7 LEU CD2 C 22.044 0.033 1 62 4 7 LEU N N 123.729 0.032 1 63 5 8 CYS H H 8.54 0.005 1 64 5 8 CYS HA H 3.793 0.011 1 65 5 8 CYS HB2 H 3.324 0.011 1 66 5 8 CYS HB3 H 2.796 0.011 1 67 5 8 CYS C C 177.081 0.000 1 68 5 8 CYS CA C 59.794 0.040 1 69 5 8 CYS CB C 31.932 0.118 1 70 5 8 CYS N N 120.753 0.000 1 71 6 9 GLY H H 9.429 0.006 1 72 6 9 GLY HA2 H 4.057 0.005 1 73 6 9 GLY HA3 H 3.714 0.002 1 74 6 9 GLY C C 173.316 0.000 1 75 6 9 GLY CA C 46.302 0.051 1 76 6 9 GLY N N 117.661 0.021 1 77 7 10 VAL H H 9.029 0.005 1 78 7 10 VAL HA H 4.029 0.004 1 79 7 10 VAL HB H 2.101 0.006 1 80 7 10 VAL HG1 H 0.87 0.003 1 81 7 10 VAL HG2 H 0.795 0.002 1 82 7 10 VAL C C 176.172 0.000 1 83 7 10 VAL CA C 64.544 0.050 1 84 7 10 VAL CB C 32.697 0.049 1 85 7 10 VAL CG1 C 21.598 0.029 1 86 7 10 VAL CG2 C 21.397 0.031 1 87 7 10 VAL N N 122.739 0.020 1 88 8 11 CYS H H 8.371 0.006 1 89 8 11 CYS HA H 4.657 0.004 1 90 8 11 CYS HB2 H 2.973 0.006 1 91 8 11 CYS HB3 H 2.831 0.011 1 92 8 11 CYS C C 176.875 0.000 1 93 8 11 CYS CA C 59.349 0.022 1 94 8 11 CYS CB C 31.791 0.054 1 95 8 11 CYS N N 118.652 0.012 1 96 9 12 GLY H H 7.252 0.004 1 97 9 12 GLY HA2 H 3.943 0.005 2 98 9 12 GLY HA3 H 3.943 0.005 2 99 9 12 GLY C C 176.875 0.000 1 100 9 12 GLY CA C 46.747 0.037 1 101 9 12 GLY N N 110.476 0.035 1 102 10 13 ILE H H 7.955 0.007 1 103 10 13 ILE HA H 4.378 0.003 1 104 10 13 ILE HB H 1.945 0.003 1 105 10 13 ILE HG12 H 1.366 0.005 1 106 10 13 ILE HG13 H 0.997 0.004 1 107 10 13 ILE HG2 H 0.812 0.010 1 108 10 13 ILE HD1 H 0.741 0.005 1 109 10 13 ILE C C 175.519 0.000 1 110 10 13 ILE CA C 62.165 0.053 1 111 10 13 ILE CB C 40.817 0.018 1 112 10 13 ILE CG1 C 26.96 0.042 1 113 10 13 ILE CG2 C 17.524 0.031 1 114 10 13 ILE CD1 C 13.313 0.025 1 115 10 13 ILE N N 115.299 0.019 1 116 11 14 LYS H H 8.004 0.006 1 117 11 14 LYS HA H 4.429 0.004 1 118 11 14 LYS HB2 H 2.148 0.004 2 119 11 14 LYS HB3 H 2.148 0.004 2 120 11 14 LYS HG2 H 1.892 0.004 1 121 11 14 LYS HG3 H 1.723 0.004 1 122 11 14 LYS C C 175.168 0.000 1 123 11 14 LYS CA C 54.647 0.087 1 124 11 14 LYS CB C 33.25 0.032 1 125 11 14 LYS CG C 30.568 0.037 1 126 11 14 LYS N N 125.387 0.032 1 127 12 15 GLU H H 8.683 0.015 1 128 12 15 GLU HA H 4.16 0.004 1 129 12 15 GLU HB2 H 2.11 0.006 2 130 12 15 GLU HB3 H 2.11 0.006 2 131 12 15 GLU HG2 H 1.748 0.004 2 132 12 15 GLU HG3 H 1.748 0.004 2 133 12 15 GLU C C 176.094 0.000 1 134 12 15 GLU CA C 56.786 0.038 1 135 12 15 GLU CB C 36.521 0.045 1 136 12 15 GLU CG C 30.051 0.031 1 137 12 15 GLU N N 122.336 0.013 1 138 13 16 PHE H H 8.322 0.008 1 139 13 16 PHE HA H 3.756 0.004 1 140 13 16 PHE HB2 H 2.862 0.007 1 141 13 16 PHE HB3 H 2.418 0.008 1 142 13 16 PHE HD1 H 7.025 0.007 3 143 13 16 PHE HD2 H 7.025 0.007 3 144 13 16 PHE HE1 H 7.016 0.000 3 145 13 16 PHE HE2 H 7.016 0.000 3 146 13 16 PHE C C 176.094 0.000 1 147 13 16 PHE CA C 57.473 0.044 1 148 13 16 PHE CB C 39.433 0.075 1 149 13 16 PHE CD1 C 132.403 0.017 1 150 13 16 PHE CE1 C 131.065 0.000 1 151 13 16 PHE N N 120.547 0.026 1 152 14 17 LYS H H 8.526 0.006 1 153 14 17 LYS HA H 3.757 0.002 1 154 14 17 LYS HB2 H 0.959 0.004 2 155 14 17 LYS HB3 H 0.959 0.004 2 156 14 17 LYS HG2 H 0.845 0.006 1 157 14 17 LYS HG3 H 0.684 0.007 1 158 14 17 LYS HD2 H 1.317 0.006 2 159 14 17 LYS HD3 H 1.317 0.006 2 160 14 17 LYS HE2 H 2.708 0.002 2 161 14 17 LYS HE3 H 2.708 0.002 2 162 14 17 LYS C C 174.342 0.000 1 163 14 17 LYS CA C 56.46 0.048 1 164 14 17 LYS CB C 36.608 0.043 1 165 14 17 LYS CG C 24.276 0.022 1 166 14 17 LYS CD C 28.758 0.011 1 167 14 17 LYS CE C 41.959 0.044 1 168 14 17 LYS N N 119.109 0.037 1 169 15 18 TYR H H 8.384 0.009 1 170 15 18 TYR HA H 4.802 0.009 1 171 15 18 TYR HB2 H 2.899 0.006 1 172 15 18 TYR HB3 H 2.719 0.004 1 173 15 18 TYR HD1 H 6.813 0.007 3 174 15 18 TYR HD2 H 6.813 0.007 3 175 15 18 TYR HE1 H 6.523 0.009 3 176 15 18 TYR HE2 H 6.523 0.009 3 177 15 18 TYR C C 174.371 0.000 1 178 15 18 TYR CA C 56.384 0.044 1 179 15 18 TYR CB C 40.904 0.047 1 180 15 18 TYR CD1 C 133.245 0.040 1 181 15 18 TYR CE1 C 117.499 0.022 1 182 15 18 TYR N N 119.067 0.035 1 183 16 19 LYS H H 8.511 0.003 1 184 16 19 LYS HA H 4.544 0.003 1 185 16 19 LYS HB2 H 1.416 0.009 2 186 16 19 LYS HB3 H 1.416 0.009 2 187 16 19 LYS HG2 H 1.089 0.003 1 188 16 19 LYS HG3 H 0.958 0.004 1 189 16 19 LYS HD2 H 1.44 0.002 2 190 16 19 LYS HD3 H 1.44 0.002 2 191 16 19 LYS HE2 H 2.69 0.009 2 192 16 19 LYS HE3 H 2.69 0.009 2 193 16 19 LYS C C 174.371 0.000 1 194 16 19 LYS CA C 55.159 0.225 1 195 16 19 LYS CB C 35.411 0.030 1 196 16 19 LYS CG C 24.671 0.044 1 197 16 19 LYS CD C 29.522 0.047 1 198 16 19 LYS CE C 41.825 0.073 1 199 16 19 LYS N N 120.76 0.022 1 200 17 20 CYS HA H 4.451 0.009 1 201 17 20 CYS HB2 H 2.968 0.013 2 202 17 20 CYS HB3 H 2.968 0.013 2 203 17 20 CYS CA C 56.122 0.042 1 204 17 20 CYS CB C 30.334 0.093 1 205 18 21 PRO HA H 4.202 0.002 1 206 18 21 PRO HB2 H 2.217 0.004 1 207 18 21 PRO HB3 H 1.736 0.005 1 208 18 21 PRO HG2 H 1.969 0.002 1 209 18 21 PRO HG3 H 1.859 0.002 1 210 18 21 PRO HD2 H 3.938 0.002 2 211 18 21 PRO HD3 H 3.938 0.002 2 212 18 21 PRO CA C 64.071 0.030 1 213 18 21 PRO CB C 32.33 0.030 1 214 18 21 PRO CG C 27.342 0.036 1 215 18 21 PRO CD C 51.155 0.034 1 216 19 22 ARG HA H 4.099 0.002 1 217 19 22 ARG HB2 H 1.482 0.007 1 218 19 22 ARG HB3 H 1.387 0.003 1 219 19 22 ARG HG2 H 1.383 0.001 2 220 19 22 ARG HG3 H 1.383 0.001 2 221 19 22 ARG HD2 H 3.362 0.004 1 222 19 22 ARG HD3 H 3.198 0.007 1 223 19 22 ARG C C 175.938 0.000 1 224 19 22 ARG CA C 57.497 0.055 1 225 19 22 ARG CB C 31.562 0.031 1 226 19 22 ARG CG C 27.925 0.052 1 227 19 22 ARG CD C 42.858 0.048 1 228 20 23 CYS H H 7.664 0.013 1 229 20 23 CYS HA H 4.829 0.002 1 230 20 23 CYS HB2 H 3.141 0.004 1 231 20 23 CYS HB3 H 2.661 0.003 1 232 20 23 CYS C C 175.54 0.000 1 233 20 23 CYS CA C 58.389 0.036 1 234 20 23 CYS CB C 31.862 0.028 1 235 20 23 CYS N N 117.175 0.023 1 236 21 24 LEU H H 7.747 0.013 1 237 21 24 LEU HA H 3.954 0.002 1 238 21 24 LEU HB2 H 1.969 0.002 1 239 21 24 LEU HB3 H 1.406 0.003 1 240 21 24 LEU HG H 1.243 0.004 1 241 21 24 LEU HD1 H 0.698 0.004 1 242 21 24 LEU HD2 H 0.636 0.003 1 243 21 24 LEU C C 176.162 0.000 1 244 21 24 LEU CA C 56.897 0.045 1 245 21 24 LEU CB C 38.617 0.041 1 246 21 24 LEU CG C 27.321 0.030 1 247 21 24 LEU CD1 C 24.911 0.062 1 248 21 24 LEU CD2 C 22.491 0.031 1 249 21 24 LEU N N 117.529 0.011 1 250 22 25 VAL H H 8.181 0.004 1 251 22 25 VAL HA H 3.559 0.006 1 252 22 25 VAL HB H 1.281 0.000 1 253 22 25 VAL HG1 H 0.214 0.005 1 254 22 25 VAL HG2 H 0.86 0.004 1 255 22 25 VAL C C 176.162 0.000 1 256 22 25 VAL CA C 64.951 0.022 1 257 22 25 VAL CB C 31.422 0.000 1 258 22 25 VAL CG1 C 20.199 0.014 1 259 22 25 VAL CG2 C 24.549 0.038 1 260 22 25 VAL N N 123.056 0.023 1 261 23 26 GLN H H 8.552 0.015 1 262 23 26 GLN HA H 5.077 0.005 1 263 23 26 GLN HB2 H 1.521 0.005 1 264 23 26 GLN HB3 H 1.373 0.007 1 265 23 26 GLN HG2 H 2.078 0.004 1 266 23 26 GLN HG3 H 1.524 0.003 1 267 23 26 GLN HE21 H 6.279 0.006 2 268 23 26 GLN C C 175.728 0.000 1 269 23 26 GLN CA C 53.799 0.049 1 270 23 26 GLN CB C 29.458 0.084 1 271 23 26 GLN CG C 34.181 0.059 1 272 23 26 GLN N N 128.847 0.000 1 273 23 26 GLN NE2 N 109.423 0.013 1 274 24 27 THR H H 9.081 0.007 1 275 24 27 THR HA H 6.479 0.006 1 276 24 27 THR HB H 4.175 0.003 1 277 24 27 THR HG2 H 0.868 0.002 1 278 24 27 THR C C 177.161 0.000 1 279 24 27 THR CA C 59.234 0.070 1 280 24 27 THR CB C 73.994 0.023 1 281 24 27 THR CG2 C 22.541 0.045 1 282 24 27 THR N N 111.847 0.025 1 283 25 28 CYS H H 9.336 0.004 1 284 25 28 CYS HB2 H 3.049 0.010 1 285 25 28 CYS HB3 H 2.514 0.006 1 286 25 28 CYS C C 174.594 0.000 1 287 25 28 CYS CA C 59.599 0.011 1 288 25 28 CYS CB C 35.046 0.042 1 289 25 28 CYS N N 121.048 0.024 1 290 26 29 SER H H 7.273 0.005 1 291 26 29 SER HA H 4.896 0.005 1 292 26 29 SER HB2 H 4.25 0.005 1 293 26 29 SER HB3 H 4.16 0.005 1 294 26 29 SER C C 174.594 0.000 1 295 26 29 SER CA C 57.248 0.047 1 296 26 29 SER CB C 64.667 0.040 1 297 26 29 SER N N 111.101 0.032 1 298 27 30 LEU HA H 3.859 0.004 1 299 27 30 LEU HB2 H 1.606 0.006 1 300 27 30 LEU HB3 H 1.42 0.004 1 301 27 30 LEU HG H 1.491 0.007 1 302 27 30 LEU HD1 H 0.761 0.004 1 303 27 30 LEU HD2 H 0.541 0.003 1 304 27 30 LEU C C 179.455 0.000 1 305 27 30 LEU CA C 57.589 0.050 1 306 27 30 LEU CB C 40.768 0.034 1 307 27 30 LEU CG C 25.656 0.032 1 308 27 30 LEU CD1 C 24.287 0.050 1 309 27 30 LEU CD2 C 23.064 0.026 1 310 28 31 GLU H H 8.787 0.004 1 311 28 31 GLU HA H 3.889 0.005 1 312 28 31 GLU HB2 H 2.074 0.002 1 313 28 31 GLU HB3 H 1.843 0.006 1 314 28 31 GLU HG2 H 2.306 0.006 1 315 28 31 GLU HG3 H 2.133 0.006 1 316 28 31 GLU C C 179.776 0.000 1 317 28 31 GLU CA C 60.705 0.036 1 318 28 31 GLU CB C 28.723 0.056 1 319 28 31 GLU CG C 36.713 0.017 1 320 28 31 GLU N N 119.644 0.017 1 321 29 32 CYS H H 7.989 0.006 1 322 29 32 CYS HA H 4.092 0.005 1 323 29 32 CYS HB2 H 2.865 0.006 1 324 29 32 CYS HB3 H 2.703 0.004 1 325 29 32 CYS C C 177.957 0.000 1 326 29 32 CYS CA C 65.858 0.087 1 327 29 32 CYS CB C 30.795 0.036 1 328 29 32 CYS N N 120.437 0.015 1 329 30 33 SER H H 8.584 0.006 1 330 30 33 SER C C 177.957 0.000 1 331 30 33 SER CA C 63.027 0.000 1 332 30 33 SER N N 117.103 0.036 1 333 31 34 LYS H H 8.438 0.000 1 334 31 34 LYS HA H 3.828 0.004 1 335 31 34 LYS HB2 H 1.824 0.007 2 336 31 34 LYS HB3 H 1.824 0.007 2 337 31 34 LYS HG2 H 1.454 0.007 1 338 31 34 LYS HG3 H 1.286 0.007 1 339 31 34 LYS HD2 H 1.529 0.004 2 340 31 34 LYS HD3 H 1.529 0.004 2 341 31 34 LYS C C 179.196 0.000 1 342 31 34 LYS CA C 60.182 0.023 1 343 31 34 LYS CB C 32.093 0.033 1 344 31 34 LYS CG C 25.386 0.046 1 345 31 34 LYS CD C 29.558 0.035 1 346 31 34 LYS N N 122.212 0.000 1 347 32 35 LYS H H 7.795 0.006 1 348 32 35 LYS HA H 3.991 0.003 1 349 32 35 LYS HB2 H 1.866 0.001 1 350 32 35 LYS HB3 H 1.789 0.008 1 351 32 35 LYS HG2 H 1.458 0.004 1 352 32 35 LYS HG3 H 1.287 0.005 1 353 32 35 LYS HD2 H 1.52 0.005 2 354 32 35 LYS HD3 H 1.52 0.005 2 355 32 35 LYS HE2 H 2.782 0.004 2 356 32 35 LYS HE3 H 2.782 0.004 2 357 32 35 LYS C C 178.693 0.000 1 358 32 35 LYS CA C 59.083 0.029 1 359 32 35 LYS CB C 32.41 0.056 1 360 32 35 LYS CG C 25.583 0.030 1 361 32 35 LYS CD C 29.219 0.029 1 362 32 35 LYS CE C 41.991 0.044 1 363 32 35 LYS N N 119.721 0.012 1 364 33 36 HIS H H 8.319 0.005 1 365 33 36 HIS HA H 4.135 0.009 1 366 33 36 HIS HB2 H 3.029 0.003 2 367 33 36 HIS HB3 H 3.029 0.003 2 368 33 36 HIS HD2 H 7.042 0.000 1 369 33 36 HIS HE1 H 7.892 0.000 1 370 33 36 HIS C C 178.693 0.000 1 371 33 36 HIS CA C 58.307 0.046 1 372 33 36 HIS CB C 27.045 0.000 1 373 33 36 HIS CD2 C 120.507 0.000 1 374 33 36 HIS CE1 C 140.881 0.000 1 375 33 36 HIS N N 118.702 0.027 1 376 33 36 HIS ND1 N 192.608 0.000 1 377 33 36 HIS NE2 N 180.044 0.000 1 378 34 37 LYS HA H 3.442 0.004 1 379 34 37 LYS HB2 H 1.743 0.007 2 380 34 37 LYS HB3 H 1.743 0.007 2 381 34 37 LYS HG2 H 1.499 0.006 2 382 34 37 LYS HG3 H 1.499 0.006 2 383 34 37 LYS HD2 H 1.512 0.006 2 384 34 37 LYS HD3 H 1.512 0.006 2 385 34 37 LYS HE2 H 2.777 0.007 2 386 34 37 LYS HE3 H 2.777 0.007 2 387 34 37 LYS CA C 60.14 0.039 1 388 34 37 LYS CB C 32.026 0.001 1 389 34 37 LYS CG C 25.567 0.029 1 390 34 37 LYS CD C 29.624 0.015 1 391 34 37 LYS CE C 41.894 0.028 1 392 35 38 THR HA H 3.936 0.002 1 393 35 38 THR HB H 4.006 0.005 1 394 35 38 THR HG2 H 1.099 0.003 1 395 35 38 THR CA C 64.19 0.032 1 396 35 38 THR CB C 68.885 0.011 1 397 35 38 THR CG2 C 21.867 0.035 1 398 36 39 ARG HA H 3.865 0.003 1 399 36 39 ARG HB2 H 1.702 0.002 2 400 36 39 ARG HB3 H 1.702 0.002 2 401 36 39 ARG HG2 H 1.677 0.003 1 402 36 39 ARG HG3 H 1.492 0.004 1 403 36 39 ARG HD2 H 3.175 0.003 1 404 36 39 ARG HD3 H 2.829 0.004 1 405 36 39 ARG C C 177.589 0.000 1 406 36 39 ARG CA C 58.985 0.059 1 407 36 39 ARG CB C 31.269 0.010 1 408 36 39 ARG CG C 25.71 0.047 1 409 36 39 ARG CD C 43.654 0.081 1 410 37 40 ASP H H 7.899 0.006 1 411 37 40 ASP C C 175.634 0.000 1 412 37 40 ASP CA C 53.842 0.000 1 413 37 40 ASP CB C 40.092 0.000 1 414 37 40 ASP N N 113.562 0.022 1 415 38 41 ASN H H 7.323 0.008 1 416 38 41 ASN HA H 4.164 0.004 1 417 38 41 ASN HB2 H 2.93 0.008 1 418 38 41 ASN HB3 H 2.509 0.007 1 419 38 41 ASN HD21 H 7.415 0.006 1 420 38 41 ASN HD22 H 6.646 0.006 1 421 38 41 ASN C C 175.634 0.000 1 422 38 41 ASN CA C 53.859 0.036 1 423 38 41 ASN CB C 36.826 0.035 1 424 38 41 ASN N N 118.226 0.032 1 425 38 41 ASN ND2 N 112.228 0.022 1 426 39 42 CYS H H 7.787 0.000 1 427 39 42 CYS HA H 4.389 0.004 1 428 39 42 CYS HB2 H 2.314 0.013 1 429 39 42 CYS HB3 H 2.086 0.011 1 430 39 42 CYS C C 175.496 0.000 1 431 39 42 CYS CA C 57.896 0.066 1 432 39 42 CYS CB C 30.839 0.048 1 433 39 42 CYS N N 119.731 0.000 1 434 40 43 SER H H 8.471 0.004 1 435 40 43 SER HA H 4.128 0.003 1 436 40 43 SER HB2 H 3.834 0.002 1 437 40 43 SER HB3 H 3.748 0.004 1 438 40 43 SER C C 175.496 0.000 1 439 40 43 SER CA C 58.958 0.057 1 440 40 43 SER CB C 63.84 0.025 1 441 40 43 SER N N 122.215 0.009 1 442 41 44 GLY HA2 H 3.972 0.003 1 443 41 44 GLY HA3 H 3.808 0.005 1 444 41 44 GLY C C 172.713 0.000 1 445 41 44 GLY CA C 45.664 0.016 1 446 42 45 GLN H H 7.863 0.004 1 447 42 45 GLN HB2 H 2.132 0.003 2 448 42 45 GLN HB3 H 2.132 0.003 2 449 42 45 GLN HE21 H 7.333 0.005 1 450 42 45 GLN HE22 H 6.721 0.006 1 451 42 45 GLN C C 175.504 0.000 1 452 42 45 GLN CA C 54.674 0.006 1 453 42 45 GLN CB C 30.416 0.000 1 454 42 45 GLN N N 118.29 0.029 1 455 42 45 GLN NE2 N 112.191 0.035 1 456 43 46 THR H H 8.324 0.002 1 457 43 46 THR HA H 4.027 0.016 1 458 43 46 THR HB H 4.057 0.002 1 459 43 46 THR HG2 H 0.976 0.005 1 460 43 46 THR C C 173.951 0.000 1 461 43 46 THR CA C 62.111 0.025 1 462 43 46 THR CB C 69.254 0.045 1 463 43 46 THR CG2 C 21.701 0.045 1 464 43 46 THR N N 114.477 0.017 1 465 44 47 HIS H H 7.933 0.002 1 466 44 47 HIS HA H 4.222 0.012 1 467 44 47 HIS HB2 H 1.874 0.005 1 468 44 47 HIS HB3 H 1.803 0.001 1 469 44 47 HIS C C 173.525 0.000 1 470 44 47 HIS CA C 55.405 0.094 1 471 44 47 HIS CB C 30.142 0.000 1 472 44 47 HIS N N 119.454 0.007 1 473 45 48 ASP H H 8.127 0.005 1 474 45 48 ASP HA H 4.525 0.000 1 475 45 48 ASP C C 173.525 0.000 1 476 45 48 ASP CA C 55.873 0.000 1 477 45 48 ASP N N 127.048 0.023 1 stop_ save_