data_17231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of ArsD ; _BMRB_accession_number 17231 _BMRB_flat_file_name bmr17231.str _Entry_type original _Submission_date 2010-10-01 _Accession_date 2010-10-01 _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 Ye Jun . . 2 He Yanan . . 3 Skalicky Jack . . 4 Rosen Barry P. . 5 Stemmler Timothy L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 "13C chemical shifts" 336 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-11-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignments and secondary structure prediction of the As(III) metallochaperone ArsD in solution.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21063813 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ye Jun . . 2 He Yanan . . 3 Skalicky Jack . . 4 Rosen Barry P. . 5 Stemmler Timothy L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 109 _Page_last 112 _Year 2011 _Details . loop_ _Keyword arsenic 'ars operon' metallochaperone 'NMR assignments' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ArsD homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ArsD_1 $ArsD ArsD_2 $ArsD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'A homodimer of two ArsD polypeptides' save_ ######################## # Monomeric polymers # ######################## save_ArsD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ArsD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MKTLMVFDPAMCCSTGVCGT DVDQALVDFSTDVQWLKQCG VQIERFNLAQQPMSFVQNEK VKAFIEASGAEGLPLLLLDG ETVMAGRYPKRAELARWFGI PLDKVGLAPSGCCGGNTSHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 THR 4 LEU 5 MET 6 VAL 7 PHE 8 ASP 9 PRO 10 ALA 11 MET 12 CYS 13 CYS 14 SER 15 THR 16 GLY 17 VAL 18 CYS 19 GLY 20 THR 21 ASP 22 VAL 23 ASP 24 GLN 25 ALA 26 LEU 27 VAL 28 ASP 29 PHE 30 SER 31 THR 32 ASP 33 VAL 34 GLN 35 TRP 36 LEU 37 LYS 38 GLN 39 CYS 40 GLY 41 VAL 42 GLN 43 ILE 44 GLU 45 ARG 46 PHE 47 ASN 48 LEU 49 ALA 50 GLN 51 GLN 52 PRO 53 MET 54 SER 55 PHE 56 VAL 57 GLN 58 ASN 59 GLU 60 LYS 61 VAL 62 LYS 63 ALA 64 PHE 65 ILE 66 GLU 67 ALA 68 SER 69 GLY 70 ALA 71 GLU 72 GLY 73 LEU 74 PRO 75 LEU 76 LEU 77 LEU 78 LEU 79 ASP 80 GLY 81 GLU 82 THR 83 VAL 84 MET 85 ALA 86 GLY 87 ARG 88 TYR 89 PRO 90 LYS 91 ARG 92 ALA 93 GLU 94 LEU 95 ALA 96 ARG 97 TRP 98 PHE 99 GLY 100 ILE 101 PRO 102 LEU 103 ASP 104 LYS 105 VAL 106 GLY 107 LEU 108 ALA 109 PRO 110 SER 111 GLY 112 CYS 113 CYS 114 GLY 115 GLY 116 ASN 117 THR 118 SER 119 HIS 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3KGK "Crystal Structure Of Arsd" 87.90 110 97.25 97.25 4.09e-71 PDB 3MWH "The 1.4 Ang Crystal Structure Of The Arsd Arsenic Metallochaperone Provides Insights Into Its Interactions With The Arsa Atpase" 87.90 110 100.00 100.00 2.68e-73 DBJ BAB91570 "arsenic metallochaperone [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.16 120 99.15 99.15 7.90e-80 EMBL CSO49052 "Arsenical resistance operon trans-acting repressor ArsD [Shigella sonnei]" 95.16 120 99.15 99.15 7.90e-80 GB AAA93060 "ArsD [Escherichia coli]" 95.16 120 100.00 100.00 1.33e-80 GB AJE59284 "ArsD [Escherichia coli]" 95.16 120 99.15 99.15 7.90e-80 GB KNW56142 "transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium var. 5-]" 95.16 120 99.15 99.15 7.90e-80 REF NP_863362 "hypothetical protein R64_p004 (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.16 120 99.15 99.15 7.90e-80 REF WP_011117596 "MULTISPECIES: arsenical resistance operon trans-acting repressor ArsD [Enterobacteriaceae]" 95.16 120 99.15 99.15 7.90e-80 REF WP_032488785 "arsenical resistance operon trans-acting repressor ArsD [Escherichia coli]" 95.16 120 100.00 100.00 1.33e-80 REF YP_009074720 "ArsD [Escherichia coli]" 95.16 120 100.00 100.00 1.33e-80 SP P46003 "RecName: Full=Arsenical resistance operon trans-acting repressor ArsD [Escherichia coli]" 95.16 120 100.00 100.00 1.33e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ArsD 'E. coli' 562 Bacteria . Escherichia coli 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 $ArsD 'recombinant technology' . Escherichia coli BL21(DE3) pET28a-ArsD 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 $ArsD 1 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 720 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.22 . M pH 6.0 . pH pressure 1 . atm temperature 293 . 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' '3D HNCO' '3D C(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' 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 ArsD_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 H H 8.03 0.03 1 2 1 1 MET C C 174.80 0.30 1 3 1 1 MET CA C 54.34 0.30 1 4 1 1 MET CB C 32.47 0.30 1 5 1 1 MET N N 120.50 0.20 1 6 2 2 LYS H H 8.72 0.03 1 7 2 2 LYS C C 175.71 0.30 1 8 2 2 LYS CA C 56.76 0.30 1 9 2 2 LYS CB C 33.95 0.30 1 10 2 2 LYS N N 125.30 0.20 1 11 3 3 THR H H 8.76 0.03 1 12 3 3 THR C C 173.70 0.30 1 13 3 3 THR CA C 61.10 0.30 1 14 3 3 THR CB C 70.64 0.30 1 15 3 3 THR N N 115.50 0.20 1 16 4 4 LEU H H 8.83 0.03 1 17 4 4 LEU C C 174.61 0.30 1 18 4 4 LEU CA C 53.00 0.30 1 19 4 4 LEU CB C 45.01 0.30 1 20 4 4 LEU N N 128.00 0.20 1 21 5 5 MET H H 9.28 0.03 1 22 5 5 MET C C 174.07 0.30 1 23 5 5 MET CA C 54.34 0.30 1 24 5 5 MET CB C 35.97 0.30 1 25 5 5 MET N N 126.50 0.20 1 26 6 6 VAL H H 8.93 0.03 1 27 6 6 VAL C C 172.87 0.30 1 28 6 6 VAL CA C 60.79 0.30 1 29 6 6 VAL CB C 33.60 0.30 1 30 6 6 VAL N N 123.80 0.20 1 31 7 7 PHE H H 9.17 0.03 1 32 7 7 PHE C C 174.60 0.30 1 33 7 7 PHE CA C 56.98 0.30 1 34 7 7 PHE CB C 37.04 0.30 1 35 7 7 PHE N N 127.30 0.20 1 36 8 8 ASP H H 9.57 0.03 1 37 8 8 ASP C C 174.35 0.30 1 38 8 8 ASP CA C 53.57 0.30 1 39 8 8 ASP CB C 43.38 0.30 1 40 8 8 ASP N N 124.60 0.20 1 41 9 9 PRO C C 175.40 0.30 1 42 9 9 PRO CA C 61.69 0.30 1 43 9 9 PRO CB C 31.92 0.30 1 44 10 10 ALA H H 8.32 0.03 1 45 10 10 ALA C C 178.30 0.30 1 46 10 10 ALA CA C 52.82 0.30 1 47 10 10 ALA CB C 18.35 0.30 1 48 10 10 ALA N N 121.00 0.20 1 49 11 11 MET H H 8.17 0.03 1 50 11 11 MET C C 175.93 0.30 1 51 11 11 MET CA C 55.19 0.30 1 52 11 11 MET CB C 32.15 0.30 1 53 11 11 MET N N 118.80 0.20 1 54 12 12 CYS H H 8.34 0.03 1 55 12 12 CYS C C 174.35 0.30 1 56 12 12 CYS CA C 58.46 0.30 1 57 12 12 CYS CB C 27.36 0.30 1 58 12 12 CYS N N 120.70 0.20 1 59 13 13 CYS H H 8.32 0.03 1 60 13 13 CYS C C 174.71 0.30 1 61 13 13 CYS CA C 58.20 0.30 1 62 13 13 CYS CB C 27.47 0.30 1 63 13 13 CYS N N 121.70 0.20 1 64 14 14 SER H H 8.41 0.03 1 65 14 14 SER C C 174.80 0.30 1 66 14 14 SER CA C 58.43 0.30 1 67 14 14 SER CB C 63.01 0.30 1 68 14 14 SER N N 118.90 0.20 1 69 15 15 THR H H 8.05 0.03 1 70 15 15 THR C C 175.18 0.30 1 71 15 15 THR CA C 61.65 0.30 1 72 15 15 THR CB C 69.16 0.30 1 73 15 15 THR N N 114.90 0.20 1 74 16 16 GLY H H 8.25 0.03 1 75 16 16 GLY C C 174.06 0.30 1 76 16 16 GLY CA C 45.00 0.30 1 77 16 16 GLY N N 111.30 0.20 1 78 17 17 VAL H H 7.90 0.03 1 79 17 17 VAL C C 176.30 0.30 1 80 17 17 VAL CA C 61.99 0.30 1 81 17 17 VAL CB C 31.75 0.30 1 82 17 17 VAL N N 119.50 0.20 1 83 18 18 CYS H H 8.47 0.03 1 84 18 18 CYS C C 175.10 0.30 1 85 18 18 CYS CA C 58.39 0.30 1 86 18 18 CYS CB C 27.50 0.30 1 87 18 18 CYS N N 122.70 0.20 1 88 19 19 GLY H H 8.47 0.03 1 89 19 19 GLY C C 174.37 0.30 1 90 19 19 GLY CA C 45.14 0.30 1 91 19 19 GLY N N 112.00 0.20 1 92 20 20 THR H H 8.04 0.03 1 93 20 20 THR C C 174.60 0.30 1 94 20 20 THR CA C 61.62 0.30 1 95 20 20 THR CB C 69.38 0.30 1 96 20 20 THR N N 113.30 0.20 1 97 21 21 ASP H H 8.38 0.03 1 98 21 21 ASP C C 176.36 0.30 1 99 21 21 ASP CA C 54.42 0.30 1 100 21 21 ASP CB C 40.20 0.30 1 101 21 21 ASP N N 122.50 0.20 1 102 22 22 VAL H H 7.89 0.03 1 103 22 22 VAL C C 175.90 0.30 1 104 22 22 VAL CA C 62.30 0.30 1 105 22 22 VAL CB C 32.03 0.30 1 106 22 22 VAL N N 120.70 0.20 1 107 23 23 ASP H H 8.20 0.03 1 108 23 23 ASP C C 177.30 0.30 1 109 23 23 ASP CA C 54.45 0.30 1 110 23 23 ASP CB C 40.83 0.30 1 111 23 23 ASP N N 124.50 0.20 1 112 24 24 GLN H H 8.56 0.03 1 113 24 24 GLN C C 177.15 0.30 1 114 24 24 GLN CA C 57.59 0.30 1 115 24 24 GLN CB C 27.70 0.30 1 116 24 24 GLN N N 124.70 0.20 1 117 25 25 ALA H H 8.32 0.03 1 118 25 25 ALA C C 181.21 0.30 1 119 25 25 ALA CA C 54.54 0.30 1 120 25 25 ALA CB C 17.46 0.30 1 121 25 25 ALA N N 120.70 0.20 1 122 26 26 LEU H H 7.62 0.03 1 123 26 26 LEU C C 180.17 0.30 1 124 26 26 LEU CA C 57.38 0.30 1 125 26 26 LEU CB C 40.73 0.30 1 126 26 26 LEU N N 119.70 0.20 1 127 27 27 VAL H H 7.60 0.03 1 128 27 27 VAL C C 179.32 0.30 1 129 27 27 VAL CA C 65.72 0.30 1 130 27 27 VAL CB C 30.92 0.30 1 131 27 27 VAL N N 123.40 0.20 1 132 28 28 ASP H H 8.73 0.03 1 133 28 28 ASP C C 177.93 0.30 1 134 28 28 ASP CA C 56.88 0.30 1 135 28 28 ASP CB C 39.05 0.30 1 136 28 28 ASP N N 121.90 0.20 1 137 29 29 PHE H H 7.92 0.03 1 138 29 29 PHE C C 177.20 0.30 1 139 29 29 PHE CA C 61.05 0.30 1 140 29 29 PHE CB C 37.88 0.30 1 141 29 29 PHE N N 120.20 0.20 1 142 30 30 SER H H 7.98 0.03 1 143 30 30 SER C C 174.90 0.30 1 144 30 30 SER CA C 61.71 0.30 1 145 30 30 SER CB C 69.22 0.30 1 146 30 30 SER N N 114.80 0.20 1 147 31 31 THR H H 8.02 0.03 1 148 31 31 THR C C 181.94 0.30 1 149 31 31 THR CA C 65.89 0.30 1 150 31 31 THR CB C 67.78 0.30 1 151 31 31 THR N N 120.70 0.20 1 152 32 32 ASP H H 8.45 0.03 1 153 32 32 ASP C C 181.94 0.30 1 154 32 32 ASP CA C 57.84 0.30 1 155 32 32 ASP CB C 39.17 0.30 1 156 32 32 ASP N N 126.70 0.20 1 157 33 33 VAL H H 8.59 0.03 1 158 33 33 VAL C C 177.94 0.30 1 159 33 33 VAL CA C 66.33 0.30 1 160 33 33 VAL CB C 30.31 0.30 1 161 33 33 VAL N N 122.20 0.20 1 162 34 34 GLN H H 7.38 0.03 1 163 34 34 GLN C C 178.50 0.30 1 164 34 34 GLN CA C 58.43 0.30 1 165 34 34 GLN CB C 27.17 0.30 1 166 34 34 GLN N N 119.40 0.20 1 167 35 35 TRP H H 7.78 0.03 1 168 35 35 TRP C C 177.93 0.30 1 169 35 35 TRP CA C 60.60 0.30 1 170 35 35 TRP CB C 27.08 0.30 1 171 35 35 TRP N N 122.70 0.20 1 172 36 36 LEU H H 8.45 0.03 1 173 36 36 LEU C C 179.72 0.30 1 174 36 36 LEU CA C 57.12 0.30 1 175 36 36 LEU CB C 40.35 0.30 1 176 36 36 LEU N N 121.10 0.20 1 177 37 37 LYS H H 8.12 0.03 1 178 37 37 LYS C C 181.53 0.30 1 179 37 37 LYS CA C 59.19 0.30 1 180 37 37 LYS CB C 31.03 0.30 1 181 37 37 LYS N N 120.20 0.20 1 182 38 38 GLN H H 7.73 0.03 1 183 38 38 GLN C C 177.75 0.30 1 184 38 38 GLN CA C 57.80 0.30 1 185 38 38 GLN CB C 27.25 0.30 1 186 38 38 GLN N N 121.20 0.20 1 187 39 39 CYS H H 7.32 0.03 1 188 39 39 CYS C C 174.26 0.30 1 189 39 39 CYS CA C 59.70 0.30 1 190 39 39 CYS CB C 26.36 0.30 1 191 39 39 CYS N N 116.50 0.20 1 192 40 40 GLY H H 7.56 0.03 1 193 40 40 GLY C C 173.77 0.30 1 194 40 40 GLY CA C 44.80 0.30 1 195 40 40 GLY N N 107.10 0.20 1 196 41 41 VAL H H 7.34 0.03 1 197 41 41 VAL C C 174.98 0.30 1 198 41 41 VAL CA C 61.48 0.30 1 199 41 41 VAL CB C 31.72 0.30 1 200 41 41 VAL N N 122.00 0.20 1 201 42 42 GLN H H 8.61 0.03 1 202 42 42 GLN C C 173.90 0.30 1 203 42 42 GLN CA C 54.63 0.30 1 204 42 42 GLN CB C 34.99 0.30 1 205 42 42 GLN N N 127.20 0.20 1 206 43 43 ILE H H 7.97 0.03 1 207 43 43 ILE C C 174.71 0.30 1 208 43 43 ILE CA C 58.98 0.30 1 209 43 43 ILE CB C 39.88 0.30 1 210 43 43 ILE N N 123.90 0.20 1 211 44 44 GLU H H 8.37 0.03 1 212 44 44 GLU C C 173.93 0.30 1 213 44 44 GLU CA C 54.38 0.30 1 214 44 44 GLU CB C 32.71 0.30 1 215 44 44 GLU N N 126.00 0.20 1 216 45 45 ARG H H 8.02 0.03 1 217 45 45 ARG C C 174.78 0.30 1 218 45 45 ARG CA C 53.85 0.30 1 219 45 45 ARG CB C 32.24 0.30 1 220 45 45 ARG N N 120.50 0.20 1 221 46 46 PHE H H 8.85 0.03 1 222 46 46 PHE C C 173.98 0.30 1 223 46 46 PHE CA C 55.79 0.30 1 224 46 46 PHE CB C 42.41 0.30 1 225 46 46 PHE N N 121.70 0.20 1 226 47 47 ASN H H 9.34 0.03 1 227 47 47 ASN C C 175.65 0.30 1 228 47 47 ASN CA C 52.50 0.30 1 229 47 47 ASN CB C 42.00 0.30 1 230 47 47 ASN N N 120.00 0.20 1 231 48 48 LEU H H 8.07 0.03 1 232 48 48 LEU C C 176.60 0.30 1 233 48 48 LEU CA C 57.41 0.30 1 234 48 48 LEU CB C 41.77 0.30 1 235 48 48 LEU N N 125.80 0.20 1 236 49 49 ALA H H 7.80 0.03 1 237 49 49 ALA C C 179.37 0.30 1 238 49 49 ALA CA C 53.54 0.30 1 239 49 49 ALA CB C 18.48 0.30 1 240 49 49 ALA N N 117.20 0.20 1 241 50 50 GLN H H 7.77 0.03 1 242 50 50 GLN C C 176.53 0.30 1 243 50 50 GLN CA C 56.44 0.30 1 244 50 50 GLN CB C 30.14 0.30 1 245 50 50 GLN N N 115.10 0.20 1 246 51 51 GLN H H 8.57 0.03 1 247 51 51 GLN C C 174.10 0.30 1 248 51 51 GLN CA C 54.63 0.30 1 249 51 51 GLN CB C 27.69 0.30 1 250 51 51 GLN N N 118.90 0.20 1 251 52 52 PRO C C 181.01 0.30 1 252 52 52 PRO CA C 65.61 0.30 1 253 52 52 PRO CB C 30.42 0.30 1 254 53 53 MET H H 8.93 0.03 1 255 53 53 MET C C 179.49 0.30 1 256 53 53 MET CA C 56.95 0.30 1 257 53 53 MET CB C 29.84 0.30 1 258 53 53 MET N N 116.90 0.20 1 259 54 54 SER H H 7.92 0.03 1 260 54 54 SER C C 174.88 0.30 1 261 54 54 SER CA C 62.05 0.30 1 262 54 54 SER CB C 52.83 0.30 1 263 54 54 SER N N 117.30 0.20 1 264 55 55 PHE H H 7.56 0.03 1 265 55 55 PHE C C 174.76 0.30 1 266 55 55 PHE CA C 58.50 0.30 1 267 55 55 PHE CB C 38.10 0.30 1 268 55 55 PHE N N 118.70 0.20 1 269 56 56 VAL H H 7.04 0.03 1 270 56 56 VAL C C 176.70 0.30 1 271 56 56 VAL CA C 62.62 0.30 1 272 56 56 VAL CB C 32.18 0.30 1 273 56 56 VAL N N 113.40 0.20 1 274 57 57 GLN H H 7.62 0.03 1 275 57 57 GLN C C 175.46 0.30 1 276 57 57 GLN CA C 56.52 0.30 1 277 57 57 GLN CB C 28.18 0.30 1 278 57 57 GLN N N 116.60 0.20 1 279 58 58 ASN H H 6.56 0.03 1 280 58 58 ASN C C 174.59 0.30 1 281 58 58 ASN CA C 52.32 0.30 1 282 58 58 ASN CB C 38.28 0.30 1 283 58 58 ASN N N 116.70 0.20 1 284 59 59 GLU H H 8.88 0.03 1 285 59 59 GLU C C 178.73 0.30 1 286 59 59 GLU CA C 59.19 0.30 1 287 59 59 GLU CB C 28.59 0.30 1 288 59 59 GLU N N 126.70 0.20 1 289 60 60 LYS H H 7.88 0.03 1 290 60 60 LYS C C 179.45 0.30 1 291 60 60 LYS CA C 58.55 0.30 1 292 60 60 LYS CB C 31.12 0.30 1 293 60 60 LYS N N 119.70 0.20 1 294 61 61 VAL H H 7.46 0.03 1 295 61 61 VAL C C 176.90 0.30 1 296 61 61 VAL CA C 64.64 0.30 1 297 61 61 VAL CB C 29.62 0.30 1 298 61 61 VAL N N 122.50 0.20 1 299 62 62 LYS H H 8.02 0.03 1 300 62 62 LYS C C 179.19 0.30 1 301 62 62 LYS CA C 59.63 0.30 1 302 62 62 LYS CB C 32.01 0.30 1 303 62 62 LYS N N 122.80 0.20 1 304 63 63 ALA H H 7.62 0.03 1 305 63 63 ALA C C 179.97 0.30 1 306 63 63 ALA CA C 54.09 0.30 1 307 63 63 ALA CB C 17.41 0.30 1 308 63 63 ALA N N 119.40 0.20 1 309 64 64 PHE H H 7.59 0.03 1 310 64 64 PHE C C 177.21 0.30 1 311 64 64 PHE CA C 61.50 0.30 1 312 64 64 PHE CB C 39.10 0.30 1 313 64 64 PHE N N 120.70 0.20 1 314 65 65 ILE H H 8.77 0.03 1 315 65 65 ILE C C 179.57 0.30 1 316 65 65 ILE CA C 63.03 0.30 1 317 65 65 ILE CB C 35.29 0.30 1 318 65 65 ILE N N 120.50 0.20 1 319 66 66 GLU H H 7.70 0.03 1 320 66 66 GLU C C 177.02 0.30 1 321 66 66 GLU CA C 58.89 0.30 1 322 66 66 GLU CB C 28.45 0.30 1 323 66 66 GLU N N 119.90 0.20 1 324 67 67 ALA H H 7.48 0.03 1 325 67 67 ALA C C 177.38 0.30 1 326 67 67 ALA CA C 53.60 0.30 1 327 67 67 ALA CB C 18.98 0.30 1 328 67 67 ALA N N 120.10 0.20 1 329 68 68 SER H H 8.64 0.03 1 330 68 68 SER C C 176.83 0.30 1 331 68 68 SER CA C 57.58 0.30 1 332 68 68 SER CB C 64.52 0.30 1 333 68 68 SER N N 111.20 0.20 1 334 69 69 GLY H H 7.20 0.03 1 335 69 69 GLY C C 174.90 0.30 1 336 69 69 GLY CA C 43.77 0.30 1 337 69 69 GLY N N 106.70 0.20 1 338 70 70 ALA H H 8.84 0.03 1 339 70 70 ALA C C 180.70 0.30 1 340 70 70 ALA CA C 54.41 0.30 1 341 70 70 ALA CB C 16.75 0.30 1 342 70 70 ALA N N 123.70 0.20 1 343 71 71 GLU H H 9.67 0.03 1 344 71 71 GLU C C 175.60 0.30 1 345 71 71 GLU CA C 58.51 0.30 1 346 71 71 GLU CB C 27.70 0.30 1 347 71 71 GLU N N 117.60 0.20 1 348 72 72 GLY H H 8.44 0.03 1 349 72 72 GLY C C 174.60 0.30 1 350 72 72 GLY CA C 44.97 0.30 1 351 72 72 GLY N N 111.90 0.20 1 352 73 73 LEU H H 6.93 0.03 1 353 73 73 LEU C C 174.00 0.30 1 354 73 73 LEU CA C 53.77 0.30 1 355 73 73 LEU CB C 40.21 0.30 1 356 73 73 LEU N N 118.40 0.20 1 357 74 74 PRO C C 177.40 0.30 1 358 74 74 PRO CA C 62.20 0.30 1 359 74 74 PRO CB C 31.27 0.30 1 360 75 75 LEU H H 8.34 0.03 1 361 75 75 LEU C C 177.60 0.30 1 362 75 75 LEU CA C 55.73 0.30 1 363 75 75 LEU CB C 41.19 0.30 1 364 75 75 LEU N N 122.70 0.20 1 365 76 76 LEU H H 8.22 0.03 1 366 76 76 LEU C C 174.70 0.30 1 367 76 76 LEU CA C 53.91 0.30 1 368 76 76 LEU CB C 39.87 0.30 1 369 76 76 LEU N N 118.20 0.20 1 370 77 77 LEU H H 7.96 0.03 1 371 77 77 LEU C C 174.80 0.30 1 372 77 77 LEU CA C 56.11 0.30 1 373 77 77 LEU CB C 32.03 0.30 1 374 77 77 LEU N N 120.40 0.20 1 375 78 78 LEU C C 176.10 0.30 1 376 78 78 LEU CA C 52.54 0.30 1 377 78 78 LEU CB C 44.69 0.30 1 378 79 79 ASP H H 9.65 0.03 1 379 79 79 ASP C C 176.10 0.30 1 380 79 79 ASP CA C 55.39 0.30 1 381 79 79 ASP CB C 39.29 0.30 1 382 79 79 ASP N N 132.20 0.20 1 383 80 80 GLY H H 8.71 0.03 1 384 80 80 GLY C C 173.17 0.30 1 385 80 80 GLY CA C 45.15 0.30 1 386 80 80 GLY N N 102.10 0.20 1 387 81 81 GLU H H 7.50 0.03 1 388 81 81 GLU C C 175.90 0.30 1 389 81 81 GLU CA C 53.37 0.30 1 390 81 81 GLU CB C 30.82 0.30 1 391 81 81 GLU N N 119.70 0.20 1 392 82 82 THR H H 8.35 0.03 1 393 82 82 THR CA C 64.28 0.30 1 394 82 82 THR CB C 67.79 0.30 1 395 82 82 THR N N 124.00 0.20 1 396 83 83 VAL CA C 55.44 0.30 1 397 83 83 VAL CB C 29.99 0.30 1 398 84 84 MET H H 8.17 0.03 1 399 84 84 MET C C 172.26 0.30 1 400 84 84 MET CA C 56.97 0.30 1 401 84 84 MET CB C 29.38 0.30 1 402 84 84 MET N N 125.80 0.20 1 403 85 85 ALA H H 9.69 0.03 1 404 85 85 ALA C C 175.98 0.30 1 405 85 85 ALA CA C 51.70 0.30 1 406 85 85 ALA CB C 20.43 0.30 1 407 85 85 ALA N N 128.80 0.20 1 408 86 86 GLY H H 9.52 0.03 1 409 86 86 GLY C C 175.11 0.30 1 410 86 86 GLY CA C 44.33 0.30 1 411 86 86 GLY N N 110.30 0.20 1 412 87 87 ARG H H 7.75 0.03 1 413 87 87 ARG C C 171.08 0.30 1 414 87 87 ARG CA C 54.22 0.30 1 415 87 87 ARG CB C 30.65 0.30 1 416 87 87 ARG N N 115.80 0.20 1 417 88 88 TYR H H 8.45 0.03 1 418 88 88 TYR C C 175.71 0.30 1 419 88 88 TYR CA C 56.69 0.30 1 420 88 88 TYR CB C 37.12 0.30 1 421 88 88 TYR N N 114.60 0.20 1 422 89 89 PRO C C 175.68 0.30 1 423 89 89 PRO CA C 61.19 0.30 1 424 89 89 PRO CB C 31.45 0.30 1 425 90 90 LYS H H 9.29 0.03 1 426 90 90 LYS C C 179.03 0.30 1 427 90 90 LYS CA C 53.87 0.30 1 428 90 90 LYS CB C 32.75 0.30 1 429 90 90 LYS N N 118.40 0.20 1 430 91 91 ARG H H 8.80 0.03 1 431 91 91 ARG C C 177.65 0.30 1 432 91 91 ARG CA C 61.24 0.30 1 433 91 91 ARG CB C 28.37 0.30 1 434 91 91 ARG N N 124.90 0.20 1 435 92 92 ALA H H 8.77 0.03 1 436 92 92 ALA C C 180.54 0.30 1 437 92 92 ALA CA C 54.49 0.30 1 438 92 92 ALA CB C 17.62 0.30 1 439 92 92 ALA N N 116.70 0.20 1 440 93 93 GLU H H 6.95 0.03 1 441 93 93 GLU C C 175.94 0.30 1 442 93 93 GLU CA C 58.04 0.30 1 443 93 93 GLU CB C 28.45 0.30 1 444 93 93 GLU N N 117.40 0.20 1 445 94 94 LEU CA C 57.25 0.30 1 446 94 94 LEU CB C 41.87 0.30 1 447 95 95 ALA H H 8.66 0.03 1 448 95 95 ALA C C 179.40 0.30 1 449 95 95 ALA CA C 55.36 0.30 1 450 95 95 ALA CB C 17.15 0.30 1 451 95 95 ALA N N 118.50 0.20 1 452 96 96 ARG H H 7.14 0.03 1 453 96 96 ARG C C 179.80 0.30 1 454 96 96 ARG CA C 58.79 0.30 1 455 96 96 ARG CB C 28.64 0.30 1 456 96 96 ARG N N 118.60 0.20 1 457 97 97 TRP H H 7.76 0.03 1 458 97 97 TRP C C 178.60 0.30 1 459 97 97 TRP CA C 57.55 0.30 1 460 97 97 TRP CB C 27.79 0.30 1 461 97 97 TRP N N 121.00 0.20 1 462 98 98 PHE H H 7.76 0.03 1 463 98 98 PHE C C 176.90 0.30 1 464 98 98 PHE CA C 59.10 0.30 1 465 98 98 PHE CB C 39.57 0.30 1 466 98 98 PHE N N 112.00 0.20 1 467 99 99 GLY H H 7.96 0.03 1 468 99 99 GLY C C 174.90 0.30 1 469 99 99 GLY CA C 46.61 0.30 1 470 99 99 GLY N N 112.20 0.20 1 471 100 100 ILE H H 8.21 0.03 1 472 100 100 ILE C C 173.90 0.30 1 473 100 100 ILE CA C 57.73 0.30 1 474 100 100 ILE CB C 39.51 0.30 1 475 100 100 ILE N N 121.90 0.20 1 476 101 101 PRO C C 175.90 0.30 1 477 101 101 PRO CA C 60.73 0.30 1 478 101 101 PRO CB C 32.84 0.30 1 479 102 102 LEU H H 7.48 0.03 1 480 102 102 LEU CA C 59.27 0.30 1 481 102 102 LEU CB C 34.47 0.30 1 482 102 102 LEU N N 122.00 0.20 1 483 103 103 ASP H H 8.43 0.03 1 484 103 103 ASP CA C 54.53 0.30 1 485 103 103 ASP CB C 40.20 0.30 1 486 103 103 ASP N N 122.70 0.20 1 487 104 104 LYS H H 8.38 0.03 1 488 104 104 LYS CA C 58.53 0.30 1 489 104 104 LYS CB C 28.00 0.30 1 490 104 104 LYS N N 120.80 0.20 1 491 105 105 VAL H H 7.89 0.03 1 492 105 105 VAL C C 176.38 0.30 1 493 105 105 VAL CA C 62.38 0.30 1 494 105 105 VAL CB C 31.58 0.30 1 495 105 105 VAL N N 97.22 0.20 1 496 106 106 GLY H H 8.09 0.03 1 497 106 106 GLY C C 173.73 0.30 1 498 106 106 GLY CA C 44.83 0.30 1 499 106 106 GLY N N 111.10 0.20 1 500 107 107 LEU H H 7.81 0.03 1 501 107 107 LEU C C 176.70 0.30 1 502 107 107 LEU CA C 54.23 0.30 1 503 107 107 LEU CB C 41.70 0.30 1 504 107 107 LEU N N 121.80 0.20 1 505 108 108 ALA H H 8.21 0.03 1 506 108 108 ALA C C 175.60 0.30 1 507 108 108 ALA CA C 49.97 0.30 1 508 108 108 ALA CB C 17.37 0.30 1 509 108 108 ALA N N 126.60 0.20 1 510 109 109 PRO C C 177.12 0.30 1 511 109 109 PRO CA C 62.70 0.30 1 512 109 109 PRO CB C 31.21 0.30 1 513 110 110 SER H H 8.33 0.03 1 514 110 110 SER C C 175.32 0.30 1 515 110 110 SER CA C 58.10 0.30 1 516 110 110 SER CB C 63.18 0.30 1 517 110 110 SER N N 116.30 0.20 1 518 111 111 GLY H H 8.39 0.03 1 519 111 111 GLY C C 174.20 0.30 1 520 111 111 GLY CA C 44.99 0.30 1 521 111 111 GLY N N 111.20 0.20 1 522 112 112 CYS H H 8.19 0.03 1 523 112 112 CYS C C 174.79 0.30 1 524 112 112 CYS CA C 58.08 0.30 1 525 112 112 CYS CB C 27.42 0.30 1 526 112 112 CYS N N 119.20 0.20 1 527 113 113 CYS H H 8.50 0.03 1 528 113 113 CYS C C 175.10 0.30 1 529 113 113 CYS CA C 58.36 0.30 1 530 113 113 CYS CB C 27.45 0.30 1 531 113 113 CYS N N 122.10 0.20 1 532 114 114 GLY H H 8.44 0.03 1 533 114 114 GLY C C 174.55 0.30 1 534 114 114 GLY CA C 45.03 0.30 1 535 114 114 GLY N N 111.90 0.20 1 536 115 115 GLY H H 8.23 0.03 1 537 115 115 GLY C C 174.04 0.30 1 538 115 115 GLY CA C 44.74 0.30 1 539 115 115 GLY N N 109.30 0.20 1 540 116 116 ASN H H 8.36 0.03 1 541 116 116 ASN C C 169.85 0.30 1 542 116 116 ASN CA C 52.95 0.30 1 543 116 116 ASN CB C 38.25 0.30 1 544 116 116 ASN N N 119.40 0.20 1 545 117 117 THR H H 8.12 0.03 1 546 117 117 THR C C 174.75 0.30 1 547 117 117 THR CA C 61.56 0.30 1 548 117 117 THR CB C 69.12 0.30 1 549 117 117 THR N N 114.60 0.20 1 550 118 118 SER H H 8.20 0.03 1 551 118 118 SER C C 174.71 0.30 1 552 118 118 SER CA C 58.08 0.30 1 553 118 118 SER CB C 62.99 0.30 1 554 118 118 SER N N 118.10 0.20 1 stop_ save_