data_25173 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal domain of NikR ; _BMRB_accession_number 25173 _BMRB_flat_file_name bmr25173.str _Entry_type original _Submission_date 2014-08-25 _Accession_date 2014-08-25 _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 Dobrovolska Olena . . 2 Ciurli Stefano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 48 "13C chemical shifts" 143 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-23 original BMRB . stop_ _Original_release_date 2015-10-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; On the interaction of Helicobacter pylori NikR, a Ni(II)-responsive transcription factor, with the urease operator: in solution and in silico studies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26204982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mazzei Luca . . 2 Dobrovolska Olena . . 3 Musiani Francesco . . 4 Zambelli Barbara . . 5 Ciurli Stefano . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_volume 20 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1021 _Page_last 1037 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal dopmain of NikR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal dopmain of NikR' $NikR_N 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_NikR_N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NikR_N _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSHMDTPNKDDSIIRFSVSL QQNLLDELDNRIIKNGYSSR SELVRDMIREKLVEDNWAED NPND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ASP 6 3 THR 7 4 PRO 8 5 ASN 9 6 LYS 10 7 ASP 11 8 ASP 12 9 SER 13 10 ILE 14 11 ILE 15 12 ARG 16 13 PHE 17 14 SER 18 15 VAL 19 16 SER 20 17 LEU 21 18 GLN 22 19 GLN 23 20 ASN 24 21 LEU 25 22 LEU 26 23 ASP 27 24 GLU 28 25 LEU 29 26 ASP 30 27 ASN 31 28 ARG 32 29 ILE 33 30 ILE 34 31 LYS 35 32 ASN 36 33 GLY 37 34 TYR 38 35 SER 39 36 SER 40 37 ARG 41 38 SER 42 39 GLU 43 40 LEU 44 41 VAL 45 42 ARG 46 43 ASP 47 44 MET 48 45 ILE 49 46 ARG 50 47 GLU 51 48 LYS 52 49 LEU 53 50 VAL 54 51 GLU 55 52 ASP 56 53 ASN 57 54 TRP 58 55 ALA 59 56 GLU 60 57 ASP 61 58 ASN 62 59 PRO 63 60 ASN 64 61 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2CA9 "Apo-nikr From Helicobacter Pylori In Closed Trans- Conformation" 95.31 148 100.00 100.00 3.91e-34 PDB 2CAD "Nikr From Helicobacter Pylori In Closed Trans-Conformation And Nickel Bound To 2f, 2x And 2i Sites." 95.31 148 100.00 100.00 3.91e-34 PDB 2CAJ "Nikr From Helicobacter Pylori In Closed Trans-Conformation And Nickel Bound To 4 Intermediary Sites" 95.31 148 100.00 100.00 3.91e-34 PDB 2WVB "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" 95.31 148 100.00 100.00 3.26e-34 PDB 2WVC "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" 95.31 148 100.00 100.00 4.91e-34 PDB 2WVD "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" 95.31 148 100.00 100.00 4.09e-34 PDB 2WVE "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" 95.31 148 100.00 100.00 4.13e-34 PDB 2WVF "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" 95.31 148 100.00 100.00 4.91e-34 PDB 3LGH "Crystal Structure Of Nikr From Helicobacter Pylori With Variable Ni Site Coordination" 95.31 148 100.00 100.00 3.91e-34 PDB 3PHT "Crystal Structure Of H74a Mutant Of Helicobacter Pylori Nikr" 95.31 148 100.00 100.00 3.71e-34 DBJ BAJ55866 "nickel responsive regulator [Helicobacter pylori F16]" 95.31 148 98.36 98.36 4.03e-33 DBJ BAJ56159 "nickel responsive regulator [Helicobacter pylori F30]" 95.31 148 100.00 100.00 2.71e-34 DBJ BAJ58846 "nickel responsive regulator [Helicobacter pylori F32]" 95.31 148 98.36 98.36 1.06e-32 DBJ BAJ60367 "nickel responsive regulator [Helicobacter pylori F57]" 95.31 148 100.00 100.00 3.29e-34 DBJ BAM97196 "nickel responsive regulator [Helicobacter pylori OK113]" 95.31 148 98.36 98.36 1.28e-32 EMBL CAX30022 "Nickel-responsive regulator [Helicobacter pylori B38]" 95.31 148 100.00 100.00 3.83e-34 EMBL CBI65698 "CopG family transcriptional regulator, nickel-responsive regulator [Helicobacter pylori B8]" 95.31 148 98.36 98.36 6.07e-33 GB AAD06843 "putative [Helicobacter pylori J99]" 95.31 148 98.36 98.36 1.87e-33 GB AAD08380 "conserved hypothetical protein [Helicobacter pylori 26695]" 95.31 148 100.00 100.00 3.91e-34 GB ABL95954 "repressor [Helicobacter pylori G27]" 95.31 148 100.00 100.00 3.55e-34 GB ACD48784 "nickel responsive regulator [Helicobacter pylori Shi470]" 95.31 148 100.00 100.00 2.60e-34 GB ACI28034 "nickel uptake regulation protein [Helicobacter pylori G27]" 95.31 148 100.00 100.00 3.55e-34 REF NP_208130 "nickel responsive regulator [Helicobacter pylori 26695]" 95.31 148 100.00 100.00 3.91e-34 REF WP_000354193 "NAD+ synthetase [Helicobacter pylori]" 95.31 148 98.36 98.36 2.32e-33 REF WP_000379491 "NAD+ synthetase [Helicobacter pylori]" 95.31 148 98.36 98.36 5.22e-33 REF WP_000379492 "NAD+ synthetase [Helicobacter pylori]" 95.31 148 98.36 98.36 5.00e-33 REF WP_000379493 "NAD+ synthetase [Helicobacter pylori]" 95.31 148 98.36 98.36 5.94e-33 SP B2UVA2 "RecName: Full=Putative nickel-responsive regulator" 95.31 148 100.00 100.00 2.60e-34 SP B5Z8Y5 "RecName: Full=Putative nickel-responsive regulator" 95.31 148 100.00 100.00 3.55e-34 SP O25896 "RecName: Full=Putative nickel-responsive regulator" 95.31 148 100.00 100.00 3.91e-34 SP Q9ZJP7 "RecName: Full=Putative nickel-responsive regulator" 95.31 148 98.36 98.36 1.87e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NikR_N e-proteobacteria 210 Bacteria . Helicobacter pylori 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 $NikR_N 'recombinant technology' . Escherichia coli . pET15b 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 $NikR_N 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 0.15 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 . 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 water C 13 protons ppm 4.73 internal direct . . . 0.2514 water H 1 protons ppm 4.73 internal indirect . . . 1.00 water N 15 protons ppm 4.73 internal direct . . . 0.101 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' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' 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 'N-terminal dopmain of NikR' _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 5 ASP H H 8.321 0.020 1 2 2 5 ASP C C 175.446 0.3 1 3 2 5 ASP CA C 54.423 0.3 1 4 2 5 ASP CB C 41.177 0.3 1 5 2 5 ASP N N 121.772 0.3 1 6 3 6 THR H H 8.068 0.020 1 7 3 6 THR C C 178.561 0.3 1 8 3 6 THR CA C 59.564 0.3 1 9 3 6 THR CB C 69.776 0.3 1 10 3 6 THR N N 116.266 0.3 1 11 5 8 ASN H H 8.487 0.020 1 12 5 8 ASN C C 175.995 0.3 1 13 5 8 ASN CA C 53.191 0.3 1 14 5 8 ASN CB C 38.891 0.3 1 15 5 8 ASN N N 119.127 0.3 1 16 6 9 LYS H H 8.327 0.020 1 17 6 9 LYS C C 174.989 0.3 1 18 6 9 LYS CA C 56.648 0.3 1 19 6 9 LYS CB C 32.807 0.3 1 20 6 9 LYS N N 122.355 0.3 1 21 7 10 ASP H H 8.340 0.020 1 22 7 10 ASP C C 175.485 0.3 1 23 7 10 ASP CA C 54.731 0.3 1 24 7 10 ASP CB C 40.986 0.3 1 25 7 10 ASP N N 121.223 0.3 1 26 8 11 ASP H H 8.134 0.020 1 27 8 11 ASP C C 175.001 0.3 1 28 8 11 ASP CA C 54.105 0.3 1 29 8 11 ASP CB C 40.923 0.3 1 30 8 11 ASP N N 121.045 0.3 1 31 9 12 SER H H 8.252 0.020 1 32 9 12 SER C C 178.057 0.3 1 33 9 12 SER CA C 59.023 0.3 1 34 9 12 SER CB C 63.739 0.3 1 35 9 12 SER N N 116.217 0.3 1 36 10 13 ILE H H 8.033 0.020 1 37 10 13 ILE C C 176.164 0.3 1 38 10 13 ILE CA C 60.390 0.3 1 39 10 13 ILE CB C 38.181 0.3 1 40 10 13 ILE N N 122.590 0.3 1 41 11 14 ILE H H 8.841 0.020 1 42 11 14 ILE C C 177.132 0.3 1 43 11 14 ILE CA C 58.952 0.3 1 44 11 14 ILE CB C 38.813 0.3 1 45 11 14 ILE N N 128.761 0.3 1 46 12 15 ARG H H 8.239 0.020 1 47 12 15 ARG C C 175.411 0.3 1 48 12 15 ARG CA C 54.400 0.3 1 49 12 15 ARG CB C 32.170 0.3 1 50 12 15 ARG N N 124.725 0.3 1 51 13 16 PHE H H 8.882 0.020 1 52 13 16 PHE C C 178.935 0.3 1 53 13 16 PHE CA C 55.789 0.3 1 54 13 16 PHE CB C 40.689 0.3 1 55 13 16 PHE N N 121.996 0.3 1 56 14 17 SER H H 8.360 0.020 1 57 14 17 SER C C 177.843 0.3 1 58 14 17 SER CA C 57.620 0.3 1 59 14 17 SER CB C 64.556 0.3 1 60 14 17 SER N N 114.994 0.3 1 61 15 18 VAL H H 8.584 0.020 1 62 15 18 VAL C C 178.107 0.3 1 63 15 18 VAL CA C 60.148 0.3 1 64 15 18 VAL CB C 34.487 0.3 1 65 15 18 VAL N N 122.898 0.3 1 66 16 19 SER H H 8.042 0.020 1 67 16 19 SER CA C 56.599 0.3 1 68 16 19 SER CB C 64.537 0.3 1 69 16 19 SER N N 118.778 0.3 1 70 18 21 GLN H H 8.681 0.020 1 71 18 21 GLN C C 173.616 0.3 1 72 18 21 GLN CA C 56.971 0.3 1 73 18 21 GLN CB C 29.348 0.3 1 74 18 21 GLN N N 121.560 0.3 1 75 19 22 GLN H H 8.854 0.020 1 76 19 22 GLN C C 174.588 0.3 1 77 19 22 GLN CA C 59.212 0.3 1 78 19 22 GLN CB C 29.043 0.3 1 79 19 22 GLN N N 123.427 0.3 1 80 20 23 ASN H H 8.821 0.020 1 81 20 23 ASN C C 173.871 0.3 1 82 20 23 ASN CA C 56.540 0.3 1 83 20 23 ASN CB C 36.878 0.3 1 84 20 23 ASN N N 114.623 0.3 1 85 21 24 LEU H H 7.162 0.020 1 86 21 24 LEU C C 173.263 0.3 1 87 21 24 LEU CA C 56.668 0.3 1 88 21 24 LEU CB C 41.697 0.3 1 89 21 24 LEU N N 120.999 0.3 1 90 22 25 LEU H H 7.722 0.020 1 91 22 25 LEU C C 173.200 0.3 1 92 22 25 LEU CA C 57.469 0.3 1 93 22 25 LEU CB C 41.690 0.3 1 94 22 25 LEU N N 121.623 0.3 1 95 23 26 ASP H H 8.549 0.020 1 96 23 26 ASP C C 172.348 0.3 1 97 23 26 ASP CA C 57.515 0.3 1 98 23 26 ASP CB C 39.806 0.3 1 99 23 26 ASP N N 118.184 0.3 1 100 24 27 GLU H H 7.241 0.020 1 101 24 27 GLU C C 171.712 0.3 1 102 24 27 GLU CA C 58.795 0.3 1 103 24 27 GLU CB C 29.033 0.3 1 104 24 27 GLU N N 119.480 0.3 1 105 29 32 ILE H H 8.627 0.020 1 106 29 32 ILE C C 172.037 0.3 1 107 29 32 ILE CA C 57.234 0.3 1 108 29 32 ILE CB C 39.401 0.3 1 109 29 32 ILE N N 119.342 0.3 1 110 30 33 ILE H H 7.906 0.020 1 111 30 33 ILE C C 173.914 0.3 1 112 30 33 ILE CA C 55.828 0.3 1 113 30 33 ILE CB C 38.462 0.3 1 114 30 33 ILE N N 118.940 0.3 1 115 31 34 LYS H H 7.976 0.020 1 116 31 34 LYS C C 173.126 0.3 1 117 31 34 LYS CA C 57.973 0.3 1 118 31 34 LYS CB C 32.721 0.3 1 119 31 34 LYS N N 120.485 0.3 1 120 32 35 ASN H H 7.922 0.020 1 121 32 35 ASN C C 176.109 0.3 1 122 32 35 ASN CA C 53.188 0.3 1 123 32 35 ASN CB C 39.321 0.3 1 124 32 35 ASN N N 113.532 0.3 1 125 33 36 GLY H H 7.710 0.020 1 126 33 36 GLY C C 176.187 0.3 1 127 33 36 GLY CA C 46.765 0.3 1 128 33 36 GLY N N 108.140 0.3 1 129 34 37 TYR H H 8.017 0.020 1 130 34 37 TYR C C 175.460 0.3 1 131 34 37 TYR CA C 58.325 0.3 1 132 34 37 TYR CB C 40.760 0.3 1 133 34 37 TYR N N 118.637 0.3 1 134 35 38 SER H H 9.162 0.020 1 135 35 38 SER C C 176.884 0.3 1 136 35 38 SER CA C 59.501 0.3 1 137 35 38 SER CB C 64.375 0.3 1 138 35 38 SER N N 113.817 0.3 1 139 36 39 SER H H 7.548 0.020 1 140 36 39 SER C C 177.365 0.3 1 141 36 39 SER CA C 57.073 0.3 1 142 36 39 SER CB C 66.110 0.3 1 143 36 39 SER N N 111.845 0.3 1 144 37 40 ARG H H 8.961 0.020 1 145 37 40 ARG C C 173.296 0.3 1 146 37 40 ARG CA C 59.566 0.3 1 147 37 40 ARG CB C 30.924 0.3 1 148 37 40 ARG N N 120.793 0.3 1 149 40 43 LEU CA C 62.945 0.3 1 150 40 43 LEU CB C 30.777 0.3 1 151 40 43 LEU N N 112.841 0.3 1 152 41 44 VAL H H 7.683 0.020 1 153 41 44 VAL C C 173.974 0.3 1 154 41 44 VAL CA C 59.686 0.3 1 155 41 44 VAL CB C 30.734 0.3 1 156 41 44 VAL N N 120.540 0.3 1 157 42 45 ARG H H 6.965 0.020 1 158 42 45 ARG C C 173.237 0.3 1 159 42 45 ARG CA C 57.851 0.3 1 160 42 45 ARG CB C 30.673 0.3 1 161 42 45 ARG N N 118.425 0.3 1 162 43 46 ASP H H 7.718 0.020 1 163 43 46 ASP C C 172.661 0.3 1 164 43 46 ASP CA C 57.544 0.3 1 165 43 46 ASP CB C 39.571 0.3 1 166 43 46 ASP N N 119.353 0.3 1 167 44 47 MET H H 8.397 0.020 1 168 44 47 MET C C 173.078 0.3 1 169 44 47 MET CA C 59.955 0.3 1 170 44 47 MET CB C 33.269 0.3 1 171 44 47 MET N N 120.614 0.3 1 172 46 49 ARG H H 8.447 0.020 1 173 46 49 ARG C C 172.874 0.3 1 174 46 49 ARG CA C 60.505 0.3 1 175 46 49 ARG CB C 29.970 0.3 1 176 46 49 ARG N N 118.724 0.3 1 177 47 50 GLU H H 8.005 0.020 1 178 47 50 GLU C C 172.490 0.3 1 179 47 50 GLU CA C 59.247 0.3 1 180 47 50 GLU CB C 29.813 0.3 1 181 47 50 GLU N N 116.650 0.3 1 182 48 51 LYS H H 7.795 0.020 1 183 48 51 LYS C C 172.888 0.3 1 184 48 51 LYS CA C 57.153 0.3 1 185 48 51 LYS CB C 31.544 0.3 1 186 48 51 LYS N N 118.338 0.3 1 187 49 52 LEU H H 8.161 0.020 1 188 49 52 LEU CA C 56.924 0.3 1 189 49 52 LEU CB C 42.196 0.3 1 190 49 52 LEU N N 118.191 0.3 1 191 50 53 VAL H H 7.643 0.020 1 192 50 53 VAL C C 173.990 0.3 1 193 50 53 VAL CA C 63.828 0.3 1 194 50 53 VAL CB C 32.040 0.3 1 195 50 53 VAL N N 116.712 0.3 1 196 51 54 GLU H H 7.893 0.020 1 197 51 54 GLU C C 174.410 0.3 1 198 51 54 GLU CA C 57.585 0.3 1 199 51 54 GLU CB C 30.045 0.3 1 200 51 54 GLU N N 122.162 0.3 1 201 53 56 ASN H H 8.100 0.020 1 202 53 56 ASN C C 176.219 0.3 1 203 53 56 ASN CA C 53.614 0.3 1 204 53 56 ASN CB C 38.569 0.3 1 205 53 56 ASN N N 117.936 0.3 1 206 54 57 TRP H H 8.075 0.020 1 207 54 57 TRP C C 175.298 0.3 1 208 54 57 TRP CA C 57.853 0.3 1 209 54 57 TRP CB C 29.355 0.3 1 210 54 57 TRP N N 121.709 0.3 1 211 55 58 ALA H H 7.926 0.020 1 212 55 58 ALA C C 174.112 0.3 1 213 55 58 ALA CA C 52.427 0.3 1 214 55 58 ALA CB C 19.402 0.3 1 215 55 58 ALA N N 125.297 0.3 1 216 56 59 GLU H H 7.975 0.020 1 217 56 59 GLU C C 175.227 0.3 1 218 56 59 GLU CA C 56.533 0.3 1 219 56 59 GLU CB C 30.275 0.3 1 220 56 59 GLU N N 119.652 0.3 1 221 57 60 ASP H H 8.168 0.020 1 222 57 60 ASP C C 175.933 0.3 1 223 57 60 ASP CA C 54.263 0.3 1 224 57 60 ASP CB C 41.143 0.3 1 225 57 60 ASP N N 120.719 0.3 1 226 58 61 ASN H H 8.249 0.020 1 227 58 61 ASN C C 178.152 0.3 1 228 58 61 ASN CA C 51.213 0.3 1 229 58 61 ASN CB C 39.042 0.3 1 230 58 61 ASN N N 119.919 0.3 1 231 60 63 ASN H H 8.387 0.020 1 232 60 63 ASN C C 177.325 0.3 1 233 60 63 ASN CA C 53.251 0.3 1 234 60 63 ASN CB C 39.312 0.3 1 235 60 63 ASN N N 118.699 0.3 1 236 61 64 ASP H H 7.763 0.020 1 237 61 64 ASP C C 170.514 0.3 1 238 61 64 ASP CA C 55.899 0.3 1 239 61 64 ASP CB C 42.181 0.3 1 240 61 64 ASP N N 126.020 0.3 1 stop_ save_