data_17675 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H,15N,13C and 13CB chemical shifts of folded state and denatured state for the N-terminal domain of ribosomal protein L9 (NTL9) V3AI4A double mutant ; _BMRB_accession_number 17675 _BMRB_flat_file_name bmr17675.str _Entry_type original _Submission_date 2011-05-30 _Accession_date 2011-05-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; A double mutant V3AI4A of the N-terminal domain of ribosomal protein L9 (NTL9), makes the protein partially unfolded. And the folded state and denatured state are in slow exchange on the NMR time scale ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meng Wenli . . 2 Raleigh Daniel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 210 "13C chemical shifts" 317 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2011-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysis of electrostatic interactions in the denatured state ensemble of the N-terminal domain of L9 under native conditions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21915914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meng Wenli . . 2 Raleigh Daniel P. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3500 _Page_last 3510 _Year 2011 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation2 _Saveframe_category citation _Citation_full . _Citation_title 'Structural analysis of the denatured state ensemble of the N-terminal Domain of L9 under native conditions' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meng Wenli . . 2 Raleigh Daniel P. . stop_ _Journal_abbreviation 'Not known' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NTL9 V3AI4A double mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'folded state' $NTL9_V3AI4A 'denatured state' $NTL9_V3AI4A 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_NTL9_V3AI4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NTL9_V3AI4A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MKAAFLKDVKGKGKKGEIKN VADGYANNFLFKQGLAIEAT PANLKALEAQKQKEQR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ALA 4 ALA 5 PHE 6 LEU 7 LYS 8 ASP 9 VAL 10 LYS 11 GLY 12 LYS 13 GLY 14 LYS 15 LYS 16 GLY 17 GLU 18 ILE 19 LYS 20 ASN 21 VAL 22 ALA 23 ASP 24 GLY 25 TYR 26 ALA 27 ASN 28 ASN 29 PHE 30 LEU 31 PHE 32 LYS 33 GLN 34 GLY 35 LEU 36 ALA 37 ILE 38 GLU 39 ALA 40 THR 41 PRO 42 ALA 43 ASN 44 LEU 45 LYS 46 ALA 47 LEU 48 GLU 49 ALA 50 GLN 51 LYS 52 GLN 53 LYS 54 GLU 55 GLN 56 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-18 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 BMRB 18918 NTL9_V3AI4A_double_mutant 100.00 56 100.00 100.00 2.03e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NTL9_V3AI4A 'Geobacillus stearothermophilus' 1422 Bacteria . Geobacillus stearothermophilus 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 $NTL9_V3AI4A 'recombinant technology' . Escherichia coli BL21(DE3) pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NTL9_V3AI4A 0.5 mM '[U-99% 15N]' DSS 0.4 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium acetate' 20 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NTL9_V3AI4A 0.5 mM '[U-99% 13C; U-99% 15N]' DSS 0.4 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium acetate' 20 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_sample save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_sample save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N_sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N_sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N_sample save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N_sample save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N_sample save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N_sample 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' 0.12 . M pH 5.5 . pH pressure 1 . atm temperature 285 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_folded_state_assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $15N_sample $13C15N_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'folded state' _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 CA C 54.46 0.20 1 2 1 1 MET CB C 32.96 0.20 1 3 2 2 LYS H H 9.22 0.02 1 4 2 2 LYS HA H 4.77 0.02 1 5 2 2 LYS C C 174.66 0.20 1 6 2 2 LYS CA C 56.51 0.20 1 7 2 2 LYS CB C 32.97 0.20 1 8 2 2 LYS N N 127.72 0.20 1 9 3 3 ALA H H 9.24 0.02 1 10 3 3 ALA HA H 5.01 0.02 1 11 3 3 ALA C C 173.89 0.20 1 12 3 3 ALA CA C 50.53 0.20 1 13 3 3 ALA CB C 22.50 0.20 1 14 3 3 ALA N N 129.67 0.20 1 15 4 4 ALA H H 9.10 0.02 1 16 4 4 ALA HA H 5.34 0.02 1 17 4 4 ALA C C 177.39 0.20 1 18 4 4 ALA CA C 49.73 0.20 1 19 4 4 ALA CB C 19.39 0.20 1 20 4 4 ALA N N 123.68 0.20 1 21 5 5 PHE H H 9.06 0.02 1 22 5 5 PHE HA H 4.28 0.02 1 23 5 5 PHE C C 177.77 0.20 1 24 5 5 PHE CA C 60.51 0.20 1 25 5 5 PHE CB C 38.85 0.20 1 26 5 5 PHE N N 122.37 0.20 1 27 6 6 LEU H H 9.25 0.02 1 28 6 6 LEU HA H 4.38 0.02 1 29 6 6 LEU C C 176.22 0.20 1 30 6 6 LEU CA C 55.11 0.20 1 31 6 6 LEU CB C 42.53 0.20 1 32 6 6 LEU N N 126.32 0.20 1 33 7 7 LYS H H 7.85 0.02 1 34 7 7 LYS HA H 4.41 0.02 1 35 7 7 LYS C C 173.66 0.20 1 36 7 7 LYS CA C 53.91 0.20 1 37 7 7 LYS CB C 37.28 0.20 1 38 7 7 LYS N N 117.05 0.20 1 39 8 8 ASP H H 8.46 0.02 1 40 8 8 ASP HA H 4.62 0.02 1 41 8 8 ASP C C 176.88 0.20 1 42 8 8 ASP CA C 55.55 0.20 1 43 8 8 ASP CB C 40.75 0.20 1 44 8 8 ASP N N 118.31 0.20 1 45 9 9 VAL H H 8.85 0.02 1 46 9 9 VAL HA H 4.23 0.02 1 47 9 9 VAL C C 175.83 0.20 1 48 9 9 VAL CA C 61.80 0.20 1 49 9 9 VAL CB C 34.31 0.20 1 50 9 9 VAL N N 123.51 0.20 1 51 10 10 LYS H H 8.94 0.02 1 52 10 10 LYS HA H 4.03 0.02 1 53 10 10 LYS C C 177.78 0.20 1 54 10 10 LYS CA C 59.03 0.20 1 55 10 10 LYS CB C 32.21 0.20 1 56 10 10 LYS N N 131.01 0.20 1 57 11 11 GLY H H 8.96 0.02 1 58 11 11 GLY HA2 H 3.72 0.02 . 59 11 11 GLY C C 173.88 0.20 1 60 11 11 GLY CA C 45.49 0.20 1 61 11 11 GLY N N 115.10 0.20 1 62 12 12 LYS H H 8.31 0.02 1 63 12 12 LYS HA H 4.69 0.02 1 64 12 12 LYS C C 175.79 0.20 1 65 12 12 LYS CA C 55.63 0.20 1 66 12 12 LYS N N 118.69 0.20 1 67 13 13 GLY H H 8.01 0.02 1 68 13 13 GLY HA2 H 3.66 0.02 . 69 13 13 GLY C C 170.74 0.20 1 70 13 13 GLY CA C 45.37 0.20 1 71 13 13 GLY N N 105.95 0.20 1 72 14 14 LYS H H 8.50 0.02 1 73 14 14 LYS HA H 4.66 0.02 1 74 14 14 LYS C C 175.43 0.20 1 75 14 14 LYS CA C 53.74 0.20 1 76 14 14 LYS CB C 34.61 0.20 1 77 14 14 LYS N N 121.89 0.20 1 78 15 15 LYS H H 8.96 0.02 1 79 15 15 LYS HA H 3.37 0.02 1 80 15 15 LYS C C 177.40 0.20 1 81 15 15 LYS CA C 58.92 0.20 1 82 15 15 LYS CB C 32.74 0.20 1 83 15 15 LYS N N 120.76 0.20 1 84 16 16 GLY H H 8.72 0.02 1 85 16 16 GLY HA2 H 3.66 0.02 . 86 16 16 GLY C C 174.63 0.20 1 87 16 16 GLY CA C 45.22 0.20 1 88 16 16 GLY N N 115.48 0.20 1 89 17 17 GLU H H 8.52 0.02 1 90 17 17 GLU HA H 4.32 0.02 1 91 17 17 GLU C C 175.58 0.20 1 92 17 17 GLU CA C 57.17 0.20 1 93 17 17 GLU CB C 31.61 0.20 1 94 17 17 GLU N N 121.11 0.20 1 95 18 18 ILE H H 8.42 0.02 1 96 18 18 ILE HA H 5.41 0.02 1 97 18 18 ILE C C 176.88 0.20 1 98 18 18 ILE CA C 60.26 0.20 1 99 18 18 ILE CB C 39.27 0.20 1 100 18 18 ILE N N 122.13 0.20 1 101 19 19 LYS H H 9.09 0.02 1 102 19 19 LYS HA H 4.93 0.02 1 103 19 19 LYS C C 174.98 0.20 1 104 19 19 LYS CA C 54.06 0.20 1 105 19 19 LYS CB C 36.61 0.20 1 106 19 19 LYS N N 124.31 0.20 1 107 20 20 ASN H H 8.88 0.02 1 108 20 20 ASN HA H 5.28 0.02 1 109 20 20 ASN C C 175.41 0.20 1 110 20 20 ASN CA C 53.69 0.20 1 111 20 20 ASN CB C 39.10 0.20 1 112 20 20 ASN N N 120.60 0.20 1 113 21 21 VAL H H 8.96 0.02 1 114 21 21 VAL HA H 4.69 0.02 1 115 21 21 VAL C C 174.27 0.20 1 116 21 21 VAL CA C 58.82 0.20 1 117 21 21 VAL CB C 35.97 0.20 1 118 21 21 VAL N N 119.55 0.20 1 119 22 22 ALA H H 8.73 0.02 1 120 22 22 ALA HA H 4.33 0.02 1 121 22 22 ALA C C 178.96 0.20 1 122 22 22 ALA CA C 52.96 0.20 1 123 22 22 ALA CB C 19.07 0.20 1 124 22 22 ALA N N 126.55 0.20 1 125 23 23 ASP H H 8.70 0.02 1 126 23 23 ASP HA H 4.07 0.02 1 127 23 23 ASP C C 178.00 0.20 1 128 23 23 ASP CA C 58.18 0.20 1 129 23 23 ASP CB C 40.35 0.20 1 130 23 23 ASP N N 122.69 0.20 1 131 24 24 GLY H H 8.88 0.02 1 132 24 24 GLY HA2 H 3.97 0.02 . 133 24 24 GLY C C 175.76 0.20 1 134 24 24 GLY CA C 47.34 0.20 1 135 24 24 GLY N N 106.72 0.20 1 136 25 25 TYR H H 7.16 0.02 1 137 25 25 TYR HA H 4.48 0.02 1 138 25 25 TYR C C 178.36 0.20 1 139 25 25 TYR CA C 60.28 0.20 1 140 25 25 TYR CB C 38.88 0.20 1 141 25 25 TYR N N 122.37 0.20 1 142 26 26 ALA C C 177.78 0.20 1 143 26 26 ALA CA C 55.07 0.20 1 144 26 26 ALA CB C 18.22 0.20 1 145 27 27 ASN H H 8.31 0.02 1 146 27 27 ASN HA H 4.34 0.02 1 147 27 27 ASN C C 177.48 0.20 1 148 27 27 ASN CA C 56.26 0.20 1 149 27 27 ASN CB C 38.87 0.20 1 150 27 27 ASN N N 112.83 0.20 1 151 28 28 ASN H H 8.27 0.02 1 152 28 28 ASN HA H 4.67 0.02 1 153 28 28 ASN C C 175.62 0.20 1 154 28 28 ASN CA C 54.67 0.20 1 155 28 28 ASN CB C 39.00 0.20 1 156 28 28 ASN N N 113.51 0.20 1 157 29 29 PHE H H 7.68 0.02 1 158 29 29 PHE HA H 4.64 0.02 1 159 29 29 PHE C C 175.14 0.20 1 160 29 29 PHE CA C 60.24 0.20 1 161 29 29 PHE CB C 40.55 0.20 1 162 29 29 PHE N N 117.82 0.20 1 163 30 30 LEU H H 7.44 0.02 1 164 30 30 LEU HA H 3.83 0.02 1 165 30 30 LEU CA C 58.22 0.20 1 166 30 30 LEU CB C 42.94 0.20 1 167 30 30 LEU N N 116.74 0.20 1 168 31 31 PHE C C 180.17 0.20 1 169 31 31 PHE CA C 56.28 0.20 1 170 31 31 PHE CB C 36.50 0.20 1 171 32 32 LYS H H 7.02 0.02 1 172 32 32 LYS HA H 4.18 0.02 1 173 32 32 LYS C C 177.94 0.20 1 174 32 32 LYS CA C 58.49 0.20 1 175 32 32 LYS CB C 32.92 0.20 1 176 32 32 LYS N N 119.93 0.20 1 177 33 33 GLN H H 7.49 0.02 1 178 33 33 GLN HA H 4.30 0.02 1 179 33 33 GLN C C 176.42 0.20 1 180 33 33 GLN CA C 55.75 0.20 1 181 33 33 GLN CB C 28.86 0.20 1 182 33 33 GLN N N 113.30 0.20 1 183 34 34 GLY H H 7.62 0.02 1 184 34 34 GLY HA2 H 3.95 0.02 . 185 34 34 GLY C C 174.19 0.20 1 186 34 34 GLY CA C 46.41 0.20 1 187 34 34 GLY N N 107.28 0.20 1 188 35 35 LEU H H 7.96 0.02 1 189 35 35 LEU HA H 4.15 0.02 1 190 35 35 LEU C C 176.46 0.20 1 191 35 35 LEU CA C 55.64 0.20 1 192 35 35 LEU CB C 42.84 0.20 1 193 35 35 LEU N N 115.66 0.20 1 194 36 36 ALA H H 7.48 0.02 1 195 36 36 ALA HA H 5.01 0.02 1 196 36 36 ALA C C 173.48 0.20 1 197 36 36 ALA CA C 50.33 0.20 1 198 36 36 ALA CB C 23.62 0.20 1 199 36 36 ALA N N 116.04 0.20 1 200 37 37 ILE H H 8.52 0.02 1 201 37 37 ILE HA H 4.12 0.02 1 202 37 37 ILE C C 173.72 0.20 1 203 37 37 ILE CA C 59.69 0.20 1 204 37 37 ILE CB C 42.91 0.20 1 205 37 37 ILE N N 115.58 0.20 1 206 38 38 GLU H H 8.40 0.02 1 207 38 38 GLU HA H 4.24 0.02 1 208 38 38 GLU C C 177.71 0.20 1 209 38 38 GLU CA C 57.90 0.20 1 210 38 38 GLU CB C 29.30 0.20 1 211 38 38 GLU N N 125.76 0.20 1 212 39 39 ALA H H 8.64 0.02 1 213 39 39 ALA HA H 4.34 0.02 1 214 39 39 ALA C C 176.91 0.20 1 215 39 39 ALA CA C 51.28 0.20 1 216 39 39 ALA CB C 17.52 0.20 1 217 39 39 ALA N N 132.17 0.20 1 218 40 40 THR H H 8.01 0.02 1 219 40 40 THR HA H 4.67 0.02 1 220 40 40 THR C C 173.27 0.20 1 221 40 40 THR CA C 59.69 0.20 1 222 40 40 THR CB C 68.41 0.20 1 223 40 40 THR N N 114.30 0.20 1 224 41 41 PRO C C 179.72 0.20 1 225 41 41 PRO CA C 66.17 0.20 1 226 41 41 PRO CB C 31.87 0.20 1 227 42 42 ALA H H 8.38 0.02 1 228 42 42 ALA HA H 4.13 0.02 1 229 42 42 ALA C C 180.92 0.20 1 230 42 42 ALA CA C 55.21 0.20 1 231 42 42 ALA CB C 18.68 0.20 1 232 42 42 ALA N N 118.20 0.20 1 233 43 43 ASN H H 7.84 0.02 1 234 43 43 ASN HA H 4.59 0.02 1 235 43 43 ASN C C 178.57 0.20 1 236 43 43 ASN CA C 55.07 0.20 1 237 43 43 ASN CB C 37.21 0.20 1 238 43 43 ASN N N 119.05 0.20 1 239 44 44 LEU H H 8.63 0.02 1 240 44 44 LEU HA H 4.05 0.02 1 241 44 44 LEU C C 180.12 0.20 1 242 44 44 LEU CA C 57.92 0.20 1 243 44 44 LEU CB C 40.70 0.20 1 244 44 44 LEU N N 120.44 0.20 1 245 45 45 LYS H H 8.01 0.02 1 246 45 45 LYS HA H 4.12 0.02 1 247 45 45 LYS C C 179.34 0.20 1 248 45 45 LYS CA C 59.14 0.20 1 249 45 45 LYS CB C 32.28 0.20 1 250 45 45 LYS N N 120.68 0.20 1 251 46 46 ALA H H 7.63 0.02 1 252 46 46 ALA HA H 4.23 0.02 1 253 46 46 ALA C C 180.63 0.20 1 254 46 46 ALA CA C 54.83 0.20 1 255 46 46 ALA CB C 18.08 0.20 1 256 46 46 ALA N N 122.44 0.20 1 257 47 47 LEU H H 7.94 0.02 1 258 47 47 LEU HA H 4.12 0.02 1 259 47 47 LEU C C 179.87 0.20 1 260 47 47 LEU CA C 57.66 0.20 1 261 47 47 LEU CB C 42.03 0.20 1 262 47 47 LEU N N 119.73 0.20 1 263 48 48 GLU H H 7.93 0.02 1 264 48 48 GLU HA H 4.09 0.02 1 265 48 48 GLU C C 178.56 0.20 1 266 48 48 GLU CA C 58.62 0.20 1 267 48 48 GLU CB C 29.62 0.20 1 268 48 48 GLU N N 120.26 0.20 1 269 49 49 ALA H H 7.87 0.02 1 270 49 49 ALA HA H 4.23 0.02 1 271 49 49 ALA C C 179.89 0.20 1 272 49 49 ALA CA C 54.19 0.20 1 273 49 49 ALA CB C 18.39 0.20 1 274 49 49 ALA N N 121.71 0.20 1 275 50 50 GLN H H 7.81 0.02 1 276 50 50 GLN HA H 4.17 0.02 1 277 50 50 GLN C C 177.50 0.20 1 278 50 50 GLN CA C 57.53 0.20 1 279 50 50 GLN CB C 28.81 0.20 1 280 50 50 GLN N N 117.83 0.20 1 281 51 51 LYS H H 7.87 0.02 1 282 51 51 LYS HA H 4.19 0.02 1 283 51 51 LYS C C 178.12 0.20 1 284 51 51 LYS CA C 58.11 0.20 1 285 51 51 LYS CB C 32.62 0.20 1 286 51 51 LYS N N 120.55 0.20 1 287 52 52 GLN H H 8.04 0.02 1 288 52 52 GLN HA H 4.21 0.02 1 289 52 52 GLN C C 177.19 0.20 1 290 52 52 GLN CA C 56.88 0.20 1 291 52 52 GLN CB C 29.07 0.20 1 292 52 52 GLN N N 118.88 0.20 1 293 53 53 LYS H H 7.97 0.02 1 294 53 53 LYS HA H 4.24 0.02 1 295 53 53 LYS C C 177.20 0.20 1 296 53 53 LYS CA C 57.48 0.20 1 297 53 53 LYS CB C 32.88 0.20 1 298 53 53 LYS N N 120.69 0.20 1 299 54 54 GLU H H 8.10 0.02 1 300 54 54 GLU HA H 4.26 0.02 1 301 54 54 GLU C C 176.57 0.20 1 302 54 54 GLU CA C 56.76 0.20 1 303 54 54 GLU CB C 30.30 0.20 1 304 54 54 GLU N N 120.22 0.20 1 305 55 55 GLN H H 8.18 0.02 1 306 55 55 GLN HA H 4.34 0.02 1 307 55 55 GLN C C 175.18 0.20 1 308 55 55 GLN CA C 56.22 0.20 1 309 55 55 GLN CB C 29.53 0.20 1 310 55 55 GLN N N 121.31 0.20 1 311 56 56 ARG H H 8.02 0.02 1 312 56 56 ARG HA H 4.21 0.02 1 313 56 56 ARG N N 128.18 0.20 1 stop_ save_ save_denatured_state_assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $15N_sample $13C15N_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'denatured state' _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 C C 172.33 0.20 1 2 1 1 MET CA C 54.99 0.20 1 3 1 1 MET CB C 32.98 0.20 1 4 2 2 LYS H H 8.73 0.02 1 5 2 2 LYS HA H 4.35 0.02 1 6 2 2 LYS C C 175.91 0.20 1 7 2 2 LYS CA C 56.44 0.20 1 8 2 2 LYS CB C 33.36 0.20 1 9 2 2 LYS N N 125.03 0.20 1 10 3 3 ALA H H 8.50 0.02 1 11 3 3 ALA HA H 4.22 0.02 1 12 3 3 ALA C C 177.45 0.20 1 13 3 3 ALA CA C 52.55 0.20 1 14 3 3 ALA CB C 19.42 0.20 1 15 3 3 ALA N N 126.78 0.20 1 16 4 4 ALA H H 8.33 0.02 1 17 4 4 ALA HA H 4.22 0.02 1 18 4 4 ALA C C 177.52 0.20 1 19 4 4 ALA CA C 52.53 0.20 1 20 4 4 ALA CB C 19.47 0.20 1 21 4 4 ALA N N 123.67 0.20 1 22 5 5 PHE H H 8.13 0.02 1 23 5 5 PHE HA H 4.62 0.02 1 24 5 5 PHE C C 175.68 0.20 1 25 5 5 PHE CA C 57.62 0.20 1 26 5 5 PHE CB C 39.54 0.20 1 27 5 5 PHE N N 119.11 0.20 1 28 6 6 LEU H H 8.13 0.02 1 29 6 6 LEU HA H 4.33 0.02 1 30 6 6 LEU C C 176.91 0.20 1 31 6 6 LEU CA C 55.05 0.20 1 32 6 6 LEU CB C 42.58 0.20 1 33 6 6 LEU N N 124.38 0.20 1 34 7 7 LYS H H 8.18 0.02 1 35 7 7 LYS HA H 4.25 0.02 1 36 7 7 LYS C C 176.21 0.20 1 37 7 7 LYS CA C 56.55 0.20 1 38 7 7 LYS CB C 33.25 0.20 1 39 7 7 LYS N N 122.17 0.20 1 40 8 8 ASP H H 8.34 0.02 1 41 8 8 ASP HA H 4.62 0.02 1 42 8 8 ASP C C 176.34 0.20 1 43 8 8 ASP CA C 54.21 0.20 1 44 8 8 ASP CB C 41.20 0.20 1 45 8 8 ASP N N 121.73 0.20 1 46 9 9 VAL H H 8.14 0.02 1 47 9 9 VAL HA H 4.15 0.02 1 48 9 9 VAL C C 176.63 0.20 1 49 9 9 VAL CA C 62.59 0.20 1 50 9 9 VAL CB C 32.51 0.20 1 51 9 9 VAL N N 120.95 0.20 1 52 10 10 LYS H H 8.44 0.02 1 53 10 10 LYS HA H 4.30 0.02 1 54 10 10 LYS C C 177.43 0.20 1 55 10 10 LYS CA C 56.64 0.20 1 56 10 10 LYS CB C 32.85 0.20 1 57 10 10 LYS N N 124.71 0.20 1 58 11 11 GLY H H 8.43 0.02 1 59 11 11 GLY HA2 H 3.96 0.02 . 60 11 11 GLY C C 174.27 0.20 1 61 11 11 GLY CA C 45.41 0.20 1 62 11 11 GLY N N 110.09 0.20 1 63 12 12 LYS H H 8.28 0.02 1 64 12 12 LYS HA H 4.36 0.02 1 65 12 12 LYS C C 177.43 0.20 1 66 12 12 LYS CA C 56.34 0.20 1 67 12 12 LYS CB C 33.23 0.20 1 68 12 12 LYS N N 120.82 0.20 1 69 13 13 GLY H H 8.52 0.02 1 70 13 13 GLY HA2 H 3.96 0.02 . 71 13 13 GLY C C 174.26 0.20 1 72 13 13 GLY CA C 45.35 0.20 1 73 13 13 GLY N N 110.12 0.20 1 74 14 14 LYS H H 8.29 0.02 1 75 14 14 LYS HA H 4.30 0.02 1 76 14 14 LYS C C 177.05 0.20 1 77 14 14 LYS CA C 56.26 0.20 1 78 14 14 LYS CB C 33.37 0.20 1 79 14 14 LYS N N 121.30 0.20 1 80 15 15 LYS H H 8.51 0.02 1 81 15 15 LYS HA H 4.27 0.02 1 82 15 15 LYS C C 177.38 0.20 1 83 15 15 LYS CA C 56.79 0.20 1 84 15 15 LYS CB C 32.90 0.20 1 85 15 15 LYS N N 123.23 0.20 1 86 16 16 GLY H H 8.49 0.02 1 87 16 16 GLY HA2 H 3.92 0.02 . 88 16 16 GLY C C 174.03 0.20 1 89 16 16 GLY CA C 45.31 0.20 1 90 16 16 GLY N N 110.66 0.20 1 91 17 17 GLU H H 8.22 0.02 1 92 17 17 GLU HA H 4.31 0.02 1 93 17 17 GLU C C 176.55 0.20 1 94 17 17 GLU CA C 56.36 0.20 1 95 17 17 GLU CB C 30.61 0.20 1 96 17 17 GLU N N 120.81 0.20 1 97 18 18 ILE H H 8.34 0.02 1 98 18 18 ILE HA H 4.16 0.02 1 99 18 18 ILE C C 176.39 0.20 1 100 18 18 ILE CA C 61.01 0.20 1 101 18 18 ILE CB C 38.47 0.20 1 102 18 18 ILE N N 123.36 0.20 1 103 19 19 LYS H H 8.49 0.02 1 104 19 19 LYS HA H 4.32 0.02 1 105 19 19 LYS C C 176.13 0.20 1 106 19 19 LYS CA C 56.18 0.20 1 107 19 19 LYS CB C 33.40 0.20 1 108 19 19 LYS N N 126.41 0.20 1 109 20 20 ASN H H 8.56 0.02 1 110 20 20 ASN HA H 4.71 0.02 1 111 20 20 ASN C C 175.43 0.20 1 112 20 20 ASN CA C 53.39 0.20 1 113 20 20 ASN CB C 38.97 0.20 1 114 20 20 ASN N N 120.95 0.20 1 115 21 21 VAL H H 8.21 0.02 1 116 21 21 VAL HA H 4.07 0.02 1 117 21 21 VAL C C 176.20 0.20 1 118 21 21 VAL CA C 62.63 0.20 1 119 21 21 VAL CB C 32.75 0.20 1 120 21 21 VAL N N 121.06 0.20 1 121 22 22 ALA H H 8.40 0.02 1 122 22 22 ALA HA H 4.30 0.02 1 123 22 22 ALA C C 177.79 0.20 1 124 22 22 ALA CA C 52.75 0.20 1 125 22 22 ALA CB C 19.19 0.20 1 126 22 22 ALA N N 126.89 0.20 1 127 23 23 ASP H H 8.20 0.02 1 128 23 23 ASP HA H 4.54 0.02 1 129 23 23 ASP C C 177.04 0.20 1 130 23 23 ASP CA C 54.69 0.20 1 131 23 23 ASP CB C 41.07 0.20 1 132 23 23 ASP N N 119.72 0.20 1 133 24 24 GLY H H 8.26 0.02 1 134 24 24 GLY HA2 H 3.86 0.02 . 135 24 24 GLY C C 174.39 0.20 1 136 24 24 GLY CA C 45.55 0.20 1 137 24 24 GLY N N 109.04 0.20 1 138 25 25 TYR H H 8.03 0.02 1 139 25 25 TYR HA H 4.50 0.02 1 140 25 25 TYR C C 176.19 0.20 1 141 25 25 TYR CA C 58.40 0.20 1 142 25 25 TYR CB C 38.75 0.20 1 143 25 25 TYR N N 120.19 0.20 1 144 26 26 ALA H H 8.20 0.02 1 145 26 26 ALA HA H 4.21 0.02 1 146 26 26 ALA C C 177.69 0.20 1 147 26 26 ALA CA C 53.00 0.20 1 148 26 26 ALA CB C 19.17 0.20 1 149 26 26 ALA N N 124.44 0.20 1 150 27 27 ASN H H 8.22 0.02 1 151 27 27 ASN HA H 4.62 0.02 1 152 27 27 ASN C C 175.26 0.20 1 153 27 27 ASN CA C 53.58 0.20 1 154 27 27 ASN CB C 38.73 0.20 1 155 27 27 ASN N N 116.99 0.20 1 156 28 28 ASN H H 8.21 0.02 1 157 28 28 ASN HA H 4.63 0.02 1 158 28 28 ASN C C 175.37 0.20 1 159 28 28 ASN CA C 53.71 0.20 1 160 28 28 ASN CB C 38.72 0.20 1 161 28 28 ASN N N 118.68 0.20 1 162 29 29 PHE H H 8.13 0.02 1 163 29 29 PHE HA H 4.51 0.02 1 164 29 29 PHE C C 175.99 0.20 1 165 29 29 PHE CA C 58.57 0.20 1 166 29 29 PHE CB C 39.23 0.20 1 167 29 29 PHE N N 120.12 0.20 1 168 30 30 LEU H H 7.97 0.02 1 169 30 30 LEU HA H 4.18 0.02 1 170 30 30 LEU C C 177.29 0.20 1 171 30 30 LEU CA C 55.65 0.20 1 172 30 30 LEU CB C 42.32 0.20 1 173 30 30 LEU N N 120.12 0.20 1 174 31 31 PHE H H 8.03 0.02 1 175 31 31 PHE HA H 4.54 0.02 1 176 31 31 PHE C C 176.21 0.20 1 177 31 31 PHE CA C 58.15 0.20 1 178 31 31 PHE CB C 39.40 0.20 1 179 31 31 PHE N N 120.42 0.20 1 180 32 32 LYS H H 8.14 0.02 1 181 32 32 LYS HA H 4.20 0.02 1 182 32 32 LYS C C 176.54 0.20 1 183 32 32 LYS CA C 56.66 0.20 1 184 32 32 LYS CB C 33.20 0.20 1 185 32 32 LYS N N 122.65 0.20 1 186 33 33 GLN H H 8.34 0.02 1 187 33 33 GLN HA H 4.23 0.02 1 188 33 33 GLN C C 176.60 0.20 1 189 33 33 GLN CA C 56.29 0.20 1 190 33 33 GLN CB C 29.47 0.20 1 191 33 33 GLN N N 121.35 0.20 1 192 34 34 GLY H H 8.37 0.02 1 193 34 34 GLY HA2 H 3.91 0.02 . 194 34 34 GLY C C 174.11 0.20 1 195 34 34 GLY CA C 45.45 0.20 1 196 34 34 GLY N N 109.73 0.20 1 197 35 35 LEU H H 7.99 0.02 1 198 35 35 LEU HA H 4.34 0.02 1 199 35 35 LEU C C 177.15 0.20 1 200 35 35 LEU CA C 54.99 0.20 1 201 35 35 LEU CB C 42.88 0.20 1 202 35 35 LEU N N 121.57 0.20 1 203 36 36 ALA H H 8.29 0.02 1 204 36 36 ALA HA H 4.31 0.02 1 205 36 36 ALA C C 177.66 0.20 1 206 36 36 ALA CA C 52.39 0.20 1 207 36 36 ALA CB C 19.12 0.20 1 208 36 36 ALA N N 125.15 0.20 1 209 37 37 ILE H H 8.11 0.02 1 210 37 37 ILE HA H 4.14 0.02 1 211 37 37 ILE C C 176.47 0.20 1 212 37 37 ILE CA C 61.01 0.20 1 213 37 37 ILE CB C 38.88 0.20 1 214 37 37 ILE N N 120.48 0.20 1 215 38 38 GLU H H 8.48 0.02 1 216 38 38 GLU HA H 4.24 0.02 1 217 38 38 GLU C C 176.20 0.20 1 218 38 38 GLU CA C 56.38 0.20 1 219 38 38 GLU CB C 30.30 0.20 1 220 38 38 GLU N N 125.19 0.20 1 221 39 39 ALA H H 8.40 0.02 1 222 39 39 ALA HA H 4.38 0.02 1 223 39 39 ALA C C 177.60 0.20 1 224 39 39 ALA CA C 52.17 0.20 1 225 39 39 ALA CB C 19.21 0.20 1 226 39 39 ALA N N 126.44 0.20 1 227 40 40 THR H H 8.23 0.02 1 228 40 40 THR HA H 4.61 0.02 1 229 40 40 THR C C 173.17 0.20 1 230 40 40 THR CA C 60.29 0.20 1 231 40 40 THR CB C 69.43 0.20 1 232 40 40 THR N N 116.13 0.20 1 233 41 41 PRO C C 177.75 0.20 1 234 41 41 PRO CA C 64.06 0.20 1 235 41 41 PRO CB C 32.13 0.20 1 236 42 42 ALA H H 8.45 0.02 1 237 42 42 ALA HA H 4.16 0.02 1 238 42 42 ALA C C 178.73 0.20 1 239 42 42 ALA CA C 53.80 0.20 1 240 42 42 ALA CB C 19.02 0.20 1 241 42 42 ALA N N 122.82 0.20 1 242 43 43 ASN H H 8.28 0.02 1 243 43 43 ASN HA H 4.65 0.02 1 244 43 43 ASN C C 176.34 0.20 1 245 43 43 ASN CA C 53.93 0.20 1 246 43 43 ASN CB C 38.37 0.20 1 247 43 43 ASN N N 117.44 0.20 1 248 44 44 LEU H H 8.15 0.02 1 249 44 44 LEU HA H 4.22 0.02 1 250 44 44 LEU C C 178.78 0.20 1 251 44 44 LEU CA C 56.88 0.20 1 252 44 44 LEU CB C 41.93 0.20 1 253 44 44 LEU N N 122.16 0.20 1 254 45 45 LYS C C 178.12 0.20 1 255 45 45 LYS CA C 58.02 0.20 1 256 45 45 LYS CB C 32.43 0.20 1 257 46 46 ALA H H 8.13 0.02 1 258 46 46 ALA HA H 4.23 0.02 1 259 46 46 ALA C C 179.39 0.20 1 260 46 46 ALA CA C 53.92 0.20 1 261 46 46 ALA CB C 18.61 0.20 1 262 46 46 ALA N N 124.45 0.20 1 263 47 47 LEU H H 8.03 0.02 1 264 47 47 LEU HA H 4.21 0.02 1 265 47 47 LEU C C 178.94 0.20 1 266 47 47 LEU CA C 56.66 0.20 1 267 47 47 LEU CB C 41.85 0.20 1 268 47 47 LEU N N 120.42 0.20 1 269 48 48 GLU H H 8.15 0.02 1 270 48 48 GLU HA H 4.15 0.02 1 271 48 48 GLU C C 177.74 0.20 1 272 48 48 GLU CA C 58.04 0.20 1 273 48 48 GLU CB C 29.83 0.20 1 274 48 48 GLU N N 120.68 0.20 1 275 49 49 ALA H H 8.08 0.02 1 276 49 49 ALA HA H 4.23 0.02 1 277 49 49 ALA C C 179.07 0.20 1 278 49 49 ALA CA C 53.78 0.20 1 279 49 49 ALA CB C 18.69 0.20 1 280 49 49 ALA N N 123.04 0.20 1 281 50 50 GLN H H 8.05 0.02 1 282 50 50 GLN HA H 4.21 0.02 1 283 50 50 GLN C C 177.09 0.20 1 284 50 50 GLN CA C 56.81 0.20 1 285 50 50 GLN CB C 29.16 0.20 1 286 50 50 GLN N N 118.55 0.20 1 287 51 51 LYS H H 8.08 0.02 1 288 51 51 LYS HA H 4.23 0.02 1 289 51 51 LYS C C 177.56 0.20 1 290 51 51 LYS CA C 56.66 0.20 1 291 51 51 LYS CB C 32.84 0.20 1 292 51 51 LYS N N 121.32 0.20 1 293 52 52 GLN H H 8.26 0.02 1 294 52 52 GLN HA H 4.23 0.02 1 295 52 52 GLN C C 176.63 0.20 1 296 52 52 GLN CA C 56.56 0.20 1 297 52 52 GLN CB C 29.30 0.20 1 298 52 52 GLN N N 119.83 0.20 1 299 53 53 LYS H H 8.19 0.02 1 300 53 53 LYS HA H 4.26 0.02 1 301 53 53 LYS C C 177.02 0.20 1 302 53 53 LYS CA C 57.02 0.20 1 303 53 53 LYS CB C 33.13 0.20 1 304 53 53 LYS N N 121.81 0.20 1 305 54 54 GLU H H 8.29 0.02 1 306 54 54 GLU HA H 4.28 0.02 1 307 54 54 GLU C C 176.42 0.20 1 308 54 54 GLU CA C 56.68 0.20 1 309 54 54 GLU CB C 30.16 0.20 1 310 54 54 GLU N N 121.10 0.20 1 311 55 55 GLN H H 8.31 0.02 1 312 55 55 GLN HA H 4.37 0.02 1 313 55 55 GLN C C 175.11 0.20 1 314 55 55 GLN CA C 56.10 0.20 1 315 55 55 GLN CB C 29.55 0.20 1 316 55 55 GLN N N 121.89 0.20 1 317 56 56 ARG H H 8.06 0.02 1 318 56 56 ARG HA H 4.21 0.02 1 319 56 56 ARG N N 128.37 0.20 1 stop_ save_