data_25296 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hha-H-NS46 charge zipper complex ; _BMRB_accession_number 25296 _BMRB_flat_file_name bmr25296.str _Entry_type original _Submission_date 2014-10-24 _Accession_date 2014-10-24 _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 Cordeiro Tiago N. . 2 Garcia Jesus . . 3 Bernado Pau . . 4 Millet Oscar . . 5 Pons Miquel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-03 update BMRB 'update entry citation' 2015-07-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5166 'Assigned Chemical shifts of unbound Hha' stop_ _Original_release_date 2015-07-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Three-protein Charge Zipper Stabilizes a Complex Modulating Bacterial Gene Silencing. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26085102 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cordeiro Tiago N. . 2 Garcia Jesus . . 3 Bernado Pau . . 4 Millet Oscar . . 5 Pons Miquel . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 290 _Journal_issue 35 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21200 _Page_last 21212 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hha-H-NS46 charge zipper complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2_1 $entity_2 entity_2_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8068.402 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; EKLTKTDYLMRLRRCQTIDT LERVIEKNKYELSDNELAVF YSAADHRLAELTMNKLYDKI PSSVWKFIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 GLU 2 4 LYS 3 6 LEU 4 7 THR 5 8 LYS 6 9 THR 7 10 ASP 8 11 TYR 9 12 LEU 10 13 MET 11 14 ARG 12 15 LEU 13 16 ARG 14 17 ARG 15 18 CYS 16 19 GLN 17 20 THR 18 21 ILE 19 22 ASP 20 23 THR 21 24 LEU 22 25 GLU 23 26 ARG 24 27 VAL 25 28 ILE 26 29 GLU 27 30 LYS 28 31 ASN 29 32 LYS 30 33 TYR 31 34 GLU 32 35 LEU 33 36 SER 34 37 ASP 35 38 ASN 36 39 GLU 37 40 LEU 38 41 ALA 39 42 VAL 40 43 PHE 41 44 TYR 42 45 SER 43 46 ALA 44 47 ALA 45 48 ASP 46 49 HIS 47 50 ARG 48 51 LEU 49 52 ALA 50 53 GLU 51 54 LEU 52 55 THR 53 56 MET 54 57 ASN 55 58 LYS 56 59 LEU 57 60 TYR 58 61 ASP 59 62 LYS 60 63 ILE 61 64 PRO 62 65 SER 63 66 SER 64 67 VAL 65 68 TRP 66 69 LYS 67 70 PHE 68 71 ILE 69 72 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 5177.926 _Mol_thiol_state . _Details . _Residue_count 46 _Mol_residue_sequence ; SEALKILNNIRTLRAQAREC TLETLEEMLEKLEVVVNERR EEESAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 GLU 3 4 ALA 4 5 LEU 5 6 LYS 6 7 ILE 7 8 LEU 8 9 ASN 9 10 ASN 10 11 ILE 11 12 ARG 12 13 THR 13 14 LEU 14 15 ARG 15 16 ALA 16 17 GLN 17 18 ALA 18 19 ARG 19 20 GLU 20 21 CYS 21 22 THR 22 23 LEU 23 24 GLU 24 25 THR 25 26 LEU 26 27 GLU 27 28 GLU 28 29 MET 29 30 LEU 30 31 GLU 31 32 LYS 32 33 LEU 33 34 GLU 34 35 VAL 35 36 VAL 36 37 VAL 37 38 ASN 38 39 GLU 39 40 ARG 40 41 ARG 41 42 GLU 42 43 GLU 43 44 GLU 44 45 SER 45 46 ALA 46 47 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli $entity_2 '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 $entity_1 'recombinant technology' . Escherichia coli . pet15b $entity_2 'recombinant technology' . Escherichia coli . pet15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'MTSL-tag placed at position D37C.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.015 0.030 'natural abundance' $entity_2 0.10 mM . . '[U-100% 15N]' HEPES 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' 'sodium azide' 0.01 w/v . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'MTSL-tag placed at position S66C.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.015 0.030 'natural abundance' $entity_2 0.10 mM . . '[U-100% 15N]' HEPES 20 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' 'sodium azide' 0.01 w/v . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; C18I Native C18 was mutated to isoleucine. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.01 w/v 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; C21S Native C121 was mutated to serine. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.01 w/v 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong 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 'peak picking' stop_ _Details . save_ 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_ save_CNS _Saveframe_category software _Name CNS _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'Calculation Engine' stop_ _Details . save_ save_Haddock _Saveframe_category software _Name Haddock _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'Data-driven docking using cns as structure calculation engine' stop_ _Details 'HADDOCK modelling from chemical shift PREs, Mutagenesis and perturbation data on both complex partners' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'nmr spectra acquisition' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_4 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' 0.16 . M pH 7.0 . pH pressure 1 . atm temperature 295 . 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' 0.20 . M pH 7.0 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '1H-15N backbone.' 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 H 1 'amide protons' ppm 0 external direct . . . 1 DSS N 15 'amide nitrogens' ppm 0 external indirect . . . 0.1013 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 'Assigned 1H-15N chemical shifts for Hha C18I mutant based on BMRB entry 5166' loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 1 GLU H H 8.417 0.020 1 2 3 1 GLU N N 122.711 0.3 1 3 4 2 LYS H H 8.099 0.020 1 4 4 2 LYS N N 122.518 0.3 1 5 6 3 LEU H H 8.511 0.020 1 6 6 3 LEU N N 123.422 0.3 1 7 7 4 THR H H 9.008 0.020 1 8 7 4 THR N N 112.417 0.3 1 9 8 5 LYS H H 9.084 0.020 1 10 8 5 LYS N N 121.105 0.3 1 11 9 6 THR H H 7.971 0.020 1 12 9 6 THR N N 113.324 0.3 1 13 10 7 ASP H H 7.522 0.020 1 14 10 7 ASP N N 121.834 0.3 1 15 11 8 TYR H H 7.864 0.020 1 16 11 8 TYR N N 116.789 0.3 1 17 12 9 LEU H H 9.006 0.020 1 18 12 9 LEU N N 121.549 0.3 1 19 13 10 MET H H 8.294 0.020 1 20 13 10 MET N N 116.111 0.3 1 21 14 11 ARG H H 7.175 0.020 1 22 14 11 ARG N N 117.417 0.3 1 23 15 12 LEU H H 8.505 0.020 1 24 15 12 LEU N N 119.519 0.3 1 25 16 13 ARG H H 8.412 0.020 1 26 16 13 ARG N N 121.725 0.3 1 27 17 14 ARG H H 7.273 0.020 1 28 17 14 ARG N N 115.267 0.3 1 29 18 15 CYS H H 7.681 0.020 1 30 18 15 CYS N N 120.960 0.3 1 31 20 17 THR H H 7.165 0.020 1 32 20 17 THR N N 106.710 0.3 1 33 21 18 ILE H H 9.111 0.020 1 34 21 18 ILE N N 124.640 0.3 1 35 22 19 ASP H H 8.587 0.020 1 36 22 19 ASP N N 118.648 0.3 1 37 23 20 THR H H 7.610 0.020 1 38 23 20 THR N N 115.236 0.3 1 39 24 21 LEU H H 7.923 0.020 1 40 24 21 LEU N N 124.130 0.3 1 41 25 22 GLU H H 8.807 0.020 1 42 25 22 GLU N N 117.370 0.3 1 43 26 23 ARG H H 7.543 0.020 1 44 26 23 ARG N N 119.314 0.3 1 45 27 24 VAL H H 8.293 0.020 1 46 27 24 VAL N N 122.593 0.3 1 47 28 25 ILE H H 8.827 0.020 1 48 28 25 ILE N N 123.569 0.3 1 49 29 26 GLU H H 7.776 0.020 1 50 29 26 GLU N N 118.032 0.3 1 51 30 27 LYS H H 7.661 0.020 1 52 30 27 LYS N N 116.536 0.3 1 53 31 28 ASN H H 7.882 0.020 1 54 31 28 ASN N N 117.098 0.3 1 55 32 29 LYS H H 8.172 0.020 1 56 32 29 LYS N N 119.676 0.3 1 57 33 30 TYR H H 7.006 0.020 1 58 33 30 TYR N N 114.106 0.3 1 59 34 31 GLU H H 7.453 0.020 1 60 34 31 GLU N N 117.370 0.3 1 61 35 32 LEU H H 7.500 0.020 1 62 35 32 LEU N N 118.834 0.3 1 63 36 33 SER H H 8.623 0.020 1 64 36 33 SER N N 116.159 0.3 1 65 37 34 ASP H H 8.838 0.020 1 66 37 34 ASP N N 120.825 0.3 1 67 38 35 ASN H H 8.669 0.020 1 68 38 35 ASN HD21 H 7.689 0.020 1 69 38 35 ASN HD22 H 7.004 0.020 1 70 38 35 ASN N N 117.661 0.3 1 71 38 35 ASN ND2 N 113.378 0.3 1 72 39 36 GLU H H 7.603 0.020 1 73 39 36 GLU N N 120.404 0.3 1 74 40 37 LEU H H 8.584 0.020 1 75 40 37 LEU N N 120.350 0.3 1 76 41 38 ALA H H 7.491 0.020 1 77 41 38 ALA N N 118.587 0.3 1 78 42 39 VAL H H 7.269 0.020 1 79 42 39 VAL N N 118.763 0.3 1 80 43 40 PHE H H 8.478 0.020 1 81 43 40 PHE N N 123.354 0.3 1 82 44 41 TYR H H 9.357 0.020 1 83 44 41 TYR N N 118.850 0.3 1 84 45 42 SER H H 7.507 0.020 1 85 45 42 SER N N 114.529 0.3 1 86 46 43 ALA H H 7.514 0.020 1 87 46 43 ALA N N 125.846 0.3 1 88 47 44 ALA H H 8.787 0.020 1 89 47 44 ALA N N 123.097 0.3 1 90 48 45 ASP H H 8.688 0.020 1 91 48 45 ASP N N 119.891 0.3 1 92 49 46 HIS H H 7.219 0.020 1 93 49 46 HIS N N 119.869 0.3 1 94 50 47 ARG H H 8.800 0.020 1 95 50 47 ARG N N 118.614 0.3 1 96 51 48 LEU H H 8.875 0.020 1 97 51 48 LEU N N 121.642 0.3 1 98 52 49 ALA H H 8.041 0.020 1 99 52 49 ALA N N 124.864 0.3 1 100 53 50 GLU H H 7.965 0.020 1 101 53 50 GLU N N 117.347 0.3 1 102 54 51 LEU H H 8.739 0.020 1 103 54 51 LEU N N 118.288 0.3 1 104 55 52 THR H H 8.268 0.020 1 105 55 52 THR N N 116.900 0.3 1 106 56 53 MET H H 7.839 0.020 1 107 56 53 MET N N 116.084 0.3 1 108 57 54 ASN H H 8.099 0.020 1 109 57 54 ASN N N 118.384 0.3 1 110 58 55 LYS H H 7.962 0.020 1 111 58 55 LYS N N 117.541 0.3 1 112 59 56 LEU H H 7.552 0.020 1 113 59 56 LEU N N 117.548 0.3 1 114 60 57 TYR H H 9.840 0.020 1 115 60 57 TYR N N 120.559 0.3 1 116 62 59 LYS H H 7.683 0.020 1 117 62 59 LYS N N 118.741 0.3 1 118 63 60 ILE H H 8.832 0.020 1 119 63 60 ILE N N 127.142 0.3 1 120 67 64 VAL H H 7.215 0.020 1 121 67 64 VAL N N 123.569 0.3 1 122 68 65 TRP H H 7.166 0.020 1 123 68 65 TRP HE1 H 9.959 0.020 1 124 68 65 TRP N N 118.947 0.3 1 125 68 65 TRP NE1 N 128.802 0.3 1 126 69 66 LYS H H 7.848 0.020 1 127 69 66 LYS N N 117.130 0.3 1 128 70 67 PHE H H 7.541 0.020 1 129 70 67 PHE N N 118.929 0.3 1 130 71 68 ILE H H 8.030 0.020 1 131 71 68 ILE N N 117.502 0.3 1 132 72 69 ARG H H 8.306 0.020 1 133 72 69 ARG N N 118.864 0.3 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2_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 2 1 SER H H 8.203 0.020 6 2 2 1 SER N N 115.664 0.3 6 3 3 2 GLU H H 8.448 0.020 6 4 3 2 GLU N N 123.077 0.3 6 5 4 3 ALA H H 8.105 0.020 6 6 4 3 ALA N N 121.468 0.3 6 7 5 4 LEU H H 7.707 0.020 6 8 5 4 LEU N N 114.627 0.3 6 9 6 5 LYS H H 7.500 0.020 6 10 6 5 LYS N N 116.789 0.3 6 11 7 6 ILE H H 7.572 0.020 6 12 7 6 ILE N N 118.048 0.3 6 13 8 7 LEU H H 7.429 0.020 6 14 8 7 LEU N N 115.840 0.3 6 15 9 8 ASN H H 7.336 0.020 6 16 9 8 ASN HD21 H 7.342 0.020 6 17 9 8 ASN HD22 H 7.100 0.020 6 18 9 8 ASN N N 112.820 0.3 6 19 9 8 ASN ND2 N 109.822 0.3 6 20 10 9 ASN H H 7.674 0.020 6 21 10 9 ASN HD21 H 7.641 0.020 6 22 10 9 ASN HD22 H 6.867 0.020 6 23 10 9 ASN N N 119.315 0.3 6 24 10 9 ASN ND2 N 113.372 0.3 6 25 12 11 ARG H H 7.874 0.020 6 26 12 11 ARG N N 121.285 0.3 6 27 13 12 THR H H 7.692 0.020 6 28 13 12 THR N N 116.891 0.3 6 29 14 13 LEU H H 8.606 0.020 6 30 14 13 LEU N N 123.463 0.3 6 31 15 14 ARG H H 8.517 0.020 6 32 15 14 ARG N N 117.309 0.3 6 33 16 15 ALA H H 7.415 0.020 6 34 16 15 ALA N N 119.575 0.3 6 35 17 16 GLN H H 8.332 0.020 6 36 17 16 GLN HE21 H 7.200 0.020 6 37 17 16 GLN HE22 H 6.738 0.020 6 38 17 16 GLN N N 116.833 0.3 6 39 17 16 GLN NE2 N 111.328 0.3 6 40 18 17 ALA H H 8.846 0.020 6 41 18 17 ALA N N 122.172 0.3 6 42 19 18 ARG H H 7.397 0.020 6 43 19 18 ARG N N 117.101 0.3 6 44 20 19 GLU H H 7.199 0.020 6 45 20 19 GLU N N 114.355 0.3 6 46 21 20 CYS H H 7.577 0.020 6 47 21 20 CYS N N 115.139 0.3 6 48 22 21 THR H H 8.676 0.020 6 49 22 21 THR N N 113.987 0.3 6 50 23 22 LEU H H 9.075 0.020 6 51 23 22 LEU N N 123.456 0.3 6 52 24 23 GLU H H 8.719 0.020 6 53 24 23 GLU N N 117.074 0.3 6 54 25 24 THR H H 7.636 0.020 6 55 25 24 THR N N 116.710 0.3 6 56 26 25 LEU H H 7.794 0.020 6 57 26 25 LEU N N 121.586 0.3 6 58 27 26 GLU H H 8.762 0.020 6 59 27 26 GLU N N 117.312 0.3 6 60 28 27 GLU H H 7.786 0.020 6 61 28 27 GLU N N 121.001 0.3 6 62 29 28 MET H H 8.075 0.020 6 63 29 28 MET N N 120.238 0.3 6 64 30 29 LEU H H 8.223 0.020 6 65 30 29 LEU N N 119.826 0.3 6 66 31 30 GLU H H 7.742 0.020 6 67 31 30 GLU N N 117.848 0.3 6 68 32 31 LYS H H 7.779 0.020 6 69 32 31 LYS N N 118.368 0.3 6 70 33 32 LEU H H 8.491 0.020 6 71 33 32 LEU N N 119.513 0.3 6 72 34 33 GLU H H 8.587 0.020 6 73 34 33 GLU N N 118.937 0.3 6 74 35 34 VAL H H 7.659 0.020 6 75 35 34 VAL N N 119.509 0.3 6 76 36 35 VAL H H 7.821 0.020 6 77 36 35 VAL N N 119.829 0.3 6 78 37 36 VAL H H 8.912 0.020 6 79 37 36 VAL N N 121.182 0.3 6 80 38 37 ASN H H 8.491 0.020 6 81 38 37 ASN HD21 H 7.517 0.020 6 82 38 37 ASN HD22 H 7.046 0.020 6 83 38 37 ASN N N 118.651 0.3 6 84 38 37 ASN ND2 N 113.527 0.3 6 85 39 38 GLU H H 8.296 0.020 6 86 39 38 GLU N N 120.224 0.3 6 87 40 39 ARG H H 7.881 0.020 6 88 40 39 ARG N N 120.592 0.3 6 89 41 40 ARG H H 8.801 0.020 6 90 41 40 ARG N N 120.427 0.3 6 91 42 41 GLU H H 7.929 0.020 6 92 42 41 GLU N N 120.000 0.3 6 93 43 42 GLU H H 8.442 0.020 6 94 43 42 GLU N N 121.940 0.3 6 95 44 43 GLU H H 8.027 0.020 6 96 44 43 GLU N N 117.273 0.3 6 97 45 44 SER H H 7.740 0.020 6 98 45 44 SER N N 114.616 0.3 6 99 46 45 ALA H H 7.841 0.020 6 100 46 45 ALA N N 125.642 0.3 6 101 47 46 ALA H H 7.740 0.020 6 102 47 46 ALA N N 128.934 0.3 6 stop_ save_