data_15257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis of RsmA/CsrA RNA recognition: Structure of RsmE bound to the Shine-Dalgarno sequence of hcnA mRNA ; _BMRB_accession_number 15257 _BMRB_flat_file_name bmr15257.str _Entry_type original _Submission_date 2007-05-21 _Accession_date 2007-05-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of RsmE bound to the Shine-Dalgarno sequence of hcnA mRNA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubert Mario . . 2 Lapouge Karine . . 3 Duss Olivier . . 4 Oberstrass Florian C. . 5 Jelesarov Ilian . . 6 Haas Dieter . . 7 Allain Frederic H.-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 340 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-28 update author 'update chemical shift table' 2007-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular basis of messenger RNA recognition by the specific bacterial repressing clamp RsmA/CsrA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17704818 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubert Mario . . 2 Lapouge Karine . . 3 Duss Olivier . . 4 Oberstrass Florian C. . 5 Jelesarov Ilian . . 6 Haas Dieter . . 7 Allain Frederic H.-T. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 14 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 807 _Page_last 813 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RsmE dimer with two RNA stem loops' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '20 mer, 1' $hncA_mRNA_SD_20mer '20 mer, 2' $hncA_mRNA_SD_20mer 'RsmE A' $RsmE 'RsmE B' $RsmE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'RsmE dimer with two bound RNA stem loops' save_ ######################## # Monomeric polymers # ######################## save_hncA_mRNA_SD_20mer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common hncA_mRNA_SD_20mer _Molecular_mass 6437.938 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GGGCUUCACGGAUGAAGCCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 G 2 102 G 3 103 G 4 104 C 5 105 U 6 106 U 7 107 C 8 108 A 9 109 C 10 110 G 11 111 G 12 112 A 13 113 U 14 114 G 15 115 A 16 116 A 17 117 G 18 118 C 19 119 C 20 120 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_RsmE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RsmE _Molecular_mass 5851.832 _Mol_thiol_state 'not present' _Details . _Residue_count 70 _Mol_residue_sequence ; MLILTRKVGESINIGDDITI TILGVSGQQVRIGINAPKDV AVHREEIYQRIQAGLTAPDK RETPHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ILE 4 LEU 5 THR 6 ARG 7 LYS 8 VAL 9 GLY 10 GLU 11 SER 12 ILE 13 ASN 14 ILE 15 GLY 16 ASP 17 ASP 18 ILE 19 THR 20 ILE 21 THR 22 ILE 23 LEU 24 GLY 25 VAL 26 SER 27 GLY 28 GLN 29 GLN 30 VAL 31 ARG 32 ILE 33 GLY 34 ILE 35 ASN 36 ALA 37 PRO 38 LYS 39 ASP 40 VAL 41 ALA 42 VAL 43 HIS 44 ARG 45 GLU 46 GLU 47 ILE 48 TYR 49 GLN 50 ARG 51 ILE 52 GLN 53 ALA 54 GLY 55 LEU 56 THR 57 ALA 58 PRO 59 ASP 60 LYS 61 ARG 62 GLU 63 THR 64 PRO 65 HIS 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 19534 RsmE 84.29 59 100.00 100.00 3.09e-32 BMRB 19544 RsmE 92.86 65 100.00 100.00 3.15e-37 BMRB 19546 RsmE 92.86 65 100.00 100.00 3.15e-37 BMRB 19547 RsmE 92.86 65 100.00 100.00 3.15e-37 BMRB 19548 RsmE 92.86 65 100.00 100.00 3.15e-37 BMRB 19549 RsmE 92.86 65 100.00 100.00 3.15e-37 PDB 2JPP "Structural Basis Of RsmaCSRA RNA RECOGNITION: STRUCTURE OF Rsme Bound To The Shine-Dalgarno Sequence Of Hcna Mrna" 100.00 70 100.00 100.00 3.87e-41 PDB 2MF0 "Structural Basis Of The Non-coding Rna Rsmz Acting As Protein Sponge: Conformer L Of Rsmz(1-72)/rsme(dimer) 1to3 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MF1 "Structural Basis Of The Non-coding Rna Rsmz Acting As Protein Sponge: Conformer R Of Rsmz(1-72)/rsme(dimer) 1to3 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MFC "Csr/rsm Protein-rna Recognition - A Molecular Affinity Ruler: Rsmz(sl1)/rsme(dimer) 2:1 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MFE "Csr/rsm Protein-rna Recognition - A Molecular Affinity Ruler: Rsmz(sl2)/rsme(dimer) 2:1 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MFF "Csr/rsm Protein-rna Recognition - A Molecular Affinity Ruler: Rsmz(sl3)/rsme(dimer) 2:1 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MFG "Csr/rsm Protein-rna Recognition - A Molecular Affinity Ruler: Rsmz(sl4)/rsme(dimer) 2:1 Complex" 100.00 70 100.00 100.00 3.87e-41 PDB 2MFH "Csr/rsm Protein-rna Recognition - A Molecular Affinity Ruler: Rsmz(36- 44)/rsme(dimer) 2:1 Complex" 100.00 70 100.00 100.00 3.87e-41 DBJ BAO61455 "carbon storage regulator [Pseudomonas protegens Cab57]" 91.43 64 100.00 100.00 2.17e-36 DBJ BAQ73744 "translational regulator RsmE [Pseudomonas sp. Os17]" 91.43 64 98.44 100.00 9.21e-36 DBJ BAQ80031 "translational regulator RsmE [Pseudomonas sp. St29]" 91.43 64 98.44 100.00 9.21e-36 GB AAT27429 "translational repressor [Pseudomonas protegens]" 91.43 64 100.00 100.00 2.17e-36 GB AAY91370 "translational regulator RsmE [Pseudomonas protegens Pf-5]" 91.43 64 100.00 100.00 2.17e-36 GB AEL31265 "RsmE [Pseudomonas chlororaphis]" 91.43 64 100.00 100.00 2.17e-36 GB AGL83913 "carbon storage regulator [Pseudomonas protegens CHA0]" 91.43 77 100.00 100.00 1.55e-36 GB AIC19187 "carbon storage regulator CsrA [Pseudomonas chlororaphis]" 91.43 64 100.00 100.00 2.17e-36 REF WP_007920550 "MULTISPECIES: carbon storage regulator [Pseudomonas]" 91.43 64 100.00 100.00 2.17e-36 REF WP_017337657 "MULTISPECIES: carbon storage regulator [Pseudomonas]" 85.71 63 100.00 100.00 6.40e-33 REF WP_045057924 "carbon storage regulator [Pseudomonas sp. ES3-33]" 85.71 63 100.00 100.00 6.00e-33 REF WP_057444113 "carbon storage regulator CsrA [Pseudomonas fluorescens]" 85.71 70 100.00 100.00 1.12e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $hncA_mRNA_SD_20mer . 294 Bacteria . Pseudomonas fluorescens ; Shine Dalgarno sequence of the hcnA mRNA extented by 4 additional G-C base pairs ; $RsmE . 294 Bacteria . Pseudomonas fluorescens 'RsmE protein' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $hncA_mRNA_SD_20mer 'in vitro transcription' . Pseudomonas fluorescens . 'DNA template' 'not applicable' $RsmE 'recombinant technology' . Escherichia coli BL21(DE3)+RIL plasmid pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N RsmE - unlabeled RNA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RsmE 1 mM '[U-100% 15N]' $hncA_mRNA_SD_20mer 1 mM 'natural abundance' H2O 97 % 'natural abundance' D2O 3 % . NaCl 30 mM . K2HPO4 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N/13C RsmE - unlabeled RNA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RsmE 1 mM '[U-100% 13C; U-100% 15N]' $hncA_mRNA_SD_20mer 1 mM 'natural abundance' D2O 100 % . NaCl 30 mM . K2HPO4 50 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N/13C RsmE - unlabeled RNA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RsmE 1 mM '[U-100% 13C; U-100% 15N]' $hncA_mRNA_SD_20mer 1 mM 'natural abundance' H2O 97 % 'natural abundance' D2O 3 % . NaCl 30 mM . K2HPO4 50 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '15N RsmE - unlabelled RNA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RsmE 1 mM '[U-100% 15N]' $hncA_mRNA_SD_20mer 1 mM 'natural abundance' D2O 100 % . NaCl 30 mM . K2HPO4 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details 'using implicit water' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 3.02 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CCP4 _Saveframe_category software _Name CCP4 _Version . loop_ _Vendor _Address _Electronic_address 'CCP4 Executuve Committee' . . stop_ loop_ _Task 'rename chains' 'superpose ensemble' stop_ _Details ; rename chains, superpose molecules ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 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' 0.18 . M pH 7.2 . pH pressure 1 . atm temperature 313.15 . 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '20 mer, 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 1 101 1 G H1 H 12.675 0.010 1 2 101 1 G H1' H 5.792 0.010 1 3 101 1 G H2' H 4.879 0.010 1 4 101 1 G H3' H 4.684 0.010 1 5 101 1 G H4' H 4.223 0.010 1 6 101 1 G H5' H 4.484 0.010 2 7 101 1 G H5'' H 4.055 0.010 2 8 101 1 G H8 H 8.136 0.010 1 9 101 1 G C1' C 91.017 0.100 1 10 101 1 G C2' C 75.389 0.100 1 11 101 1 G C5' C 65.577 0.100 1 12 101 1 G C8 C 139.022 0.100 1 13 101 1 G N1 N 147.798 0.100 1 14 102 2 G H1 H 12.810 0.010 1 15 102 2 G H1' H 5.904 0.010 1 16 102 2 G H2' H 4.689 0.010 1 17 102 2 G H3' H 4.548 0.010 1 18 102 2 G H4' H 4.559 0.010 1 19 102 2 G H5' H 4.493 0.010 2 20 102 2 G H5'' H 4.233 0.010 2 21 102 2 G H8 H 7.528 0.010 1 22 102 2 G C1' C 92.790 0.100 1 23 102 2 G C2' C 75.520 0.100 1 24 102 2 G C3' C 72.824 0.100 1 25 102 2 G C4' C 82.315 0.100 1 26 102 2 G C5' C 65.896 0.100 1 27 102 2 G C8 C 136.452 0.100 1 28 102 2 G N1 N 147.678 0.100 1 29 103 3 G H1 H 13.213 0.010 1 30 103 3 G H1' H 5.776 0.010 1 31 103 3 G H2' H 4.542 0.010 1 32 103 3 G H3' H 4.491 0.015 1 33 103 3 G H4' H 4.495 0.010 1 34 103 3 G H5' H 4.554 0.010 2 35 103 3 G H5'' H 4.093 0.010 2 36 103 3 G H8 H 7.241 0.010 1 37 103 3 G C1' C 92.955 0.100 1 38 103 3 G C2' C 75.543 0.100 1 39 103 3 G C3' C 72.921 0.100 1 40 103 3 G C4' C 82.131 0.100 1 41 103 3 G C5' C 65.349 0.100 1 42 103 3 G C8 C 135.997 0.100 1 43 103 3 G N1 N 148.666 0.100 1 44 104 4 C H1' H 5.512 0.010 1 45 104 4 C H2' H 4.517 0.010 1 46 104 4 C H3' H 4.414 0.010 1 47 104 4 C H4' H 4.399 0.010 1 48 104 4 C H5 H 5.247 0.010 2 49 104 4 C H5'' H 4.065 0.010 2 50 104 4 C H6 H 7.524 0.010 1 51 104 4 C H41 H 8.509 0.010 2 52 104 4 C H42 H 6.772 0.010 2 53 104 4 C C1' C 92.127 0.100 1 54 104 4 C C2' C 75.636 0.100 1 55 104 4 C C3' C 72.348 0.100 1 56 104 4 C C4' C 81.983 0.100 1 57 104 4 C C5 C 97.454 0.100 1 58 104 4 C C6 C 140.814 0.100 1 59 104 4 C N4 N 98.164 0.150 1 60 105 5 U H1' H 5.537 0.010 1 61 105 5 U H2' H 4.585 0.010 1 62 105 5 U H3 H 13.949 0.010 1 63 105 5 U H3' H 4.344 0.010 1 64 105 5 U H4' H 4.448 0.010 1 65 105 5 U H5 H 5.473 0.010 1 66 105 5 U H5' H 4.523 0.010 2 67 105 5 U H5'' H 4.067 0.010 2 68 105 5 U H6 H 7.713 0.010 1 69 105 5 U C1' C 93.966 0.100 1 70 105 5 U C2' C 75.452 0.100 1 71 105 5 U C3' C 73.079 0.100 1 72 105 5 U C4' C 82.164 0.100 1 73 105 5 U C5 C 103.733 0.100 1 74 105 5 U C5' C 64.813 0.100 1 75 105 5 U C6 C 141.929 0.100 1 76 105 5 U N3 N 162.155 0.100 1 77 106 6 U H1' H 5.571 0.010 1 78 106 6 U H2' H 4.673 0.010 1 79 106 6 U H3 H 13.689 0.010 1 80 106 6 U H3' H 4.412 0.010 1 81 106 6 U H4' H 4.429 0.010 1 82 106 6 U H5 H 5.533 0.010 1 83 106 6 U H5' H 4.476 0.030 2 84 106 6 U H5'' H 4.092 0.010 2 85 106 6 U H6 H 7.872 0.010 1 86 106 6 U C1' C 93.789 0.250 1 87 106 6 U C2' C 75.467 0.100 1 88 106 6 U C3' C 73.060 0.100 1 89 106 6 U C4' C 82.164 0.100 1 90 106 6 U C5 C 103.357 0.100 1 91 106 6 U C5' C 65.655 0.150 1 92 106 6 U C6 C 142.115 0.100 1 93 106 6 U N3 N 162.907 0.100 1 94 107 7 C H1' H 5.297 0.010 1 95 107 7 C H2' H 4.582 0.010 1 96 107 7 C H3' H 4.337 0.010 1 97 107 7 C H4' H 4.334 0.010 1 98 107 7 C H5 H 5.624 0.010 1 99 107 7 C H5' H 4.466 0.015 2 100 107 7 C H5'' H 4.108 0.015 2 101 107 7 C H6 H 7.567 0.010 1 102 107 7 C H41 H 7.721 0.010 2 103 107 7 C H42 H 7.215 0.010 2 104 107 7 C C1' C 94.764 0.100 1 105 107 7 C C2' C 75.420 0.100 1 106 107 7 C C3' C 72.641 0.100 1 107 107 7 C C4' C 81.896 0.100 1 108 107 7 C C5 C 97.909 0.100 1 109 107 7 C C5' C 65.641 0.100 1 110 107 7 C C6 C 141.008 0.100 1 111 107 7 C N4 N 95.549 0.100 1 112 108 8 A H1' H 6.281 0.010 1 113 108 8 A H2 H 7.497 0.010 1 114 108 8 A H2' H 4.043 0.010 1 115 108 8 A H3' H 5.011 0.010 1 116 108 8 A H4' H 4.484 0.010 1 117 108 8 A H5' H 4.483 0.010 2 118 108 8 A H5'' H 4.156 0.023 2 119 108 8 A H8 H 8.081 0.015 1 120 108 8 A C1' C 92.304 0.150 1 121 108 8 A C2 C 154.344 0.100 1 122 108 8 A C2' C 77.276 0.100 1 123 108 8 A C3' C 73.487 0.100 1 124 108 8 A C4' C 81.644 0.100 1 125 108 8 A C5' C 64.475 0.100 1 126 108 8 A C8 C 139.331 0.100 1 127 109 9 C H1' H 5.511 0.010 1 128 109 9 C H2' H 4.117 0.010 1 129 109 9 C H3' H 4.493 0.010 1 130 109 9 C H4' H 2.951 0.010 1 131 109 9 C H5 H 5.815 0.010 1 132 109 9 C H5' H 3.437 0.010 2 133 109 9 C H5'' H 3.116 0.010 2 134 109 9 C H6 H 7.648 0.010 1 135 109 9 C C1' C 92.175 0.100 1 136 109 9 C C2' C 77.147 0.100 1 137 109 9 C C3' C 73.917 0.100 1 138 109 9 C C4' C 83.272 0.100 1 139 109 9 C C5 C 97.426 0.100 1 140 109 9 C C5' C 64.707 0.100 1 141 109 9 C C6 C 143.828 0.100 1 142 110 10 G H1' H 5.409 0.015 1 143 110 10 G H2' H 4.574 0.015 1 144 110 10 G H3' H 4.972 0.010 1 145 110 10 G H4' H 4.527 0.010 1 146 110 10 G H5' H 4.451 0.010 2 147 110 10 G H5'' H 4.038 0.010 2 148 110 10 G H8 H 7.954 0.037 1 149 110 10 G C1' C 93.242 0.100 1 150 110 10 G C2' C 77.696 0.150 1 151 110 10 G C3' C 79.839 0.200 1 152 110 10 G C4' C 89.681 0.100 1 153 110 10 G C5' C 65.550 0.100 1 154 111 11 G H1 H 11.453 0.015 1 155 111 11 G H1' H 5.764 0.010 1 156 111 11 G H2' H 4.566 0.010 1 157 111 11 G H3' H 4.554 0.010 1 158 111 11 G H4' H 4.282 0.010 1 159 111 11 G H5' H 3.423 0.015 2 160 111 11 G H5'' H 2.566 0.010 2 161 111 11 G H8 H 8.624 0.010 1 162 111 11 G H21 H 5.735 0.010 2 163 111 11 G C1' C 88.404 0.100 1 164 111 11 G C2' C 79.094 0.160 1 165 111 11 G C3' C 79.111 0.100 1 166 111 11 G C4' C 87.512 0.150 1 167 111 11 G C5' C 67.371 0.150 1 168 111 11 G C8 C 141.723 0.150 1 169 111 11 G N1 N 146.110 0.100 1 170 112 12 A H1' H 6.452 0.010 1 171 112 12 A H2 H 8.540 0.010 1 172 112 12 A H2' H 4.369 0.010 1 173 112 12 A H3' H 5.139 0.015 1 174 112 12 A H4' H 4.530 0.010 1 175 112 12 A H5' H 4.408 0.010 2 176 112 12 A H5'' H 4.234 0.010 2 177 112 12 A H8 H 9.198 0.010 1 178 112 12 A C1' C 90.768 0.100 1 179 112 12 A C2 C 156.850 0.100 1 180 112 12 A C2' C 78.383 0.100 1 181 112 12 A C3' C 74.701 0.100 1 182 112 12 A C4' C 82.220 0.100 1 183 112 12 A C5' C 68.130 0.100 1 184 112 12 A C8 C 142.127 0.100 1 185 113 13 U H1' H 5.881 0.010 1 186 113 13 U H2' H 4.282 0.010 1 187 113 13 U H3' H 4.490 0.010 1 188 113 13 U H4' H 4.243 0.010 1 189 113 13 U H5 H 5.912 0.010 1 190 113 13 U H5' H 4.237 0.010 2 191 113 13 U H5'' H 4.031 0.010 2 192 113 13 U H6 H 7.695 0.010 1 193 113 13 U C1' C 91.212 0.100 1 194 113 13 U C2' C 76.183 0.100 1 195 113 13 U C3' C 76.497 0.100 1 196 113 13 U C4' C 86.301 0.150 1 197 113 13 U C5 C 105.413 0.100 1 198 113 13 U C5' C 68.930 0.100 1 199 113 13 U C6 C 143.959 0.100 1 200 114 14 G H1 H 11.957 0.010 1 201 114 14 G H1' H 5.265 0.010 1 202 114 14 G H2' H 4.698 0.010 1 203 114 14 G H3' H 4.303 0.010 1 204 114 14 G H4' H 3.818 0.010 1 205 114 14 G H5' H 3.880 0.010 2 206 114 14 G H5'' H 3.703 0.010 2 207 114 14 G H8 H 7.114 0.010 1 208 114 14 G C1' C 93.289 0.100 1 209 114 14 G C2' C 75.517 0.100 1 210 114 14 G C3' C 76.053 0.150 1 211 114 14 G C4' C 81.123 0.100 1 212 114 14 G C5' C 67.655 0.100 1 213 114 14 G C8 C 136.067 0.100 1 214 114 14 G N1 N 147.359 0.100 1 215 115 15 A H1' H 5.980 0.010 1 216 115 15 A H2 H 6.966 0.010 1 217 115 15 A H2' H 4.743 0.010 1 218 115 15 A H3' H 4.699 0.010 1 219 115 15 A H4' H 4.559 0.010 1 220 115 15 A H5'' H 4.135 0.010 2 221 115 15 A H8 H 7.737 0.010 1 222 115 15 A C1' C 93.357 0.100 1 223 115 15 A C2 C 152.685 0.100 1 224 115 15 A C2' C 75.561 0.100 1 225 115 15 A C3' C 73.010 0.100 1 226 115 15 A C4' C 82.191 0.100 1 227 115 15 A C5' C 64.877 0.100 1 228 115 15 A C8 C 139.756 0.100 1 229 116 16 A H1' H 5.944 0.010 1 230 116 16 A H2 H 7.367 0.010 1 231 116 16 A H2' H 4.654 0.010 1 232 116 16 A H3' H 4.670 0.010 1 233 116 16 A H4' H 4.554 0.010 1 234 116 16 A H5' H 4.524 0.010 2 235 116 16 A H5'' H 4.140 0.010 2 236 116 16 A H8 H 7.782 0.010 1 237 116 16 A C1' C 92.671 0.100 1 238 116 16 A C2 C 153.241 0.100 1 239 116 16 A C2' C 75.584 0.100 1 240 116 16 A C3' C 73.073 0.100 1 241 116 16 A C4' C 82.191 0.100 1 242 116 16 A C5' C 65.290 0.100 1 243 116 16 A C8 C 139.509 0.100 1 244 117 17 G H1 H 13.327 0.010 1 245 117 17 G H1' H 5.703 0.010 1 246 117 17 G H2' H 4.441 0.010 1 247 117 17 G H3' H 4.516 0.010 1 248 117 17 G H4' H 4.427 0.010 1 249 117 17 G H5' H 4.537 0.010 2 250 117 17 G H5'' H 4.084 0.010 2 251 117 17 G H8 H 7.397 0.010 1 252 117 17 G C1' C 92.810 0.100 1 253 117 17 G C2' C 75.354 0.100 1 254 117 17 G C3' C 72.846 0.100 1 255 117 17 G C4' C 82.156 0.100 1 256 117 17 G C5' C 65.099 0.100 1 257 117 17 G C8 C 136.101 0.100 1 258 117 17 G N1 N 148.569 0.100 1 259 118 18 C H1' H 5.522 0.010 1 260 118 18 C H2' H 4.247 0.010 1 261 118 18 C H3' H 4.452 0.010 1 262 118 18 C H4' H 4.389 0.010 1 263 118 18 C H5 H 5.144 0.015 1 264 118 18 C H5' H 4.549 0.010 2 265 118 18 C H5'' H 4.056 0.010 2 266 118 18 C H6 H 7.759 0.010 1 267 118 18 C H41 H 8.545 0.015 2 268 118 18 C H42 H 6.713 0.030 2 269 118 18 C C1' C 94.071 0.100 1 270 118 18 C C2' C 75.614 0.100 1 271 118 18 C C3' C 72.181 0.100 1 272 118 18 C C4' C 81.970 0.100 1 273 118 18 C C5 C 96.929 0.100 1 274 118 18 C C5' C 64.504 0.100 1 275 118 18 C C6 C 141.426 0.100 1 276 118 18 C N4 N 98.750 0.170 1 277 119 19 C H1' H 5.516 0.010 1 278 119 19 C H2' H 4.341 0.010 1 279 119 19 C H3' H 4.430 0.010 1 280 119 19 C H4' H 4.389 0.010 1 281 119 19 C H5 H 5.447 0.010 1 282 119 19 C H5' H 4.469 0.010 2 283 119 19 C H5'' H 4.041 0.010 2 284 119 19 C H6 H 7.809 0.010 1 285 119 19 C C1' C 94.071 0.100 1 286 119 19 C C2' C 75.518 0.100 1 287 119 19 C C3' C 72.303 0.100 1 288 119 19 C C4' C 81.970 0.100 1 289 119 19 C C5 C 97.548 0.100 1 290 119 19 C C5' C 64.802 0.100 1 291 119 19 C C6 C 141.468 0.100 1 292 120 20 C H1' H 5.750 0.010 1 293 120 20 C H2' H 3.984 0.010 1 294 120 20 C H3' H 4.159 0.010 1 295 120 20 C H4' H 4.155 0.010 1 296 120 20 C H5 H 5.485 0.010 1 297 120 20 C H5' H 4.473 0.010 2 298 120 20 C H5'' H 4.108 0.010 2 299 120 20 C H6 H 7.679 0.010 1 300 120 20 C C1' C 92.814 0.100 1 301 120 20 C C2' C 77.540 0.100 1 302 120 20 C C3' C 69.825 0.100 1 303 120 20 C C4' C 83.593 0.100 1 304 120 20 C C5 C 97.920 0.100 1 305 120 20 C C5' C 65.291 0.100 1 306 120 20 C C6 C 141.810 0.100 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RsmE A' _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 HA H 4.059 0.010 1 2 1 1 MET HB2 H 1.979 0.015 2 3 1 1 MET HB3 H 1.914 0.015 2 4 1 1 MET HE H 1.963 0.010 1 5 1 1 MET HG2 H 2.325 0.015 2 6 1 1 MET HG3 H 2.385 0.015 2 7 1 1 MET CA C 55.600 0.200 1 8 1 1 MET CB C 35.042 0.200 1 9 1 1 MET CE C 17.339 0.200 1 10 1 1 MET CG C 31.038 0.200 1 11 2 2 LEU H H 8.444 0.015 1 12 2 2 LEU HA H 4.565 0.015 1 13 2 2 LEU HB2 H 1.364 0.015 2 14 2 2 LEU HB3 H 1.036 0.015 2 15 2 2 LEU HD1 H -0.278 0.015 2 16 2 2 LEU HD2 H 0.511 0.015 2 17 2 2 LEU HG H 0.850 0.015 1 18 2 2 LEU CA C 54.490 0.200 1 19 2 2 LEU CB C 42.609 0.207 1 20 2 2 LEU CD1 C 26.056 0.200 2 21 2 2 LEU CD2 C 22.453 0.200 2 22 2 2 LEU CG C 27.509 0.200 1 23 2 2 LEU N N 124.391 0.100 1 24 3 3 ILE H H 10.645 0.015 1 25 3 3 ILE HA H 5.105 0.015 1 26 3 3 ILE HB H 1.590 0.015 1 27 3 3 ILE HD1 H 0.788 0.015 1 28 3 3 ILE HG12 H 1.075 0.015 2 29 3 3 ILE HG13 H 1.451 0.015 2 30 3 3 ILE HG2 H 0.769 0.015 1 31 3 3 ILE CA C 59.952 0.200 1 32 3 3 ILE CB C 37.582 0.200 1 33 3 3 ILE CD1 C 13.873 0.200 1 34 3 3 ILE CG1 C 27.780 0.200 1 35 3 3 ILE CG2 C 18.047 0.200 1 36 3 3 ILE N N 130.562 0.100 1 37 4 4 LEU H H 8.576 0.015 1 38 4 4 LEU HA H 4.555 0.015 1 39 4 4 LEU HB2 H 1.216 0.015 2 40 4 4 LEU HB3 H 0.876 0.020 2 41 4 4 LEU HD1 H 0.303 0.015 2 42 4 4 LEU HD2 H 0.033 0.015 2 43 4 4 LEU HG H 1.116 0.020 1 44 4 4 LEU CA C 52.574 0.200 1 45 4 4 LEU CB C 47.264 0.200 1 46 4 4 LEU CD1 C 25.989 0.200 2 47 4 4 LEU CD2 C 23.075 0.200 2 48 4 4 LEU CG C 26.424 0.200 1 49 4 4 LEU N N 122.235 0.100 1 50 5 5 THR H H 9.153 0.015 1 51 5 5 THR HA H 5.464 0.015 1 52 5 5 THR HB H 4.001 0.015 1 53 5 5 THR HG2 H 1.078 0.015 1 54 5 5 THR CA C 62.235 0.200 1 55 5 5 THR CB C 68.911 0.200 1 56 5 5 THR CG2 C 22.737 0.200 1 57 5 5 THR N N 120.349 0.100 1 58 6 6 ARG H H 9.590 0.015 1 59 6 6 ARG HA H 5.030 0.015 1 60 6 6 ARG HB2 H 1.915 0.015 2 61 6 6 ARG HB3 H 1.732 0.015 2 62 6 6 ARG HD2 H 2.980 0.015 2 63 6 6 ARG HD3 H 2.943 0.015 2 64 6 6 ARG HE H 8.564 0.015 1 65 6 6 ARG CA C 55.547 0.200 1 66 6 6 ARG CB C 38.304 0.201 1 67 6 6 ARG CD C 45.676 0.213 1 68 6 6 ARG N N 126.862 0.100 1 69 7 7 LYS H H 9.448 0.015 1 70 7 7 LYS HA H 5.074 0.015 1 71 7 7 LYS HB2 H 1.896 0.015 2 72 7 7 LYS HB3 H 1.434 0.015 2 73 7 7 LYS HD2 H 1.696 0.015 2 74 7 7 LYS HD3 H 1.664 0.015 2 75 7 7 LYS HE2 H 2.951 0.020 2 76 7 7 LYS HE3 H 2.951 0.020 2 77 7 7 LYS HG2 H 1.427 0.020 2 78 7 7 LYS HG3 H 1.427 0.020 2 79 7 7 LYS CA C 54.477 0.200 1 80 7 7 LYS CB C 34.398 0.200 2 81 7 7 LYS CD C 29.545 0.200 2 82 7 7 LYS CE C 41.599 0.200 1 83 7 7 LYS CG C 25.585 0.200 1 84 7 7 LYS N N 123.542 0.100 1 85 8 8 VAL H H 7.745 0.020 1 86 8 8 VAL HA H 3.324 0.015 1 87 8 8 VAL HB H 1.955 0.015 1 88 8 8 VAL HG1 H 1.018 0.015 2 89 8 8 VAL HG2 H 0.872 0.015 2 90 8 8 VAL CA C 66.112 0.200 1 91 8 8 VAL CB C 31.651 0.200 1 92 8 8 VAL CG1 C 23.238 0.200 2 93 8 8 VAL CG2 C 21.320 0.200 2 94 8 8 VAL N N 118.445 0.100 1 95 9 9 GLY H H 9.280 0.015 1 96 9 9 GLY HA2 H 3.621 0.015 2 97 9 9 GLY HA3 H 4.398 0.015 2 98 9 9 GLY CA C 44.698 0.200 1 99 9 9 GLY N N 115.876 0.100 1 100 10 10 GLU H H 8.383 0.015 1 101 10 10 GLU HA H 4.902 0.015 1 102 10 10 GLU HB2 H 2.567 0.015 2 103 10 10 GLU HB3 H 2.026 0.015 2 104 10 10 GLU HG2 H 2.169 0.015 2 105 10 10 GLU HG3 H 2.169 0.015 2 106 10 10 GLU CA C 55.784 0.200 1 107 10 10 GLU CB C 33.013 0.200 1 108 10 10 GLU CG C 37.686 0.200 1 109 10 10 GLU N N 119.145 0.100 1 110 11 11 SER H H 8.698 0.015 1 111 11 11 SER HA H 5.897 0.015 1 112 11 11 SER HB2 H 3.605 0.015 2 113 11 11 SER HB3 H 3.497 0.015 2 114 11 11 SER CA C 58.126 0.200 1 115 11 11 SER CB C 66.996 0.200 1 116 11 11 SER N N 112.430 0.100 1 117 12 12 ILE H H 9.277 0.015 1 118 12 12 ILE HA H 4.387 0.015 1 119 12 12 ILE HB H 1.283 0.015 1 120 12 12 ILE HD1 H 0.552 0.015 1 121 12 12 ILE HG12 H 1.326 0.015 2 122 12 12 ILE HG13 H 0.546 0.015 2 123 12 12 ILE HG2 H 0.430 0.015 1 124 12 12 ILE CA C 59.946 0.200 1 125 12 12 ILE CB C 42.857 0.200 1 126 12 12 ILE CD1 C 14.974 0.200 1 127 12 12 ILE CG1 C 28.577 0.200 1 128 12 12 ILE CG2 C 17.327 0.200 1 129 12 12 ILE N N 124.558 0.100 1 130 13 13 ASN H H 9.333 0.015 1 131 13 13 ASN HA H 4.976 0.015 1 132 13 13 ASN HB2 H 2.202 0.015 2 133 13 13 ASN HB3 H 1.882 0.015 2 134 13 13 ASN HD21 H 6.421 0.015 2 135 13 13 ASN HD22 H 5.767 0.015 2 136 13 13 ASN CA C 53.621 0.200 1 137 13 13 ASN CB C 41.608 0.206 1 138 13 13 ASN N N 126.001 0.100 1 139 13 13 ASN ND2 N 107.284 0.003 2 140 14 14 ILE H H 8.398 0.020 1 141 14 14 ILE HA H 4.466 0.015 1 142 14 14 ILE HB H 1.454 0.015 1 143 14 14 ILE HD1 H 0.580 0.015 1 144 14 14 ILE HG12 H 1.290 0.015 2 145 14 14 ILE HG13 H 0.776 0.015 2 146 14 14 ILE HG2 H 0.625 0.015 1 147 14 14 ILE CA C 60.710 0.200 1 148 14 14 ILE CB C 38.674 0.200 1 149 14 14 ILE CD1 C 14.291 0.200 1 150 14 14 ILE CG1 C 27.699 0.200 1 151 14 14 ILE CG2 C 17.268 0.200 1 152 14 14 ILE N N 123.755 0.100 1 153 15 15 GLY H H 9.119 0.015 1 154 15 15 GLY HA2 H 4.048 0.015 2 155 15 15 GLY HA3 H 3.940 0.015 2 156 15 15 GLY CA C 46.168 0.200 2 157 15 15 GLY N N 115.358 0.100 1 158 16 16 ASP H H 8.777 0.025 1 159 16 16 ASP HA H 4.936 0.015 1 160 16 16 ASP HB2 H 2.819 0.015 2 161 16 16 ASP HB3 H 2.500 0.015 2 162 16 16 ASP CA C 55.457 0.200 1 163 16 16 ASP CB C 42.478 0.200 1 164 16 16 ASP N N 120.699 0.100 1 165 17 17 ASP H H 8.140 0.015 1 166 17 17 ASP HA H 4.740 0.015 1 167 17 17 ASP HB2 H 2.689 0.015 2 168 17 17 ASP HB3 H 2.543 0.015 2 169 17 17 ASP CA C 54.237 0.200 1 170 17 17 ASP CB C 42.704 0.200 1 171 17 17 ASP N N 115.424 0.100 1 172 18 18 ILE H H 7.156 0.015 1 173 18 18 ILE HA H 5.233 0.015 1 174 18 18 ILE HB H 2.186 0.015 1 175 18 18 ILE HD1 H 0.706 0.015 1 176 18 18 ILE HG12 H 1.764 0.015 2 177 18 18 ILE HG2 H 0.635 0.015 1 178 18 18 ILE CA C 60.126 0.200 1 179 18 18 ILE CB C 39.874 0.200 1 180 18 18 ILE CD1 C 14.251 0.200 1 181 18 18 ILE CG1 C 27.502 0.200 1 182 18 18 ILE CG2 C 17.100 0.200 1 183 18 18 ILE N N 118.553 0.100 1 184 19 19 THR H H 8.969 0.015 1 185 19 19 THR HA H 5.138 0.015 1 186 19 19 THR HB H 3.822 0.015 1 187 19 19 THR HG2 H 0.987 0.015 1 188 19 19 THR CA C 61.016 0.200 1 189 19 19 THR CB C 71.904 0.200 1 190 19 19 THR CG2 C 21.734 0.200 1 191 19 19 THR N N 122.586 0.100 1 192 20 20 ILE H H 8.910 0.015 1 193 20 20 ILE HA H 4.943 0.015 1 194 20 20 ILE HB H 1.607 0.015 1 195 20 20 ILE HD1 H 0.546 0.015 1 196 20 20 ILE HG12 H 1.237 0.015 2 197 20 20 ILE HG13 H 0.943 0.015 2 198 20 20 ILE HG2 H 0.596 0.015 1 199 20 20 ILE CA C 59.047 0.200 1 200 20 20 ILE CB C 40.616 0.200 1 201 20 20 ILE CD1 C 14.417 0.200 1 202 20 20 ILE CG1 C 27.575 0.200 1 203 20 20 ILE CG2 C 17.551 0.200 1 204 20 20 ILE N N 123.052 0.100 1 205 21 21 THR H H 9.417 0.015 1 206 21 21 THR HA H 4.859 0.015 1 207 21 21 THR HB H 3.376 0.015 1 208 21 21 THR HG2 H 0.879 0.015 1 209 21 21 THR CA C 61.586 0.200 1 210 21 21 THR CB C 72.144 0.200 1 211 21 21 THR CG2 C 21.348 0.200 1 212 21 21 THR N N 123.551 0.100 1 213 22 22 ILE H H 8.050 0.015 1 214 22 22 ILE HA H 4.142 0.015 1 215 22 22 ILE HB H 2.450 0.015 1 216 22 22 ILE HD1 H 0.512 0.015 1 217 22 22 ILE HG13 H 1.067 0.015 2 218 22 22 ILE HG2 H 0.733 0.015 1 219 22 22 ILE CA C 59.370 0.200 1 220 22 22 ILE CB C 34.068 0.200 1 221 22 22 ILE CD1 C 9.194 0.200 1 222 22 22 ILE CG1 C 27.180 0.200 1 223 22 22 ILE CG2 C 18.430 0.200 1 224 22 22 ILE N N 125.783 0.100 1 225 23 23 LEU H H 8.868 0.015 1 226 23 23 LEU HA H 4.525 0.015 1 227 23 23 LEU HB3 H 1.525 0.015 2 228 23 23 LEU HD1 H 0.741 0.015 2 229 23 23 LEU HD2 H 0.609 0.015 2 230 23 23 LEU HG H 1.496 0.015 1 231 23 23 LEU CA C 55.540 0.200 1 232 23 23 LEU CB C 42.514 0.200 1 233 23 23 LEU CD1 C 26.694 0.200 2 234 23 23 LEU CD2 C 22.104 0.200 2 235 23 23 LEU CG C 26.731 0.200 1 236 23 23 LEU N N 128.902 0.100 1 237 24 24 GLY H H 7.522 0.015 1 238 24 24 GLY HA2 H 4.152 0.015 2 239 24 24 GLY HA3 H 4.011 0.015 2 240 24 24 GLY CA C 46.188 0.200 1 241 24 24 GLY N N 105.169 0.100 1 242 25 25 VAL H H 8.475 0.015 1 243 25 25 VAL HA H 4.659 0.015 1 244 25 25 VAL HB H 1.803 0.015 1 245 25 25 VAL HG1 H 0.710 0.015 2 246 25 25 VAL HG2 H 0.804 0.015 2 247 25 25 VAL CA C 61.604 0.200 1 248 25 25 VAL CB C 35.776 0.200 1 249 25 25 VAL CG1 C 21.587 0.200 2 250 25 25 VAL CG2 C 22.060 0.200 2 251 25 25 VAL N N 120.921 0.100 1 252 26 26 SER H H 8.580 0.015 1 253 26 26 SER HA H 4.679 0.015 1 254 26 26 SER HB2 H 3.684 0.015 2 255 26 26 SER HB3 H 3.648 0.015 2 256 26 26 SER CA C 56.493 0.200 1 257 26 26 SER CB C 63.965 0.200 1 258 26 26 SER N N 121.820 0.100 1 259 27 27 GLY H H 9.021 0.015 1 260 27 27 GLY HA2 H 3.697 0.015 2 261 27 27 GLY HA3 H 4.134 0.015 2 262 27 27 GLY CA C 47.677 0.200 1 263 27 27 GLY N N 118.886 0.100 1 264 28 28 GLN H H 8.701 0.015 1 265 28 28 GLN HA H 4.328 0.015 1 266 28 28 GLN HB2 H 2.383 0.015 2 267 28 28 GLN HB3 H 1.979 0.015 2 268 28 28 GLN HE21 H 7.651 0.015 2 269 28 28 GLN HE22 H 6.861 0.015 2 270 28 28 GLN HG2 H 2.376 0.015 2 271 28 28 GLN HG3 H 2.376 0.015 2 272 28 28 GLN CA C 54.991 0.200 1 273 28 28 GLN CB C 29.660 0.200 1 274 28 28 GLN CG C 34.280 0.200 1 275 28 28 GLN N N 124.102 0.100 1 276 28 28 GLN NE2 N 113.648 0.200 1 277 29 29 GLN H H 8.217 0.015 1 278 29 29 GLN HA H 4.702 0.015 1 279 29 29 GLN HB2 H 2.067 0.015 2 280 29 29 GLN HB3 H 1.897 0.015 2 281 29 29 GLN HE21 H 7.301 0.015 2 282 29 29 GLN HE22 H 7.263 0.015 2 283 29 29 GLN HG2 H 2.320 0.015 2 284 29 29 GLN HG3 H 2.149 0.015 2 285 29 29 GLN CA C 55.323 0.200 1 286 29 29 GLN CB C 31.502 0.200 1 287 29 29 GLN CG C 34.727 0.200 1 288 29 29 GLN N N 116.421 0.100 1 289 29 29 GLN NE2 N 111.250 0.100 1 290 30 30 VAL H H 9.076 0.015 1 291 30 30 VAL HA H 4.639 0.015 1 292 30 30 VAL HB H 2.046 0.015 1 293 30 30 VAL HG1 H 0.949 0.015 2 294 30 30 VAL HG2 H 0.852 0.015 2 295 30 30 VAL CA C 60.691 0.200 1 296 30 30 VAL CB C 34.874 0.200 1 297 30 30 VAL CG1 C 22.791 0.200 2 298 30 30 VAL CG2 C 22.641 0.200 2 299 30 30 VAL N N 123.021 0.100 1 300 31 31 ARG H H 8.694 0.015 1 301 31 31 ARG HA H 4.715 0.015 1 302 31 31 ARG HB2 H 1.449 0.015 2 303 31 31 ARG HB3 H 1.648 0.015 2 304 31 31 ARG HD2 H 3.054 0.015 2 305 31 31 ARG HE H 7.244 0.015 1 306 31 31 ARG HG2 H 1.584 0.015 2 307 31 31 ARG HG3 H 1.530 0.015 2 308 31 31 ARG CA C 55.987 0.200 1 309 31 31 ARG CB C 32.093 0.200 1 310 31 31 ARG CD C 43.888 0.200 1 311 31 31 ARG CG C 28.066 0.200 1 312 31 31 ARG N N 127.820 0.100 1 313 32 32 ILE H H 9.050 0.015 1 314 32 32 ILE HA H 4.668 0.015 1 315 32 32 ILE HB H 1.635 0.015 1 316 32 32 ILE HD1 H 0.566 0.015 1 317 32 32 ILE HG12 H 1.441 0.015 2 318 32 32 ILE HG13 H 0.885 0.015 2 319 32 32 ILE HG2 H 0.630 0.015 1 320 32 32 ILE CA C 59.735 0.200 1 321 32 32 ILE CB C 41.143 0.200 1 322 32 32 ILE CD1 C 14.344 0.200 1 323 32 32 ILE CG1 C 28.116 0.200 1 324 32 32 ILE CG2 C 18.487 0.200 1 325 32 32 ILE N N 127.176 0.100 1 326 33 33 GLY H H 9.136 0.015 1 327 33 33 GLY HA2 H 3.621 0.015 2 328 33 33 GLY HA3 H 5.240 0.015 2 329 33 33 GLY CA C 44.757 0.200 1 330 33 33 GLY N N 112.063 0.100 1 331 34 34 ILE H H 9.671 0.015 1 332 34 34 ILE HA H 4.866 0.015 1 333 34 34 ILE HB H 1.513 0.015 1 334 34 34 ILE HD1 H 0.591 0.015 1 335 34 34 ILE HG12 H 1.295 0.015 2 336 34 34 ILE HG13 H 0.809 0.015 2 337 34 34 ILE HG2 H 0.656 0.015 1 338 34 34 ILE CA C 61.250 0.200 1 339 34 34 ILE CB C 41.567 0.200 1 340 34 34 ILE CD1 C 16.583 0.200 1 341 34 34 ILE CG1 C 29.695 0.200 1 342 34 34 ILE CG2 C 19.816 0.200 1 343 34 34 ILE N N 124.740 0.100 1 344 35 35 ASN H H 9.013 0.015 1 345 35 35 ASN HA H 5.101 0.015 1 346 35 35 ASN HB2 H 2.826 0.015 2 347 35 35 ASN HB3 H 2.589 0.015 2 348 35 35 ASN HD21 H 7.317 0.015 2 349 35 35 ASN HD22 H 6.740 0.015 2 350 35 35 ASN CA C 52.214 0.200 1 351 35 35 ASN CB C 40.273 0.200 1 352 35 35 ASN N N 129.440 0.100 1 353 35 35 ASN ND2 N 112.648 0.100 1 354 36 36 ALA H H 8.207 0.015 1 355 36 36 ALA HA H 5.057 0.015 1 356 36 36 ALA HB H 1.076 0.015 1 357 36 36 ALA CA C 49.504 0.200 1 358 36 36 ALA CB C 20.059 0.200 1 359 36 36 ALA N N 125.388 0.100 1 360 37 37 PRO HA H 4.411 0.015 1 361 37 37 PRO HB2 H 2.417 0.015 2 362 37 37 PRO HD2 H 3.930 0.015 2 363 37 37 PRO HD3 H 3.056 0.015 2 364 37 37 PRO HG2 H 2.094 0.015 2 365 37 37 PRO HG3 H 1.937 0.015 2 366 37 37 PRO CA C 63.044 0.200 1 367 37 37 PRO CB C 32.490 0.200 1 368 37 37 PRO CD C 50.574 0.200 1 369 37 37 PRO CG C 28.252 0.200 1 370 38 38 LYS H H 8.554 0.015 1 371 38 38 LYS HA H 3.788 0.015 1 372 38 38 LYS HB2 H 1.707 0.015 2 373 38 38 LYS HD2 H 1.558 0.015 2 374 38 38 LYS HD3 H 1.516 0.015 2 375 38 38 LYS HE2 H 3.008 0.015 2 376 38 38 LYS HE3 H 2.940 0.015 2 377 38 38 LYS HG2 H 1.443 0.015 2 378 38 38 LYS HG3 H 1.392 0.015 2 379 38 38 LYS CA C 58.825 0.200 1 380 38 38 LYS CB C 31.955 0.200 1 381 38 38 LYS CD C 28.352 0.200 1 382 38 38 LYS CE C 42.002 0.200 1 383 38 38 LYS CG C 25.170 0.200 1 384 38 38 LYS N N 120.919 0.100 1 385 39 39 ASP H H 8.151 0.015 1 386 39 39 ASP HA H 4.349 0.015 1 387 39 39 ASP HB2 H 2.665 0.015 2 388 39 39 ASP HB3 H 2.538 0.015 2 389 39 39 ASP CA C 54.125 0.200 1 390 39 39 ASP CB C 39.871 0.200 1 391 39 39 ASP N N 113.731 0.100 1 392 40 40 VAL H H 8.036 0.015 1 393 40 40 VAL HA H 3.972 0.015 1 394 40 40 VAL HB H 2.078 0.015 1 395 40 40 VAL HG1 H 0.807 0.015 2 396 40 40 VAL HG2 H 0.669 0.015 2 397 40 40 VAL CA C 62.009 0.200 1 398 40 40 VAL CB C 32.039 0.200 1 399 40 40 VAL CG1 C 21.376 0.200 2 400 40 40 VAL CG2 C 21.244 0.200 2 401 40 40 VAL N N 122.590 0.100 1 402 41 41 ALA H H 8.902 0.015 1 403 41 41 ALA HA H 4.453 0.015 1 404 41 41 ALA HB H 1.310 0.015 1 405 41 41 ALA CA C 52.350 0.200 1 406 41 41 ALA CB C 18.980 0.200 1 407 41 41 ALA N N 133.581 0.100 1 408 42 42 VAL H H 7.874 0.015 1 409 42 42 VAL HA H 4.418 0.015 1 410 42 42 VAL HB H 1.172 0.015 1 411 42 42 VAL HG1 H 0.618 0.015 2 412 42 42 VAL HG2 H 0.357 0.015 2 413 42 42 VAL CA C 60.706 0.200 1 414 42 42 VAL CB C 33.750 0.200 1 415 42 42 VAL CG1 C 20.385 0.200 2 416 42 42 VAL CG2 C 22.302 0.200 2 417 42 42 VAL N N 125.294 0.100 1 418 43 43 HIS H H 8.581 0.015 1 419 43 43 HIS HA H 5.542 0.015 1 420 43 43 HIS HB2 H 3.332 0.015 2 421 43 43 HIS HB3 H 2.502 0.015 2 422 43 43 HIS HD2 H 6.919 0.015 1 423 43 43 HIS HE1 H 7.803 0.015 1 424 43 43 HIS CA C 53.885 0.200 1 425 43 43 HIS CB C 37.943 0.200 1 426 43 43 HIS N N 118.550 0.100 1 427 44 44 ARG H H 8.404 0.015 1 428 44 44 ARG HA H 3.944 0.015 1 429 44 44 ARG HD2 H 3.130 0.015 2 430 44 44 ARG HD3 H 2.998 0.015 2 431 44 44 ARG HE H 5.790 0.015 1 432 44 44 ARG CA C 58.470 0.200 1 433 44 44 ARG CD C 44.176 0.200 1 434 44 44 ARG N N 121.687 0.100 1 435 45 45 GLU H H 7.921 0.015 1 436 45 45 GLU HA H 4.402 0.015 1 437 45 45 GLU HB2 H 1.953 0.015 2 438 45 45 GLU HB3 H 1.953 0.015 2 439 45 45 GLU HG2 H 2.384 0.015 2 440 45 45 GLU HG3 H 2.206 0.015 2 441 45 45 GLU CA C 59.978 0.200 1 442 45 45 GLU CB C 30.056 0.200 1 443 45 45 GLU CG C 35.990 0.200 1 444 45 45 GLU N N 125.952 0.100 1 445 46 46 GLU H H 10.740 0.015 1 446 46 46 GLU HA H 4.235 0.015 1 447 46 46 GLU HB2 H 2.247 0.015 2 448 46 46 GLU HB3 H 1.881 0.015 2 449 46 46 GLU HG2 H 2.562 0.015 2 450 46 46 GLU HG3 H 2.101 0.015 2 451 46 46 GLU CA C 58.754 0.200 1 452 46 46 GLU CB C 27.071 0.200 1 453 46 46 GLU CG C 34.962 0.200 1 454 46 46 GLU N N 117.965 0.100 1 455 47 47 ILE H H 7.161 0.015 1 456 47 47 ILE HA H 3.717 0.015 1 457 47 47 ILE HB H 2.238 0.015 1 458 47 47 ILE HD1 H 0.532 0.015 1 459 47 47 ILE HG12 H 1.360 0.015 2 460 47 47 ILE HG13 H 1.232 0.015 2 461 47 47 ILE HG2 H 0.198 0.015 1 462 47 47 ILE CA C 60.730 0.200 1 463 47 47 ILE CB C 35.371 0.200 1 464 47 47 ILE CD1 C 8.734 0.200 1 465 47 47 ILE CG1 C 26.695 0.200 2 466 47 47 ILE CG2 C 16.756 0.200 1 467 47 47 ILE N N 122.415 0.100 1 468 48 48 TYR H H 8.037 0.015 1 469 48 48 TYR HA H 3.604 0.015 1 470 48 48 TYR HB2 H 3.275 0.015 2 471 48 48 TYR HB3 H 2.721 0.015 2 472 48 48 TYR HD1 H 6.925 0.015 3 473 48 48 TYR HD2 H 6.925 0.015 3 474 48 48 TYR HE1 H 6.720 0.015 3 475 48 48 TYR HE2 H 6.720 0.015 3 476 48 48 TYR CA C 62.520 0.200 1 477 48 48 TYR CB C 39.230 0.200 1 478 48 48 TYR N N 121.978 0.100 1 479 49 49 GLN H H 8.570 0.015 1 480 49 49 GLN HA H 3.837 0.015 1 481 49 49 GLN HB2 H 2.030 0.015 2 482 49 49 GLN HE21 H 7.465 0.015 2 483 49 49 GLN HE22 H 6.747 0.015 2 484 49 49 GLN HG2 H 2.491 0.015 2 485 49 49 GLN HG3 H 2.621 0.015 2 486 49 49 GLN CA C 58.748 0.200 1 487 49 49 GLN CB C 28.256 0.200 1 488 49 49 GLN CG C 33.965 0.200 1 489 49 49 GLN N N 114.761 0.100 1 490 49 49 GLN NE2 N 111.030 0.100 1 491 50 50 ARG H H 7.201 0.015 1 492 50 50 ARG HA H 3.956 0.015 1 493 50 50 ARG HB2 H 1.875 0.015 2 494 50 50 ARG HB3 H 1.807 0.020 2 495 50 50 ARG HD2 H 3.143 0.015 2 496 50 50 ARG HD3 H 2.939 0.015 2 497 50 50 ARG HG2 H 1.849 0.015 2 498 50 50 ARG HG3 H 1.628 0.015 2 499 50 50 ARG CA C 59.414 0.200 1 500 50 50 ARG CB C 30.411 0.200 1 501 50 50 ARG CD C 44.136 0.200 1 502 50 50 ARG CG C 27.378 0.200 1 503 50 50 ARG N N 120.460 0.100 1 504 51 51 ILE H H 8.014 0.015 1 505 51 51 ILE HA H 3.563 0.015 1 506 51 51 ILE HB H 1.535 0.015 1 507 51 51 ILE HD1 H 0.182 0.015 1 508 51 51 ILE HG12 H 1.262 0.015 2 509 51 51 ILE HG13 H 0.789 0.015 2 510 51 51 ILE HG2 H 0.643 0.015 1 511 51 51 ILE CA C 64.907 0.200 1 512 51 51 ILE CB C 38.129 0.200 1 513 51 51 ILE CD1 C 13.895 0.200 1 514 51 51 ILE CG1 C 29.057 0.200 1 515 51 51 ILE CG2 C 16.772 0.200 1 516 51 51 ILE N N 120.735 0.100 1 517 52 52 GLN H H 7.851 0.015 1 518 52 52 GLN HA H 3.780 0.015 1 519 52 52 GLN HB2 H 1.937 0.015 2 520 52 52 GLN HB3 H 1.752 0.015 2 521 52 52 GLN HE21 H 6.729 0.020 2 522 52 52 GLN HE22 H 6.391 0.015 2 523 52 52 GLN HG2 H 1.956 0.015 2 524 52 52 GLN HG3 H 1.883 0.015 2 525 52 52 GLN CA C 57.652 0.200 1 526 52 52 GLN CB C 28.226 0.200 1 527 52 52 GLN CG C 33.392 0.200 1 528 52 52 GLN N N 118.476 0.100 1 529 52 52 GLN NE2 N 112.801 0.100 1 530 53 53 ALA H H 7.587 0.015 1 531 53 53 ALA HA H 4.156 0.015 1 532 53 53 ALA HB H 1.393 0.015 1 533 53 53 ALA CA C 53.355 0.200 1 534 53 53 ALA CB C 18.569 0.200 1 535 53 53 ALA N N 120.265 0.100 1 536 54 54 GLY H H 7.656 0.015 1 537 54 54 GLY HA2 H 3.885 0.015 2 538 54 54 GLY CA C 45.647 0.200 1 539 54 54 GLY N N 105.409 0.100 1 540 55 55 LEU H H 7.628 0.015 1 541 55 55 LEU HA H 4.318 0.015 1 542 55 55 LEU HB2 H 1.625 0.015 2 543 55 55 LEU HB3 H 1.504 0.015 2 544 55 55 LEU HD1 H 0.828 0.015 2 545 55 55 LEU HD2 H 0.784 0.015 2 546 55 55 LEU HG H 1.612 0.015 1 547 55 55 LEU CA C 55.429 0.200 1 548 55 55 LEU CB C 42.264 0.200 1 549 55 55 LEU CD1 C 25.189 0.200 1 550 55 55 LEU CD2 C 23.078 0.200 1 551 55 55 LEU CG C 26.675 0.200 1 552 55 55 LEU N N 120.742 0.100 1 553 56 56 THR H H 7.787 0.015 1 554 56 56 THR HA H 4.276 0.015 1 555 56 56 THR HB H 4.138 0.015 1 556 56 56 THR HG2 H 1.143 0.015 1 557 56 56 THR CA C 61.460 0.200 1 558 56 56 THR CB C 69.975 0.200 1 559 56 56 THR CG2 C 21.486 0.200 1 560 56 56 THR N N 113.193 0.100 1 561 57 57 ALA H H 8.063 0.015 1 562 57 57 ALA HA H 4.498 0.015 1 563 57 57 ALA HB H 1.291 0.015 1 564 57 57 ALA CA C 50.690 0.250 1 565 57 57 ALA CB C 18.396 0.200 1 566 57 57 ALA N N 127.249 0.100 1 567 58 58 PRO HA H 4.326 0.015 1 568 58 58 PRO HB2 H 2.224 0.015 2 569 58 58 PRO HB3 H 1.867 0.015 2 570 58 58 PRO HD2 H 3.597 0.015 2 571 58 58 PRO HD3 H 3.709 0.015 2 572 58 58 PRO HG2 H 1.958 0.015 2 573 58 58 PRO HG3 H 1.958 0.015 2 574 58 58 PRO CA C 63.484 0.200 1 575 58 58 PRO CB C 32.079 0.200 1 576 58 58 PRO CD C 50.589 0.200 1 577 58 58 PRO CG C 27.414 0.200 1 578 59 59 ASP H H 8.241 0.015 1 579 59 59 ASP HA H 4.481 0.015 1 580 59 59 ASP HB2 H 2.622 0.015 2 581 59 59 ASP HB3 H 2.588 0.015 2 582 59 59 ASP CA C 54.278 0.200 1 583 59 59 ASP CB C 41.141 0.200 1 584 59 59 ASP N N 119.116 0.100 1 585 60 60 LYS H H 8.048 0.015 1 586 60 60 LYS HA H 4.271 0.015 1 587 60 60 LYS HB2 H 1.826 0.015 2 588 60 60 LYS HB3 H 1.700 0.015 2 589 60 60 LYS HD2 H 1.621 0.015 2 590 60 60 LYS HD3 H 1.621 0.015 2 591 60 60 LYS HG2 H 1.392 0.015 2 592 60 60 LYS HG3 H 1.338 0.015 2 593 60 60 LYS CA C 56.089 0.200 1 594 60 60 LYS CB C 32.801 0.200 1 595 60 60 LYS CD C 28.937 0.200 1 596 60 60 LYS CG C 24.788 0.200 1 597 60 60 LYS N N 121.540 0.100 1 598 61 61 ARG H H 8.153 0.015 1 599 61 61 ARG HA H 4.255 0.015 1 600 61 61 ARG HB2 H 1.798 0.015 2 601 61 61 ARG HB3 H 1.733 0.015 2 602 61 61 ARG HD2 H 3.137 0.015 2 603 61 61 ARG HD3 H 3.137 0.015 2 604 61 61 ARG HG2 H 1.577 0.015 2 605 61 61 ARG HG3 H 1.577 0.015 2 606 61 61 ARG CA C 56.217 0.200 1 607 61 61 ARG CB C 30.871 0.200 1 608 61 61 ARG CD C 43.378 0.200 1 609 61 61 ARG CG C 27.153 0.200 1 610 61 61 ARG N N 121.622 0.100 1 611 62 62 GLU H H 8.312 0.015 1 612 62 62 GLU HA H 4.299 0.015 1 613 62 62 GLU HB2 H 1.993 0.015 2 614 62 62 GLU HB3 H 1.878 0.015 2 615 62 62 GLU HG2 H 2.207 0.015 2 616 62 62 GLU HG3 H 2.160 0.015 2 617 62 62 GLU CA C 56.430 0.200 1 618 62 62 GLU CB C 30.551 0.200 1 619 62 62 GLU CG C 36.334 0.200 1 620 62 62 GLU N N 121.636 0.100 1 621 63 63 THR H H 8.126 0.015 1 622 63 63 THR HA H 4.530 0.015 1 623 63 63 THR HB H 4.072 0.015 1 624 63 63 THR CA C 59.658 0.200 1 625 63 63 THR CB C 69.744 0.200 1 626 63 63 THR N N 117.505 0.100 1 627 64 64 PRO HA H 4.326 0.015 1 628 64 64 PRO HB2 H 2.162 0.015 2 629 64 64 PRO HB3 H 1.671 0.015 2 630 64 64 PRO HD2 H 3.600 0.015 2 631 64 64 PRO HD3 H 3.749 0.015 2 632 64 64 PRO HG2 H 1.904 0.015 2 633 64 64 PRO HG3 H 1.904 0.015 2 634 64 64 PRO CA C 63.484 0.200 1 635 64 64 PRO CB C 32.081 0.200 1 636 64 64 PRO CD C 51.137 0.200 1 637 64 64 PRO CG C 27.376 0.200 1 638 65 65 HIS HA H 4.356 0.015 1 639 65 65 HIS HB2 H 3.109 0.015 2 640 65 65 HIS HB3 H 2.967 0.015 2 641 65 65 HIS CA C 57.557 0.200 1 642 65 65 HIS CB C 30.989 0.200 1 stop_ save_