data_17729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the DNA complex of the C-Terminal domain of Ler ; _BMRB_accession_number 17729 _BMRB_flat_file_name bmr17729.str _Entry_type original _Submission_date 2011-06-23 _Accession_date 2011-06-23 _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 . . 2 Schimdt Holger . . 3 Grisienger Christian . . 4 Pons Miquel . . 5 Cordeiro Tiago . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 151 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-06 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Indirect DNA Readout by an H-NS Related Protein: Structure of the DNA Complex of the C-Terminal Domain of Ler' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22114557 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cordeiro Tiago . . 2 Schimdt Holger . . 3 Madrid Cristina . . 4 Juarez Antonio . . 5 Bernado Pau . . 6 Grisienger Christian . . 7 Garcia Jesus . . 8 Pons Miquel . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_volume 7 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1002380 _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-Terminal domain of Ler' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CT-Ler $CT-Ler LeeH_A $LeeH_A LeeH_B $LeeH_B 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_CT-Ler _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CT-Ler _Molecular_mass 6703.430 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; SHHHHHHSMGNSSKGVYYRN EEGQTWSGVGRQPRWLKEAL LNGMKKEDFLVKDTEEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 SER 2 -8 HIS 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 SER 9 -1 MET 10 0 GLY 11 1 ASN 12 2 SER 13 3 SER 14 4 LYS 15 5 GLY 16 6 VAL 17 7 TYR 18 8 TYR 19 9 ARG 20 10 ASN 21 11 GLU 22 12 GLU 23 13 GLY 24 14 GLN 25 15 THR 26 16 TRP 27 17 SER 28 18 GLY 29 19 VAL 30 20 GLY 31 21 ARG 32 22 GLN 33 23 PRO 34 24 ARG 35 25 TRP 36 26 LEU 37 27 LYS 38 28 GLU 39 29 ALA 40 30 LEU 41 31 LEU 42 32 ASN 43 33 GLY 44 34 MET 45 35 LYS 46 36 LYS 47 37 GLU 48 38 ASP 49 39 PHE 50 40 LEU 51 41 VAL 52 42 LYS 53 43 ASP 54 44 THR 55 45 GLU 56 46 GLU 57 47 GLU 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 PDB 2LEV "Structure Of The Dna Complex Of The C-Terminal Domain Of Ler" 100.00 57 100.00 100.00 5.58e-33 DBJ BAB38011 "Ler protein [Escherichia coli O157:H7 str. Sakai]" 82.46 129 100.00 100.00 1.36e-25 DBJ BAI28393 "transcription regulator Ler [Escherichia coli O26:H11 str. 11368]" 82.46 129 97.87 100.00 3.97e-25 DBJ BAI32361 "transcription regulator Ler [Escherichia coli O103:H2 str. 12009]" 82.46 129 97.87 100.00 3.97e-25 DBJ BAI37557 "transcription regulator Ler [Escherichia coli O111:H- str. 11128]" 82.46 129 100.00 100.00 1.26e-25 DBJ BAT37610 "transcription regulator Ler [Escherichia albertii]" 82.46 129 100.00 100.00 1.27e-25 EMBL CAC81843 "Ler protein [Escherichia coli]" 82.46 129 97.87 100.00 3.97e-25 EMBL CAG17510 "Ler protein [Escherichia coli]" 82.46 129 100.00 100.00 1.36e-25 EMBL CAI43893 "LEE encoded regulator [Escherichia coli]" 82.46 116 97.87 100.00 4.21e-25 EMBL CAR47961 "Ler protein [Escherichia coli]" 82.46 129 97.87 100.00 3.97e-25 EMBL CAS11516 "transcription regulator Ler [Escherichia coli O127:H6 str. E2348/69]" 82.46 129 100.00 100.00 1.26e-25 GB AAC31533 "L0054 [Escherichia coli O157:H7 str. EDL933]" 82.46 129 100.00 100.00 1.36e-25 GB AAC38364 "Orf1 [Escherichia coli]" 82.46 129 100.00 100.00 1.26e-25 GB AAG58852 "hypothetical protein Z5140 [Escherichia coli O157:H7 str. EDL933]" 82.46 129 100.00 100.00 1.36e-25 GB AAK26696 "Ler [Escherichia coli]" 82.46 129 97.87 100.00 3.97e-25 GB AAL57523 "Ler [Escherichia coli]" 82.46 129 97.87 100.00 3.97e-25 REF NP_312615 "hypothetical protein ECs4588 [Escherichia coli O157:H7 str. Sakai]" 82.46 129 100.00 100.00 1.36e-25 REF WP_001055727 "hypothetical protein [Escherichia coli]" 82.46 123 100.00 100.00 1.14e-25 REF WP_001055728 "hypothetical protein [Escherichia coli]" 82.46 123 100.00 100.00 1.18e-25 REF WP_001310359 "hypothetical protein [Escherichia coli]" 82.46 129 100.00 100.00 1.36e-25 REF WP_001339878 "H-NS histone family protein [Escherichia coli]" 82.46 123 100.00 100.00 1.08e-25 stop_ save_ save_LeeH_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common LeeH_A _Molecular_mass 6703.430 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence GCGATAATTGATAGG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DG 4 DA 5 DT 6 DA 7 DA 8 DT 9 DT 10 DG 11 DA 12 DT 13 DA 14 DG 15 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_LeeH_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common LeeH_B _Molecular_mass 6703.430 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence CCTATCAATTATCGC loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DT 4 DA 5 DT 6 DC 7 DA 8 DA 9 DT 10 DT 11 DA 12 DT 13 DC 14 DG 15 DC 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 $CT-Ler 'E. coli' 562 Bacteria . Escherichia coli $LeeH_A 'E. coli' 562 Bacteria . Escherichia coli $LeeH_B '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 $CT-Ler 'recombinant technology' . . . . PHAT2 $LeeH_A 'chemical synthesis' . . . . . $LeeH_B 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CT-Ler 1 mM '[U-100% 13C; U-100% 15N]' $LeeH_A 2 mM 'natural abundance' $LeeH_B 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' 'sodium azide' 0.01 %(w/v) 'natural abundance' EDTA 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Sodium phosphate, 150mM NaCl, 0.2mM EDTA, 0.01% NaN3 (pH 5.7)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CT-Ler 1 mM '[U-100% 13C; U-100% 15N]' $LeeH_A 2 mM 'natural abundance' $LeeH_B 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.01 %(w/v) 'natural abundance' EDTA 0.2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20mM Sodium phosphate, 150mM NaCl, 0.2mM EDTA, 0.01% NaN3 (pH 5.7)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CT-Ler 1 mM '[U-10% 13C; U-100% 15N]' $LeeH_A 2 mM 'natural abundance' $LeeH_B 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.01 '% (w/v)' 'natural abundance' EDTA 0.2 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'NMR spectra acquisition' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Structure Calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'Energy water refinement' 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Prediction of Protein Phi and Psi Angles Using a Chemical Shift Database' stop_ _Details . save_ save_CRYSOL _Saveframe_category software _Name CRYSOL _Version . loop_ _Vendor _Address _Electronic_address 'Svergun D.I., Barberato C. and Koch M.H.J.' . . stop_ loop_ _Task 'Fitting to experimental scattering curves' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'Data-driven docking using CNS as structure calculation engine' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'molecular dynamics refinement' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Quality assessment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_(13C-ed)_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H (13C-ed) NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_(13C-fil)_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H (13C-fil) NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_(15N/13C-fil)_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H (15N/13C-fil) NOESY' _Sample_label $sample_1 save_ save_3D_15N/13C-fil/13c-ed-_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13C-fil/13c-ed- NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_(13C-fil)_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H (13C-fil) TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5.7 . pH pressure 1 . atm 'ionic strength' 150 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N TOCSY' '2D 1H-1H (13C-fil) NOESY' '2D 1H-1H (15N/13C-fil) NOESY' 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 CT-Ler _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 -9 1 SER HA H 3.944 0.020 1 2 -9 1 SER HB2 H 3.762 0.020 1 3 -9 1 SER HB3 H 3.762 0.020 1 4 -9 1 SER CA C 57.174 0.3 1 5 -9 1 SER CB C 63.083 0.3 1 6 -3 7 HIS H H 8.599 0.020 1 7 -3 7 HIS HA H 4.532 0.020 1 8 -3 7 HIS HB2 H 3.076 0.020 1 9 -3 7 HIS HB3 H 3.076 0.020 1 10 -3 7 HIS CA C 55.523 0.3 1 11 -3 7 HIS CB C 29.612 0.3 1 12 -3 7 HIS N N 120.845 0.3 1 13 -2 8 SER H H 8.407 0.020 1 14 -2 8 SER HA H 4.295 0.020 1 15 -2 8 SER HB2 H 3.718 0.020 1 16 -2 8 SER HB3 H 3.718 0.020 1 17 -2 8 SER CA C 58.301 0.3 1 18 -2 8 SER CB C 63.759 0.3 1 19 -2 8 SER N N 117.754 0.3 1 20 -1 9 MET H H 8.467 0.020 1 21 -1 9 MET HA H 4.371 0.020 1 22 -1 9 MET HB2 H 1.852 0.020 2 23 -1 9 MET HB3 H 1.965 0.020 2 24 -1 9 MET HG2 H 2.375 0.020 2 25 -1 9 MET HG3 H 2.454 0.020 2 26 -1 9 MET HE H 1.916 0.020 1 27 -1 9 MET CA C 55.513 0.3 1 28 -1 9 MET CB C 32.610 0.3 1 29 -1 9 MET CG C 31.933 0.3 1 30 -1 9 MET CE C 16.792 0.3 1 31 -1 9 MET N N 122.201 0.3 1 32 0 10 GLY H H 8.303 0.020 1 33 0 10 GLY HA2 H 3.809 0.020 1 34 0 10 GLY HA3 H 3.809 0.020 1 35 0 10 GLY CA C 45.367 0.3 1 36 0 10 GLY N N 109.518 0.3 1 37 1 11 ASN H H 8.275 0.020 1 38 1 11 ASN HA H 4.606 0.020 1 39 1 11 ASN HB2 H 2.618 0.020 2 40 1 11 ASN HB3 H 2.692 0.020 2 41 1 11 ASN HD21 H 7.481 0.020 1 42 1 11 ASN HD22 H 6.808 0.020 1 43 1 11 ASN CA C 53.256 0.3 1 44 1 11 ASN CB C 38.894 0.3 1 45 1 11 ASN N N 118.803 0.3 1 46 1 11 ASN ND2 N 112.703 0.3 1 47 2 12 SER H H 8.224 0.020 1 48 2 12 SER HA H 4.310 0.020 1 49 2 12 SER HB2 H 3.708 0.020 1 50 2 12 SER HB3 H 3.708 0.020 1 51 2 12 SER CA C 58.559 0.3 1 52 2 12 SER CB C 63.659 0.3 1 53 2 12 SER N N 115.840 0.3 1 54 3 13 SER H H 8.228 0.020 1 55 3 13 SER HA H 4.304 0.020 1 56 3 13 SER HB2 H 3.759 0.020 1 57 3 13 SER HB3 H 3.759 0.020 1 58 3 13 SER CA C 58.541 0.3 1 59 3 13 SER CB C 63.661 0.3 1 60 3 13 SER N N 117.557 0.3 1 61 4 14 LYS H H 8.192 0.020 1 62 4 14 LYS HA H 4.181 0.020 1 63 4 14 LYS HB2 H 1.635 0.020 2 64 4 14 LYS HB3 H 1.740 0.020 2 65 4 14 LYS HG2 H 1.256 0.020 2 66 4 14 LYS HG3 H 1.321 0.020 2 67 4 14 LYS HD2 H 1.502 0.020 1 68 4 14 LYS HD3 H 1.502 0.020 1 69 4 14 LYS HE2 H 2.803 0.020 1 70 4 14 LYS HE3 H 2.803 0.020 1 71 4 14 LYS CA C 56.483 0.3 1 72 4 14 LYS CB C 32.782 0.3 1 73 4 14 LYS CG C 24.729 0.3 1 74 4 14 LYS CD C 28.893 0.3 1 75 4 14 LYS CE C 42.036 0.3 1 76 4 14 LYS N N 122.301 0.3 1 77 5 15 GLY H H 8.275 0.020 1 78 5 15 GLY HA2 H 3.811 0.020 1 79 5 15 GLY HA3 H 3.811 0.020 1 80 5 15 GLY CA C 45.543 0.3 1 81 5 15 GLY N N 109.122 0.3 1 82 6 16 VAL H H 7.522 0.020 1 83 6 16 VAL HA H 4.415 0.020 1 84 6 16 VAL HB H 1.732 0.020 1 85 6 16 VAL HG1 H 0.630 0.020 1 86 6 16 VAL HG2 H 0.605 0.020 1 87 6 16 VAL CA C 60.773 0.3 1 88 6 16 VAL CB C 33.830 0.3 1 89 6 16 VAL CG1 C 21.523 0.3 1 90 6 16 VAL CG2 C 19.681 0.3 1 91 6 16 VAL N N 117.135 0.3 1 92 7 17 TYR H H 7.929 0.020 1 93 7 17 TYR HA H 4.381 0.020 1 94 7 17 TYR HB2 H 2.890 0.020 2 95 7 17 TYR HB3 H 2.934 0.020 2 96 7 17 TYR HD1 H 6.802 0.020 1 97 7 17 TYR HD2 H 6.802 0.020 1 98 7 17 TYR HE1 H 6.494 0.020 1 99 7 17 TYR HE2 H 6.494 0.020 1 100 7 17 TYR CA C 56.492 0.3 1 101 7 17 TYR CB C 39.131 0.3 1 102 7 17 TYR N N 120.317 0.3 1 103 8 18 TYR H H 8.646 0.020 1 104 8 18 TYR HA H 5.326 0.020 1 105 8 18 TYR HB2 H 3.039 0.020 2 106 8 18 TYR HB3 H 3.249 0.020 2 107 8 18 TYR HD1 H 6.881 0.020 1 108 8 18 TYR HD2 H 6.881 0.020 1 109 8 18 TYR HE1 H 6.405 0.020 1 110 8 18 TYR HE2 H 6.405 0.020 1 111 8 18 TYR CA C 56.891 0.3 1 112 8 18 TYR CB C 41.298 0.3 1 113 8 18 TYR N N 117.105 0.3 1 114 9 19 ARG H H 9.373 0.020 1 115 9 19 ARG HA H 5.549 0.020 1 116 9 19 ARG HB2 H 1.493 0.020 2 117 9 19 ARG HB3 H 1.628 0.020 2 118 9 19 ARG HG2 H 1.300 0.020 2 119 9 19 ARG HG3 H 1.836 0.020 2 120 9 19 ARG HD2 H 2.981 0.020 2 121 9 19 ARG HD3 H 3.051 0.020 2 122 9 19 ARG HE H 7.004 0.020 1 123 9 19 ARG CA C 54.797 0.3 1 124 9 19 ARG CB C 35.578 0.3 1 125 9 19 ARG CD C 44.048 0.3 1 126 9 19 ARG N N 122.698 0.3 1 127 9 19 ARG NE N 84.245 0.3 1 128 10 20 ASN H H 7.651 0.020 1 129 10 20 ASN HA H 4.952 0.020 1 130 10 20 ASN HB2 H 1.382 0.020 2 131 10 20 ASN HB3 H 2.976 0.020 2 132 10 20 ASN HD21 H 7.414 0.020 1 133 10 20 ASN HD22 H 6.672 0.020 1 134 10 20 ASN CA C 49.964 0.3 1 135 10 20 ASN CB C 38.555 0.3 1 136 10 20 ASN N N 122.244 0.3 1 137 10 20 ASN ND2 N 111.932 0.3 1 138 11 21 GLU H H 8.889 0.020 1 139 11 21 GLU HA H 3.922 0.020 1 140 11 21 GLU HB2 H 1.897 0.020 2 141 11 21 GLU HB3 H 1.944 0.020 2 142 11 21 GLU HG2 H 2.182 0.020 2 143 11 21 GLU HG3 H 2.227 0.020 2 144 11 21 GLU CA C 58.786 0.3 1 145 11 21 GLU CB C 28.995 0.3 1 146 11 21 GLU CG C 36.175 0.3 1 147 11 21 GLU N N 118.795 0.3 1 148 12 22 GLU H H 7.280 0.020 1 149 12 22 GLU HA H 4.122 0.020 1 150 12 22 GLU HB2 H 1.684 0.020 2 151 12 22 GLU HB3 H 1.981 0.020 2 152 12 22 GLU HG2 H 2.046 0.020 1 153 12 22 GLU HG3 H 2.046 0.020 1 154 12 22 GLU CA C 56.230 0.3 1 155 12 22 GLU CB C 29.389 0.3 1 156 12 22 GLU CG C 36.323 0.3 1 157 12 22 GLU N N 116.576 0.3 1 158 13 23 GLY H H 7.732 0.020 1 159 13 23 GLY HA2 H 3.264 0.020 2 160 13 23 GLY HA3 H 4.063 0.020 2 161 13 23 GLY CA C 45.135 0.3 1 162 13 23 GLY N N 106.901 0.3 1 163 14 24 GLN H H 7.737 0.020 1 164 14 24 GLN HA H 4.126 0.020 1 165 14 24 GLN HB2 H 0.769 0.020 2 166 14 24 GLN HB3 H 1.513 0.020 2 167 14 24 GLN HG2 H 1.852 0.020 2 168 14 24 GLN HG3 H 2.043 0.020 2 169 14 24 GLN HE21 H 6.849 0.020 1 170 14 24 GLN HE22 H 5.737 0.020 1 171 14 24 GLN CA C 56.109 0.3 1 172 14 24 GLN CB C 28.095 0.3 1 173 14 24 GLN CG C 34.657 0.3 1 174 14 24 GLN N N 121.137 0.3 1 175 14 24 GLN NE2 N 110.315 0.3 1 176 15 25 THR H H 8.351 0.020 1 177 15 25 THR HA H 5.829 0.020 1 178 15 25 THR HB H 4.245 0.020 1 179 15 25 THR HG2 H 1.117 0.020 1 180 15 25 THR CA C 60.280 0.3 1 181 15 25 THR CB C 73.126 0.3 1 182 15 25 THR CG2 C 21.649 0.3 1 183 15 25 THR N N 109.710 0.3 1 184 16 26 TRP H H 9.480 0.020 1 185 16 26 TRP HA H 5.275 0.020 1 186 16 26 TRP HB2 H 3.071 0.020 2 187 16 26 TRP HB3 H 3.260 0.020 2 188 16 26 TRP HD1 H 7.985 0.020 1 189 16 26 TRP HE1 H 9.324 0.020 1 190 16 26 TRP HE3 H 6.646 0.020 1 191 16 26 TRP HZ2 H 7.296 0.020 1 192 16 26 TRP HZ3 H 6.012 0.020 1 193 16 26 TRP HH2 H 7.077 0.020 1 194 16 26 TRP CA C 56.638 0.3 1 195 16 26 TRP CB C 32.266 0.3 1 196 16 26 TRP N N 122.132 0.3 1 197 16 26 TRP NE1 N 134.402 0.3 1 198 17 27 SER H H 8.802 0.020 1 199 17 27 SER HA H 4.231 0.020 1 200 17 27 SER HB2 H 3.793 0.020 1 201 17 27 SER HB3 H 3.793 0.020 1 202 17 27 SER CA C 59.522 0.3 1 203 17 27 SER CB C 64.161 0.3 1 204 17 27 SER N N 124.023 0.3 1 205 18 28 GLY HA2 H 0.844 0.020 2 206 18 28 GLY HA3 H 3.452 0.020 2 207 18 28 GLY CA C 44.228 0.3 1 208 19 29 VAL H H 6.540 0.020 1 209 19 29 VAL HA H 3.799 0.020 1 210 19 29 VAL HB H 1.638 0.020 1 211 19 29 VAL HG1 H 0.793 0.020 1 212 19 29 VAL HG2 H 0.563 0.020 1 213 19 29 VAL CA C 60.724 0.3 1 214 19 29 VAL CB C 34.256 0.3 1 215 19 29 VAL CG1 C 21.966 0.3 1 216 19 29 VAL CG2 C 20.702 0.3 1 217 19 29 VAL N N 117.282 0.3 1 218 20 30 GLY H H 8.348 0.020 1 219 20 30 GLY HA2 H 3.742 0.020 2 220 20 30 GLY HA3 H 4.091 0.020 2 221 20 30 GLY CA C 44.618 0.3 1 222 20 30 GLY N N 111.415 0.3 1 223 21 31 ARG H H 6.840 0.020 1 224 21 31 ARG HA H 3.598 0.020 1 225 21 31 ARG HD2 H 2.957 0.020 2 226 21 31 ARG HD3 H 3.285 0.020 2 227 21 31 ARG HE H 7.311 0.020 1 228 21 31 ARG CA C 57.420 0.3 1 229 21 31 ARG CD C 44.634 0.3 1 230 21 31 ARG N N 118.607 0.3 1 231 21 31 ARG NE N 85.220 0.3 1 232 22 32 GLN H H 6.214 0.020 1 233 22 32 GLN HA H 2.702 0.020 1 234 22 32 GLN HB2 H 0.710 0.020 2 235 22 32 GLN HB3 H 1.271 0.020 2 236 22 32 GLN HG2 H 1.075 0.020 2 237 22 32 GLN HG3 H 1.900 0.020 2 238 22 32 GLN HE21 H 6.844 0.020 1 239 22 32 GLN HE22 H 5.971 0.020 1 240 22 32 GLN CA C 52.780 0.3 1 241 22 32 GLN CB C 27.170 0.3 1 242 22 32 GLN CG C 34.048 0.3 1 243 22 32 GLN N N 119.299 0.3 1 244 22 32 GLN NE2 N 105.358 0.3 1 245 23 33 PRO HA H 4.387 0.020 1 246 23 33 PRO HB2 H 1.180 0.020 2 247 23 33 PRO HB3 H 1.963 0.020 2 248 23 33 PRO HG2 H 0.276 0.020 2 249 23 33 PRO HG3 H 1.393 0.020 2 250 23 33 PRO HD2 H 1.393 0.020 2 251 23 33 PRO HD3 H 1.670 0.020 2 252 23 33 PRO CA C 60.514 0.3 1 253 23 33 PRO CB C 32.182 0.3 1 254 23 33 PRO CG C 27.439 0.3 1 255 23 33 PRO CD C 47.744 0.3 1 256 24 34 ARG H H 9.154 0.020 1 257 24 34 ARG HA H 3.482 0.020 1 258 24 34 ARG HB2 H 1.705 0.020 2 259 24 34 ARG HB3 H 1.759 0.020 2 260 24 34 ARG HG2 H 1.434 0.020 2 261 24 34 ARG HG3 H 1.531 0.020 2 262 24 34 ARG HD2 H 3.062 0.020 1 263 24 34 ARG HD3 H 3.062 0.020 1 264 24 34 ARG HE H 7.284 0.020 1 265 24 34 ARG CA C 59.864 0.3 1 266 24 34 ARG CB C 29.478 0.3 1 267 24 34 ARG CG C 27.146 0.3 1 268 24 34 ARG CD C 43.287 0.3 1 269 24 34 ARG N N 123.469 0.3 1 270 24 34 ARG NE N 84.466 0.3 1 271 25 35 TRP H H 7.813 0.020 1 272 25 35 TRP HA H 4.094 0.020 1 273 25 35 TRP HB2 H 2.971 0.020 2 274 25 35 TRP HB3 H 3.088 0.020 2 275 25 35 TRP HD1 H 7.346 0.020 1 276 25 35 TRP HE1 H 10.041 0.020 1 277 25 35 TRP HE3 H 6.630 0.020 1 278 25 35 TRP HZ2 H 6.838 0.020 1 279 25 35 TRP HZ3 H 5.409 0.020 1 280 25 35 TRP HH2 H 6.466 0.020 1 281 25 35 TRP CA C 58.573 0.3 1 282 25 35 TRP CB C 27.025 0.3 1 283 25 35 TRP N N 113.687 0.3 1 284 25 35 TRP NE1 N 130.775 0.3 1 285 26 36 LEU H H 5.622 0.020 1 286 26 36 LEU HA H 3.284 0.020 1 287 26 36 LEU HB2 H -1.166 0.020 2 288 26 36 LEU HB3 H 0.301 0.020 2 289 26 36 LEU HG H 0.698 0.020 1 290 26 36 LEU HD1 H -0.171 0.020 1 291 26 36 LEU HD2 H 0.190 0.020 1 292 26 36 LEU CA C 56.386 0.3 1 293 26 36 LEU CB C 40.308 0.3 1 294 26 36 LEU CG C 26.194 0.3 1 295 26 36 LEU CD1 C 27.546 0.3 1 296 26 36 LEU CD2 C 23.642 0.3 1 297 26 36 LEU N N 125.176 0.3 1 298 27 37 LYS H H 7.264 0.020 1 299 27 37 LYS HA H 3.466 0.020 1 300 27 37 LYS HB2 H 1.467 0.020 1 301 27 37 LYS HB3 H 1.467 0.020 1 302 27 37 LYS HG2 H 1.054 0.020 2 303 27 37 LYS HG3 H 1.128 0.020 2 304 27 37 LYS HD2 H 1.349 0.020 2 305 27 37 LYS HD3 H 1.479 0.020 2 306 27 37 LYS HE2 H 2.708 0.020 1 307 27 37 LYS HE3 H 2.708 0.020 1 308 27 37 LYS CA C 59.677 0.3 1 309 27 37 LYS CB C 31.577 0.3 1 310 27 37 LYS CG C 24.089 0.3 1 311 27 37 LYS CD C 28.516 0.3 1 312 27 37 LYS CE C 41.498 0.3 1 313 27 37 LYS N N 119.347 0.3 1 314 28 38 GLU H H 8.355 0.020 1 315 28 38 GLU HA H 3.738 0.020 1 316 28 38 GLU HB2 H 1.832 0.020 1 317 28 38 GLU HB3 H 1.832 0.020 1 318 28 38 GLU HG2 H 2.064 0.020 2 319 28 38 GLU HG3 H 2.234 0.020 2 320 28 38 GLU CA C 59.145 0.3 1 321 28 38 GLU CB C 29.180 0.3 1 322 28 38 GLU CG C 36.658 0.3 1 323 28 38 GLU N N 116.166 0.3 1 324 29 39 ALA H H 7.220 0.020 1 325 29 39 ALA HA H 4.187 0.020 1 326 29 39 ALA HB H 1.640 0.020 1 327 29 39 ALA CA C 55.364 0.3 1 328 29 39 ALA CB C 18.505 0.3 1 329 29 39 ALA N N 122.540 0.3 1 330 30 40 LEU H H 8.143 0.020 1 331 30 40 LEU HA H 4.217 0.020 1 332 30 40 LEU HB2 H 1.429 0.020 2 333 30 40 LEU HB3 H 1.615 0.020 2 334 30 40 LEU HG H 1.755 0.020 1 335 30 40 LEU HD1 H 0.603 0.020 1 336 30 40 LEU HD2 H 0.547 0.020 1 337 30 40 LEU CA C 57.252 0.3 1 338 30 40 LEU CB C 40.193 0.3 1 339 30 40 LEU CG C 27.231 0.3 1 340 30 40 LEU CD1 C 23.143 0.3 1 341 30 40 LEU CD2 C 24.633 0.3 1 342 30 40 LEU N N 119.110 0.3 1 343 31 41 LEU H H 7.754 0.020 1 344 31 41 LEU HA H 4.042 0.020 1 345 31 41 LEU HB2 H 1.482 0.020 2 346 31 41 LEU HB3 H 1.724 0.020 2 347 31 41 LEU HG H 1.610 0.020 1 348 31 41 LEU HD1 H 0.736 0.020 1 349 31 41 LEU HD2 H 0.724 0.020 1 350 31 41 LEU CA C 57.247 0.3 1 351 31 41 LEU CB C 41.660 0.3 1 352 31 41 LEU CG C 26.599 0.3 1 353 31 41 LEU CD1 C 23.252 0.3 1 354 31 41 LEU CD2 C 24.921 0.3 1 355 31 41 LEU N N 121.655 0.3 1 356 32 42 ASN H H 7.475 0.020 1 357 32 42 ASN HA H 4.746 0.020 1 358 32 42 ASN HB2 H 2.694 0.020 2 359 32 42 ASN HB3 H 2.969 0.020 2 360 32 42 ASN HD21 H 7.444 0.020 1 361 32 42 ASN HD22 H 6.833 0.020 1 362 32 42 ASN CA C 53.052 0.3 1 363 32 42 ASN CB C 39.237 0.3 1 364 32 42 ASN N N 116.379 0.3 1 365 32 42 ASN ND2 N 113.237 0.3 1 366 33 43 GLY H H 7.674 0.020 1 367 33 43 GLY HA2 H 3.662 0.020 2 368 33 43 GLY HA3 H 4.210 0.020 2 369 33 43 GLY CA C 45.811 0.3 1 370 33 43 GLY N N 106.130 0.3 1 371 34 44 MET H H 7.731 0.020 1 372 34 44 MET HA H 4.527 0.020 1 373 34 44 MET HB2 H 1.626 0.020 2 374 34 44 MET HB3 H 2.362 0.020 2 375 34 44 MET HG2 H 2.463 0.020 2 376 34 44 MET HG3 H 2.637 0.020 2 377 34 44 MET HE H 1.919 0.020 1 378 34 44 MET CA C 55.077 0.3 1 379 34 44 MET CB C 32.646 0.3 1 380 34 44 MET CG C 33.092 0.3 1 381 34 44 MET CE C 17.348 0.3 1 382 34 44 MET N N 118.621 0.3 1 383 35 45 LYS H H 8.594 0.020 1 384 35 45 LYS HA H 4.673 0.020 1 385 35 45 LYS HB2 H 1.568 0.020 2 386 35 45 LYS HB3 H 1.904 0.020 2 387 35 45 LYS HG2 H 1.306 0.020 2 388 35 45 LYS HG3 H 1.364 0.020 2 389 35 45 LYS HD2 H 1.575 0.020 1 390 35 45 LYS HD3 H 1.575 0.020 1 391 35 45 LYS HE2 H 2.850 0.020 2 392 35 45 LYS HE3 H 2.899 0.020 2 393 35 45 LYS CA C 54.117 0.3 1 394 35 45 LYS CB C 34.837 0.3 1 395 35 45 LYS CG C 24.476 0.3 1 396 35 45 LYS CD C 28.781 0.3 1 397 35 45 LYS CE C 42.115 0.3 1 398 35 45 LYS N N 117.415 0.3 1 399 36 46 LYS H H 9.050 0.020 1 400 36 46 LYS HA H 3.816 0.020 1 401 36 46 LYS HB2 H 1.719 0.020 2 402 36 46 LYS HB3 H 1.750 0.020 2 403 36 46 LYS HG2 H 1.200 0.020 2 404 36 46 LYS HG3 H 1.348 0.020 2 405 36 46 LYS HD2 H 1.492 0.020 2 406 36 46 LYS HD3 H 1.532 0.020 2 407 36 46 LYS HE2 H 2.680 0.020 2 408 36 46 LYS HE3 H 2.775 0.020 2 409 36 46 LYS CA C 61.319 0.3 1 410 36 46 LYS CB C 32.233 0.3 1 411 36 46 LYS CG C 26.369 0.3 1 412 36 46 LYS CD C 30.035 0.3 1 413 36 46 LYS CE C 41.428 0.3 1 414 36 46 LYS N N 122.938 0.3 1 415 37 47 GLU H H 9.129 0.020 1 416 37 47 GLU HA H 4.049 0.020 1 417 37 47 GLU HB2 H 1.945 0.020 2 418 37 47 GLU HB3 H 1.999 0.020 2 419 37 47 GLU HG2 H 2.215 0.020 2 420 37 47 GLU HG3 H 2.338 0.020 2 421 37 47 GLU CA C 59.738 0.3 1 422 37 47 GLU CB C 28.530 0.3 1 423 37 47 GLU CG C 36.910 0.3 1 424 37 47 GLU N N 114.163 0.3 1 425 38 48 ASP H H 7.829 0.020 1 426 38 48 ASP HA H 4.202 0.020 1 427 38 48 ASP HB2 H 2.067 0.020 2 428 38 48 ASP HB3 H 2.412 0.020 2 429 38 48 ASP CA C 56.900 0.3 1 430 38 48 ASP CB C 40.180 0.3 1 431 38 48 ASP N N 119.868 0.3 1 432 39 49 PHE H H 7.909 0.020 1 433 39 49 PHE HA H 4.745 0.020 1 434 39 49 PHE HB2 H 3.079 0.020 2 435 39 49 PHE HB3 H 3.954 0.020 2 436 39 49 PHE HD1 H 7.424 0.020 3 437 39 49 PHE HD2 H 7.442 0.020 3 438 39 49 PHE HE1 H 7.200 0.020 1 439 39 49 PHE HE2 H 7.200 0.020 1 440 39 49 PHE HZ H 7.066 0.020 1 441 39 49 PHE CA C 57.464 0.3 1 442 39 49 PHE CB C 40.396 0.3 1 443 39 49 PHE N N 116.115 0.3 1 444 40 50 LEU H H 6.974 0.020 1 445 40 50 LEU HA H 3.896 0.020 1 446 40 50 LEU HB2 H 1.404 0.020 2 447 40 50 LEU HB3 H 1.515 0.020 2 448 40 50 LEU HG H 1.198 0.020 1 449 40 50 LEU HD1 H 0.520 0.020 1 450 40 50 LEU HD2 H 0.544 0.020 1 451 40 50 LEU CA C 56.197 0.3 1 452 40 50 LEU CB C 43.590 0.3 1 453 40 50 LEU CG C 26.979 0.3 1 454 40 50 LEU CD1 C 25.045 0.3 1 455 40 50 LEU CD2 C 24.544 0.3 1 456 40 50 LEU N N 122.224 0.3 1 457 41 51 VAL H H 8.648 0.020 1 458 41 51 VAL HA H 3.862 0.020 1 459 41 51 VAL HB H 1.136 0.020 1 460 41 51 VAL HG1 H 0.577 0.020 1 461 41 51 VAL HG2 H 0.416 0.020 1 462 41 51 VAL CA C 61.739 0.3 1 463 41 51 VAL CB C 33.333 0.3 1 464 41 51 VAL CG1 C 21.500 0.3 1 465 41 51 VAL CG2 C 21.313 0.3 1 466 41 51 VAL N N 127.077 0.3 1 467 42 52 LYS H H 8.077 0.020 1 468 42 52 LYS HA H 4.387 0.020 1 469 42 52 LYS HB2 H 1.489 0.020 2 470 42 52 LYS HB3 H 1.633 0.020 2 471 42 52 LYS HG2 H 1.200 0.020 1 472 42 52 LYS HG3 H 1.200 0.020 1 473 42 52 LYS HD2 H 1.482 0.020 1 474 42 52 LYS HD3 H 1.482 0.020 1 475 42 52 LYS HE2 H 2.798 0.020 1 476 42 52 LYS HE3 H 2.798 0.020 1 477 42 52 LYS CA C 55.341 0.3 1 478 42 52 LYS CB C 33.813 0.3 1 479 42 52 LYS CG C 24.654 0.3 1 480 42 52 LYS CD C 29.161 0.3 1 481 42 52 LYS CE C 42.007 0.3 1 482 42 52 LYS N N 123.896 0.3 1 483 43 53 ASP H H 8.332 0.020 1 484 43 53 ASP HA H 4.534 0.020 1 485 43 53 ASP HB2 H 2.446 0.020 2 486 43 53 ASP HB3 H 2.588 0.020 2 487 43 53 ASP CA C 54.327 0.3 1 488 43 53 ASP CB C 41.138 0.3 1 489 43 53 ASP N N 122.944 0.3 1 490 44 54 THR H H 7.950 0.020 1 491 44 54 THR HA H 4.184 0.020 1 492 44 54 THR HB H 4.092 0.020 1 493 44 54 THR HG2 H 1.034 0.020 1 494 44 54 THR CA C 61.564 0.3 1 495 44 54 THR CB C 69.719 0.3 1 496 44 54 THR CG2 C 21.570 0.3 1 497 44 54 THR N N 113.734 0.3 1 498 45 55 GLU H H 8.289 0.020 1 499 45 55 GLU HA H 4.163 0.020 1 500 45 55 GLU HB2 H 1.787 0.020 2 501 45 55 GLU HB3 H 1.927 0.020 2 502 45 55 GLU HG2 H 2.094 0.020 2 503 45 55 GLU HG3 H 2.127 0.020 2 504 45 55 GLU CA C 56.427 0.3 1 505 45 55 GLU CB C 30.177 0.3 1 506 45 55 GLU CG C 36.097 0.3 1 507 45 55 GLU N N 122.650 0.3 1 508 46 56 GLU H H 8.192 0.020 1 509 46 56 GLU HA H 4.145 0.020 1 510 46 56 GLU HB2 H 1.753 0.020 2 511 46 56 GLU HB3 H 1.921 0.020 2 512 46 56 GLU HG2 H 2.119 0.020 1 513 46 56 GLU HG3 H 2.119 0.020 1 514 46 56 GLU CA C 56.355 0.3 1 515 46 56 GLU CB C 30.442 0.3 1 516 46 56 GLU CG C 36.070 0.3 1 517 46 56 GLU N N 121.892 0.3 1 518 47 57 GLU H H 7.892 0.020 1 519 47 57 GLU HA H 3.942 0.020 1 520 47 57 GLU HB2 H 1.726 0.020 2 521 47 57 GLU HB3 H 1.873 0.020 2 522 47 57 GLU HG2 H 2.056 0.020 1 523 47 57 GLU HG3 H 2.056 0.020 1 524 47 57 GLU CA C 57.980 0.3 1 525 47 57 GLU CB C 30.998 0.3 1 526 47 57 GLU CG C 36.363 0.3 1 527 47 57 GLU N N 126.940 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N TOCSY' '2D 1H-1H (13C-fil) NOESY' '2D 1H-1H (15N/13C-fil) NOESY' 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 LeeH_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 DG H1' H 5.809 0.020 1 2 1 1 DG H2' H 2.430 0.020 2 3 1 1 DG H2'' H 2.609 0.020 2 4 1 1 DG H3' H 4.688 0.020 1 5 1 1 DG H4' H 4.073 0.020 1 6 1 1 DG H5' H 3.555 0.020 2 7 1 1 DG H5'' H 3.555 0.020 2 8 1 1 DG H8 H 7.798 0.020 1 9 2 2 DC H1' H 5.498 0.020 1 10 2 2 DC H2' H 1.856 0.020 2 11 2 2 DC H2'' H 2.224 0.020 2 12 2 2 DC H3' H 4.696 0.020 1 13 2 2 DC H5 H 5.208 0.020 1 14 2 2 DC H5' H 4.009 0.020 2 15 2 2 DC H5'' H 3.957 0.020 2 16 2 2 DC H6 H 7.210 0.020 1 17 2 2 DC H41 H 8.297 0.020 2 18 2 2 DC H42 H 6.334 0.020 2 19 3 3 DG H1 H 12.626 0.020 1 20 3 3 DG H1' H 5.452 0.020 1 21 3 3 DG H2' H 2.542 0.020 2 22 3 3 DG H2'' H 2.643 0.020 2 23 3 3 DG H3' H 4.857 0.020 1 24 3 3 DG H4' H 4.194 0.020 1 25 3 3 DG H5' H 3.957 0.020 2 26 3 3 DG H5'' H 3.872 0.020 2 27 3 3 DG H8 H 7.729 0.020 1 28 4 4 DA H1' H 6.046 0.020 1 29 4 4 DA H2 H 7.542 0.020 1 30 4 4 DA H2' H 2.436 0.020 2 31 4 4 DA H2'' H 2.752 0.020 2 32 4 4 DA H3' H 4.856 0.020 1 33 4 4 DA H4' H 4.292 0.020 1 34 4 4 DA H5' H 4.039 0.020 2 35 4 4 DA H5'' H 4.065 0.020 2 36 4 4 DA H8 H 8.008 0.020 1 37 5 5 DT H1' H 5.433 0.020 1 38 5 5 DT H2' H 1.848 0.020 2 39 5 5 DT H2'' H 2.282 0.020 2 40 5 5 DT H3 H 13.001 0.020 1 41 5 5 DT H3' H 4.692 0.020 1 42 5 5 DT H4' H 4.069 0.020 1 43 5 5 DT H5' H 4.022 0.020 2 44 5 5 DT H5'' H 3.978 0.020 2 45 5 5 DT H6 H 6.928 0.020 1 46 5 5 DT H71 H 1.237 0.020 1 47 5 5 DT H72 H 1.237 0.020 1 48 5 5 DT H73 H 1.237 0.020 1 49 6 6 DA H1' H 5.804 0.020 1 50 6 6 DA H2 H 6.348 0.020 1 51 6 6 DA H2' H 2.521 0.020 2 52 6 6 DA H2'' H 2.771 0.020 2 53 6 6 DA H3' H 4.874 0.020 1 54 6 6 DA H5' H 3.973 0.020 2 55 6 6 DA H5'' H 4.035 0.020 2 56 6 6 DA H8 H 7.986 0.020 1 57 7 7 DA H1' H 5.915 0.020 1 58 7 7 DA H2 H 7.357 0.020 1 59 7 7 DA H2' H 2.446 0.020 2 60 7 7 DA H2'' H 2.511 0.020 2 61 7 7 DA H3' H 4.814 0.020 1 62 7 7 DA H4' H 4.276 0.020 1 63 7 7 DA H5' H 3.975 0.020 2 64 7 7 DA H5'' H 4.038 0.020 2 65 7 7 DA H8 H 7.916 0.020 1 66 8 8 DT H1' H 5.604 0.020 1 67 8 8 DT H2' H 1.726 0.020 2 68 8 8 DT H2'' H 2.190 0.020 2 69 8 8 DT H3 H 13.410 0.020 1 70 8 8 DT H3' H 4.516 0.020 1 71 8 8 DT H6 H 6.900 0.020 1 72 8 8 DT H71 H 1.060 0.020 1 73 8 8 DT H72 H 1.060 0.020 1 74 8 8 DT H73 H 1.060 0.020 1 75 9 9 DT H1' H 5.562 0.020 1 76 9 9 DT H2' H 2.250 0.020 2 77 9 9 DT H3 H 13.414 0.020 1 78 9 9 DT H5' H 3.947 0.020 2 79 9 9 DT H5'' H 3.897 0.020 2 80 9 9 DT H6 H 7.107 0.020 1 81 9 9 DT H71 H 1.372 0.020 1 82 9 9 DT H72 H 1.372 0.020 1 83 9 9 DT H73 H 1.372 0.020 1 84 10 10 DG H1 H 12.154 0.020 1 85 10 10 DG H1' H 5.456 0.020 1 86 10 10 DG H2' H 2.548 0.020 2 87 10 10 DG H2'' H 2.641 0.020 2 88 10 10 DG H3' H 4.841 0.020 1 89 10 10 DG H4' H 4.228 0.020 1 90 10 10 DG H5' H 3.931 0.020 2 91 10 10 DG H5'' H 3.931 0.020 2 92 10 10 DG H8 H 7.709 0.020 1 93 11 11 DA H1' H 5.991 0.020 1 94 11 11 DA H2 H 7.496 0.020 1 95 11 11 DA H2' H 2.441 0.020 2 96 11 11 DA H2'' H 2.695 0.020 2 97 11 11 DA H3' H 4.821 0.020 1 98 11 11 DA H4' H 4.225 0.020 1 99 11 11 DA H5' H 3.989 0.020 2 100 11 11 DA H5'' H 4.031 0.020 2 101 11 11 DA H8 H 7.995 0.020 1 102 12 12 DT H1' H 5.363 0.020 1 103 12 12 DT H2' H 1.757 0.020 2 104 12 12 DT H2'' H 2.113 0.020 2 105 12 12 DT H3 H 13.179 0.020 1 106 12 12 DT H5' H 3.913 0.020 2 107 12 12 DT H5'' H 3.913 0.020 2 108 12 12 DT H6 H 6.957 0.020 1 109 12 12 DT H71 H 1.223 0.020 1 110 12 12 DT H72 H 1.223 0.020 1 111 12 12 DT H73 H 1.223 0.020 1 112 13 13 DA H1' H 5.737 0.020 1 113 13 13 DA H2 H 7.236 0.020 1 114 13 13 DA H2' H 2.466 0.020 2 115 13 13 DA H2'' H 2.642 0.020 2 116 13 13 DA H3' H 4.835 0.020 1 117 13 13 DA H4' H 4.151 0.020 1 118 13 13 DA H5' H 3.944 0.020 2 119 13 13 DA H5'' H 4.036 0.020 2 120 13 13 DA H8 H 7.954 0.020 1 121 14 14 DG H1 H 12.699 0.020 1 122 14 14 DG H1' H 5.411 0.020 1 123 14 14 DG H2' H 2.327 0.020 2 124 14 14 DG H2'' H 2.462 0.020 2 125 14 14 DG H3' H 4.780 0.020 1 126 14 14 DG H4' H 4.160 0.020 1 127 14 14 DG H5' H 3.968 0.020 2 128 14 14 DG H5'' H 4.039 0.020 2 129 14 14 DG H8 H 7.470 0.020 1 130 15 15 DG H1' H 5.954 0.020 1 131 15 15 DG H2' H 2.263 0.020 2 132 15 15 DG H2'' H 2.180 0.020 2 133 15 15 DG H3' H 4.442 0.020 1 134 15 15 DG H5' H 4.040 0.020 2 135 15 15 DG H5'' H 3.946 0.020 2 136 15 15 DG H8 H 7.528 0.020 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N TOCSY' '2D 1H-1H (13C-fil) NOESY' '2D 1H-1H (15N/13C-fil) NOESY' 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 LeeH_B _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 16 1 DC H1' H 5.834 0.020 1 2 16 1 DC H2' H 2.095 0.020 2 3 16 1 DC H2'' H 2.407 0.020 2 4 16 1 DC H3' H 4.530 0.020 1 5 16 1 DC H4' H 3.977 0.020 1 6 16 1 DC H5 H 5.798 0.020 1 7 16 1 DC H5' H 3.658 0.020 2 8 16 1 DC H5'' H 3.612 0.020 2 9 16 1 DC H6 H 7.646 0.020 1 10 17 2 DC H1' H 5.844 0.020 1 11 17 2 DC H2' H 2.009 0.020 2 12 17 2 DC H2'' H 2.352 0.020 2 13 17 2 DC H3' H 4.668 0.020 1 14 17 2 DC H4' H 4.044 0.020 1 15 17 2 DC H41 H 8.237 0.020 2 16 17 2 DC H42 H 6.814 0.020 2 17 17 2 DC H5 H 5.518 0.020 1 18 17 2 DC H5' H 3.959 0.020 2 19 17 2 DC H5'' H 3.932 0.020 2 20 17 2 DC H6 H 7.510 0.020 1 21 18 3 DT H1' H 5.536 0.020 1 22 18 3 DT H2' H 2.092 0.020 2 23 18 3 DT H2'' H 2.380 0.020 2 24 18 3 DT H3 H 13.445 0.020 1 25 18 3 DT H3' H 4.744 0.020 1 26 18 3 DT H5' H 4.041 0.020 2 27 18 3 DT H5'' H 3.944 0.020 2 28 18 3 DT H6 H 7.289 0.020 1 29 18 3 DT H71 H 1.546 0.020 1 30 18 3 DT H72 H 1.546 0.020 1 31 18 3 DT H73 H 1.546 0.020 1 32 19 4 DA H1' H 6.109 0.020 1 33 19 4 DA H2 H 7.167 0.020 1 34 19 4 DA H2' H 2.530 0.020 2 35 19 4 DA H2'' H 2.779 0.020 2 36 19 4 DA H3' H 4.858 0.020 1 37 19 4 DA H4' H 4.277 0.020 1 38 19 4 DA H5' H 3.952 0.020 2 39 19 4 DA H5'' H 3.993 0.020 2 40 19 4 DA H8 H 8.201 0.020 1 41 20 5 DT H1' H 5.640 0.020 1 42 20 5 DT H2' H 2.173 0.020 2 43 20 5 DT H2'' H 1.811 0.020 2 44 20 5 DT H3 H 13.233 0.020 1 45 20 5 DT H3' H 4.640 0.020 1 46 20 5 DT H4' H 4.074 0.020 1 47 20 5 DT H5' H 4.014 0.020 2 48 20 5 DT H5'' H 3.945 0.020 2 49 20 5 DT H6 H 6.958 0.020 1 50 20 5 DT H71 H 1.213 0.020 1 51 20 5 DT H72 H 1.213 0.020 1 52 20 5 DT H73 H 1.213 0.020 1 53 21 6 DC H1' H 5.193 0.020 1 54 21 6 DC H2' H 1.665 0.020 2 55 21 6 DC H2'' H 2.081 0.020 2 56 21 6 DC H3' H 4.562 0.020 1 57 21 6 DC H41 H 6.351 0.020 2 58 21 6 DC H42 H 8.173 0.020 2 59 21 6 DC H5 H 5.402 0.020 1 60 21 6 DC H5' H 3.857 0.020 2 61 21 6 DC H5'' H 3.808 0.020 2 62 21 6 DC H6 H 7.236 0.020 1 63 22 7 DA H1' H 5.654 0.020 1 64 22 7 DA H2 H 6.956 0.020 1 65 22 7 DA H2' H 2.561 0.020 2 66 22 7 DA H2'' H 2.701 0.020 2 67 22 7 DA H3' H 4.851 0.020 1 68 22 7 DA H4' H 4.179 0.020 1 69 22 7 DA H5' H 3.915 0.020 2 70 22 7 DA H5'' H 3.963 0.020 2 71 22 7 DA H8 H 8.016 0.020 1 72 23 8 DA H1' H 5.935 0.020 1 73 23 8 DA H2 H 7.414 0.020 1 74 23 8 DA H2' H 2.440 0.020 2 75 23 8 DA H2'' H 2.639 0.020 2 76 23 8 DA H3' H 4.825 0.020 1 77 23 8 DA H4' H 4.198 0.020 1 78 23 8 DA H5' H 3.972 0.020 1 79 23 8 DA H5'' H 4.016 0.020 1 80 23 8 DA H8 H 8.000 0.020 1 81 24 9 DT H1' H 5.635 0.020 1 82 24 9 DT H2' H 1.796 0.020 2 83 24 9 DT H2'' H 2.252 0.020 2 84 24 9 DT H3 H 13.415 0.020 1 85 24 9 DT H3' H 4.529 0.020 1 86 24 9 DT H5' H 4.017 0.020 2 87 24 9 DT H5'' H 3.977 0.020 2 88 24 9 DT H6 H 6.912 0.020 1 89 24 9 DT H71 H 1.169 0.020 1 90 24 9 DT H72 H 1.169 0.020 1 91 24 9 DT H73 H 1.169 0.020 1 92 25 10 DT H1' H 5.715 0.020 1 93 25 10 DT H2' H 2.485 0.020 2 94 25 10 DT H3 H 13.213 0.020 1 95 25 10 DT H6 H 7.284 0.020 1 96 25 10 DT H71 H 1.448 0.020 1 97 25 10 DT H72 H 1.448 0.020 1 98 25 10 DT H73 H 1.448 0.020 1 99 26 11 DA H1' H 6.036 0.020 1 100 26 11 DA H2 H 6.940 0.020 1 101 26 11 DA H2' H 2.553 0.020 2 102 26 11 DA H2'' H 2.811 0.020 2 103 26 11 DA H3' H 4.871 0.020 1 104 26 11 DA H5' H 4.008 0.020 2 105 26 11 DA H5'' H 4.008 0.020 2 106 26 11 DA H8 H 8.169 0.020 1 107 27 12 DT H1' H 5.722 0.020 1 108 27 12 DT H2' H 1.882 0.020 2 109 27 12 DT H2'' H 2.275 0.020 2 110 27 12 DT H3 H 13.294 0.020 1 111 27 12 DT H3' H 4.670 0.020 1 112 27 12 DT H5' H 3.998 0.020 2 113 27 12 DT H5'' H 3.946 0.020 2 114 27 12 DT H6 H 6.979 0.020 1 115 27 12 DT H71 H 1.136 0.020 1 116 27 12 DT H72 H 1.136 0.020 1 117 27 12 DT H73 H 1.136 0.020 1 118 28 13 DC H1' H 5.490 0.020 1 119 28 13 DC H2' H 1.810 0.020 2 120 28 13 DC H2'' H 2.224 0.020 2 121 28 13 DC H41 H 8.215 0.020 2 122 28 13 DC H42 H 6.592 0.020 2 123 28 13 DC H5 H 5.415 0.020 1 124 28 13 DC H5' H 3.948 0.020 2 125 28 13 DC H5'' H 3.948 0.020 2 126 28 13 DC H6 H 7.256 0.020 1 127 29 14 DG H1 H 12.880 0.020 1 128 29 14 DG H1' H 5.796 0.020 1 129 29 14 DG H2' H 2.470 0.020 2 130 29 14 DG H2'' H 2.580 0.020 2 131 29 14 DG H3' H 4.822 0.020 1 132 29 14 DG H4' H 4.217 0.020 1 133 29 14 DG H5' H 3.953 0.020 2 134 29 14 DG H5'' H 3.884 0.020 2 135 29 14 DG H8 H 7.753 0.020 1 136 30 15 DC H1' H 6.023 0.020 1 137 30 15 DC H2' H 2.017 0.020 2 138 30 15 DC H2'' H 2.034 0.020 2 139 30 15 DC H3' H 4.343 0.020 1 140 30 15 DC H4' H 3.880 0.020 1 141 30 15 DC H41 H 8.068 0.020 2 142 30 15 DC H42 H 6.572 0.020 2 143 30 15 DC H5 H 5.330 0.020 1 144 30 15 DC H5' H 4.067 0.020 2 145 30 15 DC H5'' H 3.876 0.020 2 146 30 15 DC H6 H 7.291 0.020 1 stop_ save_