data_4165 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Tn916 N-terminal DNA Binding Domain complex with DNA ; _BMRB_accession_number 4165 _BMRB_flat_file_name bmr4165.str _Entry_type original _Submission_date 1998-07-16 _Accession_date 1998-07-16 _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 Wojciak Jonathan M. . 2 Connolly Kevin M. . 3 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 603 "13C chemical shifts" 231 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2000-03-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignments of the Tn916 integrase DNA-binding domain and the integrase:DNA complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99315213 _PubMed_ID 10382314 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Connolly Kevin M. . 2 Wojciak Jonathan M. . 3 Clubb Robert T. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 14 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 96 _Year 1999 _Details . loop_ _Keyword 'DNA complex' NMR 'nuclear magnetic resonance' 'Tn916 Integrase' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_Tn916int-DNA-complex _Saveframe_category molecular_system _Mol_system_name 'Tn916 integrase DNA complex' _Abbreviation_common 'Tn916int DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tn916int $Tn916int 'DNA 1' $DNA_1 'DNA 2' $DNA_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tn916int _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tn916 integrase' _Name_variant 'Tn916 integrase C57A' _Abbreviation_common Tn916int _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MSEKRRDNRGRILKTGESQR KDGRYLYKYIDSFGEPQFVY SWKLVATDRVPAGKRDAISL REKIAELQKDIHDG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 LYS 5 ARG 6 ARG 7 ASP 8 ASN 9 ARG 10 GLY 11 ARG 12 ILE 13 LEU 14 LYS 15 THR 16 GLY 17 GLU 18 SER 19 GLN 20 ARG 21 LYS 22 ASP 23 GLY 24 ARG 25 TYR 26 LEU 27 TYR 28 LYS 29 TYR 30 ILE 31 ASP 32 SER 33 PHE 34 GLY 35 GLU 36 PRO 37 GLN 38 PHE 39 VAL 40 TYR 41 SER 42 TRP 43 LYS 44 LEU 45 VAL 46 ALA 47 THR 48 ASP 49 ARG 50 VAL 51 PRO 52 ALA 53 GLY 54 LYS 55 ARG 56 ASP 57 ALA 58 ILE 59 SER 60 LEU 61 ARG 62 GLU 63 LYS 64 ILE 65 ALA 66 GLU 67 LEU 68 GLN 69 LYS 70 ASP 71 ILE 72 HIS 73 ASP 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 4160 "Tn916 integrase subunit" 100.00 81 98.65 98.65 1.13e-44 PDB 1B69 "The Solution Structure Of Tn916 Integrase N-Terminal DomainDNA COMPLEX" 91.89 69 100.00 100.00 6.60e-40 PDB 1BB8 "N-Terminal Dna Binding Domain From Tn916 Integrase, Nmr, 25 Structures" 94.59 71 98.57 98.57 1.90e-41 PDB 1TN9 "The Solution Structure Of Tn916 Integrase N-Terminal DomainDNA COMPLEX" 91.89 69 100.00 100.00 6.60e-40 PDB 2BB8 "N-Terminal Dna Binding Domain From Tn916 Integrase, Nmr, Minimized Average Structure" 94.59 71 98.57 98.57 1.90e-41 DBJ BAG12510 "Int-Tn protein [Streptococcus pneumoniae]" 100.00 405 97.30 98.65 4.87e-42 DBJ BAK28444 "Tn916 ORF2 integrase [Streptococcus gallolyticus subsp. gallolyticus ATCC 43143]" 100.00 405 97.30 98.65 4.87e-42 DBJ BAN28951 "Tn916, transposase [Staphylococcus aureus]" 100.00 150 97.30 98.65 4.45e-44 DBJ GAD37680 "hypothetical protein ANG2_0008 [Streptococcus constellatus subsp. constellatus SK53]" 100.00 405 97.30 98.65 4.87e-42 EMBL CAA43360 "integrase of Tn1545 [Streptococcus pneumoniae]" 100.00 405 97.30 98.65 4.87e-42 EMBL CAO82956 "integrase of transposon Tn916 [Streptococcus pneumoniae]" 100.00 405 97.30 98.65 4.87e-42 EMBL CAQ49380 "transposase from transposon (Integrase) [Staphylococcus aureus subsp. aureus ST398]" 100.00 405 97.30 98.65 4.87e-42 EMBL CAV31149 "integrase [Streptococcus pneumoniae]" 100.00 405 97.30 98.65 4.87e-42 EMBL CAZ51601 "integrase [Streptococcus suis SC84]" 100.00 405 97.30 98.65 4.87e-42 GB AAA19427 "ORF2 [Enterococcus faecalis]" 100.00 405 98.65 98.65 1.64e-42 GB AAB60030 "ORF2 [Enterococcus faecalis]" 100.00 405 98.65 98.65 1.64e-42 GB AAC36982 "ORF2 [Enterococcus faecalis]" 100.00 405 98.65 98.65 1.64e-42 GB AAM99801 "Tn916, transposase [Streptococcus agalactiae 2603V/R]" 100.00 405 97.30 98.65 4.87e-42 GB AAY63950 "Int-Tn [Streptococcus cristatus]" 100.00 405 97.30 98.65 4.87e-42 PRF 2114402Y "int-Tn gene" 100.00 405 98.65 98.65 1.64e-42 REF NP_687929 "Tn916, transposase [Streptococcus agalactiae 2603V/R]" 100.00 405 97.30 98.65 4.87e-42 REF WP_001291559 "integrase, partial [Streptococcus agalactiae]" 100.00 266 97.30 98.65 6.50e-43 REF WP_001291560 "hypothetical protein [Streptococcus agalactiae]" 100.00 405 97.30 98.65 4.34e-42 REF WP_001291561 "MULTISPECIES: transposase [Bacteria]" 100.00 405 97.30 98.65 4.87e-42 REF WP_001291562 "integrase [Streptococcus pneumoniae]" 100.00 405 97.30 98.65 5.30e-42 SP P22886 "RecName: Full=Transposase from transposon Tn916; AltName: Full=Integrase" 100.00 405 98.65 98.65 1.64e-42 SP P62904 "RecName: Full=Transposase from transposon Tn1545; AltName: Full=Integrase" 100.00 405 97.30 98.65 4.87e-42 SP P62905 "RecName: Full=Transposase from transposon Tn1545; AltName: Full=Integrase" 100.00 405 97.30 98.65 4.87e-42 stop_ save_ save_DNA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA binding site of Tn916 integrase' _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence GAGTAGTAAATTC loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DG 4 DT 5 DA 6 DG 7 DT 8 DA 9 DA 10 DA 11 DT 12 DT 13 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA binding site of Tn916 integrase' _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence GAATTTACTACTC loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DA 4 DT 5 DT 6 DT 7 DA 8 DC 9 DT 10 DA 11 DC 12 DT 13 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 $Tn916int 'Enterococcus faecalis' 1351 Eubacteria . Enterococcus faecalis $DNA_1 'Enterococcus faecalis' 1351 Eubacteria . Enterococcus faecalis $DNA_2 'Enterococcus faecalis' 1351 Eubacteria . Enterococcus faecalis 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 $Tn916int 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET11a $DNA_1 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET11a $DNA_2 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tn916int 1.0 mM . $DNA_1 1.0 mM . $DNA_2 1.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name PIPP _Version . loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_one DSS H 1 'methyl protons' ppm 0.00 . direct . . . 1.0 $citation_one DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_one 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Tn916int _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 GLU HA H 4.43 . 1 2 . 3 GLU HB2 H 1.95 . 2 3 . 3 GLU HB3 H 2.11 . 2 4 . 3 GLU HG2 H 2.30 . 2 5 . 3 GLU HG3 H 2.34 . 2 6 . 3 GLU CA C 56.35 . 1 7 . 3 GLU CB C 30.53 . 1 8 . 3 GLU CG C 36.23 . 1 9 . 4 LYS N N 122.21 . 1 10 . 4 LYS H H 8.48 . 1 11 . 4 LYS HA H 4.39 . 1 12 . 4 LYS HB2 H 1.72 . 2 13 . 4 LYS HB3 H 1.81 . 2 14 . 4 LYS HD2 H 1.73 . 2 15 . 4 LYS HE2 H 3.02 . 2 16 . 4 LYS HG2 H 1.50 . 2 17 . 4 LYS CA C 55.99 . 1 18 . 4 LYS CB C 33.43 . 1 19 . 4 LYS CD C 29.08 . 1 20 . 4 LYS CE C 42.17 . 1 21 . 4 LYS CG C 25.17 . 1 22 . 5 ARG N N 124.06 . 1 23 . 5 ARG NE N 107.81 . 1 24 . 5 ARG H H 8.90 . 1 25 . 5 ARG HA H 4.44 . 1 26 . 5 ARG HB2 H 1.81 . 2 27 . 5 ARG HD2 H 3.40 . 2 28 . 5 ARG HD3 H 3.54 . 2 29 . 5 ARG HE H 6.71 . 1 30 . 5 ARG CA C 56.45 . 1 31 . 6 ARG N N 119.46 . 1 32 . 6 ARG H H 8.35 . 1 33 . 6 ARG HA H 5.52 . 1 34 . 6 ARG HB2 H 1.62 . 2 35 . 6 ARG HB3 H 1.58 . 2 36 . 6 ARG HD2 H 3.03 . 2 37 . 6 ARG HG2 H 1.30 . 2 38 . 6 ARG HG3 H 1.50 . 2 39 . 6 ARG CA C 53.54 . 1 40 . 6 ARG CB C 34.93 . 1 41 . 6 ARG CD C 43.40 . 1 42 . 6 ARG CG C 28.43 . 1 43 . 7 ASP N N 120.80 . 1 44 . 7 ASP H H 9.01 . 1 45 . 7 ASP HA H 4.72 . 1 46 . 7 ASP HB2 H 2.82 . 2 47 . 7 ASP HB3 H 3.55 . 2 48 . 7 ASP CA C 52.26 . 1 49 . 7 ASP CB C 41.98 . 1 50 . 8 ASN N N 117.21 . 1 51 . 8 ASN ND2 N 111.31 . 1 52 . 8 ASN H H 9.14 . 1 53 . 8 ASN HA H 4.50 . 1 54 . 8 ASN HB2 H 2.83 . 1 55 . 8 ASN HB3 H 3.23 . 1 56 . 8 ASN HD21 H 7.60 . 2 57 . 8 ASN HD22 H 6.96 . 2 58 . 8 ASN CA C 54.73 . 1 59 . 8 ASN CB C 36.77 . 1 60 . 9 ARG N N 119.41 . 1 61 . 9 ARG H H 8.02 . 1 62 . 9 ARG HA H 4.55 . 1 63 . 9 ARG HB2 H 2.25 . 1 64 . 9 ARG HB3 H 1.79 . 1 65 . 9 ARG HD2 H 3.16 . 2 66 . 9 ARG HD3 H 3.21 . 2 67 . 9 ARG HG2 H 1.74 . 2 68 . 9 ARG HG3 H 1.78 . 2 69 . 9 ARG CA C 55.33 . 1 70 . 9 ARG CB C 31.81 . 1 71 . 9 ARG CD C 44.41 . 1 72 . 9 ARG CG C 26.95 . 1 73 . 10 GLY N N 109.01 . 1 74 . 10 GLY H H 8.11 . 1 75 . 10 GLY HA2 H 4.28 . 2 76 . 10 GLY HA3 H 3.67 . 2 77 . 10 GLY CA C 46.01 . 1 78 . 11 ARG N N 123.44 . 1 79 . 11 ARG NE N 107.58 . 1 80 . 11 ARG H H 9.12 . 1 81 . 11 ARG HA H 4.41 . 1 82 . 11 ARG HB2 H 1.60 . 2 83 . 11 ARG HB3 H 1.87 . 2 84 . 11 ARG HD2 H 3.21 . 2 85 . 11 ARG HE H 8.60 . 1 86 . 11 ARG CA C 56.99 . 1 87 . 11 ARG CB C 29.38 . 1 88 . 12 ILE N N 121.35 . 1 89 . 12 ILE H H 8.39 . 1 90 . 12 ILE HA H 4.14 . 1 91 . 12 ILE HB H 1.73 . 1 92 . 12 ILE HD1 H 0.87 . 1 93 . 12 ILE HG12 H 1.13 . 2 94 . 12 ILE HG13 H 1.68 . 2 95 . 12 ILE HG2 H 0.88 . 1 96 . 12 ILE CA C 61.86 . 1 97 . 12 ILE CB C 38.55 . 1 98 . 12 ILE CD1 C 12.70 . 1 99 . 12 ILE CG1 C 28.68 . 1 100 . 12 ILE CG2 C 17.85 . 1 101 . 13 LEU N N 128.22 . 1 102 . 13 LEU H H 8.28 . 1 103 . 13 LEU HA H 4.51 . 1 104 . 13 LEU HB2 H 1.47 . 2 105 . 13 LEU HB3 H 1.52 . 2 106 . 13 LEU HD2 H 0.81 . 2 107 . 13 LEU HD1 H 0.93 . 2 108 . 13 LEU HG H 1.71 . 1 109 . 13 LEU CA C 53.43 . 1 110 . 13 LEU CB C 43.43 . 1 111 . 13 LEU CD1 C 23.51 . 2 112 . 13 LEU CD2 C 27.17 . 2 113 . 13 LEU CG C 26.87 . 1 114 . 14 LYS N N 123.48 . 1 115 . 14 LYS H H 9.19 . 1 116 . 14 LYS HA H 4.49 . 1 117 . 14 LYS HB2 H 2.05 . 2 118 . 14 LYS HB3 H 1.49 . 2 119 . 14 LYS HD2 H 1.63 . 2 120 . 14 LYS HE2 H 2.88 . 2 121 . 14 LYS HG2 H 1.47 . 2 122 . 14 LYS HG3 H 1.36 . 2 123 . 14 LYS CA C 54.51 . 1 124 . 14 LYS CB C 34.23 . 1 125 . 14 LYS CD C 28.95 . 1 126 . 14 LYS CE C 42.07 . 1 127 . 14 LYS CG C 25.81 . 1 128 . 15 THR N N 116.19 . 1 129 . 15 THR H H 8.03 . 1 130 . 15 THR HA H 4.22 . 1 131 . 15 THR HB H 3.99 . 1 132 . 15 THR HG2 H 1.40 . 1 133 . 15 THR CA C 65.09 . 1 134 . 15 THR CB C 69.32 . 1 135 . 15 THR CG2 C 22.33 . 1 136 . 16 GLY N N 118.37 . 1 137 . 16 GLY H H 10.13 . 1 138 . 16 GLY HA2 H 3.72 . 2 139 . 16 GLY HA3 H 4.44 . 2 140 . 16 GLY CA C 45.83 . 1 141 . 17 GLU N N 120.36 . 1 142 . 17 GLU H H 8.64 . 1 143 . 17 GLU HA H 5.71 . 1 144 . 17 GLU HB2 H 1.77 . 2 145 . 17 GLU HB3 H 2.82 . 2 146 . 17 GLU HG2 H 2.10 . 2 147 . 17 GLU HG3 H 2.17 . 2 148 . 17 GLU CA C 54.74 . 1 149 . 17 GLU CB C 32.98 . 1 150 . 17 GLU CG C 36.61 . 1 151 . 18 SER N N 117.90 . 1 152 . 18 SER H H 10.18 . 1 153 . 18 SER HA H 4.64 . 1 154 . 18 SER HB2 H 3.87 . 2 155 . 18 SER HB3 H 3.91 . 2 156 . 18 SER CA C 58.75 . 1 157 . 18 SER CB C 65.23 . 1 158 . 19 GLN N N 121.47 . 1 159 . 19 GLN NE2 N 110.86 . 1 160 . 19 GLN H H 9.42 . 1 161 . 19 GLN HA H 4.91 . 1 162 . 19 GLN HB2 H 1.44 . 2 163 . 19 GLN HB3 H 2.18 . 2 164 . 19 GLN HE21 H 6.79 . 2 165 . 19 GLN HE22 H 7.08 . 2 166 . 19 GLN HG2 H 1.46 . 2 167 . 19 GLN HG3 H 2.33 . 2 168 . 19 GLN CA C 54.88 . 1 169 . 19 GLN CB C 31.30 . 1 170 . 19 GLN CG C 33.37 . 1 171 . 20 ARG N N 127.86 . 1 172 . 20 ARG NE N 107.36 . 1 173 . 20 ARG H H 9.19 . 1 174 . 20 ARG HA H 4.48 . 1 175 . 20 ARG HB2 H 2.03 . 2 176 . 20 ARG HD2 H 3.05 . 2 177 . 20 ARG HD3 H 3.53 . 2 178 . 20 ARG HE H 7.93 . 1 179 . 20 ARG CA C 55.24 . 1 180 . 20 ARG CB C 31.62 . 1 181 . 20 ARG CD C 43.39 . 1 182 . 21 LYS N N 123.22 . 1 183 . 21 LYS H H 9.43 . 1 184 . 21 LYS HA H 4.01 . 1 185 . 21 LYS HB2 H 1.85 . 2 186 . 21 LYS HD2 H 1.79 . 2 187 . 21 LYS HE2 H 3.05 . 2 188 . 21 LYS HG2 H 1.54 . 2 189 . 21 LYS HG3 H 1.73 . 2 190 . 21 LYS CA C 59.44 . 1 191 . 21 LYS CB C 32.27 . 1 192 . 21 LYS CD C 29.33 . 1 193 . 21 LYS CE C 41.86 . 1 194 . 21 LYS CG C 25.42 . 1 195 . 22 ASP N N 114.82 . 1 196 . 22 ASP H H 7.92 . 1 197 . 22 ASP HA H 4.48 . 1 198 . 22 ASP HB2 H 2.63 . 2 199 . 22 ASP HB3 H 3.17 . 2 200 . 22 ASP CA C 53.81 . 1 201 . 22 ASP CB C 39.33 . 1 202 . 23 GLY N N 107.86 . 1 203 . 23 GLY H H 8.06 . 1 204 . 23 GLY HA2 H 3.44 . 2 205 . 23 GLY HA3 H 4.62 . 2 206 . 23 GLY CA C 44.42 . 1 207 . 24 ARG N N 125.41 . 1 208 . 24 ARG NE N 108.52 . 1 209 . 24 ARG H H 7.28 . 1 210 . 24 ARG HA H 3.50 . 1 211 . 24 ARG HB2 H 0.42 . 2 212 . 24 ARG HB3 H 0.62 . 2 213 . 24 ARG HD2 H 2.90 . 2 214 . 24 ARG HD3 H 2.60 . 2 215 . 24 ARG HE H 7.50 . 1 216 . 24 ARG HG2 H 0.57 . 2 217 . 24 ARG HG3 H 1.41 . 2 218 . 24 ARG CA C 56.23 . 1 219 . 24 ARG CB C 30.33 . 1 220 . 24 ARG CD C 42.91 . 1 221 . 24 ARG CG C 25.26 . 1 222 . 25 TYR N N 120.73 . 1 223 . 25 TYR H H 8.61 . 1 224 . 25 TYR HA H 5.10 . 1 225 . 25 TYR HB2 H 3.14 . 2 226 . 25 TYR HD1 H 7.01 . 3 227 . 25 TYR HE1 H 6.88 . 3 228 . 25 TYR HH H 11.03 . 1 229 . 25 TYR CA C 58.93 . 1 230 . 25 TYR CB C 41.43 . 1 231 . 25 TYR CD1 C 133.10 . 3 232 . 25 TYR CE1 C 118.43 . 3 233 . 26 LEU N N 122.29 . 1 234 . 26 LEU H H 9.12 . 1 235 . 26 LEU HA H 5.26 . 1 236 . 26 LEU HB2 H 1.70 . 2 237 . 26 LEU HB3 H 1.11 . 2 238 . 26 LEU HD1 H 0.56 . 2 239 . 26 LEU HD2 H 0.88 . 2 240 . 26 LEU HG H 1.43 . 1 241 . 26 LEU CA C 53.09 . 1 242 . 26 LEU CB C 46.33 . 1 243 . 26 LEU CD1 C 24.59 . 2 244 . 26 LEU CD2 C 28.20 . 2 245 . 26 LEU CG C 27.33 . 1 246 . 27 TYR N N 125.44 . 1 247 . 27 TYR H H 9.66 . 1 248 . 27 TYR HA H 5.56 . 1 249 . 27 TYR HB2 H 2.73 . 2 250 . 27 TYR HD1 H 6.72 . 3 251 . 27 TYR HE1 H 6.61 . 3 252 . 27 TYR CA C 55.83 . 1 253 . 27 TYR CB C 41.73 . 1 254 . 27 TYR CD1 C 133.01 . 3 255 . 27 TYR CE1 C 118.23 . 3 256 . 28 LYS N N 128.89 . 1 257 . 28 LYS H H 7.97 . 1 258 . 28 LYS HA H 5.15 . 1 259 . 28 LYS HB2 H 1.40 . 2 260 . 28 LYS HD2 H 1.21 . 2 261 . 28 LYS HD3 H 1.39 . 2 262 . 28 LYS HE2 H 2.64 . 2 263 . 28 LYS HE3 H 2.70 . 2 264 . 28 LYS HG2 H 0.37 . 2 265 . 28 LYS CA C 53.03 . 1 266 . 28 LYS CB C 35.34 . 1 267 . 28 LYS CD C 31.11 . 1 268 . 28 LYS CE C 41.58 . 1 269 . 28 LYS CG C 24.28 . 1 270 . 29 TYR N N 124.32 . 1 271 . 29 TYR H H 8.14 . 1 272 . 29 TYR HA H 4.72 . 1 273 . 29 TYR HB2 H 2.47 . 2 274 . 29 TYR HB3 H 2.87 . 2 275 . 29 TYR HD1 H 6.71 . 3 276 . 29 TYR HE1 H 6.63 . 3 277 . 29 TYR CA C 54.81 . 1 278 . 29 TYR CB C 40.16 . 1 279 . 29 TYR CD1 C 133.98 . 3 280 . 29 TYR CE1 C 117.63 . 3 281 . 30 ILE N N 120.77 . 1 282 . 30 ILE H H 8.61 . 1 283 . 30 ILE HA H 4.25 . 1 284 . 30 ILE HB H 1.91 . 1 285 . 30 ILE HD1 H 0.66 . 1 286 . 30 ILE HG2 H 1.39 . 1 287 . 30 ILE HG12 H 1.32 . 2 288 . 30 ILE HG13 H 0.88 . 2 289 . 30 ILE CA C 58.62 . 1 290 . 30 ILE CB C 36.89 . 1 291 . 30 ILE CD1 C 10.57 . 1 292 . 30 ILE CG1 C 27.13 . 1 293 . 30 ILE CG2 C 17.53 . 1 294 . 31 ASP N N 128.46 . 1 295 . 31 ASP H H 8.65 . 1 296 . 31 ASP HA H 4.71 . 1 297 . 31 ASP HB2 H 2.67 . 2 298 . 31 ASP HB3 H 3.61 . 2 299 . 31 ASP CA C 53.23 . 1 300 . 31 ASP CB C 41.70 . 1 301 . 32 SER N N 112.84 . 1 302 . 32 SER H H 8.32 . 1 303 . 32 SER HA H 4.11 . 1 304 . 32 SER HB2 H 3.56 . 2 305 . 32 SER HB3 H 3.69 . 2 306 . 32 SER CA C 61.03 . 1 307 . 32 SER CB C 62.71 . 1 308 . 33 PHE N N 121.06 . 1 309 . 33 PHE H H 8.42 . 1 310 . 33 PHE HA H 4.63 . 1 311 . 33 PHE HB2 H 3.46 . 1 312 . 33 PHE HB3 H 3.16 . 1 313 . 33 PHE HD1 H 7.28 . 3 314 . 33 PHE CA C 57.48 . 1 315 . 33 PHE CB C 38.87 . 1 316 . 33 PHE CD1 C 132.23 . 3 317 . 34 GLY N N 108.75 . 1 318 . 34 GLY H H 8.20 . 1 319 . 34 GLY HA2 H 3.55 . 2 320 . 34 GLY HA3 H 4.26 . 2 321 . 34 GLY CA C 45.34 . 1 322 . 35 GLU N N 123.38 . 1 323 . 35 GLU H H 8.62 . 1 324 . 35 GLU HA H 4.87 . 1 325 . 35 GLU HB2 H 2.03 . 2 326 . 35 GLU HB3 H 2.10 . 2 327 . 35 GLU HG2 H 2.16 . 2 328 . 35 GLU HG3 H 2.38 . 2 329 . 35 GLU CA C 53.27 . 1 330 . 35 GLU CB C 30.03 . 1 331 . 35 GLU CG C 35.33 . 1 332 . 36 PRO HA H 4.68 . 1 333 . 36 PRO HB2 H 1.85 . 2 334 . 36 PRO HB3 H 1.68 . 2 335 . 36 PRO HD2 H 3.88 . 2 336 . 36 PRO HG2 H 2.08 . 2 337 . 36 PRO HG3 H 2.24 . 2 338 . 36 PRO CA C 62.27 . 1 339 . 36 PRO CB C 31.93 . 1 340 . 36 PRO CD C 50.63 . 1 341 . 36 PRO CG C 27.38 . 1 342 . 37 GLN N N 121.24 . 1 343 . 37 GLN NE2 N 113.36 . 1 344 . 37 GLN H H 8.62 . 1 345 . 37 GLN HA H 4.59 . 1 346 . 37 GLN HB2 H 2.11 . 2 347 . 37 GLN HE21 H 7.07 . 2 348 . 37 GLN HE22 H 6.90 . 2 349 . 37 GLN HG2 H 0.55 . 2 350 . 37 GLN HG3 H 1.80 . 2 351 . 37 GLN CA C 53.28 . 1 352 . 37 GLN CB C 32.73 . 1 353 . 37 GLN CG C 30.93 . 1 354 . 38 PHE N N 118.81 . 1 355 . 38 PHE H H 8.73 . 1 356 . 38 PHE HA H 4.79 . 1 357 . 38 PHE HB2 H 2.43 . 2 358 . 38 PHE HB3 H 2.98 . 2 359 . 38 PHE HD1 H 7.28 . 3 360 . 38 PHE HE1 H 7.11 . 3 361 . 38 PHE CA C 57.05 . 1 362 . 38 PHE CB C 40.28 . 1 363 . 38 PHE CD1 C 132.40 . 3 364 . 38 PHE CE1 C 131.09 . 3 365 . 39 VAL N N 125.25 . 1 366 . 39 VAL H H 9.00 . 1 367 . 39 VAL HA H 4.33 . 1 368 . 39 VAL HB H 2.35 . 1 369 . 39 VAL HG1 H 1.21 . 2 370 . 39 VAL HG2 H 1.12 . 2 371 . 39 VAL CA C 61.65 . 1 372 . 39 VAL CB C 34.93 . 1 373 . 39 VAL CG1 C 22.53 . 2 374 . 39 VAL CG2 C 21.40 . 2 375 . 40 TYR N N 122.41 . 1 376 . 40 TYR H H 9.27 . 1 377 . 40 TYR HA H 5.87 . 1 378 . 40 TYR HB2 H 2.79 . 2 379 . 40 TYR HB3 H 3.16 . 2 380 . 40 TYR HD1 H 7.07 . 3 381 . 40 TYR HE1 H 6.59 . 3 382 . 40 TYR HH H 10.80 . 1 383 . 40 TYR CA C 56.45 . 1 384 . 40 TYR CB C 42.63 . 1 385 . 40 TYR CD1 C 133.38 . 3 386 . 40 TYR CE1 C 117.65 . 3 387 . 41 SER N N 109.90 . 1 388 . 41 SER H H 8.53 . 1 389 . 41 SER HA H 4.63 . 1 390 . 41 SER HB2 H 4.18 . 2 391 . 41 SER HB3 H 3.77 . 2 392 . 41 SER HG H 5.72 . 1 393 . 41 SER CA C 59.23 . 1 394 . 41 SER CB C 64.23 . 1 395 . 42 TRP N N 125.09 . 1 396 . 42 TRP NE1 N 107.96 . 1 397 . 42 TRP H H 8.70 . 1 398 . 42 TRP HA H 4.81 . 1 399 . 42 TRP HB2 H 3.62 . 2 400 . 42 TRP HB3 H 3.14 . 2 401 . 42 TRP HD1 H 7.61 . 1 402 . 42 TRP HE1 H 11.38 . 1 403 . 42 TRP HE3 H 7.82 . 1 404 . 42 TRP HH2 H 7.15 . 1 405 . 42 TRP HZ2 H 7.43 . 1 406 . 42 TRP HZ3 H 6.98 . 1 407 . 42 TRP CA C 60.61 . 1 408 . 42 TRP CB C 33.03 . 1 409 . 42 TRP CD1 C 126.30 . 1 410 . 42 TRP CE3 C 119.84 . 1 411 . 42 TRP CH2 C 125.06 . 1 412 . 42 TRP CZ2 C 114.28 . 1 413 . 42 TRP CZ3 C 122.71 . 1 414 . 43 LYS N N 117.93 . 1 415 . 43 LYS H H 8.63 . 1 416 . 43 LYS HA H 4.70 . 1 417 . 43 LYS HB2 H 2.08 . 2 418 . 43 LYS HB3 H 1.30 . 2 419 . 43 LYS HD2 H 1.57 . 2 420 . 43 LYS HD3 H 1.79 . 2 421 . 43 LYS HE2 H 2.99 . 2 422 . 43 LYS HE3 H 3.12 . 2 423 . 43 LYS HG2 H 1.11 . 2 424 . 43 LYS CA C 54.97 . 1 425 . 44 LEU N N 105.49 . 1 426 . 44 LEU H H 9.70 . 1 427 . 44 LEU HA H 3.90 . 1 428 . 44 LEU HB2 H -0.06 . 2 429 . 44 LEU HB3 H 1.58 . 2 430 . 44 LEU HD1 H 0.57 . 2 431 . 44 LEU HD2 H 0.49 . 2 432 . 44 LEU HG H 1.12 . 1 433 . 44 LEU CA C 57.31 . 1 434 . 44 LEU CB C 42.93 . 1 435 . 44 LEU CD1 C 24.64 . 2 436 . 44 LEU CD2 C 21.85 . 2 437 . 44 LEU CG C 26.94 . 1 438 . 45 VAL N N 106.46 . 1 439 . 45 VAL H H 7.15 . 1 440 . 45 VAL HA H 4.74 . 1 441 . 45 VAL HB H 2.34 . 1 442 . 45 VAL HG1 H 0.85 . 2 443 . 45 VAL HG2 H 0.75 . 2 444 . 45 VAL CA C 58.41 . 1 445 . 45 VAL CB C 34.99 . 1 446 . 45 VAL CG1 C 22.70 . 2 447 . 45 VAL CG2 C 18.87 . 2 448 . 46 ALA N N 122.74 . 1 449 . 46 ALA H H 8.62 . 1 450 . 46 ALA HA H 3.97 . 1 451 . 46 ALA HB H 1.45 . 1 452 . 46 ALA CA C 55.92 . 1 453 . 46 ALA CB C 19.43 . 1 454 . 47 THR N N 125.63 . 1 455 . 47 THR H H 7.08 . 1 456 . 47 THR HA H 4.20 . 1 457 . 47 THR HB H 4.53 . 1 458 . 47 THR HG2 H 1.23 . 1 459 . 47 THR CA C 61.63 . 1 460 . 47 THR CB C 68.83 . 1 461 . 47 THR CG2 C 21.88 . 1 462 . 48 ASP N N 123.69 . 1 463 . 48 ASP H H 7.59 . 1 464 . 48 ASP HA H 4.68 . 1 465 . 48 ASP HB2 H 3.30 . 1 466 . 48 ASP HB3 H 2.88 . 1 467 . 48 ASP CB C 41.74 . 1 468 . 49 ARG N N 118.10 . 1 469 . 49 ARG H H 8.63 . 1 470 . 49 ARG HA H 4.73 . 1 471 . 49 ARG HB2 H 1.81 . 2 472 . 49 ARG HB3 H 1.67 . 2 473 . 49 ARG HD2 H 3.21 . 2 474 . 49 ARG HG2 H 1.68 . 2 475 . 49 ARG CA C 54.20 . 1 476 . 49 ARG CB C 32.28 . 1 477 . 49 ARG CD C 43.23 . 1 478 . 49 ARG CG C 27.22 . 1 479 . 50 VAL N N 120.92 . 1 480 . 50 VAL H H 8.69 . 1 481 . 50 VAL HA H 4.26 . 1 482 . 50 VAL HB H 1.93 . 1 483 . 50 VAL HG1 H 0.84 . 2 484 . 50 VAL HG2 H 1.13 . 2 485 . 50 VAL CA C 60.40 . 1 486 . 50 VAL CB C 31.11 . 1 487 . 50 VAL CG1 C 19.79 . 2 488 . 50 VAL CG2 C 22.53 . 2 489 . 51 PRO HA H 4.20 . 1 490 . 51 PRO HB2 H 1.17 . 2 491 . 51 PRO HB3 H 2.04 . 2 492 . 51 PRO HD2 H 3.58 . 2 493 . 51 PRO HD3 H 2.27 . 2 494 . 51 PRO HG2 H 0.55 . 2 495 . 51 PRO HG3 H 1.42 . 2 496 . 51 PRO CA C 62.41 . 1 497 . 51 PRO CB C 31.57 . 1 498 . 51 PRO CD C 50.31 . 1 499 . 51 PRO CG C 27.23 . 1 500 . 52 ALA N N 122.83 . 1 501 . 52 ALA H H 8.11 . 1 502 . 52 ALA HA H 4.02 . 1 503 . 52 ALA HB H 1.28 . 1 504 . 52 ALA CA C 53.53 . 1 505 . 52 ALA CB C 18.11 . 1 506 . 53 GLY N N 111.06 . 1 507 . 53 GLY H H 8.61 . 1 508 . 53 GLY HA2 H 3.63 . 2 509 . 53 GLY HA3 H 4.20 . 2 510 . 53 GLY CA C 45.18 . 1 511 . 54 LYS N N 117.90 . 1 512 . 54 LYS H H 7.43 . 1 513 . 54 LYS HA H 4.52 . 1 514 . 54 LYS HB2 H 2.10 . 1 515 . 54 LYS HB3 H 1.35 . 1 516 . 54 LYS HD2 H 1.87 . 2 517 . 54 LYS HD3 H 1.21 . 2 518 . 54 LYS HE2 H 2.87 . 2 519 . 54 LYS HE3 H 2.58 . 2 520 . 54 LYS HG2 H 0.21 . 2 521 . 54 LYS HG3 H 0.78 . 2 522 . 54 LYS CA C 52.93 . 1 523 . 54 LYS CB C 29.98 . 1 524 . 54 LYS CD C 26.28 . 1 525 . 54 LYS CE C 42.78 . 1 526 . 54 LYS CG C 25.83 . 1 527 . 55 ARG N N 120.36 . 1 528 . 55 ARG NE N 110.90 . 1 529 . 55 ARG H H 8.86 . 1 530 . 55 ARG HA H 4.36 . 1 531 . 55 ARG HB2 H 1.94 . 2 532 . 55 ARG HD2 H 3.40 . 2 533 . 55 ARG HD3 H 3.23 . 2 534 . 55 ARG HE H 7.90 . 1 535 . 55 ARG HG2 H 1.84 . 2 536 . 55 ARG HG3 H 1.76 . 2 537 . 55 ARG CA C 56.50 . 1 538 . 55 ARG CB C 30.63 . 1 539 . 55 ARG CD C 44.37 . 1 540 . 55 ARG CG C 28.33 . 1 541 . 56 ASP N N 123.22 . 1 542 . 56 ASP H H 8.65 . 1 543 . 56 ASP HA H 4.57 . 1 544 . 56 ASP HB2 H 2.62 . 2 545 . 56 ASP CA C 55.53 . 1 546 . 56 ASP CB C 41.53 . 1 547 . 57 ALA N N 124.60 . 1 548 . 57 ALA H H 7.75 . 1 549 . 57 ALA HA H 4.70 . 1 550 . 57 ALA HB H 1.57 . 1 551 . 57 ALA CA C 51.47 . 1 552 . 57 ALA CB C 23.68 . 1 553 . 58 ILE N N 117.02 . 1 554 . 58 ILE H H 8.14 . 1 555 . 58 ILE HA H 4.39 . 1 556 . 58 ILE HB H 1.80 . 1 557 . 58 ILE HD1 H 0.83 . 1 558 . 58 ILE HG12 H 1.23 . 2 559 . 58 ILE HG13 H 1.47 . 2 560 . 58 ILE HG2 H 1.05 . 1 561 . 58 ILE CA C 61.60 . 1 562 . 58 ILE CB C 38.67 . 1 563 . 58 ILE CD1 C 13.33 . 1 564 . 58 ILE CG1 C 26.74 . 1 565 . 58 ILE CG2 C 17.99 . 1 566 . 59 SER N N 118.34 . 1 567 . 59 SER H H 8.20 . 1 568 . 59 SER HA H 4.36 . 1 569 . 59 SER HB2 H 3.33 . 2 570 . 59 SER HB3 H 3.42 . 2 571 . 59 SER CA C 58.76 . 1 572 . 59 SER CB C 66.04 . 1 573 . 60 LEU N N 122.01 . 1 574 . 60 LEU H H 9.24 . 1 575 . 60 LEU HA H 3.73 . 1 576 . 60 LEU HB2 H 1.95 . 2 577 . 60 LEU HB3 H 1.69 . 2 578 . 60 LEU HD1 H 0.88 . 2 579 . 60 LEU HD2 H 0.97 . 2 580 . 60 LEU HG H 1.54 . 1 581 . 60 LEU CA C 58.81 . 1 582 . 60 LEU CB C 44.09 . 1 583 . 60 LEU CD1 C 23.83 . 2 584 . 60 LEU CD2 C 25.77 . 2 585 . 60 LEU CG C 26.42 . 1 586 . 61 ARG N N 112.83 . 1 587 . 61 ARG NE N 111.71 . 1 588 . 61 ARG H H 8.18 . 1 589 . 61 ARG HA H 3.90 . 1 590 . 61 ARG HB2 H 1.75 . 2 591 . 61 ARG HB3 H 1.84 . 2 592 . 61 ARG HD2 H 2.94 . 2 593 . 61 ARG HE H 10.08 . 1 594 . 61 ARG HG2 H 1.47 . 2 595 . 61 ARG HG3 H 1.82 . 2 596 . 61 ARG CA C 60.95 . 1 597 . 61 ARG CB C 28.60 . 1 598 . 61 ARG CD C 43.20 . 1 599 . 61 ARG CG C 30.53 . 1 600 . 62 GLU N N 121.16 . 1 601 . 62 GLU H H 7.54 . 1 602 . 62 GLU HA H 4.04 . 1 603 . 62 GLU HB2 H 2.05 . 2 604 . 62 GLU HB3 H 2.21 . 2 605 . 62 GLU HG2 H 2.11 . 2 606 . 62 GLU HG3 H 2.19 . 2 607 . 62 GLU CA C 59.61 . 1 608 . 62 GLU CB C 30.78 . 1 609 . 62 GLU CG C 38.47 . 1 610 . 63 LYS N N 121.62 . 1 611 . 63 LYS H H 8.31 . 1 612 . 63 LYS HA H 3.97 . 1 613 . 63 LYS HB2 H 1.73 . 2 614 . 63 LYS HB3 H 2.08 . 2 615 . 63 LYS HD2 H 1.68 . 2 616 . 63 LYS HD3 H 1.49 . 2 617 . 63 LYS HE2 H 3.04 . 2 618 . 63 LYS HE3 H 3.16 . 2 619 . 63 LYS HG2 H 1.70 . 2 620 . 63 LYS HG3 H 1.44 . 2 621 . 63 LYS CA C 60.55 . 1 622 . 63 LYS CB C 32.93 . 1 623 . 63 LYS CD C 31.27 . 1 624 . 63 LYS CE C 42.27 . 1 625 . 63 LYS CG C 26.58 . 1 626 . 64 ILE N N 119.65 . 1 627 . 64 ILE H H 8.51 . 1 628 . 64 ILE HA H 3.16 . 1 629 . 64 ILE HB H 1.35 . 1 630 . 64 ILE HD1 H 0.38 . 1 631 . 64 ILE HG12 H -0.53 . 2 632 . 64 ILE HG13 H 1.15 . 2 633 . 64 ILE HG2 H 0.38 . 1 634 . 64 ILE CA C 65.05 . 1 635 . 64 ILE CB C 38.38 . 1 636 . 64 ILE CD1 C 16.33 . 1 637 . 64 ILE CG1 C 28.23 . 1 638 . 64 ILE CG2 C 17.08 . 1 639 . 65 ALA N N 121.14 . 1 640 . 65 ALA H H 7.27 . 1 641 . 65 ALA HA H 4.03 . 1 642 . 65 ALA HB H 1.43 . 1 643 . 65 ALA CA C 54.87 . 1 644 . 65 ALA CB C 17.72 . 1 645 . 66 GLU N N 116.76 . 1 646 . 66 GLU H H 7.48 . 1 647 . 66 GLU HA H 4.08 . 1 648 . 66 GLU HB2 H 2.09 . 2 649 . 66 GLU HB3 H 2.11 . 2 650 . 66 GLU HG2 H 2.27 . 2 651 . 66 GLU HG3 H 2.38 . 2 652 . 66 GLU CA C 58.27 . 1 653 . 66 GLU CB C 29.70 . 1 654 . 66 GLU CG C 36.08 . 1 655 . 67 LEU N N 119.80 . 1 656 . 67 LEU H H 7.67 . 1 657 . 67 LEU HA H 4.15 . 1 658 . 67 LEU HB2 H 1.37 . 1 659 . 67 LEU HB3 H 1.76 . 1 660 . 67 LEU HD1 H 0.70 . 2 661 . 67 LEU HD2 H 0.83 . 2 662 . 67 LEU HG H 1.79 . 1 663 . 67 LEU CA C 56.50 . 1 664 . 67 LEU CB C 42.47 . 1 665 . 67 LEU CD1 C 25.77 . 2 666 . 67 LEU CD2 C 23.35 . 2 667 . 67 LEU CG C 26.58 . 1 668 . 68 GLN N N 116.78 . 1 669 . 68 GLN NE2 N 111.53 . 1 670 . 68 GLN H H 7.80 . 1 671 . 68 GLN HA H 4.16 . 1 672 . 68 GLN HB2 H 2.11 . 2 673 . 68 GLN HB3 H 1.95 . 2 674 . 68 GLN HE21 H 6.73 . 2 675 . 68 GLN HE22 H 7.17 . 2 676 . 68 GLN HG2 H 2.29 . 2 677 . 68 GLN HG3 H 2.39 . 2 678 . 68 GLN CA C 56.30 . 1 679 . 68 GLN CB C 28.35 . 1 680 . 68 GLN CG C 33.84 . 1 681 . 69 LYS N N 120.16 . 1 682 . 69 LYS H H 7.57 . 1 683 . 69 LYS HA H 4.17 . 1 684 . 69 LYS HB2 H 1.84 . 2 685 . 69 LYS HD2 H 1.67 . 2 686 . 69 LYS HG2 H 1.42 . 2 687 . 69 LYS HG3 H 1.46 . 2 688 . 69 LYS CA C 57.33 . 1 689 . 69 LYS CB C 32.78 . 1 690 . 69 LYS CD C 29.11 . 1 691 . 69 LYS CE C 42.40 . 1 692 . 69 LYS CG C 24.63 . 1 693 . 70 ASP N N 120.34 . 1 694 . 70 ASP H H 8.20 . 1 695 . 70 ASP HA H 4.65 . 1 696 . 70 ASP HB2 H 2.76 . 2 697 . 70 ASP HB3 H 2.58 . 2 698 . 70 ASP CB C 41.40 . 1 699 . 71 ILE N N 120.35 . 1 700 . 71 ILE H H 7.81 . 1 701 . 71 ILE HA H 4.12 . 1 702 . 71 ILE HB H 1.81 . 1 703 . 71 ILE HD1 H 0.78 . 1 704 . 71 ILE HG12 H 1.10 . 2 705 . 71 ILE HG13 H 1.34 . 2 706 . 71 ILE HG2 H 0.82 . 1 707 . 71 ILE CA C 61.30 . 1 708 . 71 ILE CB C 38.64 . 1 709 . 71 ILE CD1 C 13.00 . 1 710 . 71 ILE CG1 C 27.07 . 1 711 . 71 ILE CG2 C 17.43 . 1 712 . 72 HIS N N 122.82 . 1 713 . 72 HIS H H 8.45 . 1 714 . 72 HIS HD2 H 7.23 . 1 715 . 72 HIS HE1 H 8.52 . 1 716 . 72 HIS CD2 C 120.13 . 1 717 . 72 HIS CE1 C 136.33 . 1 718 . 73 ASP N N 121.47 . 1 719 . 73 ASP H H 8.32 . 1 720 . 74 GLY N N 115.84 . 1 721 . 74 GLY H H 7.90 . 1 722 . 74 GLY HA2 H 3.73 . 2 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'DNA 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 . 1 DG H8 H 7.79 . 1 2 . 1 DG H1' H 5.50 . 1 3 . 1 DG H2' H 2.39 . 1 4 . 1 DG H2'' H 2.63 . 1 5 . 1 DG H3' H 4.73 . 1 6 . 1 DG H4' H 4.13 . 1 7 . 2 DA H2 H 7.81 . 1 8 . 2 DA H8 H 8.10 . 1 9 . 2 DA H1' H 6.17 . 1 10 . 2 DA H2' H 2.53 . 1 11 . 2 DA H2'' H 2.93 . 1 12 . 2 DA H3' H 5.00 . 1 13 . 2 DA H4' H 4.38 . 1 14 . 3 DG H1 H 13.00 . 1 15 . 3 DG H8 H 7.72 . 1 16 . 3 DG H1' H 5.76 . 1 17 . 3 DG H2' H 2.29 . 1 18 . 3 DG H2'' H 2.62 . 1 19 . 3 DG H3' H 4.86 . 1 20 . 3 DG H4' H 4.32 . 1 21 . 4 DT H3 H 13.54 . 1 22 . 4 DT H6 H 6.75 . 1 23 . 4 DT H71 H 1.32 . 1 24 . 4 DT H72 H 1.32 . 1 25 . 4 DT H73 H 1.32 . 1 26 . 4 DT H1' H 5.58 . 1 27 . 4 DT H2' H 2.00 . 1 28 . 4 DT H2'' H 2.50 . 1 29 . 4 DT H3' H 4.79 . 1 30 . 4 DT H4' H 4.10 . 1 31 . 5 DA H2 H 7.01 . 1 32 . 5 DA H8 H 8.02 . 1 33 . 5 DA H1' H 6.10 . 1 34 . 5 DA H2' H 2.38 . 1 35 . 5 DA H2'' H 2.85 . 1 36 . 5 DA H3' H 4.90 . 1 37 . 5 DA H4' H 4.37 . 1 38 . 6 DG H1 H 12.55 . 1 39 . 6 DG H8 H 7.42 . 1 40 . 6 DG H1' H 5.73 . 1 41 . 6 DG H2' H 2.13 . 1 42 . 6 DG H2'' H 2.59 . 1 43 . 6 DG H3' H 4.80 . 1 44 . 6 DG H4' H 4.25 . 1 45 . 7 DT H3 H 13.12 . 1 46 . 7 DT H6 H 6.99 . 1 47 . 7 DT H71 H 1.06 . 1 48 . 7 DT H72 H 1.06 . 1 49 . 7 DT H73 H 1.06 . 1 50 . 7 DT H1' H 5.32 . 1 51 . 7 DT H2' H 1.80 . 1 52 . 7 DT H2'' H 2.11 . 1 53 . 7 DT H3' H 4.75 . 1 54 . 7 DT H4' H 4.02 . 1 55 . 8 DA H2 H 6.68 . 1 56 . 8 DA H8 H 8.20 . 1 57 . 8 DA H1' H 5.35 . 1 58 . 8 DA H2' H 2.65 . 1 59 . 8 DA H2'' H 2.72 . 1 60 . 8 DA H3' H 4.96 . 1 61 . 8 DA H4' H 4.27 . 1 62 . 9 DA H2 H 7.00 . 1 63 . 9 DA H8 H 8.15 . 1 64 . 9 DA H1' H 5.98 . 1 65 . 9 DA H3' H 5.09 . 1 66 . 9 DA H4' H 4.47 . 1 67 . 10 DA H2 H 7.46 . 1 68 . 10 DA H8 H 8.17 . 1 69 . 10 DA H1' H 6.09 . 1 70 . 10 DA H2' H 2.55 . 1 71 . 10 DA H2'' H 2.92 . 1 72 . 10 DA H3' H 5.01 . 1 73 . 10 DA H4' H 4.48 . 1 74 . 11 DT H3 H 13.58 . 1 75 . 11 DT H6 H 7.05 . 1 76 . 11 DT H71 H 1.27 . 1 77 . 11 DT H72 H 1.27 . 1 78 . 11 DT H73 H 1.27 . 1 79 . 11 DT H1' H 5.79 . 1 80 . 11 DT H2' H 1.95 . 1 81 . 11 DT H2'' H 2.50 . 1 82 . 11 DT H3' H 4.80 . 1 83 . 11 DT H4' H 4.20 . 1 84 . 12 DT H3 H 13.79 . 1 85 . 12 DT H6 H 7.38 . 1 86 . 12 DT H71 H 1.55 . 1 87 . 12 DT H72 H 1.55 . 1 88 . 12 DT H73 H 1.55 . 1 89 . 12 DT H1' H 6.12 . 1 90 . 12 DT H3' H 4.88 . 1 91 . 12 DT H4' H 4.12 . 1 92 . 13 DC H5 H 5.76 . 1 93 . 13 DC H6 H 7.59 . 1 94 . 13 DC H1' H 6.24 . 1 95 . 13 DC H3' H 4.56 . 1 96 . 13 DC H4' H 3.99 . 1 stop_ save_ save_assigned_chemical_shifts_three _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'DNA 2' _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 DG H8 H 7.80 . 1 2 . 1 DG H1' H 5.50 . 1 3 . 1 DG H2' H 2.40 . 1 4 . 1 DG H2'' H 2.64 . 1 5 . 1 DG H3' H 4.77 . 1 6 . 1 DG H4' H 4.12 . 1 7 . 2 DA H2 H 7.42 . 1 8 . 2 DA H8 H 8.13 . 1 9 . 2 DA H1' H 5.89 . 1 10 . 2 DA H3' H 5.04 . 1 11 . 2 DA H4' H 4.39 . 1 12 . 3 DA H2 H 7.61 . 1 13 . 3 DA H8 H 8.12 . 1 14 . 3 DA H1' H 6.20 . 1 15 . 3 DA H2' H 2.59 . 1 16 . 3 DA H2'' H 2.96 . 1 17 . 3 DA H3' H 5.02 . 1 18 . 3 DA H4' H 4.48 . 1 19 . 4 DT H3 H 13.96 . 1 20 . 4 DT H6 H 7.18 . 1 21 . 4 DT H71 H 1.16 . 1 22 . 4 DT H72 H 1.16 . 1 23 . 4 DT H73 H 1.16 . 1 24 . 4 DT H1' H 5.91 . 1 25 . 4 DT H2' H 2.16 . 1 26 . 4 DT H2'' H 2.52 . 1 27 . 4 DT H3' H 4.93 . 1 28 . 4 DT H4' H 4.28 . 1 29 . 5 DT H3 H 13.94 . 1 30 . 5 DT H6 H 6.71 . 1 31 . 5 DT H71 H 1.38 . 1 32 . 5 DT H72 H 1.38 . 1 33 . 5 DT H73 H 1.38 . 1 34 . 5 DT H1' H 6.15 . 1 35 . 5 DT H3' H 4.89 . 1 36 . 5 DT H4' H 4.22 . 1 37 . 6 DT H3 H 13.55 . 1 38 . 6 DT H6 H 6.57 . 1 39 . 6 DT H71 H 0.42 . 1 40 . 6 DT H72 H 0.42 . 1 41 . 6 DT H73 H 0.42 . 1 42 . 6 DT H1' H 5.90 . 1 43 . 6 DT H2' H 1.92 . 1 44 . 6 DT H2'' H 2.68 . 1 45 . 6 DT H3' H 5.10 . 1 46 . 6 DT H4' H 4.21 . 1 47 . 7 DA H2 H 7.27 . 1 48 . 7 DA H8 H 8.97 . 1 49 . 7 DA H1' H 6.11 . 1 50 . 7 DA H2' H 2.80 . 1 51 . 7 DA H2'' H 2.96 . 1 52 . 7 DA H3' H 5.15 . 1 53 . 7 DA H4' H 4.52 . 1 54 . 8 DC H5 H 3.42 . 1 55 . 8 DC H6 H 6.39 . 1 56 . 8 DC H1' H 5.54 . 1 57 . 8 DC H2' H 1.87 . 1 58 . 8 DC H2'' H 2.38 . 1 59 . 8 DC H4' H 4.23 . 1 60 . 9 DT H3 H 12.88 . 1 61 . 9 DT H6 H 7.25 . 1 62 . 9 DT H71 H 1.50 . 1 63 . 9 DT H72 H 1.50 . 1 64 . 9 DT H73 H 1.50 . 1 65 . 9 DT H1' H 5.89 . 1 66 . 9 DT H2' H 2.18 . 1 67 . 9 DT H2'' H 2.68 . 1 68 . 9 DT H3' H 4.81 . 1 69 . 9 DT H4' H 4.11 . 1 70 . 10 DA H2 H 6.89 . 1 71 . 10 DA H8 H 8.11 . 1 72 . 10 DA H1' H 5.60 . 1 73 . 10 DA H3' H 4.92 . 1 74 . 10 DA H4' H 4.28 . 1 75 . 11 DC H5 H 5.06 . 1 76 . 11 DC H6 H 7.38 . 1 77 . 11 DC H1' H 5.81 . 1 78 . 11 DC H2' H 1.97 . 1 79 . 11 DC H2'' H 2.40 . 1 80 . 11 DC H3' H 4.58 . 1 81 . 11 DC H4' H 4.12 . 1 82 . 12 DT H3 H 13.98 . 1 83 . 12 DT H6 H 7.47 . 1 84 . 12 DT H71 H 1.55 . 1 85 . 12 DT H72 H 1.55 . 1 86 . 12 DT H73 H 1.55 . 1 87 . 12 DT H1' H 6.11 . 1 88 . 12 DT H2' H 2.16 . 1 89 . 12 DT H2'' H 2.50 . 1 90 . 12 DT H3' H 4.90 . 1 91 . 12 DT H4' H 4.12 . 1 92 . 13 DC H5 H 5.76 . 1 93 . 13 DC H6 H 7.61 . 1 94 . 13 DC H1' H 6.24 . 1 95 . 13 DC H3' H 4.55 . 1 96 . 13 DC H4' H 3.99 . 1 stop_ save_