data_5345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of lac repressor headpiece complexed of its natural operator ; _BMRB_accession_number 5345 _BMRB_flat_file_name bmr5345.str _Entry_type new _Submission_date 2002-04-19 _Accession_date 2002-04-19 _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 Kalodimos C. G. . 2 Bonvin A. J.M.M. . 3 Salinas R. K. . 4 Wechselberger R. . . 5 Boelens R. . . 6 Kaptein R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1051 "13C chemical shifts" 458 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2002-06-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; PLASTICITY IN PROTEIN-DNA RECOGNITION: LAC REPRESSOR INTERACTS WITH ITS NATURAL OPERATOR THROUGH ALTERNATIVE CONFORMATIONS OF ITS DNA-BINDING DOMAIN ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12065400 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kalodimos Charalampos G. . 2 Bonvin A. J.M.M. . 3 Salinas R. K. . 4 Wechselberger R. . . 5 Boelens R. . . 6 Kaptein R. . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 21 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2866 _Page_last 2876 _Year 2002 _Details . loop_ _Keyword 'transcription regulation' 'LAC operon' 'LAC repressor' 'natural LAC operator' 'asymmetric DNA-binding' HTH stop_ save_ ################################## # Molecular system description # ################################## save_system_lac _Saveframe_category molecular_system _Mol_system_name 'LACTOSE OPERON REPRESSOR/DNA Complex' _Abbreviation_common lac _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lactose operon repressor, chain A' $lac 'Lactose operon repressor, chain B' $lac 'LAC-DNA, chain A' $LAC-DNA_A 'LAC-DNA, chain B' $LAC-DNA_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'regulation of the genes located in lac operon' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lac _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'lactose repressor-operator' _Name_variant V52C _Abbreviation_common lac _Molecular_mass 7000 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MKPVTLYDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRCAQQLAGKQ SL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 PRO 4 VAL 5 THR 6 LEU 7 TYR 8 ASP 9 VAL 10 ALA 11 GLU 12 TYR 13 ALA 14 GLY 15 VAL 16 SER 17 TYR 18 GLN 19 THR 20 VAL 21 SER 22 ARG 23 VAL 24 VAL 25 ASN 26 GLN 27 ALA 28 SER 29 HIS 30 VAL 31 SER 32 ALA 33 LYS 34 THR 35 ARG 36 GLU 37 LYS 38 VAL 39 GLU 40 ALA 41 ALA 42 MET 43 ALA 44 GLU 45 LEU 46 ASN 47 TYR 48 ILE 49 PRO 50 ASN 51 ARG 52 CYS 53 ALA 54 GLN 55 GLN 56 LEU 57 ALA 58 GLY 59 LYS 60 GLN 61 SER 62 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1066 "lac repressor headpiece" 96.77 60 98.33 98.33 1.37e-33 BMRB 127 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 BMRB 1494 "lac repressor headpiece" 90.32 56 98.21 98.21 1.86e-30 BMRB 1552 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 BMRB 32 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 BMRB 4813 "LAC REPRESSOR" 100.00 62 98.39 98.39 5.60e-35 BMRB 5791 "Lactose operon repressor" 100.00 62 100.00 100.00 3.47e-36 BMRB 661 "lac repressor headpiece" 96.77 60 98.33 98.33 1.37e-33 BMRB 736 "lac repressor headpiece" 90.32 56 98.21 98.21 1.86e-30 BMRB 848 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 BMRB 849 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 BMRB 96 "lac repressor headpiece" 82.26 51 100.00 100.00 1.54e-27 PDB 1CJG "Nmr Structure Of Lac Repressor Hp62-Dna Complex" 100.00 62 98.39 98.39 5.60e-35 PDB 1EFA "Crystal Structure Of The Lac Repressor Dimer Bound To Operator And The Anti-Inducer Onpf" 100.00 333 98.39 98.39 1.78e-32 PDB 1JWL "Structure Of The Dimeric Lac RepressorOPERATOR O1ONPF Complex" 100.00 333 98.39 98.39 1.78e-32 PDB 1JYE "Structure Of A Dimeric Lac Repressor With C-Terminal Deletion And K84l Substitution" 100.00 349 98.39 98.39 1.77e-32 PDB 1JYF "Structure Of The Dimeric Lac Repressor With An 11-Residue C-Terminal Deletion" 100.00 349 98.39 98.39 1.84e-32 PDB 1L1M "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O1" 100.00 62 100.00 100.00 3.47e-36 PDB 1LBG "Lactose Operon Repressor Bound To 21-Base Pair Symmetric Operator Dna, Alpha Carbons Only" 100.00 360 98.39 98.39 2.16e-32 PDB 1LBH "Intact Lactose Operon Repressor With Gratuitous Inducer Iptg" 100.00 360 98.39 98.39 2.16e-32 PDB 1LBI "Lac Repressor" 100.00 360 98.39 98.39 2.16e-32 PDB 1LCC "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " 82.26 51 100.00 100.00 1.54e-27 PDB 1LCD "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " 82.26 51 100.00 100.00 1.54e-27 PDB 1LQC "Lac Repressor Headpiece (Residues 1-56), Nmr, 32 Structures" 90.32 56 98.21 98.21 1.86e-30 PDB 1OSL "Solution Structure Of A Dimeric Lactose Dna-Binding Domain Complexed To A Nonspecific Dna Sequence" 100.00 62 100.00 100.00 3.47e-36 PDB 2KEI "Refined Solution Structure Of A Dimer Of Lac Repressor Dna- Binding Domain Complexed To Its Natural Operator O1" 100.00 62 100.00 100.00 3.47e-36 PDB 2KEJ "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O2" 100.00 62 100.00 100.00 3.47e-36 PDB 2KEK "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O3" 100.00 62 100.00 100.00 3.47e-36 PDB 3EDC "Crystal Structure Of A 1.6-Hexanediol Bound Tetrameric Form Of Escherichia Coli Lac-Repressor Refined To 2.1 Resolution" 100.00 360 98.39 98.39 2.14e-32 DBJ BAB20667 "LacI [Cloning vector pCA24N]" 100.00 360 98.39 98.39 2.14e-32 DBJ BAB33821 "transcriptional repressor of the lac operon [Escherichia coli O157:H7 str. Sakai]" 100.00 360 98.39 98.39 2.20e-32 DBJ BAD00175 "LacI repressor protein [Cloning vector pGETS109]" 100.00 360 98.39 98.39 2.16e-32 DBJ BAD20286 "lactose repressor [Expression vector pCop-H1]" 100.00 360 98.39 98.39 2.14e-32 DBJ BAD20288 "lactose repressor [Expression vector pCop-H2]" 100.00 360 98.39 98.39 2.14e-32 EMBL CAA07594 "lac repressor [Cloning vector pEH1]" 100.00 360 98.39 98.39 2.14e-32 EMBL CAA07597 "lac repressor [Cloning vector pEH3]" 100.00 360 98.39 98.39 2.14e-32 EMBL CAA11118 "lacI [synthetic construct]" 100.00 360 98.39 98.39 2.14e-32 EMBL CAA11119 "lacI [synthetic construct]" 100.00 360 98.39 98.39 2.14e-32 EMBL CAA11120 "lacI [synthetic construct]" 100.00 360 98.39 98.39 2.14e-32 GB AAA24052 "lac repressor protein (gtg start codon) [Escherichia coli]" 100.00 360 98.39 98.39 2.14e-32 GB AAA56744 "lac repressor protein [unidentified cloning vector]" 100.00 360 98.39 98.39 2.14e-32 GB AAA56768 "lac operon repressor [Cloning vector pSIT]" 100.00 360 98.39 98.39 2.14e-32 GB AAA57088 "lac repressor [unidentified cloning vector]" 100.00 360 98.39 98.39 2.14e-32 GB AAA57091 "lac repressor [unidentified cloning vector]" 100.00 360 98.39 98.39 2.14e-32 REF NP_286086 "lac repressor [Escherichia coli O157:H7 str. EDL933]" 100.00 360 98.39 98.39 2.03e-32 REF NP_414879 "lactose-inducible lac operon transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 360 98.39 98.39 2.14e-32 REF WP_000718174 "hypothetical protein, partial [Salmonella enterica]" 91.94 87 98.25 98.25 9.72e-31 REF WP_000805876 "lac repressor [Escherichia coli]" 100.00 360 98.39 98.39 2.14e-32 REF WP_000805884 "lac repressor [Escherichia coli]" 100.00 360 98.39 98.39 2.20e-32 SP P03023 "RecName: Full=Lactose operon repressor [Escherichia coli K-12]" 100.00 360 98.39 98.39 2.14e-32 stop_ save_ save_LAC-DNA_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'lactose repressor-operator DNA' _Abbreviation_common lac-DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; GAATTGTGAGCGGATAACAA TTT ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DA 4 DT 5 DT 6 DG 7 DT 8 DG 9 DA 10 DG 11 DC 12 DG 13 DG 14 DA 15 DT 16 DA 17 DA 18 DC 19 DA 20 DA 21 DT 22 DT 23 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_LAC-DNA_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'lactose repressor-operator DNA' _Abbreviation_common lac-DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; AAATTGTTATCCGCTCACAA TTC ; loop_ _Residue_seq_code _Residue_label 1 DA 2 DA 3 DA 4 DT 5 DT 6 DG 7 DT 8 DT 9 DA 10 DT 11 DC 12 DC 13 DG 14 DC 15 DT 16 DC 17 DA 18 DC 19 DA 20 DA 21 DT 22 DT 23 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'Lactose operon repressor, chain A' 52 SYS SG 'Lactose operon repressor, chain B' 52 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lac 'E. coli' 562 Eubacteria . Escherichia coli $LAC-DNA_A 'E. coli' 562 Eubacteria . Escherichia coli $LAC-DNA_B 'E. coli' 562 Eubacteria . 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 $lac 'recombinant technology' . . . . . $LAC-DNA_A 'chemical synthesis' . . . . . $LAC-DNA_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 $lac 4 mM '[U-15N; U-13C]' $LAC-DNA_A 2 mM . $LAC-DNA_B 2 mM . KPi 10 mM . KCl 20 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.0 loop_ _Task processing stop_ _Details Delaglio save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details Johnson save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 315 0.1 K 'ionic strength' 30 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Lactose operon repressor, chain 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 . 3 PRO CA C 63.200 0.005 1 2 . 3 PRO HA H 4.500 0.005 1 3 . 3 PRO CB C 32.600 0.005 1 4 . 3 PRO HB3 H 2.180 0.005 1 5 . 3 PRO HB2 H 2.180 0.005 1 6 . 3 PRO HG3 H 2.000 0.005 2 7 . 3 PRO HG2 H 2.120 0.005 2 8 . 3 PRO HD3 H 3.750 0.005 2 9 . 3 PRO HD2 H 3.850 0.005 2 10 . 3 PRO C C 179.408 0.005 1 11 . 4 VAL N N 121.100 0.005 1 12 . 4 VAL H H 8.158 0.005 1 13 . 4 VAL CA C 62.800 0.005 1 14 . 4 VAL HA H 4.310 0.005 1 15 . 4 VAL CB C 33.070 0.005 1 16 . 4 VAL HB H 2.180 0.005 1 17 . 4 VAL CG2 C 21.100 0.005 1 18 . 4 VAL HG2 H 1.170 0.005 2 19 . 4 VAL CG1 C 22.400 0.005 1 20 . 4 VAL HG1 H 1.075 0.005 2 21 . 4 VAL C C 175.900 0.005 1 22 . 5 THR N N 118.140 0.005 1 23 . 5 THR H H 9.633 0.005 1 24 . 5 THR CA C 60.768 0.005 1 25 . 5 THR HA H 5.230 0.005 1 26 . 5 THR CB C 74.300 0.005 1 27 . 5 THR HB H 4.770 0.005 1 28 . 5 THR CG2 C 21.230 0.005 1 29 . 5 THR HG2 H 1.570 0.005 1 30 . 5 THR C C 176.683 0.005 1 31 . 6 LEU N N 121.200 0.005 1 32 . 6 LEU H H 9.685 0.005 1 33 . 6 LEU CA C 58.700 0.005 1 34 . 6 LEU HA H 3.400 0.005 1 35 . 6 LEU CB C 39.810 0.005 1 36 . 6 LEU HB3 H 1.650 0.005 1 37 . 6 LEU HB2 H 1.650 0.005 1 38 . 6 LEU CG C 27.500 0.005 1 39 . 6 LEU HG H 1.320 0.005 1 40 . 6 LEU CD1 C 27.100 0.005 1 41 . 6 LEU HD1 H 0.710 0.005 2 42 . 6 LEU CD2 C 24.800 0.005 1 43 . 6 LEU HD2 H 0.650 0.005 2 44 . 6 LEU C C 177.861 0.005 1 45 . 7 TYR N N 118.210 0.005 1 46 . 7 TYR H H 7.740 0.005 1 47 . 7 TYR CA C 61.048 0.005 1 48 . 7 TYR HA H 4.276 0.005 1 49 . 7 TYR CB C 37.530 0.005 1 50 . 7 TYR HB3 H 2.733 0.005 2 51 . 7 TYR HB2 H 3.211 0.005 2 52 . 7 TYR HD1 H 7.300 0.005 1 53 . 7 TYR HE1 H 6.480 0.005 1 54 . 7 TYR HE2 H 6.480 0.005 1 55 . 7 TYR HD2 H 7.300 0.005 1 56 . 7 TYR C C 179.012 0.005 1 57 . 8 ASP N N 120.670 0.005 1 58 . 8 ASP H H 7.411 0.005 1 59 . 8 ASP CA C 57.719 0.005 1 60 . 8 ASP HA H 4.490 0.005 1 61 . 8 ASP CB C 41.500 0.005 1 62 . 8 ASP HB3 H 2.722 0.005 2 63 . 8 ASP HB2 H 2.980 0.005 2 64 . 8 ASP C C 179.176 0.005 1 65 . 9 VAL N N 119.200 0.005 1 66 . 9 VAL H H 7.312 0.005 1 67 . 9 VAL CA C 66.044 0.005 1 68 . 9 VAL HA H 3.215 0.005 1 69 . 9 VAL CB C 31.330 0.005 1 70 . 9 VAL HB H 1.670 0.005 1 71 . 9 VAL CG2 C 21.780 0.005 1 72 . 9 VAL HG2 H 0.280 0.005 2 73 . 9 VAL CG1 C 23.730 0.005 2 74 . 9 VAL HG1 H 0.690 0.005 2 75 . 9 VAL C C 176.651 0.005 1 76 . 10 ALA N N 122.100 0.005 1 77 . 10 ALA H H 8.123 0.005 1 78 . 10 ALA CA C 55.860 0.005 1 79 . 10 ALA HA H 3.493 0.005 1 80 . 10 ALA CB C 17.360 0.005 1 81 . 10 ALA HB H 1.549 0.005 1 82 . 10 ALA C C 179.219 0.005 1 83 . 11 GLU N N 117.100 0.005 1 84 . 11 GLU H H 7.842 0.005 1 85 . 11 GLU CA C 59.274 0.005 1 86 . 11 GLU HA H 4.106 0.005 1 87 . 11 GLU CB C 29.810 0.005 1 88 . 11 GLU HB3 H 2.170 0.005 2 89 . 11 GLU HB2 H 2.250 0.005 2 90 . 11 GLU CG C 36.000 0.005 1 91 . 11 GLU HG3 H 2.350 0.005 2 92 . 11 GLU HG2 H 2.440 0.005 2 93 . 11 GLU C C 179.144 0.005 1 94 . 12 TYR N N 120.330 0.005 1 95 . 12 TYR H H 7.790 0.005 1 96 . 12 TYR CA C 61.073 0.005 1 97 . 12 TYR HA H 4.135 0.005 1 98 . 12 TYR CB C 39.600 0.005 1 99 . 12 TYR HB3 H 3.023 0.005 2 100 . 12 TYR HB2 H 3.185 0.005 2 101 . 12 TYR CD1 C 31.060 0.005 1 102 . 12 TYR HD1 H 7.078 0.005 1 103 . 12 TYR HE1 H 6.820 0.005 1 104 . 12 TYR HE2 H 6.820 0.005 1 105 . 12 TYR CD2 C 31.060 0.005 1 106 . 12 TYR HD2 H 7.078 0.005 1 107 . 12 TYR C C 177.793 0.005 1 108 . 13 ALA N N 117.220 0.005 1 109 . 13 ALA H H 8.347 0.005 1 110 . 13 ALA CA C 52.347 0.005 1 111 . 13 ALA HA H 4.350 0.005 1 112 . 13 ALA CB C 20.150 0.005 1 113 . 13 ALA HB H 1.307 0.005 1 114 . 13 ALA C C 176.742 0.005 1 115 . 14 GLY N N 108.300 0.005 1 116 . 14 GLY H H 8.020 0.005 1 117 . 14 GLY CA C 47.042 0.005 1 118 . 14 GLY HA3 H 3.940 0.005 1 119 . 14 GLY HA2 H 3.940 0.005 1 120 . 14 GLY C C 179.295 0.005 1 121 . 15 VAL N N 110.580 0.005 1 122 . 15 VAL H H 7.886 0.005 1 123 . 15 VAL CA C 58.475 0.005 1 124 . 15 VAL HA H 4.920 0.005 1 125 . 15 VAL CB C 35.500 0.005 1 126 . 15 VAL HB H 2.270 0.005 1 127 . 15 VAL CG2 C 18.500 0.005 1 128 . 15 VAL HG2 H 0.670 0.005 2 129 . 15 VAL CG1 C 21.370 0.005 1 130 . 15 VAL HG1 H 0.880 0.005 2 131 . 15 VAL C C 173.959 0.005 1 132 . 16 SER N N 113.430 0.005 1 133 . 16 SER H H 8.696 0.005 1 134 . 16 SER CA C 58.376 0.005 1 135 . 16 SER HA H 4.930 0.005 1 136 . 16 SER CB C 67.690 0.005 1 137 . 16 SER HB3 H 3.400 0.005 2 138 . 16 SER C C 177.944 0.005 1 139 . 17 TYR N N 118.100 0.005 1 140 . 17 TYR H H 8.302 0.005 1 141 . 17 TYR CA C 60.161 0.005 1 142 . 17 TYR HA H 3.810 0.005 1 143 . 17 TYR CB C 36.670 0.005 1 144 . 17 TYR HB3 H 2.650 0.005 1 145 . 17 TYR HB2 H 2.650 0.005 1 146 . 17 TYR HD1 H 7.020 0.005 1 147 . 17 TYR HE1 H 6.990 0.005 1 148 . 17 TYR HE2 H 6.990 0.005 1 149 . 17 TYR HD2 H 7.020 0.005 1 150 . 17 TYR C C 175.920 0.005 1 151 . 18 GLN N N 121.900 0.005 1 152 . 18 GLN H H 5.600 0.005 1 153 . 18 GLN CA C 56.004 0.005 1 154 . 18 GLN HA H 4.250 0.005 1 155 . 18 GLN CB C 28.150 0.005 1 156 . 18 GLN HB3 H 2.340 0.005 2 157 . 18 GLN HB2 H 2.230 0.005 2 158 . 18 GLN HG3 H 2.450 0.005 1 159 . 18 GLN HG2 H 2.450 0.005 1 160 . 18 GLN NE2 N 110.650 0.005 1 161 . 18 GLN HE21 H 6.651 0.005 2 162 . 18 GLN HE22 H 7.244 0.005 2 163 . 18 GLN C C 177.943 0.005 1 164 . 19 THR N N 120.620 0.005 1 165 . 19 THR H H 7.252 0.005 1 166 . 19 THR CA C 66.493 0.005 1 167 . 19 THR HA H 3.920 0.005 1 168 . 19 THR CB C 66.500 0.005 1 169 . 19 THR HB H 4.275 0.005 1 170 . 19 THR CG2 C 24.100 0.005 1 171 . 19 THR HG2 H 1.111 0.005 1 172 . 19 THR C C 175.784 0.005 1 173 . 20 VAL N N 120.120 0.005 1 174 . 20 VAL H H 7.078 0.005 1 175 . 20 VAL CA C 67.920 0.005 1 176 . 20 VAL HA H 3.380 0.005 1 177 . 20 VAL CB C 30.000 0.005 1 178 . 20 VAL HB H 2.280 0.005 1 179 . 20 VAL CG2 C 21.900 0.005 1 180 . 20 VAL HG2 H 0.780 0.005 2 181 . 20 VAL CG1 C 21.300 0.005 1 182 . 20 VAL HG1 H 0.775 0.005 2 183 . 20 VAL C C 176.742 0.005 1 184 . 21 SER N N 113.180 0.005 1 185 . 21 SER H H 7.659 0.005 1 186 . 21 SER CA C 61.873 0.005 1 187 . 21 SER HA H 3.970 0.005 1 188 . 21 SER HB3 H 3.710 0.005 1 189 . 21 SER HB2 H 3.710 0.005 1 190 . 21 SER C C 178.878 0.005 1 191 . 22 ARG N N 118.300 0.005 1 192 . 22 ARG H H 8.148 0.005 1 193 . 22 ARG CA C 60.539 0.005 1 194 . 22 ARG HA H 3.970 0.005 1 195 . 22 ARG CB C 32.610 0.005 1 196 . 22 ARG HB3 H 1.910 0.005 2 197 . 22 ARG HB2 H 1.750 0.005 2 198 . 22 ARG HG3 H 1.650 0.005 1 199 . 22 ARG HG2 H 1.650 0.005 1 200 . 22 ARG HD3 H 3.540 0.005 1 201 . 22 ARG HD2 H 3.540 0.005 1 202 . 22 ARG NE N 87.800 0.005 1 203 . 22 ARG HE H 7.050 0.005 1 204 . 22 ARG C C 178.619 0.005 1 205 . 23 VAL N N 119.320 0.005 1 206 . 23 VAL H H 7.821 0.005 1 207 . 23 VAL CA C 67.187 0.005 1 208 . 23 VAL HA H 3.680 0.005 1 209 . 23 VAL CB C 31.650 0.005 1 210 . 23 VAL HB H 2.262 0.005 1 211 . 23 VAL CG2 C 21.100 0.005 1 212 . 23 VAL HG2 H 0.900 0.005 2 213 . 23 VAL CG1 C 24.700 0.005 1 214 . 23 VAL HG1 H 1.072 0.005 2 215 . 23 VAL C C 180.465 0.005 1 216 . 24 VAL N N 123.200 0.005 1 217 . 24 VAL H H 8.886 0.005 1 218 . 24 VAL CA C 66.528 0.005 1 219 . 24 VAL HA H 3.625 0.005 1 220 . 24 VAL CB C 32.060 0.005 1 221 . 24 VAL HB H 2.256 0.005 1 222 . 24 VAL CG2 C 20.300 0.005 1 223 . 24 VAL HG2 H 0.923 0.005 2 224 . 24 VAL CG1 C 24.160 0.005 1 225 . 24 VAL HG1 H 1.170 0.005 2 226 . 24 VAL C C 177.161 0.005 1 227 . 25 ASN N N 114.300 0.005 1 228 . 25 ASN H H 7.796 0.005 1 229 . 25 ASN CA C 54.863 0.005 1 230 . 25 ASN HA H 4.620 0.005 1 231 . 25 ASN CB C 39.570 0.005 1 232 . 25 ASN HB3 H 2.587 0.005 2 233 . 25 ASN HB2 H 2.800 0.005 2 234 . 25 ASN ND2 N 118.873 0.005 1 235 . 25 ASN HD21 H 7.479 0.005 2 236 . 25 ASN HD22 H 7.941 0.005 2 237 . 25 ASN C C 173.549 0.005 1 238 . 26 GLN N N 116.903 0.005 1 239 . 26 GLN H H 7.879 0.005 1 240 . 26 GLN CA C 56.687 0.005 1 241 . 26 GLN HA H 3.960 0.005 1 242 . 26 GLN CB C 25.950 0.005 1 243 . 26 GLN HB3 H 2.230 0.005 1 244 . 26 GLN HB2 H 2.230 0.005 1 245 . 26 GLN CG C 34.100 0.005 1 246 . 26 GLN HG3 H 2.266 0.005 1 247 . 26 GLN HG2 H 2.266 0.005 1 248 . 26 GLN NE2 N 111.900 0.005 1 249 . 26 GLN HE21 H 6.675 0.005 2 250 . 26 GLN HE22 H 7.373 0.005 2 251 . 26 GLN C C 175.316 0.005 1 252 . 27 ALA N N 120.705 0.005 1 253 . 27 ALA H H 8.559 0.005 1 254 . 27 ALA CA C 52.234 0.005 1 255 . 27 ALA HA H 4.248 0.005 1 256 . 27 ALA CB C 20.150 0.005 1 257 . 27 ALA HB H 1.382 0.005 1 258 . 27 ALA C C 178.100 0.005 1 259 . 28 SER N N 113.687 0.005 1 260 . 28 SER H H 8.115 0.005 1 261 . 28 SER CA C 59.210 0.005 1 262 . 28 SER HA H 4.172 0.005 1 263 . 28 SER CB C 63.820 0.005 1 264 . 28 SER HB3 H 3.440 0.005 1 265 . 28 SER HB2 H 3.440 0.005 1 266 . 28 SER C C 174.834 0.005 1 267 . 29 HIS N N 113.800 0.005 1 268 . 29 HIS H H 8.206 0.005 1 269 . 29 HIS CA C 55.589 0.005 1 270 . 29 HIS HA H 5.010 0.005 1 271 . 29 HIS CB C 26.910 0.005 1 272 . 29 HIS HB3 H 2.635 0.005 2 273 . 29 HIS HB2 H 3.296 0.005 2 274 . 29 HIS HD2 H 7.350 0.005 1 275 . 29 HIS HE1 H 8.820 0.005 1 276 . 29 HIS C C 173.817 0.005 1 277 . 30 VAL N N 118.536 0.005 1 278 . 30 VAL H H 7.571 0.005 1 279 . 30 VAL CA C 60.527 0.005 1 280 . 30 VAL HA H 4.700 0.005 1 281 . 30 VAL CB C 33.560 0.005 1 282 . 30 VAL HB H 1.780 0.005 1 283 . 30 VAL CG2 C 21.700 0.005 1 284 . 30 VAL HG2 H 0.776 0.005 2 285 . 30 VAL CG1 C 21.800 0.005 1 286 . 30 VAL HG1 H 0.990 0.005 2 287 . 30 VAL C C 177.259 0.005 1 288 . 31 SER N N 126.310 0.005 1 289 . 31 SER H H 9.719 0.005 1 290 . 31 SER CA C 58.914 0.005 1 291 . 31 SER HA H 4.485 0.005 1 292 . 31 SER CB C 64.340 0.005 1 293 . 31 SER HB3 H 4.032 0.005 2 294 . 31 SER HB2 H 4.325 0.005 2 295 . 31 SER C C 174.565 0.005 1 296 . 32 ALA N N 126.200 0.005 1 297 . 32 ALA H H 8.955 0.005 1 298 . 32 ALA CA C 56.193 0.005 1 299 . 32 ALA HA H 4.086 0.005 1 300 . 32 ALA CB C 18.110 0.005 1 301 . 32 ALA HB H 1.487 0.005 1 302 . 32 ALA C C 180.666 0.005 1 303 . 33 LYS N N 116.500 0.005 1 304 . 33 LYS H H 8.424 0.005 1 305 . 33 LYS CA C 59.051 0.005 1 306 . 33 LYS HA H 4.105 0.005 1 307 . 33 LYS CB C 31.850 0.005 1 308 . 33 LYS HB3 H 1.796 0.005 2 309 . 33 LYS HB2 H 1.890 0.005 2 310 . 33 LYS CG C 24.700 0.005 1 311 . 33 LYS HG3 H 1.433 0.005 1 312 . 33 LYS HG2 H 1.433 0.005 1 313 . 33 LYS CD C 28.900 0.005 1 314 . 33 LYS HD3 H 1.661 0.005 1 315 . 33 LYS HD2 H 1.661 0.005 1 316 . 33 LYS HE3 H 2.969 0.005 1 317 . 33 LYS HE2 H 2.969 0.005 1 318 . 33 LYS C C 179.339 0.005 1 319 . 34 THR N N 120.040 0.005 1 320 . 34 THR H H 7.571 0.005 1 321 . 34 THR CA C 66.426 0.005 1 322 . 34 THR HA H 3.759 0.005 1 323 . 34 THR CB C 67.150 0.005 1 324 . 34 THR HB H 4.281 0.005 1 325 . 34 THR CG2 C 24.600 0.005 1 326 . 34 THR HG2 H 1.051 0.005 1 327 . 34 THR C C 175.493 0.005 1 328 . 35 ARG N N 123.130 0.005 1 329 . 35 ARG H H 8.937 0.005 1 330 . 35 ARG CA C 60.948 0.005 1 331 . 35 ARG HA H 3.650 0.005 1 332 . 35 ARG CB C 29.810 0.005 1 333 . 35 ARG HB3 H 1.863 0.005 1 334 . 35 ARG HB2 H 1.863 0.005 1 335 . 35 ARG CG C 27.800 0.005 1 336 . 35 ARG HG3 H 1.525 0.005 1 337 . 35 ARG HG2 H 1.525 0.005 1 338 . 35 ARG CD C 43.500 0.005 1 339 . 35 ARG HD3 H 3.240 0.005 1 340 . 35 ARG HD2 H 3.240 0.005 1 341 . 35 ARG NE N 88.600 0.005 1 342 . 35 ARG HE H 7.504 0.005 1 343 . 35 ARG C C 178.033 0.005 1 344 . 36 GLU N N 117.223 0.005 1 345 . 36 GLU H H 8.052 0.005 1 346 . 36 GLU CA C 59.827 0.005 1 347 . 36 GLU HA H 4.065 0.005 1 348 . 36 GLU CB C 29.750 0.005 1 349 . 36 GLU HB3 H 2.135 0.005 1 350 . 36 GLU HB2 H 2.135 0.005 1 351 . 36 GLU CG C 36.200 0.005 1 352 . 36 GLU HG3 H 2.240 0.005 2 353 . 36 GLU HG2 H 2.470 0.005 2 354 . 36 GLU C C 179.583 0.005 1 355 . 37 LYS N N 119.422 0.005 1 356 . 37 LYS H H 7.652 0.005 1 357 . 37 LYS CA C 59.691 0.005 1 358 . 37 LYS HA H 4.180 0.005 1 359 . 37 LYS CB C 32.920 0.005 1 360 . 37 LYS HB3 H 1.982 0.005 2 361 . 37 LYS HB2 H 2.080 0.005 2 362 . 37 LYS CG C 24.800 0.005 1 363 . 37 LYS HG3 H 1.580 0.005 2 364 . 37 LYS HG2 H 1.670 0.005 2 365 . 37 LYS CD C 29.400 0.005 1 366 . 37 LYS HD3 H 1.792 0.005 1 367 . 37 LYS HD2 H 1.792 0.005 1 368 . 37 LYS CE C 42.050 0.005 1 369 . 37 LYS HE3 H 2.961 0.005 1 370 . 37 LYS HE2 H 2.961 0.005 1 371 . 37 LYS C C 179.941 0.005 1 372 . 38 VAL N N 120.450 0.005 1 373 . 38 VAL H H 8.325 0.005 1 374 . 38 VAL CA C 67.156 0.005 1 375 . 38 VAL HA H 3.484 0.005 1 376 . 38 VAL CB C 31.520 0.005 1 377 . 38 VAL HB H 2.175 0.005 1 378 . 38 VAL CG2 C 23.400 0.005 1 379 . 38 VAL HG2 H 0.920 0.005 2 380 . 38 VAL CG1 C 24.400 0.005 1 381 . 38 VAL HG1 H 0.895 0.005 2 382 . 38 VAL C C 177.909 0.005 1 383 . 39 GLU N N 120.848 0.005 1 384 . 39 GLU H H 9.080 0.005 1 385 . 39 GLU CA C 60.789 0.005 1 386 . 39 GLU HA H 4.065 0.005 1 387 . 39 GLU CB C 29.550 0.005 1 388 . 39 GLU HB3 H 2.140 0.005 1 389 . 39 GLU HB2 H 2.140 0.005 1 390 . 39 GLU CG C 37.600 0.005 1 391 . 39 GLU HG3 H 2.090 0.005 2 392 . 39 GLU HG2 H 2.510 0.005 2 393 . 39 GLU C C 180.245 0.005 1 394 . 40 ALA N N 122.222 0.005 1 395 . 40 ALA H H 8.066 0.005 1 396 . 40 ALA CA C 55.432 0.005 1 397 . 40 ALA HA H 4.253 0.005 1 398 . 40 ALA CB C 17.900 0.005 1 399 . 40 ALA HB H 1.580 0.005 1 400 . 40 ALA C C 180.108 0.005 1 401 . 41 ALA N N 121.641 0.005 1 402 . 41 ALA H H 7.642 0.005 1 403 . 41 ALA CA C 55.325 0.005 1 404 . 41 ALA HA H 3.963 0.005 1 405 . 41 ALA CB C 20.440 0.005 1 406 . 41 ALA HB H 1.610 0.005 1 407 . 41 ALA C C 179.173 0.005 1 408 . 42 MET N N 115.710 0.005 1 409 . 42 MET H H 8.655 0.005 1 410 . 42 MET CA C 60.746 0.005 1 411 . 42 MET HA H 3.710 0.005 1 412 . 42 MET CB C 33.880 0.005 1 413 . 42 MET HB3 H 0.000 0.005 2 414 . 42 MET HB2 H 2.305 0.005 2 415 . 42 MET CG C 32.010 0.005 1 416 . 42 MET HG3 H 2.950 0.005 1 417 . 42 MET HG2 H 2.950 0.005 1 418 . 42 MET CE C 16.200 0.005 1 419 . 42 MET HE H 2.083 0.005 1 420 . 42 MET C C 178.142 0.005 1 421 . 43 ALA N N 120.291 0.005 1 422 . 43 ALA H H 7.675 0.005 1 423 . 43 ALA CA C 54.870 0.005 1 424 . 43 ALA HA H 4.240 0.005 1 425 . 43 ALA CB C 18.330 0.005 1 426 . 43 ALA HB H 1.530 0.005 1 427 . 43 ALA C C 180.831 0.005 1 428 . 44 GLU N N 119.696 0.005 1 429 . 44 GLU H H 8.157 0.005 1 430 . 44 GLU CA C 59.244 0.005 1 431 . 44 GLU HA H 3.963 0.005 1 432 . 44 GLU CB C 29.700 0.005 1 433 . 44 GLU HB3 H 1.850 0.005 2 434 . 44 GLU HB2 H 2.065 0.005 2 435 . 44 GLU CG C 35.800 0.005 1 436 . 44 GLU HG3 H 2.330 0.005 1 437 . 44 GLU HG2 H 2.330 0.005 1 438 . 44 GLU C C 178.490 0.005 1 439 . 45 LEU N N 114.685 0.005 1 440 . 45 LEU H H 7.660 0.005 1 441 . 45 LEU CA C 54.642 0.005 1 442 . 45 LEU HA H 4.172 0.005 1 443 . 45 LEU CB C 42.430 0.005 1 444 . 45 LEU HB3 H 1.400 0.005 2 445 . 45 LEU HB2 H 1.550 0.005 2 446 . 45 LEU CG C 26.700 0.005 1 447 . 45 LEU HG H 1.310 0.005 1 448 . 45 LEU CD1 C 21.900 0.005 1 449 . 45 LEU HD1 H 0.550 0.005 2 450 . 45 LEU CD2 C 25.700 0.005 1 451 . 45 LEU HD2 H 0.400 0.005 2 452 . 45 LEU C C 176.209 0.005 1 453 . 46 ASN N N 117.200 0.005 1 454 . 46 ASN H H 7.668 0.005 1 455 . 46 ASN CA C 53.996 0.005 1 456 . 46 ASN HA H 4.251 0.005 1 457 . 46 ASN CB C 37.210 0.005 1 458 . 46 ASN HB3 H 2.630 0.005 2 459 . 46 ASN HB2 H 3.127 0.005 2 460 . 46 ASN ND2 N 111.300 0.005 1 461 . 46 ASN HD21 H 7.302 0.005 2 462 . 46 ASN HD22 H 6.615 0.005 2 463 . 46 ASN C C 174.245 0.005 1 464 . 47 TYR N N 116.433 0.005 1 465 . 47 TYR H H 7.991 0.005 1 466 . 47 TYR CA C 58.507 0.005 1 467 . 47 TYR HA H 4.180 0.005 1 468 . 47 TYR CB C 39.650 0.005 1 469 . 47 TYR HB3 H 2.420 0.005 2 470 . 47 TYR HB2 H 2.595 0.005 2 471 . 47 TYR HD1 H 6.720 0.005 1 472 . 47 TYR HE1 H 6.720 0.005 3 473 . 47 TYR HH H 9.525 0.005 1 474 . 47 TYR HD2 H 6.720 0.005 1 475 . 47 TYR C C 174.526 0.005 1 476 . 48 ILE N N 130.420 0.005 1 477 . 48 ILE H H 7.493 0.005 1 478 . 48 ILE CA C 57.956 0.005 1 479 . 48 ILE HA H 3.950 0.005 1 480 . 48 ILE CB C 41.100 0.005 1 481 . 48 ILE HB H 1.510 0.005 1 482 . 48 ILE CG1 C 26.800 0.005 2 483 . 48 ILE HG13 H 0.923 0.005 1 484 . 48 ILE HG12 H 1.350 0.005 1 485 . 48 ILE CD1 C 12.700 0.005 1 486 . 48 ILE HD1 H 0.750 0.005 1 487 . 48 ILE CG2 C 16.600 0.005 1 488 . 48 ILE HG2 H 0.743 0.005 1 489 . 48 ILE C C 174.526 0.005 1 490 . 49 PRO CA C 62.850 0.005 1 491 . 49 PRO HA H 4.080 0.005 1 492 . 49 PRO HB3 H 1.447 0.005 2 493 . 49 PRO HB2 H 2.082 0.005 2 494 . 49 PRO HG3 H 1.758 0.005 2 495 . 49 PRO HG2 H 1.880 0.005 2 496 . 49 PRO HD3 H 3.010 0.005 2 497 . 49 PRO HD2 H 3.350 0.005 2 498 . 49 PRO C C 176.508 0.005 1 499 . 50 ASN N N 123.950 0.005 1 500 . 50 ASN H H 9.354 0.005 1 501 . 50 ASN CA C 53.972 0.005 1 502 . 50 ASN HA H 4.370 0.005 1 503 . 50 ASN CB C 38.941 0.005 1 504 . 50 ASN HB3 H 2.700 0.005 2 505 . 50 ASN HB2 H 2.990 0.005 2 506 . 50 ASN ND2 N 113.506 0.005 1 507 . 50 ASN HD21 H 6.768 0.005 2 508 . 50 ASN HD22 H 7.934 0.005 2 509 . 50 ASN C C 175.987 0.005 1 510 . 51 ARG N N 128.586 0.005 1 511 . 51 ARG H H 8.395 0.005 1 512 . 51 ARG CA C 58.639 0.005 1 513 . 51 ARG HA H 4.385 0.005 1 514 . 51 ARG CB C 29.570 0.005 1 515 . 51 ARG HB3 H 1.850 0.005 1 516 . 51 ARG HB2 H 1.850 0.005 1 517 . 51 ARG CG C 27.000 0.005 1 518 . 51 ARG HG3 H 1.711 0.005 1 519 . 51 ARG HG2 H 1.711 0.005 1 520 . 51 ARG CD C 43.100 0.005 1 521 . 51 ARG HD3 H 3.174 0.005 1 522 . 51 ARG HD2 H 3.174 0.005 1 523 . 51 ARG NE N 88.200 0.005 1 524 . 51 ARG HE H 7.050 0.005 1 525 . 51 ARG C C 179.707 0.005 1 526 . 52 CYS N N 117.554 0.005 1 527 . 52 CYS H H 8.253 0.005 1 528 . 52 CYS CA C 55.190 0.005 1 529 . 52 CYS HA H 4.732 0.005 1 530 . 52 CYS CB C 31.654 0.005 1 531 . 52 CYS HB3 H 2.670 0.005 2 532 . 52 CYS HB2 H 3.020 0.005 2 533 . 52 CYS C C 176.760 0.005 1 534 . 53 ALA N N 124.942 0.005 1 535 . 53 ALA H H 7.935 0.005 1 536 . 53 ALA CA C 55.584 0.005 1 537 . 53 ALA HA H 3.925 0.005 1 538 . 53 ALA CB C 18.660 0.005 1 539 . 53 ALA HB H 1.767 0.005 1 540 . 53 ALA C C 180.337 0.005 1 541 . 54 GLN N N 113.506 0.005 1 542 . 54 GLN H H 7.623 0.005 1 543 . 54 GLN CA C 59.681 0.005 1 544 . 54 GLN HA H 3.960 0.005 1 545 . 54 GLN CB C 29.870 0.005 1 546 . 54 GLN HB3 H 2.052 0.005 2 547 . 54 GLN HB2 H 1.803 0.005 2 548 . 54 GLN CG C 34.000 0.005 1 549 . 54 GLN HG3 H 2.390 0.005 2 550 . 54 GLN HG2 H 2.630 0.005 2 551 . 54 GLN NE2 N 113.884 0.005 1 552 . 54 GLN HE21 H 6.548 0.005 2 553 . 54 GLN HE22 H 8.253 0.005 2 554 . 54 GLN C C 178.361 0.005 1 555 . 55 GLN N N 118.103 0.005 1 556 . 55 GLN H H 8.180 0.005 1 557 . 55 GLN CA C 58.799 0.005 1 558 . 55 GLN HA H 3.955 0.005 1 559 . 55 GLN CB C 29.740 0.005 1 560 . 55 GLN HB3 H 1.917 0.005 2 561 . 55 GLN HB2 H 2.190 0.005 2 562 . 55 GLN CG C 34.600 0.005 1 563 . 55 GLN HG3 H 2.246 0.005 2 564 . 55 GLN HG2 H 2.450 0.005 2 565 . 55 GLN NE2 N 112.300 0.005 1 566 . 55 GLN HE21 H 6.668 0.005 2 567 . 55 GLN HE22 H 7.304 0.005 2 568 . 55 GLN C C 179.408 0.005 1 569 . 56 LEU N N 120.731 0.005 1 570 . 56 LEU H H 8.162 0.005 1 571 . 56 LEU CA C 57.686 0.005 1 572 . 56 LEU HA H 3.900 0.005 1 573 . 56 LEU CB C 42.666 0.005 1 574 . 56 LEU HB3 H 1.090 0.005 2 575 . 56 LEU HB2 H 1.380 0.005 2 576 . 56 LEU CG C 26.300 0.005 1 577 . 56 LEU HG H 1.190 0.005 1 578 . 56 LEU CD1 C 23.900 0.005 1 579 . 56 LEU HD1 H 0.590 0.005 2 580 . 56 LEU CD2 C 24.160 0.005 1 581 . 56 LEU HD2 H 0.050 0.005 2 582 . 56 LEU C C 177.776 0.005 1 583 . 57 ALA N N 116.746 0.005 1 584 . 57 ALA H H 6.583 0.005 1 585 . 57 ALA CA C 53.214 0.005 1 586 . 57 ALA HA H 4.178 0.005 1 587 . 57 ALA CB C 21.450 0.005 1 588 . 57 ALA HB H 1.387 0.005 1 589 . 57 ALA C C 178.383 0.005 1 590 . 58 GLY N N 102.875 0.005 1 591 . 58 GLY H H 7.270 0.005 1 592 . 58 GLY CA C 45.389 0.005 1 593 . 58 GLY HA3 H 3.840 0.005 2 594 . 58 GLY HA2 H 4.100 0.005 2 595 . 58 GLY C C 174.579 0.005 1 596 . 59 LYS N N 120.906 0.005 1 597 . 59 LYS H H 8.225 0.005 1 598 . 59 LYS CA C 56.507 0.005 1 599 . 59 LYS HA H 4.290 0.005 1 600 . 59 LYS CB C 33.000 0.005 1 601 . 59 LYS HB3 H 1.647 0.005 2 602 . 59 LYS HB2 H 1.768 0.005 2 603 . 59 LYS CG C 24.500 0.005 1 604 . 59 LYS HG3 H 1.360 0.005 1 605 . 59 LYS HG2 H 1.360 0.005 1 606 . 59 LYS CD C 29.100 0.005 1 607 . 59 LYS HD3 H 1.630 0.005 1 608 . 59 LYS HD2 H 1.630 0.005 1 609 . 59 LYS CE C 42.100 0.005 1 610 . 59 LYS HE3 H 2.910 0.005 2 611 . 59 LYS HE2 H 2.990 0.005 2 612 . 59 LYS C C 176.798 0.005 1 613 . 60 GLN N N 122.497 0.005 1 614 . 60 GLN H H 8.393 0.005 1 615 . 60 GLN CA C 55.934 0.005 1 616 . 60 GLN HA H 4.330 0.005 1 617 . 60 GLN CB C 29.500 0.005 1 618 . 60 GLN HB3 H 1.910 0.005 2 619 . 60 GLN HB2 H 2.100 0.005 2 620 . 60 GLN CG C 33.700 0.005 1 621 . 60 GLN HG3 H 2.340 0.005 1 622 . 60 GLN HG2 H 2.340 0.005 1 623 . 60 GLN NE2 N 112.400 0.005 1 624 . 60 GLN HE21 H 6.730 0.005 2 625 . 60 GLN HE22 H 7.450 0.005 2 626 . 61 SER N N 117.756 0.005 1 627 . 61 SER H H 8.237 0.005 1 628 . 61 SER CA C 55.920 0.005 1 629 . 61 SER HA H 4.430 0.005 1 630 . 61 SER CB C 63.800 0.005 1 631 . 61 SER HB3 H 3.760 0.005 1 632 . 61 SER HB2 H 3.760 0.005 1 633 . 62 LEU N N 130.236 0.005 1 634 . 62 LEU H H 7.783 0.005 1 635 . 62 LEU CA C 56.700 0.005 1 636 . 62 LEU HA H 4.160 0.005 1 637 . 62 LEU CB C 43.100 0.005 1 638 . 62 LEU HB3 H 1.540 0.005 1 639 . 62 LEU HB2 H 1.540 0.005 1 640 . 62 LEU CG C 27.300 0.005 1 641 . 62 LEU HG H 1.490 0.005 1 642 . 62 LEU CD1 C 25.100 0.005 1 643 . 62 LEU HD1 H 0.860 0.005 2 644 . 62 LEU CD2 C 23.700 0.005 1 645 . 62 LEU HD2 H 0.810 0.005 2 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Lactose operon repressor, chain 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 . 3 PRO CA C 63.400 0.005 1 2 . 3 PRO HA H 4.500 0.005 1 3 . 3 PRO CB C 32.300 0.005 1 4 . 3 PRO HB3 H 1.904 0.005 2 5 . 3 PRO HB2 H 2.378 0.005 2 6 . 3 PRO CG C 27.600 0.005 1 7 . 3 PRO HG3 H 2.008 0.005 2 8 . 3 PRO HG2 H 2.121 0.005 2 9 . 3 PRO HD3 H 3.730 0.005 2 10 . 3 PRO HD2 H 3.885 0.005 2 11 . 4 VAL N N 120.700 0.005 1 12 . 4 VAL H H 8.010 0.005 1 13 . 4 VAL CA C 62.800 0.005 1 14 . 4 VAL HA H 4.390 0.005 1 15 . 4 VAL CB C 33.350 0.005 1 16 . 4 VAL HB H 2.220 0.005 1 17 . 4 VAL CG2 C 21.100 0.005 1 18 . 4 VAL HG2 H 1.190 0.005 2 19 . 4 VAL CG1 C 22.400 0.005 1 20 . 4 VAL HG1 H 1.163 0.005 2 21 . 4 VAL C C 176.200 0.005 1 22 . 5 THR N N 118.200 0.005 1 23 . 5 THR H H 9.685 0.005 1 24 . 5 THR CA C 60.368 0.005 1 25 . 5 THR HA H 5.342 0.005 1 26 . 5 THR CB C 73.830 0.005 1 27 . 5 THR HB H 5.080 0.005 1 28 . 5 THR CG2 C 21.900 0.005 1 29 . 5 THR HG2 H 1.610 0.005 1 30 . 5 THR C C 176.962 0.005 1 31 . 6 LEU N N 121.950 0.005 1 32 . 6 LEU H H 10.716 0.005 1 33 . 6 LEU CA C 58.100 0.005 1 34 . 6 LEU HA H 3.580 0.005 1 35 . 6 LEU CB C 42.470 0.005 1 36 . 6 LEU HB3 H 1.829 0.005 1 37 . 6 LEU HB2 H 1.829 0.005 1 38 . 6 LEU CG C 26.800 0.005 1 39 . 6 LEU HG H 2.073 0.005 1 40 . 6 LEU CD1 C 21.900 0.005 1 41 . 6 LEU HD1 H 0.161 0.005 2 42 . 6 LEU CD2 C 26.800 0.005 1 43 . 6 LEU HD2 H 0.870 0.005 2 44 . 6 LEU C C 179.793 0.005 1 45 . 7 TYR N N 115.950 0.005 1 46 . 7 TYR H H 7.674 0.005 1 47 . 7 TYR CA C 62.228 0.005 1 48 . 7 TYR HA H 4.220 0.005 1 49 . 7 TYR CB C 37.640 0.005 1 50 . 7 TYR HB3 H 2.860 0.005 2 51 . 7 TYR HB2 H 3.160 0.005 2 52 . 7 TYR HD1 H 7.134 0.005 1 53 . 7 TYR HE1 H 6.310 0.005 1 54 . 7 TYR HE2 H 6.310 0.005 1 55 . 7 TYR HD2 H 7.134 0.005 1 56 . 7 TYR C C 179.069 0.005 1 57 . 8 ASP N N 121.391 0.005 1 58 . 8 ASP H H 7.572 0.005 1 59 . 8 ASP CA C 57.790 0.005 1 60 . 8 ASP HA H 4.527 0.005 1 61 . 8 ASP CB C 38.900 0.005 1 62 . 8 ASP HB3 H 2.810 0.005 2 63 . 8 ASP HB2 H 3.263 0.005 2 64 . 8 ASP C C 179.614 0.005 1 65 . 9 VAL N N 121.120 0.005 1 66 . 9 VAL H H 8.004 0.005 1 67 . 9 VAL CA C 66.746 0.005 1 68 . 9 VAL HA H 3.285 0.005 1 69 . 9 VAL CB C 31.300 0.005 1 70 . 9 VAL HB H 1.710 0.005 1 71 . 9 VAL CG2 C 22.600 0.005 1 72 . 9 VAL HG2 H 0.640 0.005 2 73 . 9 VAL CG1 C 22.400 0.005 1 74 . 9 VAL HG1 H 0.725 0.005 2 75 . 9 VAL C C 176.821 0.005 1 76 . 10 ALA N N 121.620 0.005 1 77 . 10 ALA H H 7.967 0.005 1 78 . 10 ALA CA C 56.196 0.005 1 79 . 10 ALA HA H 3.593 0.005 1 80 . 10 ALA CB C 17.040 0.005 1 81 . 10 ALA HB H 1.540 0.005 1 82 . 10 ALA C C 178.802 0.005 1 83 . 11 GLU N N 116.750 0.005 1 84 . 11 GLU H H 7.605 0.005 1 85 . 11 GLU CA C 59.481 0.005 1 86 . 11 GLU HA H 4.127 0.005 1 87 . 11 GLU CB C 29.700 0.005 1 88 . 11 GLU HB3 H 2.210 0.005 2 89 . 11 GLU HB2 H 2.256 0.005 2 90 . 11 GLU CG C 36.400 0.005 1 91 . 11 GLU HG3 H 2.330 0.005 2 92 . 11 GLU HG2 H 2.440 0.005 2 93 . 11 GLU C C 179.408 0.005 1 94 . 12 TYR N N 120.600 0.005 1 95 . 12 TYR H H 8.162 0.005 1 96 . 12 TYR CA C 61.376 0.005 1 97 . 12 TYR HA H 4.160 0.005 1 98 . 12 TYR CB C 40.000 0.005 1 99 . 12 TYR HB3 H 2.985 0.005 2 100 . 12 TYR HB2 H 3.240 0.005 2 101 . 12 TYR HD1 H 7.058 0.005 1 102 . 12 TYR HE1 H 6.830 0.005 1 103 . 12 TYR HE2 H 6.830 0.005 1 104 . 12 TYR HD2 H 7.058 0.005 1 105 . 12 TYR C C 177.768 0.005 1 106 . 13 ALA N N 118.080 0.005 1 107 . 13 ALA H H 8.564 0.005 1 108 . 13 ALA CA C 52.523 0.005 1 109 . 13 ALA HA H 4.240 0.005 1 110 . 13 ALA CB C 19.200 0.005 1 111 . 13 ALA HB H 1.335 0.005 1 112 . 13 ALA C C 177.109 0.005 1 113 . 14 GLY N N 107.700 0.005 1 114 . 14 GLY H H 7.998 0.005 1 115 . 14 GLY CA C 46.861 0.005 1 116 . 14 GLY HA3 H 3.970 0.005 1 117 . 14 GLY HA2 H 3.970 0.005 1 118 . 14 GLY C C 175.242 0.005 1 119 . 15 VAL N N 110.674 0.005 1 120 . 15 VAL H H 7.800 0.005 1 121 . 15 VAL CA C 58.270 0.005 1 122 . 15 VAL HA H 5.066 0.005 1 123 . 15 VAL CB C 34.850 0.005 1 124 . 15 VAL HB H 2.414 0.005 1 125 . 15 VAL CG2 C 19.000 0.005 1 126 . 15 VAL HG2 H 0.670 0.005 2 127 . 15 VAL CG1 C 21.240 0.005 1 128 . 15 VAL HG1 H 0.860 0.005 2 129 . 15 VAL C C 174.406 0.005 1 130 . 16 SER N N 114.500 0.005 1 131 . 16 SER H H 8.704 0.005 1 132 . 16 SER CA C 58.628 0.005 1 133 . 16 SER HA H 5.056 0.005 1 134 . 16 SER HB3 H 3.350 0.005 1 135 . 16 SER HB2 H 3.350 0.005 1 136 . 16 SER C C 176.088 0.005 1 137 . 17 TYR N N 123.200 0.005 1 138 . 17 TYR H H 9.034 0.005 1 139 . 17 TYR CA C 61.915 0.005 1 140 . 17 TYR HA H 3.750 0.005 1 141 . 17 TYR CB C 37.640 0.005 1 142 . 17 TYR HB3 H 2.990 0.005 1 143 . 17 TYR HB2 H 2.990 0.005 1 144 . 17 TYR HD1 H 7.160 0.005 1 145 . 17 TYR HE1 H 6.297 0.005 1 146 . 17 TYR HH H 9.100 0.005 1 147 . 17 TYR HE2 H 6.297 0.005 1 148 . 17 TYR HD2 H 7.160 0.005 1 149 . 17 TYR C C 176.633 0.005 1 150 . 18 GLN N N 118.790 0.005 1 151 . 18 GLN H H 8.107 0.005 1 152 . 18 GLN CA C 59.104 0.005 1 153 . 18 GLN HA H 4.265 0.005 1 154 . 18 GLN CB C 28.630 0.005 1 155 . 18 GLN HB3 H 2.340 0.005 2 156 . 18 GLN HB2 H 2.014 0.005 2 157 . 18 GLN HG3 H 2.464 0.005 2 158 . 18 GLN HG2 H 2.240 0.005 2 159 . 18 GLN NE2 N 109.600 0.005 1 160 . 18 GLN HE21 H 7.120 0.005 2 161 . 18 GLN HE22 H 7.310 0.005 2 162 . 18 GLN C C 177.675 0.005 1 163 . 19 THR N N 117.400 0.005 1 164 . 19 THR H H 7.626 0.005 1 165 . 19 THR CA C 66.167 0.005 1 166 . 19 THR HA H 3.970 0.005 1 167 . 19 THR CB C 67.040 0.005 1 168 . 19 THR HB H 4.330 0.005 1 169 . 19 THR CG2 C 23.900 0.005 1 170 . 19 THR HG2 H 1.018 0.005 1 171 . 19 THR C C 175.582 0.005 1 172 . 20 VAL N N 120.850 0.005 1 173 . 20 VAL H H 7.352 0.005 1 174 . 20 VAL CA C 67.821 0.005 1 175 . 20 VAL HA H 3.275 0.005 1 176 . 20 VAL CB C 30.000 0.005 1 177 . 20 VAL HB H 1.935 0.005 1 178 . 20 VAL CG2 C 21.000 0.005 1 179 . 20 VAL HG2 H 0.760 0.005 2 180 . 20 VAL CG1 C 21.000 0.005 1 181 . 20 VAL HG1 H 0.906 0.005 2 182 . 20 VAL C C 177.144 0.005 1 183 . 21 SER N N 113.000 0.005 1 184 . 21 SER H H 8.284 0.005 1 185 . 21 SER CA C 61.895 0.005 1 186 . 21 SER HA H 3.370 0.005 1 187 . 21 SER HB3 H 3.590 0.005 1 188 . 21 SER HB2 H 3.590 0.005 1 189 . 21 SER C C 178.490 0.005 1 190 . 22 ARG N N 119.700 0.005 1 191 . 22 ARG H H 8.373 0.005 1 192 . 22 ARG CA C 59.972 0.005 1 193 . 22 ARG HA H 3.890 0.005 1 194 . 22 ARG CB C 30.340 0.005 1 195 . 22 ARG HB3 H 1.843 0.005 1 196 . 22 ARG HB2 H 1.843 0.005 1 197 . 22 ARG HG3 H 1.473 0.005 1 198 . 22 ARG HG2 H 1.473 0.005 1 199 . 22 ARG HD3 H 3.240 0.005 1 200 . 22 ARG HD2 H 3.240 0.005 1 201 . 22 ARG NE N 88.900 0.005 1 202 . 22 ARG HE H 1.150 0.005 1 203 . 22 ARG C C 178.898 0.005 1 204 . 23 VAL N N 119.530 0.005 1 205 . 23 VAL H H 8.006 0.005 1 206 . 23 VAL CA C 67.329 0.005 1 207 . 23 VAL HA H 3.560 0.005 1 208 . 23 VAL CB C 29.810 0.005 1 209 . 23 VAL HB H 2.360 0.005 1 210 . 23 VAL CG2 C 21.100 0.005 1 211 . 23 VAL HG2 H 0.904 0.005 2 212 . 23 VAL CG1 C 24.700 0.005 1 213 . 23 VAL HG1 H 1.014 0.005 2 214 . 23 VAL C C 179.530 0.005 1 215 . 24 VAL N N 117.900 0.005 1 216 . 24 VAL H H 8.217 0.005 1 217 . 24 VAL CA C 65.871 0.005 1 218 . 24 VAL HA H 3.830 0.005 1 219 . 24 VAL CB C 31.950 0.005 1 220 . 24 VAL HB H 2.139 0.005 1 221 . 24 VAL CG2 C 21.800 0.005 1 222 . 24 VAL HG2 H 0.983 0.005 2 223 . 24 VAL CG1 C 21.800 0.005 1 224 . 24 VAL HG1 H 0.925 0.005 2 225 . 24 VAL C C 177.758 0.005 1 226 . 25 ASN N N 115.600 0.005 1 227 . 25 ASN H H 8.180 0.005 1 228 . 25 ASN CA C 55.090 0.005 1 229 . 25 ASN HA H 4.770 0.005 1 230 . 25 ASN CB C 39.700 0.005 1 231 . 25 ASN HB3 H 2.690 0.005 2 232 . 25 ASN HB2 H 2.811 0.005 2 233 . 25 ASN ND2 N 116.704 0.005 1 234 . 25 ASN HD21 H 7.385 0.005 2 235 . 25 ASN HD22 H 7.235 0.005 2 236 . 25 ASN C C 174.090 0.005 1 237 . 26 GLN N N 117.181 0.005 1 238 . 26 GLN H H 7.885 0.005 1 239 . 26 GLN CA C 56.634 0.005 1 240 . 26 GLN HA H 4.044 0.005 1 241 . 26 GLN CB C 26.370 0.005 1 242 . 26 GLN HB3 H 2.190 0.005 1 243 . 26 GLN HB2 H 2.190 0.005 1 244 . 26 GLN CG C 34.100 0.005 1 245 . 26 GLN HG3 H 2.266 0.005 1 246 . 26 GLN HG2 H 2.266 0.005 1 247 . 26 GLN NE2 N 112.100 0.005 1 248 . 26 GLN HE21 H 6.675 0.005 2 249 . 26 GLN HE22 H 7.373 0.005 2 250 . 26 GLN C C 175.356 0.005 1 251 . 27 ALA N N 121.651 0.005 1 252 . 27 ALA H H 8.452 0.005 1 253 . 27 ALA CA C 52.657 0.005 1 254 . 27 ALA HA H 4.285 0.005 1 255 . 27 ALA CB C 19.900 0.005 1 256 . 27 ALA HB H 1.420 0.005 1 257 . 27 ALA C C 178.156 0.005 1 258 . 28 SER N N 112.889 0.005 1 259 . 28 SER H H 8.068 0.005 1 260 . 28 SER CA C 59.372 0.005 1 261 . 28 SER HA H 4.200 0.005 1 262 . 28 SER CB C 63.820 0.005 1 263 . 28 SER HB3 H 3.504 0.005 1 264 . 28 SER HB2 H 3.504 0.005 1 265 . 28 SER C C 174.317 0.005 1 266 . 29 HIS N N 113.780 0.005 1 267 . 29 HIS H H 8.298 0.005 1 268 . 29 HIS CA C 55.660 0.005 1 269 . 29 HIS HA H 4.965 0.005 1 270 . 29 HIS HB3 H 2.650 0.005 2 271 . 29 HIS HB2 H 3.257 0.005 2 272 . 29 HIS HD2 H 7.430 0.005 1 273 . 29 HIS HE1 H 8.750 0.005 1 274 . 29 HIS C C 173.690 0.005 1 275 . 30 VAL N N 119.422 0.005 1 276 . 30 VAL H H 7.652 0.005 1 277 . 30 VAL CA C 60.780 0.005 1 278 . 30 VAL HA H 4.960 0.005 1 279 . 30 VAL CB C 33.600 0.005 1 280 . 30 VAL HB H 1.776 0.005 1 281 . 30 VAL CG2 C 21.500 0.005 1 282 . 30 VAL HG2 H 0.750 0.005 2 283 . 30 VAL CG1 C 21.900 0.005 1 284 . 30 VAL HG1 H 0.970 0.005 2 285 . 30 VAL C C 176.833 0.005 1 286 . 31 SER N N 126.680 0.005 1 287 . 31 SER H H 9.902 0.005 1 288 . 31 SER CA C 58.897 0.005 1 289 . 31 SER HA H 4.494 0.005 1 290 . 31 SER CB C 64.790 0.005 1 291 . 31 SER HB3 H 3.990 0.005 2 292 . 31 SER HB2 H 4.260 0.005 2 293 . 31 SER C C 174.521 0.005 1 294 . 32 ALA N N 125.300 0.005 1 295 . 32 ALA H H 8.874 0.005 1 296 . 32 ALA CA C 55.943 0.005 1 297 . 32 ALA HA H 4.045 0.005 1 298 . 32 ALA CB C 18.110 0.005 1 299 . 32 ALA HB H 1.482 0.005 1 300 . 32 ALA C C 180.510 0.005 1 301 . 33 LYS N N 116.700 0.005 1 302 . 33 LYS H H 8.308 0.005 1 303 . 33 LYS CA C 59.141 0.005 1 304 . 33 LYS HA H 4.115 0.005 1 305 . 33 LYS CB C 31.900 0.005 1 306 . 33 LYS HB3 H 1.794 0.005 2 307 . 33 LYS HB2 H 1.883 0.005 2 308 . 33 LYS CG C 24.700 0.005 1 309 . 33 LYS HG3 H 1.500 0.005 1 310 . 33 LYS HG2 H 1.500 0.005 1 311 . 33 LYS CD C 28.900 0.005 1 312 . 33 LYS HD3 H 1.695 0.005 1 313 . 33 LYS HD2 H 1.695 0.005 1 314 . 33 LYS HE3 H 2.979 0.005 1 315 . 33 LYS HE2 H 2.979 0.005 1 316 . 33 LYS C C 179.414 0.005 1 317 . 34 THR N N 121.100 0.005 1 318 . 34 THR H H 7.809 0.005 1 319 . 34 THR CA C 66.806 0.005 1 320 . 34 THR HA H 3.789 0.005 1 321 . 34 THR CB C 67.300 0.005 1 322 . 34 THR HB H 4.240 0.005 1 323 . 34 THR CG2 C 24.400 0.005 1 324 . 34 THR HG2 H 1.018 0.005 1 325 . 34 THR C C 175.709 0.005 1 326 . 35 ARG N N 123.200 0.005 1 327 . 35 ARG H H 8.679 0.005 1 328 . 35 ARG CA C 60.973 0.005 1 329 . 35 ARG HA H 3.760 0.005 1 330 . 35 ARG CB C 29.700 0.005 1 331 . 35 ARG HB3 H 1.854 0.005 1 332 . 35 ARG HB2 H 1.854 0.005 1 333 . 35 ARG CG C 27.950 0.005 1 334 . 35 ARG HG3 H 1.510 0.005 1 335 . 35 ARG HG2 H 1.510 0.005 1 336 . 35 ARG CD C 44.000 0.005 1 337 . 35 ARG HD3 H 3.240 0.005 1 338 . 35 ARG HD2 H 3.240 0.005 1 339 . 35 ARG NE N 89.000 0.005 1 340 . 35 ARG HE H 7.010 0.005 1 341 . 35 ARG C C 178.003 0.005 1 342 . 36 GLU N N 117.571 0.005 1 343 . 36 GLU H H 8.179 0.005 1 344 . 36 GLU CA C 59.829 0.005 1 345 . 36 GLU HA H 4.010 0.005 1 346 . 36 GLU CB C 29.700 0.005 1 347 . 36 GLU HB3 H 2.130 0.005 1 348 . 36 GLU HB2 H 2.130 0.005 1 349 . 36 GLU CG C 36.400 0.005 1 350 . 36 GLU HG3 H 2.250 0.005 2 351 . 36 GLU HG2 H 2.461 0.005 2 352 . 36 GLU C C 179.376 0.005 1 353 . 37 LYS N N 120.062 0.005 1 354 . 37 LYS H H 7.694 0.005 1 355 . 37 LYS CA C 59.709 0.005 1 356 . 37 LYS HA H 4.260 0.005 1 357 . 37 LYS CB C 32.800 0.005 1 358 . 37 LYS HB3 H 1.980 0.005 2 359 . 37 LYS HB2 H 2.070 0.005 2 360 . 37 LYS CG C 24.800 0.005 1 361 . 37 LYS HG3 H 1.510 0.005 2 362 . 37 LYS HG2 H 1.670 0.005 2 363 . 37 LYS CD C 29.700 0.005 1 364 . 37 LYS HD3 H 1.792 0.005 1 365 . 37 LYS HD2 H 1.792 0.005 1 366 . 37 LYS HE3 H 2.970 0.005 1 367 . 37 LYS HE2 H 2.970 0.005 1 368 . 37 LYS C C 179.752 0.005 1 369 . 38 VAL N N 120.731 0.005 1 370 . 38 VAL H H 8.162 0.005 1 371 . 38 VAL CA C 67.442 0.005 1 372 . 38 VAL HA H 3.443 0.005 1 373 . 38 VAL CB C 31.850 0.005 1 374 . 38 VAL HB H 2.170 0.005 1 375 . 38 VAL CG2 C 22.700 0.005 1 376 . 38 VAL HG2 H 0.872 0.005 2 377 . 38 VAL CG1 C 24.300 0.005 1 378 . 38 VAL HG1 H 0.895 0.005 2 379 . 38 VAL C C 177.686 0.005 1 380 . 39 GLU N N 120.326 0.005 1 381 . 39 GLU H H 8.909 0.005 1 382 . 39 GLU CA C 60.534 0.005 1 383 . 39 GLU HA H 4.014 0.005 1 384 . 39 GLU CB C 32.920 0.005 1 385 . 39 GLU HB3 H 2.099 0.005 2 386 . 39 GLU HB2 H 1.960 0.005 2 387 . 39 GLU CG C 37.300 0.005 1 388 . 39 GLU HG3 H 2.090 0.005 2 389 . 39 GLU HG2 H 2.480 0.005 2 390 . 39 GLU CD C 0.000 0.005 1 391 . 39 GLU C C 180.347 0.005 1 392 . 40 ALA N N 122.672 0.005 1 393 . 40 ALA H H 8.372 0.005 1 394 . 40 ALA CA C 55.400 0.005 1 395 . 40 ALA HA H 4.300 0.005 1 396 . 40 ALA CB C 17.900 0.005 1 397 . 40 ALA HB H 1.573 0.005 1 398 . 40 ALA C C 179.721 0.005 1 399 . 41 ALA N N 121.520 0.005 1 400 . 41 ALA H H 7.714 0.005 1 401 . 41 ALA CA C 55.431 0.005 1 402 . 41 ALA HA H 4.136 0.005 1 403 . 41 ALA CB C 20.000 0.005 1 404 . 41 ALA HB H 1.700 0.005 1 405 . 41 ALA C C 179.200 0.005 1 406 . 42 MET N N 115.799 0.005 1 407 . 42 MET H H 8.320 0.005 1 408 . 42 MET CA C 60.810 0.005 1 409 . 42 MET HA H 3.670 0.005 1 410 . 42 MET CB C 37.100 0.005 1 411 . 42 MET HB3 H 2.320 0.005 1 412 . 42 MET HB2 H 2.320 0.005 1 413 . 42 MET CG C 31.800 0.005 1 414 . 42 MET HG3 H 2.790 0.005 1 415 . 42 MET HG2 H 2.790 0.005 1 416 . 42 MET CE C 17.250 0.005 1 417 . 42 MET HE H 1.920 0.005 1 418 . 42 MET C C 178.044 0.005 1 419 . 43 ALA N N 120.341 0.005 1 420 . 43 ALA H H 7.644 0.005 1 421 . 43 ALA CA C 54.870 0.005 1 422 . 43 ALA HA H 4.250 0.005 1 423 . 43 ALA CB C 18.400 0.005 1 424 . 43 ALA HB H 1.550 0.005 1 425 . 43 ALA C C 181.236 0.005 1 426 . 44 GLU N N 120.376 0.005 1 427 . 44 GLU H H 8.517 0.005 1 428 . 44 GLU CA C 59.440 0.005 1 429 . 44 GLU HA H 3.963 0.005 1 430 . 44 GLU CB C 29.600 0.005 1 431 . 44 GLU HB3 H 1.948 0.005 2 432 . 44 GLU HB2 H 2.120 0.005 2 433 . 44 GLU CG C 36.200 0.005 1 434 . 44 GLU HG3 H 2.340 0.005 2 435 . 44 GLU HG2 H 2.410 0.005 2 436 . 44 GLU C C 178.692 0.005 1 437 . 45 LEU N N 114.990 0.005 1 438 . 45 LEU H H 7.728 0.005 1 439 . 45 LEU CA C 54.545 0.005 1 440 . 45 LEU HA H 4.126 0.005 1 441 . 45 LEU CB C 42.470 0.005 1 442 . 45 LEU HB3 H 1.520 0.005 2 443 . 45 LEU HB2 H 1.670 0.005 2 444 . 45 LEU CG C 26.700 0.005 1 445 . 45 LEU HG H 1.215 0.005 1 446 . 45 LEU CD1 C 21.500 0.005 1 447 . 45 LEU HD1 H 0.407 0.005 2 448 . 45 LEU CD2 C 25.600 0.005 1 449 . 45 LEU HD2 H 0.450 0.005 2 450 . 45 LEU C C 176.209 0.005 1 451 . 46 ASN N N 116.657 0.005 1 452 . 46 ASN H H 7.674 0.005 1 453 . 46 ASN CA C 53.930 0.005 1 454 . 46 ASN HA H 4.248 0.005 1 455 . 46 ASN CB C 37.210 0.005 1 456 . 46 ASN HB3 H 2.620 0.005 2 457 . 46 ASN HB2 H 3.127 0.005 2 458 . 46 ASN ND2 N 111.500 0.005 1 459 . 46 ASN HD21 H 7.302 0.005 2 460 . 46 ASN HD22 H 6.615 0.005 2 461 . 46 ASN C C 174.212 0.005 1 462 . 47 TYR N N 116.500 0.005 1 463 . 47 TYR H H 8.118 0.005 1 464 . 47 TYR CA C 60.608 0.005 1 465 . 47 TYR HA H 3.914 0.005 1 466 . 47 TYR CB C 38.820 0.005 1 467 . 47 TYR HB3 H 2.570 0.005 1 468 . 47 TYR HB2 H 2.570 0.005 1 469 . 47 TYR HD1 H 6.750 0.005 1 470 . 47 TYR HE1 H 6.720 0.005 1 471 . 47 TYR HH H 10.203 0.005 1 472 . 47 TYR HE2 H 6.720 0.005 1 473 . 47 TYR HD2 H 6.750 0.005 1 474 . 47 TYR C C 174.580 0.005 1 475 . 48 ILE N N 130.900 0.005 1 476 . 48 ILE H H 7.520 0.005 1 477 . 48 ILE CA C 57.605 0.005 1 478 . 48 ILE HA H 3.950 0.005 1 479 . 48 ILE CB C 41.100 0.005 1 480 . 48 ILE HB H 1.475 0.005 1 481 . 48 ILE CG1 C 26.800 0.005 2 482 . 48 ILE HG13 H 0.932 0.005 1 483 . 48 ILE HG12 H 1.370 0.005 1 484 . 48 ILE CD1 C 12.700 0.005 1 485 . 48 ILE HD1 H 0.750 0.005 1 486 . 48 ILE CG2 C 16.600 0.005 1 487 . 48 ILE HG2 H 0.764 0.005 1 488 . 48 ILE C C 174.526 0.005 1 489 . 49 PRO CA C 62.900 0.005 1 490 . 49 PRO HA H 4.100 0.005 1 491 . 49 PRO HB3 H 1.460 0.005 2 492 . 49 PRO HB2 H 2.040 0.005 2 493 . 49 PRO HG3 H 1.690 0.005 2 494 . 49 PRO HG2 H 1.730 0.005 2 495 . 49 PRO HD3 H 3.120 0.005 2 496 . 49 PRO HD2 H 3.240 0.005 2 497 . 49 PRO C C 176.109 0.005 1 498 . 50 ASN N N 120.900 0.005 1 499 . 50 ASN H H 8.015 0.005 1 500 . 50 ASN CA C 53.324 0.005 1 501 . 50 ASN HA H 4.160 0.005 1 502 . 50 ASN CB C 38.600 0.005 1 503 . 50 ASN HB3 H 2.665 0.005 2 504 . 50 ASN HB2 H 3.175 0.005 2 505 . 50 ASN ND2 N 114.135 0.005 1 506 . 50 ASN HD21 H 6.721 0.005 2 507 . 50 ASN HD22 H 8.110 0.005 2 508 . 50 ASN C C 175.364 0.005 1 509 . 51 ARG N N 127.655 0.005 1 510 . 51 ARG H H 8.239 0.005 1 511 . 51 ARG CA C 58.696 0.005 1 512 . 51 ARG HA H 4.308 0.005 1 513 . 51 ARG CB C 29.800 0.005 1 514 . 51 ARG HB3 H 1.850 0.005 1 515 . 51 ARG HB2 H 1.850 0.005 1 516 . 51 ARG CG C 27.000 0.005 1 517 . 51 ARG HG3 H 1.710 0.005 1 518 . 51 ARG HG2 H 1.710 0.005 1 519 . 51 ARG CD C 43.140 0.005 1 520 . 51 ARG HD3 H 3.184 0.005 1 521 . 51 ARG HD2 H 3.184 0.005 1 522 . 51 ARG NE N 87.300 0.005 1 523 . 51 ARG HE H 7.050 0.005 1 524 . 51 ARG C C 179.737 0.005 1 525 . 52 CYS N N 117.810 0.005 1 526 . 52 CYS H H 8.331 0.005 1 527 . 52 CYS CA C 55.027 0.005 1 528 . 52 CYS HA H 4.750 0.005 1 529 . 52 CYS CB C 31.406 0.005 1 530 . 52 CYS HB3 H 2.695 0.005 2 531 . 52 CYS HB2 H 3.000 0.005 2 532 . 52 CYS C C 176.839 0.005 1 533 . 53 ALA N N 124.000 0.005 1 534 . 53 ALA H H 8.115 0.005 1 535 . 53 ALA CA C 55.521 0.005 1 536 . 53 ALA HA H 3.882 0.005 1 537 . 53 ALA CB C 19.000 0.005 1 538 . 53 ALA HB H 1.862 0.005 1 539 . 53 ALA C C 180.900 0.005 1 540 . 54 GLN N N 114.647 0.005 1 541 . 54 GLN H H 7.648 0.005 1 542 . 54 GLN CA C 60.031 0.005 1 543 . 54 GLN HA H 3.882 0.005 1 544 . 54 GLN CB C 29.996 0.005 1 545 . 54 GLN HB3 H 1.965 0.005 2 546 . 54 GLN HB2 H 1.853 0.005 2 547 . 54 GLN CG C 33.700 0.005 1 548 . 54 GLN HG3 H 2.460 0.005 2 549 . 54 GLN HG2 H 2.560 0.005 2 550 . 54 GLN NE2 N 113.125 0.005 1 551 . 54 GLN HE21 H 6.384 0.005 2 552 . 54 GLN HE22 H 8.027 0.005 2 553 . 54 GLN C C 177.943 0.005 1 554 . 55 GLN N N 119.180 0.005 1 555 . 55 GLN H H 8.280 0.005 1 556 . 55 GLN CA C 59.079 0.005 1 557 . 55 GLN HA H 4.030 0.005 1 558 . 55 GLN CB C 29.100 0.005 1 559 . 55 GLN HB3 H 2.130 0.005 2 560 . 55 GLN HB2 H 2.244 0.005 2 561 . 55 GLN CG C 34.800 0.005 1 562 . 55 GLN HG3 H 2.256 0.005 2 563 . 55 GLN HG2 H 2.474 0.005 2 564 . 55 GLN NE2 N 111.800 0.005 1 565 . 55 GLN HE21 H 6.720 0.005 2 566 . 55 GLN HE22 H 7.258 0.005 2 567 . 55 GLN C C 180.263 0.005 1 568 . 56 LEU N N 122.280 0.005 1 569 . 56 LEU H H 8.185 0.005 1 570 . 56 LEU CA C 58.107 0.005 1 571 . 56 LEU HA H 3.870 0.005 1 572 . 56 LEU CB C 41.992 0.005 1 573 . 56 LEU HB3 H 1.140 0.005 2 574 . 56 LEU HB2 H 1.370 0.005 2 575 . 56 LEU CG C 27.500 0.005 1 576 . 56 LEU HG H 1.280 0.005 1 577 . 56 LEU CD1 C 24.300 0.005 1 578 . 56 LEU HD1 H 0.470 0.005 2 579 . 56 LEU CD2 C 23.600 0.005 1 580 . 56 LEU HD2 H 0.220 0.005 2 581 . 56 LEU C C 177.994 0.005 1 582 . 57 ALA N N 117.197 0.005 1 583 . 57 ALA H H 7.039 0.005 1 584 . 57 ALA CA C 52.982 0.005 1 585 . 57 ALA HA H 4.160 0.005 1 586 . 57 ALA CB C 20.000 0.005 1 587 . 57 ALA HB H 1.593 0.005 1 588 . 57 ALA C C 178.202 0.005 1 589 . 58 GLY N N 104.624 0.005 1 590 . 58 GLY H H 7.547 0.005 1 591 . 58 GLY CA C 45.698 0.005 1 592 . 58 GLY HA3 H 3.810 0.005 2 593 . 58 GLY HA2 H 4.112 0.005 2 594 . 58 GLY C C 174.735 0.005 1 595 . 59 LYS N N 121.341 0.005 1 596 . 59 LYS H H 7.969 0.005 1 597 . 59 LYS CA C 56.196 0.005 1 598 . 59 LYS HA H 4.300 0.005 1 599 . 59 LYS CB C 32.600 0.005 1 600 . 59 LYS HB3 H 1.578 0.005 2 601 . 59 LYS HB2 H 1.727 0.005 2 602 . 59 LYS CG C 24.300 0.005 1 603 . 59 LYS HG3 H 1.403 0.005 1 604 . 59 LYS HG2 H 1.403 0.005 1 605 . 59 LYS CD C 29.500 0.005 1 606 . 59 LYS HD3 H 1.590 0.005 1 607 . 59 LYS HD2 H 1.590 0.005 1 608 . 59 LYS CE C 42.200 0.005 1 609 . 59 LYS HE3 H 2.947 0.005 1 610 . 59 LYS HE2 H 2.947 0.005 1 611 . 59 LYS C C 176.326 0.005 1 612 . 60 GLN N N 122.892 0.005 1 613 . 60 GLN H H 8.365 0.005 1 614 . 60 GLN CA C 55.800 0.005 1 615 . 60 GLN HA H 4.350 0.005 1 616 . 60 GLN CB C 29.800 0.005 1 617 . 60 GLN HB3 H 1.970 0.005 2 618 . 60 GLN HB2 H 2.050 0.005 2 619 . 60 GLN CG C 33.600 0.005 1 620 . 60 GLN HG3 H 2.360 0.005 1 621 . 60 GLN HG2 H 2.360 0.005 1 622 . 60 GLN NE2 N 112.200 0.005 1 623 . 60 GLN HE21 H 6.700 0.005 2 624 . 60 GLN HE22 H 7.400 0.005 2 625 . 61 SER N N 117.700 0.005 1 626 . 61 SER H H 8.228 0.005 1 627 . 61 SER CA C 55.400 0.005 1 628 . 61 SER HA H 4.420 0.005 1 629 . 61 SER CB C 63.700 0.005 1 630 . 61 SER HB3 H 3.750 0.005 1 631 . 61 SER HB2 H 3.750 0.005 1 632 . 62 LEU N N 130.000 0.005 1 633 . 62 LEU H H 7.774 0.005 1 634 . 62 LEU CA C 56.500 0.005 1 635 . 62 LEU HA H 4.130 0.005 1 636 . 62 LEU CB C 43.500 0.005 1 637 . 62 LEU HB3 H 3.740 0.005 1 638 . 62 LEU HB2 H 3.740 0.005 1 639 . 62 LEU CG C 27.200 0.005 1 640 . 62 LEU HG H 1.400 0.005 1 641 . 62 LEU CD1 C 25.200 0.005 1 642 . 62 LEU HD1 H 0.870 0.005 2 643 . 62 LEU CD2 C 23.600 0.005 1 644 . 62 LEU HD2 H 0.830 0.005 2 stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LAC-DNA, chain 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 DG H5' H 3.622 0.005 1 2 . 1 DG H5'' H 3.622 0.005 1 3 . 1 DG H4' H 4.104 0.005 1 4 . 1 DG H3' H 4.755 0.005 1 5 . 1 DG H2' H 2.328 0.005 1 6 . 1 DG H2'' H 2.577 0.005 1 7 . 1 DG H1' H 5.487 0.005 1 8 . 1 DG H8 H 7.736 0.005 1 9 . 2 DA H4' H 4.400 0.005 1 10 . 2 DA H3' H 5.000 0.005 1 11 . 2 DA H2' H 2.690 0.005 1 12 . 2 DA H2'' H 2.950 0.005 1 13 . 2 DA H1' H 5.940 0.005 1 14 . 2 DA H8 H 8.123 0.005 1 15 . 2 DA H2 H 7.368 0.005 1 16 . 3 DA H5'' H 4.100 0.005 1 17 . 3 DA H4' H 4.478 0.005 1 18 . 3 DA H3' H 5.090 0.005 1 19 . 3 DA H2' H 2.290 0.005 1 20 . 3 DA H2'' H 2.660 0.005 1 21 . 3 DA H1' H 6.160 0.005 1 22 . 3 DA H8 H 8.002 0.005 1 23 . 3 DA H2 H 7.630 0.005 1 24 . 4 DT H3' H 4.920 0.005 1 25 . 4 DT H2' H 1.760 0.005 1 26 . 4 DT H2'' H 2.770 0.005 1 27 . 4 DT H1' H 5.808 0.005 1 28 . 4 DT H3 H 13.820 0.005 1 29 . 4 DT H71 H 0.663 0.005 1 30 . 4 DT H72 H 0.663 0.005 1 31 . 4 DT H73 H 0.663 0.005 1 32 . 4 DT H6 H 6.435 0.005 1 33 . 5 DT H4' H 3.920 0.005 1 34 . 5 DT H3' H 4.810 0.005 1 35 . 5 DT H2' H 2.050 0.005 1 36 . 5 DT H2'' H 2.360 0.005 1 37 . 5 DT H1' H 5.930 0.005 1 38 . 5 DT H3 H 13.610 0.005 1 39 . 5 DT H71 H 1.428 0.005 1 40 . 5 DT H72 H 1.428 0.005 1 41 . 5 DT H73 H 1.428 0.005 1 42 . 5 DT H6 H 7.350 0.005 1 43 . 6 DG H3' H 4.934 0.005 1 44 . 6 DG H2' H 2.240 0.005 1 45 . 6 DG H2'' H 2.700 0.005 1 46 . 6 DG H1' H 5.959 0.005 1 47 . 6 DG H8 H 7.540 0.005 1 48 . 6 DG H1 H 12.105 0.005 1 49 . 7 DT H4' H 4.240 0.005 1 50 . 7 DT H3' H 4.950 0.005 1 51 . 7 DT H2' H 2.090 0.005 1 52 . 7 DT H2'' H 2.410 0.005 1 53 . 7 DT H1' H 5.810 0.005 1 54 . 7 DT H3 H 12.950 0.005 1 55 . 7 DT H71 H 0.689 0.005 1 56 . 7 DT H72 H 0.689 0.005 1 57 . 7 DT H73 H 0.689 0.005 1 58 . 7 DT H6 H 6.967 0.005 1 59 . 8 DG H3' H 4.890 0.005 1 60 . 8 DG H2' H 2.670 0.005 1 61 . 8 DG H2'' H 2.950 0.005 1 62 . 8 DG H1' H 5.987 0.005 1 63 . 8 DG H8 H 7.896 0.005 1 64 . 8 DG H21 H 7.450 0.005 1 65 . 8 DG H22 H 7.450 0.005 1 66 . 8 DG H1 H 12.530 0.005 1 67 . 9 DA H3' H 4.930 0.005 1 68 . 9 DA H2' H 2.290 0.005 1 69 . 9 DA H2'' H 2.710 0.005 1 70 . 9 DA H1' H 5.840 0.005 1 71 . 9 DA H8 H 7.680 0.005 1 72 . 9 DA H2 H 7.560 0.005 1 73 . 10 DG H2' H 2.250 0.005 1 74 . 10 DG H2'' H 2.250 0.005 1 75 . 10 DG H1' H 5.540 0.005 1 76 . 10 DG H8 H 7.320 0.005 1 77 . 10 DG H1 H 13.050 0.005 1 78 . 11 DC H4' H 3.901 0.005 1 79 . 11 DC H3' H 4.810 0.005 1 80 . 11 DC H2' H 1.190 0.005 1 81 . 11 DC H2'' H 2.170 0.005 1 82 . 11 DC H1' H 6.317 0.005 1 83 . 11 DC H41 H 5.500 0.005 2 84 . 11 DC H42 H 8.060 0.005 2 85 . 11 DC H5 H 5.355 0.005 1 86 . 11 DC H6 H 6.740 0.005 1 87 . 12 DG H4' H 3.970 0.005 1 88 . 12 DG H3' H 4.960 0.005 1 89 . 12 DG H2' H 2.150 0.005 1 90 . 12 DG H2'' H 2.500 0.005 1 91 . 12 DG H1' H 6.140 0.005 1 92 . 12 DG H8 H 8.180 0.005 1 93 . 12 DG H21 H 5.350 0.005 2 94 . 12 DG H22 H 8.060 0.005 2 95 . 12 DG H1 H 13.050 0.005 1 96 . 13 DG H5' H 3.950 0.005 1 97 . 13 DG H5'' H 4.050 0.005 1 98 . 13 DG H4' H 4.040 0.005 1 99 . 13 DG H3' H 4.812 0.005 1 100 . 13 DG H2' H 2.070 0.005 1 101 . 13 DG H2'' H 2.380 0.005 1 102 . 13 DG H1' H 5.580 0.005 1 103 . 13 DG H8 H 8.050 0.005 1 104 . 13 DG H21 H 5.210 0.005 2 105 . 13 DG H22 H 8.150 0.005 2 106 . 13 DG H1 H 13.350 0.005 1 107 . 14 DA H5' H 3.750 0.005 1 108 . 14 DA H5'' H 3.566 0.005 1 109 . 14 DA H4' H 4.140 0.005 1 110 . 14 DA H3' H 4.830 0.005 1 111 . 14 DA H2' H 2.198 0.005 1 112 . 14 DA H2'' H 2.914 0.005 1 113 . 14 DA H1' H 6.170 0.005 1 114 . 14 DA H8 H 8.181 0.005 1 115 . 14 DA H2 H 7.300 0.005 1 116 . 15 DT H3' H 4.950 0.005 1 117 . 15 DT H2' H 2.036 0.005 1 118 . 15 DT H2'' H 2.362 0.005 1 119 . 15 DT H1' H 5.630 0.005 1 120 . 15 DT H3 H 4.791 0.005 1 121 . 15 DT H71 H 1.282 0.005 1 122 . 15 DT H72 H 1.282 0.005 1 123 . 15 DT H73 H 1.282 0.005 1 124 . 15 DT H6 H 6.937 0.005 1 125 . 16 DA H4' H 4.450 0.005 1 126 . 16 DA H3' H 4.880 0.005 1 127 . 16 DA H2' H 2.680 0.005 1 128 . 16 DA H2'' H 2.850 0.005 1 129 . 16 DA H1' H 6.140 0.005 1 130 . 16 DA H8 H 7.920 0.005 1 131 . 16 DA H2 H 7.580 0.005 1 132 . 17 DA H3' H 4.860 0.005 1 133 . 17 DA H2' H 2.550 0.005 1 134 . 17 DA H2'' H 2.960 0.005 1 135 . 17 DA H1' H 6.230 0.005 1 136 . 17 DA H8 H 7.950 0.005 1 137 . 17 DA H2 H 7.340 0.005 1 138 . 18 DC H3' H 4.790 0.005 1 139 . 18 DC H2' H 2.140 0.005 1 140 . 18 DC H2'' H 2.350 0.005 1 141 . 18 DC H1' H 5.950 0.005 1 142 . 18 DC H5 H 5.460 0.005 1 143 . 18 DC H6 H 7.450 0.005 1 144 . 19 DA H3' H 4.980 0.005 1 145 . 19 DA H2' H 2.340 0.005 1 146 . 19 DA H2'' H 2.880 0.005 1 147 . 19 DA H1' H 6.210 0.005 1 148 . 19 DA H8 H 7.910 0.005 1 149 . 20 DA H3' H 4.940 0.005 1 150 . 20 DA H2' H 2.555 0.005 1 151 . 20 DA H2'' H 2.883 0.005 1 152 . 20 DA H1' H 6.194 0.005 1 153 . 20 DA H8 H 8.090 0.005 1 154 . 21 DT H2' H 2.025 0.005 1 155 . 21 DT H2'' H 2.526 0.005 1 156 . 21 DT H1' H 5.850 0.005 1 157 . 21 DT H71 H 1.252 0.005 1 158 . 21 DT H72 H 1.252 0.005 1 159 . 21 DT H73 H 1.252 0.005 1 160 . 21 DT H6 H 7.140 0.005 1 161 . 22 DT H4' H 4.150 0.005 1 162 . 22 DT H3' H 4.810 0.005 1 163 . 22 DT H2' H 2.220 0.005 1 164 . 22 DT H2'' H 2.460 0.005 1 165 . 22 DT H1' H 6.190 0.005 1 166 . 22 DT H71 H 1.608 0.005 1 167 . 22 DT H72 H 1.608 0.005 1 168 . 22 DT H73 H 1.608 0.005 1 169 . 22 DT H6 H 7.432 0.005 1 170 . 23 DT H2' H 2.220 0.005 1 171 . 23 DT H2'' H 2.220 0.005 1 172 . 23 DT H1' H 6.040 0.005 1 stop_ save_ save_chemical_shift_set_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LAC-DNA, chain 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 . 1 DA H3' H 4.920 0.005 1 2 . 1 DA H2' H 2.450 0.005 1 3 . 1 DA H2'' H 2.580 0.005 1 4 . 1 DA H1' H 5.790 0.005 1 5 . 1 DA H8 H 7.820 0.005 1 6 . 2 DA H3' H 6.040 0.005 1 7 . 2 DA H2' H 2.700 0.005 1 8 . 2 DA H2'' H 3.050 0.005 1 9 . 2 DA H1' H 5.820 0.005 1 10 . 2 DA H8 H 8.180 0.005 1 11 . 3 DA H3' H 4.970 0.005 1 12 . 3 DA H2' H 2.275 0.005 1 13 . 3 DA H2'' H 2.662 0.005 1 14 . 3 DA H1' H 6.167 0.005 1 15 . 3 DA H8 H 8.016 0.005 1 16 . 4 DT H4' H 4.160 0.005 1 17 . 4 DT H3' H 4.817 0.005 1 18 . 4 DT H2' H 1.820 0.005 1 19 . 4 DT H2'' H 2.650 0.005 1 20 . 4 DT H1' H 5.800 0.005 1 21 . 4 DT H3 H 13.860 0.005 1 22 . 4 DT H71 H 0.810 0.005 1 23 . 4 DT H72 H 0.810 0.005 1 24 . 4 DT H73 H 0.810 0.005 1 25 . 4 DT H6 H 6.456 0.005 1 26 . 5 DT H3' H 4.720 0.005 1 27 . 5 DT H2' H 2.110 0.005 1 28 . 5 DT H2'' H 2.420 0.005 1 29 . 5 DT H1' H 5.953 0.005 1 30 . 5 DT H3 H 13.570 0.005 1 31 . 5 DT H71 H 1.442 0.005 1 32 . 5 DT H72 H 1.442 0.005 1 33 . 5 DT H73 H 1.442 0.005 1 34 . 5 DT H6 H 7.531 0.005 1 35 . 6 DG H3' H 4.910 0.005 1 36 . 6 DG H2' H 2.324 0.005 1 37 . 6 DG H2'' H 2.813 0.005 1 38 . 6 DG H1' H 5.830 0.005 1 39 . 6 DG H8 H 7.290 0.005 1 40 . 6 DG H1 H 12.200 0.005 1 41 . 7 DT H3' H 4.890 0.005 1 42 . 7 DT H2' H 2.380 0.005 1 43 . 7 DT H2'' H 2.740 0.005 1 44 . 7 DT H1' H 5.920 0.005 1 45 . 7 DT H3 H 13.100 0.005 1 46 . 7 DT H71 H 1.075 0.005 1 47 . 7 DT H72 H 1.075 0.005 1 48 . 7 DT H73 H 1.075 0.005 1 49 . 7 DT H6 H 7.100 0.005 1 50 . 8 DT H3' H 4.980 0.005 1 51 . 8 DT H2' H 1.940 0.005 1 52 . 8 DT H2'' H 2.560 0.005 1 53 . 8 DT H1' H 5.780 0.005 1 54 . 8 DT H3 H 12.830 0.005 1 55 . 8 DT H71 H 1.694 0.005 1 56 . 8 DT H72 H 1.694 0.005 1 57 . 8 DT H73 H 1.694 0.005 1 58 . 8 DT H6 H 7.354 0.005 1 59 . 9 DA H3' H 4.870 0.005 1 60 . 9 DA H2' H 2.513 0.005 1 61 . 9 DA H2'' H 2.814 0.005 1 62 . 9 DA H1' H 6.136 0.005 1 63 . 9 DA H8 H 8.042 0.005 1 64 . 9 DA H2 H 7.530 0.005 1 65 . 10 DT H4' H 4.160 0.005 1 66 . 10 DT H3' H 4.720 0.005 1 67 . 10 DT H2' H 1.940 0.005 1 68 . 10 DT H2'' H 2.240 0.005 1 69 . 10 DT H1' H 5.960 0.005 1 70 . 10 DT H3 H 13.400 0.005 1 71 . 10 DT H71 H 1.309 0.005 1 72 . 10 DT H72 H 1.309 0.005 1 73 . 10 DT H73 H 1.309 0.005 1 74 . 10 DT H6 H 7.086 0.005 1 75 . 11 DC H2' H 1.720 0.005 1 76 . 11 DC H2'' H 1.970 0.005 1 77 . 11 DC H1' H 6.050 0.005 1 78 . 11 DC H41 H 5.430 0.005 2 79 . 11 DC H42 H 6.890 0.005 2 80 . 11 DC H5 H 5.350 0.005 1 81 . 11 DC H6 H 6.780 0.005 1 82 . 12 DC H5' H 4.180 0.005 1 83 . 12 DC H5'' H 4.180 0.005 1 84 . 12 DC H4' H 3.975 0.005 1 85 . 12 DC H3' H 4.736 0.005 1 86 . 12 DC H2' H 1.020 0.005 1 87 . 12 DC H2'' H 1.930 0.005 1 88 . 12 DC H1' H 6.200 0.005 1 89 . 12 DC H41 H 5.550 0.005 2 90 . 12 DC H42 H 7.950 0.005 2 91 . 12 DC H5 H 5.426 0.005 1 92 . 12 DC H6 H 6.735 0.005 1 93 . 13 DG H4' H 4.120 0.005 1 94 . 13 DG H3' H 4.865 0.005 1 95 . 13 DG H2' H 2.110 0.005 1 96 . 13 DG H2'' H 2.810 0.005 1 97 . 13 DG H1' H 5.850 0.005 1 98 . 13 DG H8 H 8.062 0.005 1 99 . 13 DG H21 H 5.260 0.005 2 100 . 13 DG H22 H 8.100 0.005 2 101 . 13 DG H1 H 13.270 0.005 1 102 . 14 DC H5' H 3.980 0.005 1 103 . 14 DC H5'' H 3.980 0.005 1 104 . 14 DC H4' H 3.656 0.005 1 105 . 14 DC H3' H 4.104 0.005 1 106 . 14 DC H2' H 2.000 0.005 1 107 . 14 DC H2'' H 2.120 0.005 1 108 . 14 DC H1' H 5.486 0.005 1 109 . 14 DC H41 H 6.040 0.005 2 110 . 14 DC H42 H 7.890 0.005 2 111 . 14 DC H5 H 4.860 0.005 1 112 . 14 DC H6 H 6.910 0.005 1 113 . 15 DT H5' H 4.020 0.005 1 114 . 15 DT H5'' H 4.020 0.005 1 115 . 15 DT H4' H 3.800 0.005 1 116 . 15 DT H3' H 4.790 0.005 1 117 . 15 DT H2' H 2.080 0.005 1 118 . 15 DT H2'' H 2.610 0.005 1 119 . 15 DT H1' H 5.960 0.005 1 120 . 15 DT H3 H 13.250 0.005 1 121 . 15 DT H71 H 1.553 0.005 1 122 . 15 DT H72 H 1.553 0.005 1 123 . 15 DT H73 H 1.553 0.005 1 124 . 15 DT H6 H 7.350 0.005 1 125 . 16 DC H4' H 4.050 0.005 1 126 . 16 DC H3' H 4.760 0.005 1 127 . 16 DC H2' H 1.450 0.005 1 128 . 16 DC H2'' H 2.100 0.005 1 129 . 16 DC H1' H 5.760 0.005 1 130 . 16 DC H41 H 6.540 0.005 2 131 . 16 DC H42 H 8.340 0.005 2 132 . 16 DC H5 H 5.790 0.005 1 133 . 16 DC H6 H 7.320 0.005 1 134 . 17 DA H4' H 4.290 0.005 1 135 . 17 DA H3' H 4.960 0.005 1 136 . 17 DA H2' H 2.590 0.005 1 137 . 17 DA H2'' H 2.810 0.005 1 138 . 17 DA H1' H 6.170 0.005 1 139 . 17 DA H8 H 8.140 0.005 1 140 . 17 DA H2 H 7.580 0.005 1 141 . 18 DC H4' H 4.030 0.005 1 142 . 18 DC H3' H 4.780 0.005 1 143 . 18 DC H2' H 1.980 0.005 1 144 . 18 DC H2'' H 2.310 0.005 1 145 . 18 DC H1' H 5.280 0.005 1 146 . 18 DC H41 H 6.410 0.005 2 147 . 18 DC H42 H 7.770 0.005 2 148 . 18 DC H5 H 5.350 0.005 1 149 . 18 DC H6 H 7.350 0.005 1 150 . 19 DA H4' H 4.280 0.005 1 151 . 19 DA H3' H 4.990 0.005 1 152 . 19 DA H2' H 2.620 0.005 1 153 . 19 DA H2'' H 2.980 0.005 1 154 . 19 DA H1' H 5.910 0.005 1 155 . 19 DA H8 H 8.070 0.005 1 156 . 19 DA H2 H 6.520 0.005 1 157 . 20 DA H4' H 4.240 0.005 1 158 . 20 DA H3' H 4.920 0.005 1 159 . 20 DA H2' H 2.430 0.005 1 160 . 20 DA H2'' H 2.920 0.005 1 161 . 20 DA H1' H 6.130 0.005 1 162 . 20 DA H8 H 8.008 0.005 1 163 . 20 DA H2 H 7.450 0.005 1 164 . 21 DT H4' H 4.190 0.005 1 165 . 21 DT H3' H 4.840 0.005 1 166 . 21 DT H2' H 1.940 0.005 1 167 . 21 DT H2'' H 2.470 0.005 1 168 . 21 DT H1' H 5.830 0.005 1 169 . 21 DT H3 H 13.670 0.005 1 170 . 21 DT H71 H 1.219 0.005 1 171 . 21 DT H72 H 1.219 0.005 1 172 . 21 DT H73 H 1.219 0.005 1 173 . 21 DT H6 H 7.096 0.005 1 174 . 22 DT H2' H 2.140 0.005 1 175 . 22 DT H2'' H 2.510 0.005 1 176 . 22 DT H1' H 6.130 0.005 1 177 . 22 DT H71 H 1.570 0.005 1 178 . 22 DT H72 H 1.570 0.005 1 179 . 22 DT H73 H 1.570 0.005 1 180 . 22 DT H6 H 7.350 0.005 1 181 . 23 DC H4' H 4.030 0.005 1 182 . 23 DC H2' H 2.230 0.005 1 183 . 23 DC H2'' H 2.230 0.005 1 184 . 23 DC H1' H 6.250 0.005 1 185 . 23 DC H5 H 5.780 0.005 1 186 . 23 DC H6 H 7.620 0.005 1 stop_ save_