data_4813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of lac repressor HP62-DNA complex ; _BMRB_accession_number 4813 _BMRB_flat_file_name bmr4813.str _Entry_type new _Submission_date 2000-08-22 _Accession_date 2000-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spronk C. A.E.M. . 2 Bonvin A. M.J.J. . 3 Radha P. K. . 4 Melacini G. . . 5 Boelens R. . . 6 Kaptein R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 513 "13C chemical shifts" 169 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2000-11-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Solution Structure of Lac Repressor Headpiece 62 Complexed to a Symmetrical Lac Operator ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spronk C. A.E.M. . 2 Bonvin A. M.J.J. . 3 Radha P. K. . 4 Melacini G. . . 5 Boelens R. . . 6 Kaptein R. . . stop_ _Journal_abbreviation Structure _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1483 _Page_last 1492 _Year 1999 _Details . loop_ _Keyword 'TRANSCRIPTION REGULATION' 'LAC OPERON' 'LAC REPRESSOR' HEADPIECE 'LAC OPERATOR' stop_ save_ ################################## # Molecular system description # ################################## save_Lac _Saveframe_category molecular_system _Mol_system_name 'LAC REPRESSOR HP62/DNA COMPLEX' _Abbreviation_common Lac _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LAC REPRESSOR HP62 A' $HP62 'LAC REPRESSOR HP62 B' $HP62 'LAC OPERATOR C' $Osym 'LAC OPERATOR D' $Osym stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'LAC REPRESSOR HP62 A' 1 'LAC REPRESSOR HP62 B' 2 'LAC OPERATOR C' 2 'LAC OPERATOR D' stop_ loop_ _Biological_function 'Transcriptional repressor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HP62 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'LAC REPRESSOR' _Name_variant 'Headpiece 62' _Abbreviation_common HP62 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MKPVTLYDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRVAQQLAGKQ 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 VAL 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 60 100.00 100.00 4.59e-34 BMRB 127 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 BMRB 1494 "lac repressor headpiece" 90.32 56 100.00 100.00 5.64e-31 BMRB 1552 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 BMRB 2956 "lac repressor headpiece" 90.32 56 98.21 98.21 6.99e-30 BMRB 32 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 BMRB 5345 "lactose repressor-operator" 100.00 62 98.39 98.39 5.60e-35 BMRB 5791 "Lactose operon repressor" 100.00 62 98.39 98.39 5.60e-35 BMRB 661 "lac repressor headpiece" 96.77 60 100.00 100.00 4.59e-34 BMRB 736 "lac repressor headpiece" 90.32 56 100.00 100.00 5.64e-31 BMRB 848 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 BMRB 849 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 BMRB 96 "lac repressor headpiece" 82.26 51 100.00 100.00 1.68e-27 PDB 1CJG "Nmr Structure Of Lac Repressor Hp62-Dna Complex" 100.00 62 100.00 100.00 1.77e-35 PDB 1EFA "Crystal Structure Of The Lac Repressor Dimer Bound To Operator And The Anti-Inducer Onpf" 100.00 333 100.00 100.00 3.82e-33 PDB 1JWL "Structure Of The Dimeric Lac RepressorOPERATOR O1ONPF Complex" 100.00 333 100.00 100.00 3.82e-33 PDB 1JYE "Structure Of A Dimeric Lac Repressor With C-Terminal Deletion And K84l Substitution" 100.00 349 100.00 100.00 3.87e-33 PDB 1JYF "Structure Of The Dimeric Lac Repressor With An 11-Residue C-Terminal Deletion" 100.00 349 100.00 100.00 3.99e-33 PDB 1L1M "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O1" 100.00 62 98.39 98.39 5.60e-35 PDB 1LBG "Lactose Operon Repressor Bound To 21-Base Pair Symmetric Operator Dna, Alpha Carbons Only" 100.00 360 100.00 100.00 4.96e-33 PDB 1LBH "Intact Lactose Operon Repressor With Gratuitous Inducer Iptg" 100.00 360 100.00 100.00 4.96e-33 PDB 1LBI "Lac Repressor" 100.00 360 100.00 100.00 4.96e-33 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 1.68e-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 1.68e-27 PDB 1LQC "Lac Repressor Headpiece (Residues 1-56), Nmr, 32 Structures" 90.32 56 100.00 100.00 5.64e-31 PDB 1OSL "Solution Structure Of A Dimeric Lactose Dna-Binding Domain Complexed To A Nonspecific Dna Sequence" 100.00 62 98.39 98.39 5.60e-35 PDB 2KEI "Refined Solution Structure Of A Dimer Of Lac Repressor Dna- Binding Domain Complexed To Its Natural Operator O1" 100.00 62 98.39 98.39 5.60e-35 PDB 2KEJ "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O2" 100.00 62 98.39 98.39 5.60e-35 PDB 2KEK "Solution Structure Of A Dimer Of Lac Repressor Dna-Binding Domain Complexed To Its Natural Operator O3" 100.00 62 98.39 98.39 5.60e-35 PDB 2PE5 "Crystal Structure Of The Lac Repressor Bound To Onpg In Repressed State" 98.39 330 98.36 98.36 2.70e-31 PDB 3EDC "Crystal Structure Of A 1.6-Hexanediol Bound Tetrameric Form Of Escherichia Coli Lac-Repressor Refined To 2.1 Resolution" 100.00 360 100.00 100.00 5.28e-33 DBJ BAB20667 "LacI [Cloning vector pCA24N]" 100.00 360 100.00 100.00 5.28e-33 DBJ BAB33821 "transcriptional repressor of the lac operon [Escherichia coli O157:H7 str. Sakai]" 100.00 360 100.00 100.00 5.07e-33 DBJ BAD00175 "LacI repressor protein [Cloning vector pGETS109]" 100.00 360 100.00 100.00 4.96e-33 DBJ BAD20286 "lactose repressor [Expression vector pCop-H1]" 100.00 360 100.00 100.00 5.28e-33 DBJ BAD20288 "lactose repressor [Expression vector pCop-H2]" 100.00 360 100.00 100.00 5.28e-33 EMBL CAA07594 "lac repressor [Cloning vector pEH1]" 100.00 360 100.00 100.00 5.01e-33 EMBL CAA07597 "lac repressor [Cloning vector pEH3]" 100.00 360 100.00 100.00 5.01e-33 EMBL CAA11118 "lacI [synthetic construct]" 100.00 360 100.00 100.00 5.28e-33 EMBL CAA11119 "lacI [synthetic construct]" 100.00 360 100.00 100.00 5.28e-33 EMBL CAA11120 "lacI [synthetic construct]" 100.00 360 100.00 100.00 5.28e-33 GB AAA24052 "lac repressor protein (gtg start codon) [Escherichia coli]" 100.00 360 100.00 100.00 5.01e-33 GB AAA56744 "lac repressor protein [unidentified cloning vector]" 100.00 360 100.00 100.00 5.28e-33 GB AAA56768 "lac operon repressor [Cloning vector pSIT]" 100.00 360 100.00 100.00 5.01e-33 GB AAA57088 "lac repressor [unidentified cloning vector]" 100.00 360 100.00 100.00 5.28e-33 GB AAA57091 "lac repressor [unidentified cloning vector]" 100.00 360 100.00 100.00 5.28e-33 REF NP_286086 "lac repressor [Escherichia coli O157:H7 str. EDL933]" 100.00 360 100.00 100.00 4.76e-33 REF NP_308425 "lac repressor [Escherichia coli O157:H7 str. Sakai]" 100.00 363 98.39 100.00 3.66e-32 REF NP_414879 "lactose-inducible lac operon transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 360 100.00 100.00 5.28e-33 REF WP_000248559 "lac repressor [Escherichia sp. TW11588]" 100.00 363 98.39 100.00 3.78e-32 REF WP_000248563 "lac repressor [Escherichia coli]" 100.00 363 98.39 100.00 3.85e-32 SP P03023 "RecName: Full=Lactose operon repressor [Escherichia coli K-12]" 100.00 360 100.00 100.00 5.28e-33 stop_ save_ save_Osym _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'LAC OPERATOR' _Name_variant 'Symmetrical operator' _Abbreviation_common Osym _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 22 _Mol_residue_sequence ; GAATTGTGAGCGCTCACAAT TC ; 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 DC 14 DT 15 DC 16 DA 17 DC 18 DA 19 DA 20 DT 21 DT 22 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 _Gene_mnemonic $HP62 . 562 Eubacteria . Escherichia coli LacI $Osym . 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 $HP62 'recombinant technology' . . . DH9 'PGP1-2, PET-HP62' $Osym 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_typical_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HP62 1.5 mM '[U-100% 13C; U-100% 15N]' $Osym 1.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task REFINEMENT 'STRUCTURE CALCULATION' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMXT _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_TIME-SHARED_13C-15N_DOUBLE-HALF_FILTERED_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'TIME-SHARED 13C-15N DOUBLE-HALF FILTERED NOESY' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCA(CO)NNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label . save_ save_H(C)CH-DIPSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-DIPSY _Sample_label . save_ save_(H)CCH-DIPSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-DIPSY _Sample_label . save_ save_HC(C)H-DIPSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-DIPSY _Sample_label . save_ save_1H-15N_NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-13C_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_1H-15N_HMQC-NOESY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'TIME-SHARED 13C-15N DOUBLE-HALF FILTERED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-DIPSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-DIPSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-DIPSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-NOESY-HSQC' _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 6.1 0.1 n/a temperature 315 1 K 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 . . . . 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 $typical_sample stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LAC REPRESSOR HP62 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 HA H 4.500 0.01 1 2 . 3 PRO HB2 H 1.904 0.01 2 3 . 3 PRO HB3 H 2.367 0.01 2 4 . 3 PRO HG2 H 2.004 0.01 2 5 . 3 PRO HG3 H 2.123 0.01 2 6 . 3 PRO HD2 H 3.742 0.01 2 7 . 3 PRO HD3 H 3.875 0.01 2 8 . 4 VAL H H 8.134 0.01 1 9 . 4 VAL HA H 4.322 0.01 1 10 . 4 VAL HB H 2.186 0.01 1 11 . 4 VAL HG1 H 1.085 0.01 1 12 . 4 VAL HG2 H 1.153 0.01 1 13 . 4 VAL CA C 62.551 0.2 1 14 . 4 VAL CB C 32.917 0.2 1 15 . 4 VAL CG1 C 22.343 0.2 1 16 . 4 VAL CG2 C 20.846 0.2 1 17 . 4 VAL N N 119.998 0.2 1 18 . 5 THR H H 9.602 0.01 1 19 . 5 THR HA H 5.181 0.01 1 20 . 5 THR HB H 4.843 0.01 1 21 . 5 THR HG2 H 1.547 0.01 1 22 . 5 THR CA C 60.51 0.2 1 23 . 5 THR CB C 73.84 0.2 1 24 . 5 THR CG2 C 21.200 0.2 1 25 . 5 THR N N 117.781 0.2 1 26 . 6 LEU H H 10.057 0.01 1 27 . 6 LEU HA H 3.357 0.01 1 28 . 6 LEU HB2 H 1.575 0.01 1 29 . 6 LEU HB3 H 1.575 0.01 1 30 . 6 LEU HG H 1.485 0.01 1 31 . 6 LEU HD1 H 0.690 0.01 1 32 . 6 LEU HD2 H 0.605 0.01 1 33 . 6 LEU CA C 58.53 0.2 1 34 . 6 LEU CB C 40.530 0.2 1 35 . 6 LEU CG C 27.100 0.2 1 36 . 6 LEU CD1 C 27.100 0.2 1 37 . 6 LEU CD2 C 24.150 0.2 1 38 . 6 LEU N N 121.504 0.2 1 39 . 7 TYR H H 7.656 0.01 1 40 . 7 TYR HA H 4.217 0.01 1 41 . 7 TYR HB2 H 2.723 0.01 2 42 . 7 TYR HB3 H 3.143 0.01 2 43 . 7 TYR HD1 H 7.217 0.01 1 44 . 7 TYR HD2 H 7.217 0.01 1 45 . 7 TYR HE1 H 6.424 0.01 1 46 . 7 TYR HE2 H 6.424 0.01 1 47 . 7 TYR CA C 60.717 0.2 1 48 . 7 TYR CB C 37.531 0.2 1 49 . 7 TYR N N 117.147 0.2 1 50 . 8 ASP H H 7.439 0.01 1 51 . 8 ASP HA H 4.475 0.01 1 52 . 8 ASP HB2 H 2.712 0.01 2 53 . 8 ASP HB3 H 2.990 0.01 2 54 . 8 ASP CA C 57.446 0.2 1 55 . 8 ASP CB C 41.422 0.2 1 56 . 8 ASP N N 120.163 0.2 1 57 . 9 VAL H H 7.392 0.01 1 58 . 9 VAL HA H 3.208 0.01 1 59 . 9 VAL HB H 1.688 0.01 1 60 . 9 VAL HG1 H 0.664 0.01 1 61 . 9 VAL HG2 H 0.321 0.01 1 62 . 9 VAL CA C 65.82 0.2 1 63 . 9 VAL CB C 31.150 0.2 1 64 . 9 VAL CG1 C 23.280 0.2 1 65 . 9 VAL CG2 C 21.840 0.2 1 66 . 9 VAL N N 119.127 0.2 1 67 . 10 ALA H H 8.147 0.01 1 68 . 10 ALA HA H 3.481 0.01 1 69 . 10 ALA HB H 1.519 0.01 1 70 . 10 ALA CA C 55.59 0.2 1 71 . 10 ALA CB C 17.400 0.2 1 72 . 10 ALA N N 121.921 0.2 1 73 . 11 GLU H H 7.847 0.01 1 74 . 11 GLU HA H 4.106 0.01 1 75 . 11 GLU HB2 H 2.150 0.01 2 76 . 11 GLU HB3 H 2.225 0.01 2 77 . 11 GLU HG2 H 2.352 0.01 2 78 . 11 GLU HG3 H 2.415 0.01 2 79 . 11 GLU CA C 58.94 0.2 1 80 . 11 GLU CB C 29.440 0.2 1 81 . 11 GLU CG C 35.520 0.2 1 82 . 11 GLU N N 116.834 0.2 1 83 . 12 TYR H H 7.788 0.01 1 84 . 12 TYR HA H 4.118 0.01 1 85 . 12 TYR HB2 H 3.015 0.01 2 86 . 12 TYR HB3 H 3.162 0.01 2 87 . 12 TYR HD1 H 7.059 0.01 1 88 . 12 TYR HD2 H 7.059 0.01 1 89 . 12 TYR HE1 H 6.812 0.01 1 90 . 12 TYR HE2 H 6.812 0.01 1 91 . 12 TYR CA C 60.883 0.2 1 92 . 12 TYR CB C 39.350 0.2 1 93 . 12 TYR N N 120.138 0.2 1 94 . 13 ALA H H 8.377 0.01 1 95 . 13 ALA HA H 4.330 0.01 1 96 . 13 ALA HB H 1.306 0.01 1 97 . 13 ALA CA C 52.14 0.2 1 98 . 13 ALA CB C 19.765 0.2 1 99 . 13 ALA N N 117.135 0.2 1 100 . 14 GLY H H 8.032 0.01 1 101 . 14 GLY HA2 H 3.949 0.01 1 102 . 14 GLY HA3 H 3.949 0.01 1 103 . 14 GLY CA C 46.655 0.2 1 104 . 14 GLY N N 108.021 0.2 1 105 . 15 VAL H H 7.881 0.01 1 106 . 15 VAL HA H 4.920 0.01 1 107 . 15 VAL HB H 2.281 0.01 1 108 . 15 VAL HG1 H 0.867 0.01 1 109 . 15 VAL HG2 H 0.647 0.01 1 110 . 15 VAL CA C 58.24 0.2 1 111 . 15 VAL CB C 35.260 0.2 1 112 . 15 VAL CG1 C 21.190 0.2 1 113 . 15 VAL CG2 C 18.360 0.2 1 114 . 15 VAL N N 110.530 0.2 1 115 . 16 SER H H 8.696 0.01 1 116 . 16 SER HA H 4.962 0.01 1 117 . 16 SER HB2 H 3.400 0.01 1 118 . 16 SER HB3 H 3.400 0.01 1 119 . 16 SER CA C 58.035 0.2 1 120 . 16 SER CB C 67.217 0.2 1 121 . 16 SER N N 113.240 0.2 1 122 . 17 TYR H H 8.281 0.01 1 123 . 17 TYR HA H 3.841 0.01 1 124 . 17 TYR HB2 H 2.580 0.01 1 125 . 17 TYR HB3 H 2.580 0.01 1 126 . 17 TYR HD1 H 7.013 0.01 1 127 . 17 TYR HD2 H 7.013 0.01 1 128 . 17 TYR HE1 H 6.973 0.01 1 129 . 17 TYR HE2 H 6.973 0.01 1 130 . 17 TYR CA C 59.89 0.2 1 131 . 17 TYR CB C 36.485 0.2 1 132 . 17 TYR N N 117.974 0.2 1 133 . 18 GLN H H 5.539 0.01 1 134 . 18 GLN HE21 H 6.554 0.01 2 135 . 18 GLN HE22 H 7.105 0.01 2 136 . 18 GLN CA C 55.7 0.2 1 137 . 18 GLN N N 121.688 0.2 1 138 . 18 GLN NE2 N 109.314 0.2 1 139 . 19 THR H H 7.259 0.01 1 140 . 19 THR HA H 3.895 0.01 1 141 . 19 THR HB H 4.240 0.01 1 142 . 19 THR HG2 H 1.109 0.01 1 143 . 19 THR CA C 66.24 0.2 1 144 . 19 THR CG2 C 24.050 0.2 1 145 . 19 THR N N 120.405 0.2 1 146 . 20 VAL H H 7.105 0.01 1 147 . 20 VAL HA H 3.372 0.01 1 148 . 20 VAL HB H 2.250 0.01 1 149 . 20 VAL HG1 H 0.681 0.01 1 150 . 20 VAL HG2 H 0.760 0.01 1 151 . 20 VAL CA C 67.47 0.2 1 152 . 20 VAL CB C 30.260 0.2 1 153 . 20 VAL CG1 C 21.303 0.2 1 154 . 20 VAL CG2 C 21.600 0.2 1 155 . 20 VAL N N 119.822 0.2 1 156 . 21 SER H H 7.699 0.01 1 157 . 21 SER HA H 3.952 0.01 1 158 . 21 SER HB2 H 3.687 0.01 1 159 . 21 SER HB3 H 3.687 0.01 1 160 . 21 SER CA C 61.66 0.2 1 161 . 21 SER N N 113.052 0.2 1 162 . 22 ARG H H 8.177 0.01 1 163 . 22 ARG HA H 4.039 0.01 1 164 . 22 ARG HE H 7.050 0.01 1 165 . 22 ARG CA C 60.388 0.2 1 166 . 22 ARG CB C 32.040 0.2 1 167 . 22 ARG N N 118.118 0.2 1 168 . 23 VAL H H 7.838 0.01 1 169 . 23 VAL HA H 3.656 0.01 1 170 . 23 VAL HB H 2.240 0.01 1 171 . 23 VAL HG1 H 0.990 0.01 1 172 . 23 VAL HG2 H 1.071 0.01 1 173 . 23 VAL CA C 66.894 0.2 1 174 . 23 VAL CB C 31.968 0.2 1 175 . 23 VAL CG1 C 21.794 0.2 1 176 . 23 VAL CG2 C 24.540 0.2 1 177 . 23 VAL N N 119.123 0.2 1 178 . 24 VAL H H 8.861 0.01 1 179 . 24 VAL HA H 3.597 0.01 1 180 . 24 VAL HB H 2.220 0.01 1 181 . 24 VAL HG1 H 0.918 0.01 1 182 . 24 VAL HG2 H 1.149 0.01 1 183 . 24 VAL CA C 66.224 0.2 1 184 . 24 VAL CB C 31.805 0.2 1 185 . 24 VAL CG1 C 20.890 0.2 1 186 . 24 VAL CG2 C 23.890 0.2 1 187 . 24 VAL N N 122.851 0.2 1 188 . 25 ASN H H 7.837 0.01 1 189 . 25 ASN HA H 4.688 0.01 1 190 . 25 ASN HB2 H 2.607 0.01 2 191 . 25 ASN HB3 H 2.786 0.01 2 192 . 25 ASN HD21 H 7.440 0.01 2 193 . 25 ASN HD22 H 7.959 0.01 2 194 . 25 ASN CA C 54.523 0.2 1 195 . 25 ASN CB C 39.310 0.2 1 196 . 25 ASN N N 114.159 0.2 1 197 . 25 ASN ND2 N 118.739 0.2 1 198 . 26 GLN H H 7.882 0.01 1 199 . 26 GLN HA H 3.937 0.01 1 200 . 26 GLN HB2 H 2.156 0.01 1 201 . 26 GLN HB3 H 2.156 0.01 1 202 . 26 GLN HG2 H 2.262 0.01 1 203 . 26 GLN HG3 H 2.262 0.01 1 204 . 26 GLN HE21 H 6.702 0.01 2 205 . 26 GLN HE22 H 7.388 0.01 2 206 . 26 GLN CA C 56.458 0.2 1 207 . 26 GLN CB C 25.752 0.2 1 208 . 26 GLN CG C 34.093 0.2 1 209 . 26 GLN N N 116.593 0.2 1 210 . 26 GLN NE2 N 111.913 0.2 1 211 . 27 ALA H H 8.565 0.01 1 212 . 27 ALA HA H 4.233 0.01 1 213 . 27 ALA HB H 1.367 0.01 1 214 . 27 ALA CA C 51.99 0.2 1 215 . 27 ALA CB C 19.860 0.2 1 216 . 27 ALA N N 120.432 0.2 1 217 . 28 SER H H 8.123 0.01 1 218 . 28 SER HA H 4.164 0.01 1 219 . 28 SER HB2 H 3.419 0.01 1 220 . 28 SER HB3 H 3.419 0.01 1 221 . 28 SER CA C 59.29 0.2 1 222 . 28 SER CB C 63.6 0.2 1 223 . 28 SER N N 113.309 0.2 1 224 . 29 HIS H H 8.262 0.01 1 225 . 29 HIS HA H 5.023 0.01 1 226 . 29 HIS HB2 H 2.752 0.01 2 227 . 29 HIS HB3 H 3.279 0.01 2 228 . 29 HIS HD2 H 7.302 0.01 1 229 . 29 HIS HE1 H 8.714 0.01 1 230 . 29 HIS CA C 55.095 0.2 1 231 . 29 HIS CB C 26.220 0.2 1 232 . 29 HIS N N 113.425 0.2 1 233 . 30 VAL H H 7.593 0.01 1 234 . 30 VAL HA H 4.667 0.01 1 235 . 30 VAL HB H 1.765 0.01 1 236 . 30 VAL HG1 H 0.971 0.01 1 237 . 30 VAL HG2 H 0.781 0.01 1 238 . 30 VAL CA C 60.324 0.2 1 239 . 30 VAL CB C 33.610 0.2 1 240 . 30 VAL CG1 C 21.226 0.2 1 241 . 30 VAL CG2 C 21.839 0.2 1 242 . 30 VAL N N 118.290 0.2 1 243 . 31 SER H H 9.760 0.01 1 244 . 31 SER HA H 4.436 0.01 1 245 . 31 SER HB2 H 4.032 0.01 2 246 . 31 SER HB3 H 4.325 0.01 2 247 . 31 SER CA C 58.64 0.2 1 248 . 31 SER CB C 64.2 0.2 1 249 . 31 SER N N 126.249 0.2 1 250 . 32 ALA H H 8.963 0.01 1 251 . 32 ALA HA H 4.079 0.01 1 252 . 32 ALA HB H 1.486 0.01 1 253 . 32 ALA CA C 55.92 0.2 1 254 . 32 ALA CB C 17.831 0.2 1 255 . 32 ALA N N 125.927 0.2 1 256 . 33 LYS H H 8.429 0.01 1 257 . 33 LYS HA H 4.101 0.01 1 258 . 33 LYS HB2 H 1.783 0.01 2 259 . 33 LYS HB3 H 1.875 0.01 2 260 . 33 LYS HG2 H 1.435 0.01 2 261 . 33 LYS HG3 H 1.523 0.01 2 262 . 33 LYS HD2 H 1.689 0.01 1 263 . 33 LYS HD3 H 1.689 0.01 1 264 . 33 LYS HE2 H 2.976 0.01 1 265 . 33 LYS HE3 H 2.976 0.01 1 266 . 33 LYS CA C 58.87 0.2 1 267 . 33 LYS CB C 31.780 0.2 1 268 . 33 LYS CG C 24.560 0.2 1 269 . 33 LYS CD C 28.890 0.2 1 270 . 33 LYS CE C 41.944 0.2 1 271 . 33 LYS N N 116.385 0.2 1 272 . 34 THR H H 7.604 0.01 1 273 . 34 THR HA H 3.742 0.01 1 274 . 34 THR HB H 4.257 0.01 1 275 . 34 THR HG2 H 1.063 0.01 1 276 . 34 THR CA C 66.182 0.2 1 277 . 34 THR CB C 67.15 0.2 1 278 . 34 THR CG2 C 24.550 0.2 1 279 . 34 THR N N 119.999 0.2 1 280 . 35 ARG H H 8.946 0.01 1 281 . 35 ARG HA H 3.622 0.01 1 282 . 35 ARG HB2 H 1.824 0.01 1 283 . 35 ARG HB3 H 1.824 0.01 1 284 . 35 ARG HG2 H 1.511 0.01 1 285 . 35 ARG HG3 H 1.511 0.01 1 286 . 35 ARG HD2 H 3.280 0.01 1 287 . 35 ARG HD3 H 3.280 0.01 1 288 . 35 ARG HE H 7.492 0.01 1 289 . 35 ARG CA C 60.694 0.2 1 290 . 35 ARG CB C 29.709 0.2 1 291 . 35 ARG CG C 27.721 0.2 1 292 . 35 ARG CD C 43.125 0.2 1 293 . 35 ARG N N 122.961 0.2 1 294 . 36 GLU H H 8.073 0.01 1 295 . 36 GLU HA H 4.041 0.01 1 296 . 36 GLU HB2 H 2.092 0.01 1 297 . 36 GLU HB3 H 2.092 0.01 1 298 . 36 GLU HG2 H 2.250 0.01 2 299 . 36 GLU HG3 H 2.450 0.01 2 300 . 36 GLU CA C 59.546 0.2 1 301 . 36 GLU CB C 29.500 0.2 1 302 . 36 GLU CG C 36.120 0.2 1 303 . 36 GLU N N 116.925 0.2 1 304 . 37 LYS H H 7.657 0.01 1 305 . 37 LYS HA H 4.205 0.01 1 306 . 37 LYS HB2 H 1.965 0.01 2 307 . 37 LYS HB3 H 2.050 0.01 2 308 . 37 LYS HG2 H 1.590 0.01 2 309 . 37 LYS HG3 H 1.657 0.01 2 310 . 37 LYS HD2 H 1.770 0.01 1 311 . 37 LYS HD3 H 1.770 0.01 1 312 . 37 LYS HE2 H 2.976 0.01 1 313 . 37 LYS HE3 H 2.976 0.01 1 314 . 37 LYS CA C 59.395 0.2 1 315 . 37 LYS CB C 32.600 0.2 1 316 . 37 LYS CG C 24.850 0.2 1 317 . 37 LYS CD C 29.450 0.2 1 318 . 37 LYS CE C 41.944 0.2 1 319 . 37 LYS N N 119.254 0.2 1 320 . 38 VAL H H 8.347 0.01 1 321 . 38 VAL HA H 3.455 0.01 1 322 . 38 VAL HB H 2.170 0.01 1 323 . 38 VAL HG1 H 0.906 0.01 1 324 . 38 VAL HG2 H 0.889 0.01 1 325 . 38 VAL CA C 66.898 0.2 1 326 . 38 VAL CB C 31.654 0.2 1 327 . 38 VAL CG1 C 23.280 0.2 1 328 . 38 VAL CG2 C 24.310 0.2 1 329 . 38 VAL N N 120.192 0.2 1 330 . 39 GLU H H 9.093 0.01 1 331 . 39 GLU HA H 4.050 0.01 1 332 . 39 GLU HB2 H 1.958 0.01 2 333 . 39 GLU HB3 H 2.130 0.01 2 334 . 39 GLU HG2 H 2.100 0.01 2 335 . 39 GLU HG3 H 2.510 0.01 2 336 . 39 GLU CA C 60.42 0.2 1 337 . 39 GLU CB C 28.880 0.2 1 338 . 39 GLU CG C 37.330 0.2 1 339 . 39 GLU N N 120.521 0.2 1 340 . 40 ALA H H 8.063 0.01 1 341 . 40 ALA HA H 4.245 0.01 1 342 . 40 ALA HB H 1.567 0.01 1 343 . 40 ALA CA C 55.11 0.2 1 344 . 40 ALA CB C 17.720 0.2 1 345 . 40 ALA N N 121.925 0.2 1 346 . 41 ALA H H 7.649 0.01 1 347 . 41 ALA HA H 3.947 0.01 1 348 . 41 ALA HB H 1.613 0.01 1 349 . 41 ALA CA C 55.045 0.2 1 350 . 41 ALA CB C 20.300 0.2 1 351 . 41 ALA N N 121.342 0.2 1 352 . 42 MET H H 8.688 0.01 1 353 . 42 MET HA H 3.697 0.01 1 354 . 42 MET HG2 H 2.895 0.01 1 355 . 42 MET HG3 H 2.895 0.01 1 356 . 42 MET HE H 2.084 0.01 1 357 . 42 MET CA C 60.539 0.2 1 358 . 42 MET CG C 32.011 0.2 1 359 . 42 MET CE C 16.140 0.2 1 360 . 42 MET N N 115.607 0.2 1 361 . 43 ALA H H 7.699 0.01 1 362 . 43 ALA HA H 4.251 0.01 1 363 . 43 ALA HB H 1.523 0.01 1 364 . 43 ALA CA C 54.592 0.2 1 365 . 43 ALA CB C 17.926 0.2 1 366 . 43 ALA N N 119.984 0.2 1 367 . 44 GLU H H 8.158 0.01 1 368 . 44 GLU HA H 3.967 0.01 1 369 . 44 GLU HB2 H 1.858 0.01 2 370 . 44 GLU HB3 H 2.057 0.01 2 371 . 44 GLU HG2 H 2.322 0.01 1 372 . 44 GLU HG3 H 2.322 0.01 1 373 . 44 GLU CA C 58.98 0.2 1 374 . 44 GLU CB C 29.320 0.2 1 375 . 44 GLU CG C 35.540 0.2 1 376 . 44 GLU N N 119.337 0.2 1 377 . 45 LEU H H 7.678 0.01 1 378 . 45 LEU HA H 4.150 0.01 1 379 . 45 LEU HB2 H 1.430 0.01 2 380 . 45 LEU HB3 H 1.580 0.01 2 381 . 45 LEU HG H 1.302 0.01 1 382 . 45 LEU HD1 H 0.417 0.01 1 383 . 45 LEU HD2 H 0.536 0.01 1 384 . 45 LEU CA C 54.385 0.2 1 385 . 45 LEU CB C 42.200 0.2 1 386 . 45 LEU CG C 26.597 0.2 1 387 . 45 LEU CD1 C 25.680 0.2 1 388 . 45 LEU CD2 C 21.700 0.2 1 389 . 45 LEU N N 114.428 0.2 1 390 . 46 ASN H H 7.683 0.01 1 391 . 46 ASN HA H 4.248 0.01 1 392 . 46 ASN HB2 H 2.635 0.01 2 393 . 46 ASN HB3 H 3.111 0.01 2 394 . 46 ASN HD21 H 6.621 0.01 2 395 . 46 ASN HD22 H 7.322 0.01 2 396 . 46 ASN CA C 53.96 0.2 1 397 . 46 ASN CB C 37.060 0.2 1 398 . 46 ASN N N 116.981 0.2 1 399 . 46 ASN ND2 N 111.217 0.2 1 400 . 47 TYR H H 8.029 0.01 1 401 . 47 TYR HA H 4.146 0.01 1 402 . 47 TYR HB2 H 2.383 0.01 2 403 . 47 TYR HB3 H 2.577 0.01 2 404 . 47 TYR HD1 H 6.699 0.01 1 405 . 47 TYR HD2 H 6.699 0.01 1 406 . 47 TYR HE1 H 6.618 0.01 1 407 . 47 TYR HE2 H 6.618 0.01 1 408 . 47 TYR HH H 9.488 0.01 1 409 . 47 TYR CA C 58.622 0.2 1 410 . 47 TYR CB C 39.340 0.2 1 411 . 47 TYR N N 116.203 0.2 1 412 . 48 ILE H H 7.472 0.01 1 413 . 48 ILE HA H 3.942 0.01 1 414 . 48 ILE HB H 1.511 0.01 1 415 . 48 ILE HG12 H 0.897 0.01 2 416 . 48 ILE HG13 H 1.326 0.01 2 417 . 48 ILE HG2 H 0.734 0.01 1 418 . 48 ILE HD1 H 0.737 0.01 1 419 . 48 ILE CA C 57.6 0.2 1 420 . 48 ILE CB C 40.920 0.2 1 421 . 48 ILE CG1 C 26.575 0.2 1 422 . 48 ILE CG2 C 16.400 0.2 1 423 . 48 ILE CD1 C 12.632 0.2 1 424 . 48 ILE N N 130.283 0.2 1 425 . 49 PRO HA H 4.050 0.01 1 426 . 49 PRO HB2 H 1.457 0.01 2 427 . 49 PRO HB3 H 2.114 0.01 2 428 . 49 PRO HG2 H 1.768 0.01 2 429 . 49 PRO HG3 H 1.880 0.01 2 430 . 49 PRO HD2 H 3.001 0.01 2 431 . 49 PRO HD3 H 3.356 0.01 2 432 . 50 ASN H H 9.057 0.01 1 433 . 50 ASN HA H 4.425 0.01 1 434 . 50 ASN HB2 H 2.706 0.01 2 435 . 50 ASN HB3 H 3.060 0.01 2 436 . 50 ASN HD21 H 6.860 0.01 2 437 . 50 ASN HD22 H 7.915 0.01 2 438 . 50 ASN CA C 53.452 0.2 1 439 . 50 ASN CB C 38.600 0.2 1 440 . 50 ASN N N 122.980 0.2 1 441 . 50 ASN ND2 N 112.416 0.2 1 442 . 51 ARG H H 8.351 0.01 1 443 . 51 ARG HA H 4.260 0.01 1 444 . 51 ARG HB2 H 1.827 0.01 1 445 . 51 ARG HB3 H 1.827 0.01 1 446 . 51 ARG HG2 H 1.699 0.01 1 447 . 51 ARG HG3 H 1.699 0.01 1 448 . 51 ARG HD2 H 3.176 0.01 1 449 . 51 ARG HD3 H 3.176 0.01 1 450 . 51 ARG HE H 7.080 0.01 1 451 . 51 ARG CA C 58.13 0.2 1 452 . 51 ARG CB C 30.020 0.2 1 453 . 51 ARG CG C 26.798 0.2 1 454 . 51 ARG CD C 43.102 0.2 1 455 . 51 ARG N N 127.431 0.2 1 456 . 52 VAL H H 7.774 0.01 1 457 . 52 VAL HA H 3.680 0.01 1 458 . 52 VAL HB H 2.272 0.01 1 459 . 52 VAL HG1 H 0.877 0.01 1 460 . 52 VAL HG2 H 0.920 0.01 1 461 . 52 VAL CA C 65.995 0.2 1 462 . 52 VAL CB C 30.930 0.2 1 463 . 52 VAL CG1 C 23.120 0.2 1 464 . 52 VAL CG2 C 21.864 0.2 1 465 . 52 VAL N N 119.620 0.2 1 466 . 53 ALA H H 7.377 0.01 1 467 . 53 ALA HA H 3.850 0.01 1 468 . 53 ALA HB H 1.756 0.01 1 469 . 53 ALA CA C 55.12 0.2 1 470 . 53 ALA CB C 18.867 0.2 1 471 . 53 ALA N N 121.827 0.2 1 472 . 54 GLN H H 7.662 0.01 1 473 . 54 GLN HA H 3.850 0.01 1 474 . 54 GLN HB2 H 1.910 0.01 2 475 . 54 GLN HB3 H 2.070 0.01 2 476 . 54 GLN HG2 H 2.440 0.01 2 477 . 54 GLN HG3 H 2.579 0.01 2 478 . 54 GLN HE21 H 6.516 0.01 2 479 . 54 GLN HE22 H 8.262 0.01 2 480 . 54 GLN CA C 59.776 0.2 1 481 . 54 GLN CB C 30.320 0.2 1 482 . 54 GLN CG C 34.080 0.2 1 483 . 54 GLN N N 113.367 0.2 1 484 . 54 GLN NE2 N 113.428 0.2 1 485 . 55 GLN H H 8.064 0.01 1 486 . 55 GLN HA H 3.968 0.01 1 487 . 55 GLN HB2 H 1.992 0.01 2 488 . 55 GLN HB3 H 2.215 0.01 2 489 . 55 GLN HG2 H 2.270 0.01 2 490 . 55 GLN HG3 H 2.524 0.01 2 491 . 55 GLN HE21 H 6.762 0.01 2 492 . 55 GLN HE22 H 7.410 0.01 2 493 . 55 GLN CA C 58.54 0.2 1 494 . 55 GLN CB C 28.931 0.2 1 495 . 55 GLN CG C 34.500 0.2 1 496 . 55 GLN N N 118.043 0.2 1 497 . 55 GLN NE2 N 111.690 0.2 1 498 . 56 LEU H H 8.026 0.01 1 499 . 56 LEU HA H 3.873 0.01 1 500 . 56 LEU HB2 H 1.072 0.01 2 501 . 56 LEU HB3 H 1.436 0.01 2 502 . 56 LEU HG H 1.220 0.01 1 503 . 56 LEU HD1 H 0.639 0.01 1 504 . 56 LEU HD2 H 0.105 0.01 1 505 . 56 LEU CA C 57.337 0.2 1 506 . 56 LEU CB C 41.430 0.2 1 507 . 56 LEU CG C 25.520 0.2 1 508 . 56 LEU CD1 C 22.740 0.2 1 509 . 56 LEU CD2 C 25.481 0.2 1 510 . 56 LEU N N 121.327 0.2 1 511 . 57 ALA H H 6.846 0.01 1 512 . 57 ALA HA H 4.185 0.01 1 513 . 57 ALA HB H 1.392 0.01 1 514 . 57 ALA CA C 53.095 0.2 1 515 . 57 ALA CB C 20.684 0.2 1 516 . 57 ALA N N 116.604 0.2 1 517 . 58 GLY H H 7.361 0.01 1 518 . 58 GLY HA2 H 3.870 0.01 2 519 . 58 GLY HA3 H 4.005 0.01 2 520 . 58 GLY CA C 45.240 0.2 1 521 . 58 GLY N N 102.867 0.2 1 522 . 59 LYS H H 8.157 0.01 1 523 . 59 LYS HA H 4.292 0.01 1 524 . 59 LYS HB2 H 1.626 0.01 2 525 . 59 LYS HB3 H 1.750 0.01 2 526 . 59 LYS HG2 H 1.360 0.01 1 527 . 59 LYS HG3 H 1.360 0.01 1 528 . 59 LYS HD2 H 1.631 0.01 1 529 . 59 LYS HD3 H 1.631 0.01 1 530 . 59 LYS HE2 H 2.925 0.01 2 531 . 59 LYS HE3 H 2.986 0.01 2 532 . 59 LYS CA C 56.16 0.2 1 533 . 59 LYS CB C 32.360 0.2 1 534 . 59 LYS CG C 24.540 0.2 1 535 . 59 LYS CD C 28.900 0.2 1 536 . 59 LYS CE C 42.030 0.2 1 537 . 59 LYS N N 120.538 0.2 1 538 . 60 GLN H H 8.379 0.01 1 539 . 60 GLN HA H 4.337 0.01 1 540 . 60 GLN HB2 H 1.913 0.01 2 541 . 60 GLN HB3 H 2.094 0.01 2 542 . 60 GLN HG2 H 2.335 0.01 1 543 . 60 GLN HG3 H 2.335 0.01 1 544 . 60 GLN HE21 H 6.736 0.01 2 545 . 60 GLN HE22 H 7.445 0.01 2 546 . 60 GLN CA C 55.69 0.2 1 547 . 60 GLN CB C 29.470 0.2 1 548 . 60 GLN CG C 33.683 0.2 1 549 . 60 GLN N N 121.989 0.2 1 550 . 60 GLN NE2 N 112.357 0.2 1 551 . 61 SER H H 8.248 0.01 1 552 . 61 SER HA H 4.426 0.01 1 553 . 61 SER HB2 H 3.802 0.01 1 554 . 61 SER HB3 H 3.802 0.01 1 555 . 61 SER CA C 58.07 0.2 1 556 . 61 SER CB C 63.841 0.2 1 557 . 61 SER N N 117.477 0.2 1 558 . 62 LEU H H 7.794 0.01 1 559 . 62 LEU HA H 4.160 0.01 1 560 . 62 LEU HB2 H 1.541 0.01 1 561 . 62 LEU HB3 H 1.541 0.01 1 562 . 62 LEU HG H 1.541 0.01 1 563 . 62 LEU HD1 H 0.857 0.01 1 564 . 62 LEU HD2 H 0.820 0.01 1 565 . 62 LEU CA C 56.731 0.2 1 566 . 62 LEU CB C 43.330 0.2 1 567 . 62 LEU CG C 27.125 0.2 1 568 . 62 LEU CD1 C 25.135 0.2 1 569 . 62 LEU CD2 C 23.523 0.2 1 570 . 62 LEU N N 129.617 0.2 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $typical_sample stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LAC OPERATOR C' _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 7.752 0.01 1 2 . 1 DG H1' H 5.482 0.01 1 3 . 1 DG H2' H 2.337 0.01 1 4 . 1 DG H2'' H 2.566 0.01 1 5 . 1 DG H3' H 4.747 0.01 1 6 . 1 DG H4' H 4.097 0.01 1 7 . 1 DG H5' H 3.620 0.01 1 8 . 1 DG H5'' H 3.620 0.01 1 9 . 2 DA H2 H 7.365 0.01 1 10 . 2 DA H8 H 8.128 0.01 1 11 . 2 DA H1' H 5.940 0.01 1 12 . 2 DA H2' H 2.692 0.01 1 13 . 2 DA H2'' H 2.882 0.01 1 14 . 2 DA H3' H 4.998 0.01 1 15 . 2 DA H4' H 4.382 0.01 1 16 . 3 DA H2 H 7.630 0.01 1 17 . 3 DA H8 H 8.007 0.01 1 18 . 3 DA H1' H 6.162 0.01 1 19 . 3 DA H2' H 2.291 0.01 1 20 . 3 DA H2'' H 2.647 0.01 1 21 . 3 DA H3' H 5.099 0.01 1 22 . 3 DA H4' H 4.478 0.01 1 23 . 4 DT H3 H 13.817 0.01 1 24 . 4 DT H6 H 6.425 0.01 1 25 . 4 DT H71 H 0.645 0.01 1 26 . 4 DT H72 H 0.645 0.01 1 27 . 4 DT H73 H 0.645 0.01 1 28 . 4 DT H1' H 5.801 0.01 1 29 . 4 DT H2' H 1.745 0.01 1 30 . 4 DT H2'' H 2.752 0.01 1 31 . 5 DT H3 H 13.601 0.01 1 32 . 5 DT H6 H 7.337 0.01 1 33 . 5 DT H71 H 1.405 0.01 1 34 . 5 DT H72 H 1.405 0.01 1 35 . 5 DT H73 H 1.405 0.01 1 36 . 5 DT H1' H 5.901 0.01 1 37 . 5 DT H2' H 2.050 0.01 1 38 . 5 DT H2'' H 2.360 0.01 1 39 . 5 DT H3' H 4.788 0.01 1 40 . 6 DG H1 H 12.098 0.01 1 41 . 6 DG H8 H 7.542 0.01 1 42 . 6 DG H1' H 5.937 0.01 1 43 . 6 DG H2' H 2.211 0.01 1 44 . 6 DG H2'' H 2.773 0.01 1 45 . 6 DG H3' H 4.934 0.01 1 46 . 7 DT H3 H 12.927 0.01 1 47 . 7 DT H6 H 6.945 0.01 1 48 . 7 DT H71 H 0.677 0.01 1 49 . 7 DT H72 H 0.677 0.01 1 50 . 7 DT H73 H 0.677 0.01 1 51 . 7 DT H1' H 5.795 0.01 1 52 . 7 DT H2' H 2.083 0.01 1 53 . 7 DT H2'' H 2.417 0.01 1 54 . 7 DT H3' H 4.911 0.01 1 55 . 7 DT H4' H 4.187 0.01 1 56 . 8 DG H1 H 12.519 0.01 1 57 . 8 DG H21 H 7.486 0.01 2 58 . 8 DG H22 H 7.486 0.01 2 59 . 8 DG H8 H 7.900 0.01 1 60 . 8 DG H1' H 5.936 0.01 1 61 . 8 DG H2' H 2.669 0.01 1 62 . 8 DG H2'' H 2.948 0.01 1 63 . 8 DG H3' H 4.975 0.01 1 64 . 9 DA H2 H 7.491 0.01 1 65 . 9 DA H8 H 7.645 0.01 1 66 . 9 DA H1' H 5.873 0.01 1 67 . 9 DA H2' H 2.292 0.01 1 68 . 9 DA H2'' H 2.707 0.01 1 69 . 9 DA H3' H 4.868 0.01 1 70 . 10 DG H1 H 12.986 0.01 1 71 . 10 DG H8 H 7.382 0.01 1 72 . 10 DG H1' H 5.535 0.01 1 73 . 10 DG H2' H 2.253 0.01 1 74 . 10 DG H2'' H 2.253 0.01 1 75 . 10 DG H3' H 4.802 0.01 1 76 . 10 DG H4' H 4.212 0.01 1 77 . 11 DC H41 H 5.50 0.01 2 78 . 11 DC H42 H 8.03 0.01 2 79 . 11 DC H5 H 5.213 0.01 1 80 . 11 DC H6 H 6.657 0.01 1 81 . 11 DC H1' H 6.263 0.01 1 82 . 11 DC H2' H 1.205 0.01 1 83 . 11 DC H2'' H 2.130 0.01 1 84 . 11 DC H3' H 4.786 0.01 1 85 . 11 DC H4' H 3.910 0.01 1 86 . 12 DG H1 H 13.231 0.01 1 87 . 12 DG H21 H 5.26 0.01 2 88 . 12 DG H22 H 8.10 0.01 2 89 . 12 DG H8 H 8.121 0.01 1 90 . 12 DG H1' H 5.859 0.01 1 91 . 12 DG H2' H 2.350 0.01 1 92 . 12 DG H2'' H 2.763 0.01 1 93 . 12 DG H3' H 4.917 0.01 1 94 . 13 DC H41 H 6.04 0.01 2 95 . 13 DC H42 H 7.83 0.01 2 96 . 13 DC H5 H 4.786 0.01 1 97 . 13 DC H6 H 6.851 0.01 1 98 . 13 DC H1' H 5.471 0.01 1 99 . 13 DC H2' H 2.113 0.01 1 100 . 13 DC H2'' H 1.945 0.01 1 101 . 13 DC H3' H 4.300 0.01 1 102 . 13 DC H4' H 3.570 0.01 1 103 . 13 DC H5' H 4.130 0.01 2 104 . 13 DC H5'' H 4.130 0.01 2 105 . 14 DT H3 H 13.197 0.01 1 106 . 14 DT H6 H 7.331 0.01 1 107 . 14 DT H71 H 1.522 0.01 1 108 . 14 DT H72 H 1.522 0.01 1 109 . 14 DT H73 H 1.522 0.01 1 110 . 14 DT H1' H 5.941 0.01 1 111 . 14 DT H2' H 2.087 0.01 1 112 . 14 DT H2'' H 2.558 0.01 1 113 . 14 DT H3' H 4.729 0.01 1 114 . 14 DT H4' H 3.793 0.01 1 115 . 15 DC H41 H 6.54 0.01 2 116 . 15 DC H42 H 8.43 0.01 2 117 . 15 DC H5 H 5.733 0.01 1 118 . 15 DC H6 H 7.241 0.01 1 119 . 15 DC H1' H 5.694 0.01 1 120 . 15 DC H2' H 1.459 0.01 1 121 . 15 DC H2'' H 2.059 0.01 1 122 . 15 DC H3' H 4.739 0.01 1 123 . 15 DC H4' H 3.995 0.01 1 124 . 16 DA H2 H 7.531 0.01 1 125 . 16 DA H8 H 8.167 0.01 1 126 . 16 DA H1' H 6.131 0.01 1 127 . 16 DA H2' H 2.638 0.01 1 128 . 16 DA H2'' H 2.786 0.01 1 129 . 16 DA H3' H 4.929 0.01 1 130 . 16 DA H4' H 4.351 0.01 1 131 . 17 DC H41 H 6.37 0.01 2 132 . 17 DC H42 H 7.81 0.01 2 133 . 17 DC H5 H 5.337 0.01 1 134 . 17 DC H6 H 7.263 0.01 1 135 . 17 DC H1' H 5.215 0.01 1 136 . 17 DC H2' H 1.971 0.01 1 137 . 17 DC H2'' H 2.273 0.01 1 138 . 17 DC H3' H 4.720 0.01 1 139 . 17 DC H4' H 4.143 0.01 1 140 . 18 DA H2 H 6.588 0.01 1 141 . 18 DA H8 H 8.091 0.01 1 142 . 18 DA H1' H 5.950 0.01 1 143 . 18 DA H2' H 2.606 0.01 1 144 . 18 DA H2'' H 2.943 0.01 1 145 . 18 DA H3' H 4.982 0.01 1 146 . 18 DA H4' H 4.326 0.01 1 147 . 19 DA H2 H 7.455 0.01 1 148 . 19 DA H8 H 8.000 0.01 1 149 . 19 DA H1' H 6.114 0.01 1 150 . 19 DA H2' H 2.481 0.01 1 151 . 19 DA H2'' H 2.883 0.01 1 152 . 19 DA H3' H 4.953 0.01 1 153 . 19 DA H4' H 4.390 0.01 1 154 . 20 DT H3 H 13.521 0.01 1 155 . 20 DT H6 H 7.065 0.01 1 156 . 20 DT H71 H 1.208 0.01 1 157 . 20 DT H72 H 1.208 0.01 1 158 . 20 DT H73 H 1.208 0.01 1 159 . 20 DT H1' H 5.877 0.01 1 160 . 20 DT H2' H 1.950 0.01 1 161 . 20 DT H2'' H 2.492 0.01 1 162 . 20 DT H3' H 4.799 0.01 1 163 . 20 DT H4' H 4.170 0.01 1 164 . 21 DT H6 H 7.329 0.01 1 165 . 21 DT H71 H 1.545 0.01 1 166 . 21 DT H72 H 1.545 0.01 1 167 . 21 DT H73 H 1.545 0.01 1 168 . 21 DT H1' H 6.128 0.01 1 169 . 21 DT H2' H 2.135 0.01 1 170 . 21 DT H2'' H 2.492 0.01 1 171 . 21 DT H3' H 4.856 0.01 1 172 . 21 DT H4' H 4.150 0.01 1 173 . 22 DC H5 H 5.761 0.01 1 174 . 22 DC H6 H 7.588 0.01 1 175 . 22 DC H1' H 6.238 0.01 1 176 . 22 DC H2' H 2.229 0.01 1 177 . 22 DC H2'' H 2.229 0.01 1 178 . 22 DC H4' H 4.011 0.01 1 stop_ save_