data_15023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, and 15N Chemical Shift Assignments for the N-terminal domain of Myxococcus xantus CarA protein. ; _BMRB_accession_number 15023 _BMRB_flat_file_name bmr15023.str _Entry_type original _Submission_date 2006-11-13 _Accession_date 2006-11-13 _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 Jimenez 'M. Angeles' . . 2 Padmanabhan S. . . 3 Gonzalez Carlos . . 4 Perez-Marin Mari C. . 5 Elias-Arnanz Montserrat . . 6 Murillo Francisco J. . 7 Rico Manuel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 469 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15035 h6CarA(Nter) stop_ _Original_release_date 2007-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for operator and anti-repressor recognition by Myxococcus xanthus CarA repressor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17233828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Navarro-Aviles G. . . 2 Jimenez 'M. Angeles' . . 3 Perez-Marin Mari C. . 4 Gonzalez Carlos . . 5 Rico Manuel . . 6 Murillo Francisco J. . 7 Elias-Arnanz Montserrat . . 8 Padmanabhan S. . . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_volume 63 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 980 _Page_last 994 _Year 2007 _Details . loop_ _Keyword 'DNA binding' 'light response' 'Myxococcus xanthus' NMR repressor-antirepressor stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CarA(Nter) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CarA(Nter $CarA(Nter) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CarA(Nter) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CarA(Nter) _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function carotenogenesis 'DNA binding' repressor stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSHMTLRIRTIARMTGIREA TLRAWERRYGFPRPLRSEGN NYRVYSREEVEAVRRVARLI QEEGLSVSEAIAQVKTEPPR E ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 THR 6 3 LEU 7 4 ARG 8 5 ILE 9 6 ARG 10 7 THR 11 8 ILE 12 9 ALA 13 10 ARG 14 11 MET 15 12 THR 16 13 GLY 17 14 ILE 18 15 ARG 19 16 GLU 20 17 ALA 21 18 THR 22 19 LEU 23 20 ARG 24 21 ALA 25 22 TRP 26 23 GLU 27 24 ARG 28 25 ARG 29 26 TYR 30 27 GLY 31 28 PHE 32 29 PRO 33 30 ARG 34 31 PRO 35 32 LEU 36 33 ARG 37 34 SER 38 35 GLU 39 36 GLY 40 37 ASN 41 38 ASN 42 39 TYR 43 40 ARG 44 41 VAL 45 42 TYR 46 43 SER 47 44 ARG 48 45 GLU 49 46 GLU 50 47 VAL 51 48 GLU 52 49 ALA 53 50 VAL 54 51 ARG 55 52 ARG 56 53 VAL 57 54 ALA 58 55 ARG 59 56 LEU 60 57 ILE 61 58 GLN 62 59 GLU 63 60 GLU 64 61 GLY 65 62 LEU 66 63 SER 67 64 VAL 68 65 SER 69 66 GLU 70 67 ALA 71 68 ILE 72 69 ALA 73 70 GLN 74 71 VAL 75 72 LYS 76 73 THR 77 74 GLU 78 75 PRO 79 76 PRO 80 77 ARG 81 78 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 15035 h6CarA(Nter) 100.00 98 100.00 100.00 1.72e-48 PDB 2JML "Solution Structure Of The N-Terminal Domain Of Cara Repressor" 100.00 81 100.00 100.00 3.35e-48 EMBL CAA79964 "transcriptional repressor of the light-inducible carB operon [Myxococcus xanthus]" 96.30 288 100.00 100.00 1.31e-43 GB ABF89801 "B12 binding domain/transcriptional regulator, MerR family [Myxococcus xanthus DK 1622]" 96.30 288 100.00 100.00 1.31e-43 REF WP_011551024 "transcriptional regulator [Myxococcus xanthus]" 96.30 288 100.00 100.00 1.31e-43 SP Q50899 "RecName: Full=HTH-type transcriptional repressor CarA" 96.30 288 100.00 100.00 1.31e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CarA(Nter) 'Myxococcus xanthus' 34 Bacteria . Myxococcus xanthus 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 $CarA(Nter) 'recombinant technology' . Escherichia coli BL21(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 100 mM NaCl 50 mM phosphate buffer DSS ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CarA(Nter) . mM 0.5 1.0 'natural abundance' H2O 90 % . . . D2O 10 % . . . DSS . mM 0.1 0.5 . 'sodium chloride' 100 mM . . . 'sodium phosphate' 50 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 100 mM NaCl 50 mM phosphate buffer DSS ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CarA(Nter) . mM 0.5 1.0 'natural abundance' D2O 100 % . . . DSS . mM 0.1 0.5 . 'sodium chloride' 100 mM . . . 'sodium phosphate' 50 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 100 mM NaCl 50 mM phosphate buffer DSS ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CarA(Nter) . mM 0.5 1.0 '[U-100% 15N]' H2O 90 % . . . D2O 10 % . . . DSS . mM 0.1 0.5 . 'sodium chloride' 100 mM . . . 'sodium phosphate' 50 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 100 mM NaCl 50 mM phosphate buffer ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CarA(Nter _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 2 SER HA H 4.49 0.015 1 2 -1 2 SER HB2 H 3.83 0.015 2 3 -1 2 SER HB3 H 3.86 0.015 2 4 0 3 HIS HA H 4.80 0.015 1 5 0 3 HIS HB2 H 3.15 0.015 2 6 0 3 HIS HB3 H 3.28 0.015 2 7 0 3 HIS HD2 H 7.22 0.015 1 8 0 3 HIS HE1 H 8.33 0.015 1 9 1 4 MET H H 8.57 0.015 1 10 1 4 MET HA H 4.56 0.015 1 11 1 4 MET HB2 H 2.08 0.015 1 12 1 4 MET HB3 H 2.08 0.015 1 13 1 4 MET HG2 H 2.52 0.015 2 14 1 4 MET HG3 H 2.60 0.015 2 15 1 4 MET HE H 2.12 0.015 1 16 1 4 MET N N 121.6 0.1 1 17 2 5 THR H H 8.19 0.015 1 18 2 5 THR HA H 4.70 0.015 1 19 2 5 THR HB H 4.14 0.015 1 20 2 5 THR HG2 H 1.11 0.015 1 21 2 5 THR N N 114.8 0.1 1 22 3 6 LEU H H 9.01 0.015 1 23 3 6 LEU HA H 4.81 0.015 1 24 3 6 LEU HB2 H 1.52 0.015 2 25 3 6 LEU HB3 H 1.70 0.015 2 26 3 6 LEU HG H 1.62 0.015 1 27 3 6 LEU HD1 H 0.82 0.015 2 28 3 6 LEU HD2 H 0.88 0.015 2 29 4 7 ARG H H 8.20 0.015 1 30 4 7 ARG HA H 4.93 0.015 1 31 4 7 ARG HB2 H 1.79 0.015 1 32 4 7 ARG HB3 H 1.79 0.015 1 33 4 7 ARG HG2 H 1.71 0.015 1 34 4 7 ARG HG3 H 1.71 0.015 1 35 4 7 ARG N N 119.6 0.1 1 36 5 8 ILE H H 9.21 0.015 1 37 5 8 ILE HA H 3.71 0.015 1 38 5 8 ILE HB H 2.04 0.015 1 39 5 8 ILE HG12 H 1.15 0.015 2 40 5 8 ILE HG13 H 1.22 0.015 2 41 5 8 ILE HG2 H 0.99 0.015 1 42 5 8 ILE HD1 H 0.63 0.015 1 43 6 9 ARG H H 8.32 0.015 1 44 6 9 ARG HA H 3.97 0.015 1 45 6 9 ARG HB2 H 1.93 0.015 1 46 6 9 ARG HB3 H 1.93 0.015 1 47 6 9 ARG HG2 H 1.78 0.015 1 48 6 9 ARG HG3 H 1.78 0.015 1 49 6 9 ARG HD2 H 3.18 0.015 1 50 6 9 ARG HD3 H 3.18 0.015 1 51 6 9 ARG HE H 7.47 0.015 1 52 6 9 ARG N N 121.1 0.1 1 53 7 10 THR H H 7.27 0.015 1 54 7 10 THR HA H 4.00 0.015 1 55 7 10 THR HB H 4.32 0.015 1 56 7 10 THR HG2 H 1.37 0.015 1 57 7 10 THR N N 116.6 0.1 1 58 8 11 ILE H H 7.71 0.015 1 59 8 11 ILE HA H 3.53 0.015 1 60 8 11 ILE HB H 1.76 0.015 1 61 8 11 ILE HG12 H 0.76 0.015 2 62 8 11 ILE HG13 H 1.50 0.015 2 63 8 11 ILE HG2 H 0.68 0.015 1 64 8 11 ILE HD1 H 0.19 0.015 1 65 8 11 ILE N N 120.9 0.1 1 66 9 12 ALA H H 8.28 0.015 1 67 9 12 ALA HA H 4.19 0.015 1 68 9 12 ALA HB H 1.47 0.015 1 69 9 12 ALA N N 125.7 0.1 1 70 10 13 ARG H H 7.69 0.015 1 71 10 13 ARG HA H 4.04 0.015 1 72 10 13 ARG HB2 H 1.98 0.015 1 73 10 13 ARG HB3 H 1.98 0.015 1 74 10 13 ARG HG2 H 1.71 0.015 1 75 10 13 ARG HG3 H 1.71 0.015 1 76 10 13 ARG N N 118.6 0.015 1 77 11 14 MET H H 8.32 0.015 1 78 11 14 MET HA H 4.18 0.015 1 79 11 14 MET HB2 H 1.98 0.015 1 80 11 14 MET HB3 H 2.14 0.015 1 81 11 14 MET HG2 H 2.55 0.015 2 82 11 14 MET HG3 H 2.80 0.015 2 83 11 14 MET HE H 2.03 0.015 1 84 11 14 MET N N 116.0 0.1 1 85 12 15 THR H H 7.80 0.015 1 86 12 15 THR HA H 4.40 0.015 1 87 12 15 THR HB H 4.11 0.015 1 88 12 15 THR HG2 H 1.23 0.015 1 89 12 15 THR N N 105.4 0.1 1 90 13 16 GLY H H 7.95 0.015 1 91 13 16 GLY HA2 H 3.76 0.015 2 92 13 16 GLY HA3 H 4.15 0.015 2 93 13 16 GLY N N 110.9 0.1 1 94 14 17 ILE H H 7.53 0.015 1 95 14 17 ILE HA H 4.05 0.015 1 96 14 17 ILE HB H 1.47 0.015 1 97 14 17 ILE HG12 H 1.10 0.015 2 98 14 17 ILE HG13 H 1.25 0.015 2 99 14 17 ILE HG2 H 0.46 0.015 1 100 14 17 ILE HD1 H 0.78 0.015 1 101 14 17 ILE N N 122.9 0.1 1 102 15 18 ARG H H 8.03 0.015 1 103 15 18 ARG HA H 4.00 0.015 1 104 15 18 ARG HB2 H 1.78 0.015 1 105 15 18 ARG HB3 H 1.78 0.015 1 106 15 18 ARG HG2 H 1.47 0.015 1 107 15 18 ARG HG3 H 1.47 0.015 1 108 15 18 ARG N N 123.2 0.1 1 109 16 19 GLU H H 9.14 0.015 1 110 16 19 GLU HA H 3.52 0.015 1 111 16 19 GLU HB2 H 1.96 0.015 1 112 16 19 GLU HB3 H 1.96 0.015 1 113 16 19 GLU HG2 H 2.10 0.015 1 114 16 19 GLU HG3 H 2.10 0.015 1 115 16 19 GLU N N 124.7 0.1 1 116 17 20 ALA H H 8.69 0.015 1 117 17 20 ALA HA H 3.95 0.015 1 118 17 20 ALA HB H 1.37 0.015 1 119 17 20 ALA N N 117.7 0.1 1 120 18 21 THR H H 7.00 0.015 1 121 18 21 THR HA H 3.74 0.015 1 122 18 21 THR HB H 3.93 0.015 1 123 18 21 THR HG2 H 0.45 0.015 1 124 18 21 THR N N 116.6 0.1 1 125 19 22 LEU H H 7.30 0.015 1 126 19 22 LEU HA H 3.47 0.015 1 127 19 22 LEU HB2 H 1.05 0.015 2 128 19 22 LEU HB3 H 1.69 0.015 2 129 19 22 LEU HG H 1.24 0.015 1 130 19 22 LEU HD1 H 0.54 0.015 1 131 19 22 LEU HD2 H 0.45 0.015 1 132 19 22 LEU N N 119.8 0.1 1 133 20 23 ARG H H 8.29 0.015 1 134 20 23 ARG HA H 4.10 0.015 1 135 20 23 ARG HB2 H 1.79 0.015 1 136 20 23 ARG HB3 H 1.79 0.015 1 137 20 23 ARG HG2 H 1.71 0.015 1 138 20 23 ARG HG3 H 1.71 0.015 1 139 20 23 ARG HD2 H 3.27 0.015 1 140 20 23 ARG HD3 H 3.27 0.015 1 141 20 23 ARG HE H 7.33 0.015 1 142 20 23 ARG N N 116.0 0.1 1 143 21 24 ALA H H 7.59 0.015 1 144 21 24 ALA HA H 4.27 0.015 1 145 21 24 ALA HB H 1.69 0.015 1 146 21 24 ALA N N 123.9 0.1 1 147 22 25 TRP H H 9.00 0.015 1 148 22 25 TRP HA H 4.92 0.015 1 149 22 25 TRP HB2 H 3.93 0.015 1 150 22 25 TRP HB3 H 3.86 0.015 1 151 22 25 TRP HD1 H 7.13 0.015 1 152 22 25 TRP HE1 H 10.05 0.015 1 153 22 25 TRP HE3 H 7.48 0.015 1 154 22 25 TRP HZ2 H 7.29 0.015 1 155 22 25 TRP HZ3 H 6.91 0.015 1 156 22 25 TRP HH2 H 6.89 0.015 1 157 22 25 TRP N N 122.0 0.1 1 158 22 25 TRP NE1 N 127.8 0.1 1 159 23 26 GLU H H 8.62 0.015 1 160 23 26 GLU HA H 3.85 0.015 1 161 23 26 GLU HB2 H 2.25 0.015 1 162 23 26 GLU HB3 H 2.11 0.015 1 163 23 26 GLU HG2 H 2.64 0.015 1 164 23 26 GLU HG3 H 2.64 0.015 1 165 23 26 GLU N N 123.0 0.1 1 166 24 27 ARG H H 7.79 0.015 1 167 24 27 ARG HA H 4.12 0.015 1 168 24 27 ARG N N 118.4 0.1 1 169 25 28 ARG H H 8.32 0.015 1 170 25 28 ARG HA H 4.08 0.015 1 171 25 28 ARG HB2 H 1.15 0.015 2 172 25 28 ARG HB3 H 1.50 0.015 2 173 25 28 ARG HG2 H 0.92 0.015 2 174 25 28 ARG HG3 H 1.15 0.015 2 175 25 28 ARG HD2 H 2.94 0.015 2 176 25 28 ARG HD3 H 3.03 0.015 2 177 25 28 ARG N N 117.0 0.1 1 178 26 29 TYR H H 8.78 0.015 1 179 26 29 TYR HA H 4.93 0.015 1 180 26 29 TYR HB2 H 2.84 0.015 2 181 26 29 TYR HB3 H 3.33 0.015 2 182 26 29 TYR HD1 H 7.09 0.015 1 183 26 29 TYR HD2 H 7.09 0.015 1 184 26 29 TYR HE1 H 6.67 0.015 1 185 26 29 TYR HE2 H 6.67 0.015 1 186 26 29 TYR N N 122.2 0.1 1 187 27 30 GLY H H 7.88 0.015 1 188 27 30 GLY HA2 H 3.94 0.015 2 189 27 30 GLY HA3 H 4.16 0.015 2 190 27 30 GLY N N 110.3 0.1 1 191 28 31 PHE H H 7.24 0.015 1 192 28 31 PHE HA H 4.61 0.015 1 193 28 31 PHE HB2 H 2.62 0.015 2 194 28 31 PHE HB3 H 2.78 0.015 2 195 28 31 PHE HD1 H 7.15 0.015 1 196 28 31 PHE HD2 H 7.15 0.015 1 197 28 31 PHE HE1 H 7.24 0.015 1 198 28 31 PHE HE2 H 7.24 0.015 1 199 28 31 PHE HZ H 6.91 0.015 1 200 28 31 PHE N N 120.3 0.1 1 201 29 32 PRO HA H 3.43 0.015 1 202 29 32 PRO HB2 H 1.40 0.015 2 203 29 32 PRO HB3 H 1.75 0.015 2 204 29 32 PRO HG2 H 1.50 0.015 1 205 29 32 PRO HG3 H 1.50 0.015 1 206 29 32 PRO HD2 H 3.06 0.015 2 207 29 32 PRO HD3 H 3.84 0.015 2 208 30 33 ARG HA H 4.74 0.015 1 209 31 34 PRO HA H 4.15 0.015 1 210 31 34 PRO HG2 H 1.88 0.015 1 211 31 34 PRO HG3 H 1.88 0.015 1 212 31 34 PRO HD2 H 3.72 0.015 2 213 31 34 PRO HD3 H 4.04 0.015 2 214 32 35 LEU H H 8.74 0.015 1 215 32 35 LEU HA H 4.27 0.015 1 216 32 35 LEU HB2 H 1.48 0.015 2 217 32 35 LEU HB3 H 1.67 0.015 2 218 32 35 LEU HG H 1.72 0.015 1 219 32 35 LEU HD1 H 0.83 0.015 2 220 32 35 LEU HD2 H 0.88 0.015 2 221 32 35 LEU N N 122.6 0.1 1 222 33 36 ARG H H 8.12 0.015 1 223 33 36 ARG HA H 4.36 0.015 1 224 33 36 ARG HB2 H 1.69 0.015 1 225 33 36 ARG HB3 H 1.69 0.015 1 226 33 36 ARG HG2 H 1.54 0.015 1 227 33 36 ARG HG3 H 1.54 0.015 1 228 33 36 ARG HD2 H 3.18 0.015 1 229 33 36 ARG HD3 H 3.18 0.015 1 230 33 36 ARG HE H 7.32 0.015 1 231 33 36 ARG N N 119.5 0.1 1 232 34 37 SER H H 8.40 0.015 1 233 34 37 SER HA H 4.58 0.015 1 234 34 37 SER HB2 H 3.78 0.015 1 235 34 37 SER HB3 H 3.78 0.015 1 236 34 37 SER N N 117.2 0.1 1 237 35 38 GLU H H 8.51 0.015 1 238 35 38 GLU HA H 4.40 0.015 1 239 35 38 GLU HB2 H 1.85 0.015 2 240 35 38 GLU HB3 H 2.05 0.015 2 241 35 38 GLU HG2 H 2.20 0.015 1 242 35 38 GLU HG3 H 2.20 0.015 1 243 35 38 GLU N N 123.2 0.1 1 244 36 39 GLY H H 8.46 0.015 1 245 36 39 GLY HA2 H 3.82 0.015 2 246 36 39 GLY HA3 H 4.01 0.015 2 247 36 39 GLY N N 109.9 0.1 1 248 37 40 ASN H H 8.19 0.015 1 249 37 40 ASN HA H 4.68 0.015 1 250 37 40 ASN HB2 H 2.60 0.015 1 251 37 40 ASN HB3 H 2.60 0.015 1 252 37 40 ASN HD21 H 7.50 0.015 1 253 37 40 ASN HD22 H 6.88 0.015 1 254 37 40 ASN N N 118.5 0.1 1 255 37 40 ASN ND2 N 113.2 0.1 1 256 38 41 ASN H H 8.44 0.015 1 257 38 41 ASN HA H 4.62 0.015 1 258 38 41 ASN HB2 H 2.71 0.015 2 259 38 41 ASN HB3 H 2.79 0.015 2 260 38 41 ASN HD21 H 6.89 0.015 2 261 38 41 ASN HD22 H 7.52 0.015 2 262 38 41 ASN N N 117.5 0.1 1 263 38 41 ASN ND2 N 112.8 0.1 1 264 39 42 TYR H H 7.55 0.015 1 265 39 42 TYR HA H 4.72 0.015 1 266 39 42 TYR HB2 H 2.98 0.015 1 267 39 42 TYR HB3 H 3.09 0.015 1 268 39 42 TYR HD1 H 7.03 0.015 1 269 39 42 TYR HD2 H 7.03 0.015 1 270 39 42 TYR HE1 H 6.76 0.015 1 271 39 42 TYR HE2 H 6.76 0.015 1 272 39 42 TYR N N 117.8 0.1 1 273 40 43 ARG H H 8.43 0.015 1 274 40 43 ARG HA H 4.44 0.015 1 275 40 43 ARG HB2 H 1.81 0.015 1 276 40 43 ARG HB3 H 1.81 0.015 1 277 40 43 ARG HG2 H 1.52 0.015 1 278 40 43 ARG HG3 H 1.52 0.015 1 279 40 43 ARG HD2 H 3.14 0.015 2 280 40 43 ARG HD3 H 3.25 0.015 2 281 40 43 ARG HE H 7.72 0.015 1 282 40 43 ARG N N 122.5 0.1 1 283 41 44 VAL H H 8.10 0.015 1 284 41 44 VAL HA H 4.84 0.015 1 285 41 44 VAL HB H 1.98 0.015 1 286 41 44 VAL HG1 H 0.88 0.015 1 287 41 44 VAL HG2 H 0.79 0.015 1 288 41 44 VAL N N 116.9 0.1 1 289 42 45 TYR H H 8.75 0.015 1 290 42 45 TYR HA H 4.81 0.015 1 291 42 45 TYR HB2 H 2.87 0.015 1 292 42 45 TYR HB3 H 2.46 0.015 1 293 42 45 TYR HD1 H 6.94 0.015 1 294 42 45 TYR HD2 H 6.94 0.015 1 295 42 45 TYR HE1 H 6.39 0.015 1 296 42 45 TYR HE2 H 6.39 0.015 1 297 43 46 SER H H 9.32 0.015 1 298 43 46 SER HA H 4.69 0.015 1 299 43 46 SER HB2 H 4.04 0.015 2 300 43 46 SER HB3 H 4.44 0.015 2 301 43 46 SER N N 117.4 0.1 1 302 44 47 ARG H H 8.83 0.015 1 303 44 47 ARG HA H 3.98 0.015 1 304 44 47 ARG HB2 H 1.91 0.015 1 305 44 47 ARG HB3 H 1.91 0.015 1 306 44 47 ARG HG2 H 1.73 0.015 1 307 44 47 ARG HG3 H 1.73 0.015 1 308 44 47 ARG HD2 H 3.23 0.015 1 309 44 47 ARG HD3 H 3.23 0.015 1 310 44 47 ARG HE H 7.45 0.015 1 311 44 47 ARG N N 121.7 0.1 1 312 45 48 GLU H H 8.96 0.015 1 313 45 48 GLU HA H 4.12 0.015 1 314 45 48 GLU HB2 H 2.07 0.015 2 315 45 48 GLU HB3 H 2.15 0.015 2 316 45 48 GLU HG2 H 2.35 0.015 2 317 45 48 GLU HG3 H 2.51 0.015 2 318 45 48 GLU N N 119.4 0.1 1 319 46 49 GLU H H 8.15 0.015 1 320 46 49 GLU HA H 4.58 0.015 1 321 46 49 GLU HB2 H 1.98 0.015 1 322 46 49 GLU HB3 H 1.98 0.015 1 323 46 49 GLU HG2 H 2.36 0.015 1 324 46 49 GLU HG3 H 2.36 0.015 1 325 46 49 GLU N N 123.7 0.1 1 326 47 50 VAL H H 7.70 0.015 1 327 47 50 VAL HA H 3.31 0.015 1 328 47 50 VAL HB H 2.27 0.015 1 329 47 50 VAL HG1 H 0.86 0.015 1 330 47 50 VAL HG2 H 1.02 0.015 1 331 47 50 VAL N N 118.2 0.1 1 332 48 51 GLU HA H 4.10 0.015 1 333 48 51 GLU HB2 H 2.14 0.015 1 334 48 51 GLU HB3 H 2.14 0.015 1 335 48 51 GLU HG2 H 2.26 0.015 2 336 48 51 GLU HG3 H 2.37 0.015 2 337 49 52 ALA H H 7.79 0.015 1 338 49 52 ALA HA H 4.26 0.015 1 339 49 52 ALA HB H 1.71 0.015 1 340 49 52 ALA N N 123.4 0.1 1 341 50 53 VAL H H 8.36 0.015 1 342 50 53 VAL HA H 3.85 0.015 1 343 50 53 VAL HB H 2.37 0.015 1 344 50 53 VAL HG1 H 0.97 0.015 2 345 50 53 VAL HG2 H 1.04 0.015 2 346 50 53 VAL N N 119.2 0.1 1 347 51 54 ARG H H 8.32 0.015 1 348 51 54 ARG HA H 3.98 0.015 1 349 51 54 ARG HB2 H 1.92 0.015 1 350 51 54 ARG HB3 H 1.92 0.015 1 351 51 54 ARG HG2 H 1.52 0.015 1 352 51 54 ARG HG3 H 1.52 0.015 1 353 51 54 ARG HD2 H 3.20 0.015 2 354 51 54 ARG HD3 H 3.24 0.015 2 355 51 54 ARG HE H 7.88 0.015 1 356 51 54 ARG N N 118.7 0.1 1 357 51 54 ARG NE N 84.9 0.1 1 358 52 55 ARG H H 8.21 0.015 1 359 52 55 ARG HA H 4.06 0.015 1 360 52 55 ARG HB2 H 2.02 0.015 1 361 52 55 ARG HB3 H 2.02 0.015 1 362 52 55 ARG HD2 H 3.15 0.015 2 363 52 55 ARG HD3 H 3.20 0.015 2 364 52 55 ARG HE H 7.58 0.015 1 365 52 55 ARG N N 120.3 0.1 1 366 53 56 VAL H H 8.24 0.015 1 367 53 56 VAL HA H 3.30 0.015 1 368 53 56 VAL HB H 2.37 0.015 1 369 53 56 VAL HG1 H 0.47 0.015 2 370 53 56 VAL HG2 H 0.62 0.015 2 371 53 56 VAL N N 121.4 0.1 1 372 54 57 ALA H H 8.56 0.015 1 373 54 57 ALA HA H 4.12 0.015 1 374 54 57 ALA HB H 1.64 0.015 1 375 54 57 ALA N N 119.7 0.1 1 376 55 58 ARG H H 7.99 0.015 1 377 55 58 ARG HA H 4.15 0.015 1 378 55 58 ARG HB2 H 1.96 0.015 1 379 55 58 ARG HB3 H 1.96 0.015 1 380 55 58 ARG HG2 H 1.65 0.015 1 381 55 58 ARG HG3 H 1.65 0.015 1 382 55 58 ARG HD2 H 3.25 0.015 1 383 55 58 ARG HD3 H 3.25 0.015 1 384 55 58 ARG HE H 7.46 0.015 1 385 55 58 ARG N N 118.0 0.1 1 386 55 58 ARG NE N 84.5 0.1 1 387 56 59 LEU H H 8.28 0.015 1 388 56 59 LEU HA H 3.96 0.015 1 389 56 59 LEU HB2 H 2.05 0.015 2 390 56 59 LEU HB3 H 1.80 0.015 2 391 56 59 LEU HG H 1.82 0.015 1 392 56 59 LEU HD1 H 0.74 0.015 2 393 56 59 LEU HD2 H 0.79 0.015 2 394 56 59 LEU N N 121.4 0.1 1 395 57 60 ILE H H 8.00 0.015 1 396 57 60 ILE HA H 4.16 0.015 1 397 57 60 ILE HB H 1.82 0.015 1 398 57 60 ILE HG2 H 0.89 0.015 1 399 57 60 ILE HD1 H 0.82 0.015 1 400 57 60 ILE N N 117.8 0.1 1 401 58 61 GLN H H 8.18 0.015 1 402 58 61 GLN HA H 4.12 0.015 1 403 58 61 GLN HB2 H 2.16 0.015 1 404 58 61 GLN HB3 H 2.26 0.015 1 405 58 61 GLN HG2 H 2.57 0.015 1 406 58 61 GLN HG3 H 2.47 0.015 1 407 58 61 GLN HE21 H 6.89 0.015 2 408 58 61 GLN HE22 H 7.50 0.015 2 409 58 61 GLN N N 117.6 0.1 1 410 58 61 GLN NE2 N 111.1 0.1 1 411 59 62 GLU H H 9.15 0.015 1 412 59 62 GLU HA H 4.41 0.015 1 413 59 62 GLU HB2 H 2.16 0.015 1 414 59 62 GLU HB3 H 2.16 0.015 1 415 59 62 GLU HG2 H 2.30 0.015 2 416 59 62 GLU HG3 H 2.44 0.015 2 417 59 62 GLU N N 115.7 0.1 1 418 60 63 GLU H H 7.28 0.015 1 419 60 63 GLU HA H 4.63 0.015 1 420 60 63 GLU HB2 H 2.24 0.015 1 421 60 63 GLU HB3 H 2.24 0.015 1 422 60 63 GLU HG2 H 2.32 0.015 1 423 60 63 GLU HG3 H 2.32 0.015 1 424 60 63 GLU N N 114.4 0.1 1 425 61 64 GLY H H 7.26 0.015 1 426 61 64 GLY HA2 H 3.93 0.015 1 427 61 64 GLY HA3 H 3.93 0.015 1 428 61 64 GLY N N 107.3 0.1 1 429 62 65 LEU H H 7.28 0.015 1 430 62 65 LEU HA H 4.26 0.015 1 431 62 65 LEU HB2 H 1.11 0.015 2 432 62 65 LEU HB3 H 1.58 0.015 2 433 62 65 LEU HG H 1.58 0.015 1 434 62 65 LEU HD1 H 0.74 0.015 1 435 62 65 LEU HD2 H 0.76 0.015 1 436 62 65 LEU N N 120.2 0.1 1 437 63 66 SER H H 8.42 0.015 1 438 63 66 SER HA H 4.42 0.015 1 439 63 66 SER HB2 H 3.97 0.015 2 440 63 66 SER HB3 H 4.23 0.015 2 441 63 66 SER N N 115.4 0.1 1 442 64 67 VAL H H 8.46 0.015 1 443 64 67 VAL HA H 3.09 0.015 1 444 64 67 VAL HB H 1.73 0.015 1 445 64 67 VAL HG1 H 0.08 0.015 1 446 64 67 VAL HG2 H 0.86 0.015 1 447 64 67 VAL N N 120.9 0.1 1 448 65 68 SER H H 7.90 0.015 1 449 65 68 SER HA H 3.23 0.015 1 450 65 68 SER HB2 H 3.72 0.015 2 451 65 68 SER HB3 H 3.75 0.015 2 452 65 68 SER N N 110.9 0.1 1 453 66 69 GLU H H 7.44 0.015 1 454 66 69 GLU HA H 3.89 0.015 1 455 66 69 GLU HB2 H 1.87 0.015 2 456 66 69 GLU HB3 H 2.08 0.015 2 457 66 69 GLU HG2 H 2.20 0.015 1 458 66 69 GLU HG3 H 2.20 0.015 1 459 66 69 GLU N N 122.1 0.1 1 460 67 70 ALA H H 8.49 0.015 1 461 67 70 ALA HA H 3.75 0.015 1 462 67 70 ALA HB H 1.24 0.015 1 463 67 70 ALA N N 123.5 0.1 1 464 68 71 ILE H H 7.99 0.015 1 465 68 71 ILE HA H 2.74 0.015 1 466 68 71 ILE HB H 1.01 0.015 1 467 68 71 ILE HG12 H -0.37 0.015 1 468 68 71 ILE HG13 H 0.97 0.015 1 469 68 71 ILE HG2 H 0.25 0.015 1 470 68 71 ILE HD1 H -0.28 0.015 1 471 68 71 ILE N N 117.1 0.1 1 472 69 72 ALA H H 7.44 0.015 1 473 69 72 ALA HA H 3.87 0.015 1 474 69 72 ALA HB H 1.36 0.015 1 475 69 72 ALA N N 119.8 0.1 1 476 70 73 GLN H H 7.62 0.015 1 477 70 73 GLN HA H 3.91 0.015 1 478 70 73 GLN HB2 H 1.97 0.015 1 479 70 73 GLN HB3 H 2.04 0.015 1 480 70 73 GLN HG2 H 2.19 0.015 2 481 70 73 GLN HG3 H 2.32 0.015 2 482 70 73 GLN HE21 H 6.70 0.015 2 483 70 73 GLN HE22 H 7.44 0.015 2 484 70 73 GLN N N 116.2 0.1 1 485 70 73 GLN NE2 N 111.3 0.1 1 486 71 74 VAL H H 7.61 0.015 1 487 71 74 VAL HA H 3.84 0.015 1 488 71 74 VAL HB H 1.73 0.015 1 489 71 74 VAL HG1 H 0.94 0.015 1 490 71 74 VAL HG2 H 0.83 0.015 1 491 71 74 VAL N N 118.7 0.1 1 492 72 75 LYS H H 8.24 0.015 1 493 72 75 LYS HA H 4.13 0.015 1 494 72 75 LYS HB2 H 1.74 0.015 1 495 72 75 LYS HB3 H 1.86 0.015 1 496 72 75 LYS HG2 H 1.35 0.015 1 497 72 75 LYS HG3 H 1.57 0.015 1 498 72 75 LYS HD2 H 1.65 0.015 1 499 72 75 LYS HD3 H 1.65 0.015 1 500 72 75 LYS HE2 H 2.99 0.015 1 501 72 75 LYS HE3 H 2.99 0.015 1 502 72 75 LYS N N 119.6 0.1 1 503 73 76 THR H H 7.55 0.015 1 504 73 76 THR HA H 4.32 0.015 1 505 73 76 THR HB H 4.30 0.015 1 506 73 76 THR HG2 H 1.24 0.015 1 507 73 76 THR N N 111.3 0.1 1 508 74 77 GLU H H 7.89 0.015 1 509 74 77 GLU HA H 4.61 0.015 1 510 74 77 GLU HB2 H 2.00 0.015 1 511 74 77 GLU HB3 H 2.00 0.015 1 512 74 77 GLU HG2 H 2.32 0.015 2 513 74 77 GLU HG3 H 2.44 0.015 2 514 74 77 GLU N N 124.4 0.1 1 515 75 78 PRO HA H 4.74 0.015 1 516 75 78 PRO HB2 H 1.91 0.015 2 517 75 78 PRO HB3 H 2.37 0.015 2 518 75 78 PRO HG2 H 2.05 0.015 1 519 75 78 PRO HG3 H 2.05 0.015 1 520 75 78 PRO HD2 H 3.68 0.015 2 521 75 78 PRO HD3 H 3.88 0.015 2 522 76 79 PRO HA H 4.45 0.015 1 523 76 79 PRO HB2 H 1.96 0.015 2 524 76 79 PRO HB3 H 2.31 0.015 2 525 76 79 PRO HG2 H 2.05 0.015 1 526 76 79 PRO HG3 H 2.05 0.015 1 527 76 79 PRO HD2 H 3.66 0.015 2 528 76 79 PRO HD3 H 3.83 0.015 2 529 77 80 ARG H H 8.53 0.015 1 530 77 80 ARG HA H 4.35 0.015 1 531 77 80 ARG HB2 H 1.76 0.015 2 532 77 80 ARG HB3 H 1.89 0.015 2 533 77 80 ARG HG2 H 1.69 0.015 1 534 77 80 ARG HG3 H 1.69 0.015 1 535 77 80 ARG HD2 H 3.21 0.015 1 536 77 80 ARG HD3 H 3.21 0.015 1 537 77 80 ARG HE H 7.27 0.015 1 538 77 80 ARG N N 122.3 0.1 1 539 77 80 ARG NE N 85.1 0.1 1 540 78 81 GLU H H 8.01 0.015 1 541 78 81 GLU HA H 4.14 0.015 1 542 78 81 GLU HB2 H 1.90 0.015 1 543 78 81 GLU HB3 H 2.05 0.015 1 544 78 81 GLU HG2 H 2.20 0.015 1 545 78 81 GLU HG3 H 2.20 0.015 1 546 78 81 GLU N N 126.7 0.1 1 stop_ save_