data_15035 ####################### # 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 15035 _BMRB_flat_file_name bmr15035.str _Entry_type original _Submission_date 2006-11-16 _Accession_date 2006-11-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Sequence corresponds to CarA(Nter) plus a His-tag at the N-end' 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" 408 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15023 CarA(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 ? 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 h6CarA(Nter) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label h6CarA(Nter $h6CarA(Nter) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_h6CarA(Nter) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common h6CarA(Nter) _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function carotenogenesis 'DNA binding' repressor stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MTLRIRTIARMTGIREATLR AWERRYGFPRPLRSEGNNYR VYSREEVEAVRRVARLIQEE GLSVSEAIAQVKTEPPRE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 THR 23 3 LEU 24 4 ARG 25 5 ILE 26 6 ARG 27 7 THR 28 8 ILE 29 9 ALA 30 10 ARG 31 11 MET 32 12 THR 33 13 GLY 34 14 ILE 35 15 ARG 36 16 GLU 37 17 ALA 38 18 THR 39 19 LEU 40 20 ARG 41 21 ALA 42 22 TRP 43 23 GLU 44 24 ARG 45 25 ARG 46 26 TYR 47 27 GLY 48 28 PHE 49 29 PRO 50 30 ARG 51 31 PRO 52 32 LEU 53 33 ARG 54 34 SER 55 35 GLU 56 36 GLY 57 37 ASN 58 38 ASN 59 39 TYR 60 40 ARG 61 41 VAL 62 42 TYR 63 43 SER 64 44 ARG 65 45 GLU 66 46 GLU 67 47 VAL 68 48 GLU 69 49 ALA 70 50 VAL 71 51 ARG 72 52 ARG 73 53 VAL 74 54 ALA 75 55 ARG 76 56 LEU 77 57 ILE 78 58 GLN 79 59 GLU 80 60 GLU 81 61 GLY 82 62 LEU 83 63 SER 84 64 VAL 85 65 SER 86 66 GLU 87 67 ALA 88 68 ILE 89 69 ALA 90 70 GLN 91 71 VAL 92 72 LYS 93 73 THR 94 74 GLU 95 75 PRO 96 76 PRO 97 77 ARG 98 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 15023 CarA(Nter) 82.65 81 100.00 100.00 2.09e-48 PDB 2JML "Solution Structure Of The N-Terminal Domain Of Cara Repressor" 82.65 81 100.00 100.00 2.09e-48 EMBL CAA79964 "transcriptional repressor of the light-inducible carB operon [Myxococcus xanthus]" 79.59 288 100.00 100.00 5.18e-44 GB ABF89801 "B12 binding domain/transcriptional regulator, MerR family [Myxococcus xanthus DK 1622]" 79.59 288 100.00 100.00 5.18e-44 REF WP_011551024 "transcriptional regulator [Myxococcus xanthus]" 79.59 288 100.00 100.00 5.18e-44 SP Q50899 "RecName: Full=HTH-type transcriptional repressor CarA" 79.59 288 100.00 100.00 5.18e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $h6CarA(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 $h6CarA(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 $h6CarA(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 $h6CarA(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 $h6CarA(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 Avance _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 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name h6CarA(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 -17 3 SER HA H 4.52 0.015 5 2 -17 3 SER HB2 H 3.86 0.015 2 3 -17 3 SER HB3 H 3.81 0.015 2 4 -16 4 SER HA H 4.37 0.015 5 5 -16 4 SER HB2 H 3.79 0.015 5 6 -16 4 SER HB3 H 3.79 0.015 5 7 -15 5 HIS HB2 H 3.15 0.015 2 8 -15 5 HIS HB3 H 3.07 0.015 2 9 -15 5 HIS HD2 H 7.13 0.015 5 10 -14 6 HIS HB2 H 3.13 0.015 2 11 -14 6 HIS HB3 H 3.04 0.015 2 12 -14 6 HIS HD2 H 7.10 0.015 5 13 -13 7 HIS HB2 H 3.12 0.015 2 14 -13 7 HIS HB3 H 3.02 0.015 2 15 -13 7 HIS HD2 H 7.09 0.015 5 16 -12 8 HIS HB2 H 3.10 0.015 2 17 -12 8 HIS HB3 H 3.00 0.015 2 18 -12 8 HIS HD2 H 7.06 0.015 5 19 -11 9 HIS HB2 H 3.06 0.015 2 20 -11 9 HIS HB3 H 2.96 0.015 2 21 -11 9 HIS HD2 H 7.02 0.015 5 22 -10 10 HIS HA H 4.67 0.015 5 23 -10 10 HIS HB2 H 3.21 0.015 2 24 -10 10 HIS HB3 H 3.13 0.015 2 25 -10 10 HIS HD2 H 7.18 0.015 5 26 -9 11 SER H H 8.21 0.015 1 27 -9 11 SER HA H 4.39 0.015 1 28 -9 11 SER HB2 H 3.86 0.015 1 29 -9 11 SER HB3 H 3.86 0.015 1 30 -9 11 SER N N 115.5 0.1 1 31 -8 12 SER H H 8.31 0.015 1 32 -8 12 SER HA H 4.46 0.015 1 33 -8 12 SER HB2 H 3.85 0.015 1 34 -8 12 SER HB3 H 3.85 0.015 1 35 -7 13 GLY H H 8.41 0.015 1 36 -7 13 GLY HA2 H 3.95 0.015 1 37 -7 13 GLY HA3 H 3.95 0.015 1 38 -7 13 GLY N N 110.7 0.1 1 39 -6 14 LEU H H 8.09 0.015 1 40 -6 14 LEU HA H 4.34 0.015 1 41 -6 14 LEU HB2 H 1.59 0.015 2 42 -6 14 LEU HB3 H 1.53 0.015 2 43 -6 14 LEU HG H 1.53 0.015 1 44 -6 14 LEU HD1 H 0.88 0.015 2 45 -6 14 LEU HD2 H 0.83 0.015 2 46 -6 14 LEU N N 121.7 0.1 1 47 -5 15 VAL H H 8.13 0.015 1 48 -5 15 VAL HA H 4.39 0.015 1 49 -5 15 VAL HB H 2.04 0.015 1 50 -5 15 VAL HG1 H 0.93 0.015 2 51 -5 15 VAL HG2 H 0.91 0.015 2 52 -5 15 VAL N N 122.8 0.1 1 53 -4 16 PRO HD2 H 3.80 0.015 2 54 -4 16 PRO HD3 H 3.64 0.015 2 55 -3 17 ARG H H 7.78 0.015 1 56 -3 17 ARG HA H 4.29 0.015 1 57 -3 17 ARG N N 119.0 0.1 1 58 -2 18 GLY H H 8.54 0.015 1 59 -2 18 GLY HA2 H 3.98 0.015 1 60 -2 18 GLY HA3 H 3.98 0.015 1 61 -2 18 GLY N N 110.5 0.1 1 62 -1 19 SER H H 8.53 0.015 1 63 -1 19 SER HA H 4.47 0.015 1 64 -1 19 SER HB2 H 3.91 0.015 2 65 -1 19 SER HB3 H 3.88 0.015 2 66 -1 19 SER N N 118.4 0.1 1 67 0 20 HIS H H 8.32 0.015 1 68 0 20 HIS N N 114.5 0.1 1 69 1 21 MET H H 8.59 0.015 1 70 1 21 MET N N 120.6 0.1 1 71 2 22 THR H H 8.14 0.015 1 72 2 22 THR HB H 4.12 0.015 1 73 2 22 THR HG2 H 1.09 0.015 1 74 2 22 THR N N 114.4 0.1 1 75 3 23 LEU H H 8.99 0.015 1 76 3 23 LEU HG H 1.61 0.015 1 77 3 23 LEU HD1 H 0.81 0.015 2 78 3 23 LEU HD2 H 0.85 0.015 2 79 3 23 LEU N N 122.5 0.1 1 80 4 24 ARG H H 8.21 0.015 1 81 4 24 ARG N N 119.5 0.1 1 82 5 25 ILE H H 9.19 0.015 1 83 5 25 ILE HA H 3.69 0.015 1 84 5 25 ILE HB H 2.03 0.015 1 85 5 25 ILE HG12 H 1.14 0.015 2 86 5 25 ILE HG13 H 1.22 0.015 2 87 5 25 ILE HG2 H 0.98 0.015 1 88 5 25 ILE HD1 H 0.62 0.015 1 89 5 25 ILE N N 122.8 0.1 1 90 6 26 ARG H H 8.31 0.015 1 91 6 26 ARG N N 120.9 0.1 1 92 7 27 THR H H 7.24 0.015 1 93 7 27 THR HA H 3.98 0.015 1 94 7 27 THR HB H 4.31 0.015 1 95 7 27 THR HG2 H 1.35 0.015 1 96 7 27 THR N N 116.6 0.1 1 97 8 28 ILE H H 7.68 0.015 1 98 8 28 ILE HA H 3.50 0.015 1 99 8 28 ILE HB H 1.74 0.015 1 100 8 28 ILE HG12 H 0.73 0.015 2 101 8 28 ILE HG13 H 1.50 0.015 2 102 8 28 ILE HG2 H 0.67 0.015 1 103 8 28 ILE HD1 H 0.18 0.015 1 104 8 28 ILE N N 120.8 0.1 1 105 9 29 ALA H H 8.27 0.015 1 106 9 29 ALA HA H 4.18 0.015 1 107 9 29 ALA HB H 1.46 0.015 1 108 9 29 ALA N N 125.7 0.1 1 109 10 30 ARG H H 7.68 0.015 1 110 10 30 ARG N N 118.6 0.1 1 111 11 31 MET H H 8.30 0.015 1 112 11 31 MET HA H 4.18 0.015 1 113 11 31 MET HB2 H 2.13 0.015 2 114 11 31 MET HB3 H 2.54 0.015 2 115 11 31 MET HG2 H 2.78 0.015 2 116 11 31 MET HG3 H 2.13 0.015 2 117 11 31 MET N N 115.8 0.1 1 118 12 32 THR H H 7.78 0.015 1 119 12 32 THR HA H 4.39 0.015 1 120 12 32 THR HB H 4.10 0.015 1 121 12 32 THR HG2 H 1.22 0.015 1 122 12 32 THR N N 105.4 0.1 1 123 13 33 GLY H H 7.94 0.015 1 124 13 33 GLY HA2 H 3.74 0.015 2 125 13 33 GLY HA3 H 4.12 0.015 2 126 13 33 GLY N N 110.9 0.1 1 127 14 34 ILE H H 7.51 0.015 1 128 14 34 ILE HA H 4.04 0.015 1 129 14 34 ILE HB H 1.46 0.015 1 130 14 34 ILE HG12 H 1.08 0.015 2 131 14 34 ILE HG13 H 1.23 0.015 2 132 14 34 ILE HG2 H 0.45 0.015 1 133 14 34 ILE HD1 H 0.76 0.015 1 134 14 34 ILE N N 122.9 0.1 1 135 15 35 ARG H H 8.03 0.015 1 136 15 35 ARG HA H 3.98 0.015 1 137 15 35 ARG N N 123.2 0.1 1 138 16 36 GLU H H 9.13 0.015 1 139 16 36 GLU HA H 3.50 0.015 1 140 16 36 GLU HB2 H 1.95 0.015 1 141 16 36 GLU HB3 H 1.95 0.015 1 142 16 36 GLU HG2 H 2.08 0.015 1 143 16 36 GLU HG3 H 2.08 0.015 1 144 16 36 GLU N N 124.7 0.1 1 145 17 37 ALA H H 8.69 0.015 1 146 17 37 ALA HA H 3.94 0.015 1 147 17 37 ALA HB H 1.35 0.015 1 148 17 37 ALA N N 117.7 0.1 1 149 18 38 THR H H 6.98 0.015 1 150 18 38 THR HA H 3.73 0.015 1 151 18 38 THR HB H 3.92 0.015 1 152 18 38 THR HG2 H 0.44 0.015 1 153 18 38 THR N N 116.6 0.1 1 154 19 39 LEU H H 7.29 0.015 1 155 19 39 LEU HA H 3.45 0.015 1 156 19 39 LEU HB2 H 1.23 0.015 2 157 19 39 LEU HB3 H 1.04 0.015 2 158 19 39 LEU HG H 1.23 0.015 1 159 19 39 LEU HD1 H 0.53 0.015 2 160 19 39 LEU HD2 H 0.44 0.015 2 161 19 39 LEU N N 119.7 0.1 1 162 20 40 ARG H H 8.27 0.015 1 163 20 40 ARG HA H 4.08 0.015 1 164 20 40 ARG HB2 H 1.79 0.015 1 165 20 40 ARG HB3 H 1.79 0.015 1 166 20 40 ARG N N 115.9 0.1 1 167 21 41 ALA H H 7.57 0.015 1 168 21 41 ALA HA H 4.25 0.015 1 169 21 41 ALA HB H 1.67 0.015 1 170 21 41 ALA N N 123.9 0.1 1 171 22 42 TRP H H 8.98 0.015 1 172 22 42 TRP HA H 4.90 0.015 1 173 22 42 TRP HB2 H 3.92 0.015 2 174 22 42 TRP HB3 H 3.84 0.015 2 175 22 42 TRP HD1 H 7.11 0.015 1 176 22 42 TRP HE1 H 10.06 0.015 1 177 22 42 TRP HE3 H 7.47 0.015 1 178 22 42 TRP HZ2 H 7.27 0.015 1 179 22 42 TRP HZ3 H 6.90 0.015 1 180 22 42 TRP HH2 H 6.87 0.015 1 181 22 42 TRP N N 121.9 0.1 1 182 22 42 TRP NE1 N 127.9 0.1 1 183 23 43 GLU H H 8.60 0.015 1 184 23 43 GLU HA H 4.08 0.015 1 185 23 43 GLU HB2 H 2.24 0.015 2 186 23 43 GLU HB3 H 2.11 0.015 2 187 23 43 GLU HG2 H 2.62 0.015 1 188 23 43 GLU HG3 H 2.62 0.015 1 189 23 43 GLU N N 123.0 0.1 1 190 24 44 ARG H H 7.78 0.015 1 191 24 44 ARG HA H 4.11 0.015 1 192 24 44 ARG N N 118.4 0.1 1 193 25 45 ARG H H 8.30 0.015 1 194 25 45 ARG N N 117.0 0.1 1 195 26 46 TYR HA H 4.91 0.015 1 196 26 46 TYR HB2 H 2.82 0.015 2 197 26 46 TYR HB3 H 3.32 0.015 2 198 26 46 TYR HD1 H 7.07 0.015 1 199 26 46 TYR HD2 H 7.07 0.015 1 200 26 46 TYR HE1 H 6.66 0.015 1 201 26 46 TYR HE2 H 6.66 0.015 1 202 27 47 GLY H H 7.86 0.015 1 203 27 47 GLY HA2 H 3.84 0.015 2 204 27 47 GLY HA3 H 4.15 0.015 2 205 27 47 GLY N N 110.3 0.1 1 206 28 48 PHE H H 7.23 0.015 1 207 28 48 PHE HA H 4.60 0.015 1 208 28 48 PHE HB2 H 2.60 0.015 2 209 28 48 PHE HB3 H 2.77 0.015 2 210 28 48 PHE HD1 H 7.14 0.015 1 211 28 48 PHE HD2 H 7.14 0.015 1 212 28 48 PHE HE1 H 7.23 0.015 1 213 28 48 PHE HE2 H 7.23 0.015 1 214 28 48 PHE HZ H 6.90 0.015 1 215 28 48 PHE N N 120.3 0.1 1 216 32 52 LEU H H 8.73 0.015 1 217 32 52 LEU HA H 4.26 0.015 1 218 32 52 LEU HB2 H 1.46 0.015 2 219 32 52 LEU HB3 H 1.66 0.015 2 220 32 52 LEU HG H 1.67 0.015 1 221 32 52 LEU HD1 H 0.87 0.015 2 222 32 52 LEU HD2 H 0.82 0.015 2 223 32 52 LEU N N 122.5 0.1 1 224 33 53 ARG H H 8.10 0.015 1 225 33 53 ARG HA H 4.34 0.015 1 226 33 53 ARG HB2 H 1.73 0.015 1 227 33 53 ARG HB3 H 1.73 0.015 1 228 33 53 ARG HG2 H 1.50 0.015 1 229 33 53 ARG HG3 H 1.50 0.015 1 230 33 53 ARG N N 119.5 0.1 1 231 34 54 SER H H 8.40 0.015 1 232 34 54 SER HA H 4.58 0.015 1 233 34 54 SER HB2 H 3.77 0.015 1 234 34 54 SER HB3 H 3.77 0.015 1 235 34 54 SER N N 117.3 0.1 1 236 35 55 GLU H H 8.51 0.015 1 237 35 55 GLU HA H 4.39 0.015 1 238 35 55 GLU HB2 H 1.85 0.015 2 239 35 55 GLU HB3 H 2.03 0.015 2 240 35 55 GLU HG2 H 2.29 0.015 2 241 35 55 GLU HG3 H 2.18 0.015 2 242 35 55 GLU N N 123.2 0.1 1 243 36 56 GLY H H 8.46 0.015 1 244 36 56 GLY HA2 H 3.80 0.015 2 245 36 56 GLY HA3 H 3.99 0.015 2 246 36 56 GLY N N 109.9 0.1 1 247 37 57 ASN H H 8.19 0.015 1 248 37 57 ASN HA H 4.66 0.015 1 249 37 57 ASN HB2 H 2.59 0.015 1 250 37 57 ASN HB3 H 2.59 0.015 1 251 37 57 ASN HD21 H 7.49 0.015 2 252 37 57 ASN HD22 H 6.86 0.015 2 253 37 57 ASN N N 118.5 0.1 1 254 37 57 ASN ND2 N 113.2 0.1 1 255 38 58 ASN H H 8.43 0.015 1 256 38 58 ASN HA H 4.61 0.015 1 257 38 58 ASN HB2 H 2.69 0.015 2 258 38 58 ASN HB3 H 2.78 0.015 2 259 38 58 ASN HD21 H 6.88 0.015 2 260 38 58 ASN HD22 H 7.52 0.015 2 261 38 58 ASN N N 117.5 0.1 1 262 38 58 ASN ND2 N 112.8 0.1 1 263 39 59 TYR H H 7.55 0.015 1 264 39 59 TYR HA H 4.70 0.015 1 265 39 59 TYR HB2 H 2.96 0.015 1 266 39 59 TYR HB3 H 3.06 0.015 1 267 39 59 TYR HD1 H 7.01 0.015 1 268 39 59 TYR HD2 H 7.01 0.015 1 269 39 59 TYR HE1 H 6.74 0.015 1 270 39 59 TYR HE2 H 6.74 0.015 1 271 39 59 TYR N N 117.8 0.1 1 272 40 60 ARG H H 8.42 0.015 1 273 40 60 ARG HE H 7.68 0.015 1 274 40 60 ARG N N 122.4 0.1 1 275 41 61 VAL H H 8.09 0.015 1 276 41 61 VAL HA H 4.80 0.015 1 277 41 61 VAL HB H 1.97 0.015 1 278 41 61 VAL HG1 H 0.86 0.015 1 279 41 61 VAL HG2 H 0.77 0.015 1 280 41 61 VAL N N 116.7 0.1 1 281 42 62 TYR H H 8.74 0.015 1 282 42 62 TYR HB2 H 2.85 0.015 1 283 42 62 TYR HB3 H 2.44 0.015 1 284 42 62 TYR HD1 H 6.93 0.015 1 285 42 62 TYR HD2 H 6.93 0.015 1 286 42 62 TYR HE1 H 6.38 0.015 1 287 42 62 TYR HE2 H 6.38 0.015 1 288 42 62 TYR N N 119.6 0.1 1 289 43 63 SER H H 9.31 0.015 1 290 43 63 SER HA H 4.67 0.015 1 291 43 63 SER HB2 H 4.02 0.015 2 292 43 63 SER HB3 H 4.42 0.015 2 293 43 63 SER N N 117.3 0.1 1 294 44 64 ARG H H 8.82 0.015 1 295 44 64 ARG HA H 3.96 0.015 1 296 44 64 ARG HB2 H 1.90 0.015 1 297 44 64 ARG HB3 H 1.90 0.015 1 298 44 64 ARG HG2 H 1.71 0.015 1 299 44 64 ARG HG3 H 1.71 0.015 1 300 44 64 ARG N N 121.8 0.1 1 301 45 65 GLU H H 8.93 0.015 1 302 45 65 GLU HA H 4.11 0.015 1 303 45 65 GLU HB2 H 2.07 0.015 2 304 45 65 GLU HB3 H 2.14 0.015 2 305 45 65 GLU HG2 H 2.35 0.015 2 306 45 65 GLU HG3 H 2.49 0.015 2 307 45 65 GLU N N 119.4 0.1 1 308 46 66 GLU H H 8.14 0.015 1 309 46 66 GLU HA H 4.54 0.015 1 310 46 66 GLU N N 123.4 0.1 1 311 47 67 VAL H H 7.68 0.015 1 312 47 67 VAL HA H 3.30 0.015 1 313 47 67 VAL HB H 2.26 0.015 1 314 47 67 VAL HG1 H 0.84 0.015 1 315 47 67 VAL HG2 H 1.00 0.015 1 316 47 67 VAL N N 118.2 0.1 1 317 49 69 ALA H H 7.78 0.015 1 318 49 69 ALA HA H 4.24 0.015 1 319 49 69 ALA HB H 1.70 0.015 1 320 49 69 ALA N N 123.2 0.1 1 321 50 70 VAL H H 8.35 0.015 1 322 50 70 VAL HA H 3.84 0.015 1 323 50 70 VAL HB H 2.36 0.015 1 324 50 70 VAL HG1 H 0.96 0.015 2 325 50 70 VAL HG2 H 1.03 0.015 2 326 50 70 VAL N N 119.2 0.1 1 327 51 71 ARG H H 8.30 0.015 1 328 51 71 ARG HA H 3.98 0.015 1 329 51 71 ARG HB3 H 1.95 0.015 2 330 51 71 ARG HE H 7.88 0.015 1 331 51 71 ARG NE N 84.9 0.1 1 332 52 72 ARG H H 8.20 0.015 1 333 52 72 ARG HA H 4.03 0.015 1 334 52 72 ARG N N 120.2 0.1 1 335 53 73 VAL H H 8.23 0.015 1 336 53 73 VAL HA H 3.29 0.015 1 337 53 73 VAL HB H 2.36 0.015 1 338 53 73 VAL HG1 H 0.46 0.015 2 339 53 73 VAL HG2 H 0.61 0.015 2 340 53 73 VAL N N 121.3 0.1 1 341 54 74 ALA H H 8.54 0.015 1 342 54 74 ALA HA H 4.11 0.015 1 343 54 74 ALA HB H 1.63 0.015 1 344 54 74 ALA N N 119.7 0.1 1 345 55 75 ARG H H 7.98 0.015 1 346 55 75 ARG HE H 7.45 0.015 1 347 55 75 ARG N N 117.9 0.1 1 348 55 75 ARG NE N 84.5 0.1 1 349 56 76 LEU H H 8.27 0.015 1 350 56 76 LEU HA H 3.94 0.015 1 351 56 76 LEU HB2 H 1.80 0.015 1 352 56 76 LEU HB3 H 1.80 0.015 1 353 56 76 LEU HG H 1.81 0.015 1 354 56 76 LEU HD1 H 0.72 0.015 2 355 56 76 LEU HD2 H 0.78 0.015 2 356 56 76 LEU N N 121.3 0.1 1 357 57 77 ILE H H 7.99 0.015 1 358 57 77 ILE HA H 4.14 0.015 1 359 57 77 ILE HB H 1.81 0.015 1 360 57 77 ILE HG2 H 0.88 0.015 1 361 57 77 ILE HD1 H 0.82 0.015 1 362 57 77 ILE N N 117.9 0.1 1 363 58 78 GLN H H 8.20 0.015 1 364 58 78 GLN HA H 4.11 0.015 1 365 58 78 GLN HB2 H 2.14 0.015 1 366 58 78 GLN HB3 H 2.24 0.015 1 367 58 78 GLN HG2 H 2.58 0.015 1 368 58 78 GLN HG3 H 2.45 0.015 1 369 58 78 GLN HE21 H 7.88 0.015 2 370 58 78 GLN HE22 H 7.48 0.015 2 371 58 78 GLN N N 117.5 0.1 1 372 58 78 GLN NE2 N 110.9 0.1 1 373 59 79 GLU H H 9.13 0.015 1 374 59 79 GLU HA H 4.40 0.015 1 375 59 79 GLU HB2 H 2.28 0.015 2 376 59 79 GLU HB3 H 2.15 0.015 2 377 59 79 GLU HG2 H 2.43 0.015 1 378 59 79 GLU HG3 H 2.43 0.015 1 379 59 79 GLU N N 115.6 0.1 1 380 60 80 GLU H H 7.26 0.015 1 381 60 80 GLU HA H 4.62 0.015 1 382 60 80 GLU HB2 H 2.22 0.015 1 383 60 80 GLU HB3 H 2.22 0.015 1 384 60 80 GLU HG2 H 2.31 0.015 1 385 60 80 GLU HG3 H 2.31 0.015 1 386 60 80 GLU N N 114.3 0.1 1 387 61 81 GLY H H 7.26 0.015 1 388 61 81 GLY HA2 H 3.92 0.015 1 389 61 81 GLY HA3 H 3.92 0.015 1 390 61 81 GLY N N 107.3 0.1 1 391 62 82 LEU H H 7.27 0.015 1 392 62 82 LEU HA H 4.25 0.015 1 393 62 82 LEU HB2 H 1.10 0.015 2 394 62 82 LEU HB3 H 1.57 0.015 2 395 62 82 LEU HG H 1.57 0.015 1 396 62 82 LEU HD1 H 0.72 0.015 1 397 62 82 LEU HD2 H 0.75 0.015 1 398 62 82 LEU N N 120.1 0.1 1 399 63 83 SER H H 8.41 0.015 1 400 63 83 SER HA H 4.40 0.015 1 401 63 83 SER HB2 H 3.78 0.015 1 402 63 83 SER HB3 H 3.78 0.015 1 403 63 83 SER N N 115.4 0.1 1 404 64 84 VAL H H 8.45 0.015 1 405 64 84 VAL HA H 3.08 0.015 1 406 64 84 VAL HB H 1.72 0.015 1 407 64 84 VAL HG1 H 0.06 0.015 1 408 64 84 VAL HG2 H 0.84 0.015 1 409 64 84 VAL N N 121.0 0.1 1 410 65 85 SER H H 7.90 0.015 1 411 65 85 SER HA H 3.22 0.015 1 412 65 85 SER HB2 H 3.71 0.015 2 413 65 85 SER HB3 H 3.74 0.015 2 414 65 85 SER N N 110.9 0.1 1 415 66 86 GLU H H 7.43 0.015 1 416 66 86 GLU HA H 3.88 0.015 1 417 66 86 GLU HB2 H 1.86 0.015 2 418 66 86 GLU HB3 H 2.07 0.015 2 419 66 86 GLU HG2 H 2.19 0.015 1 420 66 86 GLU HG3 H 2.19 0.015 1 421 66 86 GLU N N 122.1 0.1 1 422 67 87 ALA H H 8.48 0.015 1 423 67 87 ALA HA H 3.73 0.015 1 424 67 87 ALA HB H 1.23 0.015 1 425 67 87 ALA N N 123.5 0.1 1 426 68 88 ILE H H 7.99 0.015 1 427 68 88 ILE HA H 2.72 0.015 1 428 68 88 ILE HB H 0.99 0.015 1 429 68 88 ILE HG13 H 0.95 0.015 2 430 68 88 ILE HG2 H 0.24 0.015 1 431 68 88 ILE HD1 H -0.29 0.015 1 432 68 88 ILE N N 117.1 0.1 1 433 69 89 ALA H H 7.43 0.015 1 434 69 89 ALA HA H 3.86 0.015 1 435 69 89 ALA HB H 1.35 0.015 1 436 69 89 ALA N N 119.8 0.1 1 437 70 90 GLN H H 7.62 0.015 1 438 70 90 GLN HA H 3.89 0.015 1 439 70 90 GLN HB2 H 1.96 0.015 1 440 70 90 GLN HB3 H 2.03 0.015 1 441 70 90 GLN HG2 H 2.16 0.015 2 442 70 90 GLN HG3 H 2.30 0.015 2 443 70 90 GLN HE21 H 6.68 0.015 2 444 70 90 GLN HE22 H 7.44 0.015 2 445 70 90 GLN N N 116.3 0.1 1 446 70 90 GLN NE2 N 111.3 0.1 1 447 71 91 VAL H H 7.61 0.015 1 448 71 91 VAL HA H 3.83 0.015 1 449 71 91 VAL HB H 1.72 0.015 1 450 71 91 VAL HG1 H 0.93 0.015 1 451 71 91 VAL HG2 H 0.82 0.015 1 452 71 91 VAL N N 118.6 0.1 1 453 72 92 LYS H H 8.23 0.015 1 454 72 92 LYS HA H 4.12 0.015 1 455 72 92 LYS N N 119.4 0.1 1 456 73 93 THR H H 7.53 0.015 1 457 73 93 THR HA H 4.31 0.015 1 458 73 93 THR HB H 4.29 0.015 1 459 73 93 THR HG2 H 1.23 0.015 1 460 73 93 THR N N 111.1 0.1 1 461 74 94 GLU H H 7.87 0.015 1 462 74 94 GLU HA H 4.60 0.015 1 463 74 94 GLU HB2 H 1.99 0.015 1 464 74 94 GLU HB3 H 1.99 0.015 1 465 74 94 GLU HG2 H 2.30 0.015 2 466 74 94 GLU HG3 H 2.42 0.015 2 467 74 94 GLU N N 124.5 0.1 1 468 75 95 PRO HA H 4.72 0.015 1 469 75 95 PRO HB2 H 2.36 0.015 2 470 75 95 PRO HD2 H 3.65 0.015 2 471 75 95 PRO HD3 H 3.86 0.015 2 472 76 96 PRO HA H 4.41 0.015 1 473 76 96 PRO HG2 H 2.03 0.015 1 474 76 96 PRO HG3 H 2.03 0.015 1 475 76 96 PRO HD2 H 3.64 0.015 2 476 76 96 PRO HD3 H 3.81 0.015 2 477 77 97 ARG H H 8.51 0.015 1 478 77 97 ARG HA H 4.34 0.015 1 479 77 97 ARG HB2 H 1.75 0.015 2 480 77 97 ARG HB3 H 1.86 0.015 2 481 77 97 ARG HG2 H 1.66 0.015 1 482 77 97 ARG HG3 H 1.66 0.015 1 483 77 97 ARG HD2 H 3.18 0.015 1 484 77 97 ARG HD3 H 3.18 0.015 1 485 77 97 ARG HE H 7.27 0.015 1 486 77 97 ARG N N 122.2 0.1 1 487 77 97 ARG NE N 85.1 0.1 1 488 78 98 GLU H H 8.00 0.015 1 489 78 98 GLU HA H 4.13 0.015 1 490 78 98 GLU HB2 H 1.88 0.015 2 491 78 98 GLU HB3 H 2.04 0.015 2 492 78 98 GLU HG2 H 2.18 0.015 1 493 78 98 GLU HG3 H 2.18 0.015 1 494 78 98 GLU N N 126.7 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 '4,5,6' '9,12,15,18,21,25' 22 stop_ save_