data_25763 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an MbtH-like protein from Mycobacterium avium, Seattle Structural Genomics Center for Infectious Disease target MyavA.01649.c ; _BMRB_accession_number 25763 _BMRB_flat_file_name bmr25763.str _Entry_type original _Submission_date 2015-08-20 _Accession_date 2015-08-20 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 235 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-28 original BMRB . stop_ _Original_release_date 2015-12-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a MbtH-like protein from Mycobacterium avium. ; _Citation_status 'in preparation' _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 Buchko Garry W. . 2 Hewitt Stephen N. . 3 'Van Voorhis' Wesley C. . 4 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MbtH-like protein from Mycobacterium avium' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8994.921 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GPGSMSINPFDDDNGSFFVL VNDEEQHSLWPAFADVPAGW RVVHGEADRAACLEYIEEHW PDIRPKSLRDKLATGRGFDQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLY 4 4 SER 5 5 MET 6 6 SER 7 7 ILE 8 8 ASN 9 9 PRO 10 10 PHE 11 11 ASP 12 12 ASP 13 13 ASP 14 14 ASN 15 15 GLY 16 16 SER 17 17 PHE 18 18 PHE 19 19 VAL 20 20 LEU 21 21 VAL 22 22 ASN 23 23 ASP 24 24 GLU 25 25 GLU 26 26 GLN 27 27 HIS 28 28 SER 29 29 LEU 30 30 TRP 31 31 PRO 32 32 ALA 33 33 PHE 34 34 ALA 35 35 ASP 36 36 VAL 37 37 PRO 38 38 ALA 39 39 GLY 40 40 TRP 41 41 ARG 42 42 VAL 43 43 VAL 44 44 HIS 45 45 GLY 46 46 GLU 47 47 ALA 48 48 ASP 49 49 ARG 50 50 ALA 51 51 ALA 52 52 CYS 53 53 LEU 54 54 GLU 55 55 TYR 56 56 ILE 57 57 GLU 58 58 GLU 59 59 HIS 60 60 TRP 61 61 PRO 62 62 ASP 63 63 ILE 64 64 ARG 65 65 PRO 66 66 LYS 67 67 SER 68 68 LEU 69 69 ARG 70 70 ASP 71 71 LYS 72 72 LEU 73 73 ALA 74 74 THR 75 75 GLY 76 76 ARG 77 77 GLY 78 78 PHE 79 79 ASP 80 80 GLN 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 _Strain $entity 'high GC Gram+' 1794 Bacteria . Mycobacterium avium 104 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 $entity 'recombinant technology' . Escherichia coli BL21 AVA0421 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 750 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 800 _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_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_deuterium_exchange_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 0.002 M pH 7 0.2 pH pressure 1 . atm temperature 293 1 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 '3D C(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 2 2 PRO HG2 H 2.09 0.02 2 2 2 2 PRO HG3 H 2.07 0.02 2 3 2 2 PRO HD2 H 3.67 0.02 2 4 2 2 PRO HD3 H 3.62 0.02 2 5 2 2 PRO CA C 53.5 0.2 1 6 2 2 PRO CB C 32.2 0.2 1 7 2 2 PRO CG C 26.9 0.2 1 8 2 2 PRO CD C 49.4 0.2 1 9 3 3 GLY H H 8.80 0.02 1 10 3 3 GLY HA2 H 4.05 0.02 2 11 3 3 GLY HA3 H 4.05 0.02 2 12 3 3 GLY C C 174.1 0.2 1 13 3 3 GLY CA C 45.1 0.2 1 14 3 3 GLY N N 109.8 0.2 1 15 4 4 SER H H 8.28 0.02 1 16 4 4 SER HA H 4.51 0.02 1 17 4 4 SER HB2 H 3.93 0.02 2 18 4 4 SER HB3 H 3.93 0.02 2 19 4 4 SER C C 174.4 0.2 1 20 4 4 SER CA C 58.2 0.2 1 21 4 4 SER CB C 63.5 0.2 1 22 4 4 SER N N 115.2 0.2 1 23 5 5 MET HA H 4.20 0.02 1 24 5 5 MET HE H 0.97 0.02 1 25 5 5 MET C C 175.8 0.2 1 26 5 5 MET CA C 61.9 0.2 1 27 5 5 MET CB C 32.9 0.2 1 28 5 5 MET CG C 20.5 0.2 1 29 5 5 MET CE C 20.9 0.2 1 30 6 6 SER H H 8.53 0.02 1 31 6 6 SER HA H 4.55 0.02 1 32 6 6 SER HB2 H 3.86 0.02 2 33 6 6 SER HB3 H 3.86 0.02 2 34 6 6 SER C C 174.1 0.2 1 35 6 6 SER CA C 57.7 0.2 1 36 6 6 SER CB C 63.5 0.2 1 37 6 6 SER N N 119.7 0.2 1 38 7 7 ILE H H 8.36 0.02 1 39 7 7 ILE HA H 4.24 0.02 1 40 7 7 ILE HB H 1.89 0.02 1 41 7 7 ILE HG12 H 1.48 0.02 2 42 7 7 ILE HG13 H 1.20 0.02 2 43 7 7 ILE HG2 H 0.90 0.02 1 44 7 7 ILE HD1 H 0.81 0.02 1 45 7 7 ILE CA C 60.5 0.2 1 46 7 7 ILE CB C 38.8 0.2 1 47 7 7 ILE CG1 C 27.0 0.2 1 48 7 7 ILE CG2 C 17.2 0.2 1 49 7 7 ILE CD1 C 12.9 0.2 1 50 7 7 ILE N N 122.4 0.2 1 51 8 8 ASN H H 8.70 0.02 1 52 8 8 ASN HB2 H 2.91 0.02 2 53 8 8 ASN HB3 H 2.76 0.02 2 54 8 8 ASN HD21 H 7.71 0.02 2 55 8 8 ASN HD22 H 7.14 0.02 2 56 8 8 ASN CA C 51.0 0.2 1 57 8 8 ASN CB C 38.8 0.2 1 58 8 8 ASN N N 123.6 0.2 1 59 8 8 ASN ND2 N 112.7 0.2 1 60 13 13 ASP HA H 4.62 0.02 1 61 13 13 ASP HB2 H 2.81 0.02 2 62 13 13 ASP HB3 H 2.71 0.02 2 63 13 13 ASP C C 176.8 0.2 1 64 13 13 ASP CA C 55.7 0.2 1 65 13 13 ASP CB C 40.9 0.2 1 66 14 14 ASN H H 8.72 0.02 1 67 14 14 ASN HB2 H 2.99 0.02 2 68 14 14 ASN HB3 H 2.85 0.02 2 69 14 14 ASN HD21 H 7.91 0.02 2 70 14 14 ASN HD22 H 7.08 0.02 2 71 14 14 ASN C C 175.6 0.2 1 72 14 14 ASN CA C 53.3 0.2 1 73 14 14 ASN CB C 39.1 0.2 1 74 14 14 ASN N N 117.7 0.2 1 75 14 14 ASN ND2 N 114.3 0.2 1 76 15 15 GLY H H 8.16 0.02 1 77 15 15 GLY HA2 H 4.07 0.02 2 78 15 15 GLY HA3 H 4.07 0.02 2 79 15 15 GLY C C 172.6 0.2 1 80 15 15 GLY CA C 45.1 0.2 1 81 15 15 GLY N N 107.5 0.2 1 82 16 16 SER H H 7.78 0.02 1 83 16 16 SER HA H 4.71 0.02 1 84 16 16 SER HB2 H 3.49 0.02 2 85 16 16 SER HB3 H 3.49 0.02 2 86 16 16 SER C C 174.1 0.2 1 87 16 16 SER CA C 57.3 0.2 1 88 16 16 SER CB C 64.2 0.2 1 89 16 16 SER N N 114.0 0.2 1 90 17 17 PHE H H 9.57 0.02 1 91 17 17 PHE CA C 57.7 0.2 1 92 17 17 PHE CB C 46.0 0.2 1 93 17 17 PHE N N 123.0 0.2 1 94 18 18 PHE H H 9.68 0.02 1 95 18 18 PHE HA H 5.76 0.02 1 96 18 18 PHE HB2 H 3.49 0.02 2 97 18 18 PHE HB3 H 2.78 0.02 2 98 18 18 PHE HD1 H 7.23 0.02 3 99 18 18 PHE HD2 H 7.23 0.02 3 100 18 18 PHE C C 177.0 0.2 1 101 18 18 PHE CA C 55.4 0.2 1 102 18 18 PHE CB C 44.2 0.2 1 103 18 18 PHE CD1 C 131.4 0.2 3 104 18 18 PHE CD2 C 131.4 0.2 3 105 18 18 PHE N N 114.9 0.2 1 106 19 19 VAL H H 8.72 0.02 1 107 19 19 VAL HG1 H 1.23 0.02 2 108 19 19 VAL HG2 H 1.23 0.02 2 109 19 19 VAL C C 175.0 0.2 1 110 19 19 VAL CA C 62.4 0.2 1 111 19 19 VAL CB C 33.0 0.2 1 112 19 19 VAL CG1 C 21.5 0.2 2 113 19 19 VAL CG2 C 21.5 0.2 2 114 19 19 VAL N N 117.0 0.2 1 115 20 20 LEU H H 9.49 0.02 1 116 20 20 LEU HA H 5.87 0.02 1 117 20 20 LEU HD1 H 0.67 0.02 2 118 20 20 LEU HD2 H 0.67 0.02 2 119 20 20 LEU C C 176.8 0.2 1 120 20 20 LEU CA C 52.0 0.02 1 121 20 20 LEU CD1 C 24.8 0.2 2 122 20 20 LEU CD2 C 24.8 0.2 2 123 20 20 LEU N N 126.4 0.2 1 124 21 21 VAL H H 9.21 0.02 1 125 21 21 VAL HA H 5.74 0.02 1 126 21 21 VAL HG1 H 1.12 0.02 2 127 21 21 VAL HG2 H 1.00 0.02 2 128 21 21 VAL C C 174.6 0.2 1 129 21 21 VAL CA C 59.1 0.2 1 130 21 21 VAL CG1 C 21.7 0.2 2 131 21 21 VAL CG2 C 20.6 0.2 2 132 21 21 VAL N N 114.2 0.2 1 133 22 22 ASN H H 7.39 0.02 1 134 22 22 ASN C C 177.5 0.2 1 135 22 22 ASN CA C 49.6 0.2 1 136 22 22 ASN N N 121.0 0.2 1 137 23 23 ASP H H 8.38 0.02 1 138 23 23 ASP HA H 4.50 0.02 1 139 23 23 ASP HB2 H 2.77 0.02 2 140 23 23 ASP HB3 H 2.58 0.02 2 141 23 23 ASP C C 176.5 0.2 1 142 23 23 ASP CA C 56.1 0.2 1 143 23 23 ASP CB C 39.7 0.2 1 144 23 23 ASP N N 117.6 0.2 1 145 24 24 GLU H H 7.30 0.02 1 146 24 24 GLU HA H 4.44 0.02 1 147 24 24 GLU HB2 H 2.26 0.02 2 148 24 24 GLU HB3 H 1.68 0.02 2 149 24 24 GLU HG2 H 2.12 0.02 2 150 24 24 GLU HG3 H 2.12 0.02 2 151 24 24 GLU C C 175.1 0.2 1 152 24 24 GLU CA C 55.4 0.2 1 153 24 24 GLU CB C 29.1 0.2 1 154 24 24 GLU CG C 36.2 0.2 1 155 24 24 GLU N N 117.9 0.2 1 156 25 25 GLU H H 8.12 0.02 1 157 25 25 GLU HA H 3.83 0.02 1 158 25 25 GLU HB2 H 2.50 0.02 2 159 25 25 GLU HB3 H 2.28 0.02 2 160 25 25 GLU HG2 H 2.29 0.02 2 161 25 25 GLU HG3 H 2.29 0.02 2 162 25 25 GLU C C 175.9 0.2 1 163 25 25 GLU CA C 57.7 0.2 1 164 25 25 GLU CB C 26.5 0.2 1 165 25 25 GLU CG C 36.8 0.2 1 166 25 25 GLU N N 113.0 0.2 1 167 26 26 GLN H H 7.77 0.02 1 168 26 26 GLN HA H 4.37 0.02 1 169 26 26 GLN CA C 54.6 0.2 1 170 26 26 GLN CB C 29.4 0.2 1 171 26 26 GLN N N 117.1 0.2 1 172 27 27 HIS HA H 6.12 0.02 1 173 27 27 HIS C C 174.1 0.2 1 174 27 27 HIS CA C 53.9 0.2 1 175 28 28 SER H H 8.83 0.02 1 176 28 28 SER C C 173.2 0.2 1 177 28 28 SER CA C 57.7 0.2 1 178 28 28 SER N N 111.9 0.2 1 179 29 29 LEU H H 8.84 0.02 1 180 29 29 LEU HA H 5.31 0.02 1 181 29 29 LEU CA C 55.2 0.2 1 182 29 29 LEU N N 126.0 0.2 1 183 30 30 TRP HD1 H 7.00 0.02 1 184 30 30 TRP HE1 H 9.16 0.02 1 185 30 30 TRP HZ2 H 7.50 0.02 1 186 30 30 TRP HH2 H 7.41 0.02 1 187 30 30 TRP CD1 C 127.2 0.2 1 188 30 30 TRP CZ2 C 115.4 0.2 1 189 30 30 TRP NE1 N 129.1 0.2 1 190 31 31 PRO HA H 5.07 0.02 1 191 31 31 PRO HB2 H 2.42 0.02 2 192 31 31 PRO HB3 H 1.92 0.02 2 193 31 31 PRO HG2 H 1.96 0.02 2 194 31 31 PRO HG3 H 1.96 0.02 2 195 31 31 PRO HD2 H 3.47 0.02 2 196 31 31 PRO HD3 H 3.17 0.02 2 197 31 31 PRO C C 176.3 0.2 1 198 31 31 PRO CA C 62.0 0.2 1 199 31 31 PRO CB C 32.0 0.2 1 200 31 31 PRO CG C 27.0 0.2 1 201 31 31 PRO CD C 49.9 0.2 1 202 32 32 ALA H H 7.94 0.02 1 203 32 32 ALA HA H 3.86 0.02 1 204 32 32 ALA HB H 0.55 0.02 1 205 32 32 ALA C C 177.6 0.2 1 206 32 32 ALA CA C 53.5 0.2 1 207 32 32 ALA CB C 17.6 0.2 1 208 32 32 ALA N N 121.5 0.2 1 209 33 33 PHE H H 6.97 0.02 1 210 33 33 PHE HA H 4.54 0.02 1 211 33 33 PHE HB2 H 3.32 0.02 2 212 33 33 PHE HB3 H 2.91 0.02 2 213 33 33 PHE C C 174.7 0.2 1 214 33 33 PHE CA C 56.4 0.2 1 215 33 33 PHE CB C 37.5 0.2 1 216 33 33 PHE N N 111.8 0.2 1 217 34 34 ALA H H 7.08 0.02 1 218 34 34 ALA HA H 4.63 0.02 1 219 34 34 ALA HB H 1.03 0.02 1 220 34 34 ALA C C 177.7 0.2 1 221 34 34 ALA CA C 50.3 0.2 1 222 34 34 ALA CB C 20.2 0.2 1 223 34 34 ALA N N 125.7 0.2 1 224 35 35 ASP H H 8.96 0.02 1 225 35 35 ASP HA H 4.50 0.02 1 226 35 35 ASP HB2 H 2.68 0.02 2 227 35 35 ASP HB3 H 2.62 0.02 2 228 35 35 ASP C C 176.4 0.2 1 229 35 35 ASP CA C 55.0 0.2 1 230 35 35 ASP CB C 40.1 0.2 1 231 35 35 ASP N N 124.7 0.2 1 232 36 36 VAL H H 8.70 0.02 1 233 36 36 VAL HB H 1.82 0.02 1 234 36 36 VAL HG1 H 0.83 0.02 2 235 36 36 VAL HG2 H 0.69 0.02 2 236 36 36 VAL CA C 61.3 0.2 1 237 36 36 VAL CB C 32.1 0.2 1 238 36 36 VAL CG1 C 22.2 0.2 2 239 36 36 VAL CG2 C 21.1 0.2 2 240 36 36 VAL N N 125.8 0.2 1 241 37 37 PRO HA H 4.27 0.02 1 242 37 37 PRO HB2 H 2.06 0.02 2 243 37 37 PRO HB3 H 1.69 0.02 2 244 37 37 PRO HG2 H 0.84 0.02 2 245 37 37 PRO HG3 H 0.84 0.02 2 246 37 37 PRO HD2 H 2.38 0.02 2 247 37 37 PRO HD3 H 2.04 0.02 2 248 37 37 PRO C C 175.6 0.2 1 249 37 37 PRO CA C 62.1 0.2 1 250 37 37 PRO CB C 31.4 0.2 1 251 37 37 PRO CG C 26.5 0.2 1 252 37 37 PRO CD C 49.8 0.2 1 253 38 38 ALA H H 8.38 0.02 1 254 38 38 ALA HA H 4.23 0.02 1 255 38 38 ALA HB H 1.45 0.02 1 256 38 38 ALA C C 179.1 0.2 1 257 38 38 ALA CA C 53.2 0.2 1 258 38 38 ALA CB C 18.1 0.2 1 259 38 38 ALA N N 122.8 0.2 1 260 39 39 GLY H H 8.88 0.02 1 261 39 39 GLY HA2 H 4.24 0.02 2 262 39 39 GLY HA3 H 3.63 0.02 2 263 39 39 GLY C C 173.8 0.2 1 264 39 39 GLY CA C 44.6 0.2 1 265 39 39 GLY N N 110.0 0.2 1 266 40 40 TRP H H 7.81 0.02 1 267 40 40 TRP HB2 H 2.87 0.02 2 268 40 40 TRP HB3 H 2.87 0.02 2 269 40 40 TRP HD1 H 6.93 0.02 1 270 40 40 TRP HE1 H 10.26 0.02 1 271 40 40 TRP HZ2 H 7.54 0.02 1 272 40 40 TRP HH2 H 7.00 0.02 1 273 40 40 TRP C C 174.8 0.2 1 274 40 40 TRP CA C 56.1 0.2 1 275 40 40 TRP CB C 31.6 0.2 1 276 40 40 TRP CD1 C 127.6 0.2 1 277 40 40 TRP CZ2 C 114.5 0.2 1 278 40 40 TRP CH2 C 124.0 0.2 1 279 40 40 TRP N N 120.3 0.2 1 280 40 40 TRP NE1 N 129.5 0.2 1 281 41 41 ARG H H 9.26 0.02 1 282 41 41 ARG HB2 H 1.71 0.02 2 283 41 41 ARG HB3 H 1.71 0.02 2 284 41 41 ARG HG2 H 1.62 0.02 2 285 41 41 ARG HG3 H 1.38 0.02 2 286 41 41 ARG HD2 H 3.13 0.02 2 287 41 41 ARG HD3 H 3.13 0.02 2 288 41 41 ARG C C 174.7 0.2 1 289 41 41 ARG CA C 54.0 0.2 1 290 41 41 ARG CB C 32.9 0.2 1 291 41 41 ARG CG C 26.8 0.2 1 292 41 41 ARG CD C 43.0 0.2 1 293 41 41 ARG N N 117.8 0.2 1 294 42 42 VAL H H 8.79 0.02 1 295 42 42 VAL HA H 4.09 0.02 1 296 42 42 VAL HB H 1.76 0.02 1 297 42 42 VAL HG1 H 0.68 0.02 2 298 42 42 VAL HG2 H 0.24 0.02 2 299 42 42 VAL C C 177.9 0.2 1 300 42 42 VAL CA C 63.3 0.2 1 301 42 42 VAL CB C 32.2 0.2 1 302 42 42 VAL CG1 C 21.9 0.2 2 303 42 42 VAL CG2 C 20.7 0.2 2 304 42 42 VAL N N 122.4 0.2 1 305 43 43 VAL H H 9.14 0.02 1 306 43 43 VAL HA H 4.79 0.02 1 307 43 43 VAL HB H 2.53 0.02 1 308 43 43 VAL HG1 H 1.10 0.02 2 309 43 43 VAL HG2 H 1.03 0.02 2 310 43 43 VAL C C 174.7 0.2 1 311 43 43 VAL CA C 60.6 0.2 1 312 43 43 VAL CB C 33.7 0.2 1 313 43 43 VAL CG1 C 22.5 0.2 2 314 43 43 VAL CG2 C 20.0 0.2 2 315 43 43 VAL N N 119.1 0.2 1 316 44 44 HIS H H 7.72 0.02 1 317 44 44 HIS HA H 4.55 0.02 1 318 44 44 HIS HB2 H 1.97 0.02 2 319 44 44 HIS HB3 H 1.97 0.02 2 320 44 44 HIS C C 173.4 0.2 1 321 44 44 HIS CA C 57.4 0.2 1 322 44 44 HIS CB C 32.7 0.2 1 323 44 44 HIS N N 119.2 0.2 1 324 45 45 GLY H H 7.68 0.02 1 325 45 45 GLY HA2 H 3.07 0.02 2 326 45 45 GLY HA3 H 3.07 0.02 2 327 45 45 GLY C C 174.6 0.2 1 328 45 45 GLY CA C 42.1 0.2 1 329 45 45 GLY N N 111.8 0.2 1 330 46 46 GLU H H 8.68 0.02 1 331 46 46 GLU HA H 4.19 0.02 1 332 46 46 GLU HB2 H 1.68 0.02 2 333 46 46 GLU HB3 H 1.63 0.02 2 334 46 46 GLU HG2 H 1.92 0.02 2 335 46 46 GLU HG3 H 1.92 0.02 2 336 46 46 GLU C C 175.2 0.2 1 337 46 46 GLU CA C 57.0 0.2 1 338 46 46 GLU CB C 30.4 0.2 1 339 46 46 GLU CG C 35.7 0.2 1 340 46 46 GLU N N 121.4 0.2 1 341 47 47 ALA H H 9.43 0.02 1 342 47 47 ALA HA H 4.80 0.02 1 343 47 47 ALA HB H 1.57 0.02 1 344 47 47 ALA C C 174.9 0.2 1 345 47 47 ALA CA C 51.0 0.2 1 346 47 47 ALA CB C 22.0 0.2 1 347 47 47 ALA N N 126.7 0.2 1 348 48 48 ASP H H 8.56 0.02 1 349 48 48 ASP HB2 H 3.32 0.02 2 350 48 48 ASP HB3 H 2.92 0.02 2 351 48 48 ASP C C 175.8 0.2 1 352 48 48 ASP CA C 53.8 0.2 1 353 48 48 ASP CB C 40.9 0.2 1 354 48 48 ASP N N 117.4 0.2 1 355 49 49 ARG H H 9.31 0.02 1 356 49 49 ARG HA H 3.36 0.02 1 357 49 49 ARG HG2 H 1.34 0.02 2 358 49 49 ARG HG3 H 0.53 0.02 2 359 49 49 ARG HD2 H 3.00 0.02 2 360 49 49 ARG HD3 H 2.94 0.02 2 361 49 49 ARG C C 179.0 0.2 1 362 49 49 ARG CA C 60.9 0.2 1 363 49 49 ARG CG C 27.7 0.2 1 364 49 49 ARG CD C 42.7 0.2 1 365 49 49 ARG N N 121.5 0.2 1 366 50 50 ALA H H 8.62 0.02 1 367 50 50 ALA HA H 4.07 0.02 1 368 50 50 ALA HB H 1.55 0.02 1 369 50 50 ALA C C 180.5 0.2 1 370 50 50 ALA CA C 55.2 0.2 1 371 50 50 ALA CB C 17.7 0.2 1 372 50 50 ALA N N 119.0 0.2 1 373 51 51 ALA H H 8.34 0.02 1 374 51 51 ALA HA H 4.33 0.02 1 375 51 51 ALA HB H 1.80 0.02 1 376 51 51 ALA C C 182.3 0.2 1 377 51 51 ALA CA C 54.6 0.2 1 378 51 51 ALA CB C 18.8 0.2 1 379 51 51 ALA N N 121.7 0.2 1 380 52 52 CYS H H 8.30 0.02 1 381 52 52 CYS HA H 4.14 0.02 1 382 52 52 CYS HB2 H 3.16 0.02 2 383 52 52 CYS HB3 H 2.48 0.02 2 384 52 52 CYS C C 176.8 0.2 1 385 52 52 CYS CA C 64.5 0.2 1 386 52 52 CYS CB C 27.1 0.2 1 387 52 52 CYS N N 117.9 0.2 1 388 53 53 LEU H H 8.78 0.02 1 389 53 53 LEU HA H 4.17 0.02 1 390 53 53 LEU HB2 H 1.99 0.02 2 391 53 53 LEU HB3 H 1.59 0.02 2 392 53 53 LEU HG H 0.94 0.02 1 393 53 53 LEU C C 179.9 0.2 1 394 53 53 LEU CA C 58.1 0.2 1 395 53 53 LEU CB C 40.5 0.2 1 396 53 53 LEU CG C 22.6 0.2 1 397 53 53 LEU N N 120.6 0.2 1 398 54 54 GLU H H 8.35 0.02 1 399 54 54 GLU HA H 4.12 0.02 1 400 54 54 GLU HB2 H 2.21 0.02 2 401 54 54 GLU HB3 H 2.17 0.02 2 402 54 54 GLU HG2 H 2.49 0.02 2 403 54 54 GLU HG3 H 2.26 0.02 2 404 54 54 GLU C C 178.3 0.2 1 405 54 54 GLU CA C 59.3 0.2 1 406 54 54 GLU CB C 29.4 0.2 1 407 54 54 GLU CG C 36.3 0.2 1 408 54 54 GLU N N 120.6 0.2 1 409 55 55 TYR H H 7.89 0.02 1 410 55 55 TYR HA H 4.15 0.02 1 411 55 55 TYR HB2 H 3.31 0.02 2 412 55 55 TYR HB3 H 2.51 0.02 2 413 55 55 TYR HD1 H 6.68 0.02 3 414 55 55 TYR HD2 H 6.68 0.02 3 415 55 55 TYR HE1 H 6.56 0.02 3 416 55 55 TYR HE2 H 6.56 0.02 3 417 55 55 TYR CA C 61.7 0.2 1 418 55 55 TYR CB C 37.6 0.2 1 419 55 55 TYR CD1 C 132.7 0.2 3 420 55 55 TYR CD2 C 132.7 0.2 3 421 55 55 TYR CE1 C 117.6 0.2 3 422 55 55 TYR CE2 C 117.6 0.2 3 423 55 55 TYR N N 120.8 0.2 1 424 56 56 ILE HB H 2.18 0.02 1 425 56 56 ILE HG2 H 1.11 0.02 1 426 56 56 ILE HD1 H 1.11 0.02 1 427 56 56 ILE C C 176.7 0.2 1 428 56 56 ILE CB C 38.2 0.2 1 429 56 56 ILE CG2 C 17.5 0.2 1 430 56 56 ILE CD1 C 13.8 0.2 1 431 57 57 GLU H H 8.29 0.02 1 432 57 57 GLU HA H 4.03 0.02 1 433 57 57 GLU HB2 H 2.15 0.02 2 434 57 57 GLU HB3 H 2.05 0.02 2 435 57 57 GLU HG2 H 2.40 0.02 2 436 57 57 GLU HG3 H 2.40 0.02 2 437 57 57 GLU C C 177.7 0.2 1 438 57 57 GLU CA C 58.5 0.2 1 439 57 57 GLU CB C 28.9 0.2 1 440 57 57 GLU CG C 35.7 0.2 1 441 57 57 GLU N N 119.4 0.2 1 442 58 58 GLU H H 7.78 0.02 1 443 58 58 GLU HA H 3.88 0.02 1 444 58 58 GLU HB2 H 1.89 0.02 2 445 58 58 GLU HB3 H 1.60 0.02 2 446 58 58 GLU HG2 H 2.01 0.02 2 447 58 58 GLU HG3 H 1.62 0.02 2 448 58 58 GLU C C 177.6 0.2 1 449 58 58 GLU CA C 57.7 0.2 1 450 58 58 GLU CB C 29.4 0.2 1 451 58 58 GLU CG C 35.4 0.2 1 452 58 58 GLU N N 115.0 0.2 1 453 59 59 HIS H H 7.42 0.02 1 454 59 59 HIS CA C 58.4 0.2 1 455 59 59 HIS CB C 28.0 0.2 1 456 59 59 HIS N N 113.7 0.2 1 457 60 60 TRP HD1 H 7.41 0.02 1 458 60 60 TRP HE1 H 10.40 0.02 1 459 60 60 TRP HZ2 H 7.66 0.02 1 460 60 60 TRP HZ3 H 6.86 0.02 1 461 60 60 TRP HH2 H 7.09 0.02 1 462 60 60 TRP CD1 C 127.2 0.2 1 463 60 60 TRP CZ2 C 114.6 0.2 1 464 60 60 TRP CZ3 C 119.9 0.2 1 465 60 60 TRP CH2 C 123.5 0.2 1 466 60 60 TRP NE1 N 129.6 0.2 1 467 63 63 ILE HB H 2.03 0.02 1 468 63 63 ILE HG12 H 1.56 0.02 2 469 63 63 ILE HG13 H 1.31 0.02 2 470 63 63 ILE HG2 H 0.96 0.02 1 471 63 63 ILE HD1 H 0.94 0.02 1 472 63 63 ILE CB C 38.6 0.2 1 473 63 63 ILE CG1 C 26.8 0.2 1 474 63 63 ILE CG2 C 17.6 0.2 1 475 63 63 ILE CD1 C 13.1 0.2 1 476 68 68 LEU CA C 55.7 0.2 1 477 68 68 LEU CB C 42.1 0.2 1 478 68 68 LEU CG C 27.0 0.2 1 479 68 68 LEU CD1 C 24.8 0.2 . 480 68 68 LEU CD2 C 23.5 0.2 . 481 69 69 ARG H H 8.55 0.02 1 482 69 69 ARG N N 121.1 0.2 1 483 70 70 ASP C C 176.0 0.2 1 484 70 70 ASP CA C 55.6 0.2 1 485 70 70 ASP CB C 41.0 0.2 1 486 71 71 LYS H H 8.26 0.02 1 487 71 71 LYS HA H 4.22 0.02 1 488 71 71 LYS HB2 H 2.11 0.02 2 489 71 71 LYS HB3 H 2.11 0.02 2 490 71 71 LYS C C 177.5 0.2 1 491 71 71 LYS CA C 57.1 0.2 1 492 71 71 LYS CB C 32.6 0.2 1 493 71 71 LYS CG C 24.8 0.2 1 494 71 71 LYS CD C 29.2 0.2 1 495 71 71 LYS N N 121.2 0.2 1 496 72 72 LEU H H 8.33 0.02 1 497 72 72 LEU HB2 H 1.78 0.02 2 498 72 72 LEU HB3 H 1.71 0.02 2 499 72 72 LEU CA C 55.3 0.2 1 500 72 72 LEU CB C 42.1 0.2 1 501 72 72 LEU CG C 27.0 0.2 1 502 72 72 LEU CD1 C 24.9 0.2 2 503 72 72 LEU CD2 C 23.1 0.2 2 504 72 72 LEU N N 121.6 0.2 1 505 73 73 ALA H H 8.25 0.02 1 506 73 73 ALA HA H 4.41 0.02 1 507 73 73 ALA HB H 1.47 0.02 1 508 73 73 ALA C C 177.9 0.2 1 509 73 73 ALA CA C 52.5 0.2 1 510 73 73 ALA CB C 18.8 0.2 1 511 73 73 ALA N N 123.9 0.2 1 512 74 74 THR H H 8.16 0.02 1 513 74 74 THR HA H 4.40 0.02 1 514 74 74 THR HB H 4.33 0.02 1 515 74 74 THR HG2 H 1.29 0.02 1 516 74 74 THR C C 175.2 0.2 1 517 74 74 THR CA C 61.7 0.2 1 518 74 74 THR CB C 69.7 0.2 1 519 74 74 THR CG2 C 21.3 0.2 1 520 74 74 THR N N 112.0 0.2 1 521 75 75 GLY H H 8.54 0.02 1 522 75 75 GLY C C 174.1 0.2 1 523 75 75 GLY CA C 45.4 0.2 1 524 75 75 GLY N N 110.6 0.2 1 525 76 76 ARG H H 8.34 0.02 1 526 76 76 ARG HA H 4.37 0.02 1 527 76 76 ARG HB2 H 1.89 0.02 2 528 76 76 ARG HB3 H 1.77 0.02 2 529 76 76 ARG HG2 H 1.68 0.02 2 530 76 76 ARG HG3 H 1.65 0.02 2 531 76 76 ARG HD2 H 3.23 0.02 2 532 76 76 ARG HD3 H 3.23 0.02 2 533 76 76 ARG C C 176.6 0.2 1 534 76 76 ARG CA C 56.0 0.2 1 535 76 76 ARG CB C 30.4 0.2 1 536 76 76 ARG CG C 26.8 0.2 1 537 76 76 ARG CD C 43.0 0.2 1 538 76 76 ARG N N 120.1 0.2 1 539 77 77 GLY H H 8.56 0.02 1 540 77 77 GLY HA2 H 3.93 0.02 2 541 77 77 GLY HA3 H 3.89 0.02 2 542 77 77 GLY C C 173.8 0.2 1 543 77 77 GLY CA C 44.9 0.2 1 544 77 77 GLY N N 109.4 0.2 1 545 78 78 PHE H H 8.27 0.02 1 546 78 78 PHE HB2 H 3.26 0.02 2 547 78 78 PHE HB3 H 3.03 0.02 2 548 78 78 PHE C C 175.5 0.2 1 549 78 78 PHE CA C 57.8 0.2 1 550 78 78 PHE CB C 39.3 0.2 1 551 78 78 PHE N N 119.2 0.2 1 552 79 79 ASP H H 8.54 0.02 1 553 79 79 ASP HA H 4.63 0.02 1 554 79 79 ASP HB2 H 2.74 0.02 2 555 79 79 ASP HB3 H 2.65 0.02 2 556 79 79 ASP C C 175.0 0.2 1 557 79 79 ASP CA C 54.3 0.2 1 558 79 79 ASP CB C 40.7 0.2 1 559 79 79 ASP N N 121.4 0.2 1 560 80 80 GLN H H 7.90 0.02 1 561 80 80 GLN HB2 H 2.17 0.02 2 562 80 80 GLN HB3 H 1.96 0.02 2 563 80 80 GLN CA C 57.3 0.2 1 564 80 80 GLN CB C 30.3 0.2 1 565 80 80 GLN N N 124.3 0.2 1 stop_ save_