data_4470 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of ThiS and Implications for the Evolutionary Roots of Ubiquitin ; _BMRB_accession_number 4470 _BMRB_flat_file_name bmr4470.str _Entry_type original _Submission_date 1999-12-02 _Accession_date 1999-12-03 _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 Wang Chunyu . . 2 Xi Jun . . 3 Begley Tadhg P . 4 Nicholson Linda K . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 "13C chemical shifts" 186 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-15 original author . stop_ _Original_release_date 2001-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of ThiS and Implications for the Evolutionary Roots of Ubiquitin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20577274 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Chunyu . . 2 Xi Jun . . 3 Begley Tadhg P . 4 Nicholson Linda K . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 47 _Page_last 51 _Year 2001 _Details . loop_ _Keyword ThiS 'NMR assignment' thiamin stop_ save_ ################################## # Molecular system description # ################################## save_system_ThiS _Saveframe_category molecular_system _Mol_system_name ThiS _Abbreviation_common ThiS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ThiS monomer' $ThiS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'sulfur carrier during thiamin biosynthesis in E.Coli.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ThiS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ThiS _Abbreviation_common ThiS _Molecular_mass . _Mol_thiol_state 'all free' _Details '14 glutamines out of 66 residues' ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MQILFNDQAMQCAAGQTVHE LLEQLDQRQAGAALAINQQI VPREQWAQHIVQDGDQILLF QVIAGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 LEU 5 PHE 6 ASN 7 ASP 8 GLN 9 ALA 10 MET 11 GLN 12 CYS 13 ALA 14 ALA 15 GLY 16 GLN 17 THR 18 VAL 19 HIS 20 GLU 21 LEU 22 LEU 23 GLU 24 GLN 25 LEU 26 ASP 27 GLN 28 ARG 29 GLN 30 ALA 31 GLY 32 ALA 33 ALA 34 LEU 35 ALA 36 ILE 37 ASN 38 GLN 39 GLN 40 ILE 41 VAL 42 PRO 43 ARG 44 GLU 45 GLN 46 TRP 47 ALA 48 GLN 49 HIS 50 ILE 51 VAL 52 GLN 53 ASP 54 GLY 55 ASP 56 GLN 57 ILE 58 LEU 59 LEU 60 PHE 61 GLN 62 VAL 63 ILE 64 ALA 65 GLY 66 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-27 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 PDB 1F0Z "Solution Structure Of This, The Sulfur Carrier Protein In E.Coli Thiamin Biosynthesis" 100.00 66 100.00 100.00 1.57e-36 PDB 1ZUD "Structure Of This-Thif Protein Complex" 100.00 66 100.00 100.00 1.57e-36 DBJ BAE77328 "sulphur carrier protein [Escherichia coli str. K12 substr. W3110]" 100.00 66 100.00 100.00 1.57e-36 DBJ BAG79803 "sulfur carrier protein ThiS [Escherichia coli SE11]" 100.00 66 96.97 96.97 1.97e-35 DBJ BAI28252 "sulfur carrier protein [Escherichia coli O26:H11 str. 11368]" 100.00 66 98.48 98.48 7.17e-36 DBJ BAI33435 "sulfur carrier protein [Escherichia coli O103:H2 str. 12009]" 100.00 66 98.48 98.48 7.17e-36 DBJ BAI38553 "sulfur carrier protein [Escherichia coli O111:H- str. 11128]" 100.00 66 98.48 98.48 7.17e-36 EMBL CAP78447 "Protein thiS [Escherichia coli LF82]" 100.00 66 96.97 98.48 6.36e-35 EMBL CAQ34338 "ThiS protein [Escherichia coli BL21(DE3)]" 100.00 66 96.97 96.97 1.97e-35 EMBL CAR00965 "sulphur carrier protein [Escherichia coli IAI1]" 100.00 66 98.48 98.48 7.17e-36 EMBL CAR05621 "sulphur carrier protein [Escherichia coli S88]" 100.00 66 96.97 98.48 6.36e-35 EMBL CAR15639 "sulphur carrier protein [Escherichia coli UMN026]" 100.00 66 98.48 98.48 7.17e-36 GB AAB95620 "thiS [Escherichia coli]" 100.00 66 100.00 100.00 1.57e-36 GB AAT48237 "immediate sulfur donor in thiazole formation [Escherichia coli str. K-12 substr. MG1655]" 100.00 66 100.00 100.00 1.57e-36 GB AAZ90669 "Sulfur transfer protein [Shigella sonnei Ss046]" 100.00 66 96.97 96.97 1.97e-35 GB ABE09257 "hypothetical protein UTI89_C3828 [Escherichia coli UTI89]" 100.00 66 96.97 98.48 6.36e-35 GB ABF06055 "Sulfur transfer protein [Shigella flexneri 5 str. 8401]" 100.00 66 96.97 96.97 1.97e-35 REF WP_001166226 "MULTISPECIES: thiamine biosynthesis protein ThiS [Proteobacteria]" 100.00 66 100.00 100.00 1.57e-36 REF WP_001166228 "MULTISPECIES: thiamine biosynthesis protein ThiS [Escherichia]" 100.00 66 96.97 98.48 6.36e-35 REF WP_001166229 "thiamine biosynthesis protein ThiS [Escherichia coli]" 100.00 66 96.97 98.48 2.67e-35 REF WP_001166230 "MULTISPECIES: thiamine biosynthesis protein ThiS [Enterobacteriaceae]" 100.00 66 98.48 98.48 7.17e-36 REF WP_001166232 "MULTISPECIES: thiamine biosynthesis protein ThiS [Enterobacteriaceae]" 100.00 66 96.97 96.97 1.97e-35 SP O32583 "RecName: Full=Sulfur carrier protein ThiS; AltName: Full=Thiamine biosynthesis protein ThiS" 100.00 66 100.00 100.00 1.57e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ThiS 'Escherishia Coli' 562 Eubacteria . Escherishia 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 $ThiS 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ThiS 0.8 mM 0.5 1.5 '[U-95% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ThiS 1.0 mM 0.5 1.5 '[U-95% 15N; U-95% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNCA,_C(CO)N_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCA, C(CO)N' _Sample_label . save_ save_H(CCO)N_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)N _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNCA, C(CO)N' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.2 n/a temperature 298 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_ThiS_cs _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' 'HNCA, C(CO)N' H(CCO)N HNCACB stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ThiS monomer' _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 MET HA H 4.15 . . 2 . 1 MET CA C 55.5 . . 3 . 1 MET HB2 H 2.16 . . 4 . 1 MET CB C 33.7 . . 5 . 1 MET HG2 H 2.3 . . 6 . 1 MET HG3 H 2.39 . . 7 . 1 MET CG C 30.7 . . 8 . 1 MET HE H 1.78 . . 9 . 1 MET CE C 18.4 . . 10 . 2 GLN H H 8.94 . . 11 . 2 GLN N N 122.75 . . 12 . 2 GLN HA H 5.18 . . 13 . 2 GLN CA C 55.5 . . 14 . 2 GLN HB2 H 1.97 . . 15 . 2 GLN HB3 H 2.07 . . 16 . 2 GLN CB C 32.1 . . 17 . 2 GLN HG2 H 2.24 . . 18 . 2 GLN CG C 34.8 . . 19 . 3 ILE H H 8.59 . . 20 . 3 ILE N N 117.1 . . 21 . 3 ILE HA H 4.79 . . 22 . 3 ILE CA C 59.6 . . 23 . 3 ILE HB H 2.04 . . 24 . 3 ILE CB C 42.8 . . 25 . 3 ILE HG12 H 1.09 . . 26 . 3 ILE HG2 H 0.82 . . 27 . 3 ILE CG1 C 26.5 . . 28 . 3 ILE CG2 C 19.4 . . 29 . 3 ILE HD1 H 0.77 . . 30 . 3 ILE CD1 C 15.8 . . 31 . 4 LEU H H 8.57 . . 32 . 4 LEU N N 121.56 . . 33 . 4 LEU HA H 4.93 . . 34 . 4 LEU CA C 54.3 . . 35 . 4 LEU HB2 H 1.49 . . 36 . 4 LEU CB C 45.4 . . 37 . 4 LEU HG H 1.43 . . 38 . 4 LEU CG C 28 . . 39 . 4 LEU HD1 H 0.73 . . 40 . 4 LEU CD1 C 24.6 . . 41 . 5 PHE H H 9.14 . . 42 . 5 PHE N N 124.44 . . 43 . 5 PHE HA H 4.93 . . 44 . 5 PHE CA C 56.8 . . 45 . 5 PHE HB2 H 2.45 . . 46 . 5 PHE HB3 H 3.11 . . 47 . 5 PHE CB C 42.1 . . 48 . 5 PHE HD1 H 6.85 . 1 49 . 5 PHE HD2 H 6.85 . 1 50 . 6 ASN H H 9.14 . . 51 . 6 ASN N N 129.31 . . 52 . 6 ASN HA H 4.11 . . 53 . 6 ASN CA C 54.8 . . 54 . 6 ASN HB2 H 2.87 . . 55 . 6 ASN HB3 H 2.56 . . 56 . 6 ASN CB C 36.3 . . 57 . 7 ASP H H 9.19 . . 58 . 7 ASP N N 110.1 . . 59 . 7 ASP HA H 4.09 . . 60 . 7 ASP CA C 56.7 . . 61 . 7 ASP HB2 H 2.82 . . 62 . 7 ASP CB C 40.5 . . 63 . 8 GLN H H 7.88 . . 64 . 8 GLN N N 118.59 . . 65 . 8 GLN HA H 4.59 . . 66 . 8 GLN CA C 54.6 . . 67 . 8 GLN HB2 H 2.15 . . 68 . 8 GLN HB3 H 2.13 . . 69 . 8 GLN CB C 31.3 . . 70 . 8 GLN HG2 H 2.38 . . 71 . 8 GLN HG3 H 2.35 . . 72 . 8 GLN CG C 34 . . 73 . 9 ALA H H 8.72 . . 74 . 9 ALA N N 128.42 . . 75 . 9 ALA HA H 4.79 . . 76 . 9 ALA CA C 53 . . 77 . 9 ALA HB H 1.28 . . 78 . 9 ALA CB C 18.9 . . 79 . 10 MET H H 8.86 . . 80 . 10 MET N N 120.54 . . 81 . 10 MET HA H 4.72 . . 82 . 10 MET CA C 55.2 . . 83 . 10 MET HB2 H 1.97 . . 84 . 10 MET HB3 H 1.81 . . 85 . 10 MET CB C 31.8 . . 86 . 10 MET HG2 H 2.35 . . 87 . 10 MET HG3 H 2.27 . . 88 . 10 MET CG C 36.4 . . 89 . 10 MET HE H 1.87 . . 90 . 10 MET CE C 17.9 . . 91 . 11 GLN H H 8.4 . . 92 . 11 GLN N N 120.54 . . 93 . 11 GLN HA H 5.19 . . 94 . 11 GLN CA C 54.5 . . 95 . 11 GLN HB2 H 1.89 . . 96 . 11 GLN HB3 H 2 . . 97 . 11 GLN CB C 30.3 . . 98 . 11 GLN HG2 H 2.3 . . 99 . 11 GLN HG3 H 2.34 . . 100 . 11 GLN CG C 34.3 . . 101 . 12 CYS H H 8.49 . . 102 . 12 CYS N N 118.26 . . 103 . 12 CYS HA H 4.69 . . 104 . 12 CYS CA C 56.7 . . 105 . 12 CYS HB2 H 2.7 . . 106 . 12 CYS HB3 H 2.55 . . 107 . 12 CYS CB C 31.4 . . 108 . 13 ALA H H 8.36 . . 109 . 13 ALA N N 125.3 . . 110 . 13 ALA HA H 4.28 . . 111 . 13 ALA CA C 52.3 . . 112 . 13 ALA HB H 1.31 . . 113 . 13 ALA CB C 19.5 . . 114 . 14 ALA H H 8.3 . . 115 . 14 ALA N N 121.65 . . 116 . 14 ALA HA H 4.45 . . 117 . 14 ALA CA C 52.7 . . 118 . 14 ALA HB H 1.37 . . 119 . 14 ALA CB C 19.6 . . 120 . 15 GLY H H 9.07 . . 121 . 15 GLY N N 108.66 . . 122 . 15 GLY HA2 H 4 . . 123 . 15 GLY HA3 H 3.53 . . 124 . 15 GLY CA C 46.3 . . 125 . 16 GLN H H 8.17 . . 126 . 16 GLN N N 119.48 . . 127 . 16 GLN HA H 4.5 . . 128 . 16 GLN CA C 55.9 . . 129 . 16 GLN HB2 H 1.97 . . 130 . 16 GLN CB C 31.5 . . 131 . 16 GLN HG2 H 2.17 . . 132 . 16 GLN HG3 H 2.25 . . 133 . 16 GLN CG C 35.4 . . 134 . 17 THR H H 8.55 . . 135 . 17 THR N N 111.59 . . 136 . 17 THR HA H 5.16 . . 137 . 17 THR CA C 60.6 . . 138 . 17 THR HB H 4.67 . . 139 . 17 THR CB C 72.2 . . 140 . 17 THR HG2 H 1.17 . . 141 . 17 THR CG2 C 22 . . 142 . 18 VAL H H 8.47 . . 143 . 18 VAL N N 119.48 . . 144 . 18 VAL HA H 3.25 . . 145 . 18 VAL CA C 67.3 . . 146 . 18 VAL HB H 2.3 . . 147 . 18 VAL CB C 32 . . 148 . 18 VAL HG1 H 0.84 . . 149 . 18 VAL HG2 H 0.19 . . 150 . 18 VAL CG1 C 24.7 . . 151 . 18 VAL CG2 C 22.3 . . 152 . 19 HIS H H 7.68 . . 153 . 19 HIS N N 115.32 . . 154 . 19 HIS HA H 4.12 . . 155 . 19 HIS CA C 60.4 . . 156 . 19 HIS HB2 H 3.10 . . 157 . 19 HIS HB3 H 2.97 . . 158 . 19 HIS CB C 31.2 . . 159 . 19 HIS HD2 H 7.03 . . 160 . 19 HIS HE1 H 7.94 . . 161 . 20 GLU H H 7.62 . . 162 . 20 GLU N N 117.4 . . 163 . 20 GLU HA H 3.75 . . 164 . 20 GLU CA C 59.4 . . 165 . 20 GLU HB2 H 2.27 . . 166 . 20 GLU HB3 H 1.96 . . 167 . 20 GLU CB C 30.2 . . 168 . 20 GLU HG2 H 2.3 . . 169 . 20 GLU CG C 37.8 . . 170 . 21 LEU H H 8.27 . . 171 . 21 LEU N N 121.38 . . 172 . 21 LEU HA H 3.9 . . 173 . 21 LEU CA C 58.3 . . 174 . 21 LEU HB2 H 1.76 . . 175 . 21 LEU HB3 H 1.31 . . 176 . 21 LEU CB C 42.2 . . 177 . 21 LEU HG H 1.22 . . 178 . 21 LEU CG C 27.2 . . 179 . 21 LEU HD2 H 0.7 . . 180 . 21 LEU CD1 C 23.7 . . 181 . 21 LEU CD2 C 26.8 . . 182 . 22 LEU H H 8.23 . . 183 . 22 LEU N N 116.21 . . 184 . 22 LEU HA H 3.57 . . 185 . 22 LEU CA C 58.3 . . 186 . 22 LEU HB2 H 1.72 . . 187 . 22 LEU HB3 H 1.3 . . 188 . 22 LEU CB C 40.5 . . 189 . 22 LEU HG H 1.58 . . 190 . 22 LEU CG C 26.8 . . 191 . 22 LEU HD2 H 0.23 . . 192 . 22 LEU CD1 C 22.5 . . 193 . 22 LEU CD2 C 26.9 . . 194 . 23 GLU H H 7.75 . . 195 . 23 GLU N N 117.6 . . 196 . 23 GLU HA H 3.9 . . 197 . 23 GLU CA C 59.6 . . 198 . 23 GLU HB2 H 1.93 . . 199 . 23 GLU CB C 29.8 . . 200 . 23 GLU HG2 H 2.04 . . 201 . 23 GLU HG3 H 1.94 . . 202 . 23 GLU CG C 36.7 . . 203 . 24 GLN H H 7.91 . . 204 . 24 GLN N N 119.77 . . 205 . 24 GLN HA H 3.99 . . 206 . 24 GLN CA C 58.7 . . 207 . 24 GLN HB2 H 2.15 . . 208 . 24 GLN CB C 28.6 . . 209 . 24 GLN HG2 H 2.37 . . 210 . 24 GLN CG C 34.2 . . 211 . 25 LEU H H 7.61 . . 212 . 25 LEU N N 116.66 . . 213 . 25 LEU HA H 4.12 . . 214 . 25 LEU CA C 54.8 . . 215 . 25 LEU HB2 H 1.28 . . 216 . 25 LEU CB C 42.8 . . 217 . 25 LEU HG H 1.45 . . 218 . 25 LEU CG C 26.3 . . 219 . 25 LEU CD1 C 22.1 . . 220 . 25 LEU CD2 C 24.9 . . 221 . 26 ASP H H 7.98 . . 222 . 26 ASP N N 119.66 . . 223 . 26 ASP HA H 4.29 . . 224 . 26 ASP CA C 55.2 . . 225 . 26 ASP HB2 H 3.01 . . 226 . 26 ASP HB3 H 2.36 . . 227 . 26 ASP CB C 39.9 . . 228 . 27 GLN H H 8.04 . . 229 . 27 GLN N N 116.44 . . 230 . 27 GLN HA H 4.35 . . 231 . 27 GLN CA C 54.8 . . 232 . 27 GLN HB2 H 1.62 . . 233 . 27 GLN CB C 29.1 . . 234 . 27 GLN HG2 H 1.98 . . 235 . 27 GLN HG3 H 2.11 . . 236 . 27 GLN CG C 33.4 . . 237 . 28 ARG H H 8.29 . . 238 . 28 ARG N N 121.45 . . 239 . 28 ARG HA H 4.32 . . 240 . 28 ARG CA C 56.1 . . 241 . 28 ARG HB2 H 1.9 . . 242 . 28 ARG HB3 H 1.65 . . 243 . 28 ARG CB C 30.7 . . 244 . 28 ARG HG2 H 1.54 . . 245 . 28 ARG CG C 27.6 . . 246 . 28 ARG CD C 43.7 . . 247 . 29 GLN H H 8.47 . . 248 . 29 GLN N N 120.33 . . 249 . 29 GLN HA H 4.22 . . 250 . 29 GLN CA C 57.1 . . 251 . 29 GLN HB2 H 2.19 . . 252 . 29 GLN HB3 H 2 . . 253 . 29 GLN CB C 29.1 . . 254 . 29 GLN HG2 H 2.42 . . 255 . 29 GLN HG3 H 2.32 . . 256 . 29 GLN CG C 34.2 . . 257 . 30 ALA H H 8.39 . . 258 . 30 ALA N N 124.94 . . 259 . 30 ALA HA H 4.22 . . 260 . 30 ALA CA C 53.7 . . 261 . 30 ALA HB H 1.37 . . 262 . 30 ALA CB C 19.1 . . 263 . 31 GLY H H 8.71 . . 264 . 31 GLY N N 108.35 . . 265 . 31 GLY HA2 H 3.91 . . 266 . 31 GLY CA C 46.1 . . 267 . 32 ALA H H 7.56 . . 268 . 32 ALA N N 121.52 . . 269 . 32 ALA HA H 4.73 . . 270 . 32 ALA CA C 52.3 . . 271 . 32 ALA HB H 1.41 . . 272 . 32 ALA CB C 21.3 . . 273 . 33 ALA H H 8.5 . . 274 . 33 ALA N N 122.37 . . 275 . 33 ALA HA H 4.73 . . 276 . 33 ALA CA C 51.1 . . 277 . 33 ALA HB H 0.96 . . 278 . 33 ALA CB C 22.9 . . 279 . 34 LEU H H 8.91 . . 280 . 34 LEU N N 121.05 . . 281 . 34 LEU HA H 5.13 . . 282 . 34 LEU CA C 53.9 . . 283 . 34 LEU HB2 H 1.56 . . 284 . 34 LEU HB3 H 1.15 . . 285 . 34 LEU CB C 47.5 . . 286 . 34 LEU HG H 1.28 . . 287 . 34 LEU HD2 H 0.11 . . 288 . 34 LEU CD1 C 27.0 . . 289 . 34 LEU CD2 C 26.9 . . 290 . 35 ALA H H 9.11 . . 291 . 35 ALA N N 125.19 . . 292 . 35 ALA HA H 5.27 . . 293 . 35 ALA CA C 49.9 . . 294 . 35 ALA HB H 1.07 . . 295 . 35 ALA CB C 23 . . 296 . 36 ILE H H 8.72 . . 297 . 36 ILE N N 118.68 . . 298 . 36 ILE HA H 4.6 . . 299 . 36 ILE CA C 61 . . 300 . 36 ILE HB H 1.41 . . 301 . 36 ILE CB C 39.5 . . 302 . 36 ILE HG12 H 1.32 . . 303 . 36 ILE HG13 H 0.73 . . 304 . 36 ILE CD1 C 13.8 . . 305 . 37 ASN H H 9.9 . . 306 . 37 ASN N N 129.64 . . 307 . 37 ASN HA H 4.43 . . 308 . 37 ASN CA C 54.9 . . 309 . 37 ASN HB2 H 3.04 . . 310 . 37 ASN HB3 H 2.88 . . 311 . 37 ASN CB C 36.8 . . 312 . 38 GLN H H 9.2 . . 313 . 38 GLN N N 106.22 . . 314 . 38 GLN HA H 3.46 . . 315 . 38 GLN CA C 58.5 . . 316 . 38 GLN HB2 H 2.54 . . 317 . 38 GLN HB3 H 2.42 . . 318 . 38 GLN CB C 27.2 . . 319 . 38 GLN HG2 H 2.28 . . 320 . 38 GLN HG3 H 2.19 . . 321 . 39 GLN H H 7.79 . . 322 . 39 GLN N N 119.2 . . 323 . 39 GLN HA H 4.96 . . 324 . 39 GLN CA C 54.3 . . 325 . 39 GLN HB2 H 2.12 . . 326 . 39 GLN HB3 H 2.02 . . 327 . 39 GLN CB C 30.8 . . 328 . 39 GLN HG2 H 2.39 . . 329 . 40 ILE H H 8.74 . . 330 . 40 ILE N N 125.37 . . 331 . 40 ILE HA H 4.36 . . 332 . 40 ILE CA C 60.7 . . 333 . 40 ILE HB H 1.87 . . 334 . 40 ILE CB C 37 . . 335 . 40 ILE HG12 H 1.27 . . 336 . 40 ILE HG2 H 1.38 . . 337 . 40 ILE HG13 H 0.86 . . 338 . 40 ILE CD1 C 10.9 . . 339 . 41 VAL H H 8.74 . . 340 . 41 VAL N N 129.73 . . 341 . 41 VAL HA H 4.62 . . 342 . 41 VAL CA C 59.3 . . 343 . 41 VAL HB H 1.92 . . 344 . 41 VAL CB C 33.5 . . 345 . 41 VAL HG1 H 0.85 . . 346 . 41 VAL HG2 H 0.68 . . 347 . 42 PRO HA H 4.36 . . 348 . 42 PRO CA C 63.5 . . 349 . 42 PRO HB2 H 2.41 . . 350 . 42 PRO HB3 H 1.9 . . 351 . 42 PRO CB C 33.3 . . 352 . 42 PRO HG2 H 2 . . 353 . 42 PRO HD2 H 3.69 . . 354 . 42 PRO CD C 52.1 . . 355 . 43 ARG H H 8.33 . . 356 . 43 ARG N N 122.78 . . 357 . 43 ARG HA H 1.34 . . 358 . 43 ARG CA C 58.1 . . 359 . 43 ARG HB2 H 0.99 . . 360 . 43 ARG HB3 H 1.03 . . 361 . 43 ARG CB C 29.8 . . 362 . 43 ARG HG2 H 0.48 . . 363 . 43 ARG HG3 H 0.77 . . 364 . 43 ARG HD2 H 2.67 . . 365 . 43 ARG CD C 43.5 . . 366 . 44 GLU H H 9.24 . . 367 . 44 GLU N N 117.79 . . 368 . 44 GLU HA H 3.98 . . 369 . 44 GLU CA C 59.4 . . 370 . 44 GLU HB2 H 1.98 . . 371 . 44 GLU CB C 28.6 . . 372 . 44 GLU HG2 H 2.24 . . 373 . 45 GLN H H 8.14 . . 374 . 45 GLN N N 114.9 . . 375 . 45 GLN HA H 4.6 . . 376 . 45 GLN CA C 55.8 . . 377 . 45 GLN HB2 H 2.58 . . 378 . 45 GLN HB3 H 2.04 . . 379 . 45 GLN CB C 30.1 . . 380 . 45 GLN HG2 H 2.35 . . 381 . 45 GLN HG3 H 2.44 . . 382 . 46 TRP H H 8.02 . . 383 . 46 TRP N N 121.86 . . 384 . 46 TRP HA H 4.43 . . 385 . 46 TRP CA C 60 . . 386 . 46 TRP HB2 H 3.4 . . 387 . 46 TRP HB3 H 3.03 . . 388 . 46 TRP CB C 28.9 . . 389 . 46 TRP HD1 H 6.56 . . 390 . 46 TRP HE1 H 9.46 . . 391 . 46 TRP HE3 H 7.49 . . 392 . 46 TRP HZ2 H 7.35 . . 393 . 46 TRP HZ3 H 6.96 . . 394 . 46 TRP HH2 H 6.89 . . 395 . 47 ALA H H 8.59 . . 396 . 47 ALA N N 117.3 . . 397 . 47 ALA HA H 4.38 . . 398 . 47 ALA CA C 53.7 . . 399 . 47 ALA HB H 1.34 . . 400 . 47 ALA CB C 18.4 . . 401 . 48 GLN H H 7.52 . . 402 . 48 GLN N N 112.68 . . 403 . 48 GLN HA H 4.63 . . 404 . 48 GLN CA C 55.5 . . 405 . 48 GLN HB2 H 2.04 . . 406 . 48 GLN CB C 31.3 . . 407 . 48 GLN HG2 H 2.33 . . 408 . 48 GLN HG3 H 2.24 . . 409 . 48 GLN CG C 34.3 . . 410 . 49 HIS H H 7.7 . . 411 . 49 HIS N N 120.71 . . 412 . 49 HIS HA H 4.36 . . 413 . 49 HIS CA C 57.3 . . 414 . 49 HIS HB2 H 3.12 . . 415 . 49 HIS CB C 30.8 . . 416 . 49 HIS HD2 H 6.43 . . 417 . 49 HIS HE1 H 8.19 . . 418 . 50 ILE H H 8.23 . . 419 . 50 ILE N N 129.59 . . 420 . 50 ILE HA H 4.14 . . 421 . 50 ILE CA C 60.7 . . 422 . 50 ILE HB H 1.61 . . 423 . 50 ILE CB C 38.1 . . 424 . 50 ILE HG12 H 1.44 . . 425 . 50 ILE HG13 H 1.11 . . 426 . 50 ILE HD1 H 0.7 . . 427 . 50 ILE CG1 C 27.8 . . 428 . 50 ILE CG2 C 17.4 . . 429 . 50 ILE CD1 C 11.9 . . 430 . 51 VAL H H 8.63 . . 431 . 51 VAL N N 129.88 . . 432 . 51 VAL HA H 3.77 . . 433 . 51 VAL CA C 64.2 . . 434 . 51 VAL HB H 1.95 . . 435 . 51 VAL CB C 32.1 . . 436 . 51 VAL HG1 H 0.81 . . 437 . 51 VAL HG2 H 0.98 . . 438 . 51 VAL CG1 C 22.8 . . 439 . 51 VAL CG2 C 23.4 . . 440 . 52 GLN H H 8.99 . . 441 . 52 GLN N N 126.77 . . 442 . 52 GLN HA H 4.46 . . 443 . 52 GLN CA C 54.2 . . 444 . 52 GLN HB2 H 2.07 . . 445 . 52 GLN HB3 H 1.96 . . 446 . 52 GLN CB C 31.3 . . 447 . 52 GLN HG2 H 2.41 . . 448 . 52 GLN HG3 H 2.29 . . 449 . 52 GLN CG C 33.8 . . 450 . 53 ASP H H 8.28 . . 451 . 53 ASP N N 119.5 . . 452 . 53 ASP HA H 4.22 . . 453 . 53 ASP CA C 56.6 . . 454 . 53 ASP HB2 H 2.63 . . 455 . 53 ASP CB C 42 . . 456 . 54 GLY H H 9.21 . . 457 . 54 GLY N N 115.19 . . 458 . 54 GLY HA2 H 3.67 . . 459 . 54 GLY HA3 H 4.25 . . 460 . 54 GLY CA C 45.5 . . 461 . 55 ASP H H 8.28 . . 462 . 55 ASP N N 122.26 . . 463 . 55 ASP HA H 4.68 . . 464 . 55 ASP CA C 56.5 . . 465 . 55 ASP HB2 H 2.87 . . 466 . 55 ASP HB3 H 2.24 . . 467 . 55 ASP CB C 42.1 . . 468 . 56 GLN H H 8.27 . . 469 . 56 GLN N N 116.88 . . 470 . 56 GLN HA H 4.88 . . 471 . 56 GLN CA C 54.7 . . 472 . 56 GLN HB2 H 1.97 . . 473 . 56 GLN HB3 H 2.08 . . 474 . 56 GLN CB C 29.1 . . 475 . 56 GLN HG2 H 2.6 . . 476 . 56 GLN HG3 H 2.16 . . 477 . 56 GLN CG C 34 . . 478 . 57 ILE H H 9.43 . . 479 . 57 ILE N N 127.14 . . 480 . 57 ILE HA H 4.84 . . 481 . 57 ILE CA C 61.5 . . 482 . 57 ILE HB H 1.83 . . 483 . 57 ILE CB C 40.1 . . 484 . 57 ILE HG12 H 1.58 . . 485 . 57 ILE HG2 H 0.96 . . 486 . 57 ILE HG13 H 0.5 . . 487 . 57 ILE CG1 C 29.0 . . 488 . 57 ILE CG2 C 18.3 . . 489 . 57 ILE CD1 C 14.8 . . 490 . 58 LEU H H 8.99 . . 491 . 58 LEU N N 130.7 . . 492 . 58 LEU HA H 4.72 . . 493 . 58 LEU CA C 53.3 . . 494 . 58 LEU HB2 H 1.24 . . 495 . 58 LEU CB C 45.7 . . 496 . 58 LEU HG H 0.81 . . 497 . 58 LEU HD1 H 0.96 . . 498 . 58 LEU CG C 25.1 . . 499 . 58 LEU HD2 H 0.81 . . 500 . 59 LEU HA H 4.82 . . 501 . 59 LEU CA C 54.1 . . 502 . 59 LEU HB2 H 1.56 . . 503 . 59 LEU HB3 H 0.94 . . 504 . 59 LEU CB C 45.6 . . 505 . 59 LEU HG H 1.38 . . 506 . 59 LEU CG C 28.1 . . 507 . 59 LEU HD2 H 0.77 . . 508 . 59 LEU CD1 C 26.7 . . 509 . 59 LEU CD2 C 25.1 . . 510 . 60 PHE H H 8.78 . . 511 . 60 PHE N N 123.63 . . 512 . 60 PHE HA H 5.04 . . 513 . 60 PHE CA C 55.5 . . 514 . 60 PHE HB2 H 2.93 . . 515 . 60 PHE CB C 42.8 . . 516 . 61 GLN H H 8.86 . . 517 . 61 GLN N N 118.1 . . 518 . 61 GLN HA H 4.59 . . 519 . 61 GLN CA C 55 . . 520 . 61 GLN HB2 H 2.4 . . 521 . 61 GLN CB C 34.5 . . 522 . 61 GLN HG2 H 2.04 . . 523 . 61 GLN CG C 30 . . 524 . 62 VAL H H 8.43 . . 525 . 62 VAL N N 121.87 . . 526 . 62 VAL HA H 4.25 . . 527 . 62 VAL CA C 63 . . 528 . 62 VAL HB H 2.02 . . 529 . 62 VAL CB C 33.2 . . 530 . 62 VAL HG1 H 0.89 . . 531 . 62 VAL HG2 H 0.9 . . 532 . 62 VAL CG1 C 21.5 . . 533 . 62 VAL CG2 C 18.6 . . 534 . 63 ILE H H 8.36 . . 535 . 63 ILE N N 124.82 . . 536 . 63 ILE HA H 4.12 . . 537 . 63 ILE CA C 61.4 . . 538 . 63 ILE HB H 1.74 . . 539 . 63 ILE CB C 38.9 . . 540 . 63 ILE HG12 H 1.44 . . 541 . 63 ILE HG2 H 1.11 . . 542 . 63 ILE HG13 H 0.84 . . 543 . 63 ILE CG1 C 27.8 . . 544 . 63 ILE CG2 C 17.8 . . 545 . 63 ILE CD1 C 13.3 . . 546 . 64 ALA H H 8.35 . . 547 . 64 ALA N N 128.42 . . 548 . 64 ALA HA H 4.34 . . 549 . 64 ALA CA C 52.7 . . 550 . 64 ALA HB H 1.36 . . 551 . 64 ALA CB C 19.9 . . 552 . 65 GLY H H 8.36 . . 553 . 65 GLY N N 108.79 . . 554 . 65 GLY HA2 H 3.93 . . 555 . 65 GLY CA C 45.6 . . 556 . 66 GLY H H 7.93 . . 557 . 66 GLY N N 114.69 . . 558 . 66 GLY HA2 H 3.71 . . 559 . 66 GLY CA C 45.5 . . stop_ save_