data_18749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligase 10C ; _BMRB_accession_number 18749 _BMRB_flat_file_name bmr18749.str _Entry_type original _Submission_date 2012-10-01 _Accession_date 2012-10-01 _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 Chao Fa-An . . 2 Morelli Aleardo . . 3 Haugner John . . 4 Churchfield Lewis . . 5 Hagmann Leonardo . . 6 Shi Lei . . 7 Masterson Larry . . 8 Sarangi Ritimukta . . 9 Veglia Gianluigi . . 10 Seelig Burckhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 227 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-11-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of a primordial catalytic fold generated by in vitro evolution.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23222886 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chao Fa-An . . 2 Morelli Aleardo . . 3 Iii 'John C Haugner' . . 4 Churchfield Lewis . . 5 Hagmann Leonardo N. . 6 Shi Lei . . 7 Masterson Larry R. . 8 Sarangi Ritimukta . . 9 Veglia Gianluigi . . 10 Seelig Burckhard . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 83 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ligase 10C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ligase 10C' $entity 'Zinc Ion' $entity_ZN 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 9795.925 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MGAPVPYPDPLEPRGGKHIC AICGNNAEDYKHTDMDLTYT DRDYKNCESYHKCSDLCQYC RYQKDLAIHHQHHHGGSMGM SGSGTGY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ALA 4 PRO 5 VAL 6 PRO 7 TYR 8 PRO 9 ASP 10 PRO 11 LEU 12 GLU 13 PRO 14 ARG 15 GLY 16 GLY 17 LYS 18 HIS 19 ILE 20 CYS 21 ALA 22 ILE 23 CYS 24 GLY 25 ASN 26 ASN 27 ALA 28 GLU 29 ASP 30 TYR 31 LYS 32 HIS 33 THR 34 ASP 35 MET 36 ASP 37 LEU 38 THR 39 TYR 40 THR 41 ASP 42 ARG 43 ASP 44 TYR 45 LYS 46 ASN 47 CYS 48 GLU 49 SER 50 TYR 51 HIS 52 LYS 53 CYS 54 SER 55 ASP 56 LEU 57 CYS 58 GLN 59 TYR 60 CYS 61 ARG 62 TYR 63 GLN 64 LYS 65 ASP 66 LEU 67 ALA 68 ILE 69 HIS 70 HIS 71 GLN 72 HIS 73 HIS 74 HIS 75 GLY 76 GLY 77 SER 78 MET 79 GLY 80 MET 81 SER 82 GLY 83 SER 84 GLY 85 THR 86 GLY 87 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LZE "Ligase 10c" 98.85 87 100.00 100.00 4.81e-56 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . artificially "evolved enzyme" 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 . pET24 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 1 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' HEPES 20 mM 'natural abundance' beta-mercaptoenthanol 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' HEPES 20 mM 'natural abundance' beta-mercaptoenthanol 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . 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 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_CPMG_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N CPMG' _Sample_label $sample_1 save_ save_2D_1H-15N_T1_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1' _Sample_label $sample_1 save_ save_2D_1H-15N_T2_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2' _Sample_label $sample_1 save_ save_2D_1H-15N_ssNOE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N ssNOE' _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' 0.16 . M pH 7.5 . 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 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_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ligase 10C' _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 4 4 PRO HA H 4.391 0.04 1 2 4 4 PRO HB2 H 2.184 0.04 2 3 4 4 PRO HB3 H 2.184 0.04 2 4 4 4 PRO HG2 H 1.949 0.04 2 5 4 4 PRO HG3 H 1.949 0.04 2 6 4 4 PRO HD2 H 3.58 0.04 2 7 4 4 PRO HD3 H 3.58 0.04 2 8 4 4 PRO C C 176.097 0.5 1 9 4 4 PRO CA C 62.96475 0.5 1 10 4 4 PRO CB C 31.90175 0.5 1 11 4 4 PRO CG C 27.531 0.5 1 12 4 4 PRO CD C 50.411 0.5 1 13 5 5 VAL H H 8.149 0.04 1 14 5 5 VAL HA H 4.341 0.04 1 15 5 5 VAL HB H 2.021 0.04 1 16 5 5 VAL HG1 H 0.925 0.04 2 17 5 5 VAL HG2 H 0.925 0.04 2 18 5 5 VAL CA C 59.763 0.5 1 19 5 5 VAL CB C 32.567 0.5 1 20 5 5 VAL N N 121.993 0.3 1 21 6 6 PRO HA H 4.256 0.04 1 22 6 6 PRO HB2 H 2.084 0.04 2 23 6 6 PRO HB3 H 2.084 0.04 2 24 6 6 PRO HG2 H 1.852 0.04 2 25 6 6 PRO HG3 H 1.852 0.04 2 26 6 6 PRO HD2 H 3.593 0.04 2 27 6 6 PRO HD3 H 3.593 0.04 2 28 6 6 PRO C C 176.167 0.5 1 29 6 6 PRO CA C 63.13775 0.5 1 30 6 6 PRO CB C 31.87725 0.5 1 31 6 6 PRO CG C 27.377 0.5 1 32 6 6 PRO CD C 50.858 0.5 1 33 7 7 TYR H H 7.945 0.04 1 34 7 7 TYR HA H 4.443 0.04 1 35 7 7 TYR HB2 H 2.979 0.04 2 36 7 7 TYR HB3 H 2.812 0.04 2 37 7 7 TYR CA C 55.602 0.5 1 38 7 7 TYR CB C 38.212 0.5 1 39 7 7 TYR N N 121.107 0.3 1 40 8 8 PRO HA H 4.288 0.04 1 41 8 8 PRO HB2 H 2.104 0.04 2 42 8 8 PRO HB3 H 2.104 0.04 2 43 8 8 PRO HG2 H 1.835 0.04 2 44 8 8 PRO HG3 H 1.835 0.04 2 45 8 8 PRO HD2 H 3.638 0.04 2 46 8 8 PRO HD3 H 3.361 0.04 2 47 8 8 PRO C C 176.122 0.5 1 48 8 8 PRO CA C 62.9835 0.5 1 49 8 8 PRO CB C 31.91325 0.5 1 50 8 8 PRO CG C 27.377 0.5 1 51 8 8 PRO CD C 50.567 0.5 1 52 9 9 ASP H H 8.204 0.04 1 53 9 9 ASP HA H 4.466 0.04 1 54 9 9 ASP HB2 H 2.699 0.04 2 55 9 9 ASP HB3 H 2.473 0.04 2 56 9 9 ASP CA C 52.317 0.5 1 57 9 9 ASP CB C 41.371 0.5 1 58 9 9 ASP N N 122.332 0.3 1 59 10 10 PRO HA H 4.309 0.04 1 60 10 10 PRO HB2 H 2.209 0.04 2 61 10 10 PRO HB3 H 2.209 0.04 2 62 10 10 PRO HG2 H 1.925 0.04 2 63 10 10 PRO HG3 H 1.925 0.04 2 64 10 10 PRO HD2 H 3.783 0.04 2 65 10 10 PRO HD3 H 3.783 0.04 2 66 10 10 PRO C C 177.003 0.5 1 67 10 10 PRO CA C 63.635 0.5 1 68 10 10 PRO CB C 32.207 0.5 1 69 10 10 PRO CG C 27.373 0.5 1 70 10 10 PRO CD C 50.881 0.5 1 71 11 11 LEU H H 8.295 0.04 1 72 11 11 LEU HA H 4.2205 0.04 1 73 11 11 LEU HB2 H 1.649 0.04 2 74 11 11 LEU HB3 H 1.649 0.04 2 75 11 11 LEU HG H 1.496 0.04 1 76 11 11 LEU HD1 H 0.799 0.04 2 77 11 11 LEU HD2 H 0.799 0.04 2 78 11 11 LEU C C 177.277 0.5 1 79 11 11 LEU CA C 54.93825 0.5 1 80 11 11 LEU CB C 41.90825 0.5 1 81 11 11 LEU CG C 27.209 0.5 1 82 11 11 LEU CD1 C 25.05 0.5 2 83 11 11 LEU CD2 C 23.246 0.5 2 84 11 11 LEU N N 120.566 0.3 1 85 12 12 GLU H H 7.857 0.04 1 86 12 12 GLU HA H 4.384 0.04 1 87 12 12 GLU HB2 H 1.839 0.04 2 88 12 12 GLU HB3 H 1.839 0.04 2 89 12 12 GLU HG2 H 2.154 0.04 2 90 12 12 GLU HG3 H 2.154 0.04 2 91 12 12 GLU CA C 54.384 0.5 1 92 12 12 GLU CB C 29.988 0.5 1 93 12 12 GLU N N 122.415 0.3 1 94 13 13 PRO HA H 4.249 0.04 1 95 13 13 PRO HB2 H 2.1 0.04 2 96 13 13 PRO HB3 H 2.1 0.04 2 97 13 13 PRO HG2 H 1.847 0.04 2 98 13 13 PRO HG3 H 1.847 0.04 2 99 13 13 PRO HD2 H 3.551 0.04 2 100 13 13 PRO HD3 H 3.551 0.04 2 101 13 13 PRO C C 177.132 0.5 1 102 13 13 PRO CA C 63.45775 0.5 1 103 13 13 PRO CB C 31.862 0.5 1 104 13 13 PRO CG C 27.587 0.5 1 105 13 13 PRO CD C 50.683 0.5 1 106 14 14 ARG H H 8.337 0.04 1 107 14 14 ARG HA H 4.159 0.04 1 108 14 14 ARG HG2 H 1.521 0.04 2 109 14 14 ARG HG3 H 1.521 0.04 2 110 14 14 ARG HD2 H 3.032 0.04 2 111 14 14 ARG HD3 H 3.032 0.04 2 112 14 14 ARG CA C 56.16225 0.5 1 113 14 14 ARG CB C 30.632 0.5 1 114 14 14 ARG CG C 27.236 0.5 1 115 14 14 ARG CD C 43.526 0.5 1 116 14 14 ARG N N 121.214 0.3 1 117 15 15 GLY H H 8.28 0.04 1 118 15 15 GLY HA2 H 3.843 0.04 2 119 15 15 GLY HA3 H 3.843 0.04 2 120 15 15 GLY C C 174.13 0.5 1 121 15 15 GLY CA C 45.312 0.5 1 122 15 15 GLY N N 109.686 0.3 1 123 16 16 GLY H H 7.764 0.04 1 124 16 16 GLY HA2 H 3.513 0.04 2 125 16 16 GLY HA3 H 3.253 0.04 2 126 16 16 GLY C C 172.056 0.5 1 127 16 16 GLY CA C 44.89475 0.5 1 128 16 16 GLY N N 108.011 0.3 1 129 17 17 LYS H H 7.347 0.04 1 130 17 17 LYS HA H 4.135 0.04 1 131 17 17 LYS HG2 H 1.331 0.04 2 132 17 17 LYS HG3 H 1.11 0.04 2 133 17 17 LYS HD2 H 1.4435 0.04 2 134 17 17 LYS HD3 H 1.4435 0.04 2 135 17 17 LYS HE2 H 2.781 0.04 2 136 17 17 LYS HE3 H 2.781 0.04 2 137 17 17 LYS C C 175.259 0.5 1 138 17 17 LYS CA C 53.914 0.5 1 139 17 17 LYS CB C 35.2195 0.5 1 140 17 17 LYS CG C 24.318 0.5 1 141 17 17 LYS CD C 29.08 0.5 1 142 17 17 LYS CE C 42.618 0.5 1 143 17 17 LYS N N 117.049 0.3 1 144 18 18 HIS H H 8.896 0.04 1 145 18 18 HIS HB2 H 2.825 0.04 2 146 18 18 HIS HB3 H 2.269 0.04 2 147 18 18 HIS C C 175.419 0.5 1 148 18 18 HIS CA C 57.086 0.5 1 149 18 18 HIS CB C 30.49175 0.5 1 150 18 18 HIS N N 120.426 0.3 1 151 19 19 ILE H H 8.18 0.04 1 152 19 19 ILE HA H 4.4535 0.04 1 153 19 19 ILE HB H 1.824 0.04 1 154 19 19 ILE HG12 H 1.296 0.04 2 155 19 19 ILE HG13 H 1.296 0.04 2 156 19 19 ILE HG2 H 0.665 0.04 1 157 19 19 ILE C C 175.138 0.5 1 158 19 19 ILE CA C 59.18875 0.5 1 159 19 19 ILE CB C 41.81575 0.5 1 160 19 19 ILE CG1 C 27.493 0.5 1 161 19 19 ILE CG2 C 17.219 0.5 1 162 19 19 ILE N N 126.193 0.3 1 163 20 20 CYS H H 8.382 0.04 1 164 20 20 CYS HA H 4.915 0.04 1 165 20 20 CYS HB2 H 3.1045 0.04 2 166 20 20 CYS HB3 H 2.127 0.04 2 167 20 20 CYS C C 174.996 0.5 1 168 20 20 CYS CA C 57.3695 0.5 1 169 20 20 CYS CB C 32.008 0.5 1 170 20 20 CYS N N 127.805 0.3 1 171 21 21 ALA H H 8.742 0.04 1 172 21 21 ALA HA H 4.1625 0.04 1 173 21 21 ALA HB H 1.5515 0.04 1 174 21 21 ALA C C 177.885 0.5 1 175 21 21 ALA CA C 54.4915 0.5 1 176 21 21 ALA CB C 19.6245 0.5 1 177 21 21 ALA N N 135.406 0.3 1 178 22 22 ILE H H 8.15 0.04 1 179 22 22 ILE HA H 3.8605 0.04 1 180 22 22 ILE HB H 2.207 0.04 1 181 22 22 ILE HG12 H 1.528 0.04 2 182 22 22 ILE HG13 H 1.242 0.04 2 183 22 22 ILE HG2 H 0.9155 0.04 1 184 22 22 ILE C C 176.914 0.5 1 185 22 22 ILE CA C 63.2175 0.5 1 186 22 22 ILE CB C 37.3715 0.5 1 187 22 22 ILE CG1 C 27.608 0.5 1 188 22 22 ILE CG2 C 18.192 0.5 1 189 22 22 ILE N N 119.063 0.3 1 190 23 23 CYS H H 7.238 0.04 1 191 23 23 CYS HB2 H 3.057 0.04 2 192 23 23 CYS HB3 H 3.057 0.04 2 193 23 23 CYS C C 176.216 0.5 1 194 23 23 CYS CA C 57.878 0.5 1 195 23 23 CYS CB C 30.456 0.5 1 196 23 23 CYS N N 114.362 0.3 1 197 24 24 GLY H H 7.566 0.04 1 198 24 24 GLY HA2 H 3.977 0.04 2 199 24 24 GLY HA3 H 3.7395 0.04 2 200 24 24 GLY C C 173.367 0.5 1 201 24 24 GLY CA C 46.222 0.5 1 202 24 24 GLY N N 111.898 0.3 1 203 25 25 ASN H H 7.781 0.04 1 204 25 25 ASN HA H 4.763 0.04 1 205 25 25 ASN HB2 H 2.576 0.04 2 206 25 25 ASN HB3 H 2.2915 0.04 2 207 25 25 ASN C C 174.631 0.5 1 208 25 25 ASN CA C 51.9005 0.5 1 209 25 25 ASN CB C 40.66575 0.5 1 210 25 25 ASN N N 117.684 0.3 1 211 26 26 ASN H H 8.562 0.04 1 212 26 26 ASN HA H 4.57 0.04 1 213 26 26 ASN HB2 H 2.872 0.04 2 214 26 26 ASN HB3 H 2.872 0.04 2 215 26 26 ASN C C 175.502 0.5 1 216 26 26 ASN CA C 53.98 0.5 1 217 26 26 ASN CB C 38.0665 0.5 1 218 26 26 ASN N N 118.294 0.3 1 219 27 27 ALA H H 8.217 0.04 1 220 27 27 ALA HB H 0.748 0.04 1 221 27 27 ALA C C 177.92 0.5 1 222 27 27 ALA CA C 53.567 0.5 1 223 27 27 ALA CB C 18.85225 0.5 1 224 27 27 ALA N N 126.538 0.3 1 225 28 28 GLU H H 8.608 0.04 1 226 28 28 GLU HA H 4.099 0.04 1 227 28 28 GLU HG2 H 2.138 0.04 2 228 28 28 GLU HG3 H 2.138 0.04 2 229 28 28 GLU C C 177.423 0.5 1 230 28 28 GLU CA C 57.783 0.5 1 231 28 28 GLU CB C 30.926 0.5 1 232 28 28 GLU CG C 37.655 0.5 1 233 28 28 GLU N N 112.911 0.3 1 234 29 29 ASP H H 7.272 0.04 1 235 29 29 ASP HA H 4.434 0.04 1 236 29 29 ASP HB2 H 2.401 0.04 2 237 29 29 ASP HB3 H 2.401 0.04 2 238 29 29 ASP C C 174.486 0.5 1 239 29 29 ASP CA C 55.34925 0.5 1 240 29 29 ASP CB C 42.59625 0.5 1 241 29 29 ASP N N 116.209 0.3 1 242 30 30 TYR H H 7.281 0.04 1 243 30 30 TYR HB2 H 3.308 0.04 2 244 30 30 TYR HB3 H 2.558 0.04 2 245 30 30 TYR CA C 57.018 0.5 1 246 30 30 TYR CB C 43.459 0.5 1 247 30 30 TYR N N 116.344 0.3 1 248 31 31 LYS C C 177.018 0.5 1 249 32 32 HIS H H 7.691 0.04 1 250 32 32 HIS HA H 3.802 0.04 1 251 32 32 HIS HB2 H 1.944 0.04 2 252 32 32 HIS HB3 H 1.944 0.04 2 253 32 32 HIS C C 173.979 0.5 1 254 32 32 HIS CA C 55.1355 0.5 1 255 32 32 HIS CB C 33.12775 0.5 1 256 32 32 HIS N N 116.17 0.3 1 257 33 33 THR H H 8.051 0.04 1 258 33 33 THR HA H 4.424 0.04 1 259 33 33 THR HG2 H 1.114 0.04 1 260 33 33 THR C C 175.107 0.5 1 261 33 33 THR CA C 60.21825 0.5 1 262 33 33 THR CB C 69.476 0.5 1 263 33 33 THR N N 108.605 0.3 1 264 34 34 ASP H H 7.973 0.04 1 265 34 34 ASP HA H 4.5895 0.04 1 266 34 34 ASP HB2 H 3.002 0.04 2 267 34 34 ASP HB3 H 2.745 0.04 2 268 34 34 ASP C C 175.334 0.5 1 269 34 34 ASP CA C 53.56375 0.5 1 270 34 34 ASP CB C 40.42025 0.5 1 271 34 34 ASP N N 121.404 0.3 1 272 35 35 MET H H 7.585 0.04 1 273 35 35 MET HA H 4.398 0.04 1 274 35 35 MET HB2 H 1.732 0.04 2 275 35 35 MET HB3 H 1.732 0.04 2 276 35 35 MET HG2 H 2.3435 0.04 2 277 35 35 MET HG3 H 2.3435 0.04 2 278 35 35 MET HE H 1.525 0.04 1 279 35 35 MET C C 174.846 0.5 1 280 35 35 MET CA C 55.631 0.5 1 281 35 35 MET CB C 33.382 0.5 1 282 35 35 MET CG C 32.353 0.5 1 283 35 35 MET N N 119.898 0.3 1 284 36 36 ASP H H 8.36 0.04 1 285 36 36 ASP HA H 4.486 0.04 1 286 36 36 ASP HB2 H 2.57 0.04 2 287 36 36 ASP HB3 H 2.57 0.04 2 288 36 36 ASP C C 176.456 0.5 1 289 36 36 ASP CA C 54.279 0.5 1 290 36 36 ASP CB C 41.156 0.5 1 291 36 36 ASP N N 123.631 0.3 1 292 37 37 LEU H H 8.224 0.04 1 293 37 37 LEU HA H 4.303 0.04 1 294 37 37 LEU HD1 H 0.792 0.04 2 295 37 37 LEU HD2 H 0.792 0.04 2 296 37 37 LEU C C 177.554 0.5 1 297 37 37 LEU CA C 55.317 0.5 1 298 37 37 LEU CB C 41.945 0.5 1 299 37 37 LEU CG C 26.995 0.5 1 300 37 37 LEU CD1 C 25.388 0.5 2 301 37 37 LEU CD2 C 23.235 0.5 2 302 37 37 LEU N N 123.812 0.3 1 303 38 38 THR H H 8.321 0.04 1 304 38 38 THR HA H 4.153 0.04 1 305 38 38 THR HB H 4.029 0.04 1 306 38 38 THR HG2 H 1.001 0.04 1 307 38 38 THR C C 174.786 0.5 1 308 38 38 THR CA C 62.673 0.5 1 309 38 38 THR CB C 69.79225 0.5 1 310 38 38 THR N N 113.723 0.3 1 311 39 39 TYR H H 7.92 0.04 1 312 39 39 TYR HB2 H 2.921 0.04 2 313 39 39 TYR HB3 H 2.921 0.04 2 314 39 39 TYR C C 175.992 0.5 1 315 39 39 TYR CA C 58.083 0.5 1 316 39 39 TYR CB C 38.3085 0.5 1 317 39 39 TYR N N 121.098 0.3 1 318 40 40 THR H H 7.885 0.04 1 319 40 40 THR HB H 4.231 0.04 1 320 40 40 THR HG2 H 1.063 0.04 1 321 40 40 THR C C 174.356 0.5 1 322 40 40 THR CA C 61.8015 0.5 1 323 40 40 THR CB C 69.96475 0.5 1 324 40 40 THR N N 113.38 0.3 1 325 41 41 ASP H H 8.184 0.04 1 326 41 41 ASP HA H 4.468 0.04 1 327 41 41 ASP HB2 H 2.654 0.04 2 328 41 41 ASP HB3 H 2.654 0.04 2 329 41 41 ASP C C 176.338 0.5 1 330 41 41 ASP CA C 54.67375 0.5 1 331 41 41 ASP CB C 40.996 0.5 1 332 41 41 ASP N N 121.537 0.3 1 333 42 42 ARG H H 7.997 0.04 1 334 42 42 ARG HA H 4.1715 0.04 1 335 42 42 ARG HB2 H 1.727 0.04 2 336 42 42 ARG HB3 H 1.727 0.04 2 337 42 42 ARG HG2 H 1.535 0.04 2 338 42 42 ARG HG3 H 1.535 0.04 2 339 42 42 ARG HD2 H 3.068 0.04 2 340 42 42 ARG HD3 H 3.068 0.04 2 341 42 42 ARG C C 175.906 0.5 1 342 42 42 ARG CA C 56.644 0.5 1 343 42 42 ARG CB C 30.788 0.5 1 344 42 42 ARG CG C 26.924 0.5 1 345 42 42 ARG CD C 43.459 0.5 1 346 42 42 ARG N N 119.745 0.3 1 347 43 43 ASP H H 8.181 0.04 1 348 43 43 ASP HA H 4.503 0.04 1 349 43 43 ASP HB2 H 2.526 0.04 2 350 43 43 ASP HB3 H 2.526 0.04 2 351 43 43 ASP C C 175.599 0.5 1 352 43 43 ASP CA C 54.3685 0.5 1 353 43 43 ASP CB C 41.07125 0.5 1 354 43 43 ASP N N 119.314 0.3 1 355 44 44 TYR H H 7.806 0.04 1 356 44 44 TYR HA H 4.324 0.04 1 357 44 44 TYR HB2 H 2.9275 0.04 2 358 44 44 TYR HB3 H 2.9275 0.04 2 359 44 44 TYR C C 175.321 0.5 1 360 44 44 TYR CA C 58.5525 0.5 1 361 44 44 TYR CB C 38.61375 0.5 1 362 44 44 TYR N N 120.178 0.3 1 363 45 45 LYS H H 7.731 0.04 1 364 45 45 LYS CA C 55.745 0.5 1 365 45 45 LYS CB C 33.789 0.5 1 366 45 45 LYS N N 123.353 0.3 1 367 47 47 CYS H H 8.811 0.04 1 368 47 47 CYS N N 125.06 0.3 1 369 48 48 GLU C C 178.473 0.5 1 370 49 49 SER H H 8.737 0.04 1 371 49 49 SER C C 172.276 0.5 1 372 49 49 SER CA C 61.125 0.5 1 373 49 49 SER CB C 63.2235 0.5 1 374 49 49 SER N N 120.359 0.3 1 375 50 50 TYR H H 6.326 0.04 1 376 50 50 TYR C C 175.624 0.5 1 377 50 50 TYR CA C 59.205 0.5 1 378 50 50 TYR CB C 38.1965 0.5 1 379 50 50 TYR N N 110.556 0.3 1 380 51 51 HIS H H 5.89 0.04 1 381 51 51 HIS HA H 3.757 0.04 1 382 51 51 HIS C C 176.588 0.5 1 383 51 51 HIS CA C 59.323 0.5 1 384 51 51 HIS CB C 27.5135 0.5 1 385 51 51 HIS N N 119.871 0.3 1 386 52 52 LYS H H 7.66 0.04 1 387 52 52 LYS C C 178.958 0.5 1 388 52 52 LYS CA C 58.9215 0.5 1 389 52 52 LYS CB C 31.2915 0.5 1 390 52 52 LYS N N 122.505 0.3 1 391 53 53 CYS H H 8.256 0.04 1 392 53 53 CYS HB2 H 3.159 0.04 2 393 53 53 CYS HB3 H 2.863 0.04 2 394 53 53 CYS C C 179.241 0.5 1 395 53 53 CYS CA C 64.8025 0.5 1 396 53 53 CYS CB C 30.90625 0.5 1 397 53 53 CYS N N 117.268 0.3 1 398 54 54 SER H H 7.671 0.04 1 399 54 54 SER HA H 3.839 0.04 1 400 54 54 SER HB2 H 3.574 0.04 2 401 54 54 SER HB3 H 3.394 0.04 2 402 54 54 SER C C 175.922 0.5 1 403 54 54 SER CA C 60.263 0.5 1 404 54 54 SER CB C 64.1195 0.5 1 405 54 54 SER N N 111.716 0.3 1 406 55 55 ASP H H 7.438 0.04 1 407 55 55 ASP HA H 4.295 0.04 1 408 55 55 ASP HB2 H 2.788 0.04 2 409 55 55 ASP HB3 H 2.577 0.04 2 410 55 55 ASP C C 178.101 0.5 1 411 55 55 ASP CA C 57.387 0.5 1 412 55 55 ASP CB C 40.31475 0.5 1 413 55 55 ASP N N 119.056 0.3 1 414 56 56 LEU H H 7.565 0.04 1 415 56 56 LEU HA H 4.168 0.04 1 416 56 56 LEU HD1 H 0.727 0.04 2 417 56 56 LEU HD2 H 0.727 0.04 2 418 56 56 LEU C C 176.25 0.5 1 419 56 56 LEU CA C 55.33275 0.5 1 420 56 56 LEU CB C 43.17325 0.5 1 421 56 56 LEU CG C 25.857 0.5 1 422 56 56 LEU CD1 C 22.475 0.5 2 423 56 56 LEU CD2 C 22.475 0.5 2 424 56 56 LEU N N 118.324 0.3 1 425 57 57 CYS H H 7.265 0.04 1 426 57 57 CYS HA H 4.255 0.04 1 427 57 57 CYS HB2 H 3.339 0.04 2 428 57 57 CYS HB3 H 3.339 0.04 2 429 57 57 CYS C C 177.371 0.5 1 430 57 57 CYS CA C 59.255 0.5 1 431 57 57 CYS CB C 30.1285 0.5 1 432 57 57 CYS N N 124.095 0.3 1 433 58 58 GLN H H 9.451 0.04 1 434 58 58 GLN HA H 3.923 0.04 1 435 58 58 GLN HG2 H 2.426 0.04 2 436 58 58 GLN HG3 H 2.426 0.04 2 437 58 58 GLN C C 178.435 0.5 1 438 58 58 GLN CA C 59.28775 0.5 1 439 58 58 GLN CB C 28.1945 0.5 1 440 58 58 GLN CG C 33.997 0.5 1 441 58 58 GLN N N 131.839 0.3 1 442 59 59 TYR H H 8.699 0.04 1 443 59 59 TYR HA H 4.4295 0.04 1 444 59 59 TYR HB2 H 2.732 0.04 2 445 59 59 TYR HB3 H 2.085 0.04 2 446 59 59 TYR C C 178.722 0.5 1 447 59 59 TYR CA C 60.2955 0.5 1 448 59 59 TYR CB C 38.59075 0.5 1 449 59 59 TYR N N 124.026 0.3 1 450 60 60 CYS H H 8.432 0.04 1 451 60 60 CYS HA H 4.317 0.04 1 452 60 60 CYS HB2 H 3.381 0.04 2 453 60 60 CYS HB3 H 2.924 0.04 2 454 60 60 CYS C C 176.011 0.5 1 455 60 60 CYS CA C 64.4985 0.5 1 456 60 60 CYS CB C 30.20325 0.5 1 457 60 60 CYS N N 122.268 0.3 1 458 61 61 ARG H H 7.265 0.04 1 459 61 61 ARG HA H 3.895 0.04 1 460 61 61 ARG HG2 H 1.623 0.04 2 461 61 61 ARG HG3 H 1.623 0.04 2 462 61 61 ARG HD2 H 3.069 0.04 2 463 61 61 ARG HD3 H 3.069 0.04 2 464 61 61 ARG C C 176.965 0.5 1 465 61 61 ARG CA C 58.3355 0.5 1 466 61 61 ARG CB C 29.7715 0.5 1 467 61 61 ARG CG C 27.378 0.5 1 468 61 61 ARG CD C 43.319 0.5 1 469 61 61 ARG N N 116.449 0.3 1 470 62 62 TYR H H 7.259 0.04 1 471 62 62 TYR HA H 4.469 0.04 1 472 62 62 TYR HB2 H 2.955 0.04 2 473 62 62 TYR HB3 H 2.778 0.04 2 474 62 62 TYR C C 175.562 0.5 1 475 62 62 TYR CA C 58.5655 0.5 1 476 62 62 TYR CB C 39.18175 0.5 1 477 62 62 TYR N N 117.341 0.3 1 478 63 63 GLN H H 7.856 0.04 1 479 63 63 GLN HA H 4.2105 0.04 1 480 63 63 GLN HB2 H 1.706 0.04 2 481 63 63 GLN HB3 H 1.358 0.04 2 482 63 63 GLN HG2 H 2.006 0.04 2 483 63 63 GLN HG3 H 2.006 0.04 2 484 63 63 GLN C C 173.076 0.5 1 485 63 63 GLN CA C 54.492 0.5 1 486 63 63 GLN CB C 29.4015 0.5 1 487 63 63 GLN CG C 33.812 0.5 1 488 63 63 GLN N N 121.663 0.3 1 489 64 64 LYS H H 8.204 0.04 1 490 64 64 LYS HA H 4.301 0.04 1 491 64 64 LYS HB2 H 1.732 0.04 2 492 64 64 LYS HB3 H 1.732 0.04 2 493 64 64 LYS HD2 H 1.399 0.04 2 494 64 64 LYS HD3 H 1.399 0.04 2 495 64 64 LYS C C 177.301 0.5 1 496 64 64 LYS CA C 58.18175 0.5 1 497 64 64 LYS CB C 32.5135 0.5 1 498 64 64 LYS CG C 24.642 0.5 1 499 64 64 LYS CD C 29.546 0.5 1 500 64 64 LYS N N 127.668 0.3 1 501 65 65 ASP H H 8.677 0.04 1 502 65 65 ASP HB2 H 2.5175 0.04 2 503 65 65 ASP HB3 H 2.265 0.04 2 504 65 65 ASP C C 174.529 0.5 1 505 65 65 ASP CA C 53.23175 0.5 1 506 65 65 ASP CB C 41.22225 0.5 1 507 65 65 ASP N N 131.04 0.3 1 508 66 66 LEU H H 8.733 0.04 1 509 66 66 LEU HA H 4.088 0.04 1 510 66 66 LEU HB2 H 1.764 0.04 2 511 66 66 LEU HB3 H 1.454 0.04 2 512 66 66 LEU HD1 H 0.953 0.04 2 513 66 66 LEU HD2 H 0.953 0.04 2 514 66 66 LEU C C 178.676 0.5 1 515 66 66 LEU CA C 57.83575 0.5 1 516 66 66 LEU CB C 43.196 0.5 1 517 66 66 LEU CD1 C 25.628 0.5 2 518 66 66 LEU CD2 C 25.628 0.5 2 519 66 66 LEU N N 125.688 0.3 1 520 67 67 ALA H H 8.076 0.04 1 521 67 67 ALA HB H 1.388 0.04 1 522 67 67 ALA C C 180.513 0.5 1 523 67 67 ALA CA C 55.1505 0.5 1 524 67 67 ALA CB C 18.11825 0.5 1 525 67 67 ALA N N 119.916 0.3 1 526 68 68 ILE H H 7.342 0.04 1 527 68 68 ILE HA H 3.6595 0.04 1 528 68 68 ILE HG12 H 1.194 0.04 2 529 68 68 ILE HG13 H 0.953 0.04 2 530 68 68 ILE HG2 H 0.65 0.04 1 531 68 68 ILE HD1 H 0.212 0.04 1 532 68 68 ILE C C 177.647 0.5 1 533 68 68 ILE CA C 63.2675 0.5 1 534 68 68 ILE CB C 37.338 0.5 1 535 68 68 ILE CG1 C 29.063 0.5 1 536 68 68 ILE N N 119.735 0.3 1 537 69 69 HIS H H 6.608 0.04 1 538 69 69 HIS HA H 4.303 0.04 1 539 69 69 HIS CA C 59.224 0.5 1 540 69 69 HIS CB C 28.569 0.5 1 541 69 69 HIS N N 119.542 0.3 1 542 84 84 GLY HA2 H 3.948 0.04 2 543 84 84 GLY HA3 H 3.948 0.04 2 544 84 84 GLY C C 174.391 0.5 1 545 84 84 GLY CA C 45.472 0.5 1 546 85 85 THR H H 8.012 0.04 1 547 85 85 THR HG2 H 1.067 0.04 1 548 85 85 THR C C 175.056 0.5 1 549 85 85 THR CA C 61.9805 0.5 1 550 85 85 THR CB C 69.868 0.5 1 551 85 85 THR N N 112.734 0.3 1 552 86 86 GLY H H 8.276 0.04 1 553 86 86 GLY HA2 H 3.789 0.04 2 554 86 86 GLY HA3 H 3.789 0.04 2 555 86 86 GLY C C 172.909 0.5 1 556 86 86 GLY CA C 45.26775 0.5 1 557 86 86 GLY N N 111.173 0.3 1 558 87 87 TYR H H 7.541 0.04 1 559 87 87 TYR HA H 4.335 0.04 1 560 87 87 TYR HB2 H 2.983 0.04 2 561 87 87 TYR HB3 H 2.802 0.04 2 562 87 87 TYR CA C 59.109 0.5 1 563 87 87 TYR CB C 39.454 0.5 1 564 87 87 TYR N N 124.767 0.3 1 stop_ save_