data_17821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human C30S/C59S-Cox17 mutant ; _BMRB_accession_number 17821 _BMRB_flat_file_name bmr17821.str _Entry_type original _Submission_date 2011-08-01 _Accession_date 2011-08-01 _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 Bertini Ivano . . 2 Ciofi-Baffoni Simone . . 3 Gallo Angelo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 219 "13C chemical shifts" 244 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-15 update BMRB 'update entry citation' 2011-09-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Article _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional role of two interhelical disulfide bonds in human Cox17 protein from a structural perspective.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21816817 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci Lucia . . 2 Bertini Ivano . . 3 Cefaro Chiara . . 4 Ciofi-Baffoni Simone . . 5 Gallo Angelo . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34382 _Page_last 34390 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human C30S/C59S-Cox17 mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human C30S/C59S-Cox17 mutant' $C30S_C59S-Cox17_mutant 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_C30S_C59S-Cox17_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human C30S/C59S-Cox17 mutant' _Molecular_mass 7288.475 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; GSFTMPGLVDSNPAPPESQE KKPLKPCCASPETKKARDAC IIEKGEEHCGHLIEAHKESM RALGFKI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PHE 4 THR 5 MET 6 PRO 7 GLY 8 LEU 9 VAL 10 ASP 11 SER 12 ASN 13 PRO 14 ALA 15 PRO 16 PRO 17 GLU 18 SER 19 GLN 20 GLU 21 LYS 22 LYS 23 PRO 24 LEU 25 LYS 26 PRO 27 CYS 28 CYS 29 ALA 30 SER 31 PRO 32 GLU 33 THR 34 LYS 35 LYS 36 ALA 37 ARG 38 ASP 39 ALA 40 CYS 41 ILE 42 ILE 43 GLU 44 LYS 45 GLY 46 GLU 47 GLU 48 HIS 49 CYS 50 GLY 51 HIS 52 LEU 53 ILE 54 GLU 55 ALA 56 HIS 57 LYS 58 GLU 59 SER 60 MET 61 ARG 62 ALA 63 LEU 64 GLY 65 PHE 66 LYS 67 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 11019 Cox17 100.00 67 97.01 97.01 5.29e-38 BMRB 11020 Cox17 100.00 67 97.01 97.01 5.29e-38 PDB 2LGQ "Human C30sC59S-Cox17 Mutant" 100.00 67 100.00 100.00 8.77e-40 PDB 2RN9 "Solution Structure Of Human Apocox17" 100.00 67 97.01 97.01 5.29e-38 PDB 2RNB "Solution Structure Of Human Cu(I)cox17" 100.00 67 97.01 97.01 5.29e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C30S_C59S-Cox17_mutant Human 9606 Eukaryota Metazoa Homo sapiens 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 $C30S_C59S-Cox17_mutant 'recombinant technology' . Escherichia coli BL21-Origami(DE3) pET-11c 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 $C30S_C59S-Cox17_mutant 0.5 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C30S_C59S-Cox17_mutant 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PECAN _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 11.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 50 . mM pH 7.2 . 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 n/a indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 n/a 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 '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human C30S/C59S-Cox17 mutant' _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 THR H H 7.98 0.02 1 2 4 4 THR HA H 4.13 0.02 1 3 4 4 THR HB H 3.93 0.02 1 4 4 4 THR C C 170.8 0.3 1 5 4 4 THR CA C 58.8 0.3 1 6 4 4 THR CB C 67.0 0.3 1 7 4 4 THR CG2 C 18.8 0.3 1 8 4 4 THR N N 117.4 0.3 1 9 5 5 MET H H 8.25 0.02 1 10 5 5 MET C C 171.2 0.3 1 11 5 5 MET CA C 50.4 0.3 1 12 5 5 MET CB C 29.6 0.3 1 13 5 5 MET N N 124.4 0.3 1 14 6 6 PRO HA H 4.28 0.02 1 15 6 6 PRO HB2 H 2.17 0.02 2 16 6 6 PRO HB3 H 1.81 0.02 2 17 6 6 PRO HD2 H 3.71 0.02 2 18 6 6 PRO HD3 H 3.60 0.02 2 19 6 6 PRO CA C 60.5 0.3 1 20 6 6 PRO CB C 29.2 0.3 1 21 6 6 PRO CG C 24.6 0.3 1 22 6 6 PRO CD C 47.8 0.3 1 23 7 7 GLY H H 8.36 0.02 1 24 7 7 GLY HA2 H 3.80 0.02 2 25 7 7 GLY HA3 H 3.76 0.02 2 26 7 7 GLY C C 171.2 0.3 1 27 7 7 GLY CA C 42.4 0.3 1 28 7 7 GLY N N 109.0 0.3 1 29 8 8 LEU H H 7.92 0.02 1 30 8 8 LEU HA H 4.26 0.02 1 31 8 8 LEU HB2 H 1.48 0.02 2 32 8 8 LEU HB3 H 1.42 0.02 2 33 8 8 LEU HG H 1.52 0.02 1 34 8 8 LEU C C 174.6 0.3 1 35 8 8 LEU CA C 52.3 0.3 1 36 8 8 LEU CB C 39.4 0.3 1 37 8 8 LEU CG C 24.1 0.3 1 38 8 8 LEU CD1 C 21.9 0.3 1 39 8 8 LEU CD2 C 20.8 0.3 1 40 8 8 LEU N N 121.7 0.3 1 41 9 9 VAL H H 8.05 0.02 1 42 9 9 VAL HA H 3.98 0.02 1 43 9 9 VAL HB H 1.93 0.02 1 44 9 9 VAL HG2 H 0.78 0.02 1 45 9 9 VAL C C 172.9 0.3 1 46 9 9 VAL CA C 59.4 0.3 1 47 9 9 VAL CB C 30.0 0.3 1 48 9 9 VAL CG1 C 18.3 0.3 1 49 9 9 VAL CG2 C 17.7 0.3 1 50 9 9 VAL N N 120.9 0.3 1 51 10 10 ASP H H 8.30 0.02 1 52 10 10 ASP HA H 4.47 0.02 1 53 10 10 ASP HB2 H 2.59 0.02 2 54 10 10 ASP HB3 H 2.46 0.02 2 55 10 10 ASP C C 173.1 0.3 1 56 10 10 ASP CA C 51.5 0.3 1 57 10 10 ASP CB C 38.3 0.3 1 58 10 10 ASP N N 124.3 0.3 1 59 11 11 SER H H 8.13 0.02 1 60 11 11 SER HA H 4.29 0.02 1 61 11 11 SER C C 171.2 0.3 1 62 11 11 SER CA C 55.5 0.3 1 63 11 11 SER CB C 60.9 0.3 1 64 11 11 SER N N 116.4 0.3 1 65 12 12 ASN H H 8.36 0.02 1 66 12 12 ASN HA H 4.23 0.02 1 67 12 12 ASN HB2 H 2.67 0.02 2 68 12 12 ASN HB3 H 2.57 0.02 2 69 12 12 ASN C C 170.0 0.3 1 70 12 12 ASN CA C 56.5 0.3 1 71 12 12 ASN CB C 36.0 0.3 1 72 12 12 ASN N N 121.6 0.3 1 73 13 13 PRO HA H 4.29 0.02 1 74 13 13 PRO HB2 H 2.13 0.02 2 75 13 13 PRO HB3 H 1.74 0.02 2 76 13 13 PRO HD2 H 3.70 0.02 2 77 13 13 PRO HD3 H 3.62 0.02 2 78 13 13 PRO CA C 60.3 0.3 1 79 13 13 PRO CB C 29.2 0.3 1 80 13 13 PRO CG C 24.5 0.3 1 81 13 13 PRO CD C 47.7 0.3 1 82 14 14 ALA H H 8.26 0.02 1 83 14 14 ALA HA H 4.41 0.02 1 84 14 14 ALA C C 172.2 0.3 1 85 14 14 ALA CA C 47.5 0.3 1 86 14 14 ALA CB C 15.1 0.3 1 87 14 14 ALA N N 125.7 0.3 1 88 16 16 PRO HA H 4.28 0.02 1 89 16 16 PRO HB2 H 2.18 0.02 2 90 16 16 PRO HB3 H 1.80 0.02 2 91 16 16 PRO HD2 H 3.72 0.02 2 92 16 16 PRO HD3 H 3.61 0.02 2 93 16 16 PRO CA C 60.5 0.3 1 94 16 16 PRO CB C 29.2 0.3 1 95 16 16 PRO CG C 24.6 0.3 1 96 16 16 PRO CD C 47.8 0.3 1 97 17 17 GLU H H 8.55 0.02 1 98 17 17 GLU HA H 4.12 0.02 1 99 17 17 GLU HB2 H 1.91 0.02 2 100 17 17 GLU HB3 H 1.83 0.02 2 101 17 17 GLU HG2 H 2.19 0.02 2 102 17 17 GLU HG3 H 2.15 0.02 2 103 17 17 GLU C C 173.9 0.3 1 104 17 17 GLU CA C 54.1 0.3 1 105 17 17 GLU CB C 27.1 0.3 1 106 17 17 GLU CG C 33.3 0.3 1 107 17 17 GLU N N 120.6 0.3 1 108 18 18 SER H H 8.24 0.02 1 109 18 18 SER HA H 4.31 0.02 1 110 18 18 SER HB2 H 3.78 0.02 2 111 18 18 SER HB3 H 3.73 0.02 2 112 18 18 SER C C 171.9 0.3 1 113 18 18 SER CA C 55.6 0.3 1 114 18 18 SER CB C 60.8 0.3 1 115 18 18 SER N N 116.4 0.3 1 116 19 19 GLN H H 8.31 0.02 1 117 19 19 GLN HA H 4.20 0.02 1 118 19 19 GLN HB2 H 1.84 0.02 2 119 19 19 GLN HB3 H 2.03 0.02 2 120 19 19 GLN C C 173.1 0.3 1 121 19 19 GLN CA C 53.0 0.3 1 122 19 19 GLN CB C 26.5 0.3 1 123 19 19 GLN CG C 31.0 0.3 1 124 19 19 GLN N N 122.3 0.3 1 125 20 20 GLU H H 8.24 0.02 1 126 20 20 GLU HA H 4.29 0.02 1 127 20 20 GLU HB2 H 2.14 0.02 2 128 20 20 GLU HB3 H 1.82 0.02 2 129 20 20 GLU C C 173.5 0.3 1 130 20 20 GLU CA C 53.9 0.3 1 131 20 20 GLU CB C 27.4 0.3 1 132 20 20 GLU N N 121.6 0.3 1 133 21 21 LYS H H 8.26 0.02 1 134 21 21 LYS HA H 4.18 0.02 1 135 21 21 LYS HB2 H 1.61 0.02 2 136 21 21 LYS HB3 H 1.69 0.02 2 137 21 21 LYS HG2 H 1.32 0.02 2 138 21 21 LYS HG3 H 1.26 0.02 2 139 21 21 LYS C C 173.4 0.3 1 140 21 21 LYS CA C 53.3 0.3 1 141 21 21 LYS CB C 29.8 0.3 1 142 21 21 LYS CG C 21.9 0.3 1 143 21 21 LYS CD C 26.2 0.3 1 144 21 21 LYS CE C 39.3 0.3 1 145 21 21 LYS N N 122.9 0.3 1 146 22 22 LYS H H 8.22 0.02 1 147 22 22 LYS HA H 4.45 0.02 1 148 22 22 LYS HB2 H 1.59 0.02 2 149 22 22 LYS HB3 H 1.69 0.02 2 150 22 22 LYS C C 171.5 0.3 1 151 22 22 LYS CA C 51.2 0.3 1 152 22 22 LYS CB C 29.5 0.3 1 153 22 22 LYS CG C 21.8 0.3 1 154 22 22 LYS CD C 26.3 0.3 1 155 22 22 LYS CE C 39.2 0.3 1 156 22 22 LYS N N 124.0 0.3 1 157 23 23 PRO HA H 4.29 0.02 1 158 23 23 PRO HB2 H 2.16 0.02 2 159 23 23 PRO HB3 H 1.81 0.02 2 160 23 23 PRO HD2 H 3.70 0.02 2 161 23 23 PRO HD3 H 3.53 0.02 2 162 23 23 PRO CA C 60.1 0.3 1 163 23 23 PRO CB C 29.2 0.3 1 164 23 23 PRO CG C 24.5 0.3 1 165 23 23 PRO CD C 47.7 0.3 1 166 24 24 LEU H H 8.27 0.02 1 167 24 24 LEU HA H 4.16 0.02 1 168 24 24 LEU HG H 1.52 0.02 1 169 24 24 LEU C C 174.4 0.3 1 170 24 24 LEU CA C 52.4 0.3 1 171 24 24 LEU CB C 39.6 0.3 1 172 24 24 LEU CG C 24.2 0.3 1 173 24 24 LEU CD1 C 22.0 0.3 1 174 24 24 LEU CD2 C 19.9 0.3 1 175 24 24 LEU N N 122.7 0.3 1 176 25 25 LYS H H 8.18 0.02 1 177 25 25 LYS C C 171.6 0.3 1 178 25 25 LYS CA C 50.9 0.3 1 179 25 25 LYS CB C 29.8 0.3 1 180 25 25 LYS N N 123.4 0.3 1 181 28 28 CYS CA C 46.0 0.3 1 182 28 28 CYS CB C 31.0 0.3 1 183 29 29 ALA H H 8.05 0.02 1 184 29 29 ALA HA H 4.15 0.02 1 185 29 29 ALA C C 173.2 0.3 1 186 29 29 ALA CA C 49.7 0.3 1 187 29 29 ALA CB C 17.6 0.3 1 188 29 29 ALA N N 123.8 0.3 1 189 30 30 SER H H 8.27 0.02 1 190 30 30 SER HA H 4.58 0.02 1 191 30 30 SER C C 173.3 0.3 1 192 30 30 SER CA C 52.6 0.3 1 193 30 30 SER CB C 59.4 0.3 1 194 30 30 SER N N 112.8 0.3 1 195 31 31 PRO HA H 4.16 0.02 1 196 31 31 PRO HB2 H 2.18 0.02 2 197 31 31 PRO HB3 H 1.81 0.02 2 198 31 31 PRO HD2 H 3.71 0.02 2 199 31 31 PRO HD3 H 3.54 0.02 2 200 31 31 PRO CA C 61.8 0.3 1 201 31 31 PRO CB C 29.3 0.3 1 202 31 31 PRO CG C 24.6 0.3 1 203 31 31 PRO CD C 47.4 0.3 1 204 32 32 GLU H H 8.72 0.02 1 205 32 32 GLU HA H 4.06 0.02 1 206 32 32 GLU C C 177.3 0.3 1 207 32 32 GLU CA C 56.9 0.3 1 208 32 32 GLU CB C 26.0 0.3 1 209 32 32 GLU CG C 33.4 0.3 1 210 32 32 GLU N N 119.1 0.3 1 211 33 33 THR H H 7.62 0.02 1 212 33 33 THR HA H 4.04 0.02 1 213 33 33 THR HB H 4.23 0.02 1 214 33 33 THR C C 176.0 0.3 1 215 33 33 THR CA C 61.7 0.3 1 216 33 33 THR CB C 64.1 0.3 1 217 33 33 THR CG2 C 18.9 0.3 1 218 33 33 THR N N 110.8 0.3 1 219 34 34 LYS H H 7.74 0.02 1 220 34 34 LYS HA H 2.92 0.02 1 221 34 34 LYS HB2 H 1.63 0.02 2 222 34 34 LYS HB3 H 1.47 0.02 2 223 34 34 LYS HD2 H 1.34 0.02 2 224 34 34 LYS HD3 H 1.59 0.02 2 225 34 34 LYS C C 174.3 0.3 1 226 34 34 LYS CA C 57.3 0.3 1 227 34 34 LYS CB C 30.0 0.3 1 228 34 34 LYS CG C 22.5 0.3 1 229 34 34 LYS CD C 26.4 0.3 1 230 34 34 LYS CE C 39.3 0.3 1 231 34 34 LYS N N 127.1 0.3 1 232 35 35 LYS H H 7.88 0.02 1 233 35 35 LYS HA H 3.89 0.02 1 234 35 35 LYS HG2 H 1.34 0.02 2 235 35 35 LYS HG3 H 1.42 0.02 2 236 35 35 LYS C C 176.5 0.3 1 237 35 35 LYS CA C 56.7 0.3 1 238 35 35 LYS CB C 29.5 0.3 1 239 35 35 LYS CG C 22.2 0.3 1 240 35 35 LYS CD C 26.6 0.3 1 241 35 35 LYS CE C 39.1 0.3 1 242 35 35 LYS N N 118.5 0.3 1 243 36 36 ALA H H 7.49 0.02 1 244 36 36 ALA HA H 4.04 0.02 1 245 36 36 ALA C C 177.6 0.3 1 246 36 36 ALA CA C 52.0 0.3 1 247 36 36 ALA CB C 15.4 0.3 1 248 36 36 ALA N N 120.1 0.3 1 249 37 37 ARG H H 7.63 0.02 1 250 37 37 ARG HA H 3.62 0.02 1 251 37 37 ARG HB2 H 1.58 0.02 2 252 37 37 ARG HB3 H 1.39 0.02 2 253 37 37 ARG HG2 H 1.22 0.02 2 254 37 37 ARG HG3 H 1.55 0.02 2 255 37 37 ARG C C 174.1 0.3 1 256 37 37 ARG CA C 56.6 0.3 1 257 37 37 ARG CB C 27.1 0.3 1 258 37 37 ARG CG C 22.8 0.3 1 259 37 37 ARG CD C 41.0 0.3 1 260 37 37 ARG N N 118.5 0.3 1 261 38 38 ASP H H 8.68 0.02 1 262 38 38 ASP HA H 4.27 0.02 1 263 38 38 ASP C C 175.5 0.3 1 264 38 38 ASP CA C 54.7 0.3 1 265 38 38 ASP CB C 36.2 0.3 1 266 38 38 ASP N N 120.2 0.3 1 267 39 39 ALA H H 8.04 0.02 1 268 39 39 ALA HA H 4.01 0.02 1 269 39 39 ALA C C 176.8 0.3 1 270 39 39 ALA CA C 52.1 0.3 1 271 39 39 ALA CB C 15.2 0.3 1 272 39 39 ALA N N 121.1 0.3 1 273 40 40 CYS H H 7.34 0.02 1 274 40 40 CYS HA H 4.18 0.02 1 275 40 40 CYS HB2 H 3.29 0.02 2 276 40 40 CYS HB3 H 2.86 0.02 2 277 40 40 CYS C C 173.8 0.3 1 278 40 40 CYS CA C 57.9 0.3 1 279 40 40 CYS CB C 36.4 0.3 1 280 40 40 CYS N N 117.6 0.3 1 281 41 41 ILE H H 8.23 0.02 1 282 41 41 ILE HA H 3.05 0.02 1 283 41 41 ILE HB H 1.78 0.02 1 284 41 41 ILE HG12 H 0.53 0.02 2 285 41 41 ILE HG13 H 1.85 0.02 2 286 41 41 ILE C C 176.1 0.3 1 287 41 41 ILE CA C 63.4 0.3 1 288 41 41 ILE CB C 35.3 0.3 1 289 41 41 ILE CG1 C 27.6 0.3 1 290 41 41 ILE CG2 C 14.3 0.3 1 291 41 41 ILE CD1 C 11.4 0.3 1 292 41 41 ILE N N 121.5 0.3 1 293 42 42 ILE H H 7.77 0.02 1 294 42 42 ILE HA H 3.69 0.02 1 295 42 42 ILE HB H 1.75 0.02 1 296 42 42 ILE HG12 H 1.15 0.02 2 297 42 42 ILE HG13 H 1.50 0.02 2 298 42 42 ILE C C 174.2 0.3 1 299 42 42 ILE CA C 61.3 0.3 1 300 42 42 ILE CB C 35.8 0.3 1 301 42 42 ILE CG1 C 26.3 0.3 1 302 42 42 ILE CG2 C 14.5 0.3 1 303 42 42 ILE CD1 C 10.1 0.3 1 304 42 42 ILE N N 119.2 0.3 1 305 43 43 GLU H H 7.60 0.02 1 306 43 43 GLU HA H 4.05 0.02 1 307 43 43 GLU HG2 H 2.19 0.02 2 308 43 43 GLU HG3 H 2.07 0.02 2 309 43 43 GLU C C 175.3 0.3 1 310 43 43 GLU CA C 56.3 0.3 1 311 43 43 GLU CB C 28.2 0.3 1 312 43 43 GLU CG C 33.6 0.3 1 313 43 43 GLU N N 118.7 0.3 1 314 44 44 LYS H H 8.86 0.02 1 315 44 44 LYS HA H 4.45 0.02 1 316 44 44 LYS HB2 H 1.90 0.02 2 317 44 44 LYS HB3 H 1.74 0.02 2 318 44 44 LYS HG2 H 1.40 0.02 2 319 44 44 LYS HG3 H 1.27 0.02 2 320 44 44 LYS C C 174.5 0.3 1 321 44 44 LYS CA C 53.8 0.3 1 322 44 44 LYS CB C 32.7 0.3 1 323 44 44 LYS CG C 21.9 0.3 1 324 44 44 LYS CD C 26.3 0.3 1 325 44 44 LYS CE C 39.4 0.3 1 326 44 44 LYS N N 114.6 0.3 1 327 45 45 GLY H H 7.69 0.02 1 328 45 45 GLY HA2 H 4.55 0.02 2 329 45 45 GLY HA3 H 3.79 0.02 2 330 45 45 GLY C C 171.0 0.3 1 331 45 45 GLY CA C 41.3 0.3 1 332 45 45 GLY N N 108.7 0.3 1 333 46 46 GLU H H 8.90 0.02 1 334 46 46 GLU HA H 3.44 0.02 1 335 46 46 GLU HB2 H 1.91 0.02 2 336 46 46 GLU HB3 H 1.83 0.02 2 337 46 46 GLU C C 175.8 0.3 1 338 46 46 GLU CA C 58.3 0.3 1 339 46 46 GLU CB C 27.1 0.3 1 340 46 46 GLU CG C 33.7 0.3 1 341 46 46 GLU N N 120.8 0.3 1 342 47 47 GLU H H 9.53 0.02 1 343 47 47 GLU HA H 3.94 0.02 1 344 47 47 GLU HB2 H 1.68 0.02 2 345 47 47 GLU HB3 H 1.72 0.02 2 346 47 47 GLU HG2 H 1.85 0.02 2 347 47 47 GLU HG3 H 1.71 0.02 2 348 47 47 GLU C C 174.3 0.3 1 349 47 47 GLU CA C 55.9 0.3 1 350 47 47 GLU CB C 25.5 0.3 1 351 47 47 GLU CG C 32.7 0.3 1 352 47 47 GLU N N 118.7 0.3 1 353 48 48 HIS H H 7.50 0.02 1 354 48 48 HIS HA H 4.87 0.02 1 355 48 48 HIS HB2 H 3.35 0.02 2 356 48 48 HIS HB3 H 2.73 0.02 2 357 48 48 HIS C C 173.3 0.3 1 358 48 48 HIS CA C 53.1 0.3 1 359 48 48 HIS CB C 28.9 0.3 1 360 48 48 HIS N N 117.5 0.3 1 361 49 49 CYS H H 7.46 0.02 1 362 49 49 CYS HA H 5.05 0.02 1 363 49 49 CYS HB2 H 3.17 0.02 2 364 49 49 CYS HB3 H 2.39 0.02 2 365 49 49 CYS C C 173.7 0.3 1 366 49 49 CYS CA C 51.7 0.3 1 367 49 49 CYS CB C 39.5 0.3 1 368 49 49 CYS N N 116.1 0.3 1 369 50 50 GLY H H 9.15 0.02 1 370 50 50 GLY HA2 H 4.05 0.02 2 371 50 50 GLY HA3 H 3.71 0.02 2 372 50 50 GLY C C 172.5 0.3 1 373 50 50 GLY CA C 45.3 0.3 1 374 50 50 GLY N N 112.9 0.3 1 375 51 51 HIS C C 175.4 0.3 1 376 51 51 HIS CA C 56.4 0.3 1 377 51 51 HIS CB C 26.0 0.3 1 378 52 52 LEU H H 6.81 0.02 1 379 52 52 LEU HA H 4.11 0.02 1 380 52 52 LEU HG H 1.22 0.02 1 381 52 52 LEU C C 177.7 0.3 1 382 52 52 LEU CA C 53.8 0.3 1 383 52 52 LEU CB C 39.5 0.3 1 384 52 52 LEU CG C 26.6 0.3 1 385 52 52 LEU CD1 C 22.2 0.3 1 386 52 52 LEU CD2 C 21.8 0.3 1 387 52 52 LEU N N 122.0 0.3 1 388 53 53 ILE H H 8.17 0.02 1 389 53 53 ILE HA H 3.43 0.02 1 390 53 53 ILE HB H 1.91 0.02 1 391 53 53 ILE HG12 H 1.53 0.02 2 392 53 53 ILE HG13 H 1.57 0.02 2 393 53 53 ILE C C 176.1 0.3 1 394 53 53 ILE CA C 63.2 0.3 1 395 53 53 ILE CB C 35.9 0.3 1 396 53 53 ILE CG1 C 26.9 0.3 1 397 53 53 ILE CG2 C 13.858 0.3 1 398 53 53 ILE CD1 C 14.0 0.3 1 399 53 53 ILE N N 124.2 0.3 1 400 54 54 GLU H H 8.38 0.02 1 401 54 54 GLU HA H 4.03 0.02 1 402 54 54 GLU HG2 H 2.26 0.02 2 403 54 54 GLU HG3 H 2.13 0.02 2 404 54 54 GLU C C 175.4 0.3 1 405 54 54 GLU CA C 56.1 0.3 1 406 54 54 GLU CB C 26.0 0.3 1 407 54 54 GLU CG C 33.5 0.3 1 408 54 54 GLU N N 120.6 0.3 1 409 55 55 ALA H H 7.88 0.02 1 410 55 55 ALA HA H 4.12 0.02 1 411 55 55 ALA C C 177.9 0.3 1 412 55 55 ALA CA C 52.2 0.3 1 413 55 55 ALA CB C 15.1 0.3 1 414 55 55 ALA N N 120.8 0.3 1 415 56 56 HIS H H 7.64 0.02 1 416 56 56 HIS HA H 4.30 0.02 1 417 56 56 HIS HB2 H 2.73 0.02 2 418 56 56 HIS HB3 H 3.12 0.02 2 419 56 56 HIS C C 173.5 0.3 1 420 56 56 HIS CA C 57.0 0.3 1 421 56 56 HIS CB C 28.3 0.3 1 422 56 56 HIS N N 117.4 0.3 1 423 57 57 LYS H H 7.62 0.02 1 424 57 57 LYS HA H 3.60 0.02 1 425 57 57 LYS HB2 H 1.89 0.02 2 426 57 57 LYS HB3 H 1.71 0.02 2 427 57 57 LYS C C 176.2 0.3 1 428 57 57 LYS CA C 57.6 0.3 1 429 57 57 LYS CB C 29.5 0.3 1 430 57 57 LYS CG C 22.6 0.3 1 431 57 57 LYS CD C 26.7 0.3 1 432 57 57 LYS CE C 39.3 0.3 1 433 57 57 LYS N N 119.2 0.3 1 434 58 58 GLU H H 8.49 0.02 1 435 58 58 GLU HA H 3.97 0.02 1 436 58 58 GLU HG2 H 2.39 0.02 2 437 58 58 GLU HG3 H 2.22 0.02 2 438 58 58 GLU C C 176.2 0.3 1 439 58 58 GLU CA C 56.2 0.3 1 440 58 58 GLU CB C 26.3 0.3 1 441 58 58 GLU CG C 32.8 0.3 1 442 58 58 GLU N N 118.4 0.3 1 443 59 59 SER H H 7.79 0.02 1 444 59 59 SER HA H 4.15 0.02 1 445 59 59 SER CA C 58.4 0.3 1 446 59 59 SER CB C 60.3 0.3 1 447 59 59 SER N N 116.1 0.3 1 448 60 60 MET H H 7.88 0.02 1 449 60 60 MET HA H 4.17 0.02 1 450 60 60 MET C C 176.4 0.3 1 451 60 60 MET CA C 54.4 0.3 1 452 60 60 MET CB C 29.1 0.3 1 453 60 60 MET CG C 36.3 0.3 1 454 60 60 MET N N 117.5 0.3 1 455 61 61 ARG H H 8.29 0.02 1 456 61 61 ARG HA H 4.17 0.02 1 457 61 61 ARG C C 177.5 0.3 1 458 61 61 ARG CA C 56.1 0.3 1 459 61 61 ARG CB C 27.5 0.3 1 460 61 61 ARG CG C 24.5 0.3 1 461 61 61 ARG CD C 40.7 0.3 1 462 61 61 ARG N N 121.3 0.3 1 463 62 62 ALA H H 7.95 0.02 1 464 62 62 ALA HA H 4.07 0.02 1 465 62 62 ALA C C 176.4 0.3 1 466 62 62 ALA CA C 51.5 0.3 1 467 62 62 ALA CB C 15.1 0.3 1 468 62 62 ALA N N 123.2 0.3 1 469 63 63 LEU H H 7.45 0.02 1 470 63 63 LEU HA H 4.20 0.02 1 471 63 63 LEU HB2 H 1.48 0.02 2 472 63 63 LEU HB3 H 1.42 0.02 2 473 63 63 LEU HG H 1.47 0.02 1 474 63 63 LEU C C 174.4 0.3 1 475 63 63 LEU CA C 52.9 0.3 1 476 63 63 LEU CB C 39.8 0.3 1 477 63 63 LEU CG C 24.1 0.3 1 478 63 63 LEU CD1 C 22.0 0.3 1 479 63 63 LEU CD2 C 20.7 0.3 1 480 63 63 LEU N N 117.5 0.3 1 481 64 64 GLY H H 7.78 0.02 1 482 64 64 GLY HA2 H 3.92 0.02 2 483 64 64 GLY HA3 H 3.56 0.02 2 484 64 64 GLY C C 171.4 0.3 1 485 64 64 GLY CA C 42.1 0.3 1 486 64 64 GLY N N 106.3 0.3 1 487 65 65 PHE H H 7.84 0.02 1 488 65 65 PHE HA H 4.47 0.02 1 489 65 65 PHE HB2 H 3.07 0.02 2 490 65 65 PHE HB3 H 2.92 0.02 2 491 65 65 PHE C C 172.3 0.3 1 492 65 65 PHE CA C 54.9 0.3 1 493 65 65 PHE CB C 36.9 0.3 1 494 65 65 PHE N N 119.8 0.3 1 495 66 66 LYS H H 8.37 0.02 1 496 66 66 LYS HA H 4.26 0.02 1 497 66 66 LYS HB2 H 1.70 0.02 2 498 66 66 LYS HB3 H 1.61 0.02 2 499 66 66 LYS C C 172.2 0.3 1 500 66 66 LYS CA C 53.2 0.3 1 501 66 66 LYS CB C 29.3 0.3 1 502 66 66 LYS CG C 21.9 0.3 1 503 66 66 LYS CD C 26.4 0.3 1 504 66 66 LYS CE C 39.3 0.3 1 505 66 66 LYS N N 124.0 0.3 1 506 67 67 ILE H H 7.57 0.02 1 507 67 67 ILE HA H 4.05 0.02 1 508 67 67 ILE HB H 1.73 0.02 1 509 67 67 ILE HG12 H 1.03 0.02 2 510 67 67 ILE HG13 H 1.29 0.02 2 511 67 67 ILE C C 177.6 0.3 1 512 67 67 ILE CA C 59.4 0.3 1 513 67 67 ILE CB C 37.0 0.3 1 514 67 67 ILE CG1 C 24.7 0.3 1 515 67 67 ILE CG2 C 15.161 0.3 1 516 67 67 ILE CD1 C 15.3 0.3 1 517 67 67 ILE N N 127.5 0.3 1 stop_ save_