data_17205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift of fully reduced Cox17 from Yeast. ; _BMRB_accession_number 17205 _BMRB_flat_file_name bmr17205.str _Entry_type original _Submission_date 2010-09-24 _Accession_date 2010-09-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift of fully reduced Cox17 from Yeast.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini Ivano . . 2 Felli 'Isabella C' . . 3 Gonelli Leonardo . . 4 'Machohally Venkateshaiah' 'Vasantha Kumar' . . 5 Pierttelli Roberta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 64 "13C chemical shifts" 201 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-07 original author . stop_ _Original_release_date 2011-03-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(13) C direct-detection biomolecular NMR spectroscopy in living cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21351349 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini Ivano . . 2 Felli Isabella C. . 3 Gonnelli Leonardo . . 4 'Kumar M' Vasantha . 5th 5 Pierattelli Roberta . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 50 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2339 _Page_last 2341 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cox17y monomer reduced' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cox17 $Cytochrom_C_oxidase_chaperone stop_ _System_molecular_weight 8056 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cytochrom_C_oxidase_chaperone _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cytochrom_C_oxidase_chaperone _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MTETDKKQEQENHAECEDKP KPCCVCKPEKEERDTCILFN GQDSEKCKEFIEKYKECMKG YGFEVPSAN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 THR 5 ASP 6 LYS 7 LYS 8 GLN 9 GLU 10 GLN 11 GLU 12 ASN 13 HIS 14 ALA 15 GLU 16 CYS 17 GLU 18 ASP 19 LYS 20 PRO 21 LYS 22 PRO 23 CYS 24 CYS 25 VAL 26 CYS 27 LYS 28 PRO 29 GLU 30 LYS 31 GLU 32 GLU 33 ARG 34 ASP 35 THR 36 CYS 37 ILE 38 LEU 39 PHE 40 ASN 41 GLY 42 GLN 43 ASP 44 SER 45 GLU 46 LYS 47 CYS 48 LYS 49 GLU 50 PHE 51 ILE 52 GLU 53 LYS 54 TYR 55 LYS 56 GLU 57 CYS 58 MET 59 LYS 60 GLY 61 TYR 62 GLY 63 PHE 64 GLU 65 VAL 66 PRO 67 SER 68 ALA 69 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1U96 "Solution Structure Of Yeast Cox17 With Copper Bound" 100.00 69 100.00 100.00 2.77e-40 PDB 1U97 "Solution Structure Of Apo Yeast Cox17" 100.00 69 100.00 100.00 2.77e-40 PDB 1Z2G "Solution Structure Of Apo, Oxidized Yeast Cox17" 100.00 69 100.00 100.00 2.77e-40 DBJ GAA24879 "K7_Cox17p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 69 100.00 100.00 2.77e-40 EMBL CAA97453 "COX17 [Saccharomyces cerevisiae]" 100.00 69 100.00 100.00 2.77e-40 EMBL CAY81230 "Cox17p [Saccharomyces cerevisiae EC1118]" 100.00 69 100.00 100.00 2.77e-40 GB AAA85477 "approximately 300 nucleotides distal from helicase gene [Saccharomyces cerevisiae]" 100.00 69 100.00 100.00 2.77e-40 GB AHY78398 "Cox17p [Saccharomyces cerevisiae YJM993]" 100.00 69 100.00 100.00 2.77e-40 GB AJP40178 "Cox17p [Saccharomyces cerevisiae YJM1078]" 100.00 69 100.00 100.00 2.77e-40 GB AJV46081 "Cox17p [Saccharomyces cerevisiae YJM1083]" 100.00 69 100.00 100.00 2.77e-40 GB AJV46531 "Cox17p [Saccharomyces cerevisiae YJM1129]" 100.00 69 100.00 100.00 2.77e-40 REF NP_013092 "copper metallochaperone COX17 [Saccharomyces cerevisiae S288c]" 100.00 69 100.00 100.00 2.77e-40 SP Q12287 "RecName: Full=Cytochrome c oxidase copper chaperone" 100.00 69 100.00 100.00 2.77e-40 TPG DAA09309 "TPA: copper metallochaperone COX17 [Saccharomyces cerevisiae S288c]" 100.00 69 100.00 100.00 2.77e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Cytochrom_C_oxidase_chaperone 'baker's yeast' 4932 Eukaryota Metazoa Saccharomyces cerevisiae COX17 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 $Cytochrom_C_oxidase_chaperone 'recombinant technology' . Escherichia coli 'BL21(DE3) GOLD' pET-3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Cox17y _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cytochrom_C_oxidase_chaperone 1.8 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Cryo TXO' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Cryo TXI' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Cryo TCI' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'Cryo TCI' save_ ############################# # NMR applied experiments # ############################# save_3D_(H)CBCACON-IPAP_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CBCACON-IPAP' _Sample_label $Cox17y save_ save_3D_(H)NCANCO-IPAP_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)NCANCO-IPAP' _Sample_label $Cox17y save_ save_3D_(H)CBCANCO-IPAP_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CBCANCO-IPAP' _Sample_label $Cox17y save_ save_3D_COCON-IPAP_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D COCON-IPAP' _Sample_label $Cox17y save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Cox17y save_ save_3D_HNCANNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCANNH' _Sample_label $Cox17y save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Cox17y save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $Cox17y save_ save_3D_CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $Cox17y save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Cox17y save_ save_2D_CACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CACO' _Sample_label $Cox17y save_ save_2D_CON_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $Cox17y save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . 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 dioxane C 13 'methylene carbons' ppm 69.3 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 external direct . . . 1.0 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 $TOPSPIN stop_ loop_ _Experiment_label '3D (H)CBCACON-IPAP' '3D (H)NCANCO-IPAP' '3D (H)CBCANCO-IPAP' '3D COCON-IPAP' '3D HNCO' '3D HNCANNH' '3D CBCA(CO)NH' '3D CBCANH' '2D 1H-15N HSQC' '2D CACO' '2D CON' stop_ loop_ _Sample_label $Cox17y stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cox17 _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 1 MET C C 174.302 0.05 1 2 1 1 MET CA C 55.551 0.1 1 3 1 1 MET CB C 33.704 0.1 1 4 2 2 THR H H 9.000 0.05 1 5 2 2 THR C C 174.531 0.05 1 6 2 2 THR CA C 62.049 0.1 1 7 2 2 THR CB C 70.181 0.1 1 8 2 2 THR N N 117.735 0.1 1 9 3 3 GLU H H 8.691 0.05 1 10 3 3 GLU C C 177.031 0.05 1 11 3 3 GLU CA C 57.152 0.1 1 12 3 3 GLU CB C 30.172 0.1 1 13 3 3 GLU N N 123.775 0.1 1 14 4 4 THR H H 8.082 0.05 1 15 4 4 THR C C 174.577 0.05 1 16 4 4 THR CA C 62.449 0.1 1 17 4 4 THR CB C 69.623 0.1 1 18 4 4 THR N N 114.339 0.1 1 19 5 5 ASP H H 8.150 0.05 1 20 5 5 ASP C C 176.420 0.05 1 21 5 5 ASP CA C 54.692 0.1 1 22 5 5 ASP CB C 41.109 0.1 1 23 5 5 ASP N N 122.674 0.1 1 24 6 6 LYS H H 8.065 0.05 1 25 6 6 LYS C C 176.851 0.05 1 26 6 6 LYS CA C 56.571 0.1 1 27 6 6 LYS CB C 32.820 0.1 1 28 6 6 LYS N N 121.718 0.1 1 29 7 7 LYS H H 8.223 0.05 1 30 7 7 LYS C C 176.937 0.05 1 31 7 7 LYS CA C 56.618 0.1 1 32 7 7 LYS CB C 32.770 0.1 1 33 7 7 LYS N N 122.652 0.1 1 34 8 8 GLN H H 8.310 0.05 1 35 8 8 GLN C C 176.346 0.05 1 36 8 8 GLN CA C 56.564 0.1 1 37 8 8 GLN CB C 29.300 0.1 1 38 8 8 GLN N N 121.364 0.1 1 39 9 9 GLU H H 8.348 0.05 1 40 9 9 GLU C C 176.722 0.05 1 41 9 9 GLU CA C 56.938 0.1 1 42 9 9 GLU CB C 30.194 0.1 1 43 9 9 GLU N N 122.116 0.1 1 44 10 10 GLN H H 8.268 0.05 1 45 10 10 GLN C C 176.121 0.05 1 46 10 10 GLN CA C 56.010 0.1 1 47 10 10 GLN CB C 29.510 0.1 1 48 10 10 GLN N N 120.566 0.1 1 49 11 11 GLU H H 8.320 0.05 1 50 11 11 GLU C C 176.163 0.05 1 51 11 11 GLU CA C 56.780 0.1 1 52 11 11 GLU CB C 30.323 0.1 1 53 11 11 GLU N N 121.977 0.1 1 54 12 12 ASN H H 8.337 0.05 1 55 12 12 ASN C C 175.040 0.05 1 56 12 12 ASN CA C 53.192 0.1 1 57 12 12 ASN CB C 38.975 0.1 1 58 12 12 ASN N N 119.733 0.1 1 59 13 13 HIS H H 8.323 0.05 1 60 13 13 HIS C C 174.634 0.05 1 61 13 13 HIS CA C 55.752 0.1 1 62 13 13 HIS CB C 29.753 0.1 1 63 13 13 HIS N N 120.398 0.1 1 64 14 14 ALA H H 8.212 0.05 1 65 14 14 ALA C C 177.811 0.05 1 66 14 14 ALA CA C 52.719 0.1 1 67 14 14 ALA CB C 19.440 0.1 1 68 14 14 ALA N N 125.295 0.1 1 69 15 15 GLU H H 8.422 0.05 1 70 15 15 GLU C C 176.603 0.05 1 71 15 15 GLU CA C 56.733 0.1 1 72 15 15 GLU CB C 30.029 0.1 1 73 15 15 GLU N N 120.334 0.1 1 74 16 16 CYS H H 8.270 0.05 1 75 16 16 CYS C C 174.670 0.05 1 76 16 16 CYS CA C 58.532 0.1 1 77 16 16 CYS CB C 28.200 0.1 1 78 16 16 CYS N N 119.801 0.1 1 79 17 17 GLU H H 8.420 0.05 1 80 17 17 GLU C C 176.080 0.05 1 81 17 17 GLU CA C 56.872 0.1 1 82 17 17 GLU CB C 30.440 0.1 1 83 17 17 GLU N N 123.561 0.1 1 84 18 18 ASP H H 8.294 0.05 1 85 18 18 ASP C C 175.732 0.05 1 86 18 18 ASP CA C 54.343 0.1 1 87 18 18 ASP CB C 41.150 0.1 1 88 18 18 ASP N N 121.716 0.1 1 89 19 19 LYS H H 7.964 0.05 1 90 19 19 LYS C C 174.250 0.05 1 91 19 19 LYS CA C 54.060 0.1 1 92 19 19 LYS CB C 32.700 0.1 1 93 19 19 LYS N N 122.464 0.1 1 94 20 20 PRO C C 176.810 0.05 1 95 20 20 PRO CA C 63.110 0.1 1 96 20 20 PRO CB C 32.133 0.1 1 97 20 20 PRO N N 136.781 0.1 1 98 21 21 LYS H H 8.410 0.05 1 99 21 21 LYS C C 174.900 0.05 1 100 21 21 LYS CA C 54.330 0.1 1 101 21 21 LYS CB C 32.453 0.1 1 102 21 21 LYS N N 123.360 0.1 1 103 22 22 PRO C C 176.851 0.05 1 104 22 22 PRO CA C 63.164 0.1 1 105 22 22 PRO CB C 32.160 0.1 1 106 22 22 PRO N N 136.890 0.1 1 107 23 23 CYS H H 8.410 0.05 1 108 23 23 CYS C C 174.610 0.05 1 109 23 23 CYS CA C 58.510 0.1 1 110 23 23 CYS CB C 28.030 0.1 1 111 23 23 CYS N N 119.712 0.1 1 112 24 24 CYS H H 8.390 0.05 1 113 24 24 CYS C C 174.403 0.05 1 114 24 24 CYS CA C 58.560 0.1 1 115 24 24 CYS CB C 28.210 0.1 1 116 24 24 CYS N N 122.280 0.1 1 117 25 25 VAL H H 8.190 0.05 1 118 25 25 VAL C C 175.880 0.05 1 119 25 25 VAL CA C 62.403 0.1 1 120 25 25 VAL CB C 32.820 0.1 1 121 25 25 VAL N N 122.774 0.1 1 122 26 26 CYS H H 8.374 0.05 1 123 26 26 CYS C C 174.082 0.05 1 124 26 26 CYS CA C 58.340 0.1 1 125 26 26 CYS CB C 28.203 0.1 1 126 26 26 CYS N N 123.820 0.1 1 127 27 27 LYS H H 8.390 0.05 1 128 27 27 LYS C C 174.340 0.05 1 129 27 27 LYS CA C 54.370 0.1 1 130 27 27 LYS CB C 32.680 0.1 1 131 27 27 LYS N N 125.524 0.1 1 132 28 28 PRO C C 177.110 0.05 1 133 28 28 PRO CA C 63.160 0.1 1 134 28 28 PRO CB C 32.011 0.1 1 135 28 28 PRO N N 137.260 0.1 1 136 29 29 GLU H H 8.472 0.05 1 137 29 29 GLU C C 176.570 0.05 1 138 29 29 GLU CA C 56.870 0.1 1 139 29 29 GLU CB C 30.222 0.1 1 140 29 29 GLU N N 121.180 0.1 1 141 30 30 LYS H H 8.190 0.05 1 142 30 30 LYS C C 176.234 0.05 1 143 30 30 LYS CA C 56.320 0.1 1 144 30 30 LYS CB C 33.360 0.1 1 145 30 30 LYS N N 121.224 0.1 1 146 31 31 GLU H H 8.364 0.05 1 147 31 31 GLU C C 176.530 0.05 1 148 31 31 GLU CA C 56.513 0.1 1 149 31 31 GLU CB C 30.400 0.1 1 150 31 31 GLU N N 122.511 0.1 1 151 32 32 GLU H H 8.392 0.05 1 152 32 32 GLU C C 176.542 0.05 1 153 32 32 GLU CA C 56.561 0.1 1 154 32 32 GLU CB C 30.333 0.1 1 155 32 32 GLU N N 122.980 0.1 1 156 33 33 ARG H H 8.300 0.05 1 157 33 33 ARG C C 176.120 0.05 1 158 33 33 ARG CA C 56.290 0.1 1 159 33 33 ARG CB C 31.162 0.1 1 160 33 33 ARG N N 121.800 0.1 1 161 34 34 ASP H H 8.350 0.05 1 162 34 34 ASP C C 176.690 0.05 1 163 34 34 ASP CA C 54.700 0.1 1 164 34 34 ASP CB C 41.211 0.1 1 165 34 34 ASP N N 121.340 0.1 1 166 35 35 THR H H 8.022 0.05 1 167 35 35 THR C C 174.670 0.05 1 168 35 35 THR CA C 62.251 0.1 1 169 35 35 THR CB C 69.703 0.1 1 170 35 35 THR N N 114.244 0.1 1 171 36 36 CYS H H 8.270 0.05 1 172 36 36 CYS C C 174.640 0.05 1 173 36 36 CYS CA C 58.949 0.1 1 174 36 36 CYS CB C 27.873 0.1 1 175 36 36 CYS N N 121.682 0.1 1 176 37 37 ILE H H 8.043 0.05 1 177 37 37 ILE C C 175.880 0.05 1 178 37 37 ILE CA C 61.470 0.1 1 179 37 37 ILE CB C 38.530 0.1 1 180 37 37 ILE N N 123.115 0.1 1 181 38 38 LEU H H 8.031 0.05 1 182 38 38 LEU C C 176.860 0.05 1 183 38 38 LEU CA C 54.988 0.1 1 184 38 38 LEU CB C 42.634 0.1 1 185 38 38 LEU N N 125.330 0.1 1 186 39 39 PHE H H 8.094 0.05 1 187 39 39 PHE C C 175.440 0.05 1 188 39 39 PHE CA C 57.650 0.1 1 189 39 39 PHE CB C 39.570 0.1 1 190 39 39 PHE N N 120.540 0.1 1 191 40 40 ASN H H 8.270 0.05 1 192 40 40 ASN C C 175.680 0.05 1 193 40 40 ASN CA C 53.170 0.1 1 194 40 40 ASN CB C 38.960 0.1 1 195 40 40 ASN N N 120.994 0.1 1 196 41 41 GLY H H 7.924 0.05 1 197 41 41 GLY C C 174.383 0.05 1 198 41 41 GLY CA C 45.710 0.1 1 199 41 41 GLY N N 108.890 0.1 1 200 42 42 GLN H H 8.122 0.05 1 201 42 42 GLN C C 176.030 0.05 1 202 42 42 GLN CA C 56.210 0.1 1 203 42 42 GLN CB C 29.531 0.1 1 204 42 42 GLN N N 119.493 0.1 1 205 43 43 ASP H H 8.320 0.05 1 206 43 43 ASP C C 176.841 0.05 1 207 43 43 ASP CA C 54.970 0.1 1 208 43 43 ASP CB C 41.211 0.1 1 209 43 43 ASP N N 121.080 0.1 1 210 44 44 SER H H 8.220 0.05 1 211 44 44 SER C C 175.623 0.05 1 212 44 44 SER CA C 60.074 0.1 1 213 44 44 SER CB C 63.530 0.1 1 214 44 44 SER N N 117.070 0.1 1 215 45 45 GLU H H 8.344 0.05 1 216 45 45 GLU C C 177.860 0.05 1 217 45 45 GLU CA C 58.000 0.1 1 218 45 45 GLU CB C 29.570 0.1 1 219 45 45 GLU N N 122.240 0.1 1 220 46 46 LYS H H 7.990 0.05 1 221 46 46 LYS C C 177.790 0.05 1 222 46 46 LYS CA C 57.330 0.1 1 223 46 46 LYS CB C 32.520 0.1 1 224 46 46 LYS N N 120.440 0.1 1 225 47 47 CYS H H 8.020 0.05 1 226 47 47 CYS C C 175.482 0.05 1 227 47 47 CYS CA C 60.280 0.1 1 228 47 47 CYS CB C 27.570 0.1 1 229 47 47 CYS N N 118.754 0.1 1 230 48 48 LYS H H 8.100 0.05 1 231 48 48 LYS C C 177.540 0.05 1 232 48 48 LYS CA C 58.550 0.1 1 233 48 48 LYS CB C 32.630 0.1 1 234 48 48 LYS N N 122.153 0.1 1 235 49 49 GLU H H 8.160 0.05 1 236 49 49 GLU C C 177.410 0.05 1 237 49 49 GLU CA C 58.200 0.1 1 238 49 49 GLU CB C 29.863 0.1 1 239 49 49 GLU N N 119.683 0.1 1 240 50 50 PHE H H 7.950 0.05 1 241 50 50 PHE C C 176.540 0.05 1 242 50 50 PHE CA C 59.430 0.1 1 243 50 50 PHE CB C 39.390 0.1 1 244 50 50 PHE N N 120.451 0.1 1 245 51 51 ILE H H 7.910 0.05 1 246 51 51 ILE CA C 62.820 0.1 1 247 51 51 ILE CB C 38.180 0.1 1 248 51 51 ILE N N 120.730 0.1 1 249 52 52 GLU H H 8.400 0.05 1 250 52 52 GLU C C 177.970 0.05 1 251 52 52 GLU CA C 58.270 0.1 1 252 52 52 GLU CB C 29.684 0.1 1 253 53 53 LYS H H 7.900 0.05 1 254 53 53 LYS C C 177.680 0.05 1 255 53 53 LYS CA C 57.870 0.1 1 256 53 53 LYS CB C 32.620 0.1 1 257 53 53 LYS N N 120.180 0.1 1 258 54 54 TYR H H 7.980 0.05 1 259 54 54 TYR C C 176.540 0.05 1 260 54 54 TYR CA C 59.050 0.1 1 261 54 54 TYR CB C 38.190 0.1 1 262 54 54 TYR N N 119.643 0.1 1 263 55 55 LYS H H 7.870 0.05 1 264 55 55 LYS C C 177.663 0.05 1 265 55 55 LYS CA C 58.000 0.1 1 266 55 55 LYS CB C 32.850 0.1 1 267 55 55 LYS N N 121.133 0.1 1 268 56 56 GLU H H 8.151 0.05 1 269 56 56 GLU C C 177.627 0.05 1 270 56 56 GLU CA C 57.900 0.1 1 271 56 56 GLU CB C 29.780 0.1 1 272 56 56 GLU N N 119.884 0.1 1 273 57 57 CYS H H 8.071 0.05 1 274 57 57 CYS C C 175.550 0.05 1 275 57 57 CYS CA C 59.120 0.1 1 276 57 57 CYS CB C 27.390 0.1 1 277 57 57 CYS N N 118.964 0.1 1 278 58 58 MET H H 8.104 0.05 1 279 58 58 MET CA C 53.740 0.1 1 280 58 58 MET CB C 33.720 0.1 1 281 58 58 MET N N 120.710 0.1 1 282 59 59 LYS H H 8.000 0.05 1 283 59 59 LYS C C 177.657 0.05 1 284 59 59 LYS CA C 57.642 0.1 1 285 59 59 LYS CB C 32.730 0.1 1 286 59 59 LYS N N 121.600 0.1 1 287 60 60 GLY H H 8.180 0.05 1 288 60 60 GLY C C 174.123 0.05 1 289 60 60 GLY CA C 45.412 0.1 1 290 60 60 GLY N N 109.150 0.1 1 291 61 61 TYR H H 7.883 0.05 1 292 61 61 TYR C C 176.180 0.05 1 293 61 61 TYR CA C 58.430 0.1 1 294 61 61 TYR CB C 38.800 0.1 1 295 61 61 TYR N N 119.694 0.1 1 296 62 62 GLY H H 8.170 0.05 1 297 62 62 GLY C C 173.840 0.05 1 298 62 62 GLY CA C 45.344 0.1 1 299 62 62 GLY N N 109.830 0.1 1 300 63 63 PHE H H 7.794 0.05 1 301 63 63 PHE C C 175.380 0.05 1 302 63 63 PHE CA C 57.473 0.1 1 303 63 63 PHE CB C 39.800 0.1 1 304 63 63 PHE N N 119.391 0.1 1 305 64 64 GLU H H 8.311 0.05 1 306 64 64 GLU C C 175.810 0.05 1 307 64 64 GLU CA C 56.234 0.1 1 308 64 64 GLU CB C 30.664 0.1 1 309 64 64 GLU N N 122.380 0.1 1 310 65 65 VAL H H 8.141 0.05 1 311 65 65 VAL C C 174.511 0.05 1 312 65 65 VAL CA C 59.880 0.1 1 313 65 65 VAL CB C 32.621 0.1 1 314 65 65 VAL N N 123.190 0.1 1 315 66 66 PRO C C 176.890 0.05 1 316 66 66 PRO CA C 63.262 0.1 1 317 66 66 PRO CB C 32.082 0.1 1 318 66 66 PRO N N 139.734 0.1 1 319 67 67 SER H H 8.300 0.05 1 320 67 67 SER C C 174.250 0.05 1 321 67 67 SER CA C 58.281 0.1 1 322 67 67 SER CB C 64.080 0.1 1 323 67 67 SER N N 116.401 0.1 1 324 68 68 ALA H H 8.290 0.05 1 325 68 68 ALA C C 176.550 0.05 1 326 68 68 ALA CA C 52.544 0.1 1 327 68 68 ALA CB C 19.550 0.1 1 328 68 68 ALA N N 126.710 0.1 1 329 69 69 ASN H H 7.892 0.05 1 330 69 69 ASN CA C 54.800 0.1 1 331 69 69 ASN CB C 40.513 0.1 1 332 69 69 ASN N N 123.340 0.1 1 stop_ save_