data_17000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of E1-69 of Yeast V-ATPase ; _BMRB_accession_number 17000 _BMRB_flat_file_name bmr17000.str _Entry_type original _Submission_date 2010-06-14 _Accession_date 2010-06-14 _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 Sankaranarayanan Rishikesan . . 2 Gruber Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "13C chemical shifts" 202 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-27 update BMRB 'update entry citation' 2011-03-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of subunit E (fragment E(1-69)) of the Saccharomyces cerevisiae V (1)V (O) ATPase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21399923 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rishikesan Sankaranarayanan . . 2 Thaker Youg R. . 3 Gruber Gerhard . . stop_ _Journal_abbreviation 'J. Bioenerg. Biomembr.' _Journal_name_full 'Journal of bioenergetics and biomembranes' _Journal_volume 43 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 193 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E1-69 of Yeast V-ATPase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E1-69 $E1-69 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_E1-69 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7908.008 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MASAITALTPNQVNDELNKM QAFIRKEAEEKAKEIQLKAD QEYEIEKTNIVRNETNNIDG NFKSKLKKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ALA 5 ILE 6 THR 7 ALA 8 LEU 9 THR 10 PRO 11 ASN 12 GLN 13 VAL 14 ASN 15 ASP 16 GLU 17 LEU 18 ASN 19 LYS 20 MET 21 GLN 22 ALA 23 PHE 24 ILE 25 ARG 26 LYS 27 GLU 28 ALA 29 GLU 30 GLU 31 LYS 32 ALA 33 LYS 34 GLU 35 ILE 36 GLN 37 LEU 38 LYS 39 ALA 40 ASP 41 GLN 42 GLU 43 TYR 44 GLU 45 ILE 46 GLU 47 LYS 48 THR 49 ASN 50 ILE 51 VAL 52 ARG 53 ASN 54 GLU 55 THR 56 ASN 57 ASN 58 ILE 59 ASP 60 GLY 61 ASN 62 PHE 63 LYS 64 SER 65 LYS 66 LEU 67 LYS 68 LYS 69 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KZ9 "Structure Of E1-69 Of Yeast V-Atpase" 100.00 69 100.00 100.00 2.89e-39 PDB 3J9T "Yeast V-atpase State 1" 100.00 233 98.55 100.00 1.74e-37 PDB 3J9U "Yeast V-atpase State 2" 100.00 233 98.55 100.00 1.74e-37 PDB 3J9V "Yeast V-atpase State 3" 100.00 233 98.55 100.00 1.74e-37 PDB 4DL0 "Crystal Structure Of The Heterotrimeric Egchead Peripheral Stalk Complex Of The Yeast Vacuolar Atpase" 100.00 233 98.55 100.00 1.74e-37 PDB 4EFA "Crystal Structure Of The Heterotrimeric Egchead Peripheral Stalk Complex Of The Yeast Vacuolar Atpase - Second Conformation" 100.00 233 98.55 100.00 1.74e-37 DBJ GAA26638 "K7_Vma4p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 233 98.55 100.00 1.74e-37 EMBL CAA89978 "VMA4 [Saccharomyces cerevisiae]" 100.00 233 98.55 100.00 1.74e-37 EMBL CAA99654 "VMA4 [Saccharomyces cerevisiae]" 100.00 233 98.55 100.00 1.74e-37 EMBL CAY86613 "Vma4p [Saccharomyces cerevisiae EC1118]" 100.00 233 98.55 100.00 1.74e-37 GB AAA35209 "vacuolar membrane ATPase [Saccharomyces cerevisiae]" 100.00 233 98.55 100.00 1.97e-37 GB AHY77605 "Vma4p [Saccharomyces cerevisiae YJM993]" 100.00 233 98.55 100.00 1.74e-37 GB AJP41835 "Vma4p [Saccharomyces cerevisiae YJM1078]" 100.00 233 98.55 100.00 1.74e-37 GB AJT71258 "Vma4p [Saccharomyces cerevisiae YJM189]" 100.00 233 98.55 100.00 1.74e-37 GB AJT71746 "Vma4p [Saccharomyces cerevisiae YJM193]" 100.00 233 98.55 100.00 1.74e-37 REF NP_014977 "H(+)-transporting V1 sector ATPase subunit E [Saccharomyces cerevisiae S288c]" 100.00 233 98.55 100.00 1.74e-37 SP P22203 "RecName: Full=V-type proton ATPase subunit E; Short=V-ATPase subunit E; AltName: Full=V-ATPase 27 kDa subunit; AltName: Full=Va" 100.00 233 98.55 100.00 1.74e-37 TPG DAA11094 "TPA: H(+)-transporting V1 sector ATPase subunit E [Saccharomyces cerevisiae S288c]" 100.00 233 98.55 100.00 1.74e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E1-69 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $E1-69 'recombinant technology' . Escherichia coli . pET9d 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 $E1-69 2 mM '[U-100% 13C; U-100% 15N]' Na2PO4 25 mM 'natural abundance' NaCl 200 mM 'natural abundance' EDTA 5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 mM Na2PO4, 200 mM NaCl, pH 7.0, 5 mM EDTA' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E1-69 _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 H H 8.522 0.02 1 2 1 1 MET HA H 4.145 0.40 1 3 1 1 MET HB2 H 1.737 0.02 1 4 1 1 MET HB3 H 1.737 0.02 1 5 1 1 MET HG2 H 2.369 0.02 1 6 1 1 MET HG3 H 2.369 0.02 1 7 1 1 MET C C 173.58 0.40 1 8 1 1 MET CA C 55.27 0.40 1 9 1 1 MET CB C 32.63 0.40 1 10 1 1 MET N N 120.823 0.40 1 11 2 2 ALA H H 8.249 0.02 1 12 2 2 ALA HA H 4.17 0.40 1 13 2 2 ALA HB H 1.152 0.02 1 14 2 2 ALA C C 175.18 0.40 1 15 2 2 ALA CA C 52.58 0.40 1 16 2 2 ALA CB C 19.14 0.40 1 17 2 2 ALA N N 125.543 0.40 1 18 3 3 SER H H 8.141 0.02 1 19 3 3 SER HA H 4.06 0.40 1 20 3 3 SER HB2 H 3.633 0.02 1 21 3 3 SER HB3 H 3.633 0.02 1 22 3 3 SER C C 171.78 0.40 1 23 3 3 SER CA C 58.12 0.40 1 24 3 3 SER CB C 63.58 0.40 1 25 3 3 SER N N 114.906 0.40 1 26 4 4 ALA H H 8.174 0.02 1 27 4 4 ALA HA H 4.121 0.40 1 28 4 4 ALA HB H 1.139 0.02 1 29 4 4 ALA C C 175.18 0.02 1 30 4 4 ALA CA C 52.48 0.40 1 31 4 4 ALA CB C 19.17 0.40 1 32 4 4 ALA N N 125.78 0.40 1 33 5 5 ILE H H 7.98 0.02 1 34 5 5 ILE HA H 4.016 0.40 1 35 5 5 ILE HB H 1.602 0.02 1 36 5 5 ILE HG2 H 1.001 0.02 1 37 5 5 ILE HD1 H 0.661 0.02 1 38 5 5 ILE HG12 H 1.212 0.02 1 39 5 5 ILE HG13 H 1.212 0.02 1 40 5 5 ILE C C 174.08 0.40 1 41 5 5 ILE CA C 61.16 0.40 1 42 5 5 ILE CB C 38.81 0.40 1 43 5 5 ILE N N 119.781 0.40 1 44 6 6 THR H H 8.015 0.02 1 45 6 6 THR HA H 4.466 0.40 1 46 6 6 THR HB H 3.953 0.02 1 47 6 6 THR HG1 H 5.076 0.02 1 48 6 6 THR HG2 H 1.127 0.02 1 49 6 6 THR C C 171.48 0.40 1 50 6 6 THR CA C 61.48 0.40 1 51 6 6 THR CB C 69.49 0.40 1 52 6 6 THR N N 118.592 0.40 1 53 7 7 ALA H H 8.121 0.02 1 54 7 7 ALA HA H 4.045 0.40 1 55 7 7 ALA HB H 1.128 0.02 1 56 7 7 ALA C C 174.78 0.40 1 57 7 7 ALA CA C 52.35 0.40 1 58 7 7 ALA CB C 19.21 0.40 1 59 7 7 ALA N N 126.506 0.40 1 60 8 8 LEU H H 8.045 0.02 1 61 8 8 LEU HA H 4.078 0.40 1 62 8 8 LEU HB2 H 1.633 0.02 1 63 8 8 LEU HB3 H 1.529 0.02 1 64 8 8 LEU HD1 H 0.644 0.02 1 65 8 8 LEU HD2 H 0.618 0.02 1 66 8 8 LEU HG H 1.361 0.02 1 67 8 8 LEU C C 174.88 0.40 1 68 8 8 LEU CA C 54.87 0.40 1 69 8 8 LEU CB C 42.59 0.40 1 70 8 8 LEU N N 121.293 0.40 1 71 9 9 THR H H 8.147 0.02 1 72 9 9 THR HB H 4.181 0.02 1 73 9 9 THR HG2 H 1.361 0.02 1 74 9 9 THR C C 170.58 0.40 1 75 9 9 THR CA C 59.40 0.40 1 76 9 9 THR CB C 68.95 0.40 1 77 9 9 THR N N 116.416 0.40 1 78 11 11 ASN H H 8.344 0.02 1 79 11 11 ASN HA H 4.667 0.40 1 80 11 11 ASN HB2 H 2.534 0.02 1 81 11 11 ASN HB3 H 2.534 0.02 1 82 11 11 ASN C C 173.08 0.40 1 83 11 11 ASN CA C 54.05 0.40 1 84 11 11 ASN CB C 38.30 0.40 1 85 11 11 ASN N N 117.203 0.40 1 86 12 12 GLN H H 8.016 0.02 1 87 12 12 GLN HA H 4.268 0.40 1 88 12 12 GLN HB2 H 2.128 0.02 1 89 12 12 GLN HB3 H 2.128 0.02 1 90 12 12 GLN HG2 H 2.307 0.02 1 91 12 12 GLN HG3 H 2.314 0.02 1 92 12 12 GLN C C 174.38 0.40 1 93 12 12 GLN CA C 57.35 0.40 1 94 12 12 GLN CB C 29.17 0.40 1 95 12 12 GLN N N 120.508 0.40 1 96 13 13 VAL H H 8.074 0.02 1 97 13 13 VAL HA H 4.117 0.40 1 98 13 13 VAL HB H 1.83 0.02 1 99 13 13 VAL HG1 H 0.694 0.02 1 100 13 13 VAL HG2 H 0.694 0.02 1 101 13 13 VAL C C 173.58 0.40 1 102 13 13 VAL CA C 63.65 0.40 1 103 13 13 VAL CB C 32.39 0.40 1 104 13 13 VAL N N 121.093 0.40 1 105 14 14 ASN H H 8.191 0.02 1 106 14 14 ASN HA H 4.672 0.40 1 107 14 14 ASN HB2 H 2.579 0.02 1 108 14 14 ASN HB3 H 2.59 0.02 1 109 14 14 ASN C C 173.18 0.40 1 110 14 14 ASN CA C 54.20 0.40 1 111 14 14 ASN CB C 38.49 0.40 1 112 14 14 ASN N N 120.826 0.40 1 113 15 15 ASP H H 8.189 0.02 1 114 15 15 ASP HA H 4.665 0.40 1 115 15 15 ASP HB2 H 2.647 0.02 1 116 15 15 ASP HB3 H 2.429 0.02 1 117 15 15 ASP C C 172.48 0.40 1 118 15 15 ASP CA C 55.30 0.40 1 119 15 15 ASP CB C 40.68 0.40 1 120 15 15 ASP N N 121.359 0.40 1 121 16 16 GLU H H 8.124 0.02 1 122 16 16 GLU HA H 3.894 0.40 1 123 16 16 GLU HB2 H 1.725 0.02 1 124 16 16 GLU HB3 H 1.764 0.02 1 125 16 16 GLU HG2 H 2.101 0.02 1 126 16 16 GLU HG3 H 2.101 0.02 1 127 16 16 GLU C C 175.68 0.40 1 128 16 16 GLU CA C 57.90 0.40 1 129 16 16 GLU CB C 29.66 0.40 1 130 16 16 GLU N N 120.13 0.40 1 131 17 17 LEU H H 7.93 0.02 1 132 17 17 LEU HB2 H 1.629 0.02 1 133 17 17 LEU HB3 H 1.525 0.02 1 134 17 17 LEU HD1 H 0.654 0.02 1 135 17 17 LEU HD2 H 0.658 0.02 1 136 17 17 LEU HG H 1.364 0.02 1 137 17 17 LEU C C 176.18 0.40 1 138 17 17 LEU CA C 57.31 0.40 1 139 17 17 LEU CB C 41.63 0.40 1 140 17 17 LEU N N 121.058 0.40 1 141 18 18 ASN H H 8.074 0.02 1 142 18 18 ASN HB2 H 2.532 0.02 1 143 18 18 ASN HB3 H 2.547 0.02 1 144 18 18 ASN C C 174.68 0.40 1 145 18 18 ASN CA C 54.67 0.40 1 146 18 18 ASN CB C 38.13 0.40 1 147 18 18 ASN N N 117.981 0.40 1 148 19 19 LYS H H 7.958 0.02 1 149 19 19 LYS HA H 4.006 0.40 1 150 19 19 LYS HB2 H 1.697 0.02 1 151 19 19 LYS HB3 H 1.712 0.02 1 152 19 19 LYS HD2 H 1.600 0.02 1 153 19 19 LYS HD3 H 1.590 0.02 1 154 19 19 LYS HE2 H 2.615 0.02 1 155 19 19 LYS HE3 H 2.626 0.02 1 156 19 19 LYS HG2 H 1.357 0.02 1 157 19 19 LYS HG3 H 1.375 0.02 1 158 19 19 LYS C C 175.88 0.40 1 159 19 19 LYS CA C 58.33 0.40 1 160 19 19 LYS CB C 32.39 0.40 1 161 19 19 LYS N N 120.992 0.40 1 162 20 20 MET H H 8.006 0.02 1 163 20 20 MET HA H 4.225 0.02 1 164 20 20 MET HB2 H 1.917 0.02 1 165 20 20 MET HB3 H 1.923 0.02 1 166 20 20 MET HG2 H 2.443 0.02 1 167 20 20 MET HG3 H 2.44 0.02 1 168 20 20 MET C C 175.28 0.40 1 169 20 20 MET CA C 56.84 0.40 1 170 20 20 MET CB C 31.93 0.40 1 171 20 20 MET N N 119.604 0.40 1 172 21 21 GLN H H 8.131 0.20 1 173 21 21 GLN HA H 3.897 0.40 1 174 21 21 GLN HB2 H 1.914 0.20 1 175 21 21 GLN HB3 H 1.894 0.20 1 176 21 21 GLN HG2 H 2.195 0.20 1 177 21 21 GLN HG3 H 2.199 0.20 1 178 21 21 GLN C C 174.98 0.40 1 179 21 21 GLN CA C 57.12 0.40 1 180 21 21 GLN CB C 28.62 0.40 1 181 21 21 GLN N N 119.16 0.40 1 182 22 22 ALA H H 7.959 0.02 1 183 22 22 ALA HA H 3.923 0.40 1 184 22 22 ALA HB H 1.203 0.02 1 185 22 22 ALA C C 176.58 0.40 1 186 22 22 ALA CA C 54.38 0.40 1 187 22 22 ALA CB C 19.74 0.40 1 188 22 22 ALA N N 122.414 0.40 1 189 23 23 PHE H H 7.828 0.02 1 190 23 23 PHE HA H 4.171 0.40 1 191 23 23 PHE HB2 H 3.002 0.02 1 192 23 23 PHE HB3 H 3.002 0.02 1 193 23 23 PHE HD2 H 6.612 0.02 1 194 23 23 PHE HE2 H 6.987 0.02 1 195 23 23 PHE C C 174.28 0.40 1 196 23 23 PHE CA C 59.69 0.40 1 197 23 23 PHE CB C 38.96 0.40 1 198 23 23 PHE N N 119.658 0.40 1 199 24 24 ILE H H 7.919 0.02 1 200 24 24 ILE HA H 4.159 0.40 1 201 24 24 ILE HB H 1.597 0.02 1 202 24 24 ILE HD1 H 0.661 0.02 1 203 24 24 ILE HG12 H 1.21 0.02 1 204 24 24 ILE HG13 H 1.217 0.02 1 205 24 24 ILE HG2 H 0.995 0.02 1 206 24 24 ILE C C 175.38 0.40 1 207 24 24 ILE CA C 62.83 0.40 1 208 24 24 ILE CB C 38.25 0.40 1 209 24 24 ILE N N 121.374 0.40 1 210 25 25 ARG H H 7.99 0.02 1 211 25 25 ARG HA H 4.228 0.40 1 212 25 25 ARG HB2 H 1.622 0.02 1 213 25 25 ARG HB3 H 1.629 0.02 1 214 25 25 ARG HD2 H 2.799 0.02 1 215 25 25 ARG HD3 H 2.791 0.02 1 216 25 25 ARG HG2 H 1.396 0.02 1 217 25 25 ARG HG3 H 1.407 0.02 1 218 25 25 ARG C C 174.38 0.40 1 219 25 25 ARG CA C 57.08 0.40 1 220 25 25 ARG CB C 29.78 0.40 1 221 25 25 ARG N N 121.29 0.40 1 222 26 26 LYS H H 8.104 0.02 1 223 26 26 LYS HA H 4.002 0.40 1 224 26 26 LYS HB2 H 1.739 0.02 1 225 26 26 LYS HB3 H 1.744 0.02 1 226 26 26 LYS HD2 H 1.579 0.02 1 227 26 26 LYS HD3 H 1.590 0.02 1 228 26 26 LYS HG2 H 1.36 0.02 1 229 26 26 LYS HG3 H 1.367 0.02 1 230 26 26 LYS C C 170.90 0.40 1 231 26 26 LYS CA C 57.86 0.40 1 232 26 26 LYS CB C 32.29 0.40 1 233 26 26 LYS N N 120.627 0.40 1 234 27 27 GLU H H 8.431 0.02 1 235 27 27 GLU HA H 3.977 0.40 1 236 27 27 GLU HB2 H 1.743 0.02 1 237 27 27 GLU HB3 H 1.743 0.02 1 238 27 27 GLU C C 172.08 0.40 1 239 27 27 GLU CA C 55.91 0.40 1 240 27 27 GLU CB C 30.18 0.40 1 241 27 27 GLU N N 121.046 0.40 1 242 28 28 ALA H H 7.893 0.02 1 243 28 28 ALA HA H 3.928 0.40 1 244 28 28 ALA HB H 1.237 0.02 1 245 28 28 ALA C C 177.48 0.40 1 246 28 28 ALA CA C 54.11 0.40 1 247 28 28 ALA CB C 18.26 0.40 1 248 28 28 ALA N N 122.246 0.40 1 249 29 29 GLU H H 8.086 0.02 1 250 29 29 GLU HA H 3.920 0.40 1 251 29 29 GLU HB2 H 2.134 0.02 1 252 29 29 GLU HB3 H 2.138 0.02 1 253 29 29 GLU C C 175.38 0.40 1 254 29 29 GLU CA C 58.25 0.40 1 255 29 29 GLU CB C 29.63 0.40 1 256 29 29 GLU N N 120.002 0.40 1 257 30 30 GLU H H 8.019 0.02 1 258 30 30 GLU HA H 3.933 0.40 1 259 30 30 GLU HB2 H 1.880 0.02 1 260 30 30 GLU HB3 H 1.873 0.02 1 261 30 30 GLU HG2 H 2.099 0.02 1 262 30 30 GLU HG3 H 2.099 0.02 1 263 30 30 GLU C C 175.38 0.40 1 264 30 30 GLU CA C 58.24 0.40 1 265 30 30 GLU CB C 29.74 0.40 1 266 30 30 GLU N N 121.025 0.40 1 267 31 31 LYS H H 8.137 0.02 1 268 31 31 LYS HA H 3.881 0.40 1 269 31 31 LYS HB2 H 1.830 0.02 1 270 31 31 LYS HB3 H 1.826 0.02 1 271 31 31 LYS HD2 H 1.658 0.02 1 272 31 31 LYS HD3 H 1.669 0.02 1 273 31 31 LYS HG2 H 1.371 0.02 1 274 31 31 LYS HG3 H 1.375 0.02 1 275 31 31 LYS C C 175.98 0.40 1 276 31 31 LYS CA C 57.86 0.40 1 277 31 31 LYS CB C 32.29 0.40 1 278 31 31 LYS N N 120.512 0.40 1 279 32 32 ALA H H 7.81 0.02 1 280 32 32 ALA HA H 3.938 0.40 1 281 32 32 ALA HB H 1.213 0.02 1 282 32 32 ALA C C 176.88 0.40 1 283 32 32 ALA CA C 53.97 0.40 1 284 32 32 ALA CB C 18.18 0.40 1 285 32 32 ALA N N 121.94 0.40 1 286 33 33 LYS H H 7.771 0.02 1 287 33 33 LYS HA H 3.933 0.40 1 288 33 33 LYS HB2 H 1.679 0.02 1 289 33 33 LYS HB3 H 1.679 0.20 1 290 33 33 LYS HD2 H 1.410 0.02 1 291 33 33 LYS HD3 H 1.410 0.02 1 292 33 33 LYS HG2 H 1.188 0.02 1 293 33 33 LYS HG3 H 1.185 0.02 1 294 33 33 LYS C C 175.18 0.40 1 295 33 33 LYS CA C 57.77 0.40 1 296 33 33 LYS CB C 32.43 0.40 1 297 33 33 LYS N N 119.153 0.40 1 298 34 34 GLU H H 7.851 0.02 1 299 34 34 GLU HA H 3.943 0.40 1 300 34 34 GLU HB2 H 1.844 0.02 1 301 34 34 GLU HB3 H 1.859 0.02 1 302 34 34 GLU C C 175.18 0.40 1 303 34 34 GLU CA C 57.74 0.40 1 304 34 34 GLU CB C 29.63 0.40 1 305 34 34 GLU N N 120.547 0.40 1 306 35 35 ILE H H 7.963 0.02 1 307 35 35 ILE HA H 3.930 0.40 1 308 35 35 ILE HB H 1.614 0.02 1 309 35 35 ILE HG2 H 0.780 0.02 1 310 35 35 ILE HG12 H 1.318 0.02 1 311 35 35 ILE HG13 H 1.332 0.02 1 312 35 35 ILE C C 174.98 0.40 1 313 35 35 ILE CA C 63.21 0.40 1 314 35 35 ILE CB C 38.01 0.40 1 315 35 35 ILE N N 121.825 0.40 1 316 36 36 GLN H H 7.974 0.02 1 317 36 36 GLN HA H 3.964 0.40 1 318 36 36 GLN HB2 H 2.135 0.02 1 319 36 36 GLN HB3 H 2.131 0.02 1 320 36 36 GLN C C 173.88 0.40 1 321 36 36 GLN CA C 56.76 0.40 1 322 36 36 GLN CB C 28.82 0.40 1 323 36 36 GLN N N 122.717 0.40 1 324 37 37 LEU H H 8.099 0.02 1 325 37 37 LEU HA H 4.007 0.40 1 326 37 37 LEU HB2 H 1.814 0.02 1 327 37 37 LEU HB3 H 1.819 0.02 1 328 37 37 LEU HD1 H 0.646 0.02 1 329 37 37 LEU HD2 H 0.643 0.02 1 330 37 37 LEU HG H 1.424 0.02 1 331 37 37 LEU C C 175.78 0.40 1 332 37 37 LEU CA C 56.06 0.40 1 333 37 37 LEU CB C 41.98 0.40 1 334 37 37 LEU N N 122.094 0.40 1 335 38 38 LYS H H 7.873 0.02 1 336 38 38 LYS HA H 3.947 0.40 1 337 38 38 LYS HB2 H 1.597 0.02 1 338 38 38 LYS HB3 H 1.604 0.02 1 339 38 38 LYS HD2 H 1.447 0.02 1 340 38 38 LYS HD3 H 1.447 0.02 1 341 38 38 LYS HG2 H 1.356 0.02 1 342 38 38 LYS HG3 H 1.346 0.02 1 343 38 38 LYS C C 174.68 0.40 1 344 38 38 LYS CA C 57.33 0.40 1 345 38 38 LYS CB C 32.77 0.40 1 346 38 38 LYS N N 120.609 0.40 1 347 39 39 ALA H H 7.994 0.02 1 348 39 39 ALA HA H 3.988 0.40 1 349 39 39 ALA HB H 1.195 0.02 1 350 39 39 ALA C C 176.18 0.40 1 351 39 39 ALA CA C 53.20 0.40 1 352 39 39 ALA CB C 18.65 0.40 1 353 39 39 ALA N N 124.032 0.02 1 354 40 40 ASP H H 8.221 0.02 1 355 40 40 ASP HA H 4.672 0.40 1 356 40 40 ASP HB2 H 2.536 0.02 1 357 40 40 ASP HB3 H 2.487 0.02 1 358 40 40 ASP C C 174.58 0.40 1 359 40 40 ASP CA C 55.87 0.40 1 360 40 40 ASP CB C 39.10 0.40 1 361 40 40 ASP N N 119.08 0.40 1 362 41 41 GLN H H 7.978 0.02 1 363 41 41 GLN HA H 4.020 0.40 1 364 41 41 GLN HG2 H 2.469 0.02 1 365 41 41 GLN HG3 H 2.475 0.02 1 366 41 41 GLN C C 175.78 0.40 1 367 41 41 GLN CA C 56.40 0.40 1 368 41 41 GLN CB C 28.93 0.40 1 369 41 41 GLN N N 119.466 0.40 1 370 42 42 GLU H H 8.119 0.02 1 371 42 42 GLU HA H 3.927 0.40 1 372 42 42 GLU HB2 H 1.665 0.02 1 373 42 42 GLU HB3 H 1.712 0.02 1 374 42 42 GLU HG2 H 2.077 0.02 1 375 42 42 GLU HG3 H 2.095 0.02 1 376 42 42 GLU CA C 58.56 0.40 1 377 42 42 GLU CB C 29.62 0.40 1 378 42 42 GLU N N 120.2 0.40 1 379 43 43 TYR H H 7.925 0.02 1 380 43 43 TYR HA H 4.254 0.40 1 381 43 43 TYR HB2 H 2.874 0.02 1 382 43 43 TYR HB3 H 2.776 0.02 1 383 43 43 TYR HD1 H 6.884 0.02 1 384 43 43 TYR HD2 H 6.924 0.02 1 385 43 43 TYR HE1 H 6.621 0.02 1 386 43 43 TYR HE2 H 6.709 0.02 1 387 43 43 TYR C C 173.48 0.40 1 388 43 43 TYR CA C 58.31 0.40 1 389 43 43 TYR CB C 38.59 0.40 1 390 43 43 TYR N N 120.23 0.40 1 391 44 44 GLU H H 7.949 0.02 1 392 44 44 GLU HA H 4.149 0.40 1 393 44 44 GLU C C 176.58 0.40 1 394 44 44 GLU CA C 58.12 0.40 1 395 44 44 GLU CB C 29.68 0.40 1 396 44 44 GLU N N 122.198 0.40 1 397 45 45 ILE H H 7.869 0.02 1 398 45 45 ILE HA H 3.947 0.40 1 399 45 45 ILE HB H 1.610 0.02 1 400 45 45 ILE HG2 H 0.968 0.02 1 401 45 45 ILE HD1 H 0.680 0.02 1 402 45 45 ILE HG12 H 1.287 0.02 1 403 45 45 ILE HG13 H 1.307 0.02 1 404 45 45 ILE C C 174.28 0.40 1 405 45 45 ILE CA C 62.06 0.40 1 406 45 45 ILE CB C 38.50 0.40 1 407 45 45 ILE N N 121.45 0.40 1 408 46 46 GLU H H 8.191 0.02 1 409 46 46 GLU HA H 3.937 0.40 1 410 46 46 GLU HB2 H 2.029 0.02 1 411 46 46 GLU HB3 H 2.049 0.02 1 412 46 46 GLU C C 173.58 0.40 1 413 46 46 GLU CA C 56.95 0.40 1 414 46 46 GLU CB C 29.69 0.40 1 415 46 46 GLU N N 123.511 0.40 1 416 47 47 LYS H H 8.117 0.02 1 417 47 47 LYS HA H 3.963 0.40 1 418 47 47 LYS HB2 H 1.794 0.02 1 419 47 47 LYS HB3 H 1.762 0.02 1 420 47 47 LYS HD2 H 1.547 0.02 1 421 47 47 LYS HD3 H 1.554 0.02 1 422 47 47 LYS HG2 H 1.378 0.02 1 423 47 47 LYS HG3 H 1.350 0.02 1 424 47 47 LYS C C 174.58 0.40 1 425 47 47 LYS CA C 56.95 0.40 1 426 47 47 LYS CB C 32.72 0.40 1 427 47 47 LYS N N 121.627 0.40 1 428 48 48 THR H H 7.896 0.02 1 429 48 48 THR HA H 4.009 0.40 1 430 48 48 THR HB H 3.465 0.02 1 431 48 48 THR HG2 H 0.968 0.40 1 432 48 48 THR C C 171.78 0.40 1 433 48 48 THR CA C 62.28 0.40 1 434 48 48 THR CB C 69.37 0.40 1 435 48 48 THR N N 113.913 0.40 1 436 49 49 ASN H H 8.203 0.02 1 437 49 49 ASN HA H 4.389 0.40 1 438 49 49 ASN HB2 H 2.529 0.02 1 439 49 49 ASN HB3 H 2.525 0.02 1 440 49 49 ASN C C 172.48 0.40 1 441 49 49 ASN CA C 53.72 0.40 1 442 49 49 ASN CB C 38.49 0.40 1 443 49 49 ASN N N 120.971 0.40 1 444 50 50 ILE H H 7.826 0.02 1 445 50 50 ILE HA H 3.860 0.40 1 446 50 50 ILE HB H 1.563 0.02 1 447 50 50 ILE HG2 H 0.708 0.02 1 448 50 50 ILE HD1 H 0.618 0.02 1 449 50 50 ILE HG12 H 1.272 0.02 1 450 50 50 ILE HG13 H 1.299 0.02 1 451 50 50 ILE C C 173.68 0.40 1 452 50 50 ILE CA C 61.32 0.40 1 453 50 50 ILE CB C 38.48 0.40 1 454 50 50 ILE N N 121.158 0.40 1 455 51 51 VAL H H 8.072 0.02 1 456 51 51 VAL HA H 3.862 0.40 1 457 51 51 VAL HB H 1.757 0.02 1 458 51 51 VAL HG1 H 0.675 0.02 1 459 51 51 VAL HG2 H 0.683 0.02 1 460 51 51 VAL C C 173.68 0.40 1 461 51 51 VAL CA C 62.20 0.40 1 462 51 51 VAL CB C 32.36 0.40 1 463 51 51 VAL N N 124.98 0.40 1 464 52 52 ARG H H 8.304 0.02 1 465 52 52 ARG HA H 4.056 0.40 1 466 52 52 ARG HB2 H 1.496 0.02 1 467 52 52 ARG HB3 H 1.507 0.02 1 468 52 52 ARG HD2 H 2.877 0.02 1 469 52 52 ARG HD3 H 2.894 0.02 1 470 52 52 ARG HG2 H 1.344 0.02 1 471 52 52 ARG HG3 H 1.342 0.02 1 472 52 52 ARG C C 173.28 0.40 1 473 52 52 ARG CA C 55.94 0.40 1 474 52 52 ARG CB C 31.11 0.40 1 475 52 52 ARG N N 125.341 0.40 1 476 53 53 ASN H H 8.354 0.02 1 477 53 53 ASN HA H 4.442 0.40 1 478 53 53 ASN HB2 H 2.506 0.02 1 479 53 53 ASN HB3 H 2.561 0.02 1 480 53 53 ASN C C 172.68 0.40 1 481 53 53 ASN CA C 53.20 0.40 1 482 53 53 ASN CB C 38.81 0.40 1 483 53 53 ASN N N 120.282 0.40 1 484 54 54 GLU H H 8.393 0.02 1 485 54 54 GLU HA H 4.109 0.40 1 486 54 54 GLU HB2 H 1.969 0.02 1 487 54 54 GLU HB3 H 1.966 0.02 1 488 54 54 GLU HG2 H 2.543 0.02 1 489 54 54 GLU HG3 H 2.543 0.02 1 490 54 54 GLU C C 174.28 0.40 1 491 54 54 GLU CA C 56.98 0.40 1 492 54 54 GLU CB C 29.81 0.40 1 493 54 54 GLU N N 121.31 0.40 1 494 55 55 THR H H 8.062 0.02 1 495 55 55 THR HA H 4.677 0.40 1 496 55 55 THR HB H 4.078 0.02 1 497 55 55 THR HG2 H 0.938 0.02 1 498 55 55 THR C C 171.78 0.40 1 499 55 55 THR CA C 62.16 0.40 1 500 55 55 THR CB C 69.35 0.40 1 501 55 55 THR N N 114.163 0.40 1 502 56 56 ASN H H 8.243 0.02 1 503 56 56 ASN HA H 4.428 0.40 1 504 56 56 ASN HB2 H 2.536 0.02 1 505 56 56 ASN HB3 H 2.54 0.02 1 506 56 56 ASN C C 172.08 0.40 1 507 56 56 ASN CA C 53.13 0.40 1 508 56 56 ASN CB C 38.63 0.40 1 509 56 56 ASN N N 120.418 0.40 1 510 57 57 ASN H H 8.215 0.02 1 511 57 57 ASN HA H 4.439 0.40 1 512 57 57 ASN HB2 H 2.513 0.02 1 513 57 57 ASN HB3 H 2.515 0.02 1 514 57 57 ASN C C 172.78 0.40 1 515 57 57 ASN CA C 53.38 0.40 1 516 57 57 ASN CB C 39.26 0.40 1 517 57 57 ASN N N 119.165 0.40 1 518 58 58 ILE H H 7.995 0.02 1 519 58 58 ILE HA H 3.924 0.40 1 520 58 58 ILE HB H 1.616 0.02 1 521 58 58 ILE HD1 H 0.642 0.02 1 522 58 58 ILE HG12 H 1.264 0.02 1 523 58 58 ILE HG13 H 1.281 0.02 1 524 58 58 ILE HG2 H 0.908 0.02 1 525 58 58 ILE C C 173.58 0.40 1 526 58 58 ILE CA C 61.76 0.40 1 527 58 58 ILE CB C 38.51 0.40 1 528 58 58 ILE N N 120.789 0.40 1 529 59 59 ASP H H 8.205 0.02 1 530 59 59 ASP HA H 4.320 0.40 1 531 59 59 ASP HB2 H 2.452 0.02 1 532 59 59 ASP HB3 H 2.457 0.02 1 533 59 59 ASP C C 174.38 0.40 1 534 59 59 ASP CA C 54.22 0.40 1 535 59 59 ASP CB C 41.15 0.40 1 536 59 59 ASP N N 123.127 0.40 1 537 60 60 GLY H H 8.117 0.02 1 538 60 60 GLY HA2 H 3.655 0.40 1 539 60 60 GLY HA3 H 3.655 0.40 1 540 60 60 GLY C C 171.58 0.40 1 541 60 60 GLY CA C 45.59 0.40 1 542 60 60 GLY N N 109.156 0.40 1 543 61 61 ASN H H 8.12 0.02 1 544 61 61 ASN HA H 4.363 0.40 1 545 61 61 ASN HB2 H 2.466 0.02 1 546 61 61 ASN HB3 H 2.472 0.02 1 547 61 61 ASN C C 172.68 0.40 1 548 61 61 ASN CA C 53.07 0.40 1 549 61 61 ASN CB C 38.55 0.40 1 550 61 61 ASN N N 118.306 0.40 1 551 62 62 PHE H H 7.973 0.02 1 552 62 62 PHE HA H 4.427 0.40 1 553 62 62 PHE HB2 H 2.841 0.02 1 554 62 62 PHE HB3 H 2.837 0.02 1 555 62 62 PHE HD2 H 6.627 0.02 1 556 62 62 PHE C C 173.38 0.40 1 557 62 62 PHE CA C 58.47 0.40 1 558 62 62 PHE CB C 38.46 0.40 1 559 62 62 PHE N N 120.311 0.40 1 560 63 63 LYS H H 7.997 0.02 1 561 63 63 LYS HA H 3.970 0.40 1 562 63 63 LYS HB2 H 1.686 0.02 1 563 63 63 LYS HB3 H 1.690 0.02 1 564 63 63 LYS HD2 H 1.456 0.02 1 565 63 63 LYS HD3 H 1.456 0.02 1 566 63 63 LYS HG2 H 1.106 0.02 1 567 63 63 LYS HG3 H 1.109 0.02 1 568 63 63 LYS C C 173.98 0.40 1 569 63 63 LYS CA C 56.28 0.40 1 570 63 63 LYS CB C 32.75 0.40 1 571 63 63 LYS N N 122.324 0.40 1 572 64 64 SER H H 8.035 0.02 1 573 64 64 SER HA H 4.076 0.40 1 574 64 64 SER HB2 H 3.633 0.02 1 575 64 64 SER HB3 H 3.637 0.02 1 576 64 64 SER C C 172.18 0.40 1 577 64 64 SER CA C 58.60 0.40 1 578 64 64 SER CB C 63.45 0.40 1 579 64 64 SER N N 116.346 0.40 1 580 65 65 LYS H H 8.171 0.02 1 581 65 65 LYS HA H 4.068 0.40 1 582 65 65 LYS HD2 H 1.600 0.02 1 583 65 65 LYS HD3 H 1.597 0.02 1 584 65 65 LYS HG2 H 1.239 0.02 1 585 65 65 LYS HG3 H 1.235 0.02 1 586 65 65 LYS C C 173.88 0.40 1 587 65 65 LYS CA C 56.34 0.40 1 588 65 65 LYS CB C 32.78 0.40 1 589 65 65 LYS N N 123.074 0.40 1 590 66 66 LEU H H 7.934 0.02 1 591 66 66 LEU HA H 4.087 0.40 1 592 66 66 LEU HD1 H 0.660 0.02 1 593 66 66 LEU HD2 H 0.665 0.02 1 594 66 66 LEU HG H 1.274 0.40 1 595 66 66 LEU C C 174.58 0.40 1 596 66 66 LEU CA C 55.13 0.40 1 597 66 66 LEU CB C 42.31 0.40 1 598 66 66 LEU N N 122.486 0.40 1 599 67 67 LYS H H 8.108 0.02 1 600 67 67 LYS HA H 4.059 0.40 1 601 67 67 LYS HB2 H 1.797 0.02 1 602 67 67 LYS HB3 H 1.790 0.02 1 603 67 67 LYS HD2 H 1.447 0.02 1 604 67 67 LYS HD3 H 1.461 0.02 1 605 67 67 LYS HG2 H 1.131 0.02 1 606 67 67 LYS HG3 H 1.134 0.02 1 607 67 67 LYS C C 173.58 0.40 1 608 67 67 LYS CA C 55.68 0.40 1 609 67 67 LYS CB C 32.90 0.40 1 610 67 67 LYS N N 122.822 0.40 1 611 68 68 LYS H H 8.229 0.20 1 612 68 68 LYS HA H 4.029 0.40 1 613 68 68 LYS HE2 H 2.699 0.02 1 614 68 68 LYS HE3 H 2.697 0.02 1 615 68 68 LYS HG2 H 1.245 0.02 1 616 68 68 LYS HG3 H 1.253 0.02 1 617 68 68 LYS C C 172.58 0.40 1 618 68 68 LYS CA C 56.12 0.40 1 619 68 68 LYS CB C 32.93 0.40 1 620 68 68 LYS N N 124.155 0.40 1 621 69 69 ALA H H 7.885 0.02 1 622 69 69 ALA HA H 4.024 0.40 1 623 69 69 ALA HB H 1.109 0.02 1 624 69 69 ALA C C 179.98 0.40 1 625 69 69 ALA CA C 53.74 0.40 1 626 69 69 ALA CB C 20.04 0.40 1 627 69 69 ALA N N 131.354 0.40 1 stop_ save_