data_25921 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the 65-residue-long inactivating factor of glutanmine synthetase I from cyanobacterirum Synechocystis sp. PCC 6803 ; _BMRB_accession_number 25921 _BMRB_flat_file_name bmr25921.str _Entry_type original _Submission_date 2015-12-15 _Accession_date 2015-12-22 _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 Pantoja-Uceda David . . 2 Neira Jose L. . 3 Santoro Jorge . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 "13C chemical shifts" 226 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-06-13 original author 'original release' stop_ _Original_release_date 2016-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dissecting the Binding between Glutamine Synthetase and Its Two Natively Unfolded Protein Inhibitors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27232663 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Neira Jose L. . 3 Saelices Lorena . . 4 Robles-Rengel Rocio . . 5 Florencio Francsico J. . 6 Muro-Pastor 'M. Isabel' . . 7 Santoro Jorge . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 55 _Journal_issue 24 _Journal_ISSN 0006-2960 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3370 _Page_last 3382 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IF7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IF7 $IF7 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_IF7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IF7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MSTQQQARALMMRHHQFIKN RQQSMLSRAAAEIGVEAEKD FWTTVQGKPQSSFRTTYDRS NASLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 SER 23 3 THR 24 4 GLN 25 5 GLN 26 6 GLN 27 7 ALA 28 8 ARG 29 9 ALA 30 10 LEU 31 11 MET 32 12 MET 33 13 ARG 34 14 HIS 35 15 HIS 36 16 GLN 37 17 PHE 38 18 ILE 39 19 LYS 40 20 ASN 41 21 ARG 42 22 GLN 43 23 GLN 44 24 SER 45 25 MET 46 26 LEU 47 27 SER 48 28 ARG 49 29 ALA 50 30 ALA 51 31 ALA 52 32 GLU 53 33 ILE 54 34 GLY 55 35 VAL 56 36 GLU 57 37 ALA 58 38 GLU 59 39 LYS 60 40 ASP 61 41 PHE 62 42 TRP 63 43 THR 64 44 THR 65 45 VAL 66 46 GLN 67 47 GLY 68 48 LYS 69 49 PRO 70 50 GLN 71 51 SER 72 52 SER 73 53 PHE 74 54 ARG 75 55 THR 76 56 THR 77 57 TYR 78 58 ASP 79 59 ARG 80 60 SER 81 61 ASN 82 62 ALA 83 63 SER 84 64 LEU 85 65 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IF7 cyanobacteria 1148 Bacteria . Synechocystis 'sp. PPC 6803' 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 $IF7 'recombinant technology' . E.coli (BL21) . 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 $IF7 1.7 mM '[U-99% 13C; U-99% 15N]' 'ammonium acetate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 216 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA-intra_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA-intra' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB-intra_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB-intra' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_15N-13CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13CO' _Sample_label $sample_1 save_ save_3D_(H)N(COCA)NCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)N(COCA)NCO' _Sample_label $sample_1 save_ save_3D_(HN)CO(CA)NCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HN)CO(CA)NCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 4.5 . 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 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 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 '2D 1H-15N HSQC' '3D HNCO' '3D HN(CO)CA' '3D HNCA' '3D HNCA-intra' '3D CBCA(CO)NH' '3D HNCACB-intra' '3D HBHA(CO)NH' '2D 15N-13CO' '3D (H)N(COCA)NCO' '3D (HN)CO(CA)NCO' 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 IF7 _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 -17 3 SER HA H 4.532 0.3 1 2 -17 3 SER HB2 H 3.828 0.3 2 3 -17 3 SER HB3 H 3.828 0.3 2 4 -17 3 SER C C 174.439 0.4 1 5 -17 3 SER CA C 58.055 0.4 1 6 -17 3 SER CB C 63.914 0.4 1 7 -16 4 SER H H 8.460 0.02 1 8 -16 4 SER CA C 58.324 0.4 1 9 -16 4 SER CB C 63.601 0.4 1 10 -16 4 SER N N 117.669 0.25 1 11 -10 10 HIS HA H 4.673 0.3 1 12 -10 10 HIS HB2 H 3.170 0.3 2 13 -10 10 HIS HB3 H 3.170 0.3 2 14 -10 10 HIS C C 174.328 0.4 1 15 -10 10 HIS CA C 55.514 0.4 1 16 -10 10 HIS CB C 29.431 0.4 1 17 -9 11 SER H H 8.498 0.02 1 18 -9 11 SER HA H 4.485 0.3 1 19 -9 11 SER HB2 H 3.828 0.3 2 20 -9 11 SER HB3 H 3.828 0.3 2 21 -9 11 SER C C 174.324 0.4 1 22 -9 11 SER CA C 58.062 0.4 1 23 -9 11 SER CB C 63.921 0.4 1 24 -9 11 SER N N 118.283 0.25 1 25 -8 12 SER H H 8.532 0.02 1 26 -8 12 SER HA H 4.497 0.3 1 27 -8 12 SER HB2 H 3.886 0.3 2 28 -8 12 SER HB3 H 3.886 0.3 2 29 -8 12 SER C C 174.792 0.4 1 30 -8 12 SER CA C 58.650 0.4 1 31 -8 12 SER CB C 63.908 0.4 1 32 -8 12 SER N N 118.132 0.25 1 33 -7 13 GLY H H 8.399 0.02 1 34 -7 13 GLY HA2 H 4.423 0.3 2 35 -7 13 GLY HA3 H 4.423 0.3 2 36 -7 13 GLY C C 173.798 0.4 1 37 -7 13 GLY CA C 45.279 0.4 1 38 -7 13 GLY N N 110.436 0.25 1 39 -6 14 LEU H H 8.090 0.02 1 40 -6 14 LEU HA H 4.367 0.3 1 41 -6 14 LEU HB2 H 1.528 0.3 2 42 -6 14 LEU HB3 H 1.528 0.3 2 43 -6 14 LEU C C 177.188 0.4 1 44 -6 14 LEU CA C 55.258 0.4 1 45 -6 14 LEU CB C 42.458 0.4 1 46 -6 14 LEU N N 121.645 0.25 1 47 -5 15 VAL H H 8.173 0.02 1 48 -5 15 VAL C C 174.472 0.4 1 49 -5 15 VAL CA C 59.912 0.4 1 50 -5 15 VAL CB C 32.671 0.4 1 51 -5 15 VAL N N 123.216 0.25 1 52 -4 16 PRO HA H 4.368 0.3 1 53 -4 16 PRO HB2 H 2.262 0.3 1 54 -4 16 PRO HB3 H 1.844 0.3 1 55 -4 16 PRO C C 176.858 0.4 1 56 -4 16 PRO CA C 63.016 0.4 1 57 -4 16 PRO CB C 31.691 0.4 1 58 -3 17 ARG H H 8.468 0.02 1 59 -3 17 ARG HA H 4.279 0.3 1 60 -3 17 ARG HB2 H 1.795 0.3 2 61 -3 17 ARG HB3 H 1.795 0.3 2 62 -3 17 ARG C C 177.031 0.4 1 63 -3 17 ARG CA C 56.719 0.4 1 64 -3 17 ARG CB C 30.938 0.4 1 65 -3 17 ARG N N 121.848 0.25 1 66 -2 18 GLY H H 8.450 0.02 1 67 -2 18 GLY HA2 H 3.968 0.3 2 68 -2 18 GLY HA3 H 3.968 0.3 2 69 -2 18 GLY C C 174.107 0.4 1 70 -2 18 GLY CA C 45.173 0.4 1 71 -2 18 GLY N N 110.082 0.25 1 72 -1 19 SER H H 8.186 0.02 1 73 -1 19 SER HA H 4.453 0.3 1 74 -1 19 SER HB2 H 3.790 0.3 2 75 -1 19 SER HB3 H 3.790 0.3 2 76 -1 19 SER C C 174.515 0.4 1 77 -1 19 SER CA C 58.356 0.4 1 78 -1 19 SER CB C 63.928 0.4 1 79 -1 19 SER N N 115.115 0.25 1 80 0 20 HIS H H 8.608 0.02 1 81 0 20 HIS HA H 4.659 0.3 1 82 0 20 HIS HB2 H 3.203 0.3 2 83 0 20 HIS HB3 H 3.203 0.3 2 84 0 20 HIS C C 174.511 0.4 1 85 0 20 HIS CA C 55.739 0.4 1 86 0 20 HIS CB C 28.778 0.4 1 87 0 20 HIS N N 120.274 0.25 1 88 1 21 MET H H 8.381 0.02 1 89 1 21 MET HA H 4.485 0.3 1 90 1 21 MET HB2 H 1.997 0.3 2 91 1 21 MET HB3 H 1.997 0.3 2 92 1 21 MET C C 176.404 0.4 1 93 1 21 MET CA C 55.914 0.4 1 94 1 21 MET CB C 33.359 0.4 1 95 1 21 MET N N 121.424 0.25 1 96 2 22 SER H H 8.548 0.02 1 97 2 22 SER HA H 3.968 0.3 1 98 2 22 SER HB2 H 4.532 0.3 2 99 2 22 SER HB3 H 4.532 0.3 2 100 2 22 SER C C 175.151 0.4 1 101 2 22 SER CA C 58.340 0.4 1 102 2 22 SER CB C 64.175 0.4 1 103 2 22 SER N N 117.908 0.25 1 104 3 23 THR H H 8.426 0.02 1 105 3 23 THR HA H 4.230 0.3 1 106 3 23 THR C C 175.661 0.4 1 107 3 23 THR CA C 63.637 0.4 1 108 3 23 THR CB C 69.482 0.4 1 109 3 23 THR N N 115.882 0.25 1 110 4 24 GLN H H 8.453 0.02 1 111 4 24 GLN HA H 4.221 0.3 1 112 4 24 GLN HB2 H 2.062 0.3 2 113 4 24 GLN HB3 H 2.062 0.3 2 114 4 24 GLN C C 177.237 0.4 1 115 4 24 GLN CA C 57.798 0.4 1 116 4 24 GLN CB C 28.502 0.4 1 117 4 24 GLN N N 121.773 0.25 1 118 5 25 GLN H H 8.275 0.02 1 119 5 25 GLN HA H 4.212 0.3 1 120 5 25 GLN HB2 H 2.056 0.3 2 121 5 25 GLN HB3 H 2.056 0.3 2 122 5 25 GLN C C 177.348 0.4 1 123 5 25 GLN CA C 57.701 0.4 1 124 5 25 GLN CB C 28.708 0.4 1 125 5 25 GLN N N 120.599 0.25 1 126 6 26 GLN H H 8.356 0.02 1 127 6 26 GLN HA H 4.143 0.3 1 128 6 26 GLN HB2 H 2.082 0.3 2 129 6 26 GLN HB3 H 2.082 0.3 2 130 6 26 GLN C C 176.923 0.4 1 131 6 26 GLN CA C 56.856 0.4 1 132 6 26 GLN CB C 29.030 0.4 1 133 6 26 GLN N N 120.750 0.25 1 134 7 27 ALA H H 8.184 0.02 1 135 7 27 ALA HA H 4.203 0.3 1 136 7 27 ALA HB H 1.433 0.3 1 137 7 27 ALA C C 179.193 0.4 1 138 7 27 ALA CA C 54.029 0.4 1 139 7 27 ALA CB C 18.571 0.4 1 140 7 27 ALA N N 123.450 0.25 1 141 8 28 ARG H H 8.099 0.02 1 142 8 28 ARG HA H 4.098 0.3 1 143 8 28 ARG HB2 H 1.842 0.3 2 144 8 28 ARG HB3 H 1.842 0.3 2 145 8 28 ARG C C 177.448 0.4 1 146 8 28 ARG CA C 58.279 0.4 1 147 8 28 ARG CB C 30.135 0.4 1 148 8 28 ARG N N 119.264 0.25 1 149 9 29 ALA H H 8.069 0.02 1 150 9 29 ALA HA H 4.156 0.3 1 151 9 29 ALA HB H 1.433 0.3 1 152 9 29 ALA C C 179.159 0.4 1 153 9 29 ALA CA C 54.111 0.4 1 154 9 29 ALA CB C 18.656 0.4 1 155 9 29 ALA N N 122.707 0.25 1 156 10 30 LEU H H 7.938 0.02 1 157 10 30 LEU HA H 4.156 0.3 1 158 10 30 LEU HB2 H 1.668 0.3 2 159 10 30 LEU HB3 H 1.668 0.3 2 160 10 30 LEU C C 178.470 0.4 1 161 10 30 LEU CA C 56.829 0.4 1 162 10 30 LEU CB C 41.946 0.4 1 163 10 30 LEU N N 119.345 0.25 1 164 11 31 MET H H 7.980 0.02 1 165 11 31 MET HA H 4.250 0.3 1 166 11 31 MET HB2 H 2.091 0.3 2 167 11 31 MET HB3 H 2.091 0.3 2 168 11 31 MET C C 177.174 0.4 1 169 11 31 MET CA C 56.874 0.4 1 170 11 31 MET CB C 32.282 0.4 1 171 11 31 MET N N 119.241 0.25 1 172 12 32 MET H H 8.091 0.02 1 173 12 32 MET HA H 4.295 0.3 1 174 12 32 MET HB2 H 1.974 0.3 2 175 12 32 MET HB3 H 1.974 0.3 2 176 12 32 MET C C 176.922 0.4 1 177 12 32 MET CA C 56.631 0.4 1 178 12 32 MET CB C 32.584 0.4 1 179 12 32 MET N N 119.392 0.25 1 180 13 33 ARG H H 8.013 0.02 1 181 13 33 ARG HA H 4.203 0.3 1 182 13 33 ARG HB2 H 1.762 0.3 2 183 13 33 ARG HB3 H 1.762 0.3 2 184 13 33 ARG C C 176.667 0.4 1 185 13 33 ARG CA C 56.865 0.4 1 186 13 33 ARG CB C 30.226 0.4 1 187 13 33 ARG N N 120.561 0.25 1 188 14 34 HIS H H 8.304 0.02 1 189 14 34 HIS HA H 4.579 0.3 1 190 14 34 HIS HB2 H 3.170 0.3 2 191 14 34 HIS HB3 H 3.170 0.3 2 192 14 34 HIS C C 174.720 0.4 1 193 14 34 HIS CA C 55.666 0.4 1 194 14 34 HIS CB C 28.707 0.4 1 195 14 34 HIS N N 118.230 0.25 1 196 15 35 HIS H H 8.413 0.02 1 197 15 35 HIS HA H 4.527 0.3 1 198 15 35 HIS HB2 H 3.112 0.3 2 199 15 35 HIS HB3 H 3.112 0.3 2 200 15 35 HIS C C 174.409 0.4 1 201 15 35 HIS CA C 56.069 0.4 1 202 15 35 HIS CB C 29.138 0.4 1 203 15 35 HIS N N 119.098 0.25 1 204 16 36 GLN H H 8.338 0.02 1 205 16 36 GLN HA H 4.252 0.3 1 206 16 36 GLN HB2 H 1.927 0.3 2 207 16 36 GLN HB3 H 1.927 0.3 2 208 16 36 GLN C C 175.517 0.4 1 209 16 36 GLN CA C 56.153 0.4 1 210 16 36 GLN CB C 29.496 0.4 1 211 16 36 GLN N N 120.973 0.25 1 212 17 37 PHE H H 8.338 0.02 1 213 17 37 PHE HA H 4.601 0.3 1 214 17 37 PHE HB2 H 3.055 0.3 2 215 17 37 PHE HB3 H 3.055 0.3 2 216 17 37 PHE C C 175.567 0.4 1 217 17 37 PHE CA C 58.128 0.4 1 218 17 37 PHE CB C 39.385 0.4 1 219 17 37 PHE N N 121.674 0.25 1 220 18 38 ILE H H 8.023 0.02 1 221 18 38 ILE HA H 4.004 0.3 1 222 18 38 ILE HB H 1.750 0.3 1 223 18 38 ILE C C 176.078 0.4 1 224 18 38 ILE CA C 61.375 0.4 1 225 18 38 ILE CB C 38.531 0.4 1 226 18 38 ILE N N 122.810 0.25 1 227 19 39 LYS H H 8.264 0.02 1 228 19 39 LYS HA H 4.156 0.3 1 229 19 39 LYS HB2 H 1.762 0.3 2 230 19 39 LYS HB3 H 1.762 0.3 2 231 19 39 LYS C C 176.391 0.4 1 232 19 39 LYS CA C 57.204 0.4 1 233 19 39 LYS CB C 32.890 0.4 1 234 19 39 LYS N N 124.903 0.25 1 235 20 40 ASN H H 8.348 0.02 1 236 20 40 ASN HA H 4.611 0.3 1 237 20 40 ASN HB2 H 2.779 0.3 2 238 20 40 ASN HB3 H 2.779 0.3 2 239 20 40 ASN C C 175.399 0.4 1 240 20 40 ASN CA C 53.332 0.4 1 241 20 40 ASN CB C 38.394 0.4 1 242 20 40 ASN N N 119.200 0.25 1 243 21 41 ARG H H 8.291 0.02 1 244 21 41 ARG C C 176.482 0.4 1 245 21 41 ARG CA C 57.099 0.4 1 246 21 41 ARG CB C 30.425 0.4 1 247 21 41 ARG N N 121.221 0.25 1 248 22 42 GLN H H 8.363 0.02 1 249 22 42 GLN C C 176.604 0.4 1 250 22 42 GLN N N 120.533 0.25 1 251 23 43 GLN H H 8.363 0.02 1 252 23 43 GLN HA H 4.250 0.3 1 253 23 43 GLN HB2 H 2.044 0.3 2 254 23 43 GLN HB3 H 2.044 0.3 2 255 23 43 GLN C C 176.402 0.4 1 256 23 43 GLN CA C 56.588 0.4 1 257 23 43 GLN CB C 29.051 0.4 1 258 23 43 GLN N N 120.740 0.25 1 259 24 44 SER H H 8.310 0.02 1 260 24 44 SER HA H 4.394 0.3 1 261 24 44 SER HB2 H 3.866 0.3 2 262 24 44 SER HB3 H 3.866 0.3 2 263 24 44 SER C C 174.845 0.4 1 264 24 44 SER CA C 58.937 0.4 1 265 24 44 SER CB C 63.919 0.4 1 266 24 44 SER N N 116.275 0.25 1 267 25 45 MET H H 8.322 0.02 1 268 25 45 MET HB2 H 2.053 0.3 2 269 25 45 MET HB3 H 2.053 0.3 2 270 25 45 MET C C 176.589 0.4 1 271 25 45 MET CA C 56.172 0.4 1 272 25 45 MET CB C 32.741 0.4 1 273 25 45 MET N N 121.568 0.25 1 274 26 46 LEU H H 8.100 0.02 1 275 26 46 LEU HA H 4.297 0.3 1 276 26 46 LEU HB2 H 1.621 0.3 2 277 26 46 LEU HB3 H 1.621 0.3 2 278 26 46 LEU C C 177.674 0.4 1 279 26 46 LEU CA C 55.857 0.4 1 280 26 46 LEU CB C 45.323 0.4 1 281 26 46 LEU N N 121.684 0.25 1 282 27 47 SER H H 8.151 0.02 1 283 27 47 SER HA H 4.381 0.3 1 284 27 47 SER HB2 H 3.866 0.3 2 285 27 47 SER HB3 H 3.866 0.3 2 286 27 47 SER C C 174.680 0.4 1 287 27 47 SER CA C 63.969 0.4 1 288 27 47 SER CB C 58.699 0.4 1 289 27 47 SER N N 115.882 0.25 1 290 28 48 ARG H H 8.229 0.02 1 291 28 48 ARG HA H 4.229 0.3 1 292 28 48 ARG HB2 H 1.812 0.3 2 293 28 48 ARG HB3 H 1.812 0.3 2 294 28 48 ARG C C 176.285 0.4 1 295 28 48 ARG CA C 57.090 0.4 1 296 28 48 ARG CB C 30.718 0.4 1 297 28 48 ARG N N 122.520 0.25 1 298 29 49 ALA H H 8.209 0.02 1 299 29 49 ALA HA H 4.257 0.3 1 300 29 49 ALA HB H 1.365 0.3 1 301 29 49 ALA C C 177.883 0.4 1 302 29 49 ALA CA C 52.784 0.4 1 303 29 49 ALA CB C 18.796 0.4 1 304 29 49 ALA N N 124.054 0.25 1 305 30 50 ALA H H 8.134 0.02 1 306 30 50 ALA HA H 4.218 0.3 1 307 30 50 ALA HB H 1.369 0.3 1 308 30 50 ALA C C 177.786 0.4 1 309 30 50 ALA CA C 53.201 0.4 1 310 30 50 ALA CB C 18.922 0.4 1 311 30 50 ALA N N 122.475 0.25 1 312 31 51 ALA H H 8.106 0.02 1 313 31 51 ALA HA H 4.250 0.3 1 314 31 51 ALA HB H 1.386 0.3 1 315 31 51 ALA C C 177.932 0.4 1 316 31 51 ALA CA C 52.870 0.4 1 317 31 51 ALA CB C 19.178 0.4 1 318 31 51 ALA N N 121.688 0.25 1 319 32 52 GLU H H 8.163 0.02 1 320 32 52 GLU C C 176.515 0.4 1 321 32 52 GLU CA C 56.882 0.4 1 322 32 52 GLU CB C 29.929 0.4 1 323 32 52 GLU N N 118.967 0.25 1 324 33 53 ILE H H 8.008 0.02 1 325 33 53 ILE HA H 4.115 0.3 1 326 33 53 ILE HB H 1.861 0.3 1 327 33 53 ILE C C 176.711 0.4 1 328 33 53 ILE CA C 61.536 0.4 1 329 33 53 ILE CB C 38.409 0.4 1 330 33 53 ILE N N 120.579 0.25 1 331 34 54 GLY H H 8.389 0.02 1 332 34 54 GLY HA2 H 3.968 0.3 2 333 34 54 GLY HA3 H 3.968 0.3 2 334 34 54 GLY C C 174.328 0.4 1 335 34 54 GLY CA C 45.219 0.4 1 336 34 54 GLY N N 112.097 0.25 1 337 35 55 VAL H H 7.925 0.02 1 338 35 55 VAL HA H 4.043 0.3 1 339 35 55 VAL HB H 2.071 0.3 1 340 35 55 VAL C C 176.610 0.4 1 341 35 55 VAL CA C 62.885 0.4 1 342 35 55 VAL CB C 32.711 0.4 1 343 35 55 VAL N N 118.820 0.25 1 344 36 56 GLU H H 8.496 0.02 1 345 36 56 GLU HB2 H 1.950 0.3 2 346 36 56 GLU HB3 H 1.950 0.3 2 347 36 56 GLU C C 176.408 0.4 1 348 36 56 GLU CA C 56.944 0.4 1 349 36 56 GLU CB C 29.698 0.4 1 350 36 56 GLU N N 123.463 0.25 1 351 37 57 ALA H H 8.198 0.02 1 352 37 57 ALA HA H 4.250 0.3 1 353 37 57 ALA HB H 1.386 0.3 1 354 37 57 ALA C C 178.181 0.4 1 355 37 57 ALA CA C 53.000 0.4 1 356 37 57 ALA CB C 19.311 0.4 1 357 37 57 ALA N N 124.062 0.25 1 358 38 58 GLU H H 8.230 0.02 1 359 38 58 GLU HA H 4.157 0.3 1 360 38 58 GLU HB2 H 2.019 0.3 2 361 38 58 GLU HB3 H 2.019 0.3 2 362 38 58 GLU C C 176.812 0.4 1 363 38 58 GLU CA C 57.093 0.4 1 364 38 58 GLU CB C 29.847 0.4 1 365 38 58 GLU N N 119.229 0.25 1 366 39 59 LYS H H 8.106 0.02 1 367 39 59 LYS HA H 4.113 0.3 1 368 39 59 LYS HB2 H 1.718 0.3 2 369 39 59 LYS HB3 H 1.718 0.3 2 370 39 59 LYS C C 176.498 0.4 1 371 39 59 LYS CA C 56.875 0.4 1 372 39 59 LYS CB C 32.560 0.4 1 373 39 59 LYS N N 120.842 0.25 1 374 40 60 ASP H H 8.188 0.02 1 375 40 60 ASP HA H 4.463 0.3 1 376 40 60 ASP HB2 H 2.569 0.3 2 377 40 60 ASP HB3 H 2.569 0.3 2 378 40 60 ASP C C 176.281 0.4 1 379 40 60 ASP CA C 54.584 0.4 1 380 40 60 ASP CB C 40.808 0.4 1 381 40 60 ASP N N 119.816 0.25 1 382 41 61 PHE H H 7.959 0.02 1 383 41 61 PHE HB2 H 2.896 0.3 2 384 41 61 PHE HB3 H 2.896 0.3 2 385 41 61 PHE CA C 58.382 0.4 1 386 41 61 PHE CB C 39.463 0.4 1 387 41 61 PHE N N 120.278 0.25 1 388 42 62 TRP H H 7.952 0.02 1 389 42 62 TRP HA H 4.579 0.3 1 390 42 62 TRP HB2 H 3.217 0.3 2 391 42 62 TRP HB3 H 3.217 0.3 2 392 42 62 TRP C C 176.542 0.4 1 393 42 62 TRP CA C 58.021 0.4 1 394 42 62 TRP CB C 29.315 0.4 1 395 42 62 TRP N N 120.213 0.25 1 396 43 63 THR H H 7.923 0.02 1 397 43 63 THR HA H 4.203 0.3 1 398 43 63 THR C C 174.774 0.4 1 399 43 63 THR CA C 62.733 0.4 1 400 43 63 THR CB C 69.766 0.4 1 401 43 63 THR N N 114.173 0.25 1 402 44 64 THR H H 7.996 0.02 1 403 44 64 THR HA H 4.266 0.3 1 404 44 64 THR C C 174.870 0.4 1 405 44 64 THR CA C 62.924 0.4 1 406 44 64 THR CB C 70.248 0.4 1 407 44 64 THR N N 115.638 0.25 1 408 45 65 VAL H H 8.011 0.02 1 409 45 65 VAL HA H 3.995 0.3 1 410 45 65 VAL HB H 1.978 0.3 1 411 45 65 VAL C C 176.154 0.4 1 412 45 65 VAL CA C 62.683 0.4 1 413 45 65 VAL CB C 32.423 0.4 1 414 45 65 VAL N N 121.507 0.25 1 415 46 66 GLN H H 8.306 0.02 1 416 46 66 GLN HA H 4.218 0.3 1 417 46 66 GLN HB2 H 2.011 0.3 2 418 46 66 GLN HB3 H 2.011 0.3 2 419 46 66 GLN C C 176.388 0.4 1 420 46 66 GLN CA C 56.465 0.4 1 421 46 66 GLN CB C 29.218 0.4 1 422 46 66 GLN N N 122.900 0.25 1 423 47 67 GLY H H 8.279 0.02 1 424 47 67 GLY HA2 H 3.914 0.3 2 425 47 67 GLY HA3 H 3.914 0.3 2 426 47 67 GLY C C 173.608 0.4 1 427 47 67 GLY CA C 45.215 0.4 1 428 47 67 GLY N N 109.321 0.25 1 429 48 68 LYS H H 8.020 0.02 1 430 48 68 LYS C C 174.508 0.4 1 431 48 68 LYS CA C 54.306 0.4 1 432 48 68 LYS CB C 32.728 0.4 1 433 48 68 LYS N N 121.422 0.25 1 434 49 69 PRO HA H 4.445 0.3 1 435 49 69 PRO HB2 H 2.238 0.3 1 436 49 69 PRO HB3 H 1.861 0.3 1 437 49 69 PRO C C 177.009 0.4 1 438 49 69 PRO CA C 62.969 0.4 1 439 49 69 PRO CB C 31.913 0.4 1 440 50 70 GLN H H 8.565 0.02 1 441 50 70 GLN HA H 4.250 0.3 1 442 50 70 GLN HB2 H 2.044 0.3 2 443 50 70 GLN HB3 H 2.044 0.3 2 444 50 70 GLN C C 176.221 0.4 1 445 50 70 GLN CA C 56.128 0.4 1 446 50 70 GLN CB C 29.472 0.4 1 447 50 70 GLN N N 120.741 0.25 1 448 51 71 SER H H 8.331 0.02 1 449 51 71 SER HA H 4.391 0.3 1 450 51 71 SER HB2 H 3.828 0.3 2 451 51 71 SER HB3 H 3.828 0.3 2 452 51 71 SER C C 174.587 0.4 1 453 51 71 SER CA C 58.318 0.4 1 454 51 71 SER CB C 63.880 0.4 1 455 51 71 SER N N 116.353 0.25 1 456 52 72 SER H H 8.248 0.02 1 457 52 72 SER HB2 H 3.790 0.3 2 458 52 72 SER HB3 H 3.790 0.3 2 459 52 72 SER C C 174.173 0.4 1 460 52 72 SER CA C 58.428 0.4 1 461 52 72 SER CB C 63.994 0.4 1 462 52 72 SER N N 117.296 0.25 1 463 53 73 PHE H H 8.128 0.02 1 464 53 73 PHE HA H 4.556 0.3 1 465 53 73 PHE HB2 H 3.024 0.3 2 466 53 73 PHE HB3 H 3.024 0.3 2 467 53 73 PHE C C 175.344 0.4 1 468 53 73 PHE CA C 58.123 0.4 1 469 53 73 PHE CB C 38.835 0.4 1 470 53 73 PHE N N 121.715 0.25 1 471 54 74 ARG H H 8.143 0.02 1 472 54 74 ARG HA H 4.344 0.3 1 473 54 74 ARG HB2 H 1.715 0.3 2 474 54 74 ARG HB3 H 1.715 0.3 2 475 54 74 ARG C C 176.082 0.4 1 476 54 74 ARG CA C 56.168 0.4 1 477 54 74 ARG CB C 31.261 0.4 1 478 54 74 ARG N N 122.316 0.25 1 479 55 75 THR H H 8.194 0.02 1 480 55 75 THR HA H 4.203 0.3 1 481 55 75 THR C C 174.674 0.4 1 482 55 75 THR CA C 62.042 0.4 1 483 55 75 THR CB C 70.235 0.4 1 484 55 75 THR N N 115.082 0.25 1 485 56 76 THR H H 8.046 0.02 1 486 56 76 THR HA H 4.188 0.3 1 487 56 76 THR C C 174.136 0.4 1 488 56 76 THR CA C 61.993 0.4 1 489 56 76 THR CB C 69.901 0.4 1 490 56 76 THR N N 115.513 0.25 1 491 57 77 TYR H H 8.135 0.02 1 492 57 77 TYR HA H 4.523 0.3 1 493 57 77 TYR HB2 H 2.936 0.3 2 494 57 77 TYR HB3 H 2.936 0.3 2 495 57 77 TYR C C 175.269 0.4 1 496 57 77 TYR CA C 57.712 0.4 1 497 57 77 TYR CB C 38.673 0.4 1 498 57 77 TYR N N 121.727 0.25 1 499 58 78 ASP H H 8.211 0.02 1 500 58 78 ASP HA H 4.529 0.3 1 501 58 78 ASP HB2 H 2.642 0.3 2 502 58 78 ASP HB3 H 2.642 0.3 2 503 58 78 ASP C C 176.131 0.4 1 504 58 78 ASP CA C 54.207 0.4 1 505 58 78 ASP CB C 41.025 0.4 1 506 58 78 ASP N N 121.938 0.25 1 507 59 79 ARG H H 8.241 0.02 1 508 59 79 ARG HA H 4.250 0.3 1 509 59 79 ARG HB2 H 1.809 0.3 2 510 59 79 ARG HB3 H 1.809 0.3 2 511 59 79 ARG C C 176.695 0.4 1 512 59 79 ARG CA C 56.769 0.4 1 513 59 79 ARG CB C 30.403 0.4 1 514 59 79 ARG N N 121.622 0.25 1 515 60 80 SER H H 8.372 0.02 1 516 60 80 SER HA H 4.335 0.3 1 517 60 80 SER HB2 H 3.863 0.3 2 518 60 80 SER HB3 H 3.863 0.3 2 519 60 80 SER C C 174.537 0.4 1 520 60 80 SER CA C 59.398 0.4 1 521 60 80 SER CB C 64.081 0.4 1 522 60 80 SER N N 116.233 0.25 1 523 61 81 ASN H H 8.286 0.02 1 524 61 81 ASN HA H 4.671 0.3 1 525 61 81 ASN HB2 H 2.745 0.3 2 526 61 81 ASN HB3 H 2.745 0.3 2 527 61 81 ASN C C 174.976 0.4 1 528 61 81 ASN CA C 53.302 0.4 1 529 61 81 ASN CB C 38.944 0.4 1 530 61 81 ASN N N 120.167 0.25 1 531 62 82 ALA H H 8.150 0.02 1 532 62 82 ALA HA H 4.297 0.3 1 533 62 82 ALA HB H 1.386 0.3 1 534 62 82 ALA C C 177.790 0.4 1 535 62 82 ALA CA C 52.928 0.4 1 536 62 82 ALA CB C 19.230 0.4 1 537 62 82 ALA N N 123.900 0.25 1 538 63 83 SER H H 8.209 0.02 1 539 63 83 SER HA H 4.420 0.3 1 540 63 83 SER HB2 H 3.860 0.3 2 541 63 83 SER HB3 H 3.860 0.3 2 542 63 83 SER C C 174.533 0.4 1 543 63 83 SER CA C 58.516 0.4 1 544 63 83 SER CB C 63.795 0.4 1 545 63 83 SER N N 114.442 0.25 1 546 64 84 LEU H H 8.189 0.02 1 547 64 84 LEU HA H 4.402 0.3 1 548 64 84 LEU HB2 H 1.632 0.3 2 549 64 84 LEU HB3 H 1.632 0.3 2 550 64 84 LEU C C 176.568 0.4 1 551 64 84 LEU CA C 55.579 0.4 1 552 64 84 LEU CB C 42.381 0.4 1 553 64 84 LEU N N 124.059 0.25 1 554 65 85 SER H H 7.852 0.02 1 555 65 85 SER C C 178.534 0.4 1 556 65 85 SER CA C 65.062 0.4 1 557 65 85 SER CB C 60.080 0.4 1 558 65 85 SER N N 121.223 0.25 1 stop_ save_