data_34487 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the Iron-Sulfur protein PioC from Rhodopseudomonas palustris TIE-1 ; _BMRB_accession_number 34487 _BMRB_flat_file_name bmr34487.str _Entry_type original _Submission_date 2020-01-31 _Accession_date 2020-01-31 _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 Cantini F. . . 2 Trindade I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 296 "13C chemical shifts" 231 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-06 original BMRB . stop_ _Original_release_date 2020-05-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NOE-less protein structures-an alternative paradigm in Highly Paramagnetic Systems ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Trindade I. . . 2 Invernici M. . . 3 Cantini F. . . 4 Louro R. . . 5 Piccioli M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PioC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_2 $entity_SF4 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5882.649 _Mol_thiol_state . _Details 'This is a 4Fe-4S binding protein. The iron-sulphur cluster is named SF4 in the PDB.' ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; VTKKASHKDAGYQESPNGAK RCGTCRQFRPPSSCITVESP ISENGWCRLYAGKA ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 THR 3 LYS 4 LYS 5 ALA 6 SER 7 HIS 8 LYS 9 ASP 10 ALA 11 GLY 12 TYR 13 GLN 14 GLU 15 SER 16 PRO 17 ASN 18 GLY 19 ALA 20 LYS 21 ARG 22 CYS 23 GLY 24 THR 25 CYS 26 ARG 27 GLN 28 PHE 29 ARG 30 PRO 31 PRO 32 SER 33 SER 34 CYS 35 ILE 36 THR 37 VAL 38 GLU 39 SER 40 PRO 41 ILE 42 SER 43 GLU 44 ASN 45 GLY 46 TRP 47 CYS 48 ARG 49 LEU 50 TYR 51 ALA 52 GLY 53 LYS 54 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SF4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_SF4 (IRON/SULFUR CLUSTER)" _BMRB_code SF4 _PDB_code SF4 _Molecular_mass 351.640 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? FE3 FE3 FE . 0 . ? FE4 FE4 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? S3 S3 S . 0 . ? S4 S4 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S2 ? ? SING FE1 S3 ? ? SING FE1 S4 ? ? SING FE2 S1 ? ? SING FE2 S3 ? ? SING FE2 S4 ? ? SING FE3 S1 ? ? SING FE3 S2 ? ? SING FE3 S4 ? ? SING FE4 S1 ? ? SING FE4 S2 ? ? SING FE4 S3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Rhodopseudomonas palustris TIE-1' 395960 Bacteria . Rhodopseudomonas palustris Rpal_0815 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM [U-13C; U-15N] PioC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-13C; U-15N]' 'potassium phosphate buffer' 50 mM 'natural abundance' NaCl 300 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '500 uM PioC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural abundance' 'potassium phosphate buffer' 50 mM 'natural abundance' NaCl 300 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '150 uM [U-99% 15N] PioC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM '[U-99% 15N]' 'potassium phosphate buffer' 50 mM 'natural abundance' NaCl 300 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version 3.16 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Amber _Version 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 900 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details 'Console NEO' save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 950 _Details 'Console NEO' save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details 'Console NEO' 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_CON_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_2D_relaxation_experiments_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D relaxation experiments' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 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' 300 . mM pH 5.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 'methyl carbons' ppm 69.46 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCANH' '3D CBCA(CO)NH' '3D HNCACO' '3D HBHA(CO)NH' '3D HNHA' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D CON' '2D relaxation experiments' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 VAL C C 176.360 0.3 1 2 1 1 VAL CA C 62.381 0.3 1 3 1 1 VAL CB C 32.344 0.3 1 4 2 2 THR H H 8.263 0.020 1 5 2 2 THR HA H 4.262 0.020 1 6 2 2 THR HB H 4.085 0.020 1 7 2 2 THR HG2 H 1.133 0.020 1 8 2 2 THR C C 173.988 0.3 1 9 2 2 THR CA C 61.844 0.3 1 10 2 2 THR CB C 69.833 0.3 1 11 2 2 THR CG2 C 21.691 0.3 1 12 2 2 THR N N 117.195 0.3 1 13 3 3 LYS H H 8.424 0.020 1 14 3 3 LYS HA H 4.319 0.020 1 15 3 3 LYS HB2 H 1.688 0.020 1 16 3 3 LYS HB3 H 1.688 0.020 1 17 3 3 LYS HG2 H 1.378 0.020 1 18 3 3 LYS HG3 H 1.378 0.020 1 19 3 3 LYS HD2 H 1.630 0.020 1 20 3 3 LYS HD3 H 1.630 0.020 1 21 3 3 LYS HE2 H 2.956 0.020 1 22 3 3 LYS HE3 H 2.956 0.020 1 23 3 3 LYS C C 176.114 0.3 1 24 3 3 LYS CA C 55.745 0.3 1 25 3 3 LYS CB C 32.978 0.3 1 26 3 3 LYS CG C 24.280 0.3 1 27 3 3 LYS CD C 28.943 0.3 1 28 3 3 LYS CE C 41.735 0.3 1 29 3 3 LYS N N 123.729 0.3 1 30 4 4 LYS H H 8.434 0.020 1 31 4 4 LYS HA H 4.137 0.020 1 32 4 4 LYS HB2 H 1.450 0.020 2 33 4 4 LYS HB3 H 1.368 0.020 2 34 4 4 LYS HG2 H 1.323 0.020 2 35 4 4 LYS HG3 H 0.949 0.020 2 36 4 4 LYS HE2 H 2.907 0.020 2 37 4 4 LYS HE3 H 2.743 0.020 2 38 4 4 LYS C C 175.988 0.3 1 39 4 4 LYS CA C 56.749 0.3 1 40 4 4 LYS CB C 34.722 0.3 1 41 4 4 LYS CG C 26.399 0.3 1 42 4 4 LYS CD C 29.864 0.3 1 43 4 4 LYS CE C 42.353 0.3 1 44 4 4 LYS N N 121.835 0.3 1 45 5 5 ALA H H 8.761 0.020 1 46 5 5 ALA HA H 4.513 0.020 1 47 5 5 ALA HB H 1.562 0.020 1 48 5 5 ALA C C 177.550 0.3 1 49 5 5 ALA CA C 51.440 0.3 1 50 5 5 ALA CB C 19.228 0.3 1 51 5 5 ALA N N 122.307 0.3 1 52 6 6 SER H H 9.086 0.020 1 53 6 6 SER HA H 4.415 0.020 1 54 6 6 SER HB2 H 4.322 0.020 2 55 6 6 SER HB3 H 4.067 0.020 2 56 6 6 SER C C 174.986 0.3 1 57 6 6 SER CA C 56.927 0.3 1 58 6 6 SER CB C 64.879 0.3 1 59 6 6 SER N N 115.172 0.3 1 60 7 7 HIS H H 9.644 0.020 1 61 7 7 HIS HA H 4.237 0.020 1 62 7 7 HIS HB2 H 3.390 0.020 2 63 7 7 HIS HB3 H 3.318 0.020 2 64 7 7 HIS HD2 H 6.695 0.020 1 65 7 7 HIS HE1 H 8.243 0.020 1 66 7 7 HIS C C 177.611 0.3 1 67 7 7 HIS CA C 58.724 0.3 1 68 7 7 HIS CB C 28.221 0.3 1 69 7 7 HIS CD2 C 117.520 0.3 1 70 7 7 HIS CE1 C 136.800 0.3 1 71 7 7 HIS N N 116.257 0.3 1 72 8 8 LYS H H 8.489 0.020 1 73 8 8 LYS HA H 4.197 0.020 1 74 8 8 LYS HB2 H 1.904 0.020 2 75 8 8 LYS HB3 H 1.739 0.020 2 76 8 8 LYS HG2 H 1.492 0.020 2 77 8 8 LYS HG3 H 1.406 0.020 2 78 8 8 LYS HD2 H 1.708 0.020 2 79 8 8 LYS HD3 H 1.688 0.020 2 80 8 8 LYS HE2 H 2.980 0.020 1 81 8 8 LYS HE3 H 2.980 0.020 1 82 8 8 LYS C C 179.612 0.3 1 83 8 8 LYS CA C 59.353 0.3 1 84 8 8 LYS CB C 32.348 0.3 1 85 8 8 LYS CG C 24.309 0.3 1 86 8 8 LYS CD C 29.204 0.3 1 87 8 8 LYS CE C 41.711 0.3 1 88 8 8 LYS N N 116.484 0.3 1 89 9 9 ASP H H 8.132 0.020 1 90 9 9 ASP HA H 4.359 0.020 1 91 9 9 ASP HB2 H 2.849 0.020 2 92 9 9 ASP HB3 H 2.713 0.020 2 93 9 9 ASP C C 178.237 0.3 1 94 9 9 ASP CA C 57.197 0.3 1 95 9 9 ASP CB C 40.145 0.3 1 96 9 9 ASP N N 119.476 0.3 1 97 10 10 ALA H H 8.229 0.020 1 98 10 10 ALA HA H 4.278 0.020 1 99 10 10 ALA HB H 1.912 0.020 1 100 10 10 ALA C C 176.183 0.3 1 101 10 10 ALA CA C 52.889 0.3 1 102 10 10 ALA CB C 24.455 0.3 1 103 10 10 ALA N N 118.166 0.3 1 104 11 11 GLY H H 7.688 0.020 1 105 11 11 GLY HA2 H 3.896 0.020 2 106 11 11 GLY HA3 H 3.733 0.020 2 107 11 11 GLY C C 175.116 0.3 1 108 11 11 GLY CA C 46.792 0.3 1 109 11 11 GLY N N 105.002 0.3 1 110 12 12 TYR H H 8.192 0.020 1 111 12 12 TYR HA H 4.507 0.020 1 112 12 12 TYR HB2 H 2.563 0.020 2 113 12 12 TYR HB3 H 2.366 0.020 2 114 12 12 TYR HD1 H 6.880 0.020 1 115 12 12 TYR HD2 H 6.880 0.020 1 116 12 12 TYR HE1 H 7.334 0.020 1 117 12 12 TYR HE2 H 7.334 0.020 1 118 12 12 TYR C C 174.803 0.3 1 119 12 12 TYR CA C 59.206 0.3 1 120 12 12 TYR CB C 39.379 0.3 1 121 12 12 TYR CG C 129.550 0.3 1 122 12 12 TYR CD1 C 135.250 0.3 1 123 12 12 TYR CD2 C 135.250 0.3 1 124 12 12 TYR CE1 C 118.589 0.3 1 125 12 12 TYR CE2 C 118.589 0.3 1 126 12 12 TYR CZ C 158.570 0.3 1 127 12 12 TYR N N 116.261 0.3 1 128 13 13 GLN H H 8.674 0.020 1 129 13 13 GLN HA H 4.662 0.020 1 130 13 13 GLN HB2 H 2.113 0.020 2 131 13 13 GLN HB3 H 1.920 0.020 2 132 13 13 GLN HG2 H 2.484 0.020 2 133 13 13 GLN HG3 H 2.766 0.020 2 134 13 13 GLN HE21 H 7.349 0.020 1 135 13 13 GLN HE22 H 6.577 0.020 1 136 13 13 GLN C C 172.986 0.3 1 137 13 13 GLN CA C 52.696 0.3 1 138 13 13 GLN CB C 32.585 0.3 1 139 13 13 GLN CG C 32.745 0.3 1 140 13 13 GLN CD C 181.470 0.3 1 141 13 13 GLN N N 124.531 0.3 1 142 13 13 GLN NE2 N 112.363 0.3 1 143 14 14 GLU H H 8.223 0.020 1 144 14 14 GLU HA H 4.087 0.020 1 145 14 14 GLU HB2 H 2.281 0.020 2 146 14 14 GLU HB3 H 1.815 0.020 2 147 14 14 GLU HG2 H 2.351 0.020 1 148 14 14 GLU HG3 H 2.351 0.020 1 149 14 14 GLU C C 174.735 0.3 1 150 14 14 GLU CA C 56.366 0.3 1 151 14 14 GLU CB C 29.218 0.3 1 152 14 14 GLU CG C 36.770 0.3 1 153 14 14 GLU N N 115.221 0.3 1 154 15 15 SER H H 7.295 0.020 1 155 15 15 SER HA H 4.996 0.020 1 156 15 15 SER HB2 H 3.727 0.020 2 157 15 15 SER HB3 H 3.680 0.020 2 158 15 15 SER C C 171.861 0.3 1 159 15 15 SER CA C 56.242 0.3 1 160 15 15 SER CB C 63.972 0.3 1 161 15 15 SER N N 112.840 0.3 1 162 16 16 PRO HA H 4.152 0.020 1 163 16 16 PRO HB2 H 1.942 0.020 2 164 16 16 PRO HB3 H 1.681 0.020 2 165 16 16 PRO HG2 H 1.870 0.020 2 166 16 16 PRO HG3 H 1.693 0.020 2 167 16 16 PRO HD2 H 3.404 0.020 2 168 16 16 PRO HD3 H 4.026 0.020 2 169 16 16 PRO C C 176.112 0.3 1 170 16 16 PRO CA C 63.044 0.3 1 171 16 16 PRO CB C 33.370 0.3 1 172 16 16 PRO CG C 27.559 0.3 1 173 16 16 PRO CD C 51.290 0.3 1 174 16 16 PRO N N 130.360 0.3 1 175 17 17 ASN H H 7.918 0.020 1 176 17 17 ASN HA H 4.409 0.020 1 177 17 17 ASN HB2 H 1.039 0.020 2 178 17 17 ASN HB3 H 0.691 0.020 2 179 17 17 ASN HD21 H 6.170 0.020 1 180 17 17 ASN HD22 H 3.959 0.020 1 181 17 17 ASN C C 175.738 0.3 1 182 17 17 ASN CA C 50.019 0.3 1 183 17 17 ASN CB C 36.246 0.3 1 184 17 17 ASN CG C 176.640 0.3 1 185 17 17 ASN N N 116.403 0.3 1 186 17 17 ASN ND2 N 106.150 0.3 1 187 18 18 GLY H H 8.169 0.020 1 188 18 18 GLY HA2 H 3.382 0.020 2 189 18 18 GLY HA3 H 3.707 0.020 2 190 18 18 GLY C C 174.113 0.3 1 191 18 18 GLY CA C 46.580 0.3 1 192 18 18 GLY N N 111.643 0.3 1 193 19 19 ALA H H 8.783 0.020 1 194 19 19 ALA HA H 4.207 0.020 1 195 19 19 ALA HB H 1.327 0.020 1 196 19 19 ALA C C 177.987 0.3 1 197 19 19 ALA CA C 52.235 0.3 1 198 19 19 ALA CB C 19.197 0.3 1 199 19 19 ALA N N 126.879 0.3 1 200 20 20 LYS H H 7.623 0.020 1 201 20 20 LYS HA H 3.857 0.020 1 202 20 20 LYS HB2 H 1.543 0.020 2 203 20 20 LYS HB3 H 0.262 0.020 2 204 20 20 LYS HG2 H 1.297 0.020 2 205 20 20 LYS HG3 H 1.133 0.020 2 206 20 20 LYS HD2 H 1.591 0.020 2 207 20 20 LYS HD3 H 1.396 0.020 2 208 20 20 LYS HE2 H 2.954 0.020 2 209 20 20 LYS HE3 H 2.936 0.020 2 210 20 20 LYS C C 173.083 0.3 1 211 20 20 LYS CA C 56.515 0.3 1 212 20 20 LYS CB C 32.140 0.3 1 213 20 20 LYS CG C 24.513 0.3 1 214 20 20 LYS CD C 29.188 0.3 1 215 20 20 LYS CE C 42.039 0.3 1 216 20 20 LYS N N 118.436 0.3 1 217 21 21 ARG H H 7.466 0.020 1 218 21 21 ARG HA H 6.127 0.020 1 219 21 21 ARG HB2 H 2.430 0.020 2 220 21 21 ARG HB3 H 1.800 0.020 2 221 21 21 ARG HG2 H 1.690 0.020 2 222 21 21 ARG HG3 H 1.449 0.020 2 223 21 21 ARG HD2 H 3.498 0.020 2 224 21 21 ARG HD3 H 3.003 0.020 2 225 21 21 ARG HE H 7.345 0.020 1 226 21 21 ARG C C 176.863 0.3 1 227 21 21 ARG CA C 53.539 0.3 1 228 21 21 ARG CB C 32.910 0.3 1 229 21 21 ARG CG C 26.477 0.3 1 230 21 21 ARG CD C 43.586 0.3 1 231 21 21 ARG N N 115.867 0.3 1 232 21 21 ARG NE N 84.940 0.3 1 233 22 22 CYS H H 9.457 0.020 1 234 22 22 CYS HA H 8.184 0.020 1 235 22 22 CYS HB2 H 6.600 0.020 2 236 22 22 CYS HB3 H 16.600 0.020 2 237 22 22 CYS C C 177.628 0.3 1 238 22 22 CYS CA C 89.492 0.3 1 239 22 22 CYS CB C 102.670 0.3 1 240 22 22 CYS N N 131.400 0.3 1 241 23 23 GLY H H 8.619 0.020 1 242 23 23 GLY HA2 H 3.914 0.020 2 243 23 23 GLY HA3 H 3.810 0.020 2 244 23 23 GLY C C 176.057 0.3 1 245 23 23 GLY CA C 46.252 0.3 1 246 23 23 GLY N N 97.542 0.3 1 247 24 24 THR H H 8.619 0.020 1 248 24 24 THR HA H 4.692 0.020 1 249 24 24 THR HB H 4.955 0.020 1 250 24 24 THR HG2 H 1.179 0.020 1 251 24 24 THR C C 173.608 0.3 1 252 24 24 THR CA C 60.846 0.3 1 253 24 24 THR CB C 69.120 0.3 1 254 24 24 THR CG2 C 21.034 0.3 1 255 24 24 THR N N 109.843 0.3 1 256 25 25 CYS H H 8.362 0.020 1 257 25 25 CYS HA H 3.864 0.020 1 258 25 25 CYS HB2 H 9.940 0.020 2 259 25 25 CYS HB3 H 8.090 0.020 2 260 25 25 CYS C C 176.481 0.3 1 261 25 25 CYS CA C 80.021 0.3 1 262 25 25 CYS CB C 103.800 0.3 1 263 25 25 CYS N N 130.052 0.3 1 264 26 26 ARG H H 9.277 0.020 1 265 26 26 ARG HA H 4.466 0.020 1 266 26 26 ARG HB2 H 1.942 0.020 2 267 26 26 ARG HB3 H 1.840 0.020 2 268 26 26 ARG HG2 H 1.720 0.020 2 269 26 26 ARG HG3 H 1.647 0.020 2 270 26 26 ARG HD2 H 3.147 0.020 2 271 26 26 ARG HD3 H 3.088 0.020 2 272 26 26 ARG HE H 6.961 0.020 1 273 26 26 ARG C C 179.251 0.3 1 274 26 26 ARG CA C 58.963 0.3 1 275 26 26 ARG CB C 31.141 0.3 1 276 26 26 ARG CG C 27.058 0.3 1 277 26 26 ARG CD C 43.560 0.3 1 278 26 26 ARG N N 131.444 0.3 1 279 26 26 ARG NE N 82.498 0.3 1 280 27 27 GLN H H 9.616 0.020 1 281 27 27 GLN HA H 4.978 0.020 1 282 27 27 GLN HB2 H 2.747 0.020 2 283 27 27 GLN HB3 H 2.458 0.020 2 284 27 27 GLN C C 175.378 0.3 1 285 27 27 GLN CA C 58.776 0.3 1 286 27 27 GLN N N 141.703 0.3 1 287 28 28 PHE H H 7.721 0.020 1 288 28 28 PHE HA H 4.404 0.020 1 289 28 28 PHE HB2 H 3.209 0.020 1 290 28 28 PHE HB3 H 3.209 0.020 1 291 28 28 PHE HD1 H 7.130 0.020 1 292 28 28 PHE HD2 H 7.130 0.020 1 293 28 28 PHE HE1 H 7.080 0.020 1 294 28 28 PHE HE2 H 7.080 0.020 1 295 28 28 PHE HZ H 7.120 0.020 1 296 28 28 PHE C C 178.040 0.3 1 297 28 28 PHE CA C 63.753 0.3 1 298 28 28 PHE CB C 52.302 0.3 1 299 28 28 PHE CG C 138.690 0.3 1 300 28 28 PHE CD1 C 133.800 0.3 1 301 28 28 PHE CD2 C 133.800 0.3 1 302 28 28 PHE CE1 C 130.360 0.3 1 303 28 28 PHE CE2 C 130.360 0.3 1 304 28 28 PHE CZ C 129.160 0.3 1 305 28 28 PHE N N 123.351 0.3 1 306 29 29 ARG H H 8.189 0.020 1 307 29 29 ARG HA H 4.586 0.020 1 308 29 29 ARG HB2 H 1.275 0.020 2 309 29 29 ARG HB3 H 1.127 0.020 2 310 29 29 ARG HG2 H 1.487 0.020 2 311 29 29 ARG HG3 H 1.395 0.020 2 312 29 29 ARG HD2 H 3.337 0.020 2 313 29 29 ARG HD3 H 2.911 0.020 2 314 29 29 ARG HE H 7.217 0.020 1 315 29 29 ARG C C 171.100 0.3 1 316 29 29 ARG CA C 49.905 0.3 1 317 29 29 ARG CB C 29.864 0.3 1 318 29 29 ARG CG C 25.498 0.3 1 319 29 29 ARG CD C 42.823 0.3 1 320 29 29 ARG N N 128.206 0.3 1 321 29 29 ARG NE N 83.325 0.3 1 322 30 30 PRO HA H 3.391 0.020 1 323 30 30 PRO HB2 H 2.227 0.020 2 324 30 30 PRO HB3 H 1.711 0.020 2 325 30 30 PRO HG2 H 1.884 0.020 2 326 30 30 PRO HG3 H 1.779 0.020 2 327 30 30 PRO HD2 H 3.520 0.020 2 328 30 30 PRO HD3 H 2.786 0.020 2 329 30 30 PRO C C 176.190 0.3 1 330 30 30 PRO CA C 61.200 0.3 1 331 30 30 PRO CB C 30.345 0.3 1 332 30 30 PRO CG C 26.169 0.3 1 333 30 30 PRO CD C 50.453 0.3 1 334 31 31 PRO HA H 4.395 0.020 1 335 31 31 PRO HB2 H 2.389 0.020 2 336 31 31 PRO HB3 H 2.124 0.020 2 337 31 31 PRO HG2 H 1.919 0.020 2 338 31 31 PRO HG3 H 1.847 0.020 2 339 31 31 PRO HD2 H 3.586 0.020 2 340 31 31 PRO HD3 H 3.333 0.020 2 341 31 31 PRO C C 177.995 0.3 1 342 31 31 PRO CA C 64.321 0.3 1 343 31 31 PRO CB C 34.997 0.3 1 344 31 31 PRO CG C 24.511 0.3 1 345 31 31 PRO CD C 50.410 0.3 1 346 31 31 PRO N N 128.950 0.3 1 347 32 32 SER H H 8.147 0.020 1 348 32 32 SER HA H 5.429 0.020 1 349 32 32 SER HB2 H 4.048 0.020 2 350 32 32 SER HB3 H 3.825 0.020 2 351 32 32 SER C C 174.363 0.3 1 352 32 32 SER CA C 57.437 0.3 1 353 32 32 SER CB C 64.362 0.3 1 354 32 32 SER N N 111.758 0.3 1 355 33 33 SER H H 7.553 0.020 1 356 33 33 SER HA H 4.691 0.020 1 357 33 33 SER HB2 H 3.566 0.020 2 358 33 33 SER HB3 H 3.474 0.020 2 359 33 33 SER C C 169.487 0.3 1 360 33 33 SER CA C 57.246 0.3 1 361 33 33 SER CB C 66.061 0.3 1 362 33 33 SER N N 114.868 0.3 1 363 34 34 CYS H H 8.546 0.020 1 364 34 34 CYS HA H 3.830 0.020 1 365 34 34 CYS HB2 H 14.539 0.020 2 366 34 34 CYS HB3 H 5.754 0.020 2 367 34 34 CYS C C 173.847 0.3 1 368 34 34 CYS CA C 90.374 0.3 1 369 34 34 CYS CB C 111.008 0.3 1 370 34 34 CYS N N 129.021 0.3 1 371 35 35 ILE H H 8.367 0.020 1 372 35 35 ILE HA H 4.162 0.020 1 373 35 35 ILE HB H 2.034 0.020 1 374 35 35 ILE HG12 H 1.667 0.020 2 375 35 35 ILE HG13 H 1.459 0.020 2 376 35 35 ILE HG2 H 1.002 0.020 1 377 35 35 ILE HD1 H 0.914 0.020 1 378 35 35 ILE C C 177.234 0.3 1 379 35 35 ILE CA C 64.131 0.3 1 380 35 35 ILE CB C 38.524 0.3 1 381 35 35 ILE CG1 C 26.892 0.3 1 382 35 35 ILE CG2 C 18.800 0.3 1 383 35 35 ILE CD1 C 12.927 0.3 1 384 35 35 ILE N N 125.976 0.3 1 385 36 36 THR H H 8.750 0.020 1 386 36 36 THR HA H 4.302 0.020 1 387 36 36 THR HB H 4.058 0.020 1 388 36 36 THR HG2 H 1.161 0.020 1 389 36 36 THR C C 174.080 0.3 1 390 36 36 THR CA C 63.128 0.3 1 391 36 36 THR CB C 69.749 0.3 1 392 36 36 THR CG2 C 21.743 0.3 1 393 36 36 THR N N 127.570 0.3 1 394 37 37 VAL H H 7.001 0.020 1 395 37 37 VAL HA H 5.017 0.020 1 396 37 37 VAL HG2 H 1.239 0.020 1 397 37 37 VAL C C 173.922 0.3 1 398 37 37 VAL CA C 62.996 0.3 1 399 37 37 VAL CB C 36.821 0.3 1 400 37 37 VAL CG1 C 25.972 0.3 1 401 37 37 VAL CG2 C 23.883 0.3 1 402 37 37 VAL N N 149.900 0.3 1 403 38 38 GLU H H 8.609 0.020 1 404 38 38 GLU HA H 3.791 0.020 1 405 38 38 GLU HB2 H 1.824 0.020 2 406 38 38 GLU HB3 H 1.730 0.020 2 407 38 38 GLU HG2 H 2.191 0.020 2 408 38 38 GLU HG3 H 2.152 0.020 2 409 38 38 GLU C C 174.796 0.3 1 410 38 38 GLU CA C 56.944 0.3 1 411 38 38 GLU CB C 31.117 0.3 1 412 38 38 GLU CG C 36.199 0.3 1 413 38 38 GLU N N 122.841 0.3 1 414 39 39 SER H H 8.431 0.020 1 415 39 39 SER HA H 4.059 0.020 1 416 39 39 SER HB2 H 4.068 0.020 2 417 39 39 SER HB3 H 3.544 0.020 2 418 39 39 SER C C 171.360 0.3 1 419 39 39 SER CA C 58.987 0.3 1 420 39 39 SER CB C 62.713 0.3 1 421 39 39 SER N N 115.700 0.3 1 422 40 40 PRO HA H 4.581 0.020 1 423 40 40 PRO HB2 H 2.340 0.020 2 424 40 40 PRO HB3 H 2.023 0.020 2 425 40 40 PRO HG2 H 1.917 0.020 2 426 40 40 PRO HG3 H 1.888 0.020 2 427 40 40 PRO HD2 H 3.405 0.020 2 428 40 40 PRO HD3 H 3.284 0.020 2 429 40 40 PRO C C 174.305 0.3 1 430 40 40 PRO CA C 62.608 0.3 1 431 40 40 PRO CB C 34.781 0.3 1 432 40 40 PRO CG C 24.184 0.3 1 433 40 40 PRO CD C 50.583 0.3 1 434 40 40 PRO N N 136.150 0.3 1 435 41 41 ILE H H 7.281 0.020 1 436 41 41 ILE HA H 4.104 0.020 1 437 41 41 ILE HB H 1.340 0.020 1 438 41 41 ILE HG12 H 1.040 0.020 2 439 41 41 ILE HG13 H 0.275 0.020 2 440 41 41 ILE HG2 H 0.095 0.020 1 441 41 41 ILE HD1 H 0.885 0.020 1 442 41 41 ILE C C 175.487 0.3 1 443 41 41 ILE CA C 58.162 0.3 1 444 41 41 ILE CB C 39.299 0.3 1 445 41 41 ILE CG1 C 26.944 0.3 1 446 41 41 ILE CG2 C 21.036 0.3 1 447 41 41 ILE CD1 C 20.834 0.3 1 448 41 41 ILE N N 118.164 0.3 1 449 42 42 SER H H 7.845 0.020 1 450 42 42 SER HA H 4.874 0.020 1 451 42 42 SER HB2 H 3.956 0.020 2 452 42 42 SER HB3 H 3.638 0.020 2 453 42 42 SER C C 175.488 0.3 1 454 42 42 SER CA C 55.203 0.3 1 455 42 42 SER CB C 64.997 0.3 1 456 42 42 SER N N 116.372 0.3 1 457 43 43 GLU H H 9.116 0.020 1 458 43 43 GLU HA H 3.336 0.020 1 459 43 43 GLU HB2 H 2.109 0.020 2 460 43 43 GLU HB3 H 1.955 0.020 2 461 43 43 GLU HG2 H 2.242 0.020 2 462 43 43 GLU HG3 H 2.037 0.020 2 463 43 43 GLU C C 175.986 0.3 1 464 43 43 GLU CA C 58.653 0.3 1 465 43 43 GLU CB C 29.209 0.3 1 466 43 43 GLU CG C 34.920 0.3 1 467 43 43 GLU N N 121.178 0.3 1 468 44 44 ASN H H 7.977 0.020 1 469 44 44 ASN HA H 5.001 0.020 1 470 44 44 ASN HB2 H 2.997 0.020 2 471 44 44 ASN HB3 H 2.423 0.020 2 472 44 44 ASN HD21 H 7.558 0.020 1 473 44 44 ASN HD22 H 6.872 0.020 1 474 44 44 ASN C C 172.236 0.3 1 475 44 44 ASN CA C 52.896 0.3 1 476 44 44 ASN CB C 40.049 0.3 1 477 44 44 ASN N N 116.836 0.3 1 478 44 44 ASN ND2 N 111.774 0.3 1 479 45 45 GLY H H 7.195 0.020 1 480 45 45 GLY HA2 H 4.135 0.020 2 481 45 45 GLY HA3 H 3.770 0.020 2 482 45 45 GLY C C 172.991 0.3 1 483 45 45 GLY CA C 45.525 0.3 1 484 45 45 GLY N N 102.614 0.3 1 485 46 46 TRP H H 7.858 0.020 1 486 46 46 TRP HA H 5.189 0.020 1 487 46 46 TRP HB2 H 2.845 0.020 2 488 46 46 TRP HB3 H 3.874 0.020 2 489 46 46 TRP HD1 H 6.645 0.020 1 490 46 46 TRP HE1 H 8.528 0.020 1 491 46 46 TRP HE3 H 6.738 0.020 1 492 46 46 TRP HZ2 H 7.390 0.020 1 493 46 46 TRP HZ3 H 6.909 0.020 1 494 46 46 TRP HH2 H 7.000 0.020 1 495 46 46 TRP C C 172.615 0.3 1 496 46 46 TRP CA C 65.533 0.3 1 497 46 46 TRP CB C 31.097 0.3 1 498 46 46 TRP CG C 113.800 0.3 1 499 46 46 TRP CD1 C 125.998 0.3 1 500 46 46 TRP CE2 C 139.470 0.3 1 501 46 46 TRP CE3 C 119.950 0.3 1 502 46 46 TRP CZ2 C 114.740 0.3 1 503 46 46 TRP CZ3 C 122.090 0.3 1 504 46 46 TRP CH2 C 124.280 0.3 1 505 46 46 TRP N N 113.697 0.3 1 506 46 46 TRP NE1 N 123.988 0.3 1 507 47 47 CYS H H 6.470 0.020 1 508 47 47 CYS HB2 H 8.950 0.020 2 509 47 47 CYS HB3 H 7.990 0.020 2 510 47 47 CYS C C 170.612 0.3 1 511 47 47 CYS CA C 90.000 0.3 1 512 47 47 CYS CB C 88.300 0.3 1 513 47 47 CYS N N 118.867 0.3 1 514 48 48 ARG H H 6.786 0.020 1 515 48 48 ARG HA H 3.599 0.020 1 516 48 48 ARG HB2 H 1.622 0.020 1 517 48 48 ARG HB3 H 1.622 0.020 1 518 48 48 ARG HG2 H 1.661 0.020 2 519 48 48 ARG HG3 H 1.533 0.020 2 520 48 48 ARG HD2 H 3.181 0.020 2 521 48 48 ARG HD3 H 3.112 0.020 2 522 48 48 ARG HE H 7.264 0.020 1 523 48 48 ARG C C 180.238 0.3 1 524 48 48 ARG CA C 57.360 0.3 1 525 48 48 ARG CB C 29.821 0.3 1 526 48 48 ARG CG C 27.874 0.3 1 527 48 48 ARG CD C 43.467 0.3 1 528 48 48 ARG N N 115.186 0.3 1 529 48 48 ARG NE N 82.595 0.3 1 530 49 49 LEU H H 7.740 0.020 1 531 49 49 LEU HA H 4.132 0.020 1 532 49 49 LEU HG H 1.405 0.020 1 533 49 49 LEU HD2 H 1.309 0.020 1 534 49 49 LEU C C 180.836 0.3 1 535 49 49 LEU CA C 58.218 0.3 1 536 49 49 LEU CB C 42.412 0.3 1 537 49 49 LEU CG C 34.818 0.3 1 538 49 49 LEU CD1 C 21.822 0.3 1 539 49 49 LEU CD2 C 29.898 0.3 1 540 49 49 LEU N N 154.700 0.3 1 541 50 50 TYR H H 6.000 0.020 1 542 50 50 TYR HD1 H 6.306 0.020 1 543 50 50 TYR HD2 H 6.306 0.020 1 544 50 50 TYR HE1 H 7.147 0.020 1 545 50 50 TYR HE2 H 7.147 0.020 1 546 50 50 TYR C C 173.752 0.3 1 547 50 50 TYR CA C 62.384 0.3 1 548 50 50 TYR CD1 C 137.226 0.3 1 549 50 50 TYR CD2 C 137.226 0.3 1 550 50 50 TYR CE1 C 120.116 0.3 1 551 50 50 TYR CE2 C 120.116 0.3 1 552 50 50 TYR N N 119.500 0.3 1 553 51 51 ALA H H 5.460 0.020 1 554 51 51 ALA HA H 4.265 0.020 1 555 51 51 ALA HB H 1.013 0.020 1 556 51 51 ALA C C 175.110 0.3 1 557 51 51 ALA CA C 50.845 0.3 1 558 51 51 ALA CB C 20.751 0.3 1 559 51 51 ALA N N 119.040 0.3 1 560 52 52 GLY H H 8.331 0.020 1 561 52 52 GLY HA2 H 3.681 0.020 2 562 52 52 GLY HA3 H 3.987 0.020 2 563 52 52 GLY C C 174.492 0.3 1 564 52 52 GLY CA C 45.853 0.3 1 565 52 52 GLY N N 109.726 0.3 1 566 53 53 LYS H H 8.427 0.020 1 567 53 53 LYS HA H 4.142 0.020 1 568 53 53 LYS HB2 H 1.787 0.020 1 569 53 53 LYS HB3 H 1.787 0.020 1 570 53 53 LYS HG2 H 1.381 0.020 1 571 53 53 LYS HG3 H 1.381 0.020 1 572 53 53 LYS HD2 H 1.655 0.020 1 573 53 53 LYS HD3 H 1.655 0.020 1 574 53 53 LYS C C 175.557 0.3 1 575 53 53 LYS CA C 57.102 0.3 1 576 53 53 LYS CB C 33.348 0.3 1 577 53 53 LYS CG C 25.217 0.3 1 578 53 53 LYS CD C 29.725 0.3 1 579 53 53 LYS CE C 38.577 0.3 1 580 53 53 LYS N N 120.149 0.3 1 581 54 54 ALA H H 8.038 0.020 1 582 54 54 ALA HA H 4.102 0.020 1 583 54 54 ALA HB H 1.295 0.020 1 584 54 54 ALA C C 182.488 0.3 1 585 54 54 ALA CA C 53.770 0.3 1 586 54 54 ALA CB C 20.200 0.3 1 587 54 54 ALA N N 128.471 0.3 1 stop_ save_