data_19185 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Type IVa Major Pilin from the Electrically Conductive Bacterial Nanowires of Geobacter sulfurreducens ; _BMRB_accession_number 19185 _BMRB_flat_file_name bmr19185.str _Entry_type original _Submission_date 2013-04-22 _Accession_date 2013-04-22 _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 Reardon Patrick N. . 2 Mueller Karl T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 221 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-17 original author . stop_ _Original_release_date 2013-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Type IVa Major Pilin from the Electrically Conductive Bacterial Nanowires of Geobacter sulfurreducens' _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 Reardon Patrick N. . 2 Mueller Karl T. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 PilA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PilA $PilA 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_PilA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PilA _Molecular_mass 6576.573 _Mol_thiol_state 'not presnt' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; FTLIELLIVVAIIGILAAIA IPQFSAYRVKAYNSAASSDL RNLKTALESAFADDQTYPPE S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 THR 3 3 LEU 4 4 ILE 5 5 GLU 6 6 LEU 7 7 LEU 8 8 ILE 9 9 VAL 10 10 VAL 11 11 ALA 12 12 ILE 13 13 ILE 14 14 GLY 15 15 ILE 16 16 LEU 17 17 ALA 18 18 ALA 19 19 ILE 20 20 ALA 21 21 ILE 22 22 PRO 23 23 GLN 24 24 PHE 25 25 SER 26 26 ALA 27 27 TYR 28 28 ARG 29 29 VAL 30 30 LYS 31 31 ALA 32 32 TYR 33 33 ASN 34 34 SER 35 35 ALA 36 36 ALA 37 37 SER 38 38 SER 39 39 ASP 40 40 LEU 41 41 ARG 42 42 ASN 43 43 LEU 44 44 LYS 45 45 THR 46 46 ALA 47 47 LEU 48 48 GLU 49 49 SER 50 50 ALA 51 51 PHE 52 52 ALA 53 53 ASP 54 54 ASP 55 55 GLN 56 56 THR 57 57 TYR 58 58 PRO 59 59 PRO 60 60 GLU 61 61 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M7G "Structure Of The Type Iva Major Pilin From The Electrically Conductive Bacterial Nanowires Of Geobacter Sulfurreducens" 100.00 61 100.00 100.00 3.51e-33 GB AAR34870 "geopilin domain 1 protein [Geobacter sulfurreducens PCA]" 100.00 90 100.00 100.00 2.84e-33 GB ADI84335 "geopilin domain 1 protein [Geobacter sulfurreducens KN400]" 100.00 90 100.00 100.00 2.84e-33 REF NP_952547 "hypothetical protein GSU1496 [Geobacter sulfurreducens PCA]" 100.00 90 100.00 100.00 2.84e-33 REF WP_010942142 "pilus assembly protein [Geobacter sulfurreducens]" 100.00 90 100.00 100.00 2.84e-33 REF WP_049786599 "pilus assembly protein [Geobacter sulfurreducens]" 100.00 71 100.00 100.00 2.57e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $PilA d-proteobacteria 35554 Bacteria . Geobacter sulfurreducens KN400 pila 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 $PilA 'recombinant technology' . Escherichia coli C41(DE3) pTCLE 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 $PilA 1 mM '[U-13C; U-15N]' DHPC 200 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRs _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRs _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 5 . pH pressure 1 . atm temperature 273 . 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_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNHA' '3D HCCH-TOCSY' 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 PilA _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 2 2 THR H H 8.189 0.05 1 2 2 2 THR HA H 4.713 0.05 1 3 2 2 THR HG2 H 1.279 0.05 1 4 2 2 THR C C 174.853 0.3 1 5 2 2 THR CA C 59.734 0.3 1 6 2 2 THR CB C 71.378 0.3 1 7 2 2 THR N N 112.540 0.5 1 8 3 3 LEU H H 8.997 0.05 1 9 3 3 LEU HA H 4.101 0.05 1 10 3 3 LEU HB2 H 1.765 0.05 2 11 3 3 LEU HB3 H 1.765 0.05 2 12 3 3 LEU HD1 H 0.940 0.05 2 13 3 3 LEU HD2 H 0.940 0.05 2 14 3 3 LEU C C 178.488 0.3 1 15 3 3 LEU CA C 58.153 0.3 1 16 3 3 LEU CB C 41.443 0.3 1 17 3 3 LEU N N 121.600 0.5 1 18 4 4 ILE H H 8.173 0.05 1 19 4 4 ILE HA H 3.798 0.05 1 20 4 4 ILE HB H 1.891 0.05 1 21 4 4 ILE HG12 H 1.289 0.05 2 22 4 4 ILE HG13 H 1.579 0.05 2 23 4 4 ILE HD1 H 0.914 0.05 1 24 4 4 ILE C C 176.847 0.3 1 25 4 4 ILE CA C 63.784 0.3 1 26 4 4 ILE CB C 37.077 0.3 1 27 4 4 ILE CG1 C 29.270 0.3 1 28 4 4 ILE CG2 C 17.865 0.3 1 29 4 4 ILE CD1 C 12.610 0.3 1 30 4 4 ILE N N 116.394 0.5 1 31 5 5 GLU H H 7.394 0.05 1 32 5 5 GLU HA H 3.773 0.05 1 33 5 5 GLU HB2 H 1.868 0.05 2 34 5 5 GLU HB3 H 2.206 0.05 2 35 5 5 GLU HG2 H 2.281 0.05 2 36 5 5 GLU HG3 H 2.420 0.05 2 37 5 5 GLU C C 177.554 0.3 1 38 5 5 GLU CA C 59.598 0.3 1 39 5 5 GLU CB C 28.852 0.3 1 40 5 5 GLU CG C 34.806 0.3 1 41 5 5 GLU N N 118.842 0.5 1 42 6 6 LEU H H 7.885 0.05 1 43 6 6 LEU HA H 3.916 0.05 1 44 6 6 LEU HB2 H 1.642 0.05 2 45 6 6 LEU HB3 H 1.673 0.05 2 46 6 6 LEU HG H 2.018 0.05 1 47 6 6 LEU HD1 H 0.845 0.05 2 48 6 6 LEU HD2 H 0.845 0.05 2 49 6 6 LEU C C 177.832 0.3 1 50 6 6 LEU CA C 58.013 0.3 1 51 6 6 LEU CB C 41.610 0.3 1 52 6 6 LEU N N 117.867 0.5 1 53 7 7 LEU H H 8.328 0.05 1 54 7 7 LEU HA H 3.890 0.05 1 55 7 7 LEU HB3 H 1.895 0.05 2 56 7 7 LEU HG H 1.530 0.05 1 57 7 7 LEU HD1 H 0.832 0.05 2 58 7 7 LEU HD2 H 0.832 0.05 2 59 7 7 LEU C C 178.135 0.3 1 60 7 7 LEU CA C 57.912 0.3 1 61 7 7 LEU CB C 41.467 0.3 1 62 7 7 LEU N N 117.636 0.5 1 63 8 8 ILE H H 8.054 0.05 1 64 8 8 ILE HA H 3.569 0.05 1 65 8 8 ILE HB H 2.039 0.05 1 66 8 8 ILE HG12 H 1.016 0.05 2 67 8 8 ILE HG13 H 1.881 0.05 2 68 8 8 ILE HG2 H 0.869 0.05 1 69 8 8 ILE HD1 H 0.792 0.05 1 70 8 8 ILE C C 177.150 0.3 1 71 8 8 ILE CA C 65.202 0.3 1 72 8 8 ILE CB C 37.215 0.3 1 73 8 8 ILE CG1 C 29.381 0.3 1 74 8 8 ILE CG2 C 17.201 0.3 1 75 8 8 ILE CD1 C 13.211 0.3 1 76 8 8 ILE N N 117.838 0.5 1 77 9 9 VAL H H 8.026 0.05 1 78 9 9 VAL HA H 3.482 0.05 1 79 9 9 VAL HB H 2.289 0.05 1 80 9 9 VAL HG1 H 1.041 0.05 2 81 9 9 VAL HG2 H 0.859 0.05 2 82 9 9 VAL C C 177.352 0.3 1 83 9 9 VAL CA C 67.632 0.3 1 84 9 9 VAL CB C 31.282 0.3 1 85 9 9 VAL CG1 C 23.546 0.3 1 86 9 9 VAL CG2 C 21.333 0.3 1 87 9 9 VAL N N 118.866 0.5 1 88 10 10 VAL H H 8.399 0.05 1 89 10 10 VAL HA H 3.443 0.05 1 90 10 10 VAL HB H 2.188 0.05 1 91 10 10 VAL HG1 H 0.984 0.05 2 92 10 10 VAL HG2 H 0.852 0.05 2 93 10 10 VAL C C 176.948 0.3 1 94 10 10 VAL CA C 67.134 0.3 1 95 10 10 VAL CB C 30.978 0.3 1 96 10 10 VAL CG1 C 23.251 0.3 1 97 10 10 VAL CG2 C 21.479 0.3 1 98 10 10 VAL N N 118.095 0.5 1 99 11 11 ALA H H 8.327 0.05 1 100 11 11 ALA HA H 3.921 0.05 1 101 11 11 ALA HB H 1.425 0.05 1 102 11 11 ALA C C 178.816 0.3 1 103 11 11 ALA CA C 55.340 0.3 1 104 11 11 ALA CB C 17.668 0.3 1 105 11 11 ALA N N 121.128 0.5 1 106 12 12 ILE H H 8.275 0.05 1 107 12 12 ILE HA H 3.562 0.05 1 108 12 12 ILE HB H 2.039 0.05 1 109 12 12 ILE HG12 H 1.919 0.05 2 110 12 12 ILE HG13 H 1.006 0.05 2 111 12 12 ILE HG2 H 0.833 0.05 1 112 12 12 ILE HD1 H 0.766 0.05 1 113 12 12 ILE C C 177.403 0.3 1 114 12 12 ILE CA C 65.303 0.3 1 115 12 12 ILE CB C 37.357 0.3 1 116 12 12 ILE CG1 C 29.317 0.3 1 117 12 12 ILE CG2 C 17.190 0.3 1 118 12 12 ILE CD1 C 13.210 0.3 1 119 12 12 ILE N N 116.336 0.5 1 120 13 13 ILE H H 8.313 0.05 1 121 13 13 ILE HA H 3.548 0.05 1 122 13 13 ILE HB H 1.980 0.05 1 123 13 13 ILE HG12 H 1.055 0.05 2 124 13 13 ILE HG13 H 1.806 0.05 2 125 13 13 ILE HG2 H 0.818 0.05 1 126 13 13 ILE HD1 H 0.733 0.05 1 127 13 13 ILE C C 177.352 0.3 1 128 13 13 ILE CA C 65.410 0.3 1 129 13 13 ILE CB C 36.772 0.3 1 130 13 13 ILE CG1 C 29.507 0.3 1 131 13 13 ILE CG2 C 17.419 0.3 1 132 13 13 ILE CD1 C 12.672 0.3 1 133 13 13 ILE N N 118.949 0.5 1 134 14 14 GLY H H 8.656 0.05 1 135 14 14 GLY HA2 H 3.596 0.05 1 136 14 14 GLY HA3 H 3.596 0.05 1 137 14 14 GLY C C 174.576 0.3 1 138 14 14 GLY CA C 47.509 0.3 1 139 14 14 GLY N N 106.566 0.5 1 140 15 15 ILE H H 8.310 0.05 1 141 15 15 ILE HA H 3.626 0.05 1 142 15 15 ILE HB H 1.953 0.05 1 143 15 15 ILE HD1 H 0.764 0.05 1 144 15 15 ILE C C 177.226 0.3 1 145 15 15 ILE CA C 65.302 0.3 1 146 15 15 ILE CB C 37.740 0.3 1 147 15 15 ILE CG1 C 29.450 0.3 1 148 15 15 ILE CG2 C 17.248 0.3 1 149 15 15 ILE CD1 C 13.220 0.3 1 150 15 15 ILE N N 121.111 0.5 1 151 16 16 LEU H H 8.250 0.05 1 152 16 16 LEU HA H 3.966 0.05 1 153 16 16 LEU HB2 H 1.367 0.05 2 154 16 16 LEU HB3 H 1.367 0.05 2 155 16 16 LEU HG H 1.933 0.05 1 156 16 16 LEU HD1 H 0.789 0.05 2 157 16 16 LEU HD2 H 0.787 0.05 2 158 16 16 LEU C C 178.665 0.3 1 159 16 16 LEU CA C 57.709 0.3 1 160 16 16 LEU CB C 41.500 0.3 1 161 16 16 LEU CG C 26.699 0.3 1 162 16 16 LEU CD1 C 25.394 0.3 1 163 16 16 LEU CD2 C 22.830 0.3 1 164 16 16 LEU N N 117.956 0.5 1 165 17 17 ALA H H 8.640 0.05 1 166 17 17 ALA HA H 3.916 0.05 1 167 17 17 ALA HB H 1.379 0.05 1 168 17 17 ALA C C 178.160 0.3 1 169 17 17 ALA CA C 55.059 0.3 1 170 17 17 ALA CB C 17.853 0.3 1 171 17 17 ALA N N 119.727 0.5 1 172 18 18 ALA H H 7.983 0.05 1 173 18 18 ALA HA H 4.040 0.05 1 174 18 18 ALA HB H 1.464 0.05 1 175 18 18 ALA C C 178.841 0.3 1 176 18 18 ALA CA C 54.446 0.3 1 177 18 18 ALA CB C 18.169 0.3 1 178 18 18 ALA N N 117.791 0.5 1 179 19 19 ILE H H 7.701 0.05 1 180 19 19 ILE HA H 3.988 0.05 1 181 19 19 ILE HB H 1.977 0.05 1 182 19 19 ILE HG12 H 1.248 0.05 2 183 19 19 ILE HG13 H 1.766 0.05 2 184 19 19 ILE HG2 H 0.904 0.05 1 185 19 19 ILE HD1 H 0.804 0.05 1 186 19 19 ILE C C 176.696 0.3 1 187 19 19 ILE CA C 63.024 0.3 1 188 19 19 ILE CB C 38.555 0.3 1 189 19 19 ILE CG1 C 27.876 0.3 1 190 19 19 ILE CG2 C 17.406 0.3 1 191 19 19 ILE CD1 C 13.810 0.3 1 192 19 19 ILE N N 112.844 0.5 1 193 20 20 ALA H H 8.086 0.05 1 194 20 20 ALA HA H 4.271 0.05 1 195 20 20 ALA HB H 1.442 0.05 1 196 20 20 ALA CA C 53.551 0.3 1 197 20 20 ALA CB C 19.883 0.3 1 198 20 20 ALA N N 120.774 0.5 1 199 21 21 ILE H H 8.056 0.05 1 200 21 21 ILE HA H 4.224 0.05 1 201 21 21 ILE HB H 2.176 0.05 1 202 21 21 ILE HG12 H 1.201 0.05 2 203 21 21 ILE HG13 H 1.767 0.05 2 204 21 21 ILE HG2 H 0.917 0.05 1 205 21 21 ILE HD1 H 0.858 0.05 1 206 21 21 ILE CA C 62.626 0.3 1 207 21 21 ILE CB C 36.834 0.3 1 208 21 21 ILE CG1 C 28.575 0.3 1 209 21 21 ILE CG2 C 17.407 0.3 1 210 21 21 ILE CD1 C 13.192 0.3 1 211 21 21 ILE N N 117.619 0.5 1 212 22 22 PRO HA H 4.384 0.05 1 213 22 22 PRO HB2 H 2.368 0.05 2 214 22 22 PRO HB3 H 1.891 0.05 2 215 22 22 PRO HG2 H 1.991 0.05 2 216 22 22 PRO HG3 H 2.150 0.05 2 217 22 22 PRO HD2 H 3.727 0.05 2 218 22 22 PRO HD3 H 3.855 0.05 2 219 22 22 PRO CA C 65.209 0.3 1 220 22 22 PRO CB C 31.528 0.3 1 221 22 22 PRO CG C 27.802 0.3 1 222 22 22 PRO CD C 50.750 0.3 1 223 23 23 GLN H H 8.123 0.05 1 224 23 23 GLN HA H 4.200 0.05 1 225 23 23 GLN HB2 H 1.988 0.05 2 226 23 23 GLN HB3 H 1.988 0.05 2 227 23 23 GLN HG2 H 2.307 0.05 2 228 23 23 GLN HG3 H 2.307 0.05 2 229 23 23 GLN HE21 H 7.254 0.05 2 230 23 23 GLN C C 176.898 0.3 1 231 23 23 GLN CA C 57.426 0.3 1 232 23 23 GLN CB C 28.037 0.3 1 233 23 23 GLN N N 115.494 0.5 1 234 24 24 PHE H H 8.068 0.05 1 235 24 24 PHE HA H 4.672 0.05 1 236 24 24 PHE HB2 H 3.176 0.05 2 237 24 24 PHE HB3 H 3.353 0.05 2 238 24 24 PHE C C 176.494 0.3 1 239 24 24 PHE CA C 58.317 0.3 1 240 24 24 PHE CB C 38.912 0.3 1 241 24 24 PHE N N 118.541 0.5 1 242 25 25 SER H H 8.081 0.05 1 243 25 25 SER HA H 4.278 0.05 1 244 25 25 SER HB2 H 3.968 0.05 2 245 25 25 SER HB3 H 3.968 0.05 2 246 25 25 SER C C 175.308 0.3 1 247 25 25 SER CA C 60.288 0.3 1 248 25 25 SER CB C 63.278 0.3 1 249 25 25 SER N N 115.228 0.5 1 250 26 26 ALA H H 8.151 0.05 1 251 26 26 ALA HA H 4.196 0.05 1 252 26 26 ALA HB H 1.325 0.05 1 253 26 26 ALA C C 178.387 0.3 1 254 26 26 ALA CA C 53.649 0.3 1 255 26 26 ALA CB C 18.468 0.3 1 256 26 26 ALA N N 123.792 0.5 1 257 27 27 TYR H H 7.830 0.05 1 258 27 27 TYR HA H 4.380 0.05 1 259 27 27 TYR HB2 H 3.087 0.05 2 260 27 27 TYR HB3 H 2.986 0.05 2 261 27 27 TYR C C 176.090 0.3 1 262 27 27 TYR CA C 58.961 0.3 1 263 27 27 TYR CB C 38.370 0.3 1 264 27 27 TYR N N 116.956 0.5 1 265 28 28 ARG H H 7.814 0.05 1 266 28 28 ARG HA H 4.134 0.05 1 267 28 28 ARG HB2 H 1.817 0.05 2 268 28 28 ARG HB3 H 1.817 0.05 2 269 28 28 ARG HG2 H 1.611 0.05 2 270 28 28 ARG HG3 H 1.611 0.05 2 271 28 28 ARG HD2 H 3.192 0.05 2 272 28 28 ARG HD3 H 3.192 0.05 2 273 28 28 ARG C C 176.595 0.3 1 274 28 28 ARG CA C 57.237 0.3 1 275 28 28 ARG CB C 30.472 0.3 1 276 28 28 ARG N N 119.962 0.5 1 277 29 29 VAL H H 7.819 0.05 1 278 29 29 VAL HA H 3.966 0.05 1 279 29 29 VAL HB H 2.112 0.05 1 280 29 29 VAL HG1 H 0.968 0.05 2 281 29 29 VAL HG2 H 0.968 0.05 2 282 29 29 VAL C C 176.545 0.3 1 283 29 29 VAL CA C 63.457 0.3 1 284 29 29 VAL CB C 32.216 0.3 1 285 29 29 VAL CG1 C 21.114 0.3 1 286 29 29 VAL CG2 C 21.141 0.3 1 287 29 29 VAL N N 118.483 0.5 1 288 30 30 LYS H H 7.962 0.05 1 289 30 30 LYS HA H 4.199 0.05 1 290 30 30 LYS HB2 H 1.783 0.05 2 291 30 30 LYS HB3 H 1.783 0.05 2 292 30 30 LYS HG2 H 1.434 0.05 2 293 30 30 LYS HG3 H 1.409 0.05 2 294 30 30 LYS HD2 H 1.681 0.05 2 295 30 30 LYS HD3 H 1.681 0.05 2 296 30 30 LYS HE2 H 2.962 0.05 2 297 30 30 LYS HE3 H 2.962 0.05 2 298 30 30 LYS CA C 57.014 0.3 1 299 30 30 LYS CB C 32.637 0.3 1 300 30 30 LYS CG C 24.850 0.3 1 301 30 30 LYS CD C 29.034 0.3 1 302 30 30 LYS CE C 42.014 0.3 1 303 30 30 LYS N N 122.256 0.5 1 304 31 31 ALA H H 8.053 0.05 1 305 31 31 ALA HA H 4.208 0.05 1 306 31 31 ALA HB H 1.315 0.05 1 307 31 31 ALA C C 177.680 0.3 1 308 31 31 ALA CA C 52.849 0.3 1 309 31 31 ALA CB C 19.030 0.3 1 310 31 31 ALA N N 122.625 0.5 1 311 32 32 TYR H H 8.016 0.05 1 312 32 32 TYR HA H 4.448 0.05 1 313 32 32 TYR HB2 H 3.064 0.05 2 314 32 32 TYR HB3 H 2.978 0.05 2 315 32 32 TYR C C 175.686 0.3 1 316 32 32 TYR CA C 58.576 0.3 1 317 32 32 TYR CB C 38.471 0.3 1 318 32 32 TYR N N 118.444 0.5 1 319 33 33 ASN H H 8.174 0.05 1 320 33 33 ASN HA H 4.653 0.05 1 321 33 33 ASN HB2 H 2.845 0.05 2 322 33 33 ASN HB3 H 2.778 0.05 2 323 33 33 ASN HD21 H 7.097 0.05 2 324 33 33 ASN C C 175.510 0.3 1 325 33 33 ASN CA C 53.558 0.3 1 326 33 33 ASN CB C 38.791 0.3 1 327 33 33 ASN N N 119.421 0.5 1 328 34 34 SER H H 8.143 0.05 1 329 34 34 SER HA H 4.359 0.05 1 330 34 34 SER HB2 H 3.890 0.05 2 331 34 34 SER HB3 H 3.966 0.05 2 332 34 34 SER C C 174.727 0.3 1 333 34 34 SER CA C 59.127 0.3 1 334 34 34 SER CB C 63.582 0.3 1 335 34 34 SER N N 116.151 0.5 1 336 35 35 ALA H H 8.204 0.05 1 337 35 35 ALA HA H 4.337 0.05 1 338 35 35 ALA HB H 1.421 0.05 1 339 35 35 ALA C C 177.807 0.3 1 340 35 35 ALA CA C 53.051 0.3 1 341 35 35 ALA CB C 18.962 0.3 1 342 35 35 ALA N N 125.119 0.5 1 343 36 36 ALA H H 8.134 0.05 1 344 36 36 ALA HA H 4.290 0.05 1 345 36 36 ALA HB H 1.414 0.05 1 346 36 36 ALA C C 178.059 0.3 1 347 36 36 ALA CA C 52.950 0.3 1 348 36 36 ALA CB C 19.030 0.3 1 349 36 36 ALA N N 121.508 0.5 1 350 37 37 SER H H 8.071 0.05 1 351 37 37 SER HA H 4.365 0.05 1 352 37 37 SER HB2 H 3.918 0.05 2 353 37 37 SER HB3 H 3.963 0.05 2 354 37 37 SER C C 175.384 0.3 1 355 37 37 SER CA C 59.127 0.3 1 356 37 37 SER CB C 63.379 0.3 1 357 37 37 SER N N 113.501 0.5 1 358 38 38 SER H H 8.170 0.05 1 359 38 38 SER HA H 4.371 0.05 1 360 38 38 SER HB2 H 3.890 0.05 2 361 38 38 SER HB3 H 3.958 0.05 2 362 38 38 SER C C 174.828 0.3 1 363 38 38 SER CA C 59.485 0.3 1 364 38 38 SER CB C 63.379 0.3 1 365 38 38 SER N N 117.437 0.5 1 366 39 39 ASP H H 8.216 0.05 1 367 39 39 ASP HA H 4.596 0.05 1 368 39 39 ASP HB2 H 2.753 0.05 2 369 39 39 ASP HB3 H 2.753 0.05 2 370 39 39 ASP C C 177.226 0.3 1 371 39 39 ASP CA C 55.191 0.3 1 372 39 39 ASP CB C 40.395 0.3 1 373 39 39 ASP N N 121.556 0.5 1 374 40 40 LEU H H 8.265 0.05 1 375 40 40 LEU HA H 4.182 0.05 1 376 40 40 LEU HB2 H 1.760 0.05 2 377 40 40 LEU HB3 H 1.760 0.05 2 378 40 40 LEU HG H 1.650 0.05 1 379 40 40 LEU HD1 H 0.925 0.05 2 380 40 40 LEU HD2 H 0.859 0.05 2 381 40 40 LEU C C 178.109 0.3 1 382 40 40 LEU CA C 56.702 0.3 1 383 40 40 LEU CB C 41.508 0.3 1 384 40 40 LEU CG C 27.122 0.3 1 385 40 40 LEU CD1 C 24.786 0.3 1 386 40 40 LEU CD2 C 24.046 0.3 1 387 40 40 LEU N N 121.423 0.5 1 388 41 41 ARG H H 8.109 0.05 1 389 41 41 ARG HA H 4.060 0.05 1 390 41 41 ARG HB2 H 1.925 0.05 2 391 41 41 ARG HB3 H 1.925 0.05 2 392 41 41 ARG HG2 H 1.657 0.05 2 393 41 41 ARG HG3 H 1.657 0.05 2 394 41 41 ARG HD2 H 3.232 0.05 2 395 41 41 ARG HD3 H 3.232 0.05 2 396 41 41 ARG C C 178.160 0.3 1 397 41 41 ARG CA C 58.926 0.3 1 398 41 41 ARG CB C 29.763 0.3 1 399 41 41 ARG N N 119.425 0.5 1 400 42 42 ASN H H 8.239 0.05 1 401 42 42 ASN HA H 4.623 0.05 1 402 42 42 ASN HB2 H 2.896 0.05 2 403 42 42 ASN HB3 H 2.896 0.05 2 404 42 42 ASN HD21 H 6.937 0.05 2 405 42 42 ASN HD22 H 7.727 0.05 2 406 42 42 ASN C C 177.049 0.3 1 407 42 42 ASN CA C 54.671 0.3 1 408 42 42 ASN CB C 37.965 0.3 1 409 42 42 ASN N N 117.770 0.5 1 410 42 42 ASN ND2 N 112.504 0.5 1 411 43 43 LEU H H 8.048 0.05 1 412 43 43 LEU HA H 4.158 0.05 1 413 43 43 LEU HB2 H 1.744 0.05 2 414 43 43 LEU HB3 H 1.744 0.05 2 415 43 43 LEU HG H 1.798 0.05 1 416 43 43 LEU HD1 H 0.851 0.05 2 417 43 43 LEU HD2 H 0.851 0.05 2 418 43 43 LEU C C 177.504 0.3 1 419 43 43 LEU CA C 57.507 0.3 1 420 43 43 LEU CB C 41.739 0.3 1 421 43 43 LEU CG C 27.065 0.3 1 422 43 43 LEU CD1 C 24.046 0.3 1 423 43 43 LEU N N 122.159 0.5 1 424 44 44 LYS H H 8.212 0.05 1 425 44 44 LYS HA H 3.896 0.05 1 426 44 44 LYS HB2 H 1.858 0.05 2 427 44 44 LYS HB3 H 2.032 0.05 2 428 44 44 LYS HG2 H 1.398 0.05 2 429 44 44 LYS HG3 H 1.479 0.05 2 430 44 44 LYS HD2 H 1.686 0.05 2 431 44 44 LYS HD3 H 1.686 0.05 2 432 44 44 LYS C C 178.059 0.3 1 433 44 44 LYS CA C 60.139 0.3 1 434 44 44 LYS CB C 32.396 0.3 1 435 44 44 LYS CG C 25.039 0.3 1 436 44 44 LYS CD C 29.549 0.3 1 437 44 44 LYS CE C 41.948 0.3 1 438 44 44 LYS N N 119.015 0.5 1 439 45 45 THR H H 8.080 0.05 1 440 45 45 THR HA H 4.032 0.05 1 441 45 45 THR HB H 4.260 0.05 1 442 45 45 THR HG2 H 1.274 0.05 1 443 45 45 THR C C 176.469 0.3 1 444 45 45 THR CA C 65.303 0.3 1 445 45 45 THR CB C 68.645 0.3 1 446 45 45 THR CG2 C 21.857 0.3 1 447 45 45 THR N N 113.770 0.5 1 448 46 46 ALA H H 8.048 0.05 1 449 46 46 ALA HA H 4.173 0.05 1 450 46 46 ALA HB H 1.507 0.05 1 451 46 46 ALA C C 179.977 0.3 1 452 46 46 ALA CA C 54.880 0.3 1 453 46 46 ALA CB C 18.228 0.3 1 454 46 46 ALA N N 124.926 0.5 1 455 47 47 LEU H H 8.257 0.05 1 456 47 47 LEU HA H 4.088 0.05 1 457 47 47 LEU HB2 H 1.911 0.05 2 458 47 47 LEU HB3 H 1.911 0.05 2 459 47 47 LEU HG H 1.531 0.05 1 460 47 47 LEU HD1 H 0.857 0.05 2 461 47 47 LEU HD2 H 0.857 0.05 2 462 47 47 LEU C C 177.832 0.3 1 463 47 47 LEU CA C 57.388 0.3 1 464 47 47 LEU CB C 41.812 0.3 1 465 47 47 LEU N N 118.030 0.5 1 466 48 48 GLU H H 8.282 0.05 1 467 48 48 GLU HA H 4.053 0.05 1 468 48 48 GLU HB2 H 2.225 0.05 2 469 48 48 GLU HB3 H 2.123 0.05 2 470 48 48 GLU HG2 H 2.626 0.05 2 471 48 48 GLU HG3 H 2.395 0.05 2 472 48 48 GLU C C 178.690 0.3 1 473 48 48 GLU CA C 58.823 0.3 1 474 48 48 GLU CB C 28.649 0.3 1 475 48 48 GLU CG C 34.649 0.3 1 476 48 48 GLU N N 117.324 0.5 1 477 49 49 SER H H 8.059 0.05 1 478 49 49 SER HA H 4.330 0.05 1 479 49 49 SER HB2 H 3.886 0.05 2 480 49 49 SER HB3 H 3.976 0.05 2 481 49 49 SER C C 175.283 0.3 1 482 49 49 SER CA C 60.589 0.3 1 483 49 49 SER CB C 63.076 0.3 1 484 49 49 SER N N 114.057 0.5 1 485 50 50 ALA H H 7.776 0.05 1 486 50 50 ALA HA H 4.150 0.05 1 487 50 50 ALA HB H 1.231 0.05 1 488 50 50 ALA C C 178.034 0.3 1 489 50 50 ALA CA C 53.760 0.3 1 490 50 50 ALA CB C 18.524 0.3 1 491 50 50 ALA N N 123.125 0.5 1 492 51 51 PHE H H 7.782 0.05 1 493 51 51 PHE HA H 4.590 0.05 1 494 51 51 PHE HB2 H 2.946 0.05 2 495 51 51 PHE HB3 H 3.314 0.05 2 496 51 51 PHE C C 175.560 0.3 1 497 51 51 PHE CA C 57.941 0.3 1 498 51 51 PHE CB C 39.306 0.3 1 499 51 51 PHE N N 114.586 0.5 1 500 52 52 ALA H H 7.731 0.05 1 501 52 52 ALA HA H 4.333 0.05 1 502 52 52 ALA HB H 1.485 0.05 1 503 52 52 ALA C C 177.529 0.3 1 504 52 52 ALA CA C 52.950 0.3 1 505 52 52 ALA CB C 19.334 0.3 1 506 52 52 ALA N N 122.550 0.5 1 507 53 53 ASP H H 8.230 0.05 1 508 53 53 ASP HA H 4.664 0.05 1 509 53 53 ASP HB2 H 2.836 0.05 2 510 53 53 ASP HB3 H 2.759 0.05 2 511 53 53 ASP C C 175.686 0.3 1 512 53 53 ASP CA C 53.861 0.3 1 513 53 53 ASP CB C 40.118 0.3 1 514 53 53 ASP N N 118.118 0.5 1 515 54 54 ASP H H 8.217 0.05 1 516 54 54 ASP HA H 4.664 0.05 1 517 54 54 ASP HB2 H 2.779 0.05 2 518 54 54 ASP HB3 H 2.779 0.05 2 519 54 54 ASP CA C 53.861 0.3 1 520 54 54 ASP CB C 39.888 0.3 1 521 54 54 ASP N N 119.502 0.5 1 522 55 55 GLN H H 8.160 0.05 1 523 55 55 GLN HA H 4.323 0.05 1 524 55 55 GLN HB2 H 1.946 0.05 2 525 55 55 GLN HB3 H 2.085 0.05 2 526 55 55 GLN HG2 H 2.275 0.05 2 527 55 55 GLN HG3 H 2.275 0.05 2 528 55 55 GLN HE21 H 7.358 0.05 2 529 55 55 GLN C C 175.712 0.3 1 530 55 55 GLN CA C 55.812 0.3 1 531 55 55 GLN CB C 29.358 0.3 1 532 55 55 GLN N N 119.498 0.5 1 533 56 56 THR H H 7.999 0.05 1 534 56 56 THR HA H 4.217 0.05 1 535 56 56 THR HB H 4.047 0.05 1 536 56 56 THR HG2 H 1.063 0.05 1 537 56 56 THR C C 173.642 0.3 1 538 56 56 THR CA C 61.962 0.3 1 539 56 56 THR CB C 69.556 0.3 1 540 56 56 THR N N 114.937 0.5 1 541 57 57 TYR H H 8.113 0.05 1 542 57 57 TYR HA H 4.837 0.05 1 543 57 57 TYR HB2 H 2.808 0.05 2 544 57 57 TYR HB3 H 3.071 0.05 2 545 57 57 TYR CA C 55.439 0.3 1 546 57 57 TYR CB C 38.268 0.3 1 547 57 57 TYR N N 122.914 0.5 1 548 58 58 PRO HA H 4.824 0.05 1 549 58 58 PRO HD2 H 3.799 0.05 2 550 58 58 PRO HD3 H 3.589 0.05 2 551 58 58 PRO CA C 62.976 0.3 1 552 58 58 PRO CB C 30.788 0.3 1 553 58 58 PRO CG C 27.094 0.3 1 554 58 58 PRO CD C 50.396 0.3 1 555 59 59 PRO HA H 4.482 0.05 1 556 59 59 PRO HB2 H 2.316 0.05 2 557 59 59 PRO HB3 H 2.316 0.05 2 558 59 59 PRO HG2 H 2.043 0.05 2 559 59 59 PRO HG3 H 2.043 0.05 2 560 59 59 PRO HD2 H 3.797 0.05 2 561 59 59 PRO HD3 H 3.650 0.05 2 562 59 59 PRO C C 176.873 0.3 1 563 59 59 PRO CA C 62.911 0.3 1 564 59 59 PRO CB C 31.991 0.3 1 565 59 59 PRO CG C 27.339 0.3 1 566 59 59 PRO CD C 49.783 0.3 1 567 60 60 GLU H H 8.410 0.05 1 568 60 60 GLU HA H 4.373 0.05 1 569 60 60 GLU HB2 H 1.991 0.05 2 570 60 60 GLU HB3 H 2.154 0.05 2 571 60 60 GLU HG2 H 2.432 0.05 2 572 60 60 GLU HG3 H 2.302 0.05 2 573 60 60 GLU C C 175.459 0.3 1 574 60 60 GLU CA C 55.988 0.3 1 575 60 60 GLU CB C 29.662 0.3 1 576 60 60 GLU N N 120.610 0.5 1 577 61 61 SER H H 7.935 0.05 1 578 61 61 SER HA H 4.283 0.05 1 579 61 61 SER HB2 H 3.851 0.05 2 580 61 61 SER HB3 H 3.851 0.05 2 581 61 61 SER CA C 59.532 0.3 1 582 61 61 SER CB C 64.594 0.3 1 583 61 61 SER N N 121.573 0.5 1 stop_ save_