data_30039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of antibacterial factor-2 ; _BMRB_accession_number 30039 _BMRB_flat_file_name bmr30039.str _Entry_type original _Submission_date 2016-03-23 _Accession_date 2016-03-23 _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 Masakatsu K. . . 2 Umetsu Y. . . 3 Rumi F. . . 4 Kikukawa T. . . 5 Ohki S. . . 6 Mizuguchi M. . . 7 Demura M. . . 8 Aizawa T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 346 "13C chemical shifts" 197 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-27 original BMRB . stop_ _Original_release_date 2016-03-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of ABF-2 (antibacterial factor-2) from C. elegans and the interaction with membrane mimetic 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 Rumi F. . . 2 Kamiya M. . . 3 Umetsu Y. . . 4 Kikukawa T. . . 5 Demura M. . . 6 Aizawa T. . . 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 'Antibacterial factor-related peptide 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 'Antibacterial factor-related peptide 2' _Molecular_mass 7140.460 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MDIDFSTCARMDVPILKKAA QGLCITSCSMQNCGTGSCKK RSGRPTCVCYRCANGGGDIP LGALIKRG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 ILE 4 4 ASP 5 5 PHE 6 6 SER 7 7 THR 8 8 CYS 9 9 ALA 10 10 ARG 11 11 MET 12 12 ASP 13 13 VAL 14 14 PRO 15 15 ILE 16 16 LEU 17 17 LYS 18 18 LYS 19 19 ALA 20 20 ALA 21 21 GLN 22 22 GLY 23 23 LEU 24 24 CYS 25 25 ILE 26 26 THR 27 27 SER 28 28 CYS 29 29 SER 30 30 MET 31 31 GLN 32 32 ASN 33 33 CYS 34 34 GLY 35 35 THR 36 36 GLY 37 37 SER 38 38 CYS 39 39 LYS 40 40 LYS 41 41 ARG 42 42 SER 43 43 GLY 44 44 ARG 45 45 PRO 46 46 THR 47 47 CYS 48 48 VAL 49 49 CYS 50 50 TYR 51 51 ARG 52 52 CYS 53 53 ALA 54 54 ASN 55 55 GLY 56 56 GLY 57 57 GLY 58 58 ASP 59 59 ILE 60 60 PRO 61 61 LEU 62 62 GLY 63 63 ALA 64 64 LEU 65 65 ILE 66 66 LYS 67 67 ARG 68 68 GLY 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 _Gene_mnemonic $entity_1 nematodes 6239 Eukaryota Metazoa Caenorhabditis elegans 'abf-2, C50F2.10' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 'ionic strength' 0 . mM pH 5.7 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 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_ _Software_label $software_2 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 MET HA H 4.019 0.000 . 2 1 1 MET HB2 H 2.563 0.000 . 3 1 1 MET HB3 H 2.535 0.000 . 4 1 1 MET HG2 H 2.105 0.000 . 5 1 1 MET HG3 H 2.105 0.000 . 6 1 1 MET CA C 54.917 0.000 . 7 1 1 MET CB C 30.951 0.002 . 8 1 1 MET CG C 33.212 0.000 . 9 2 2 ASP HA H 4.738 0.000 . 10 2 2 ASP HB2 H 2.783 0.000 . 11 2 2 ASP HB3 H 2.617 0.000 . 12 2 2 ASP CA C 54.051 0.000 . 13 2 2 ASP CB C 41.425 0.008 . 14 3 3 ILE H H 8.430 0.000 . 15 3 3 ILE HA H 4.115 0.000 . 16 3 3 ILE HB H 1.786 0.000 . 17 3 3 ILE HG12 H 1.391 0.000 . 18 3 3 ILE HG13 H 1.153 0.000 . 19 3 3 ILE HG2 H 0.750 0.000 . 20 3 3 ILE HD1 H 0.849 0.000 . 21 3 3 ILE CA C 61.517 0.000 . 22 3 3 ILE CB C 38.775 0.000 . 23 3 3 ILE CG1 C 27.978 0.002 . 24 3 3 ILE CG2 C 17.710 0.000 . 25 3 3 ILE CD1 C 13.385 0.000 . 26 3 3 ILE N N 122.423 0.000 . 27 4 4 ASP H H 8.290 0.000 . 28 4 4 ASP HA H 4.484 0.000 . 29 4 4 ASP HB2 H 2.752 0.000 . 30 4 4 ASP HB3 H 2.628 0.000 . 31 4 4 ASP CA C 55.170 0.000 . 32 4 4 ASP CB C 41.306 0.000 . 33 4 4 ASP N N 123.559 0.000 . 34 5 5 PHE H H 8.188 0.000 . 35 5 5 PHE HA H 4.541 0.000 . 36 5 5 PHE HB2 H 3.213 0.000 . 37 5 5 PHE HB3 H 3.090 0.000 . 38 5 5 PHE HD1 H 7.264 0.000 . 39 5 5 PHE HD2 H 7.264 0.000 . 40 5 5 PHE HE1 H 7.315 0.000 . 41 5 5 PHE HE2 H 7.315 0.000 . 42 5 5 PHE CA C 58.787 0.000 . 43 5 5 PHE CB C 39.272 0.001 . 44 5 5 PHE CD1 C 131.707 0.000 . 45 5 5 PHE CD2 C 131.707 0.000 . 46 5 5 PHE CE1 C 131.509 0.000 . 47 5 5 PHE CE2 C 131.509 0.000 . 48 5 5 PHE N N 121.977 0.000 . 49 6 6 SER H H 8.395 0.000 . 50 6 6 SER HA H 4.258 0.000 . 51 6 6 SER HB2 H 3.948 0.000 . 52 6 6 SER HB3 H 3.863 0.000 . 53 6 6 SER CA C 59.915 0.000 . 54 6 6 SER CB C 63.303 0.003 . 55 6 6 SER N N 115.729 0.000 . 56 7 7 THR H H 8.050 0.000 . 57 7 7 THR HA H 3.946 0.000 . 58 7 7 THR HB H 3.909 0.000 . 59 7 7 THR HG2 H 1.220 0.000 . 60 7 7 THR CA C 65.534 0.000 . 61 7 7 THR CB C 69.596 0.000 . 62 7 7 THR CG2 C 21.982 0.000 . 63 7 7 THR N N 116.661 0.000 . 64 8 8 CYS H H 8.056 0.000 . 65 8 8 CYS HA H 4.666 0.000 . 66 8 8 CYS HB2 H 3.359 0.000 . 67 8 8 CYS HB3 H 2.484 0.000 . 68 8 8 CYS CA C 55.921 0.000 . 69 8 8 CYS CB C 40.692 0.035 . 70 8 8 CYS N N 113.798 0.000 . 71 9 9 ALA H H 7.555 0.000 . 72 9 9 ALA HA H 3.764 0.000 . 73 9 9 ALA HB H 1.318 0.000 . 74 9 9 ALA CA C 55.699 0.000 . 75 9 9 ALA CB C 18.939 0.000 . 76 9 9 ALA N N 122.850 0.000 . 77 10 10 ARG H H 8.526 0.000 . 78 10 10 ARG HA H 4.475 0.000 . 79 10 10 ARG HB2 H 2.119 0.000 . 80 10 10 ARG HB3 H 1.670 0.000 . 81 10 10 ARG HG2 H 1.699 0.000 . 82 10 10 ARG HG3 H 1.657 0.000 . 83 10 10 ARG HD2 H 3.127 0.000 . 84 10 10 ARG HD3 H 3.044 0.000 . 85 10 10 ARG CA C 54.702 0.000 . 86 10 10 ARG CB C 28.428 0.004 . 87 10 10 ARG CG C 26.887 0.003 . 88 10 10 ARG CD C 42.862 0.001 . 89 10 10 ARG N N 113.941 0.000 . 90 11 11 MET H H 7.632 0.000 . 91 11 11 MET HA H 3.895 0.000 . 92 11 11 MET HB2 H 2.295 0.000 . 93 11 11 MET HB3 H 2.060 0.000 . 94 11 11 MET HG2 H 2.674 0.000 . 95 11 11 MET HG3 H 2.234 0.000 . 96 11 11 MET CA C 58.854 0.000 . 97 11 11 MET CB C 32.212 0.027 . 98 11 11 MET CG C 30.352 0.001 . 99 11 11 MET N N 114.466 0.000 . 100 12 12 ASP H H 8.462 0.000 . 101 12 12 ASP HA H 4.800 0.000 . 102 12 12 ASP HB2 H 2.878 0.000 . 103 12 12 ASP HB3 H 2.501 0.000 . 104 12 12 ASP CA C 54.008 0.000 . 105 12 12 ASP CB C 40.671 0.008 . 106 12 12 ASP N N 117.689 0.000 . 107 13 13 VAL H H 7.748 0.000 . 108 13 13 VAL HA H 4.342 0.000 . 109 13 13 VAL HB H 2.288 0.000 . 110 13 13 VAL HG1 H 1.072 0.000 . 111 13 13 VAL HG2 H 0.972 0.000 . 112 13 13 VAL CA C 60.200 0.000 . 113 13 13 VAL CB C 32.423 0.000 . 114 13 13 VAL CG1 C 21.037 0.000 . 115 13 13 VAL CG2 C 20.891 0.000 . 116 13 13 VAL N N 125.461 0.000 . 117 14 14 PRO HA H 4.129 0.000 . 118 14 14 PRO HB2 H 2.403 0.000 . 119 14 14 PRO HB3 H 2.019 0.000 . 120 14 14 PRO HG2 H 2.205 0.000 . 121 14 14 PRO HG3 H 2.018 0.000 . 122 14 14 PRO HD2 H 4.251 0.000 . 123 14 14 PRO HD3 H 3.879 0.930 . 124 14 14 PRO CA C 66.268 0.000 . 125 14 14 PRO CB C 32.110 0.004 . 126 14 14 PRO CG C 27.555 0.000 . 127 14 14 PRO CD C 50.825 0.002 . 128 15 15 ILE HB H 2.234 0.000 . 129 15 15 ILE HG12 H 1.459 0.000 . 130 15 15 ILE HG13 H 1.287 0.000 . 131 15 15 ILE HG2 H 0.964 0.000 . 132 15 15 ILE HD1 H 0.904 0.000 . 133 15 15 ILE CB C 36.529 0.000 . 134 15 15 ILE CG1 C 27.880 0.003 . 135 15 15 ILE CG2 C 17.548 0.000 . 136 15 15 ILE CD1 C 13.300 0.000 . 137 17 17 LYS HA H 3.907 0.000 . 138 17 17 LYS HB2 H 1.898 0.000 . 139 17 17 LYS HB3 H 1.898 0.000 . 140 17 17 LYS HG2 H 1.479 0.000 . 141 17 17 LYS HG3 H 1.479 0.000 . 142 17 17 LYS HD2 H 1.702 0.000 . 143 17 17 LYS HD3 H 1.702 0.000 . 144 17 17 LYS HE2 H 2.976 0.000 . 145 17 17 LYS HE3 H 2.881 0.000 . 146 17 17 LYS CA C 60.190 0.000 . 147 17 17 LYS CB C 32.142 0.000 . 148 17 17 LYS CG C 24.112 0.000 . 149 17 17 LYS CD C 29.469 0.000 . 150 17 17 LYS CE C 41.597 0.012 . 151 18 18 LYS HA H 4.135 0.000 . 152 18 18 LYS HB2 H 1.881 0.000 . 153 18 18 LYS HB3 H 1.881 0.000 . 154 18 18 LYS HG2 H 1.547 0.000 . 155 18 18 LYS HG3 H 1.441 0.000 . 156 18 18 LYS HD2 H 1.718 0.000 . 157 18 18 LYS HD3 H 1.718 0.000 . 158 18 18 LYS HE2 H 2.999 0.000 . 159 18 18 LYS HE3 H 2.999 0.000 . 160 18 18 LYS CA C 59.253 0.000 . 161 18 18 LYS CB C 31.709 0.000 . 162 18 18 LYS CG C 25.281 0.022 . 163 18 18 LYS CD C 29.019 0.000 . 164 18 18 LYS CE C 41.738 0.000 . 165 19 19 ALA H H 7.871 0.000 . 166 19 19 ALA HA H 4.205 0.000 . 167 19 19 ALA HB H 1.500 0.000 . 168 19 19 ALA CA C 54.380 0.000 . 169 19 19 ALA CB C 17.679 0.000 . 170 19 19 ALA N N 124.057 0.000 . 171 20 20 ALA H H 7.947 0.000 . 172 20 20 ALA HA H 4.226 0.000 . 173 20 20 ALA HB H 1.507 0.000 . 174 20 20 ALA CA C 54.882 0.000 . 175 20 20 ALA CB C 18.167 0.000 . 176 20 20 ALA N N 122.558 0.000 . 177 21 21 GLN H H 7.940 0.000 . 178 21 21 GLN HA H 4.132 0.000 . 179 21 21 GLN HB2 H 2.199 0.000 . 180 21 21 GLN HB3 H 2.199 0.000 . 181 21 21 GLN HG2 H 2.524 0.000 . 182 21 21 GLN HG3 H 2.506 0.000 . 183 21 21 GLN CA C 59.034 0.000 . 184 21 21 GLN CB C 30.447 2.231 . 185 21 21 GLN CG C 32.670 0.000 . 186 21 21 GLN N N 116.553 0.000 . 187 22 22 GLY H H 8.200 0.000 . 188 22 22 GLY HA2 H 3.925 0.000 . 189 22 22 GLY HA3 H 3.857 0.000 . 190 22 22 GLY CA C 47.166 0.003 . 191 22 22 GLY N N 105.487 0.000 . 192 23 23 LEU H H 8.156 0.000 . 193 23 23 LEU HA H 4.251 0.000 . 194 23 23 LEU HB2 H 2.016 0.000 . 195 23 23 LEU HB3 H 1.681 0.000 . 196 23 23 LEU HG H 1.742 0.000 . 197 23 23 LEU HD1 H 0.990 0.000 . 198 23 23 LEU HD2 H 0.964 0.000 . 199 23 23 LEU CA C 57.460 0.000 . 200 23 23 LEU CB C 41.540 0.001 . 201 23 23 LEU CG C 27.092 0.000 . 202 23 23 LEU CD1 C 24.213 0.000 . 203 23 23 LEU CD2 C 23.942 0.000 . 204 23 23 LEU N N 123.645 0.000 . 205 24 24 CYS H H 8.165 0.000 . 206 24 24 CYS HA H 4.564 0.000 . 207 24 24 CYS HB2 H 3.103 0.000 . 208 24 24 CYS HB3 H 2.810 0.000 . 209 24 24 CYS CA C 57.337 0.000 . 210 24 24 CYS CB C 35.923 0.001 . 211 24 24 CYS N N 120.471 0.000 . 212 25 25 ILE H H 8.706 0.000 . 213 25 25 ILE HA H 3.275 0.000 . 214 25 25 ILE HB H 1.954 0.000 . 215 25 25 ILE HG12 H 1.871 0.000 . 216 25 25 ILE HG13 H 1.120 0.000 . 217 25 25 ILE HG2 H 0.965 0.000 . 218 25 25 ILE HD1 H 0.962 0.000 . 219 25 25 ILE CA C 67.202 0.000 . 220 25 25 ILE CB C 38.274 0.000 . 221 25 25 ILE CG1 C 30.739 0.004 . 222 25 25 ILE CG2 C 17.503 0.000 . 223 25 25 ILE CD1 C 13.998 0.000 . 224 25 25 ILE N N 120.932 0.000 . 225 26 26 THR H H 8.531 0.000 . 226 26 26 THR HA H 3.907 0.000 . 227 26 26 THR HB H 4.231 0.000 . 228 26 26 THR HG2 H 1.278 0.000 . 229 26 26 THR CA C 66.867 0.000 . 230 26 26 THR CB C 68.525 0.000 . 231 26 26 THR CG2 C 21.823 0.000 . 232 26 26 THR N N 117.261 0.000 . 233 27 27 SER H H 8.475 0.000 . 234 27 27 SER HA H 4.275 0.000 . 235 27 27 SER HB2 H 4.094 0.000 . 236 27 27 SER HB3 H 3.959 0.000 . 237 27 27 SER CA C 63.139 0.000 . 238 27 27 SER CB C 63.138 0.003 . 239 27 27 SER N N 119.601 0.000 . 240 28 28 CYS H H 8.821 0.000 . 241 28 28 CYS HA H 4.211 0.000 . 242 28 28 CYS HB2 H 2.688 0.000 . 243 28 28 CYS HB3 H 2.578 0.000 . 244 28 28 CYS CA C 58.412 0.000 . 245 28 28 CYS CB C 36.576 0.000 . 246 28 28 CYS N N 120.920 0.000 . 247 29 29 SER H H 8.530 0.000 . 248 29 29 SER HA H 4.757 0.000 . 249 29 29 SER HB2 H 4.109 0.000 . 250 29 29 SER HB3 H 4.095 0.000 . 251 29 29 SER CA C 61.421 0.000 . 252 29 29 SER CB C 62.329 0.001 . 253 29 29 SER N N 119.517 0.000 . 254 30 30 MET H H 7.666 0.000 . 255 30 30 MET HA H 4.399 0.000 . 256 30 30 MET HB2 H 2.856 0.000 . 257 30 30 MET HB3 H 2.694 0.000 . 258 30 30 MET HG2 H 2.292 0.000 . 259 30 30 MET HG3 H 2.292 0.000 . 260 30 30 MET CA C 57.325 0.000 . 261 30 30 MET CB C 32.273 0.001 . 262 30 30 MET CG C 32.189 0.000 . 263 30 30 MET N N 121.318 0.000 . 264 31 31 GLN H H 7.282 0.000 . 265 31 31 GLN HA H 4.508 0.000 . 266 31 31 GLN HB2 H 2.539 0.000 . 267 31 31 GLN HB3 H 1.931 0.000 . 268 31 31 GLN HG2 H 2.519 0.000 . 269 31 31 GLN HG3 H 2.191 0.000 . 270 31 31 GLN CA C 53.156 0.000 . 271 31 31 GLN CB C 27.733 0.001 . 272 31 31 GLN CG C 32.447 0.000 . 273 31 31 GLN N N 116.126 0.000 . 274 32 32 ASN H H 7.908 0.000 . 275 32 32 ASN HA H 4.404 0.000 . 276 32 32 ASN HB2 H 3.181 0.000 . 277 32 32 ASN HB3 H 3.011 0.000 . 278 32 32 ASN CA C 54.199 0.000 . 279 32 32 ASN CB C 36.435 0.013 . 280 32 32 ASN N N 112.224 0.000 . 281 33 33 CYS H H 7.719 0.000 . 282 33 33 CYS HA H 5.277 0.000 . 283 33 33 CYS HB2 H 3.313 0.000 . 284 33 33 CYS HB3 H 2.932 0.000 . 285 33 33 CYS CA C 55.823 0.000 . 286 33 33 CYS CB C 46.612 0.001 . 287 33 33 CYS N N 115.131 0.000 . 288 34 34 GLY H H 8.325 0.000 . 289 34 34 GLY HA2 H 3.939 0.000 . 290 34 34 GLY HA3 H 3.767 0.000 . 291 34 34 GLY CA C 46.837 0.018 . 292 34 34 GLY N N 110.492 0.000 . 293 35 35 THR H H 7.816 0.000 . 294 35 35 THR HA H 4.546 0.000 . 295 35 35 THR HB H 4.296 0.000 . 296 35 35 THR HG2 H 0.930 0.000 . 297 35 35 THR CA C 60.892 0.000 . 298 35 35 THR CB C 68.015 0.000 . 299 35 35 THR CG2 C 19.295 0.000 . 300 35 35 THR N N 110.945 0.000 . 301 36 36 GLY H H 8.050 0.000 . 302 36 36 GLY HA2 H 5.303 0.000 . 303 36 36 GLY HA3 H 4.062 0.000 . 304 36 36 GLY CA C 46.135 0.004 . 305 36 36 GLY N N 107.820 0.000 . 306 37 37 SER H H 9.371 0.000 . 307 37 37 SER HA H 4.674 0.000 . 308 37 37 SER HB2 H 3.790 0.000 . 309 37 37 SER HB3 H 3.790 0.000 . 310 37 37 SER CA C 57.469 0.000 . 311 37 37 SER CB C 66.676 0.000 . 312 37 37 SER N N 113.524 0.000 . 313 38 38 CYS H H 9.087 0.000 . 314 38 38 CYS HA H 5.497 0.000 . 315 38 38 CYS HB2 H 3.611 0.000 . 316 38 38 CYS HB3 H 2.879 0.000 . 317 38 38 CYS CA C 53.877 0.000 . 318 38 38 CYS CB C 38.073 0.010 . 319 38 38 CYS N N 123.768 0.000 . 320 39 39 LYS H H 9.407 0.000 . 321 39 39 LYS HA H 4.659 0.000 . 322 39 39 LYS HB2 H 1.835 0.000 . 323 39 39 LYS HB3 H 1.568 0.000 . 324 39 39 LYS HG2 H 1.407 0.000 . 325 39 39 LYS HG3 H 1.407 0.000 . 326 39 39 LYS HD2 H 1.776 0.000 . 327 39 39 LYS HD3 H 1.684 0.000 . 328 39 39 LYS HE2 H 3.028 0.000 . 329 39 39 LYS HE3 H 2.917 0.000 . 330 39 39 LYS CA C 53.768 0.000 . 331 39 39 LYS CB C 36.978 0.004 . 332 39 39 LYS CG C 24.458 0.000 . 333 39 39 LYS CD C 28.702 0.003 . 334 39 39 LYS CE C 41.941 0.009 . 335 39 39 LYS N N 124.525 0.000 . 336 40 40 LYS H H 8.759 0.000 . 337 40 40 LYS HA H 4.615 0.000 . 338 40 40 LYS HB2 H 1.797 0.000 . 339 40 40 LYS HB3 H 1.345 0.000 . 340 40 40 LYS HG2 H 1.105 0.000 . 341 40 40 LYS HG3 H 1.105 0.000 . 342 40 40 LYS HD2 H 1.455 0.000 . 343 40 40 LYS HD3 H 1.372 0.000 . 344 40 40 LYS HE2 H 2.885 0.000 . 345 40 40 LYS HE3 H 2.885 0.000 . 346 40 40 LYS CA C 54.861 0.000 . 347 40 40 LYS CB C 32.501 0.006 . 348 40 40 LYS CG C 25.036 0.000 . 349 40 40 LYS CD C 28.460 0.001 . 350 40 40 LYS CE C 41.609 0.000 . 351 40 40 LYS N N 120.658 0.000 . 352 41 41 ARG H H 8.282 0.000 . 353 41 41 ARG HA H 4.636 0.000 . 354 41 41 ARG HB2 H 1.783 0.000 . 355 41 41 ARG HB3 H 1.783 0.000 . 356 41 41 ARG HG2 H 1.522 0.000 . 357 41 41 ARG HG3 H 1.400 0.000 . 358 41 41 ARG HD2 H 3.213 0.000 . 359 41 41 ARG HD3 H 3.111 0.000 . 360 41 41 ARG CA C 54.193 0.000 . 361 41 41 ARG CB C 31.684 0.000 . 362 41 41 ARG CG C 27.104 0.008 . 363 41 41 ARG CD C 43.286 0.000 . 364 41 41 ARG N N 124.828 0.000 . 365 42 42 SER H H 9.592 0.000 . 366 42 42 SER HA H 4.017 0.000 . 367 42 42 SER HB2 H 4.108 0.000 . 368 42 42 SER HB3 H 3.870 0.000 . 369 42 42 SER CA C 58.430 0.000 . 370 42 42 SER CB C 61.632 0.010 . 371 42 42 SER N N 123.186 0.000 . 372 43 43 GLY H H 8.584 0.000 . 373 43 43 GLY HA2 H 4.199 0.000 . 374 43 43 GLY HA3 H 3.539 0.000 . 375 43 43 GLY CA C 44.844 0.000 . 376 43 43 GLY N N 103.297 0.000 . 377 44 44 ARG H H 7.781 0.000 . 378 44 44 ARG HA H 4.972 0.000 . 379 44 44 ARG HB2 H 1.796 0.000 . 380 44 44 ARG HB3 H 1.760 0.000 . 381 44 44 ARG HG2 H 1.602 0.000 . 382 44 44 ARG HG3 H 1.556 0.000 . 383 44 44 ARG HD2 H 3.095 0.000 . 384 44 44 ARG HD3 H 3.095 0.000 . 385 44 44 ARG CA C 52.943 0.000 . 386 44 44 ARG CB C 31.739 0.003 . 387 44 44 ARG CG C 26.499 0.000 . 388 44 44 ARG CD C 43.181 0.000 . 389 44 44 ARG N N 120.269 0.000 . 390 45 45 PRO HA H 4.413 0.000 . 391 45 45 PRO HB2 H 2.039 0.000 . 392 45 45 PRO HB3 H 1.669 0.000 . 393 45 45 PRO HG2 H 2.184 0.000 . 394 45 45 PRO HG3 H 1.851 0.000 . 395 45 45 PRO HD2 H 4.033 0.000 . 396 45 45 PRO HD3 H 3.748 0.000 . 397 45 45 PRO CA C 64.032 0.000 . 398 45 45 PRO CB C 32.825 0.003 . 399 45 45 PRO CG C 27.747 0.004 . 400 45 45 PRO CD C 51.505 0.002 . 401 46 46 THR H H 9.188 0.000 . 402 46 46 THR HA H 4.425 0.000 . 403 46 46 THR HB H 3.857 0.000 . 404 46 46 THR HG2 H 1.110 0.000 . 405 46 46 THR CA C 62.115 0.000 . 406 46 46 THR CB C 72.624 0.000 . 407 46 46 THR CG2 C 20.225 0.000 . 408 46 46 THR N N 122.211 0.000 . 409 47 47 CYS H H 9.067 0.000 . 410 47 47 CYS HA H 5.044 0.000 . 411 47 47 CYS HB2 H 3.220 0.000 . 412 47 47 CYS HB3 H 2.629 0.000 . 413 47 47 CYS CA C 55.274 0.000 . 414 47 47 CYS CB C 35.344 0.001 . 415 47 47 CYS N N 126.771 0.000 . 416 48 48 VAL H H 8.992 0.000 . 417 48 48 VAL HA H 4.105 0.000 . 418 48 48 VAL HB H 2.001 0.000 . 419 48 48 VAL HG1 H 0.547 0.000 . 420 48 48 VAL HG2 H 0.770 0.000 . 421 48 48 VAL CA C 61.637 0.000 . 422 48 48 VAL CB C 33.156 0.000 . 423 48 48 VAL CG1 C 21.821 0.000 . 424 48 48 VAL CG2 C 21.864 0.000 . 425 48 48 VAL N N 133.029 0.000 . 426 49 49 CYS H H 8.559 0.000 . 427 49 49 CYS HA H 5.426 0.000 . 428 49 49 CYS HB2 H 3.088 0.000 . 429 49 49 CYS HB3 H 2.589 0.000 . 430 49 49 CYS CA C 51.827 0.000 . 431 49 49 CYS CB C 38.254 0.001 . 432 49 49 CYS N N 122.563 0.000 . 433 50 50 TYR H H 8.389 0.000 . 434 50 50 TYR HA H 4.764 0.000 . 435 50 50 TYR HB2 H 3.125 0.000 . 436 50 50 TYR HB3 H 2.468 0.000 . 437 50 50 TYR HD1 H 6.987 0.000 . 438 50 50 TYR HD2 H 6.987 0.000 . 439 50 50 TYR HE1 H 6.660 0.000 . 440 50 50 TYR HE2 H 6.660 0.000 . 441 50 50 TYR CA C 56.724 0.000 . 442 50 50 TYR CB C 41.903 0.007 . 443 50 50 TYR CD1 C 133.209 0.000 . 444 50 50 TYR CD2 C 133.209 0.000 . 445 50 50 TYR CE1 C 118.553 0.000 . 446 50 50 TYR CE2 C 118.553 0.000 . 447 50 50 TYR N N 117.902 0.000 . 448 51 51 ARG H H 9.052 0.000 . 449 51 51 ARG HA H 3.996 0.000 . 450 51 51 ARG HB2 H 1.979 0.000 . 451 51 51 ARG HB3 H 1.899 0.000 . 452 51 51 ARG HG2 H 1.606 0.000 . 453 51 51 ARG HG3 H 1.606 0.000 . 454 51 51 ARG HD2 H 3.224 0.000 . 455 51 51 ARG HD3 H 3.165 0.000 . 456 51 51 ARG CA C 56.743 0.000 . 457 51 51 ARG CB C 27.093 0.002 . 458 51 51 ARG CG C 27.871 0.000 . 459 51 51 ARG CD C 43.745 0.002 . 460 51 51 ARG N N 116.531 0.000 . 461 52 52 CYS H H 8.716 0.000 . 462 52 52 CYS HA H 5.035 0.000 . 463 52 52 CYS HB2 H 3.323 0.000 . 464 52 52 CYS HB3 H 2.754 0.000 . 465 52 52 CYS CA C 56.548 0.000 . 466 52 52 CYS CB C 42.816 0.002 . 467 52 52 CYS N N 119.604 0.000 . 468 53 53 ALA H H 8.375 0.000 . 469 53 53 ALA HA H 4.223 0.000 . 470 53 53 ALA HB H 1.495 0.000 . 471 53 53 ALA CA C 54.149 0.000 . 472 53 53 ALA CB C 18.786 0.000 . 473 53 53 ALA N N 124.875 0.000 . 474 54 54 ASN H H 8.595 0.000 . 475 54 54 ASN HA H 4.557 0.000 . 476 54 54 ASN HB2 H 2.885 0.000 . 477 54 54 ASN HB3 H 2.885 0.000 . 478 54 54 ASN CA C 53.223 0.000 . 479 54 54 ASN CB C 37.575 0.000 . 480 54 54 ASN N N 115.179 0.000 . 481 55 55 GLY H H 8.171 0.000 . 482 55 55 GLY HA2 H 4.151 0.000 . 483 55 55 GLY HA3 H 3.799 0.000 . 484 55 55 GLY CA C 45.260 0.005 . 485 55 55 GLY N N 107.500 0.000 . 486 56 56 GLY H H 7.847 0.000 . 487 56 56 GLY HA2 H 4.129 0.000 . 488 56 56 GLY HA3 H 3.759 0.000 . 489 56 56 GLY CA C 44.846 0.006 . 490 56 56 GLY N N 108.390 0.000 . 491 57 57 GLY H H 8.151 0.000 . 492 57 57 GLY HA2 H 4.199 0.000 . 493 57 57 GLY HA3 H 3.932 0.000 . 494 57 57 GLY CA C 45.249 0.012 . 495 57 57 GLY N N 107.256 0.000 . 496 58 58 ASP H H 7.740 0.000 . 497 58 58 ASP HA H 4.111 0.000 . 498 58 58 ASP HB2 H 2.954 0.000 . 499 58 58 ASP HB3 H 2.446 0.000 . 500 58 58 ASP CA C 54.174 0.000 . 501 58 58 ASP CB C 40.645 0.012 . 502 58 58 ASP N N 120.757 0.000 . 503 59 59 ILE H H 7.885 0.000 . 504 59 59 ILE HB H 1.534 0.000 . 505 59 59 ILE HG12 H 1.283 0.000 . 506 59 59 ILE HG13 H 0.903 0.000 . 507 59 59 ILE HG2 H 0.849 0.000 . 508 59 59 ILE HD1 H 0.719 0.000 . 509 59 59 ILE CA C 31.017 26.452 . 510 59 59 ILE CB C 41.704 0.000 . 511 59 59 ILE CG1 C 27.117 0.004 . 512 59 59 ILE CG2 C 16.946 0.000 . 513 59 59 ILE CD1 C 13.521 0.000 . 514 59 59 ILE N N 121.142 0.000 . 515 60 60 PRO HA H 4.615 0.000 . 516 60 60 PRO HB2 H 2.209 0.000 . 517 60 60 PRO HB3 H 1.916 0.000 . 518 60 60 PRO HG2 H 2.157 0.000 . 519 60 60 PRO HG3 H 1.755 0.000 . 520 60 60 PRO HD2 H 3.900 0.000 . 521 60 60 PRO HD3 H 3.641 0.000 . 522 60 60 PRO CA C 62.799 0.000 . 523 60 60 PRO CB C 32.241 0.008 . 524 60 60 PRO CG C 28.196 0.000 . 525 60 60 PRO CD C 51.249 0.001 . 526 61 61 LEU H H 8.781 0.000 . 527 61 61 LEU HA H 4.022 0.000 . 528 61 61 LEU HD1 H 0.966 0.000 . 529 61 61 LEU HD2 H 0.823 0.000 . 530 61 61 LEU CA C 57.663 0.000 . 531 61 61 LEU CD1 C 25.543 0.000 . 532 61 61 LEU CD2 C 22.855 0.000 . 533 61 61 LEU N N 125.853 0.000 . 534 62 62 GLY H H 9.049 0.000 . 535 62 62 GLY HA2 H 3.881 0.000 . 536 62 62 GLY HA3 H 3.763 0.000 . 537 62 62 GLY CA C 46.358 0.008 . 538 62 62 GLY N N 105.121 0.000 . 539 63 63 ALA H H 7.758 0.000 . 540 63 63 ALA HA H 4.297 0.000 . 541 63 63 ALA HB H 1.434 0.000 . 542 63 63 ALA CA C 52.959 0.000 . 543 63 63 ALA CB C 18.571 0.000 . 544 63 63 ALA N N 121.699 0.000 . 545 64 64 LEU H H 7.741 0.000 . 546 64 64 LEU HA H 4.215 0.000 . 547 64 64 LEU HB2 H 1.909 0.000 . 548 64 64 LEU HB3 H 1.573 0.000 . 549 64 64 LEU HD1 H 0.914 0.000 . 550 64 64 LEU HD2 H 0.889 0.000 . 551 64 64 LEU CA C 55.836 0.000 . 552 64 64 LEU CB C 42.703 0.002 . 553 64 64 LEU CD1 C 26.515 0.000 . 554 64 64 LEU CD2 C 23.405 0.000 . 555 64 64 LEU N N 119.527 0.000 . 556 65 65 ILE H H 7.520 0.000 . 557 65 65 ILE HA H 3.969 0.000 . 558 65 65 ILE HB H 1.825 0.000 . 559 65 65 ILE HG12 H 1.455 0.000 . 560 65 65 ILE HG13 H 1.179 0.000 . 561 65 65 ILE HG2 H 0.872 0.000 . 562 65 65 ILE HD1 H 0.808 0.000 . 563 65 65 ILE CA C 61.835 0.000 . 564 65 65 ILE CB C 38.581 0.000 . 565 65 65 ILE CG1 C 27.358 0.001 . 566 65 65 ILE CG2 C 17.318 0.000 . 567 65 65 ILE CD1 C 13.231 0.000 . 568 65 65 ILE N N 117.719 0.000 . 569 66 66 LYS H H 7.987 0.000 . 570 66 66 LYS HA H 4.283 0.000 . 571 66 66 LYS HB2 H 1.844 0.000 . 572 66 66 LYS HB3 H 1.784 0.000 . 573 66 66 LYS HG2 H 1.459 0.000 . 574 66 66 LYS HG3 H 1.403 0.000 . 575 66 66 LYS HD2 H 1.669 0.000 . 576 66 66 LYS HD3 H 1.669 0.000 . 577 66 66 LYS HE2 H 2.975 0.000 . 578 66 66 LYS HE3 H 2.975 0.000 . 579 66 66 LYS CA C 56.230 0.000 . 580 66 66 LYS CB C 32.681 0.000 . 581 66 66 LYS CG C 24.739 0.000 . 582 66 66 LYS CD C 28.927 0.000 . 583 66 66 LYS CE C 41.777 0.000 . 584 66 66 LYS N N 123.746 0.000 . 585 67 67 ARG H H 8.241 0.000 . 586 67 67 ARG HA H 4.351 0.000 . 587 67 67 ARG HB2 H 1.896 0.000 . 588 67 67 ARG HB3 H 1.797 0.000 . 589 67 67 ARG HG2 H 1.696 0.000 . 590 67 67 ARG HG3 H 1.661 0.000 . 591 67 67 ARG HD2 H 3.192 0.000 . 592 67 67 ARG HD3 H 3.192 0.000 . 593 67 67 ARG CA C 55.974 0.000 . 594 67 67 ARG CB C 30.905 0.001 . 595 67 67 ARG CG C 26.904 0.006 . 596 67 67 ARG CD C 43.263 0.000 . 597 67 67 ARG N N 123.006 0.000 . 598 68 68 GLY H H 7.991 0.000 . 599 68 68 GLY HA2 H 3.743 0.000 . 600 68 68 GLY HA3 H 3.743 0.000 . 601 68 68 GLY CA C 45.975 0.000 . 602 68 68 GLY N N 116.048 0.000 . stop_ save_