data_19840 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ToxB ; _BMRB_accession_number 19840 _BMRB_flat_file_name bmr19840.str _Entry_type original _Submission_date 2014-03-06 _Accession_date 2014-03-06 _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 Nyarko Afua . . 2 Singarapu Kiran . . 3 Figueroa Melania . . 4 Manning Viola . . 5 Pandelova Iovanna . . 6 Wolpert Thomas . . 7 Ciuffetti Lynda . . 8 Barbar Elisar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 320 "13C chemical shifts" 186 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-29 update BMRB 'update entry citation' 2014-08-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structures of Pyrenophora tritici-repentis ToxB and Its Inactive Homolog Reveal Potential Determinants of Toxin Activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25063993 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nyarko Afua . . 2 Singarapu Kiran K. . 3 Figueroa Melania . . 4 Manning Viola A. . 5 Pandelova Iovanna . . 6 Wolpert Thomas J. . 7 Ciuffetti Lynda M. . 8 Barbar Elisar . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 37 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25946 _Page_last 25956 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ToxB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ToxB $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6546.450 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; NCVANILNINEAVIATGCVP AGGELRIFVGSSHSYLIKAT SSCGLSLTNQVFINGESVQS GGRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 CYS 3 3 VAL 4 4 ALA 5 5 ASN 6 6 ILE 7 7 LEU 8 8 ASN 9 9 ILE 10 10 ASN 11 11 GLU 12 12 ALA 13 13 VAL 14 14 ILE 15 15 ALA 16 16 THR 17 17 GLY 18 18 CYS 19 19 VAL 20 20 PRO 21 21 ALA 22 22 GLY 23 23 GLY 24 24 GLU 25 25 LEU 26 26 ARG 27 27 ILE 28 28 PHE 29 29 VAL 30 30 GLY 31 31 SER 32 32 SER 33 33 HIS 34 34 SER 35 35 TYR 36 36 LEU 37 37 ILE 38 38 LYS 39 39 ALA 40 40 THR 41 41 SER 42 42 SER 43 43 CYS 44 44 GLY 45 45 LEU 46 46 SER 47 47 LEU 48 48 THR 49 49 ASN 50 50 GLN 51 51 VAL 52 52 PHE 53 53 ILE 54 54 ASN 55 55 GLY 56 56 GLU 57 57 SER 58 58 VAL 59 59 GLN 60 60 SER 61 61 GLY 62 62 GLY 63 63 ARG 64 64 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2MM0 "Solution Structures Of Active Ptr Toxb And Its Inactive Homolog Highlight Protein Dynamics As A Modulator Of Toxin Activity" 100.00 64 100.00 100.00 5.59e-36 GB AAK31287 "host-selective toxin protein precursor [Pyrenophora tritici-repentis]" 100.00 87 100.00 100.00 1.10e-36 GB AAN39056 "ToxB [Pyrenophora tritici-repentis]" 100.00 87 100.00 100.00 1.10e-36 GB AAO49371 "ToxB [Pyrenophora tritici-repentis]" 100.00 87 100.00 100.00 1.10e-36 GB AAO49373 "ToxB [Pyrenophora tritici-repentis]" 100.00 79 100.00 100.00 1.57e-36 GB AAO49374 "ToxB, partial [Pyrenophora tritici-repentis]" 100.00 79 100.00 100.00 1.57e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Bread wheat' 4565 Eukaryota Viridiplantae Triticum aestivum 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 'recombinant technology' . Pichia pastoris . pCM11 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 D2O 10 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' $entity 0.8 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 10 . mM pH 6.0 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D HNCACB' 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 ToxB _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 ASN HA H 4.374 0.003 1 2 1 1 ASN HB2 H 2.803 0.005 2 3 1 1 ASN HB3 H 2.779 0.003 2 4 1 1 ASN CA C 53.430 0.000 1 5 1 1 ASN CB C 39.840 0.000 1 6 2 2 CYS H H 9.003 0.001 1 7 2 2 CYS HA H 5.082 0.006 1 8 2 2 CYS HB2 H 2.501 0.009 2 9 2 2 CYS HB3 H 3.242 0.006 2 10 2 2 CYS CA C 53.264 0.000 1 11 2 2 CYS CB C 39.218 0.000 1 12 2 2 CYS N N 119.737 0.000 1 13 3 3 VAL H H 8.647 0.000 1 14 3 3 VAL HA H 4.177 0.006 1 15 3 3 VAL HB H 1.461 0.008 1 16 3 3 VAL HG1 H 0.712 0.009 2 17 3 3 VAL HG2 H 0.668 0.008 2 18 3 3 VAL CA C 64.132 0.000 1 19 3 3 VAL CB C 31.608 0.000 1 20 3 3 VAL CG1 C 21.009 0.000 2 21 3 3 VAL CG2 C 23.054 0.000 2 22 3 3 VAL N N 126.716 0.000 1 23 4 4 ALA H H 9.282 0.002 1 24 4 4 ALA HA H 4.773 0.007 1 25 4 4 ALA HB H 1.069 0.009 1 26 4 4 ALA CA C 49.964 0.000 1 27 4 4 ALA CB C 22.047 0.000 1 28 4 4 ALA N N 134.327 0.000 1 29 5 5 ASN H H 8.760 0.000 1 30 5 5 ASN HA H 5.516 0.010 1 31 5 5 ASN HB2 H 2.407 0.008 2 32 5 5 ASN HB3 H 2.723 0.006 2 33 5 5 ASN HD21 H 6.857 0.003 2 34 5 5 ASN HD22 H 7.690 0.002 2 35 5 5 ASN CA C 50.853 0.000 1 36 5 5 ASN CB C 40.194 0.000 1 37 5 5 ASN N N 119.560 0.000 1 38 5 5 ASN ND2 N 111.393 0.000 2 39 6 6 ILE H H 9.093 0.006 1 40 6 6 ILE HA H 4.961 0.006 1 41 6 6 ILE HB H 2.079 0.006 1 42 6 6 ILE HG12 H 1.516 0.007 2 43 6 6 ILE HG13 H 1.246 0.004 2 44 6 6 ILE HG2 H 1.059 0.006 1 45 6 6 ILE HD1 H 0.736 0.007 1 46 6 6 ILE CA C 57.398 0.000 1 47 6 6 ILE CB C 35.561 0.000 1 48 6 6 ILE CG1 C 27.024 0.000 1 49 6 6 ILE CG2 C 17.108 0.000 1 50 6 6 ILE CD1 C 9.227 0.000 1 51 6 6 ILE N N 123.118 0.000 1 52 7 7 LEU H H 8.896 0.005 1 53 7 7 LEU HA H 5.399 0.008 1 54 7 7 LEU HB2 H 1.251 0.007 2 55 7 7 LEU HB3 H 1.541 0.007 2 56 7 7 LEU HG H 1.312 0.007 1 57 7 7 LEU HD1 H 0.612 0.006 2 58 7 7 LEU HD2 H 0.504 0.007 2 59 7 7 LEU CA C 52.382 0.000 1 60 7 7 LEU CB C 44.218 0.000 1 61 7 7 LEU CG C 27.879 0.000 1 62 7 7 LEU CD1 C 25.500 0.000 2 63 7 7 LEU CD2 C 24.100 0.000 2 64 7 7 LEU N N 128.607 0.000 1 65 8 8 ASN H H 8.341 0.003 1 66 8 8 ASN HA H 4.847 0.008 1 67 8 8 ASN HB2 H 3.020 0.020 2 68 8 8 ASN HB3 H 3.651 0.011 2 69 8 8 ASN HD21 H 7.310 0.001 2 70 8 8 ASN HD22 H 7.695 0.003 2 71 8 8 ASN CA C 50.359 0.000 1 72 8 8 ASN CB C 39.476 0.000 1 73 8 8 ASN N N 114.552 0.000 1 74 8 8 ASN ND2 N 111.740 0.000 1 75 9 9 ILE H H 8.713 0.002 1 76 9 9 ILE HA H 4.013 0.008 1 77 9 9 ILE HB H 1.918 0.009 1 78 9 9 ILE HG12 H 1.583 0.004 2 79 9 9 ILE HG13 H 1.341 0.005 2 80 9 9 ILE HG2 H 0.873 0.009 1 81 9 9 ILE HD1 H 0.904 0.005 1 82 9 9 ILE CA C 63.509 0.000 1 83 9 9 ILE CB C 38.538 0.000 1 84 9 9 ILE CG1 C 28.932 0.000 1 85 9 9 ILE CG2 C 16.305 0.000 1 86 9 9 ILE CD1 C 14.108 0.000 1 87 9 9 ILE N N 120.261 0.000 1 88 10 10 ASN H H 7.242 0.003 1 89 10 10 ASN HA H 4.897 0.008 1 90 10 10 ASN HB2 H 2.506 0.009 2 91 10 10 ASN HB3 H 3.043 0.008 2 92 10 10 ASN CA C 52.939 0.000 1 93 10 10 ASN CB C 38.741 0.000 1 94 10 10 ASN N N 117.798 0.000 1 95 11 11 GLU H H 8.242 0.001 1 96 11 11 GLU HA H 3.548 0.005 1 97 11 11 GLU HB2 H 2.210 0.006 2 98 11 11 GLU HB3 H 2.306 0.003 2 99 11 11 GLU HG2 H 2.115 0.005 2 100 11 11 GLU HG3 H 1.992 0.008 2 101 11 11 GLU CA C 58.111 0.000 1 102 11 11 GLU CB C 25.932 0.000 1 103 11 11 GLU CG C 36.608 0.000 1 104 11 11 GLU N N 112.166 0.000 1 105 12 12 ALA H H 7.798 0.005 1 106 12 12 ALA HA H 4.502 0.010 1 107 12 12 ALA HB H 1.246 0.007 1 108 12 12 ALA CA C 50.413 0.000 1 109 12 12 ALA CB C 19.623 0.000 1 110 12 12 ALA N N 121.641 0.000 1 111 13 13 VAL H H 8.512 0.000 1 112 13 13 VAL HA H 4.076 0.008 1 113 13 13 VAL HB H 1.915 0.003 1 114 13 13 VAL HG1 H 0.802 0.008 2 115 13 13 VAL HG2 H 0.869 0.008 2 116 13 13 VAL CA C 63.484 0.000 1 117 13 13 VAL CB C 31.277 0.000 1 118 13 13 VAL CG1 C 21.513 0.000 1 119 13 13 VAL CG2 C 21.500 0.000 1 120 13 13 VAL N N 121.315 0.000 1 121 14 14 ILE H H 9.293 0.003 1 122 14 14 ILE HA H 4.635 0.006 1 123 14 14 ILE HB H 2.104 0.000 1 124 14 14 ILE HG12 H 1.016 0.005 2 125 14 14 ILE HG13 H 1.105 0.006 2 126 14 14 ILE HG2 H 0.945 0.010 1 127 14 14 ILE HD1 H 0.850 0.005 1 128 14 14 ILE CA C 61.188 0.000 1 129 14 14 ILE CB C 39.644 0.000 1 130 14 14 ILE CG1 C 25.374 0.000 1 131 14 14 ILE CG2 C 18.279 0.000 1 132 14 14 ILE CD1 C 14.850 0.000 1 133 14 14 ILE N N 121.921 0.000 1 134 15 15 ALA H H 7.941 0.001 1 135 15 15 ALA HA H 4.624 0.006 1 136 15 15 ALA HB H 1.441 0.008 1 137 15 15 ALA CA C 52.546 0.000 1 138 15 15 ALA CB C 22.693 0.000 1 139 15 15 ALA N N 123.193 0.000 1 140 16 16 THR H H 8.582 0.000 1 141 16 16 THR HA H 5.738 0.005 1 142 16 16 THR HB H 3.980 0.007 1 143 16 16 THR HG2 H 1.071 0.006 1 144 16 16 THR CA C 60.046 0.000 1 145 16 16 THR CB C 70.929 0.000 1 146 16 16 THR CG2 C 19.407 0.000 1 147 16 16 THR N N 114.723 0.000 1 148 17 17 GLY H H 8.576 0.000 1 149 17 17 GLY HA2 H 3.536 0.007 1 150 17 17 GLY HA3 H 4.392 0.009 1 151 17 17 GLY CA C 45.095 0.000 1 152 17 17 GLY N N 111.166 0.000 1 153 18 18 CYS H H 8.622 0.000 1 154 18 18 CYS HA H 4.930 0.012 1 155 18 18 CYS HB2 H 2.897 0.006 2 156 18 18 CYS HB3 H 2.909 0.007 2 157 18 18 CYS CA C 53.999 0.000 1 158 18 18 CYS CB C 39.899 0.000 1 159 18 18 CYS N N 121.493 0.000 1 160 19 19 VAL H H 9.414 0.001 1 161 19 19 VAL HA H 4.019 0.005 1 162 19 19 VAL HB H 1.834 0.007 1 163 19 19 VAL HG1 H 0.858 0.011 2 164 19 19 VAL HG2 H 0.864 0.005 2 165 19 19 VAL CA C 59.537 0.000 1 166 19 19 VAL CB C 33.825 0.000 1 167 19 19 VAL CG1 C 21.776 0.000 2 168 19 19 VAL CG2 C 21.325 0.000 2 169 19 19 VAL N N 131.185 0.000 1 170 20 20 PRO HA H 4.012 0.007 1 171 20 20 PRO HB2 H 1.640 0.006 2 172 20 20 PRO HB3 H 2.257 0.005 2 173 20 20 PRO HG2 H 1.961 0.003 2 174 20 20 PRO HG3 H 2.183 0.005 2 175 20 20 PRO HD2 H 3.916 0.004 2 176 20 20 PRO HD3 H 3.375 0.004 2 177 20 20 PRO CA C 62.492 0.000 1 178 20 20 PRO CB C 31.931 0.000 1 179 20 20 PRO CG C 27.989 0.000 1 180 20 20 PRO CD C 51.287 0.000 1 181 21 21 ALA H H 8.147 0.000 1 182 21 21 ALA HA H 3.907 0.009 1 183 21 21 ALA HB H 1.391 0.006 1 184 21 21 ALA CA C 53.558 0.000 1 185 21 21 ALA CB C 17.717 0.000 1 186 21 21 ALA N N 127.518 0.000 1 187 22 22 GLY H H 7.292 0.003 1 188 22 22 GLY HA2 H 3.758 0.007 2 189 22 22 GLY HA3 H 4.170 0.008 2 190 22 22 GLY CA C 46.038 0.000 1 191 22 22 GLY N N 114.819 0.000 1 192 23 23 GLY H H 8.204 0.001 1 193 23 23 GLY HA2 H 3.523 0.008 2 194 23 23 GLY HA3 H 4.590 0.012 2 195 23 23 GLY CA C 44.366 0.000 1 196 23 23 GLY N N 111.300 0.000 1 197 24 24 GLU H H 8.131 0.000 1 198 24 24 GLU HA H 5.594 0.008 1 199 24 24 GLU HB2 H 1.882 0.006 2 200 24 24 GLU HB3 H 1.637 0.001 2 201 24 24 GLU HG2 H 1.885 0.005 2 202 24 24 GLU HG3 H 1.647 0.002 2 203 24 24 GLU CA C 53.749 0.000 1 204 24 24 GLU CB C 35.193 0.000 1 205 24 24 GLU CG C 34.000 0.000 1 206 24 24 GLU N N 116.771 0.000 1 207 25 25 LEU H H 8.899 0.003 1 208 25 25 LEU HA H 4.465 0.005 1 209 25 25 LEU HB2 H 1.438 0.002 2 210 25 25 LEU HB3 H 1.683 0.001 2 211 25 25 LEU HG H 1.475 0.003 1 212 25 25 LEU HD1 H 1.083 0.007 2 213 25 25 LEU HD2 H 0.783 0.019 2 214 25 25 LEU CA C 54.586 0.000 1 215 25 25 LEU CB C 49.054 0.000 1 216 25 25 LEU CG C 26.828 0.000 1 217 25 25 LEU CD1 C 22.929 0.000 2 218 25 25 LEU CD2 C 27.178 0.000 2 219 25 25 LEU N N 121.029 0.000 1 220 26 26 ARG H H 8.604 0.000 1 221 26 26 ARG HA H 4.864 0.008 1 222 26 26 ARG HB2 H 1.521 0.006 2 223 26 26 ARG HB3 H 1.708 0.005 2 224 26 26 ARG HG2 H 0.566 0.007 2 225 26 26 ARG HG3 H 0.851 0.007 2 226 26 26 ARG HD2 H 2.905 0.004 2 227 26 26 ARG HD3 H 3.059 0.004 2 228 26 26 ARG CA C 55.359 0.000 1 229 26 26 ARG CB C 29.623 0.000 1 230 26 26 ARG CG C 27.135 0.000 1 231 26 26 ARG CD C 42.613 0.000 1 232 26 26 ARG N N 128.131 0.000 1 233 27 27 ILE H H 9.029 0.001 1 234 27 27 ILE HA H 4.202 0.008 1 235 27 27 ILE HB H 1.534 0.007 1 236 27 27 ILE HG12 H 1.607 0.004 2 237 27 27 ILE HG13 H 0.830 0.008 2 238 27 27 ILE HG2 H 0.723 0.001 1 239 27 27 ILE HD1 H 0.698 0.003 1 240 27 27 ILE CA C 60.765 0.000 1 241 27 27 ILE CB C 40.383 0.000 1 242 27 27 ILE CG1 C 27.639 0.000 1 243 27 27 ILE CG2 C 17.233 0.000 1 244 27 27 ILE CD1 C 13.718 0.000 1 245 27 27 ILE N N 129.246 0.000 1 246 28 28 PHE H H 8.885 0.000 1 247 28 28 PHE HA H 3.968 0.007 1 248 28 28 PHE HB2 H 2.926 0.011 2 249 28 28 PHE HB3 H 3.106 0.007 2 250 28 28 PHE HD1 H 7.243 0.004 3 251 28 28 PHE HD2 H 7.243 0.004 3 252 28 28 PHE HE1 H 6.950 0.000 3 253 28 28 PHE HE2 H 6.950 0.000 3 254 28 28 PHE HZ H 6.756 0.000 1 255 28 28 PHE CA C 58.921 0.000 1 256 28 28 PHE CB C 39.444 0.000 1 257 28 28 PHE CD1 C 131.380 0.000 1 258 28 28 PHE CE1 C 130.480 0.000 1 259 28 28 PHE CZ C 129.110 0.000 1 260 28 28 PHE N N 127.383 0.000 1 261 29 29 VAL H H 8.396 0.003 1 262 29 29 VAL HA H 3.887 0.006 1 263 29 29 VAL HG1 H 0.744 0.006 2 264 29 29 VAL HG2 H 0.540 0.002 2 265 29 29 VAL CA C 61.099 0.000 1 266 29 29 VAL CB C 30.194 0.000 1 267 29 29 VAL CG1 C 22.401 0.000 2 268 29 29 VAL CG2 C 20.588 0.000 2 269 29 29 VAL N N 124.164 0.000 1 270 30 30 GLY H H 8.376 0.000 1 271 30 30 GLY HA2 H 3.800 0.006 2 272 30 30 GLY HA3 H 4.025 0.007 2 273 30 30 GLY CA C 46.252 0.000 1 274 30 30 GLY N N 113.336 0.000 1 275 31 31 SER H H 8.290 0.000 1 276 32 32 SER H H 8.344 0.002 1 277 32 32 SER HA H 4.572 0.003 1 278 32 32 SER HB2 H 3.980 0.005 2 279 32 32 SER HB3 H 4.148 0.009 2 280 32 32 SER CA C 59.632 0.000 1 281 32 32 SER CB C 64.882 0.000 1 282 32 32 SER N N 114.602 0.000 1 283 33 33 HIS H H 7.586 0.003 1 284 33 33 HIS HA H 4.881 0.004 1 285 33 33 HIS HB2 H 3.098 0.006 2 286 33 33 HIS HB3 H 3.353 0.007 2 287 33 33 HIS CA C 55.139 0.000 1 288 33 33 HIS CB C 29.454 0.000 1 289 33 33 HIS N N 114.790 0.000 1 290 34 34 SER H H 8.169 0.000 1 291 34 34 SER HA H 4.651 0.009 1 292 34 34 SER HB2 H 2.637 0.010 2 293 34 34 SER HB3 H 2.910 0.006 2 294 34 34 SER CA C 56.296 0.000 1 295 34 34 SER CB C 66.406 0.000 1 296 34 34 SER N N 112.452 0.000 1 297 35 35 TYR H H 8.493 0.000 1 298 35 35 TYR HA H 5.047 0.012 1 299 35 35 TYR HB2 H 2.245 0.007 2 300 35 35 TYR HB3 H 2.711 0.006 2 301 35 35 TYR HD1 H 6.741 0.004 3 302 35 35 TYR HD2 H 6.741 0.004 3 303 35 35 TYR HE1 H 7.111 0.004 3 304 35 35 TYR HE2 H 7.111 0.004 3 305 35 35 TYR CA C 55.601 0.000 1 306 35 35 TYR CB C 43.070 0.000 1 307 35 35 TYR CD1 C 132.540 0.000 1 308 35 35 TYR CE1 C 117.810 0.000 1 309 35 35 TYR N N 116.118 0.000 1 310 36 36 LEU H H 8.476 0.000 1 311 36 36 LEU HA H 4.565 0.005 1 312 36 36 LEU HB2 H 2.044 0.008 2 313 36 36 LEU HB3 H 1.070 0.007 2 314 36 36 LEU HG H 1.201 0.006 1 315 36 36 LEU HD1 H 0.773 0.006 2 316 36 36 LEU HD2 H 0.651 0.005 2 317 36 36 LEU CA C 53.796 0.000 1 318 36 36 LEU CB C 41.810 0.000 1 319 36 36 LEU CG C 26.994 0.000 1 320 36 36 LEU CD1 C 25.384 0.000 2 321 36 36 LEU CD2 C 23.145 0.000 2 322 36 36 LEU N N 125.430 0.000 1 323 37 37 ILE H H 8.512 0.003 1 324 37 37 ILE HA H 4.607 0.006 1 325 37 37 ILE HB H 1.999 0.005 1 326 37 37 ILE HG12 H 1.472 0.004 2 327 37 37 ILE HG13 H 1.191 0.007 2 328 37 37 ILE HG2 H 0.811 0.004 2 329 37 37 ILE HD1 H 0.563 0.007 1 330 37 37 ILE CA C 57.337 0.000 1 331 37 37 ILE CB C 37.601 0.000 1 332 37 37 ILE CG1 C 26.960 0.000 1 333 37 37 ILE CG2 C 19.018 0.000 1 334 37 37 ILE CD1 C 10.532 0.000 1 335 37 37 ILE N N 129.763 0.000 1 336 38 38 LYS H H 8.849 0.001 1 337 38 38 LYS HA H 4.958 0.005 1 338 38 38 LYS HB2 H 1.650 0.006 2 339 38 38 LYS HB3 H 1.671 0.003 2 340 38 38 LYS HG2 H 1.227 0.003 2 341 38 38 LYS HG3 H 1.246 0.000 2 342 38 38 LYS HD2 H 1.487 0.000 2 343 38 38 LYS HD3 H 1.552 0.004 2 344 38 38 LYS HE2 H 2.831 0.010 2 345 38 38 LYS HE3 H 2.837 0.000 2 346 38 38 LYS CA C 54.054 0.000 1 347 38 38 LYS CB C 34.807 0.000 1 348 38 38 LYS CG C 24.678 0.000 1 349 38 38 LYS CD C 29.231 0.000 1 350 38 38 LYS CE C 41.870 0.000 1 351 38 38 LYS N N 125.927 0.000 1 352 39 39 ALA H H 8.498 0.001 1 353 39 39 ALA HA H 5.671 0.008 1 354 39 39 ALA HB H 1.321 0.005 1 355 39 39 ALA CA C 49.202 0.000 1 356 39 39 ALA CB C 23.170 0.000 1 357 39 39 ALA N N 124.260 0.000 1 358 40 40 THR H H 8.996 0.000 1 359 40 40 THR HA H 4.651 0.008 1 360 40 40 THR HB H 4.870 0.009 1 361 40 40 THR HG2 H 1.349 0.009 1 362 40 40 THR CA C 60.482 0.000 1 363 40 40 THR CB C 71.335 0.000 1 364 40 40 THR CG2 C 21.850 0.000 1 365 40 40 THR N N 112.492 0.000 1 366 41 41 SER H H 8.288 0.000 1 367 41 41 SER HB2 H 3.881 0.000 2 368 42 42 SER H H 7.629 0.004 1 369 42 42 SER HA H 4.636 0.008 1 370 42 42 SER HB2 H 3.979 0.008 2 371 42 42 SER HB3 H 3.760 0.005 2 372 42 42 SER CA C 57.101 0.000 1 373 42 42 SER CB C 62.842 0.000 1 374 42 42 SER N N 113.261 0.000 1 375 43 43 CYS H H 8.008 0.002 1 376 43 43 CYS HA H 4.311 0.006 1 377 43 43 CYS HB2 H 3.149 0.011 2 378 43 43 CYS HB3 H 3.695 0.007 2 379 43 43 CYS CA C 54.093 0.000 1 380 43 43 CYS CB C 32.030 0.000 1 381 43 43 CYS N N 111.527 0.000 1 382 44 44 GLY H H 8.222 0.001 1 383 44 44 GLY HA2 H 4.186 0.010 2 384 44 44 GLY HA3 H 3.494 0.011 2 385 44 44 GLY CA C 45.585 0.000 1 386 44 44 GLY N N 107.262 0.000 1 387 45 45 LEU H H 8.684 0.000 1 388 45 45 LEU HA H 5.586 0.006 1 389 45 45 LEU HB2 H 1.036 0.005 2 390 45 45 LEU HB3 H 1.785 0.002 2 391 45 45 LEU HG H 1.855 0.006 1 392 45 45 LEU HD1 H 0.853 0.005 2 393 45 45 LEU HD2 H 0.598 0.009 2 394 45 45 LEU CA C 53.741 0.000 1 395 45 45 LEU CB C 44.311 0.000 1 396 45 45 LEU CG C 26.608 0.000 1 397 45 45 LEU CD1 C 26.215 0.000 2 398 45 45 LEU CD2 C 22.900 0.000 2 399 45 45 LEU N N 127.185 0.000 1 400 46 46 SER H H 8.856 0.000 1 401 46 46 SER HA H 4.595 0.008 1 402 46 46 SER HB2 H 3.856 0.006 2 403 46 46 SER HB3 H 3.839 0.010 2 404 46 46 SER CA C 57.466 0.000 1 405 46 46 SER CB C 65.844 0.000 1 406 46 46 SER N N 114.241 0.000 1 407 47 47 LEU H H 8.482 0.000 1 408 47 47 LEU HA H 4.756 0.006 1 409 47 47 LEU HB2 H 1.211 0.007 2 410 47 47 LEU HB3 H 1.388 0.007 2 411 47 47 LEU HG H 0.992 0.006 1 412 47 47 LEU HD1 H -0.109 0.007 2 413 47 47 LEU HD2 H -0.079 0.005 2 414 47 47 LEU CA C 53.725 0.000 1 415 47 47 LEU CB C 43.078 0.000 1 416 47 47 LEU CG C 26.811 0.000 1 417 47 47 LEU CD1 C 24.202 0.000 2 418 47 47 LEU CD2 C 24.717 0.000 2 419 47 47 LEU N N 120.302 0.000 1 420 48 48 THR H H 8.472 0.003 1 421 48 48 THR HA H 4.211 0.004 1 422 48 48 THR HB H 3.859 0.002 1 423 48 48 THR HG2 H 1.119 0.010 1 424 48 48 THR CA C 63.095 0.000 1 425 48 48 THR CB C 69.170 0.000 1 426 48 48 THR CG2 C 21.440 0.000 1 427 48 48 THR N N 119.533 0.000 1 428 49 49 ASN H H 8.967 0.000 1 429 49 49 ASN HA H 4.511 0.010 1 430 49 49 ASN HB2 H 2.859 0.004 2 431 49 49 ASN HB3 H 2.937 0.004 2 432 49 49 ASN CA C 53.577 0.000 1 433 49 49 ASN CB C 37.381 0.000 1 434 49 49 ASN N N 120.348 0.000 1 435 50 50 GLN H H 7.207 0.000 1 436 50 50 GLN HA H 4.672 0.004 1 437 50 50 GLN HB2 H 2.440 0.008 2 438 50 50 GLN HB3 H 2.220 0.003 2 439 50 50 GLN HG2 H 2.460 0.000 2 440 50 50 GLN HG3 H 1.865 0.006 2 441 50 50 GLN CA C 54.515 0.000 1 442 50 50 GLN CB C 34.947 0.000 1 443 50 50 GLN CG C 34.992 0.000 1 444 50 50 GLN N N 114.907 0.000 1 445 51 51 VAL H H 7.575 0.000 1 446 51 51 VAL HA H 4.430 0.002 1 447 51 51 VAL HB H 2.191 0.006 1 448 51 51 VAL HG1 H 0.904 0.008 2 449 51 51 VAL HG2 H 0.764 0.007 2 450 51 51 VAL CA C 59.441 0.000 1 451 51 51 VAL CB C 34.108 0.000 1 452 51 51 VAL CG1 C 21.293 0.000 2 453 51 51 VAL CG2 C 18.338 0.000 2 454 51 51 VAL N N 112.350 0.000 1 455 52 52 PHE H H 8.221 0.000 1 456 52 52 PHE HA H 4.422 0.007 1 457 52 52 PHE HB2 H 2.653 0.006 2 458 52 52 PHE HB3 H 2.933 0.003 2 459 52 52 PHE HD1 H 6.967 0.002 3 460 52 52 PHE HD2 H 6.967 0.002 3 461 52 52 PHE HE1 H 6.690 0.000 3 462 52 52 PHE HE2 H 6.690 0.000 3 463 52 52 PHE HZ H 6.746 0.000 1 464 52 52 PHE CA C 60.310 0.000 1 465 52 52 PHE CB C 40.650 0.000 1 466 52 52 PHE CD1 C 131.380 0.000 3 467 52 52 PHE CE1 C 130.480 0.000 3 468 52 52 PHE CZ C 129.110 0.000 1 469 52 52 PHE N N 119.853 0.000 1 470 53 53 ILE H H 8.436 0.000 1 471 53 53 ILE HA H 4.688 0.005 1 472 53 53 ILE HB H 1.678 0.005 1 473 53 53 ILE HG12 H 0.955 0.004 2 474 53 53 ILE HG13 H 0.943 0.007 2 475 53 53 ILE HG2 H 0.860 0.004 1 476 53 53 ILE HD1 H 0.159 0.006 1 477 53 53 ILE CA C 59.582 0.000 1 478 53 53 ILE CB C 41.131 0.000 1 479 53 53 ILE CG1 C 25.388 0.000 1 480 53 53 ILE CG2 C 17.909 0.000 1 481 53 53 ILE CD1 C 13.027 0.000 1 482 53 53 ILE N N 116.505 0.000 1 483 54 54 ASN H H 8.889 0.000 1 484 54 54 ASN HA H 4.351 0.005 1 485 54 54 ASN HB2 H 3.063 0.005 2 486 54 54 ASN HB3 H 3.089 0.003 2 487 54 54 ASN CA C 54.129 0.000 1 488 54 54 ASN CB C 37.453 0.000 1 489 54 54 ASN N N 113.329 0.000 1 490 55 55 GLY H H 8.911 0.000 1 491 55 55 GLY HA2 H 3.677 0.007 2 492 55 55 GLY HA3 H 3.906 0.005 2 493 55 55 GLY CA C 46.132 0.000 1 494 55 55 GLY N N 107.928 0.000 1 495 56 56 GLU H H 7.646 0.001 1 496 56 56 GLU HA H 4.590 0.007 1 497 56 56 GLU HB2 H 2.515 0.007 2 498 56 56 GLU HB3 H 2.145 0.006 2 499 56 56 GLU HG2 H 2.507 0.006 2 500 56 56 GLU HG3 H 2.615 0.004 2 501 56 56 GLU CA C 55.616 0.000 1 502 56 56 GLU CB C 30.193 0.000 1 503 56 56 GLU CG C 37.655 0.000 1 504 56 56 GLU N N 119.227 0.000 1 505 57 57 SER H H 7.939 0.002 1 506 57 57 SER HA H 2.577 0.006 1 507 57 57 SER HB2 H 3.402 0.004 2 508 57 57 SER HB3 H 3.429 0.011 2 509 57 57 SER CA C 57.073 0.000 1 510 57 57 SER CB C 64.367 0.000 1 511 57 57 SER N N 109.621 0.000 1 512 58 58 VAL H H 7.721 0.002 1 513 58 58 VAL HA H 5.488 0.003 1 514 58 58 VAL HB H 1.785 0.007 1 515 58 58 VAL HG1 H 0.854 0.005 2 516 58 58 VAL HG2 H 0.874 0.000 2 517 58 58 VAL CA C 57.914 0.000 1 518 58 58 VAL CB C 34.794 0.000 1 519 58 58 VAL CG1 C 19.366 0.000 2 520 58 58 VAL CG2 C 23.264 0.000 2 521 58 58 VAL N N 115.887 0.000 1 522 59 59 GLN H H 9.107 0.003 1 523 59 59 GLN HA H 4.669 0.005 1 524 59 59 GLN HB2 H 1.784 0.005 2 525 59 59 GLN HB3 H 2.010 0.009 2 526 59 59 GLN HG2 H 2.387 0.003 2 527 59 59 GLN HG3 H 2.214 0.004 2 528 59 59 GLN CA C 53.560 0.000 1 529 59 59 GLN CB C 33.889 0.000 1 530 59 59 GLN CG C 33.720 0.000 1 531 59 59 GLN N N 126.845 0.000 1 532 60 60 SER H H 8.959 0.000 1 533 60 60 SER HA H 4.768 0.008 1 534 60 60 SER HB2 H 4.012 0.003 2 535 60 60 SER HB3 H 4.073 0.004 2 536 60 60 SER CA C 58.438 0.000 1 537 60 60 SER CB C 63.484 0.000 1 538 60 60 SER N N 119.479 0.000 1 539 61 61 GLY H H 8.287 0.003 1 540 61 61 GLY HA2 H 3.278 0.010 2 541 61 61 GLY HA3 H 4.678 0.007 2 542 61 61 GLY CA C 44.893 0.000 1 543 61 61 GLY N N 113.757 0.000 1 544 62 62 GLY H H 7.868 0.003 1 545 62 62 GLY HA2 H 3.852 0.009 2 546 62 62 GLY HA3 H 4.470 0.003 2 547 62 62 GLY CA C 43.932 0.000 1 548 62 62 GLY N N 108.329 0.000 1 549 63 63 ARG H H 8.730 0.000 1 550 63 63 ARG HA H 5.229 0.006 1 551 63 63 ARG HB2 H 1.819 0.003 2 552 63 63 ARG HB3 H 2.000 0.005 2 553 63 63 ARG HG2 H 1.754 0.005 2 554 63 63 ARG HG3 H 1.661 0.005 2 555 63 63 ARG HD2 H 3.260 0.005 2 556 63 63 ARG HD3 H 3.277 0.000 2 557 63 63 ARG CA C 54.037 0.000 1 558 63 63 ARG CB C 31.849 0.000 1 559 63 63 ARG CG C 27.123 0.000 1 560 63 63 ARG CD C 42.749 0.000 1 561 63 63 ARG N N 122.424 0.000 1 562 64 64 CYS H H 7.798 0.005 1 563 64 64 CYS HA H 4.456 0.005 1 564 64 64 CYS HB2 H 3.151 0.005 2 565 64 64 CYS HB3 H 3.413 0.000 2 566 64 64 CYS CA C 56.187 0.000 1 567 64 64 CYS CB C 48.780 0.000 1 568 64 64 CYS N N 123.308 0.000 1 stop_ save_