data_19841 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structures of active Ptr ToxB and its Inactive Ortholog ; _BMRB_accession_number 19841 _BMRB_flat_file_name bmr19841.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" 338 "13C chemical shifts" 192 "15N chemical shifts" 69 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_ loop_ _Related_BMRB_accession_number _Relationship 19840 ToxB 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 'Ptr ToxB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ptr 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 6623.537 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; NCTANILNINEVVIATGCVP AGGNLIIRVGSDHSYLIRAT VSCGLSLNPSQSFINGESLA SGGRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 CYS 3 3 THR 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 VAL 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 ASN 25 25 LEU 26 26 ILE 27 27 ILE 28 28 ARG 29 29 VAL 30 30 GLY 31 31 SER 32 32 ASP 33 33 HIS 34 34 SER 35 35 TYR 36 36 LEU 37 37 ILE 38 38 ARG 39 39 ALA 40 40 THR 41 41 VAL 42 42 SER 43 43 CYS 44 44 GLY 45 45 LEU 46 46 SER 47 47 LEU 48 48 ASN 49 49 PRO 50 50 SER 51 51 GLN 52 52 SER 53 53 PHE 54 54 ILE 55 55 ASN 56 56 GLY 57 57 GLU 58 58 SER 59 59 LEU 60 60 ALA 61 61 SER 62 62 GLY 63 63 GLY 64 64 ARG 65 65 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MM2 "Solution Structures Of Active Ptr Toxb And Its Inactive Homolog Highlight Protein Dynamics As A Modulator Of Toxin Activity" 100.00 65 100.00 100.00 1.79e-36 GB AAM00019 "toxb precursor [Pyrenophora tritici-repentis]" 100.00 88 100.00 100.00 3.72e-37 GB AAO49372 "ToxB [Pyrenophora tritici-repentis]" 100.00 80 100.00 100.00 5.49e-37 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 . pCM10 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 0.5 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 Bruker _Model DRX _Field_strength 700 _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 'Ptr 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 4.252 0.005 1 2 1 1 ASN HB2 H 2.644 0.009 2 3 1 1 ASN HB3 H 2.764 0.007 2 4 1 1 ASN CA C 53.867 0.000 1 5 1 1 ASN CB C 40.565 0.000 1 6 2 2 CYS H H 8.795 0.004 1 7 2 2 CYS HA H 4.995 0.006 1 8 2 2 CYS HB2 H 3.182 0.003 2 9 2 2 CYS HB3 H 2.501 0.007 2 10 2 2 CYS CA C 53.145 0.000 1 11 2 2 CYS CB C 39.052 0.000 1 12 2 2 CYS N N 119.710 0.000 1 13 3 3 THR H H 8.661 0.004 1 14 3 3 THR HA H 4.414 0.005 1 15 3 3 THR HB H 3.563 0.009 1 16 3 3 THR HG2 H 0.919 0.007 1 17 3 3 THR CA C 64.657 0.000 1 18 3 3 THR CB C 67.799 0.000 1 19 3 3 THR CG2 C 22.207 0.000 1 20 3 3 THR N N 125.371 0.000 1 21 4 4 ALA H H 9.399 0.008 1 22 4 4 ALA HA H 4.696 0.000 1 23 4 4 ALA HB H 1.096 0.005 1 24 4 4 ALA CA C 49.089 0.000 1 25 4 4 ALA CB C 22.500 0.000 1 26 4 4 ALA N N 134.190 0.000 1 27 5 5 ASN H H 8.835 0.014 1 28 5 5 ASN HA H 5.501 0.005 1 29 5 5 ASN HB2 H 2.506 0.002 2 30 5 5 ASN HB3 H 2.371 0.002 2 31 5 5 ASN HD21 H 6.759 0.010 2 32 5 5 ASN HD22 H 7.454 0.008 2 33 5 5 ASN CA C 50.594 0.000 1 34 5 5 ASN CB C 40.703 0.000 1 35 5 5 ASN N N 118.868 0.000 1 36 5 5 ASN ND2 N 110.341 0.000 1 37 6 6 ILE H H 8.916 0.003 1 38 6 6 ILE HA H 5.030 0.002 1 39 6 6 ILE HB H 2.048 0.003 1 40 6 6 ILE HG12 H 1.525 0.006 2 41 6 6 ILE HG13 H 1.235 0.002 2 42 6 6 ILE HG2 H 1.056 0.004 1 43 6 6 ILE HD1 H 0.744 0.003 1 44 6 6 ILE CA C 56.452 0.000 1 45 6 6 ILE CB C 35.576 0.000 1 46 6 6 ILE CG1 C 26.763 0.000 1 47 6 6 ILE CG2 C 17.041 0.000 1 48 6 6 ILE CD1 C 9.140 0.000 1 49 6 6 ILE N N 121.385 0.000 1 50 7 7 LEU H H 9.021 0.002 1 51 7 7 LEU HA H 5.171 0.002 1 52 7 7 LEU HB2 H 1.579 0.011 2 53 7 7 LEU HB3 H 1.178 0.005 2 54 7 7 LEU HG H 1.263 0.002 1 55 7 7 LEU HD1 H 0.604 0.004 2 56 7 7 LEU HD2 H 0.509 0.004 2 57 7 7 LEU CA C 52.431 0.000 1 58 7 7 LEU CB C 43.684 0.000 1 59 7 7 LEU CG C 27.639 0.019 1 60 7 7 LEU CD1 C 25.220 0.000 2 61 7 7 LEU CD2 C 24.391 0.000 2 62 7 7 LEU N N 127.946 0.000 1 63 8 8 ASN H H 8.420 0.008 1 64 8 8 ASN HA H 4.761 0.004 1 65 8 8 ASN HB2 H 2.976 0.004 2 66 8 8 ASN HB3 H 3.616 0.005 2 67 8 8 ASN HD21 H 7.045 0.006 2 68 8 8 ASN HD22 H 7.729 0.007 2 69 8 8 ASN CA C 50.116 0.000 1 70 8 8 ASN CB C 39.010 0.000 1 71 8 8 ASN N N 115.019 0.000 1 72 8 8 ASN ND2 N 111.003 0.000 1 73 9 9 ILE H H 8.603 0.006 1 74 9 9 ILE HA H 3.968 0.002 1 75 9 9 ILE HB H 1.853 0.004 1 76 9 9 ILE HG12 H 1.518 0.008 2 77 9 9 ILE HG13 H 1.289 0.001 2 78 9 9 ILE HG2 H 0.813 0.003 1 79 9 9 ILE HD1 H 0.846 0.011 1 80 9 9 ILE CA C 63.440 0.000 1 81 9 9 ILE CB C 38.455 0.000 1 82 9 9 ILE CG1 C 28.661 0.000 1 83 9 9 ILE CG2 C 16.151 0.000 1 84 9 9 ILE CD1 C 13.874 0.000 1 85 9 9 ILE N N 119.750 0.000 1 86 10 10 ASN H H 7.239 0.007 1 87 10 10 ASN HA H 4.857 0.008 1 88 10 10 ASN HB2 H 2.445 0.001 2 89 10 10 ASN HB3 H 3.028 0.002 2 90 10 10 ASN HD21 H 7.434 0.006 2 91 10 10 ASN HD22 H 6.850 0.012 2 92 10 10 ASN CA C 52.584 0.000 1 93 10 10 ASN CB C 38.816 0.000 1 94 10 10 ASN N N 117.730 0.000 1 95 10 10 ASN ND2 N 111.753 0.000 1 96 11 11 GLU H H 8.203 0.013 1 97 11 11 GLU HA H 3.492 0.003 1 98 11 11 GLU HB2 H 2.138 0.001 2 99 11 11 GLU HB3 H 2.246 0.003 2 100 11 11 GLU HG2 H 1.930 0.001 2 101 11 11 GLU HG3 H 2.051 0.003 2 102 11 11 GLU CA C 58.131 0.000 1 103 11 11 GLU CB C 25.794 0.000 1 104 11 11 GLU CG C 36.777 0.000 1 105 11 11 GLU N N 111.489 0.000 1 106 12 12 VAL H H 7.541 0.005 1 107 12 12 VAL HA H 3.951 0.002 1 108 12 12 VAL HB H 1.754 0.004 1 109 12 12 VAL HG1 H 0.801 0.006 2 110 12 12 VAL HG2 H 0.813 0.004 2 111 12 12 VAL CA C 61.069 0.000 1 112 12 12 VAL CB C 32.697 0.000 1 113 12 12 VAL CG1 C 20.658 0.000 2 114 12 12 VAL CG2 C 21.301 0.000 2 115 12 12 VAL N N 120.210 0.000 1 116 13 13 VAL H H 8.488 0.007 1 117 13 13 VAL HA H 3.987 0.004 1 118 13 13 VAL HB H 1.885 0.004 1 119 13 13 VAL HG1 H 0.822 0.006 2 120 13 13 VAL HG2 H 0.741 0.011 2 121 13 13 VAL CA C 63.862 0.000 1 122 13 13 VAL CB C 30.944 0.000 1 123 13 13 VAL CG1 C 21.382 0.000 2 124 13 13 VAL CG2 C 20.907 0.000 2 125 13 13 VAL N N 125.991 0.000 1 126 14 14 ILE H H 9.172 0.007 1 127 14 14 ILE HA H 4.553 0.002 1 128 14 14 ILE HB H 2.034 0.003 1 129 14 14 ILE HG12 H 1.068 0.008 2 130 14 14 ILE HG13 H 0.989 0.003 2 131 14 14 ILE HG2 H 0.926 0.003 1 132 14 14 ILE HD1 H 0.788 0.000 1 133 14 14 ILE CA C 61.021 0.000 1 134 14 14 ILE CB C 39.529 0.000 1 135 14 14 ILE CG1 C 25.310 0.000 1 136 14 14 ILE CG2 C 18.272 0.000 1 137 14 14 ILE CD1 C 14.829 0.000 1 138 14 14 ILE N N 121.875 0.000 1 139 15 15 ALA H H 7.921 0.006 1 140 15 15 ALA HA H 4.578 0.001 1 141 15 15 ALA HB H 1.355 0.006 1 142 15 15 ALA CA C 52.317 0.000 1 143 15 15 ALA CB C 22.578 0.000 1 144 15 15 ALA N N 123.505 0.000 1 145 16 16 THR H H 8.542 0.003 1 146 16 16 THR HA H 5.662 0.006 1 147 16 16 THR HB H 3.925 0.004 1 148 16 16 THR HG2 H 1.003 0.005 1 149 16 16 THR CA C 59.540 0.000 1 150 16 16 THR CB C 70.587 0.000 1 151 16 16 THR CG2 C 18.767 0.000 1 152 16 16 THR N N 114.399 0.000 1 153 17 17 GLY H H 8.652 0.004 1 154 17 17 GLY HA2 H 3.460 0.006 2 155 17 17 GLY HA3 H 4.323 0.003 2 156 17 17 GLY CA C 44.935 0.000 1 157 17 17 GLY N N 111.198 0.000 1 158 18 18 CYS H H 8.614 0.007 1 159 18 18 CYS HA H 4.900 0.002 1 160 18 18 CYS HB2 H 2.809 0.001 2 161 18 18 CYS HB3 H 2.862 0.003 2 162 18 18 CYS CA C 53.478 0.000 1 163 18 18 CYS CB C 38.950 0.000 1 164 18 18 CYS N N 121.320 0.000 1 165 19 19 VAL H H 9.171 0.002 1 166 19 19 VAL HA H 3.933 0.012 1 167 19 19 VAL HB H 1.840 0.002 1 168 19 19 VAL HG1 H 0.807 0.010 2 169 19 19 VAL HG2 H 0.741 0.004 2 170 19 19 VAL CA C 59.593 0.000 1 171 19 19 VAL CB C 33.295 0.000 1 172 19 19 VAL CG1 C 21.849 0.000 2 173 19 19 VAL CG2 C 21.486 0.000 2 174 19 19 VAL N N 131.277 0.000 1 175 20 20 PRO HA H 3.986 0.008 1 176 20 20 PRO HB2 H 1.592 0.004 2 177 20 20 PRO HB3 H 2.206 0.000 2 178 20 20 PRO HG2 H 2.142 0.011 2 179 20 20 PRO HG3 H 1.917 0.000 2 180 20 20 PRO HD2 H 3.889 0.004 2 181 20 20 PRO HD3 H 3.367 0.002 2 182 20 20 PRO CA C 62.240 0.000 1 183 20 20 PRO CB C 31.967 0.000 1 184 20 20 PRO CG C 27.741 0.000 1 185 20 20 PRO CD C 51.156 0.000 1 186 21 21 ALA H H 8.236 0.003 1 187 21 21 ALA HA H 3.858 0.005 1 188 21 21 ALA HB H 1.371 0.003 1 189 21 21 ALA CA C 53.423 0.000 1 190 21 21 ALA CB C 17.541 0.000 1 191 21 21 ALA N N 127.536 0.000 1 192 22 22 GLY H H 7.193 0.007 1 193 22 22 GLY HA2 H 3.675 0.011 2 194 22 22 GLY HA3 H 4.117 0.005 2 195 22 22 GLY CA C 45.765 0.000 1 196 22 22 GLY N N 114.694 0.000 1 197 23 23 GLY H H 8.221 0.003 1 198 23 23 GLY HA2 H 3.516 0.004 2 199 23 23 GLY HA3 H 4.514 0.000 2 200 23 23 GLY CA C 44.078 0.000 1 201 23 23 GLY N N 110.578 0.000 1 202 24 24 ASN H H 8.301 0.007 1 203 24 24 ASN HA H 5.548 0.005 1 204 24 24 ASN HB2 H 2.606 0.002 2 205 24 24 ASN HB3 H 2.447 0.003 2 206 24 24 ASN HD21 H 6.744 0.001 2 207 24 24 ASN HD22 H 7.288 0.003 2 208 24 24 ASN CA C 51.341 0.000 1 209 24 24 ASN CB C 42.173 0.000 1 210 24 24 ASN N N 115.603 0.000 1 211 24 24 ASN ND2 N 113.389 0.000 1 212 25 25 LEU H H 8.899 0.010 1 213 25 25 LEU HA H 4.421 0.004 1 214 25 25 LEU HB2 H 1.578 0.005 2 215 25 25 LEU HB3 H 1.409 0.003 2 216 25 25 LEU HG H 1.494 0.007 1 217 25 25 LEU HD1 H 1.020 0.002 2 218 25 25 LEU HD2 H 0.678 0.004 2 219 25 25 LEU CA C 54.643 0.000 1 220 25 25 LEU CB C 49.271 0.000 1 221 25 25 LEU CG C 26.743 0.000 1 222 25 25 LEU CD1 C 22.810 0.000 2 223 25 25 LEU CD2 C 26.276 0.000 2 224 25 25 LEU N N 119.164 0.000 1 225 26 26 ILE H H 8.268 0.008 1 226 26 26 ILE HA H 4.608 0.008 1 227 26 26 ILE HB H 1.670 0.001 1 228 26 26 ILE HG12 H 0.844 0.006 2 229 26 26 ILE HG13 H 1.594 0.002 2 230 26 26 ILE HG2 H 0.633 0.011 1 231 26 26 ILE HD1 H 0.773 0.007 1 232 26 26 ILE CA C 60.721 0.000 1 233 26 26 ILE CB C 37.463 0.000 1 234 26 26 ILE CG1 C 28.298 0.000 1 235 26 26 ILE CG2 C 17.408 0.000 1 236 26 26 ILE CD1 C 12.818 0.000 1 237 26 26 ILE N N 126.281 0.000 1 238 27 27 ILE H H 9.225 0.001 1 239 27 27 ILE HA H 4.143 0.002 1 240 27 27 ILE HB H 1.565 0.004 1 241 27 27 ILE HG12 H 1.544 0.002 2 242 27 27 ILE HG13 H 0.776 0.007 2 243 27 27 ILE HG2 H 0.632 0.004 1 244 27 27 ILE HD1 H 0.622 0.009 1 245 27 27 ILE CA C 60.421 0.000 1 246 27 27 ILE CB C 39.969 0.000 1 247 27 27 ILE CG1 C 27.401 0.000 1 248 27 27 ILE CG2 C 16.720 0.000 1 249 27 27 ILE CD1 C 13.190 0.000 1 250 27 27 ILE N N 129.850 0.000 1 251 28 28 ARG H H 8.598 0.002 1 252 28 28 ARG HA H 4.029 0.003 1 253 28 28 ARG HB2 H 1.785 0.003 2 254 28 28 ARG HB3 H 1.601 0.008 2 255 28 28 ARG HG2 H 1.417 0.007 2 256 28 28 ARG HG3 H 1.524 0.008 2 257 28 28 ARG HD2 H 3.022 0.005 2 258 28 28 ARG HD3 H 3.054 0.001 2 259 28 28 ARG CA C 56.030 0.000 1 260 28 28 ARG CB C 30.085 0.000 1 261 28 28 ARG CG C 27.138 0.000 1 262 28 28 ARG CD C 43.084 0.000 1 263 28 28 ARG N N 128.111 0.000 1 264 29 29 VAL H H 8.227 0.005 1 265 29 29 VAL HA H 3.812 0.001 1 266 29 29 VAL HG1 H 0.678 0.006 2 267 29 29 VAL HG2 H 0.560 0.006 2 268 29 29 VAL CA C 60.972 0.000 1 269 29 29 VAL CB C 30.479 0.000 1 270 29 29 VAL CG1 C 22.272 0.000 2 271 29 29 VAL CG2 C 21.012 0.000 2 272 29 29 VAL N N 125.854 0.000 1 273 30 30 GLY H H 8.228 0.002 1 274 30 30 GLY HA2 H 3.698 0.002 2 275 30 30 GLY HA3 H 3.961 0.008 2 276 30 30 GLY CA C 45.457 0.000 1 277 30 30 GLY N N 112.077 0.000 1 278 31 31 SER H H 8.846 0.015 1 279 31 31 SER HA H 4.412 0.002 1 280 31 31 SER HB2 H 3.922 0.003 2 281 31 31 SER HB3 H 3.780 0.004 2 282 31 31 SER CA C 57.774 0.000 1 283 31 31 SER CB C 63.531 0.000 1 284 31 31 SER N N 116.389 0.000 1 285 32 32 ASP H H 8.170 0.003 1 286 32 32 ASP HA H 4.710 0.002 1 287 32 32 ASP HB2 H 2.588 0.004 2 288 32 32 ASP HB3 H 2.874 0.002 2 289 32 32 ASP CA C 54.633 0.000 1 290 32 32 ASP CB C 43.282 0.000 1 291 32 32 ASP N N 117.859 0.000 1 292 33 33 HIS H H 7.414 0.012 1 293 33 33 HIS HA H 4.873 0.002 1 294 33 33 HIS HB2 H 3.131 0.001 2 295 33 33 HIS HB3 H 3.196 0.007 2 296 33 33 HIS HD2 H 6.057 0.001 1 297 33 33 HIS HE1 H 8.106 0.000 1 298 33 33 HIS CA C 55.121 0.000 1 299 33 33 HIS CB C 29.058 0.000 1 300 33 33 HIS CD2 C 119.423 0.000 1 301 33 33 HIS N N 112.292 0.000 1 302 34 34 SER H H 8.231 0.008 1 303 34 34 SER HA H 4.833 0.003 1 304 34 34 SER HB2 H 3.506 0.002 2 305 34 34 SER HB3 H 3.357 0.002 2 306 34 34 SER CA C 56.411 0.000 1 307 34 34 SER CB C 66.064 0.000 1 308 34 34 SER N N 113.513 0.000 1 309 35 35 TYR H H 8.550 0.010 1 310 35 35 TYR HA H 5.053 0.003 1 311 35 35 TYR HB2 H 2.314 0.003 2 312 35 35 TYR HB3 H 2.801 0.002 2 313 35 35 TYR HD1 H 6.827 0.001 3 314 35 35 TYR HD2 H 6.827 0.001 3 315 35 35 TYR HE1 H 7.137 0.004 3 316 35 35 TYR HE2 H 7.137 0.004 3 317 35 35 TYR CA C 54.855 0.000 1 318 35 35 TYR CB C 43.014 0.000 1 319 35 35 TYR CD2 C 133.068 0.000 3 320 35 35 TYR CE2 C 117.635 0.000 3 321 35 35 TYR N N 117.665 0.000 1 322 36 36 LEU H H 8.727 0.007 1 323 36 36 LEU HA H 4.695 0.008 1 324 36 36 LEU HB2 H 1.336 0.007 2 325 36 36 LEU HB3 H 1.784 0.004 2 326 36 36 LEU HG H 1.241 0.015 1 327 36 36 LEU HD1 H 0.696 0.008 2 328 36 36 LEU HD2 H 0.671 0.000 2 329 36 36 LEU CA C 54.334 0.000 1 330 36 36 LEU CB C 41.134 0.000 1 331 36 36 LEU CG C 27.731 0.000 1 332 36 36 LEU CD1 C 24.158 0.000 2 333 36 36 LEU N N 125.141 0.000 1 334 37 37 ILE H H 8.784 0.010 1 335 37 37 ILE HA H 4.607 0.000 1 336 37 37 ILE HB H 1.983 0.003 1 337 37 37 ILE HG12 H 1.690 0.003 2 338 37 37 ILE HG13 H 1.075 0.001 2 339 37 37 ILE HG2 H 0.793 0.008 1 340 37 37 ILE HD1 H 0.592 0.002 1 341 37 37 ILE CA C 57.248 0.000 1 342 37 37 ILE CB C 36.877 0.000 1 343 37 37 ILE CG1 C 26.771 0.000 1 344 37 37 ILE CG2 C 19.030 0.000 1 345 37 37 ILE CD1 C 10.629 0.000 1 346 37 37 ILE N N 128.082 0.000 1 347 38 38 ARG H H 8.969 0.003 1 348 38 38 ARG HA H 4.899 0.002 1 349 38 38 ARG HB2 H 1.725 0.005 2 350 38 38 ARG HB3 H 1.647 0.005 2 351 38 38 ARG HG2 H 1.266 0.005 2 352 38 38 ARG HG3 H 1.585 0.004 2 353 38 38 ARG HD2 H 3.093 0.004 2 354 38 38 ARG HD3 H 3.093 0.009 2 355 38 38 ARG CA C 53.903 0.000 1 356 38 38 ARG CB C 30.846 0.000 1 357 38 38 ARG CG C 26.431 0.000 1 358 38 38 ARG CD C 42.947 0.014 1 359 38 38 ARG N N 123.179 0.000 1 360 39 39 ALA H H 8.351 0.001 1 361 39 39 ALA HA H 5.484 0.004 1 362 39 39 ALA HB H 1.276 0.002 1 363 39 39 ALA CA C 49.469 0.000 1 364 39 39 ALA CB C 23.163 0.000 1 365 39 39 ALA N N 121.356 0.000 1 366 40 40 THR H H 8.937 0.006 1 367 40 40 THR HA H 4.579 0.005 1 368 40 40 THR HB H 4.814 0.003 1 369 40 40 THR HG2 H 1.318 0.002 1 370 40 40 THR CA C 60.520 0.000 1 371 40 40 THR CB C 71.257 0.000 1 372 40 40 THR CG2 C 21.475 0.000 1 373 40 40 THR N N 112.928 0.000 1 374 41 41 VAL H H 8.803 0.011 1 375 41 41 VAL HA H 3.725 0.002 1 376 41 41 VAL HB H 2.195 0.000 1 377 41 41 VAL HG1 H 0.968 0.007 2 378 41 41 VAL HG2 H 0.954 0.002 2 379 41 41 VAL CA C 65.196 0.000 1 380 41 41 VAL CB C 31.015 0.000 1 381 41 41 VAL CG1 C 21.046 0.000 1 382 41 41 VAL CG2 C 19.648 0.000 1 383 41 41 VAL N N 116.259 0.000 1 384 42 42 SER H H 7.437 0.009 1 385 42 42 SER HA H 4.574 0.001 1 386 42 42 SER HB2 H 3.724 0.002 2 387 42 42 SER HB3 H 3.903 0.004 2 388 42 42 SER CA C 56.921 0.000 1 389 42 42 SER CB C 62.406 0.000 1 390 42 42 SER N N 112.207 0.000 1 391 43 43 CYS H H 7.992 0.013 1 392 43 43 CYS HA H 4.306 0.004 1 393 43 43 CYS HB2 H 3.564 0.004 2 394 43 43 CYS HB3 H 3.083 0.002 2 395 43 43 CYS CA C 53.508 0.000 1 396 43 43 CYS CB C 31.318 0.000 1 397 43 43 CYS N N 111.198 0.000 1 398 44 44 GLY H H 8.260 0.000 1 399 44 44 GLY HA2 H 3.434 0.002 2 400 44 44 GLY HA3 H 4.129 0.004 2 401 44 44 GLY CA C 45.624 0.000 1 402 44 44 GLY N N 107.572 0.000 1 403 45 45 LEU H H 8.872 0.008 1 404 45 45 LEU HA H 5.513 0.008 1 405 45 45 LEU HB2 H 1.095 0.004 2 406 45 45 LEU HB3 H 1.773 0.001 2 407 45 45 LEU HG H 1.797 0.000 1 408 45 45 LEU HD1 H 0.828 0.007 2 409 45 45 LEU HD2 H 0.566 0.002 2 410 45 45 LEU CA C 53.520 0.000 1 411 45 45 LEU CB C 44.660 0.000 1 412 45 45 LEU CG C 25.891 0.000 1 413 45 45 LEU CD1 C 26.204 0.000 2 414 45 45 LEU CD2 C 22.889 0.000 2 415 45 45 LEU N N 128.666 0.000 1 416 46 46 SER H H 8.842 0.004 1 417 46 46 SER HA H 4.450 0.000 1 418 46 46 SER HB2 H 3.792 0.010 2 419 46 46 SER HB3 H 3.890 0.005 2 420 46 46 SER CA C 57.131 0.000 1 421 46 46 SER CB C 65.678 0.000 1 422 46 46 SER N N 112.566 0.000 1 423 47 47 LEU H H 8.725 0.005 1 424 47 47 LEU HA H 4.371 0.004 1 425 47 47 LEU HB2 H 1.393 0.006 2 426 47 47 LEU HB3 H 0.839 0.002 2 427 47 47 LEU HG H 1.539 0.004 1 428 47 47 LEU HD1 H -0.523 0.007 2 429 47 47 LEU HD2 H 0.367 0.004 2 430 47 47 LEU CA C 53.414 0.000 1 431 47 47 LEU CB C 42.524 0.000 1 432 47 47 LEU CG C 25.033 0.000 1 433 47 47 LEU CD1 C 23.475 0.000 2 434 47 47 LEU CD2 C 24.023 0.000 2 435 47 47 LEU N N 122.920 0.000 1 436 48 48 ASN H H 8.244 0.009 1 437 48 48 ASN HA H 4.329 0.001 1 438 48 48 ASN HB2 H 2.847 0.015 2 439 48 48 ASN HB3 H 2.789 0.009 2 440 48 48 ASN HD21 H 7.231 0.002 2 441 48 48 ASN HD22 H 7.344 0.012 2 442 48 48 ASN CA C 51.800 0.000 1 443 48 48 ASN CB C 40.404 0.000 1 444 48 48 ASN N N 124.391 0.000 1 445 48 48 ASN ND2 N 113.807 0.000 1 446 49 49 PRO HA H 4.400 0.011 1 447 49 49 PRO HB2 H 2.307 0.002 2 448 49 49 PRO HB3 H 1.943 0.001 2 449 49 49 PRO HG2 H 1.962 0.003 2 450 49 49 PRO HG3 H 1.953 0.002 2 451 49 49 PRO HD2 H 3.685 0.005 2 452 49 49 PRO HD3 H 3.679 0.000 2 453 49 49 PRO CA C 64.435 0.000 1 454 49 49 PRO CB C 31.733 0.000 1 455 49 49 PRO CG C 27.031 0.000 1 456 49 49 PRO CD C 50.889 0.000 1 457 50 50 SER H H 7.503 0.004 1 458 50 50 SER HA H 4.650 0.008 1 459 50 50 SER HB2 H 4.341 0.006 2 460 50 50 SER HB3 H 3.895 0.004 2 461 50 50 SER CA C 58.921 0.000 1 462 50 50 SER CB C 63.136 0.000 1 463 50 50 SER N N 111.068 0.000 1 464 51 51 GLN H H 8.227 0.007 1 465 51 51 GLN HA H 4.675 0.001 1 466 51 51 GLN HB2 H 2.056 0.004 2 467 51 51 GLN HB3 H 2.059 0.000 2 468 51 51 GLN HG2 H 2.190 0.005 2 469 51 51 GLN HG3 H 2.353 0.004 2 470 51 51 GLN HE21 H 7.553 0.003 2 471 51 51 GLN HE22 H 6.949 0.007 2 472 51 51 GLN CA C 55.021 0.000 1 473 51 51 GLN CB C 33.062 0.000 1 474 51 51 GLN CG C 35.425 0.000 1 475 51 51 GLN N N 120.950 0.000 1 476 51 51 GLN NE2 N 110.088 0.000 1 477 52 52 SER H H 7.640 0.004 1 478 52 52 SER HA H 4.491 0.003 1 479 52 52 SER HB2 H 3.550 0.000 2 480 52 52 SER HB3 H 3.750 0.002 2 481 52 52 SER CA C 56.428 0.000 1 482 52 52 SER CB C 65.576 0.000 1 483 52 52 SER N N 111.494 0.000 1 484 53 53 PHE H H 8.275 0.006 1 485 53 53 PHE HA H 4.406 0.001 1 486 53 53 PHE HB2 H 2.950 0.004 2 487 53 53 PHE HB3 H 2.600 0.004 2 488 53 53 PHE HD1 H 6.899 0.006 3 489 53 53 PHE HD2 H 6.899 0.006 3 490 53 53 PHE HE1 H 6.661 0.004 3 491 53 53 PHE HE2 H 6.661 0.004 3 492 53 53 PHE HZ H 6.766 0.007 1 493 53 53 PHE CA C 60.287 0.000 1 494 53 53 PHE CB C 39.905 0.000 1 495 53 53 PHE CD1 C 131.589 0.000 3 496 53 53 PHE CE1 C 129.869 0.000 3 497 53 53 PHE CZ C 129.482 0.000 1 498 53 53 PHE N N 120.440 0.000 1 499 54 54 ILE H H 8.445 0.007 1 500 54 54 ILE HA H 4.639 0.001 1 501 54 54 ILE HB H 1.593 0.002 1 502 54 54 ILE HG12 H 0.841 0.005 2 503 54 54 ILE HG13 H 0.832 0.002 2 504 54 54 ILE HG2 H 0.793 0.000 1 505 54 54 ILE HD1 H 0.082 0.005 1 506 54 54 ILE CA C 59.721 0.000 1 507 54 54 ILE CB C 41.361 0.000 1 508 54 54 ILE CG1 C 25.020 0.000 1 509 54 54 ILE CG2 C 17.424 0.000 1 510 54 54 ILE CD1 C 12.484 0.000 1 511 54 54 ILE N N 117.110 0.000 1 512 55 55 ASN H H 8.889 0.008 1 513 55 55 ASN HA H 4.289 0.004 1 514 55 55 ASN HB2 H 3.009 0.015 2 515 55 55 ASN HB3 H 3.081 0.003 2 516 55 55 ASN HD21 H 7.048 0.004 2 517 55 55 ASN HD22 H 7.177 0.008 2 518 55 55 ASN CA C 54.121 0.000 1 519 55 55 ASN CB C 37.095 0.000 1 520 55 55 ASN N N 113.121 0.000 1 521 55 55 ASN ND2 N 113.123 0.000 1 522 56 56 GLY H H 8.893 0.002 1 523 56 56 GLY HA2 H 3.607 0.005 2 524 56 56 GLY HA3 H 3.857 0.006 2 525 56 56 GLY CA C 45.800 0.000 1 526 56 56 GLY N N 107.932 0.000 1 527 57 57 GLU H H 7.594 0.006 1 528 57 57 GLU HA H 4.560 0.003 1 529 57 57 GLU HB2 H 2.089 0.008 2 530 57 57 GLU HB3 H 2.426 0.009 2 531 57 57 GLU HG2 H 2.475 0.008 2 532 57 57 GLU HG3 H 2.505 0.010 2 533 57 57 GLU CA C 55.671 0.000 1 534 57 57 GLU CB C 30.016 0.000 1 535 57 57 GLU CG C 37.388 0.000 1 536 57 57 GLU N N 119.260 0.000 1 537 58 58 SER H H 8.219 0.005 1 538 58 58 SER HA H 2.958 0.006 1 539 58 58 SER HB2 H 3.330 0.009 2 540 58 58 SER HB3 H 3.423 0.007 2 541 58 58 SER CA C 56.966 0.000 1 542 58 58 SER CB C 64.747 0.000 1 543 58 58 SER N N 109.893 0.000 1 544 59 59 LEU H H 7.628 0.008 1 545 59 59 LEU HA H 5.089 0.003 1 546 59 59 LEU HB2 H 1.725 0.000 2 547 59 59 LEU HB3 H 1.322 0.006 2 548 59 59 LEU HG H 1.374 0.007 1 549 59 59 LEU HD1 H 0.772 0.006 2 550 59 59 LEU HD2 H 0.807 0.001 2 551 59 59 LEU CA C 52.828 0.000 1 552 59 59 LEU CB C 46.525 0.000 1 553 59 59 LEU CG C 26.970 0.000 1 554 59 59 LEU CD1 C 25.789 0.000 2 555 59 59 LEU CD2 C 23.445 0.000 2 556 59 59 LEU N N 120.210 0.000 1 557 60 60 ALA H H 9.310 0.001 1 558 60 60 ALA HA H 4.671 0.008 1 559 60 60 ALA HB H 1.284 0.004 1 560 60 60 ALA CA C 50.721 0.000 1 561 60 60 ALA CB C 23.163 0.000 1 562 60 60 ALA N N 127.751 0.000 1 563 61 61 SER H H 8.644 0.014 1 564 61 61 SER HA H 4.618 0.003 1 565 61 61 SER HB2 H 3.973 0.008 2 566 61 61 SER HB3 H 3.895 0.008 2 567 61 61 SER CA C 58.021 0.000 1 568 61 61 SER CB C 63.134 0.000 1 569 61 61 SER N N 114.104 0.000 1 570 62 62 GLY H H 8.094 0.009 1 571 62 62 GLY HA2 H 3.226 0.003 2 572 62 62 GLY HA3 H 4.649 0.007 2 573 62 62 GLY CA C 44.473 0.000 1 574 62 62 GLY N N 112.403 0.000 1 575 63 63 GLY H H 7.960 0.008 1 576 63 63 GLY HA2 H 3.885 0.002 2 577 63 63 GLY HA3 H 4.326 0.001 2 578 63 63 GLY CA C 43.971 0.000 1 579 63 63 GLY N N 108.718 0.000 1 580 64 64 ARG H H 8.687 0.003 1 581 64 64 ARG HA H 5.018 0.007 1 582 64 64 ARG HB2 H 1.963 0.001 2 583 64 64 ARG HB3 H 1.767 0.007 2 584 64 64 ARG HG2 H 1.702 0.004 2 585 64 64 ARG HG3 H 1.620 0.003 2 586 64 64 ARG HD2 H 3.227 0.011 2 587 64 64 ARG HD3 H 3.212 0.000 2 588 64 64 ARG CA C 54.717 0.000 1 589 64 64 ARG CB C 31.111 0.000 1 590 64 64 ARG CG C 26.678 0.000 1 591 64 64 ARG CD C 42.455 0.000 1 592 64 64 ARG N N 122.466 0.000 1 593 65 65 CYS H H 7.790 0.010 1 594 65 65 CYS HA H 4.428 0.001 1 595 65 65 CYS HB2 H 3.030 0.003 2 596 65 65 CYS HB3 H 3.329 0.008 2 597 65 65 CYS CA C 56.274 0.000 1 598 65 65 CYS CB C 47.818 0.000 1 599 65 65 CYS N N 123.346 0.000 1 stop_ save_