data_25468 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of PDFL2.1 from Arabidopsis thaliana ; _BMRB_accession_number 25468 _BMRB_flat_file_name bmr25468.str _Entry_type original _Submission_date 2015-02-05 _Accession_date 2015-02-05 _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 Omidvar Reza . . 2 Bohlmann Holger . . 3 Xia Youlin . . 4 Veglia Gianluigi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 330 "13C chemical shifts" 161 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-29 update BMRB 'update entry citation' 2016-02-15 original author 'original release' stop_ _Original_release_date 2016-02-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure and conformational dynamics of AtPDFL2.1, a defensin-like peptide from Arabidopsis thaliana. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27592418 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Omidvar Reza . . 2 Xia Youlin . . 3 Porcelli Fernando . . 4 Bohlmann Holger . . 5 Veglia Gianluigi . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1864 _Journal_issue 12 _Journal_ISSN 0006-3002 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1739 _Page_last 1747 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PDFL2.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 6152.270 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; KDIDGRKPLLIGTCIEFPTE KCNKTCIESNFAGGKCVHIG QSLDFVCVCFPKYYI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ASP 3 3 ILE 4 4 ASP 5 5 GLY 6 6 ARG 7 7 LYS 8 8 PRO 9 9 LEU 10 10 LEU 11 11 ILE 12 12 GLY 13 13 THR 14 14 CYS 15 15 ILE 16 16 GLU 17 17 PHE 18 18 PRO 19 19 THR 20 20 GLU 21 21 LYS 22 22 CYS 23 23 ASN 24 24 LYS 25 25 THR 26 26 CYS 27 27 ILE 28 28 GLU 29 29 SER 30 30 ASN 31 31 PHE 32 32 ALA 33 33 GLY 34 34 GLY 35 35 LYS 36 36 CYS 37 37 VAL 38 38 HIS 39 39 ILE 40 40 GLY 41 41 GLN 42 42 SER 43 43 LEU 44 44 ASP 45 45 PHE 46 46 VAL 47 47 CYS 48 48 VAL 49 49 CYS 50 50 PHE 51 51 PRO 52 52 LYS 53 53 TYR 54 54 TYR 55 55 ILE 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 _Strain _Gene_mnemonic $entity 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana Columbia At1g35537 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' . Escherichia coli 'SHuffle strain C3030' pETtrx_1a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide in a buffer of 40 mM KCl, 20 mM KH2PO4, 1 mM NaN3 at pH 6.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' 'potassium chloride' 40 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.37 loop_ _Vendor _Address _Electronic_address 'Charles Schwieters' . Charles.Schwieters@nih.gov stop_ loop_ _Task 'structure solution' stop_ _Details 'structure determination' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 7.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'NMR data processing' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'peak picking' save_ save_TALOS _Saveframe_category software _Name TALOS _Version 3.80F1 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details 'dihedral prediction' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details 'data acquisition' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1 mM peptide in a buffer of 40 mM KCl, 20 mM KH2PO4, 1 mM NaN3 at pH 6.5.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.16 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' 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 entity _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 LYS HA H 3.988 0.002 1 2 1 1 LYS HB2 H 1.872 0.000 2 3 1 1 LYS HB3 H 1.872 0.000 2 4 1 1 LYS HG2 H 1.412 0.001 2 5 1 1 LYS HG3 H 1.412 0.001 2 6 1 1 LYS HD2 H 1.681 0.001 2 7 1 1 LYS HD3 H 1.681 0.001 2 8 1 1 LYS CA C 55.665 0.003 1 9 1 1 LYS CB C 33.137 0.000 1 10 1 1 LYS CG C 23.942 0.000 1 11 1 1 LYS CD C 29.196 0.049 1 12 2 2 ASP H H 8.843 0.002 1 13 2 2 ASP HA H 4.698 0.005 1 14 2 2 ASP HB2 H 2.770 0.006 2 15 2 2 ASP HB3 H 2.637 0.005 2 16 2 2 ASP CB C 39.907 0.000 1 17 2 2 ASP N N 123.544 0.029 1 18 3 3 ILE H H 8.356 0.006 1 19 3 3 ILE HA H 4.158 0.005 1 20 3 3 ILE HB H 1.852 0.008 1 21 3 3 ILE HG12 H 1.427 0.004 2 22 3 3 ILE HG13 H 1.147 0.005 2 23 3 3 ILE HG2 H 0.872 0.005 1 24 3 3 ILE HD1 H 0.842 0.007 1 25 3 3 ILE CA C 61.110 0.063 1 26 3 3 ILE CB C 39.038 0.032 1 27 3 3 ILE CG1 C 27.250 0.040 1 28 3 3 ILE CG2 C 17.594 0.046 1 29 3 3 ILE CD1 C 13.237 0.000 1 30 3 3 ILE N N 121.633 0.008 1 31 4 4 ASP H H 8.460 0.002 1 32 4 4 ASP HA H 4.627 0.005 1 33 4 4 ASP HB2 H 2.863 0.006 2 34 4 4 ASP HB3 H 2.685 0.009 2 35 4 4 ASP CA C 53.776 0.000 1 36 4 4 ASP CB C 40.216 0.036 1 37 4 4 ASP N N 124.028 0.017 1 38 5 5 GLY H H 8.405 0.005 1 39 5 5 GLY HA2 H 3.922 0.003 2 40 5 5 GLY HA3 H 3.740 0.003 2 41 5 5 GLY CA C 45.714 0.033 1 42 5 5 GLY N N 110.531 0.038 1 43 6 6 ARG H H 8.128 0.003 1 44 6 6 ARG HA H 4.347 0.008 1 45 6 6 ARG HB2 H 1.899 0.004 2 46 6 6 ARG HB3 H 1.781 0.006 2 47 6 6 ARG HG2 H 1.658 0.009 2 48 6 6 ARG HG3 H 1.614 0.011 2 49 6 6 ARG HD2 H 3.026 0.004 2 50 6 6 ARG HD3 H 3.026 0.004 2 51 6 6 ARG HE H 7.387 0.005 1 52 6 6 ARG CA C 56.247 0.044 1 53 6 6 ARG CB C 31.089 0.032 1 54 6 6 ARG CG C 27.013 0.031 1 55 6 6 ARG CD C 43.307 0.025 1 56 6 6 ARG N N 119.193 0.030 1 57 6 6 ARG NE N 84.633 0.026 1 58 7 7 LYS H H 7.984 0.006 1 59 7 7 LYS HA H 4.769 0.003 1 60 7 7 LYS HB2 H 1.891 0.003 2 61 7 7 LYS HB3 H 1.693 0.005 2 62 7 7 LYS HG2 H 1.528 0.000 2 63 7 7 LYS HG3 H 1.503 0.003 2 64 7 7 LYS HD2 H 1.758 0.000 2 65 7 7 LYS HD3 H 1.758 0.000 2 66 7 7 LYS HE2 H 3.031 0.000 2 67 7 7 LYS HE3 H 3.031 0.000 2 68 7 7 LYS CB C 33.230 0.035 1 69 7 7 LYS N N 120.971 0.018 1 70 8 8 PRO HA H 4.538 0.005 1 71 8 8 PRO HB2 H 1.757 0.005 2 72 8 8 PRO HB3 H 1.453 0.006 2 73 8 8 PRO HG2 H 2.040 0.005 2 74 8 8 PRO HG3 H 1.658 0.008 2 75 8 8 PRO HD2 H 3.723 0.006 2 76 8 8 PRO HD3 H 3.548 0.014 2 77 8 8 PRO CA C 63.203 0.000 1 78 8 8 PRO CB C 31.855 0.049 1 79 8 8 PRO CG C 28.208 0.043 1 80 8 8 PRO CD C 50.573 0.019 1 81 9 9 LEU H H 7.801 0.005 1 82 9 9 LEU HA H 4.487 0.007 1 83 9 9 LEU HB2 H 0.997 0.013 2 84 9 9 LEU HB3 H 1.283 0.007 2 85 9 9 LEU HG H 1.079 0.009 1 86 9 9 LEU HD1 H 0.769 0.008 2 87 9 9 LEU HD2 H 0.901 0.005 2 88 9 9 LEU CA C 53.511 0.026 1 89 9 9 LEU CB C 46.759 0.057 1 90 9 9 LEU CG C 26.931 0.022 1 91 9 9 LEU CD1 C 26.225 0.087 2 92 9 9 LEU CD2 C 23.032 0.021 2 93 9 9 LEU N N 123.948 0.014 1 94 10 10 LEU H H 8.422 0.006 1 95 10 10 LEU HA H 4.554 0.006 1 96 10 10 LEU HB2 H 1.668 0.004 2 97 10 10 LEU HB3 H 1.444 0.010 2 98 10 10 LEU HG H 1.409 0.006 1 99 10 10 LEU HD1 H 0.737 0.007 2 100 10 10 LEU HD2 H 0.826 0.008 2 101 10 10 LEU CA C 55.471 0.000 1 102 10 10 LEU CB C 42.103 0.033 1 103 10 10 LEU CG C 28.158 0.023 1 104 10 10 LEU CD1 C 24.923 0.050 2 105 10 10 LEU CD2 C 25.529 0.051 2 106 10 10 LEU N N 130.176 0.016 1 107 11 11 ILE H H 8.289 0.005 1 108 11 11 ILE HA H 4.386 0.005 1 109 11 11 ILE HB H 1.492 0.005 1 110 11 11 ILE HG12 H 0.746 0.007 2 111 11 11 ILE HG13 H 0.457 0.009 2 112 11 11 ILE HG2 H 0.359 0.009 1 113 11 11 ILE HD1 H 0.067 0.003 1 114 11 11 ILE CA C 61.531 0.019 1 115 11 11 ILE CB C 39.357 0.043 1 116 11 11 ILE CG1 C 26.366 0.053 1 117 11 11 ILE CG2 C 17.466 0.025 1 118 11 11 ILE CD1 C 13.067 0.021 1 119 11 11 ILE N N 120.839 0.036 1 120 12 12 GLY H H 7.125 0.004 1 121 12 12 GLY HA2 H 4.163 0.004 2 122 12 12 GLY HA3 H 4.573 0.005 2 123 12 12 GLY CA C 44.743 0.045 1 124 12 12 GLY N N 106.385 0.020 1 125 13 13 THR H H 9.046 0.004 1 126 13 13 THR HA H 4.676 0.009 1 127 13 13 THR HB H 4.861 0.007 1 128 13 13 THR HG2 H 1.438 0.006 1 129 13 13 THR CA C 62.119 0.000 1 130 13 13 THR CB C 71.115 0.000 1 131 13 13 THR CG2 C 21.399 0.061 1 132 13 13 THR N N 110.566 0.016 1 133 14 14 CYS H H 8.436 0.005 1 134 14 14 CYS HA H 4.900 0.011 1 135 14 14 CYS HB2 H 3.174 0.002 2 136 14 14 CYS HB3 H 3.174 0.002 2 137 14 14 CYS CA C 58.201 0.000 1 138 14 14 CYS CB C 44.631 0.013 1 139 14 14 CYS N N 117.216 0.022 1 140 15 15 ILE H H 7.244 0.004 1 141 15 15 ILE HA H 3.886 0.004 1 142 15 15 ILE HB H 1.783 0.009 1 143 15 15 ILE HG12 H 1.584 0.005 2 144 15 15 ILE HG13 H 1.302 0.002 2 145 15 15 ILE HG2 H 0.850 0.006 1 146 15 15 ILE HD1 H 0.863 0.006 1 147 15 15 ILE CA C 63.301 0.021 1 148 15 15 ILE CB C 37.496 0.022 1 149 15 15 ILE CG1 C 28.062 0.070 1 150 15 15 ILE CG2 C 17.237 0.042 1 151 15 15 ILE CD1 C 11.664 0.025 1 152 15 15 ILE N N 118.247 0.016 1 153 16 16 GLU H H 7.066 0.006 1 154 16 16 GLU HA H 3.833 0.007 1 155 16 16 GLU HB2 H 1.929 0.005 2 156 16 16 GLU HB3 H 1.686 0.004 2 157 16 16 GLU HG2 H 2.043 0.009 2 158 16 16 GLU HG3 H 1.571 0.004 2 159 16 16 GLU CA C 57.902 0.018 1 160 16 16 GLU CB C 28.781 0.042 1 161 16 16 GLU CG C 33.636 0.055 1 162 16 16 GLU N N 119.649 0.030 1 163 17 17 PHE H H 8.148 0.004 1 164 17 17 PHE HA H 4.564 0.007 1 165 17 17 PHE HB2 H 2.424 0.005 2 166 17 17 PHE HB3 H 2.943 0.006 2 167 17 17 PHE HD1 H 7.245 0.007 3 168 17 17 PHE HD2 H 7.245 0.007 3 169 17 17 PHE HE1 H 6.936 0.005 3 170 17 17 PHE HE2 H 6.936 0.005 3 171 17 17 PHE CA C 54.528 0.000 1 172 17 17 PHE CB C 39.890 0.051 1 173 17 17 PHE N N 114.996 0.030 1 174 18 18 PRO HA H 4.853 0.014 1 175 18 18 PRO HB2 H 2.408 0.005 2 176 18 18 PRO HB3 H 2.044 0.005 2 177 18 18 PRO HG2 H 1.949 0.015 2 178 18 18 PRO HG3 H 1.920 0.004 2 179 18 18 PRO HD2 H 3.181 0.005 2 180 18 18 PRO HD3 H 3.292 0.007 2 181 18 18 PRO CA C 62.917 0.000 1 182 18 18 PRO CB C 31.868 0.055 1 183 18 18 PRO CG C 27.737 0.025 1 184 18 18 PRO CD C 49.628 0.060 1 185 19 19 THR H H 8.370 0.002 1 186 19 19 THR HA H 3.650 0.003 1 187 19 19 THR HB H 4.050 0.005 1 188 19 19 THR HG2 H 1.244 0.003 1 189 19 19 THR CA C 68.731 0.057 1 190 19 19 THR CB C 69.792 0.055 1 191 19 19 THR CG2 C 21.544 0.056 1 192 19 19 THR N N 114.536 0.030 1 193 20 20 GLU H H 9.038 0.003 1 194 20 20 GLU HA H 4.193 0.005 1 195 20 20 GLU HB2 H 2.078 0.014 2 196 20 20 GLU HB3 H 2.078 0.014 2 197 20 20 GLU HG2 H 2.480 0.005 2 198 20 20 GLU HG3 H 2.425 0.010 2 199 20 20 GLU CA C 60.045 0.022 1 200 20 20 GLU CB C 28.256 0.043 1 201 20 20 GLU CG C 34.633 0.034 1 202 20 20 GLU N N 120.374 0.018 1 203 21 21 LYS H H 7.622 0.006 1 204 21 21 LYS HA H 4.165 0.005 1 205 21 21 LYS HB2 H 1.998 0.010 2 206 21 21 LYS HB3 H 1.891 0.010 2 207 21 21 LYS HG2 H 1.631 0.007 2 208 21 21 LYS HG3 H 1.480 0.004 2 209 21 21 LYS HD2 H 1.776 0.008 2 210 21 21 LYS HD3 H 1.776 0.008 2 211 21 21 LYS HE2 H 2.962 0.009 2 212 21 21 LYS HE3 H 2.890 0.006 2 213 21 21 LYS CA C 59.210 0.025 1 214 21 21 LYS CB C 33.127 0.045 1 215 21 21 LYS CG C 25.878 0.040 1 216 21 21 LYS CD C 29.663 0.082 1 217 21 21 LYS CE C 42.159 0.061 1 218 21 21 LYS N N 122.432 0.030 1 219 22 22 CYS H H 9.356 0.004 1 220 22 22 CYS HA H 4.085 0.005 1 221 22 22 CYS HB2 H 3.643 0.005 2 222 22 22 CYS HB3 H 2.736 0.005 2 223 22 22 CYS CA C 58.769 0.025 1 224 22 22 CYS CB C 36.594 0.017 1 225 22 22 CYS N N 121.466 0.023 1 226 23 23 ASN H H 7.925 0.006 1 227 23 23 ASN HA H 4.045 0.006 1 228 23 23 ASN HB2 H 2.861 0.007 2 229 23 23 ASN HB3 H 2.861 0.007 2 230 23 23 ASN HD21 H 7.753 0.002 2 231 23 23 ASN HD22 H 6.930 0.004 2 232 23 23 ASN CA C 57.867 0.019 1 233 23 23 ASN CB C 39.304 0.015 1 234 23 23 ASN N N 115.604 0.030 1 235 23 23 ASN ND2 N 114.746 0.029 1 236 24 24 LYS H H 7.955 0.006 1 237 24 24 LYS HA H 3.912 0.008 1 238 24 24 LYS HB2 H 1.957 0.012 2 239 24 24 LYS HB3 H 1.876 0.008 2 240 24 24 LYS HG2 H 1.548 0.009 2 241 24 24 LYS HG3 H 1.427 0.005 2 242 24 24 LYS HD2 H 1.690 0.010 2 243 24 24 LYS HD3 H 1.657 0.006 2 244 24 24 LYS HE2 H 2.984 0.010 2 245 24 24 LYS HE3 H 2.984 0.010 2 246 24 24 LYS CA C 59.909 0.014 1 247 24 24 LYS CB C 33.035 0.051 1 248 24 24 LYS CG C 24.994 0.046 1 249 24 24 LYS CD C 29.244 0.017 1 250 24 24 LYS CE C 42.083 0.000 1 251 24 24 LYS N N 116.665 0.041 1 252 25 25 THR H H 8.518 0.009 1 253 25 25 THR HA H 3.859 0.005 1 254 25 25 THR HB H 3.967 0.005 1 255 25 25 THR HG2 H 0.989 0.007 1 256 25 25 THR CA C 67.243 0.029 1 257 25 25 THR CB C 68.752 0.034 1 258 25 25 THR CG2 C 20.948 0.035 1 259 25 25 THR N N 116.759 0.022 1 260 26 26 CYS H H 8.062 0.004 1 261 26 26 CYS HA H 4.259 0.007 1 262 26 26 CYS HB2 H 2.564 0.004 2 263 26 26 CYS HB3 H 2.405 0.029 2 264 26 26 CYS CA C 57.603 0.034 1 265 26 26 CYS CB C 34.189 0.050 1 266 26 26 CYS N N 121.616 0.048 1 267 27 27 ILE H H 8.313 0.003 1 268 27 27 ILE HA H 4.154 0.009 1 269 27 27 ILE HB H 1.872 0.006 1 270 27 27 ILE HG12 H 1.521 0.005 2 271 27 27 ILE HG13 H 0.975 0.011 2 272 27 27 ILE HG2 H 0.943 0.010 1 273 27 27 ILE HD1 H 0.839 0.008 1 274 27 27 ILE CA C 65.260 0.036 1 275 27 27 ILE CB C 38.035 0.038 1 276 27 27 ILE CG1 C 29.802 0.033 1 277 27 27 ILE CG2 C 16.889 0.059 1 278 27 27 ILE CD1 C 13.599 0.041 1 279 27 27 ILE N N 124.036 0.033 1 280 28 28 GLU H H 8.312 0.004 1 281 28 28 GLU HA H 4.194 0.005 1 282 28 28 GLU HB2 H 2.248 0.016 2 283 28 28 GLU HB3 H 2.314 0.005 2 284 28 28 GLU HG2 H 2.688 0.011 2 285 28 28 GLU HG3 H 2.566 0.005 2 286 28 28 GLU CA C 58.497 0.032 1 287 28 28 GLU CB C 27.957 0.082 1 288 28 28 GLU CG C 34.188 0.044 1 289 28 28 GLU N N 121.780 0.035 1 290 29 29 SER H H 7.459 0.005 1 291 29 29 SER HA H 4.661 0.007 1 292 29 29 SER HB2 H 4.334 0.011 2 293 29 29 SER HB3 H 4.157 0.006 2 294 29 29 SER CA C 58.377 0.000 1 295 29 29 SER CB C 63.484 0.064 1 296 29 29 SER N N 114.001 0.023 1 297 30 30 ASN H H 8.067 0.003 1 298 30 30 ASN HA H 4.427 0.004 1 299 30 30 ASN HB2 H 2.989 0.002 2 300 30 30 ASN HB3 H 2.806 0.004 2 301 30 30 ASN HD21 H 7.425 0.003 2 302 30 30 ASN HD22 H 6.839 0.003 2 303 30 30 ASN CA C 55.041 0.105 1 304 30 30 ASN CB C 36.344 0.041 1 305 30 30 ASN N N 112.213 0.040 1 306 30 30 ASN ND2 N 112.519 0.026 1 307 31 31 PHE H H 7.861 0.004 1 308 31 31 PHE HA H 4.574 0.007 1 309 31 31 PHE HB2 H 3.246 0.005 2 310 31 31 PHE HB3 H 2.427 0.007 2 311 31 31 PHE HD1 H 6.905 0.007 3 312 31 31 PHE HD2 H 6.905 0.007 3 313 31 31 PHE HE1 H 7.233 0.011 3 314 31 31 PHE HE2 H 7.233 0.011 3 315 31 31 PHE CA C 57.969 0.000 1 316 31 31 PHE CB C 38.699 0.053 1 317 31 31 PHE N N 116.306 0.035 1 318 32 32 ALA H H 8.403 0.009 1 319 32 32 ALA HA H 4.191 0.006 1 320 32 32 ALA HB H 1.303 0.004 1 321 32 32 ALA CA C 53.586 0.027 1 322 32 32 ALA CB C 19.211 0.049 1 323 32 32 ALA N N 121.103 0.037 1 324 33 33 GLY H H 7.258 0.007 1 325 33 33 GLY HA2 H 4.078 0.011 2 326 33 33 GLY HA3 H 3.846 0.009 2 327 33 33 GLY CA C 44.870 0.071 1 328 33 33 GLY N N 100.820 0.032 1 329 34 34 GLY H H 8.978 0.004 1 330 34 34 GLY HA2 H 3.838 0.004 2 331 34 34 GLY HA3 H 5.379 0.006 2 332 34 34 GLY CA C 46.437 0.031 1 333 34 34 GLY N N 108.312 0.031 1 334 35 35 LYS H H 8.756 0.005 1 335 35 35 LYS HA H 4.594 0.006 1 336 35 35 LYS HB2 H 1.866 0.009 2 337 35 35 LYS HB3 H 1.700 0.006 2 338 35 35 LYS HG2 H 1.424 0.012 2 339 35 35 LYS HG3 H 1.318 0.006 2 340 35 35 LYS HD2 H 1.525 0.006 2 341 35 35 LYS HD3 H 1.458 0.010 2 342 35 35 LYS HE2 H 2.693 0.009 2 343 35 35 LYS HE3 H 2.693 0.009 2 344 35 35 LYS CA C 54.655 0.000 1 345 35 35 LYS CB C 37.284 0.026 1 346 35 35 LYS CG C 24.461 0.030 1 347 35 35 LYS CD C 29.452 0.029 1 348 35 35 LYS CE C 42.013 0.029 1 349 35 35 LYS N N 119.929 0.032 1 350 36 36 CYS H H 8.553 0.010 1 351 36 36 CYS HA H 5.364 0.004 1 352 36 36 CYS HB2 H 2.488 0.002 2 353 36 36 CYS HB3 H 2.985 0.003 2 354 36 36 CYS CA C 57.218 0.026 1 355 36 36 CYS CB C 44.150 0.019 1 356 36 36 CYS N N 119.831 0.017 1 357 37 37 VAL H H 9.587 0.002 1 358 37 37 VAL HA H 4.764 0.011 1 359 37 37 VAL HB H 2.310 0.003 1 360 37 37 VAL HG1 H 0.961 0.007 2 361 37 37 VAL HG2 H 0.860 0.002 2 362 37 37 VAL CB C 36.247 0.022 1 363 37 37 VAL CG1 C 22.033 0.036 2 364 37 37 VAL CG2 C 18.921 0.097 2 365 37 37 VAL N N 120.392 0.033 1 366 38 38 HIS H H 8.698 0.003 1 367 38 38 HIS HA H 5.040 0.005 1 368 38 38 HIS HB2 H 2.998 0.004 2 369 38 38 HIS HB3 H 2.932 0.009 2 370 38 38 HIS HD2 H 6.976 0.012 1 371 38 38 HIS CA C 53.975 0.027 1 372 38 38 HIS CB C 29.480 0.017 1 373 38 38 HIS N N 118.311 0.018 1 374 39 39 ILE H H 8.969 0.004 1 375 39 39 ILE HA H 4.302 0.003 1 376 39 39 ILE HB H 1.795 0.005 1 377 39 39 ILE HG12 H 1.360 0.006 2 378 39 39 ILE HG13 H 1.128 0.008 2 379 39 39 ILE HG2 H 0.835 0.007 1 380 39 39 ILE HD1 H 0.738 0.011 1 381 39 39 ILE CA C 59.840 0.048 1 382 39 39 ILE CB C 38.709 0.026 1 383 39 39 ILE CG1 C 26.782 0.045 1 384 39 39 ILE CG2 C 17.126 0.039 1 385 39 39 ILE CD1 C 12.186 0.032 1 386 39 39 ILE N N 124.114 0.021 1 387 40 40 GLY H H 8.715 0.006 1 388 40 40 GLY HA2 H 3.883 0.004 2 389 40 40 GLY HA3 H 3.756 0.004 2 390 40 40 GLY CA C 46.226 0.036 1 391 40 40 GLY N N 115.080 0.022 1 392 41 41 GLN H H 8.672 0.004 1 393 41 41 GLN HA H 4.304 0.002 1 394 41 41 GLN HB2 H 2.258 0.010 2 395 41 41 GLN HB3 H 1.907 0.003 2 396 41 41 GLN HG2 H 2.323 0.006 2 397 41 41 GLN HG3 H 2.323 0.006 2 398 41 41 GLN HE21 H 7.525 0.002 2 399 41 41 GLN HE22 H 6.833 0.002 2 400 41 41 GLN CA C 55.650 0.014 1 401 41 41 GLN CB C 28.480 0.032 1 402 41 41 GLN CG C 34.234 0.039 1 403 41 41 GLN N N 121.798 0.014 1 404 41 41 GLN NE2 N 112.363 0.015 1 405 42 42 SER H H 7.725 0.004 1 406 42 42 SER HA H 4.347 0.005 1 407 42 42 SER HB2 H 4.013 0.011 2 408 42 42 SER HB3 H 3.969 0.009 2 409 42 42 SER CA C 58.072 0.114 1 410 42 42 SER CB C 64.037 0.036 1 411 42 42 SER N N 114.462 0.014 1 412 43 43 LEU H H 8.576 0.002 1 413 43 43 LEU HA H 3.950 0.003 1 414 43 43 LEU HB2 H 1.631 0.010 2 415 43 43 LEU HB3 H 1.566 0.006 2 416 43 43 LEU HG H 1.610 0.001 1 417 43 43 LEU HD1 H 0.866 0.004 2 418 43 43 LEU HD2 H 0.724 0.004 2 419 43 43 LEU CA C 55.295 0.020 1 420 43 43 LEU CB C 41.400 0.011 1 421 43 43 LEU CG C 26.945 0.052 1 422 43 43 LEU CD1 C 24.845 0.000 2 423 43 43 LEU CD2 C 22.713 0.036 2 424 43 43 LEU N N 124.166 0.011 1 425 44 44 ASP H H 8.163 0.004 1 426 44 44 ASP HA H 4.731 0.000 1 427 44 44 ASP HB2 H 2.796 0.005 2 428 44 44 ASP HB3 H 2.644 0.004 2 429 44 44 ASP CB C 39.979 0.035 1 430 44 44 ASP N N 118.797 0.033 1 431 45 45 PHE H H 9.042 0.003 1 432 45 45 PHE HA H 4.920 0.014 1 433 45 45 PHE HB2 H 3.021 0.009 2 434 45 45 PHE HB3 H 2.992 0.008 2 435 45 45 PHE HD1 H 6.959 0.017 3 436 45 45 PHE HD2 H 6.959 0.017 3 437 45 45 PHE HE1 H 7.210 0.012 3 438 45 45 PHE HE2 H 7.210 0.012 3 439 45 45 PHE CA C 57.607 0.098 1 440 45 45 PHE CB C 40.083 0.020 1 441 45 45 PHE N N 123.595 0.040 1 442 46 46 VAL H H 9.555 0.009 1 443 46 46 VAL HA H 4.693 0.008 1 444 46 46 VAL HB H 2.067 0.006 1 445 46 46 VAL HG1 H 0.848 0.005 2 446 46 46 VAL HG2 H 0.848 0.005 2 447 46 46 VAL CA C 59.915 0.000 1 448 46 46 VAL CB C 34.666 0.061 1 449 46 46 VAL CG1 C 21.908 0.024 2 450 46 46 VAL CG2 C 18.687 0.046 2 451 46 46 VAL N N 119.357 0.021 1 452 47 47 CYS H H 9.044 0.005 1 453 47 47 CYS HA H 4.830 0.012 1 454 47 47 CYS HB2 H 3.196 0.003 2 455 47 47 CYS HB3 H 2.313 0.005 2 456 47 47 CYS CB C 38.730 0.056 1 457 47 47 CYS N N 122.793 0.040 1 458 48 48 VAL H H 8.616 0.006 1 459 48 48 VAL HA H 4.533 0.005 1 460 48 48 VAL HB H 1.681 0.002 1 461 48 48 VAL HG1 H 0.703 0.006 2 462 48 48 VAL HG2 H 0.197 0.008 2 463 48 48 VAL CA C 59.817 0.000 1 464 48 48 VAL CB C 34.398 0.020 1 465 48 48 VAL CG1 C 22.161 0.220 1 466 48 48 VAL CG2 C 22.161 0.220 1 467 48 48 VAL N N 129.864 0.029 1 468 49 49 CYS H H 8.652 0.006 1 469 49 49 CYS HA H 5.148 0.009 1 470 49 49 CYS HB2 H 1.029 0.006 2 471 49 49 CYS HB3 H 1.916 0.009 2 472 49 49 CYS CA C 50.429 0.043 1 473 49 49 CYS CB C 33.873 0.044 1 474 49 49 CYS N N 121.329 0.051 1 475 50 50 PHE H H 8.472 0.005 1 476 50 50 PHE HA H 4.949 0.006 1 477 50 50 PHE HB2 H 2.745 0.005 2 478 50 50 PHE HB3 H 2.979 0.006 2 479 50 50 PHE HD1 H 7.041 0.012 3 480 50 50 PHE HD2 H 7.041 0.012 3 481 50 50 PHE HE1 H 7.149 0.008 3 482 50 50 PHE HE2 H 7.149 0.008 3 483 50 50 PHE CA C 54.652 0.033 1 484 50 50 PHE CB C 40.593 0.055 1 485 50 50 PHE N N 119.026 0.028 1 486 51 51 PRO HA H 4.732 0.015 1 487 51 51 PRO HB2 H 2.339 0.005 2 488 51 51 PRO HB3 H 2.054 0.007 2 489 51 51 PRO HG2 H 1.884 0.005 2 490 51 51 PRO HG3 H 1.884 0.005 2 491 51 51 PRO HD2 H 3.738 0.004 2 492 51 51 PRO HD3 H 3.598 0.003 2 493 51 51 PRO CB C 33.209 0.059 1 494 51 51 PRO CG C 27.172 0.022 1 495 51 51 PRO CD C 51.147 0.017 1 496 52 52 LYS H H 8.681 0.005 1 497 52 52 LYS HA H 3.959 0.005 1 498 52 52 LYS HB2 H 1.554 0.003 2 499 52 52 LYS HB3 H 1.554 0.003 2 500 52 52 LYS HG2 H 1.176 0.009 2 501 52 52 LYS HG3 H 1.075 0.004 2 502 52 52 LYS HD2 H 1.541 0.005 2 503 52 52 LYS HD3 H 1.541 0.005 2 504 52 52 LYS HE2 H 2.817 0.010 2 505 52 52 LYS HE3 H 2.778 0.012 2 506 52 52 LYS CA C 57.670 0.026 1 507 52 52 LYS CB C 33.225 0.023 1 508 52 52 LYS CG C 25.140 0.036 1 509 52 52 LYS CD C 29.410 0.024 1 510 52 52 LYS CE C 42.050 0.033 1 511 52 52 LYS N N 119.951 0.057 1 512 53 53 TYR H H 8.215 0.003 1 513 53 53 TYR HA H 4.471 0.002 1 514 53 53 TYR HB2 H 2.985 0.007 2 515 53 53 TYR HB3 H 2.985 0.007 2 516 53 53 TYR HD1 H 7.029 0.009 3 517 53 53 TYR HD2 H 7.029 0.009 3 518 53 53 TYR HE1 H 6.793 0.012 3 519 53 53 TYR HE2 H 6.793 0.012 3 520 53 53 TYR CA C 58.049 0.027 1 521 53 53 TYR CB C 38.268 0.028 1 522 53 53 TYR N N 118.889 0.024 1 523 54 54 TYR H H 7.919 0.005 1 524 54 54 TYR HA H 4.494 0.008 1 525 54 54 TYR HB2 H 3.024 0.007 2 526 54 54 TYR HB3 H 2.899 0.006 2 527 54 54 TYR HD1 H 7.087 0.002 3 528 54 54 TYR HD2 H 7.087 0.002 3 529 54 54 TYR HE1 H 6.817 0.004 3 530 54 54 TYR HE2 H 6.817 0.004 3 531 54 54 TYR CA C 58.101 0.016 1 532 54 54 TYR CB C 39.611 0.042 1 533 54 54 TYR N N 121.087 0.035 1 534 55 55 ILE H H 7.675 0.004 1 535 55 55 ILE HA H 4.008 0.002 1 536 55 55 ILE HB H 1.726 0.002 1 537 55 55 ILE HG12 H 1.355 0.009 2 538 55 55 ILE HG13 H 1.093 0.005 2 539 55 55 ILE HG2 H 0.819 0.002 1 540 55 55 ILE HD1 H 0.809 0.001 1 541 55 55 ILE CA C 61.773 0.018 1 542 55 55 ILE CB C 39.615 0.018 1 543 55 55 ILE CG1 C 27.450 0.100 1 544 55 55 ILE CG2 C 17.708 0.016 1 545 55 55 ILE CD1 C 13.465 0.031 1 546 55 55 ILE N N 124.915 0.012 1 stop_ save_