data_30565 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Arabidopsis thaliana RALF8 peptide ; _BMRB_accession_number 30565 _BMRB_flat_file_name bmr30565.str _Entry_type original _Submission_date 2019-01-30 _Accession_date 2019-01-30 _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 Lee W. . . 2 Markley J. L. . 3 Frederick R. O. . 4 Miyoshi H. . . 5 Tonelli M. . . 6 Cornilescu G. . . 7 Cornilescu C. . . 8 Sussman M. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 "13C chemical shifts" 221 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-08 update BMRB 'update entry citation' 2019-05-02 original author 'original release' stop_ _Original_release_date 2019-02-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignments and solution structure of the Arabidopsis thaliana RALF8 peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31004454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Frederick R. O. . 2 Miyoshi H. . . 3 Tonelli M. . . 4 Lee W. . . 5 Cornilescu G. . . 6 Cornilescu C. . . 7 Sussman M. R. . 8 Markley J. L. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 28 _Journal_issue 6 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1115 _Page_last 1126 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein RALF-like 8' _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 entity_1 _Molecular_mass 6248.083 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; EASVRYITYPAIDRGDHAVH CDKAHPNTCKKKQANPYRRG CGVLEGCHRETGPKPT ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 SER 4 VAL 5 ARG 6 TYR 7 ILE 8 THR 9 TYR 10 PRO 11 ALA 12 ILE 13 ASP 14 ARG 15 GLY 16 ASP 17 HIS 18 ALA 19 VAL 20 HIS 21 CYS 22 ASP 23 LYS 24 ALA 25 HIS 26 PRO 27 ASN 28 THR 29 CYS 30 LYS 31 LYS 32 LYS 33 GLN 34 ALA 35 ASN 36 PRO 37 TYR 38 ARG 39 ARG 40 GLY 41 CYS 42 GLY 43 VAL 44 LEU 45 GLU 46 GLY 47 CYS 48 HIS 49 ARG 50 GLU 51 THR 52 GLY 53 PRO 54 LYS 55 PRO 56 THR 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 'Mouse-ear cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 'RALFL8, At1g61563, T25B24' 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 . pE-SUMO(Kan) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-13C; U-15N] Rapid ALkalinization Factor-8 (RALF8), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_10 _Saveframe_category software _Name AUDANA _Version . loop_ _Vendor _Address _Electronic_address 'W. Lee, C.M. Petit, G. Cornilescu, J.L. Stark, J.L. Markley' . . stop_ loop_ _Task 'structure calculation' 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 SMILE _Version . loop_ _Vendor _Address _Electronic_address 'J. Ying, F. Delaglio, D.A. Torchia, and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'W. Lee, M. Tonelli, J.L. Markley' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name I-PINE _Version . loop_ _Vendor _Address _Electronic_address 'W. Lee, A. Bahrami, H. Dashti, H.R. Eghbalnia, M. Tonelli, W.M. Westler, J.L. Markley' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Y. Shen, A. Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name PONDEROSA-C/S _Version . loop_ _Vendor _Address _Electronic_address 'W. Lee, J.L. Stark, J.L. Markley' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_9 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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_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_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D C(CO)NH' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $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 GLU HA H 4.020 0.00 . 2 1 1 GLU HB2 H 2.107 0.01 . 3 1 1 GLU HB3 H 2.076 0.00 . 4 1 1 GLU HG2 H 2.360 0.00 . 5 1 1 GLU C C 172.589 0.01 . 6 1 1 GLU CA C 55.659 0.01 . 7 1 1 GLU CB C 30.386 0.01 . 8 1 1 GLU CG C 35.634 0.01 . 9 2 2 ALA H H 8.775 0.00 . 10 2 2 ALA HA H 4.397 0.00 . 11 2 2 ALA HB H 1.403 0.00 . 12 2 2 ALA C C 177.403 0.00 . 13 2 2 ALA CA C 52.583 0.01 . 14 2 2 ALA CB C 19.304 0.02 . 15 2 2 ALA N N 126.417 0.02 . 16 3 3 SER H H 8.432 0.00 . 17 3 3 SER HA H 4.442 0.00 . 18 3 3 SER HB2 H 3.842 0.00 . 19 3 3 SER C C 174.452 0.00 . 20 3 3 SER CA C 58.298 0.01 . 21 3 3 SER CB C 63.802 0.01 . 22 3 3 SER N N 116.127 0.01 . 23 4 4 VAL H H 8.133 0.00 . 24 4 4 VAL HA H 4.081 0.00 . 25 4 4 VAL HB H 1.983 0.00 . 26 4 4 VAL HG1 H 0.789 0.00 . 27 4 4 VAL HG2 H 0.862 0.00 . 28 4 4 VAL C C 175.683 0.00 . 29 4 4 VAL CA C 62.194 0.01 . 30 4 4 VAL CB C 32.794 0.01 . 31 4 4 VAL CG1 C 21.051 0.03 . 32 4 4 VAL CG2 C 20.456 0.05 . 33 4 4 VAL N N 122.018 0.02 . 34 5 5 ARG H H 8.276 0.00 . 35 5 5 ARG HA H 4.273 0.00 . 36 5 5 ARG HB2 H 1.670 0.00 . 37 5 5 ARG HB3 H 1.648 0.00 . 38 5 5 ARG HG3 H 1.486 0.04 . 39 5 5 ARG HD2 H 3.123 0.00 . 40 5 5 ARG C C 175.546 0.00 . 41 5 5 ARG CA C 55.885 0.03 . 42 5 5 ARG CB C 31.040 0.01 . 43 5 5 ARG CG C 27.049 0.00 . 44 5 5 ARG CD C 43.349 0.00 . 45 5 5 ARG N N 124.682 0.01 . 46 6 6 TYR H H 8.145 0.00 . 47 6 6 TYR HA H 4.604 0.00 . 48 6 6 TYR HB2 H 3.010 0.00 . 49 6 6 TYR HB3 H 2.854 0.00 . 50 6 6 TYR C C 175.282 0.00 . 51 6 6 TYR CA C 57.518 0.00 . 52 6 6 TYR CB C 38.818 0.01 . 53 6 6 TYR N N 121.754 0.01 . 54 7 7 ILE H H 8.067 0.00 . 55 7 7 ILE HA H 4.105 0.00 . 56 7 7 ILE HB H 1.706 0.00 . 57 7 7 ILE HG12 H 1.369 0.00 . 58 7 7 ILE HG13 H 1.056 0.00 . 59 7 7 ILE HG2 H 0.666 0.00 . 60 7 7 ILE HD1 H 0.793 0.00 . 61 7 7 ILE C C 175.556 0.00 . 62 7 7 ILE CA C 60.917 0.01 . 63 7 7 ILE CB C 38.994 0.03 . 64 7 7 ILE CG1 C 27.320 0.01 . 65 7 7 ILE CG2 C 17.277 0.00 . 66 7 7 ILE CD1 C 12.808 0.05 . 67 7 7 ILE N N 123.239 0.01 . 68 8 8 THR H H 7.986 0.00 . 69 8 8 THR HA H 4.273 0.00 . 70 8 8 THR HB H 4.037 0.00 . 71 8 8 THR HG2 H 1.081 0.00 . 72 8 8 THR C C 173.443 0.00 . 73 8 8 THR CA C 61.348 0.03 . 74 8 8 THR CB C 70.037 0.01 . 75 8 8 THR CG2 C 21.536 0.08 . 76 8 8 THR N N 118.320 0.01 . 77 9 9 TYR H H 8.270 0.00 . 78 9 9 TYR HB2 H 3.062 0.00 . 79 9 9 TYR HB3 H 2.784 0.00 . 80 9 9 TYR C C 173.775 0.00 . 81 9 9 TYR CA C 55.824 0.00 . 82 9 9 TYR CB C 38.397 0.01 . 83 9 9 TYR N N 123.672 0.01 . 84 10 10 PRO HA H 4.385 0.00 . 85 10 10 PRO HB2 H 2.248 0.00 . 86 10 10 PRO HB3 H 1.895 0.00 . 87 10 10 PRO HG2 H 1.986 0.00 . 88 10 10 PRO HD2 H 3.730 0.00 . 89 10 10 PRO HD3 H 3.601 0.00 . 90 10 10 PRO C C 176.365 0.00 . 91 10 10 PRO CA C 63.115 0.01 . 92 10 10 PRO CB C 32.095 0.01 . 93 10 10 PRO CG C 27.366 0.01 . 94 10 10 PRO CD C 50.657 0.01 . 95 11 11 ALA H H 8.321 0.00 . 96 11 11 ALA HA H 4.319 0.00 . 97 11 11 ALA HB H 1.376 0.00 . 98 11 11 ALA C C 177.778 0.00 . 99 11 11 ALA CA C 52.486 0.02 . 100 11 11 ALA CB C 19.169 0.01 . 101 11 11 ALA N N 124.371 0.01 . 102 12 12 ILE H H 8.053 0.00 . 103 12 12 ILE HA H 4.131 0.00 . 104 12 12 ILE HB H 1.828 0.00 . 105 12 12 ILE HG12 H 1.443 0.00 . 106 12 12 ILE HG13 H 1.158 0.00 . 107 12 12 ILE HG2 H 0.868 0.00 . 108 12 12 ILE HD1 H 0.834 0.00 . 109 12 12 ILE C C 175.767 0.00 . 110 12 12 ILE CA C 61.086 0.01 . 111 12 12 ILE CB C 39.085 0.01 . 112 12 12 ILE CG1 C 27.317 0.00 . 113 12 12 ILE CG2 C 17.480 0.00 . 114 12 12 ILE CD1 C 13.063 0.01 . 115 12 12 ILE N N 119.727 0.01 . 116 13 13 ASP H H 8.403 0.00 . 117 13 13 ASP HA H 4.623 0.00 . 118 13 13 ASP HB2 H 2.732 0.00 . 119 13 13 ASP HB3 H 2.621 0.00 . 120 13 13 ASP C C 176.247 0.00 . 121 13 13 ASP CA C 54.116 0.01 . 122 13 13 ASP CB C 41.364 0.01 . 123 13 13 ASP N N 124.349 0.01 . 124 14 14 ARG H H 8.418 0.00 . 125 14 14 ARG HA H 4.325 0.00 . 126 14 14 ARG HB2 H 1.929 0.00 . 127 14 14 ARG HB3 H 1.745 0.00 . 128 14 14 ARG HG2 H 1.657 0.00 . 129 14 14 ARG HG3 H 1.610 0.00 . 130 14 14 ARG HD2 H 3.175 0.01 . 131 14 14 ARG C C 176.952 0.00 . 132 14 14 ARG CA C 56.208 0.01 . 133 14 14 ARG CB C 30.543 0.01 . 134 14 14 ARG CG C 27.240 0.00 . 135 14 14 ARG CD C 43.358 0.01 . 136 14 14 ARG N N 122.609 0.01 . 137 15 15 GLY H H 8.485 0.00 . 138 15 15 GLY HA2 H 3.909 0.00 . 139 15 15 GLY C C 173.920 0.00 . 140 15 15 GLY CA C 45.475 0.01 . 141 15 15 GLY N N 109.227 0.02 . 142 16 16 ASP H H 8.216 0.00 . 143 16 16 ASP HA H 4.527 0.00 . 144 16 16 ASP HB2 H 2.605 0.00 . 145 16 16 ASP C C 176.264 0.00 . 146 16 16 ASP CA C 54.253 0.01 . 147 16 16 ASP CB C 41.036 0.01 . 148 16 16 ASP N N 119.938 0.00 . 149 17 17 HIS H H 8.390 0.00 . 150 17 17 HIS HA H 4.630 0.00 . 151 17 17 HIS HB2 H 3.268 0.00 . 152 17 17 HIS HB3 H 3.114 0.00 . 153 17 17 HIS C C 174.399 0.00 . 154 17 17 HIS CA C 55.507 0.01 . 155 17 17 HIS CB C 29.271 0.02 . 156 17 17 HIS N N 118.927 0.01 . 157 18 18 ALA H H 8.162 0.00 . 158 18 18 ALA HA H 4.291 0.00 . 159 18 18 ALA HB H 1.306 0.00 . 160 18 18 ALA C C 177.428 0.00 . 161 18 18 ALA CA C 52.512 0.01 . 162 18 18 ALA CB C 19.386 0.00 . 163 18 18 ALA N N 124.362 0.01 . 164 19 19 VAL H H 8.066 0.00 . 165 19 19 VAL HA H 4.028 0.00 . 166 19 19 VAL HB H 1.973 0.00 . 167 19 19 VAL HG1 H 0.850 0.00 . 168 19 19 VAL HG2 H 0.884 0.00 . 169 19 19 VAL C C 175.748 0.00 . 170 19 19 VAL CA C 62.222 0.01 . 171 19 19 VAL CB C 32.836 0.01 . 172 19 19 VAL CG1 C 21.249 0.04 . 173 19 19 VAL CG2 C 20.743 0.10 . 174 19 19 VAL N N 119.308 0.01 . 175 20 20 HIS H H 8.489 0.00 . 176 20 20 HIS HA H 4.715 0.00 . 177 20 20 HIS HB2 H 3.168 0.00 . 178 20 20 HIS HB3 H 3.078 0.00 . 179 20 20 HIS C C 174.016 0.00 . 180 20 20 HIS CA C 55.166 0.02 . 181 20 20 HIS CB C 30.074 0.01 . 182 20 20 HIS N N 123.092 0.01 . 183 21 21 CYS H H 8.407 0.00 . 184 21 21 CYS HA H 4.636 0.01 . 185 21 21 CYS HB2 H 3.137 0.00 . 186 21 21 CYS HB3 H 2.993 0.01 . 187 21 21 CYS C C 173.100 0.00 . 188 21 21 CYS CA C 55.526 0.01 . 189 21 21 CYS CB C 40.391 0.01 . 190 21 21 CYS N N 120.664 0.01 . 191 22 22 ASP H H 8.480 0.00 . 192 22 22 ASP HA H 4.635 0.00 . 193 22 22 ASP HB2 H 2.850 0.00 . 194 22 22 ASP HB3 H 2.766 0.00 . 195 22 22 ASP C C 176.718 0.00 . 196 22 22 ASP CA C 53.143 0.00 . 197 22 22 ASP CB C 41.958 0.00 . 198 22 22 ASP N N 126.376 0.01 . 199 23 23 LYS H H 8.541 0.00 . 200 23 23 LYS HA H 3.926 0.00 . 201 23 23 LYS HB2 H 1.821 0.00 . 202 23 23 LYS HG2 H 1.488 0.00 . 203 23 23 LYS HG3 H 1.454 0.00 . 204 23 23 LYS HD2 H 1.683 0.00 . 205 23 23 LYS HE2 H 2.990 0.00 . 206 23 23 LYS C C 177.082 0.01 . 207 23 23 LYS CA C 58.526 0.01 . 208 23 23 LYS CB C 32.183 0.01 . 209 23 23 LYS CG C 24.975 0.01 . 210 23 23 LYS CD C 29.171 0.01 . 211 23 23 LYS CE C 42.138 0.01 . 212 23 23 LYS N N 123.479 0.01 . 213 24 24 ALA H H 8.078 0.00 . 214 24 24 ALA HA H 4.163 0.00 . 215 24 24 ALA HB H 1.217 0.00 . 216 24 24 ALA C C 177.299 0.00 . 217 24 24 ALA CA C 52.870 0.02 . 218 24 24 ALA CB C 18.868 0.01 . 219 24 24 ALA N N 119.657 0.01 . 220 25 25 HIS H H 7.848 0.00 . 221 25 25 HIS HA H 4.619 0.43 . 222 25 25 HIS HB2 H 3.287 0.00 . 223 25 25 HIS HB3 H 3.052 0.00 . 224 25 25 HIS C C 172.797 0.00 . 225 25 25 HIS CA C 53.517 0.02 . 226 25 25 HIS CB C 29.397 0.00 . 227 25 25 HIS N N 115.383 0.01 . 228 26 26 PRO HA H 4.365 0.00 . 229 26 26 PRO HB2 H 2.295 0.00 . 230 26 26 PRO HB3 H 1.990 0.00 . 231 26 26 PRO HG2 H 1.989 0.00 . 232 26 26 PRO HD2 H 3.640 0.00 . 233 26 26 PRO HD3 H 3.444 0.00 . 234 26 26 PRO C C 178.167 0.00 . 235 26 26 PRO CA C 65.251 0.01 . 236 26 26 PRO CB C 31.981 0.01 . 237 26 26 PRO CG C 27.151 0.01 . 238 26 26 PRO CD C 50.456 0.02 . 239 27 27 ASN H H 8.921 0.00 . 240 27 27 ASN HA H 4.616 0.00 . 241 27 27 ASN HB2 H 2.931 0.01 . 242 27 27 ASN HB3 H 2.901 0.00 . 243 27 27 ASN C C 176.765 0.00 . 244 27 27 ASN CA C 55.393 0.01 . 245 27 27 ASN CB C 37.737 0.00 . 246 27 27 ASN N N 117.497 0.01 . 247 28 28 THR H H 8.182 0.00 . 248 28 28 THR HA H 4.337 0.00 . 249 28 28 THR HB H 4.499 0.00 . 250 28 28 THR HG2 H 1.304 0.00 . 251 28 28 THR C C 174.926 0.00 . 252 28 28 THR CA C 63.019 0.01 . 253 28 28 THR CB C 69.645 0.01 . 254 28 28 THR CG2 C 21.849 0.02 . 255 28 28 THR N N 110.899 0.01 . 256 29 29 CYS H H 7.729 0.00 . 257 29 29 CYS HA H 4.653 0.00 . 258 29 29 CYS HB2 H 3.235 0.00 . 259 29 29 CYS HB3 H 3.203 0.00 . 260 29 29 CYS C C 174.216 0.00 . 261 29 29 CYS CA C 56.610 0.03 . 262 29 29 CYS CB C 43.214 0.01 . 263 29 29 CYS N N 119.993 0.01 . 264 30 30 LYS H H 8.081 0.07 . 265 30 30 LYS HA H 4.302 0.00 . 266 30 30 LYS HB2 H 1.838 0.00 . 267 30 30 LYS HB3 H 1.747 0.00 . 268 30 30 LYS HG2 H 1.449 0.00 . 269 30 30 LYS HG3 H 1.399 0.00 . 270 30 30 LYS HD2 H 1.673 0.00 . 271 30 30 LYS HE2 H 2.992 0.00 . 272 30 30 LYS C C 176.347 0.00 . 273 30 30 LYS CA C 56.452 0.02 . 274 30 30 LYS CB C 33.151 0.01 . 275 30 30 LYS CG C 24.858 0.01 . 276 30 30 LYS CD C 29.155 0.02 . 277 30 30 LYS CE C 42.239 0.00 . 278 30 30 LYS N N 122.216 0.01 . 279 31 31 LYS H H 8.291 0.00 . 280 31 31 LYS HA H 4.284 0.00 . 281 31 31 LYS HB2 H 1.793 0.01 . 282 31 31 LYS HB3 H 1.740 0.00 . 283 31 31 LYS HG2 H 1.449 0.00 . 284 31 31 LYS HG3 H 1.399 0.00 . 285 31 31 LYS HD2 H 1.673 0.00 . 286 31 31 LYS HE2 H 2.992 0.00 . 287 31 31 LYS C C 176.563 0.01 . 288 31 31 LYS CA C 56.435 0.01 . 289 31 31 LYS CB C 33.117 0.01 . 290 31 31 LYS CG C 24.858 0.01 . 291 31 31 LYS CD C 29.157 0.02 . 292 31 31 LYS CE C 42.227 0.00 . 293 31 31 LYS N N 122.680 0.04 . 294 32 32 LYS H H 8.365 0.00 . 295 32 32 LYS HA H 4.272 0.00 . 296 32 32 LYS HB2 H 1.790 0.01 . 297 32 32 LYS HB3 H 1.740 0.00 . 298 32 32 LYS HG2 H 1.448 0.00 . 299 32 32 LYS HG3 H 1.397 0.00 . 300 32 32 LYS HD2 H 1.673 0.00 . 301 32 32 LYS HE2 H 2.991 0.00 . 302 32 32 LYS C C 176.426 0.00 . 303 32 32 LYS CA C 56.424 0.01 . 304 32 32 LYS CB C 33.042 0.01 . 305 32 32 LYS CG C 24.821 0.01 . 306 32 32 LYS CD C 29.154 0.02 . 307 32 32 LYS CE C 42.206 0.00 . 308 32 32 LYS N N 123.151 0.01 . 309 33 33 GLN H H 8.401 0.00 . 310 33 33 GLN HA H 4.299 0.00 . 311 33 33 GLN HB2 H 2.062 0.00 . 312 33 33 GLN HB3 H 1.953 0.00 . 313 33 33 GLN HG2 H 2.352 0.00 . 314 33 33 GLN C C 175.432 0.00 . 315 33 33 GLN CA C 55.578 0.01 . 316 33 33 GLN CB C 29.729 0.00 . 317 33 33 GLN CG C 33.793 0.01 . 318 33 33 GLN N N 122.194 0.01 . 319 34 34 ALA H H 8.391 0.00 . 320 34 34 ALA HA H 4.271 0.00 . 321 34 34 ALA HB H 1.347 0.00 . 322 34 34 ALA C C 177.085 0.00 . 323 34 34 ALA CA C 52.455 0.01 . 324 34 34 ALA CB C 19.416 0.00 . 325 34 34 ALA N N 125.862 0.01 . 326 35 35 ASN H H 8.449 0.00 . 327 35 35 ASN HA H 4.925 0.00 . 328 35 35 ASN HB2 H 2.810 0.00 . 329 35 35 ASN HB3 H 2.692 0.00 . 330 35 35 ASN C C 173.616 0.00 . 331 35 35 ASN CA C 51.224 0.00 . 332 35 35 ASN CB C 38.986 0.00 . 333 35 35 ASN N N 118.986 0.00 . 334 36 36 PRO HA H 4.348 0.00 . 335 36 36 PRO HB2 H 2.150 0.00 . 336 36 36 PRO HB3 H 1.687 0.00 . 337 36 36 PRO HG2 H 1.914 0.00 . 338 36 36 PRO HG3 H 1.703 0.00 . 339 36 36 PRO HD2 H 3.730 0.00 . 340 36 36 PRO HD3 H 3.652 0.00 . 341 36 36 PRO C C 176.553 0.00 . 342 36 36 PRO CA C 63.473 0.01 . 343 36 36 PRO CB C 32.014 0.01 . 344 36 36 PRO CG C 26.880 0.00 . 345 36 36 PRO CD C 50.663 0.01 . 346 37 37 TYR H H 8.101 0.00 . 347 37 37 TYR HA H 4.528 0.00 . 348 37 37 TYR HB2 H 3.047 0.00 . 349 37 37 TYR HB3 H 2.943 0.00 . 350 37 37 TYR C C 175.729 0.00 . 351 37 37 TYR CA C 57.903 0.00 . 352 37 37 TYR CB C 38.355 0.01 . 353 37 37 TYR N N 119.767 0.01 . 354 38 38 ARG H H 7.958 0.00 . 355 38 38 ARG HA H 4.273 0.00 . 356 38 38 ARG HB2 H 1.805 0.00 . 357 38 38 ARG HB3 H 1.711 0.00 . 358 38 38 ARG HG2 H 1.558 0.00 . 359 38 38 ARG HD2 H 3.171 0.00 . 360 38 38 ARG C C 175.625 0.01 . 361 38 38 ARG CA C 55.855 0.04 . 362 38 38 ARG CB C 31.003 0.02 . 363 38 38 ARG CG C 27.025 0.01 . 364 38 38 ARG CD C 43.449 0.01 . 365 38 38 ARG N N 122.875 0.01 . 366 39 39 ARG H H 8.302 0.00 . 367 39 39 ARG HA H 4.268 0.00 . 368 39 39 ARG HB2 H 1.851 0.00 . 369 39 39 ARG HB3 H 1.765 0.00 . 370 39 39 ARG HG2 H 1.651 0.00 . 371 39 39 ARG HG3 H 1.619 0.00 . 372 39 39 ARG HD2 H 3.199 0.00 . 373 39 39 ARG C C 176.770 0.00 . 374 39 39 ARG CA C 56.456 0.01 . 375 39 39 ARG CB C 30.794 0.01 . 376 39 39 ARG CG C 27.202 0.01 . 377 39 39 ARG CD C 43.435 0.00 . 378 39 39 ARG N N 122.561 0.04 . 379 40 40 GLY H H 8.472 0.00 . 380 40 40 GLY HA2 H 3.962 0.00 . 381 40 40 GLY C C 173.828 0.00 . 382 40 40 GLY CA C 45.346 0.01 . 383 40 40 GLY N N 110.392 0.01 . 384 41 41 CYS H H 8.298 0.00 . 385 41 41 CYS HA H 4.632 0.00 . 386 41 41 CYS HB2 H 3.162 0.01 . 387 41 41 CYS HB3 H 3.122 0.00 . 388 41 41 CYS C C 174.687 0.00 . 389 41 41 CYS CA C 56.196 0.01 . 390 41 41 CYS CB C 42.732 0.00 . 391 41 41 CYS N N 118.076 0.00 . 392 42 42 GLY H H 8.760 0.00 . 393 42 42 GLY HA2 H 4.102 0.00 . 394 42 42 GLY HA3 H 3.953 0.00 . 395 42 42 GLY C C 174.569 0.01 . 396 42 42 GLY CA C 45.482 0.01 . 397 42 42 GLY N N 112.326 0.01 . 398 43 43 VAL H H 8.043 0.00 . 399 43 43 VAL HA H 4.076 0.00 . 400 43 43 VAL HB H 2.147 0.00 . 401 43 43 VAL HG1 H 0.949 0.00 . 402 43 43 VAL HG2 H 0.925 0.00 . 403 43 43 VAL C C 177.356 0.00 . 404 43 43 VAL CA C 63.159 0.01 . 405 43 43 VAL CB C 32.462 0.01 . 406 43 43 VAL CG1 C 21.282 0.02 . 407 43 43 VAL CG2 C 20.324 0.01 . 408 43 43 VAL N N 118.994 0.01 . 409 44 44 LEU H H 8.384 0.00 . 410 44 44 LEU HA H 4.217 0.00 . 411 44 44 LEU HB2 H 1.735 0.00 . 412 44 44 LEU HB3 H 1.589 0.00 . 413 44 44 LEU HG H 1.634 0.00 . 414 44 44 LEU HD1 H 0.920 0.00 . 415 44 44 LEU HD2 H 0.865 0.00 . 416 44 44 LEU C C 177.995 0.00 . 417 44 44 LEU CA C 56.462 0.01 . 418 44 44 LEU CB C 41.660 0.00 . 419 44 44 LEU CG C 27.042 0.02 . 420 44 44 LEU CD1 C 24.892 0.00 . 421 44 44 LEU CD2 C 23.283 0.01 . 422 44 44 LEU N N 122.743 0.01 . 423 45 45 GLU H H 8.207 0.00 . 424 45 45 GLU HA H 4.246 0.00 . 425 45 45 GLU HB2 H 2.107 0.01 . 426 45 45 GLU HB3 H 2.081 0.00 . 427 45 45 GLU HG2 H 2.316 0.00 . 428 45 45 GLU HG3 H 2.239 0.00 . 429 45 45 GLU C C 176.926 0.00 . 430 45 45 GLU CA C 57.231 0.00 . 431 45 45 GLU CB C 30.099 0.01 . 432 45 45 GLU CG C 36.596 0.01 . 433 45 45 GLU N N 118.536 0.01 . 434 46 46 GLY H H 8.174 0.00 . 435 46 46 GLY HA2 H 4.062 0.00 . 436 46 46 GLY HA3 H 3.869 0.00 . 437 46 46 GLY C C 174.081 0.00 . 438 46 46 GLY CA C 45.522 0.01 . 439 46 46 GLY N N 108.560 0.01 . 440 47 47 CYS H H 8.128 0.00 . 441 47 47 CYS HA H 4.576 0.00 . 442 47 47 CYS HB2 H 3.146 0.00 . 443 47 47 CYS HB3 H 2.995 0.00 . 444 47 47 CYS C C 174.157 0.01 . 445 47 47 CYS CA C 56.311 0.01 . 446 47 47 CYS CB C 41.918 0.00 . 447 47 47 CYS N N 117.746 0.00 . 448 48 48 HIS H H 8.542 0.00 . 449 48 48 HIS HA H 4.648 0.00 . 450 48 48 HIS HB2 H 3.212 0.00 . 451 48 48 HIS HB3 H 3.135 0.00 . 452 48 48 HIS C C 174.423 0.00 . 453 48 48 HIS CA C 55.827 0.04 . 454 48 48 HIS CB C 29.623 0.01 . 455 48 48 HIS N N 121.010 0.01 . 456 49 49 ARG H H 8.330 0.00 . 457 49 49 ARG HA H 4.321 0.00 . 458 49 49 ARG HB2 H 1.807 0.00 . 459 49 49 ARG HB3 H 1.715 0.01 . 460 49 49 ARG HG2 H 1.572 0.00 . 461 49 49 ARG C C 176.069 0.00 . 462 49 49 ARG CA C 56.134 0.01 . 463 49 49 ARG CB C 31.057 0.01 . 464 49 49 ARG CG C 27.145 0.01 . 465 49 49 ARG CD C 43.386 0.00 . 466 49 49 ARG N N 122.820 0.01 . 467 50 50 GLU H H 8.648 0.00 . 468 50 50 GLU HA H 4.369 0.00 . 469 50 50 GLU HB2 H 2.086 0.00 . 470 50 50 GLU HB3 H 1.953 0.00 . 471 50 50 GLU HG2 H 2.283 0.00 . 472 50 50 GLU C C 176.658 0.00 . 473 50 50 GLU CA C 56.601 0.01 . 474 50 50 GLU CB C 30.201 0.01 . 475 50 50 GLU CG C 36.220 0.01 . 476 50 50 GLU N N 122.679 0.02 . 477 51 51 THR H H 8.251 0.00 . 478 51 51 THR HA H 4.381 0.00 . 479 51 51 THR HB H 4.268 0.00 . 480 51 51 THR HG2 H 1.194 0.00 . 481 51 51 THR C C 174.754 0.00 . 482 51 51 THR CA C 61.737 0.01 . 483 51 51 THR CB C 69.945 0.01 . 484 51 51 THR CG2 C 21.468 0.08 . 485 51 51 THR N N 114.796 0.01 . 486 52 52 GLY H H 8.260 0.00 . 487 52 52 GLY HA2 H 4.146 0.00 . 488 52 52 GLY HA3 H 4.072 0.00 . 489 52 52 GLY C C 171.492 0.00 . 490 52 52 GLY CA C 44.631 0.01 . 491 52 52 GLY N N 111.357 0.01 . 492 53 53 PRO HA H 4.428 0.00 . 493 53 53 PRO HB2 H 2.248 0.00 . 494 53 53 PRO HB3 H 1.884 0.00 . 495 53 53 PRO HG2 H 1.989 0.00 . 496 53 53 PRO HD2 H 3.597 0.00 . 497 53 53 PRO C C 176.852 0.00 . 498 53 53 PRO CA C 62.933 0.01 . 499 53 53 PRO CB C 32.208 0.02 . 500 53 53 PRO CG C 27.157 0.00 . 501 53 53 PRO CD C 49.797 0.00 . 502 54 54 LYS H H 8.412 0.00 . 503 54 54 LYS HA H 4.580 0.00 . 504 54 54 LYS HB2 H 1.817 0.00 . 505 54 54 LYS HB3 H 1.725 0.00 . 506 54 54 LYS HG2 H 1.488 0.00 . 507 54 54 LYS HD2 H 1.683 0.00 . 508 54 54 LYS HE2 H 2.991 0.00 . 509 54 54 LYS C C 174.703 0.00 . 510 54 54 LYS CA C 54.229 0.00 . 511 54 54 LYS CB C 32.577 0.01 . 512 54 54 LYS CG C 24.547 0.00 . 513 54 54 LYS CD C 29.166 0.00 . 514 54 54 LYS CE C 42.184 0.00 . 515 54 54 LYS N N 123.244 0.01 . 516 55 55 PRO HA H 4.475 0.00 . 517 55 55 PRO HB2 H 2.295 0.00 . 518 55 55 PRO HB3 H 1.971 0.00 . 519 55 55 PRO HG2 H 2.042 0.00 . 520 55 55 PRO HG3 H 1.996 0.00 . 521 55 55 PRO HD2 H 3.818 0.00 . 522 55 55 PRO HD3 H 3.651 0.00 . 523 55 55 PRO C C 176.392 0.00 . 524 55 55 PRO CA C 63.451 0.06 . 525 55 55 PRO CB C 32.046 0.01 . 526 55 55 PRO CG C 27.372 0.00 . 527 55 55 PRO CD C 50.760 0.00 . 528 56 56 THR H H 7.817 0.00 . 529 56 56 THR HA H 4.113 0.00 . 530 56 56 THR HB H 4.220 0.00 . 531 56 56 THR HG2 H 1.178 0.00 . 532 56 56 THR C C 179.321 0.00 . 533 56 56 THR CA C 63.254 0.01 . 534 56 56 THR CB C 70.851 0.00 . 535 56 56 THR CG2 C 22.094 0.00 . 536 56 56 THR N N 119.752 0.01 . stop_ save_