data_11540 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of esf3 ; _BMRB_accession_number 11540 _BMRB_flat_file_name bmr11540.str _Entry_type original _Submission_date 2013-11-05 _Accession_date 2013-11-06 _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 Umetsu Yoshitaka . . 2 Mori Masashi . . 3 Ohki Shinya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 177 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Central cell-derived peptides regulate early embryo patterning in flowering plants' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24723605 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Costa Liliana M. . 2 Marshall Eleanor . . 3 Tesfaye Mesfin . . 4 Silverstein Kevin A.T. . 5 Mori Masashi . . 6 Umetsu Yoshitaka . . 7 Otterbach Sophie L. . 8 Papareddy Ranjith . . 9 Dickinson Hugh G. . 10 Boutiller Kim . . 11 VandenBosch Kathryn A. . 12 Ohki Shinya . . 13 Gutierrez-Marcos Jose F. . stop_ _Journal_abbreviation Science _Journal_volume 344 _Journal_issue 6180 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 168 _Page_last 172 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name esf3 _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 7976.471 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPEKMEVKEIGRSSKIILPA CMHETCSGGFSLKNDCWCCL RLKTKQARCWKEKEFPNAKE LCFANCPPLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLU 4 4 LYS 5 5 MET 6 6 GLU 7 7 VAL 8 8 LYS 9 9 GLU 10 10 ILE 11 11 GLY 12 12 ARG 13 13 SER 14 14 SER 15 15 LYS 16 16 ILE 17 17 ILE 18 18 LEU 19 19 PRO 20 20 ALA 21 21 CYS 22 22 MET 23 23 HIS 24 24 GLU 25 25 THR 26 26 CYS 27 27 SER 28 28 GLY 29 29 GLY 30 30 PHE 31 31 SER 32 32 LEU 33 33 LYS 34 34 ASN 35 35 ASP 36 36 CYS 37 37 TRP 38 38 CYS 39 39 CYS 40 40 LEU 41 41 ARG 42 42 LEU 43 43 LYS 44 44 THR 45 45 LYS 46 46 GLN 47 47 ALA 48 48 ARG 49 49 CYS 50 50 TRP 51 51 LYS 52 52 GLU 53 53 LYS 54 54 GLU 55 55 PHE 56 56 PRO 57 57 ASN 58 58 ALA 59 59 LYS 60 60 GLU 61 61 LEU 62 62 CYS 63 63 PHE 64 64 ALA 65 65 ASN 66 66 CYS 67 67 PRO 68 68 PRO 69 69 LEU 70 70 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2RU1 "Solution Structure Of Esf3" 100.00 70 100.00 100.00 3.48e-42 GB AEE28633 "uncharacterized protein AT1G10717 [Arabidopsis thaliana]" 97.14 90 100.00 100.00 7.43e-41 REF NP_001077509 "uncharacterized protein [Arabidopsis thaliana]" 97.14 90 100.00 100.00 7.43e-41 SP A8MQA5 "RecName: Full=EMBRYO SURROUNDING FACTOR 1.3; AltName: Full=Maternally expressed family protein 1.3; AltName: Full=Maternally ex" 97.14 90 100.00 100.00 7.43e-41 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 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity 'recombinant technology' . TOMATO "MOSAIC VIRUS" . BY-2 'ESTRADIOL INDUCIBLE TOMATO-MOSAIC-VIRUS-BASED VECTOR' PBICER8-C0.3-HUIFN-G-SRZ 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 $entity 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 100 . mM pH 5.8 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 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 2 2 PRO HA H 4.479 . 1 2 2 2 PRO HB2 H 2.297 . 2 3 2 2 PRO HB3 H 1.969 . 2 4 2 2 PRO HG2 H 2.028 . 2 5 2 2 PRO HG3 H 2.028 . 2 6 2 2 PRO HD2 H 3.630 . 2 7 2 2 PRO HD3 H 3.576 . 2 8 2 2 PRO CA C 63.196 . 1 9 2 2 PRO CB C 32.166 . 1 10 2 2 PRO CG C 26.989 . 1 11 2 2 PRO CD C 49.666 . 1 12 3 3 GLU H H 8.638 . 1 13 3 3 GLU HA H 4.333 . 1 14 3 3 GLU HB2 H 2.060 . 2 15 3 3 GLU HB3 H 1.971 . 2 16 3 3 GLU HG2 H 2.388 . 2 17 3 3 GLU HG3 H 2.388 . 2 18 3 3 GLU CA C 55.982 . 1 19 3 3 GLU CB C 29.684 . 1 20 3 3 GLU CG C 33.961 . 1 21 3 3 GLU N N 121.397 . 1 22 4 4 LYS H H 8.378 . 1 23 4 4 LYS N N 122.826 . 1 24 7 7 VAL H H 8.203 . 1 25 7 7 VAL HA H 4.092 . 1 26 7 7 VAL HB H 2.072 . 1 27 7 7 VAL HG1 H 0.953 . 2 28 7 7 VAL HG2 H 0.931 . 2 29 7 7 VAL CA C 62.287 . 1 30 7 7 VAL CB C 32.773 . 1 31 7 7 VAL CG1 C 20.650 . 2 32 7 7 VAL CG2 C 21.186 . 2 33 7 7 VAL N N 125.549 . 1 34 8 8 LYS H H 8.389 . 1 35 8 8 LYS HA H 4.341 . 1 36 8 8 LYS CA C 56.376 . 1 37 8 8 LYS N N 125.232 . 1 38 9 9 GLU H H 8.241 . 1 39 9 9 GLU HA H 4.368 . 1 40 9 9 GLU HB2 H 2.046 . 2 41 9 9 GLU HB3 H 1.947 . 2 42 9 9 GLU HG2 H 2.346 . 2 43 9 9 GLU HG3 H 2.346 . 2 44 9 9 GLU CA C 55.989 . 1 45 9 9 GLU CB C 29.459 . 1 46 9 9 GLU CG C 34.216 . 1 47 9 9 GLU N N 122.438 . 1 48 10 10 ILE H H 8.247 . 1 49 10 10 ILE HA H 4.165 . 1 50 10 10 ILE HB H 1.888 . 1 51 10 10 ILE HG12 H 1.506 . 2 52 10 10 ILE HG13 H 1.213 . 2 53 10 10 ILE HG2 H 0.931 . 1 54 10 10 ILE HD1 H 0.877 . 1 55 10 10 ILE CA C 61.349 . 1 56 10 10 ILE CB C 38.681 . 1 57 10 10 ILE CG1 C 27.314 . 1 58 10 10 ILE CG2 C 17.462 . 1 59 10 10 ILE CD1 C 12.971 . 1 60 10 10 ILE N N 122.664 . 1 61 11 11 GLY H H 8.512 . 1 62 11 11 GLY HA2 H 3.968 . 2 63 11 11 GLY HA3 H 3.968 . 2 64 11 11 GLY CA C 45.238 . 1 65 11 11 GLY N N 112.786 . 1 66 12 12 ARG H H 8.214 . 1 67 12 12 ARG HA H 4.400 . 1 68 12 12 ARG HB2 H 1.911 . 2 69 12 12 ARG HB3 H 1.784 . 2 70 12 12 ARG HG2 H 1.665 . 2 71 12 12 ARG HG3 H 1.665 . 2 72 12 12 ARG HD2 H 3.213 . 2 73 12 12 ARG HD3 H 3.213 . 2 74 12 12 ARG CA C 56.057 . 1 75 12 12 ARG CB C 30.897 . 1 76 12 12 ARG CG C 26.971 . 1 77 12 12 ARG CD C 43.221 . 1 78 12 12 ARG N N 120.768 . 1 79 13 13 SER H H 8.419 . 1 80 13 13 SER HA H 4.510 . 1 81 13 13 SER HB2 H 3.909 . 2 82 13 13 SER HB3 H 3.909 . 2 83 13 13 SER CA C 58.235 . 1 84 13 13 SER CB C 63.779 . 1 85 13 13 SER N N 117.009 . 1 86 14 14 SER H H 8.357 . 1 87 14 14 SER HA H 4.476 . 1 88 14 14 SER HB2 H 3.873 . 2 89 14 14 SER HB3 H 3.873 . 2 90 14 14 SER CA C 58.335 . 1 91 14 14 SER CB C 63.849 . 1 92 14 14 SER N N 118.104 . 1 93 15 15 LYS H H 8.269 . 1 94 15 15 LYS HA H 4.347 . 1 95 15 15 LYS HB2 H 1.813 . 2 96 15 15 LYS HB3 H 1.746 . 2 97 15 15 LYS HG2 H 1.410 . 2 98 15 15 LYS HG3 H 1.410 . 2 99 15 15 LYS HD2 H 1.712 . 2 100 15 15 LYS HD3 H 1.712 . 2 101 15 15 LYS HE2 H 2.997 . 2 102 15 15 LYS HE3 H 2.997 . 2 103 15 15 LYS CA C 56.150 . 1 104 15 15 LYS CB C 33.130 . 1 105 15 15 LYS CG C 24.763 . 1 106 15 15 LYS CD C 29.025 . 1 107 15 15 LYS CE C 42.039 . 1 108 15 15 LYS N N 123.157 . 1 109 16 16 ILE H H 8.134 . 1 110 16 16 ILE HA H 4.156 . 1 111 16 16 ILE HB H 1.827 . 1 112 16 16 ILE HG12 H 1.479 . 2 113 16 16 ILE HG13 H 1.185 . 2 114 16 16 ILE HG2 H 0.884 . 1 115 16 16 ILE HD1 H 0.865 . 1 116 16 16 ILE CA C 60.808 . 1 117 16 16 ILE CB C 38.600 . 1 118 16 16 ILE CG1 C 27.332 . 1 119 16 16 ILE CG2 C 17.470 . 1 120 16 16 ILE CD1 C 12.752 . 1 121 16 16 ILE N N 122.913 . 1 122 17 17 ILE H H 8.335 . 1 123 17 17 ILE HA H 4.802 . 1 124 17 17 ILE HB H 1.843 . 1 125 17 17 ILE HG12 H 1.480 . 2 126 17 17 ILE HG13 H 1.183 . 2 127 17 17 ILE HG2 H 0.839 . 1 128 17 17 ILE HD1 H 0.868 . 1 129 17 17 ILE CA C 58.359 . 1 130 17 17 ILE CB C 38.379 . 1 131 17 17 ILE CG1 C 27.071 . 1 132 17 17 ILE CG2 C 17.356 . 1 133 17 17 ILE CD1 C 12.525 . 1 134 17 17 ILE N N 127.022 . 1 135 18 18 LEU H H 8.374 . 1 136 18 18 LEU HA H 4.981 . 1 137 18 18 LEU HB2 H 1.628 . 2 138 18 18 LEU HB3 H 1.560 . 2 139 18 18 LEU HG H 1.685 . 1 140 18 18 LEU HD1 H 0.962 . 2 141 18 18 LEU HD2 H 0.908 . 2 142 18 18 LEU CA C 51.707 . 1 143 18 18 LEU CB C 42.047 . 1 144 18 18 LEU CG C 27.025 . 1 145 18 18 LEU CD1 C 25.289 . 2 146 18 18 LEU CD2 C 23.248 . 2 147 18 18 LEU N N 129.045 . 1 148 20 20 ALA H H 7.915 . 1 149 20 20 ALA HA H 4.521 . 1 150 20 20 ALA HB H 1.614 . 1 151 20 20 ALA CA C 50.013 . 1 152 20 20 ALA CB C 16.314 . 1 153 20 20 ALA N N 125.536 . 1 154 21 21 CYS H H 8.718 . 1 155 21 21 CYS HA H 4.681 . 1 156 21 21 CYS HB2 H 2.952 . 2 157 21 21 CYS HB3 H 2.952 . 2 158 21 21 CYS CA C 57.318 . 1 159 21 21 CYS CB C 48.486 . 1 160 21 21 CYS N N 121.066 . 1 161 22 22 MET H H 8.804 . 1 162 22 22 MET HA H 4.898 . 1 163 22 22 MET HB2 H 2.055 . 2 164 22 22 MET HB3 H 1.948 . 2 165 22 22 MET HG2 H 2.555 . 2 166 22 22 MET HG3 H 2.508 . 2 167 22 22 MET CA C 53.519 . 1 168 22 22 MET CB C 36.391 . 1 169 22 22 MET CG C 32.264 . 1 170 22 22 MET N N 120.610 . 1 171 23 23 HIS H H 8.782 . 1 172 23 23 HIS HA H 4.093 . 1 173 23 23 HIS HB2 H 2.827 . 2 174 23 23 HIS HB3 H 1.541 . 2 175 23 23 HIS HD2 H 7.267 . 1 176 23 23 HIS CA C 52.681 . 1 177 23 23 HIS CB C 28.136 . 1 178 23 23 HIS N N 127.840 . 1 179 24 24 GLU H H 8.677 . 1 180 24 24 GLU HA H 4.699 . 1 181 24 24 GLU HB2 H 2.148 . 2 182 24 24 GLU HB3 H 1.825 . 2 183 24 24 GLU HG2 H 2.110 . 2 184 24 24 GLU HG3 H 2.110 . 2 185 24 24 GLU CA C 54.487 . 1 186 24 24 GLU CB C 32.546 . 1 187 24 24 GLU CG C 29.117 . 1 188 24 24 GLU N N 125.274 . 1 189 25 25 THR H H 8.370 . 1 190 25 25 THR HA H 4.777 . 1 191 25 25 THR HB H 4.035 . 1 192 25 25 THR HG2 H 1.176 . 1 193 25 25 THR CA C 61.428 . 1 194 25 25 THR CB C 69.495 . 1 195 25 25 THR CG2 C 21.747 . 1 196 25 25 THR N N 115.115 . 1 197 26 26 CYS H H 8.370 . 1 198 26 26 CYS HA H 5.963 . 1 199 26 26 CYS HB2 H 3.486 . 2 200 26 26 CYS HB3 H 2.891 . 2 201 26 26 CYS CA C 59.299 . 1 202 26 26 CYS CB C 44.932 . 1 203 26 26 CYS N N 122.154 . 1 204 27 27 SER H H 8.213 . 1 205 27 27 SER HA H 4.684 . 1 206 27 27 SER HB2 H 3.807 . 2 207 27 27 SER HB3 H 3.753 . 2 208 27 27 SER CA C 54.925 . 1 209 27 27 SER CB C 63.778 . 1 210 27 27 SER N N 115.810 . 1 211 28 28 GLY H H 8.399 . 1 212 28 28 GLY HA2 H 3.979 . 2 213 28 28 GLY HA3 H 3.876 . 2 214 28 28 GLY CA C 45.302 . 1 215 28 28 GLY N N 110.792 . 1 216 29 29 GLY H H 8.164 . 1 217 29 29 GLY HA2 H 3.871 . 2 218 29 29 GLY HA3 H 3.871 . 2 219 29 29 GLY CA C 45.053 . 1 220 29 29 GLY N N 108.718 . 1 221 30 30 PHE H H 8.284 . 1 222 30 30 PHE HA H 4.572 . 1 223 30 30 PHE HB2 H 3.173 . 2 224 30 30 PHE HB3 H 3.039 . 2 225 30 30 PHE HD1 H 7.296 . 3 226 30 30 PHE HD2 H 7.296 . 3 227 30 30 PHE CA C 58.156 . 1 228 30 30 PHE CB C 39.162 . 1 229 30 30 PHE N N 119.797 . 1 230 31 31 SER H H 7.953 . 1 231 31 31 SER HA H 4.352 . 1 232 31 31 SER HB2 H 3.813 . 2 233 31 31 SER HB3 H 3.755 . 2 234 31 31 SER CA C 57.866 . 1 235 31 31 SER CB C 63.802 . 1 236 31 31 SER N N 116.143 . 1 237 32 32 LEU H H 8.278 . 1 238 32 32 LEU HA H 4.272 . 1 239 32 32 LEU HB2 H 1.608 . 2 240 32 32 LEU HB3 H 1.187 . 2 241 32 32 LEU HD1 H 0.861 . 2 242 32 32 LEU HD2 H 0.861 . 2 243 32 32 LEU CA C 55.027 . 1 244 32 32 LEU CB C 42.126 . 1 245 32 32 LEU CD1 C 24.752 . 2 246 32 32 LEU CD2 C 23.003 . 2 247 32 32 LEU N N 123.215 . 1 248 33 33 LYS H H 7.922 . 1 249 33 33 LYS HA H 4.882 . 1 250 33 33 LYS HB2 H 1.750 . 2 251 33 33 LYS HB3 H 1.658 . 2 252 33 33 LYS HD2 H 1.363 . 2 253 33 33 LYS HD3 H 1.363 . 2 254 33 33 LYS HE2 H 2.999 . 2 255 33 33 LYS HE3 H 2.999 . 2 256 33 33 LYS CA C 51.193 . 1 257 33 33 LYS CB C 35.292 . 1 258 33 33 LYS CG C 24.462 . 1 259 33 33 LYS CE C 41.867 . 1 260 33 33 LYS N N 119.635 . 1 261 34 34 ASN H H 8.315 . 1 262 34 34 ASN HA H 5.411 . 1 263 34 34 ASN HB2 H 3.184 . 2 264 34 34 ASN HB3 H 3.184 . 2 265 34 34 ASN HD21 H 7.509 . 2 266 34 34 ASN HD22 H 6.809 . 2 267 34 34 ASN CA C 49.186 . 1 268 34 34 ASN CB C 38.953 . 1 269 34 34 ASN N N 120.707 . 1 270 34 34 ASN ND2 N 112.250 . 1 271 35 35 ASP H H 8.617 . 1 272 35 35 ASP HA H 4.941 . 1 273 35 35 ASP HB2 H 3.195 . 2 274 35 35 ASP HB3 H 3.102 . 2 275 35 35 ASP CA C 51.322 . 1 276 35 35 ASP CB C 32.230 . 1 277 35 35 ASP N N 120.446 . 1 278 36 36 CYS H H 8.583 . 1 279 36 36 CYS HA H 5.248 . 1 280 36 36 CYS HB2 H 3.476 . 2 281 36 36 CYS HB3 H 2.886 . 2 282 36 36 CYS CA C 55.270 . 1 283 36 36 CYS CB C 44.931 . 1 284 36 36 CYS N N 117.642 . 1 285 37 37 TRP H H 9.065 . 1 286 37 37 TRP HA H 5.683 . 1 287 37 37 TRP HB2 H 3.212 . 2 288 37 37 TRP HB3 H 2.906 . 2 289 37 37 TRP HD1 H 7.105 . 1 290 37 37 TRP HE1 H 9.970 . 1 291 37 37 TRP HE3 H 7.566 . 1 292 37 37 TRP HZ2 H 7.242 . 1 293 37 37 TRP HH2 H 6.902 . 1 294 37 37 TRP CA C 56.681 . 1 295 37 37 TRP CB C 30.814 . 1 296 37 37 TRP N N 122.751 . 1 297 37 37 TRP NE1 N 128.764 . 1 298 38 38 CYS H H 9.304 . 1 299 38 38 CYS HA H 5.717 . 1 300 38 38 CYS HB2 H 2.902 . 2 301 38 38 CYS HB3 H 2.902 . 2 302 38 38 CYS CA C 56.301 . 1 303 38 38 CYS CB C 48.482 . 1 304 38 38 CYS N N 121.430 . 1 305 39 39 CYS H H 8.757 . 1 306 39 39 CYS HA H 4.649 . 1 307 39 39 CYS HB2 H 2.622 . 2 308 39 39 CYS HB3 H 3.016 . 2 309 39 39 CYS CA C 56.104 . 1 310 39 39 CYS CB C 41.137 . 1 311 39 39 CYS N N 120.674 . 1 312 40 40 LEU H H 8.409 . 1 313 40 40 LEU HA H 4.305 . 1 314 40 40 LEU HB2 H 1.575 . 2 315 40 40 LEU HB3 H 1.575 . 2 316 40 40 LEU HD1 H 0.864 . 2 317 40 40 LEU HD2 H 0.864 . 2 318 40 40 LEU N N 124.472 . 1 319 41 41 ARG H H 8.452 . 1 320 41 41 ARG HA H 4.486 . 1 321 41 41 ARG HB2 H 1.898 . 2 322 41 41 ARG HB3 H 1.668 . 2 323 41 41 ARG HG2 H 1.616 . 2 324 41 41 ARG HG3 H 1.616 . 2 325 41 41 ARG HD2 H 3.026 . 2 326 41 41 ARG HD3 H 3.026 . 2 327 41 41 ARG CA C 55.255 . 1 328 41 41 ARG CB C 30.811 . 1 329 41 41 ARG CG C 27.035 . 1 330 41 41 ARG CD C 43.511 . 1 331 41 41 ARG N N 122.793 . 1 332 42 42 LEU H H 8.167 . 1 333 42 42 LEU HA H 4.408 . 1 334 42 42 LEU HB2 H 1.740 . 2 335 42 42 LEU HB3 H 1.659 . 2 336 42 42 LEU HG H 1.653 . 1 337 42 42 LEU HD1 H 0.939 . 2 338 42 42 LEU HD2 H 0.939 . 2 339 42 42 LEU CA C 55.480 . 1 340 42 42 LEU CB C 42.972 . 1 341 42 42 LEU CG C 27.209 . 1 342 42 42 LEU CD1 C 25.180 . 2 343 42 42 LEU CD2 C 23.558 . 2 344 42 42 LEU N N 122.038 . 1 345 43 43 LYS H H 8.679 . 1 346 43 43 LYS HA H 4.287 . 1 347 43 43 LYS HB2 H 1.946 . 2 348 43 43 LYS HB3 H 1.857 . 2 349 43 43 LYS HG2 H 1.466 . 2 350 43 43 LYS HG3 H 1.466 . 2 351 43 43 LYS HD2 H 1.693 . 2 352 43 43 LYS HD3 H 1.693 . 2 353 43 43 LYS CA C 57.253 . 1 354 43 43 LYS CB C 32.439 . 1 355 43 43 LYS CG C 25.121 . 1 356 43 43 LYS CD C 29.003 . 1 357 43 43 LYS N N 119.852 . 1 358 44 44 THR H H 7.570 . 1 359 44 44 THR HA H 4.432 . 1 360 44 44 THR HB H 4.403 . 1 361 44 44 THR HG2 H 1.217 . 1 362 44 44 THR CA C 60.848 . 1 363 44 44 THR CB C 69.811 . 1 364 44 44 THR CG2 C 21.680 . 1 365 44 44 THR N N 110.390 . 1 366 45 45 LYS H H 8.250 . 1 367 45 45 LYS HA H 4.200 . 1 368 45 45 LYS HB2 H 1.879 . 2 369 45 45 LYS HB3 H 1.879 . 2 370 45 45 LYS HG2 H 1.444 . 2 371 45 45 LYS HG3 H 1.444 . 2 372 45 45 LYS HD2 H 1.685 . 2 373 45 45 LYS HD3 H 1.685 . 2 374 45 45 LYS CA C 57.262 . 1 375 45 45 LYS CB C 32.179 . 1 376 45 45 LYS CG C 24.904 . 1 377 45 45 LYS CD C 28.875 . 1 378 45 45 LYS N N 119.868 . 1 379 46 46 GLN H H 7.929 . 1 380 46 46 GLN HA H 4.372 . 1 381 46 46 GLN HB2 H 2.053 . 2 382 46 46 GLN HB3 H 1.939 . 2 383 46 46 GLN HG2 H 2.341 . 2 384 46 46 GLN HG3 H 2.341 . 2 385 46 46 GLN HE21 H 6.885 . 2 386 46 46 GLN HE22 H 7.556 . 2 387 46 46 GLN CA C 55.223 . 1 388 46 46 GLN CB C 29.802 . 1 389 46 46 GLN CG C 33.761 . 1 390 46 46 GLN N N 118.559 . 1 391 46 46 GLN NE2 N 112.403 . 1 392 47 47 ALA H H 8.349 . 1 393 47 47 ALA HA H 4.389 . 1 394 47 47 ALA HB H 1.344 . 1 395 47 47 ALA CA C 52.276 . 1 396 47 47 ALA CB C 19.881 . 1 397 47 47 ALA N N 126.585 . 1 398 48 48 ARG H H 8.369 . 1 399 48 48 ARG HA H 4.323 . 1 400 48 48 ARG HB2 H 1.678 . 2 401 48 48 ARG HB3 H 1.678 . 2 402 48 48 ARG HG2 H 1.325 . 2 403 48 48 ARG HG3 H 1.099 . 2 404 48 48 ARG CA C 55.708 . 1 405 48 48 ARG CB C 31.781 . 1 406 48 48 ARG CG C 26.753 . 1 407 48 48 ARG N N 123.045 . 1 408 49 49 CYS H H 8.903 . 1 409 49 49 CYS HA H 5.737 . 1 410 49 49 CYS HB2 H 3.069 . 2 411 49 49 CYS HB3 H 2.599 . 2 412 49 49 CYS CA C 55.607 . 1 413 49 49 CYS CB C 50.418 . 1 414 49 49 CYS N N 120.723 . 1 415 50 50 TRP H H 9.643 . 1 416 50 50 TRP HA H 4.737 . 1 417 50 50 TRP HB2 H 3.372 . 2 418 50 50 TRP HB3 H 2.818 . 2 419 50 50 TRP HD1 H 6.980 . 1 420 50 50 TRP HE1 H 10.039 . 1 421 50 50 TRP HE3 H 7.775 . 1 422 50 50 TRP CA C 58.558 . 1 423 50 50 TRP CB C 32.905 . 1 424 50 50 TRP N N 124.557 . 1 425 50 50 TRP NE1 N 130.725 . 1 426 51 51 LYS H H 9.705 . 1 427 51 51 LYS HB2 H 1.939 . 2 428 51 51 LYS HB3 H 1.725 . 2 429 51 51 LYS HG2 H 1.485 . 2 430 51 51 LYS HG3 H 1.485 . 2 431 51 51 LYS HD2 H 2.247 . 2 432 51 51 LYS HD3 H 2.247 . 2 433 51 51 LYS HE2 H 2.937 . 2 434 51 51 LYS HE3 H 2.937 . 2 435 51 51 LYS N N 125.683 . 1 436 52 52 GLU H H 8.727 . 1 437 52 52 GLU HA H 4.572 . 1 438 52 52 GLU HB2 H 2.344 . 2 439 52 52 GLU HB3 H 2.097 . 2 440 52 52 GLU HG2 H 2.732 . 2 441 52 52 GLU HG3 H 2.388 . 2 442 52 52 GLU CA C 58.831 . 1 443 52 52 GLU CB C 29.940 . 1 444 52 52 GLU CG C 38.564 . 1 445 52 52 GLU N N 125.922 . 1 446 53 53 LYS H H 8.953 . 1 447 53 53 LYS HA H 4.161 . 1 448 53 53 LYS HB2 H 2.141 . 2 449 53 53 LYS HB3 H 1.777 . 2 450 53 53 LYS HG2 H 1.509 . 2 451 53 53 LYS HG3 H 1.509 . 2 452 53 53 LYS HD2 H 1.737 . 2 453 53 53 LYS HD3 H 1.737 . 2 454 53 53 LYS HE2 H 2.941 . 2 455 53 53 LYS HE3 H 2.941 . 2 456 53 53 LYS CA C 58.053 . 1 457 53 53 LYS CB C 32.338 . 1 458 53 53 LYS CG C 25.020 . 1 459 53 53 LYS CD C 29.041 . 1 460 53 53 LYS CE C 41.759 . 1 461 53 53 LYS N N 116.395 . 1 462 54 54 GLU H H 7.005 . 1 463 54 54 GLU HA H 4.126 . 1 464 54 54 GLU HB2 H 1.893 . 2 465 54 54 GLU HB3 H 1.690 . 2 466 54 54 GLU HG2 H 2.037 . 2 467 54 54 GLU HG3 H 2.037 . 2 468 54 54 GLU CA C 56.962 . 1 469 54 54 GLU CB C 31.259 . 1 470 54 54 GLU CG C 35.313 . 1 471 54 54 GLU N N 116.128 . 1 472 55 55 PHE H H 8.152 . 1 473 55 55 PHE HA H 5.160 . 1 474 55 55 PHE HB2 H 3.038 . 2 475 55 55 PHE HB3 H 2.865 . 2 476 55 55 PHE HD1 H 7.584 . 3 477 55 55 PHE HD2 H 7.584 . 3 478 55 55 PHE CA C 54.317 . 1 479 55 55 PHE CB C 41.100 . 1 480 55 55 PHE N N 116.509 . 1 481 56 56 PRO HA H 4.630 . 1 482 56 56 PRO HB2 H 2.475 . 2 483 56 56 PRO HB3 H 2.033 . 2 484 56 56 PRO HG2 H 2.134 . 2 485 56 56 PRO HG3 H 2.134 . 2 486 56 56 PRO HD2 H 3.996 . 2 487 56 56 PRO HD3 H 3.775 . 2 488 56 56 PRO CA C 64.595 . 1 489 56 56 PRO CB C 31.595 . 1 490 56 56 PRO CG C 27.507 . 1 491 56 56 PRO CD C 50.583 . 1 492 57 57 ASN H H 8.763 . 1 493 57 57 ASN HA H 4.944 . 1 494 57 57 ASN HB2 H 2.988 . 2 495 57 57 ASN HB3 H 2.690 . 2 496 57 57 ASN HD21 H 7.579 . 2 497 57 57 ASN HD22 H 6.797 . 2 498 57 57 ASN CA C 51.740 . 1 499 57 57 ASN CB C 35.745 . 1 500 57 57 ASN N N 114.046 . 1 501 57 57 ASN ND2 N 111.456 . 1 502 58 58 ALA H H 7.703 . 1 503 58 58 ALA HA H 3.545 . 1 504 58 58 ALA HB H 1.835 . 1 505 58 58 ALA CA C 56.117 . 1 506 58 58 ALA CB C 20.257 . 1 507 58 58 ALA N N 122.065 . 1 508 59 59 LYS H H 8.218 . 1 509 59 59 LYS HA H 2.451 . 1 510 59 59 LYS HB2 H 0.954 . 2 511 59 59 LYS HB3 H 0.216 . 2 512 59 59 LYS HG2 H 0.182 . 2 513 59 59 LYS HG3 H -0.871 . 2 514 59 59 LYS HD2 H 0.990 . 2 515 59 59 LYS HD3 H 0.990 . 2 516 59 59 LYS HE2 H 2.408 . 2 517 59 59 LYS HE3 H 2.293 . 2 518 59 59 LYS CA C 60.189 . 1 519 59 59 LYS CB C 32.041 . 1 520 59 59 LYS CG C 23.998 . 1 521 59 59 LYS CD C 29.696 . 1 522 59 59 LYS CE C 41.545 . 1 523 59 59 LYS N N 117.102 . 1 524 60 60 GLU H H 7.412 . 1 525 60 60 GLU HA H 3.616 . 1 526 60 60 GLU HB2 H 1.944 . 2 527 60 60 GLU HB3 H 1.813 . 2 528 60 60 GLU HG2 H 2.227 . 2 529 60 60 GLU HG3 H 2.064 . 2 530 60 60 GLU CA C 59.907 . 1 531 60 60 GLU CB C 28.541 . 1 532 60 60 GLU CG C 36.598 . 1 533 60 60 GLU N N 117.223 . 1 534 61 61 LEU H H 7.987 . 1 535 61 61 LEU HA H 3.433 . 1 536 61 61 LEU HB2 H 0.786 . 2 537 61 61 LEU HB3 H 0.022 . 2 538 61 61 LEU HG H 1.207 . 1 539 61 61 LEU HD1 H 0.508 . 2 540 61 61 LEU HD2 H 0.400 . 2 541 61 61 LEU CA C 57.116 . 1 542 61 61 LEU CB C 40.745 . 1 543 61 61 LEU CG C 26.202 . 1 544 61 61 LEU CD1 C 22.076 . 2 545 61 61 LEU CD2 C 26.710 . 2 546 61 61 LEU N N 119.950 . 1 547 62 62 CYS H H 7.506 . 1 548 62 62 CYS HA H 4.481 . 1 549 62 62 CYS HB2 H 2.824 . 2 550 62 62 CYS HB3 H 3.387 . 2 551 62 62 CYS CA C 57.231 . 1 552 62 62 CYS CB C 32.744 . 1 553 62 62 CYS N N 119.386 . 1 554 63 63 PHE H H 8.085 . 1 555 63 63 PHE HA H 3.819 . 1 556 63 63 PHE HB2 H 2.956 . 2 557 63 63 PHE HB3 H 2.864 . 2 558 63 63 PHE HD1 H 7.353 . 3 559 63 63 PHE HD2 H 7.353 . 3 560 63 63 PHE HE1 H 7.223 . 3 561 63 63 PHE HE2 H 7.223 . 3 562 63 63 PHE CB C 38.315 . 1 563 63 63 PHE N N 112.582 . 1 564 64 64 ALA H H 7.658 . 1 565 64 64 ALA HA H 4.196 . 1 566 64 64 ALA HB H 1.317 . 1 567 64 64 ALA CA C 53.612 . 1 568 64 64 ALA CB C 18.975 . 1 569 64 64 ALA N N 118.999 . 1 570 65 65 ASN H H 7.285 . 1 571 65 65 ASN HA H 4.869 . 1 572 65 65 ASN HB2 H 3.012 . 2 573 65 65 ASN HB3 H 2.606 . 2 574 65 65 ASN HD21 H 7.044 . 2 575 65 65 ASN HD22 H 6.677 . 2 576 65 65 ASN CA C 53.433 . 1 577 65 65 ASN CB C 41.302 . 1 578 65 65 ASN N N 115.227 . 1 579 65 65 ASN ND2 N 110.856 . 1 580 66 66 CYS H H 7.648 . 1 581 66 66 CYS HA H 4.636 . 1 582 66 66 CYS HB2 H 3.046 . 2 583 66 66 CYS HB3 H 3.046 . 2 584 66 66 CYS CA C 55.553 . 1 585 66 66 CYS CB C 37.796 . 1 586 66 66 CYS N N 119.848 . 1 587 68 68 PRO HA H 4.447 . 1 588 68 68 PRO HB2 H 2.311 . 2 589 68 68 PRO HB3 H 1.979 . 2 590 68 68 PRO HG2 H 2.033 . 2 591 68 68 PRO HG3 H 2.033 . 2 592 68 68 PRO HD2 H 3.910 . 2 593 68 68 PRO HD3 H 3.648 . 2 594 68 68 PRO CA C 62.822 . 1 595 68 68 PRO CB C 32.181 . 1 596 68 68 PRO CG C 27.131 . 1 597 68 68 PRO CD C 50.554 . 1 598 69 69 LEU H H 8.413 . 1 599 69 69 LEU HA H 4.316 . 1 600 69 69 LEU HB2 H 1.641 . 2 601 69 69 LEU HB3 H 1.641 . 2 602 69 69 LEU HD1 H 0.900 . 2 603 69 69 LEU HD2 H 0.900 . 2 604 69 69 LEU CA C 55.181 . 1 605 69 69 LEU CB C 42.443 . 1 606 69 69 LEU CD1 C 23.708 . 2 607 69 69 LEU CD2 C 24.743 . 2 608 69 69 LEU N N 122.074 . 1 609 70 70 GLU H H 7.877 . 1 610 70 70 GLU HA H 4.292 . 1 611 70 70 GLU HB2 H 2.111 . 2 612 70 70 GLU HB3 H 1.935 . 2 613 70 70 GLU HG2 H 2.337 . 2 614 70 70 GLU N N 124.517 . 1 stop_ save_