data_30289 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure ; _BMRB_accession_number 30289 _BMRB_flat_file_name bmr30289.str _Entry_type original _Submission_date 2017-05-01 _Accession_date 2017-05-01 _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 Miears H. L. . 2 Smirnov S. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 280 "13C chemical shifts" 253 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-08 original BMRB . stop_ _Original_release_date 2017-05-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miears H. L. . 2 Smirnov S. L. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Villin-4 _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 7500.623 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; LPAHPYDRLKTTSTDPVSDI DVTRREAYLSSEEFKEKFGM TKEAFYKLPKWKQNKFKMAV QLF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 LEU 2 21 PRO 3 22 ALA 4 23 HIS 5 24 PRO 6 25 TYR 7 26 ASP 8 27 ARG 9 28 LEU 10 29 LYS 11 30 THR 12 31 THR 13 32 SER 14 33 THR 15 34 ASP 16 35 PRO 17 36 VAL 18 37 SER 19 38 ASP 20 39 ILE 21 40 ASP 22 41 VAL 23 42 THR 24 43 ARG 25 44 ARG 26 45 GLU 27 46 ALA 28 47 TYR 29 48 LEU 30 49 SER 31 50 SER 32 51 GLU 33 52 GLU 34 53 PHE 35 54 LYS 36 55 GLU 37 56 LYS 38 57 PHE 39 58 GLY 40 59 MET 41 60 THR 42 61 LYS 43 62 GLU 44 63 ALA 45 64 PHE 46 65 TYR 47 66 LYS 48 67 LEU 49 68 PRO 50 69 LYS 51 70 TRP 52 71 LYS 53 72 GLN 54 73 ASN 55 74 LYS 56 75 PHE 57 76 LYS 58 77 MET 59 78 ALA 60 79 VAL 61 80 GLN 62 81 LEU 63 82 PHE 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 'VLN4, At4g30160, F6G3.190, F9N11.10' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling PIPES 20.0 mM none $entity_1 1.0 mM none 'sodium azide' 0.01 % none 'sodium chloride' 50 mM none stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling PIPES 20.0 mM none $entity_1 1.0 mM none 'sodium azide' 0.01 % none 'sodium chloride' 50 mM none stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details 'TCI probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details 'TCI probe' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details 'TCI probe' save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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_3D_HCC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _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' 50 . mM pH 6.8 . 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 carbon' ppm 43.0 internal indirect . . . 1.0 water H 1 protons ppm 4.78 internal direct . . . 1.0 DSS N 15 nitrogen ppm 117.5 internal indirect . . . 1.0 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 15N-HSQC 13C-HSQC '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D C(CO)NH' '3D HCC(CO)NH' '3D HBHA(CO)NH' '2D HBCBCGCDHD' 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 20 1 LEU H H 8.066 . . 2 20 1 LEU C C 174.812 . . 3 20 1 LEU CA C 52.826 . . 4 20 1 LEU CB C 41.543 . . 5 20 1 LEU N N 124.329 . . 6 21 2 PRO HA H 4.303 . . 7 21 2 PRO HB2 H 2.160 . . 8 21 2 PRO HB3 H 1.540 . . 9 21 2 PRO CA C 62.660 . . 10 21 2 PRO CB C 32.140 . . 11 21 2 PRO CG C 27.252 . . 12 22 3 ALA H H 7.652 . . 13 22 3 ALA HA H 5.237 . . 14 22 3 ALA HB H 1.220 . . 15 22 3 ALA C C 178.084 . . 16 22 3 ALA CA C 50.095 . . 17 22 3 ALA CB C 19.704 . . 18 22 3 ALA N N 120.588 . . 19 23 4 HIS H H 9.011 . . 20 23 4 HIS HA H 5.332 . . 21 23 4 HIS HB2 H 2.740 . . 22 23 4 HIS HB3 H 2.520 . . 23 23 4 HIS HD2 H 6.490 . . 24 23 4 HIS C C 173.127 . . 25 23 4 HIS CA C 53.149 . . 26 23 4 HIS CB C 33.724 . . 27 23 4 HIS CD2 C 117.758 . . 28 23 4 HIS N N 120.710 . . 29 24 5 PRO HA H 4.731 . . 30 24 5 PRO HB2 H 2.679 . . 31 24 5 PRO HB3 H 1.961 . . 32 24 5 PRO CA C 62.303 . . 33 24 5 PRO CB C 32.629 . . 34 24 5 PRO CG C 27.793 . . 35 24 5 PRO N N 134.493 . . 36 25 6 TYR H H 9.882 . . 37 25 6 TYR HA H 3.981 . . 38 25 6 TYR HB2 H 3.089 . . 39 25 6 TYR HB3 H 2.950 . . 40 25 6 TYR HD1 H 7.054 . . 41 25 6 TYR HD2 H 7.054 . . 42 25 6 TYR HE1 H 6.836 . . 43 25 6 TYR HE2 H 6.836 . . 44 25 6 TYR C C 176.871 . . 45 25 6 TYR CA C 62.564 . . 46 25 6 TYR CB C 38.077 . . 47 25 6 TYR CD1 C 133.165 . . 48 25 6 TYR CD2 C 133.165 . . 49 25 6 TYR CE1 C 117.923 . . 50 25 6 TYR CE2 C 117.923 . . 51 25 6 TYR N N 127.170 . . 52 26 7 ASP H H 9.003 . . 53 26 7 ASP HA H 4.061 . . 54 26 7 ASP HB2 H 2.650 . . 55 26 7 ASP HB3 H 2.590 . . 56 26 7 ASP C C 177.889 . . 57 26 7 ASP CA C 57.419 . . 58 26 7 ASP CB C 40.922 . . 59 26 7 ASP N N 115.049 . . 60 27 8 ARG H H 7.763 . . 61 27 8 ARG C C 175.618 . . 62 27 8 ARG CA C 56.742 . . 63 27 8 ARG CB C 33.161 . . 64 27 8 ARG CG C 29.639 . . 65 27 8 ARG N N 114.870 . . 66 28 9 LEU H H 7.430 . . 67 28 9 LEU HA H 4.088 . . 68 28 9 LEU HB2 H 1.625 . . 69 28 9 LEU HB3 H 1.254 . . 70 28 9 LEU HG H 1.451 . . 71 28 9 LEU HD1 H 0.741 . . 72 28 9 LEU HD2 H 1.034 . . 73 28 9 LEU C C 176.377 . . 74 28 9 LEU CA C 55.140 . . 75 28 9 LEU CB C 46.282 . . 76 28 9 LEU CG C 26.373 . . 77 28 9 LEU CD1 C 23.190 . . 78 28 9 LEU N N 120.685 . . 79 29 10 LYS H H 7.348 . . 80 29 10 LYS HA H 4.536 . . 81 29 10 LYS HB2 H 1.817 . . 82 29 10 LYS HB3 H 1.046 . . 83 29 10 LYS C C 179.090 . . 84 29 10 LYS CA C 55.425 . . 85 29 10 LYS CB C 32.075 . . 86 29 10 LYS N N 116.316 . . 87 30 11 THR H H 9.540 . . 88 30 11 THR HA H 3.845 . . 89 30 11 THR HB H 4.390 . . 90 30 11 THR HG2 H 1.161 . . 91 30 11 THR C C 179.095 . . 92 30 11 THR CA C 65.114 . . 93 30 11 THR CB C 68.000 . . 94 30 11 THR CG2 C 21.691 . . 95 30 11 THR N N 114.550 . . 96 31 12 THR H H 6.964 . . 97 31 12 THR HA H 4.331 . . 98 31 12 THR HB H 4.527 . . 99 31 12 THR HG2 H 1.154 . . 100 31 12 THR C C 174.827 . . 101 31 12 THR CA C 60.223 . . 102 31 12 THR CB C 68.152 . . 103 31 12 THR CG2 C 22.329 . . 104 31 12 THR N N 106.745 . . 105 32 13 SER H H 7.261 . . 106 32 13 SER HA H 3.945 . . 107 32 13 SER HB2 H 4.015 . . 108 32 13 SER HB3 H 3.391 . . 109 32 13 SER C C 176.592 . . 110 32 13 SER CA C 59.050 . . 111 32 13 SER CB C 64.355 . . 112 32 13 SER N N 116.041 . . 113 33 14 THR H H 8.751 . . 114 33 14 THR HA H 4.416 . . 115 33 14 THR HG2 H 1.263 . . 116 33 14 THR C C 173.979 . . 117 33 14 THR CA C 61.869 . . 118 33 14 THR CB C 68.702 . . 119 33 14 THR CG2 C 21.832 . . 120 33 14 THR N N 117.344 . . 121 34 15 ASP H H 8.483 . . 122 34 15 ASP HA H 4.899 . . 123 34 15 ASP C C 171.748 . . 124 34 15 ASP CA C 52.000 . . 125 34 15 ASP CB C 41.008 . . 126 34 15 ASP N N 121.893 . . 127 35 16 PRO HA H 4.645 . . 128 35 16 PRO HB2 H 2.179 . . 129 35 16 PRO HB3 H 1.767 . . 130 35 16 PRO CA C 62.654 . . 131 35 16 PRO CB C 32.552 . . 132 35 16 PRO CG C 27.120 . . 133 35 16 PRO N N 136.548 . . 134 36 17 VAL H H 7.563 . . 135 36 17 VAL HA H 4.080 . . 136 36 17 VAL HB H 1.451 . . 137 36 17 VAL HG1 H 0.322 . . 138 36 17 VAL HG2 H 0.298 . . 139 36 17 VAL C C 175.173 . . 140 36 17 VAL CA C 61.056 . . 141 36 17 VAL CB C 32.113 . . 142 36 17 VAL CG1 C 20.232 . . 143 36 17 VAL N N 118.785 . . 144 37 18 SER H H 8.245 . . 145 37 18 SER HA H 4.404 . . 146 37 18 SER HB2 H 3.789 . . 147 37 18 SER HB3 H 3.758 . . 148 37 18 SER C C 173.944 . . 149 37 18 SER CA C 58.458 . . 150 37 18 SER CB C 64.481 . . 151 37 18 SER N N 119.557 . . 152 38 19 ASP H H 8.418 . . 153 38 19 ASP HA H 4.437 . . 154 38 19 ASP HB2 H 2.730 . . 155 38 19 ASP HB3 H 2.648 . . 156 38 19 ASP C C 175.157 . . 157 38 19 ASP CA C 54.840 . . 158 38 19 ASP CB C 39.230 . . 159 38 19 ASP N N 118.301 . . 160 39 20 ILE H H 7.024 . . 161 39 20 ILE HA H 4.254 . . 162 39 20 ILE HB H 1.130 . . 163 39 20 ILE C C 175.026 . . 164 39 20 ILE CA C 59.502 . . 165 39 20 ILE CB C 41.813 . . 166 39 20 ILE N N 110.032 . . 167 40 21 ASP H H 8.261 . . 168 40 21 ASP HA H 4.770 . . 169 40 21 ASP HB2 H 3.177 . . 170 40 21 ASP HB3 H 2.696 . . 171 40 21 ASP C C 177.636 . . 172 40 21 ASP CA C 52.771 . . 173 40 21 ASP CB C 40.191 . . 174 40 21 ASP N N 119.598 . . 175 41 22 VAL H H 8.038 . . 176 41 22 VAL HA H 3.854 . . 177 41 22 VAL HB H 2.405 . . 178 41 22 VAL HG1 H 1.011 . . 179 41 22 VAL HG2 H 0.973 . . 180 41 22 VAL C C 177.282 . . 181 41 22 VAL CA C 63.982 . . 182 41 22 VAL CB C 30.629 . . 183 41 22 VAL CG1 C 21.728 . . 184 41 22 VAL CG2 C 17.433 . . 185 41 22 VAL N N 118.788 . . 186 42 23 THR H H 8.621 . . 187 42 23 THR HA H 4.580 . . 188 42 23 THR HB H 4.414 . . 189 42 23 THR HG2 H 1.294 . . 190 42 23 THR C C 175.406 . . 191 42 23 THR CA C 63.160 . . 192 42 23 THR CB C 69.340 . . 193 42 23 THR CG2 C 21.848 . . 194 42 23 THR N N 113.149 . . 195 43 24 ARG H H 7.986 . . 196 43 24 ARG HA H 5.282 . . 197 43 24 ARG HB2 H 1.947 . . 198 43 24 ARG HB3 H 1.702 . . 199 43 24 ARG C C 176.773 . . 200 43 24 ARG CA C 53.950 . . 201 43 24 ARG CB C 30.700 . . 202 43 24 ARG CG C 25.789 . . 203 43 24 ARG CD C 44.426 . . 204 43 24 ARG N N 122.561 . . 205 44 25 ARG H H 8.719 . . 206 44 25 ARG HA H 3.958 . . 207 44 25 ARG HB2 H 1.965 . . 208 44 25 ARG HB3 H 1.799 . . 209 44 25 ARG HD2 H 1.575 . . 210 44 25 ARG C C 177.662 . . 211 44 25 ARG CA C 61.112 . . 212 44 25 ARG CB C 32.097 . . 213 44 25 ARG CG C 24.083 . . 214 44 25 ARG N N 118.770 . . 215 45 26 GLU H H 9.564 . . 216 45 26 GLU HA H 4.291 . . 217 45 26 GLU HB2 H 2.038 . . 218 45 26 GLU HB3 H 1.969 . . 219 45 26 GLU C C 176.278 . . 220 45 26 GLU CA C 57.967 . . 221 45 26 GLU CB C 27.979 . . 222 45 26 GLU CG C 35.654 . . 223 45 26 GLU N N 113.686 . . 224 46 27 ALA H H 7.979 . . 225 46 27 ALA HA H 4.068 . . 226 46 27 ALA HB H 1.311 . . 227 46 27 ALA C C 178.122 . . 228 46 27 ALA CA C 53.731 . . 229 46 27 ALA CB C 18.772 . . 230 46 27 ALA N N 122.664 . . 231 47 28 TYR H H 7.340 . . 232 47 28 TYR HA H 4.353 . . 233 47 28 TYR HB2 H 3.555 . . 234 47 28 TYR HB3 H 3.149 . . 235 47 28 TYR HD1 H 7.589 . . 236 47 28 TYR HD2 H 7.589 . . 237 47 28 TYR HE1 H 6.949 . . 238 47 28 TYR HE2 H 6.949 . . 239 47 28 TYR C C 174.234 . . 240 47 28 TYR CA C 58.345 . . 241 47 28 TYR CB C 38.810 . . 242 47 28 TYR CD1 C 134.390 . . 243 47 28 TYR CD2 C 134.390 . . 244 47 28 TYR CE1 C 118.544 . . 245 47 28 TYR CE2 C 118.544 . . 246 47 28 TYR N N 113.526 . . 247 48 29 LEU H H 7.143 . . 248 48 29 LEU HA H 4.885 . . 249 48 29 LEU HB2 H 2.291 . . 250 48 29 LEU HB3 H 1.756 . . 251 48 29 LEU HG H 2.032 . . 252 48 29 LEU HD1 H 1.240 . . 253 48 29 LEU HD2 H 1.240 . . 254 48 29 LEU C C 178.442 . . 255 48 29 LEU CA C 54.238 . . 256 48 29 LEU CB C 44.051 . . 257 48 29 LEU CG C 27.284 . . 258 48 29 LEU CD1 C 25.580 . . 259 48 29 LEU CD2 C 25.580 . . 260 48 29 LEU N N 117.466 . . 261 49 30 SER H H 9.813 . . 262 49 30 SER HA H 4.465 . . 263 49 30 SER HB2 H 4.471 . . 264 49 30 SER HB3 H 4.075 . . 265 49 30 SER C C 176.871 . . 266 49 30 SER CA C 57.138 . . 267 49 30 SER CB C 64.469 . . 268 49 30 SER N N 118.558 . . 269 50 31 SER H H 9.231 . . 270 50 31 SER HA H 3.991 . . 271 50 31 SER HB2 H 2.060 . . 272 50 31 SER HB3 H 2.060 . . 273 50 31 SER CA C 62.551 . . 274 50 31 SER N N 117.527 . . 275 51 32 GLU H H 8.801 . . 276 51 32 GLU HA H 4.108 . . 277 51 32 GLU HB2 H 2.071 . . 278 51 32 GLU HB3 H 2.001 . . 279 51 32 GLU HG2 H 2.403 . . 280 51 32 GLU HG3 H 2.318 . . 281 51 32 GLU C C 179.332 . . 282 51 32 GLU CA C 60.037 . . 283 51 32 GLU CB C 29.387 . . 284 51 32 GLU CG C 36.732 . . 285 51 32 GLU N N 120.077 . . 286 52 33 GLU H H 8.167 . . 287 52 33 GLU HA H 4.171 . . 288 52 33 GLU HB2 H 2.152 . . 289 52 33 GLU HB3 H 2.085 . . 290 52 33 GLU C C 178.457 . . 291 52 33 GLU CA C 59.991 . . 292 52 33 GLU CB C 30.127 . . 293 52 33 GLU N N 121.652 . . 294 53 34 PHE H H 9.291 . . 295 53 34 PHE HA H 3.886 . . 296 53 34 PHE HB2 H 3.252 . . 297 53 34 PHE HB3 H 3.037 . . 298 53 34 PHE HD1 H 7.243 . . 299 53 34 PHE HD2 H 7.243 . . 300 53 34 PHE HE1 H 6.151 . . 301 53 34 PHE HE2 H 6.151 . . 302 53 34 PHE HZ H 5.234 . . 303 53 34 PHE C C 177.601 . . 304 53 34 PHE CA C 62.657 . . 305 53 34 PHE CB C 39.586 . . 306 53 34 PHE CD1 C 132.286 . . 307 53 34 PHE CD2 C 132.286 . . 308 53 34 PHE CE1 C 130.541 . . 309 53 34 PHE CE2 C 130.541 . . 310 53 34 PHE CZ C 129.286 . . 311 53 34 PHE N N 120.576 . . 312 54 35 LYS H H 7.914 . . 313 54 35 LYS HA H 4.296 . . 314 54 35 LYS HB2 H 1.929 . . 315 54 35 LYS CA C 59.196 . . 316 54 35 LYS CB C 32.017 . . 317 54 35 LYS CG C 24.929 . . 318 54 35 LYS CD C 29.398 . . 319 54 35 LYS N N 118.748 . . 320 55 36 GLU H H 7.726 . . 321 55 36 GLU HA H 3.926 . . 322 55 36 GLU HB2 H 2.116 . . 323 55 36 GLU HG2 H 2.324 . . 324 55 36 GLU C C 178.270 . . 325 55 36 GLU CA C 59.331 . . 326 55 36 GLU CB C 29.730 . . 327 55 36 GLU CG C 35.963 . . 328 55 36 GLU N N 119.631 . . 329 56 37 LYS H H 7.887 . . 330 56 37 LYS HA H 3.880 . . 331 56 37 LYS HB2 H 1.398 . . 332 56 37 LYS HB3 H 0.857 . . 333 56 37 LYS C C 177.645 . . 334 56 37 LYS CA C 55.922 . . 335 56 37 LYS CB C 31.128 . . 336 56 37 LYS CG C 23.882 . . 337 56 37 LYS CD C 26.666 . . 338 56 37 LYS N N 114.836 . . 339 57 38 PHE H H 8.481 . . 340 57 38 PHE HA H 4.173 . . 341 57 38 PHE HB2 H 2.528 . . 342 57 38 PHE HB3 H 2.307 . . 343 57 38 PHE HD1 H 6.269 . . 344 57 38 PHE HD2 H 6.269 . . 345 57 38 PHE HE1 H 6.467 . . 346 57 38 PHE HE2 H 6.467 . . 347 57 38 PHE HZ H 6.549 . . 348 57 38 PHE C C 176.614 . . 349 57 38 PHE CA C 59.049 . . 350 57 38 PHE CB C 40.061 . . 351 57 38 PHE CD1 C 131.532 . . 352 57 38 PHE CD2 C 131.532 . . 353 57 38 PHE CE1 C 129.254 . . 354 57 38 PHE CE2 C 129.254 . . 355 57 38 PHE CZ C 127.298 . . 356 57 38 PHE N N 112.965 . . 357 58 39 GLY H H 8.147 . . 358 58 39 GLY HA2 H 3.926 . . 359 58 39 GLY HA3 H 3.889 . . 360 58 39 GLY C C 172.804 . . 361 58 39 GLY CA C 46.287 . . 362 58 39 GLY N N 108.582 . . 363 59 40 MET H H 7.497 . . 364 59 40 MET HA H 4.770 . . 365 59 40 MET HB2 H 2.286 . . 366 59 40 MET HB3 H 2.075 . . 367 59 40 MET C C 172.537 . . 368 59 40 MET CA C 53.340 . . 369 59 40 MET CB C 35.354 . . 370 59 40 MET CG C 29.331 . . 371 59 40 MET N N 113.013 . . 372 60 41 THR H H 8.071 . . 373 60 41 THR C C 175.869 . . 374 60 41 THR CA C 60.564 . . 375 60 41 THR CB C 71.000 . . 376 60 41 THR CG2 C 22.179 . . 377 60 41 THR N N 107.077 . . 378 61 42 LYS H H 8.314 . . 379 61 42 LYS HA H 2.985 . . 380 61 42 LYS HB2 H 1.414 . . 381 61 42 LYS HB3 H 1.248 . . 382 61 42 LYS C C 177.278 . . 383 61 42 LYS CA C 60.129 . . 384 61 42 LYS CB C 32.223 . . 385 61 42 LYS CG C 25.120 . . 386 61 42 LYS CD C 30.169 . . 387 61 42 LYS N N 120.947 . . 388 62 43 GLU H H 8.221 . . 389 62 43 GLU HA H 3.915 . . 390 62 43 GLU C C 178.855 . . 391 62 43 GLU CA C 59.724 . . 392 62 43 GLU CB C 29.035 . . 393 62 43 GLU CG C 36.500 . . 394 62 43 GLU N N 115.946 . . 395 63 44 ALA H H 7.419 . . 396 63 44 ALA HA H 3.951 . . 397 63 44 ALA HB H 1.427 . . 398 63 44 ALA C C 180.542 . . 399 63 44 ALA CA C 54.560 . . 400 63 44 ALA CB C 19.134 . . 401 63 44 ALA N N 120.183 . . 402 64 45 PHE H H 8.243 . . 403 64 45 PHE HA H 4.091 . . 404 64 45 PHE HB2 H 2.837 . . 405 64 45 PHE HB3 H 2.771 . . 406 64 45 PHE C C 177.245 . . 407 64 45 PHE CA C 61.156 . . 408 64 45 PHE CB C 40.016 . . 409 64 45 PHE N N 121.629 . . 410 65 46 TYR H H 8.076 . . 411 65 46 TYR HD1 H 7.141 . . 412 65 46 TYR HD2 H 7.141 . . 413 65 46 TYR HE1 H 6.705 . . 414 65 46 TYR HE2 H 6.705 . . 415 65 46 TYR C C 176.639 . . 416 65 46 TYR CA C 60.128 . . 417 65 46 TYR CB C 36.741 . . 418 65 46 TYR CD1 C 133.413 . . 419 65 46 TYR CD2 C 133.413 . . 420 65 46 TYR CE1 C 117.796 . . 421 65 46 TYR CE2 C 117.796 . . 422 65 46 TYR N N 113.468 . . 423 66 47 LYS H H 7.134 . . 424 66 47 LYS C C 177.871 . . 425 66 47 LYS CA C 56.684 . . 426 66 47 LYS CB C 33.253 . . 427 66 47 LYS CG C 25.553 . . 428 66 47 LYS N N 117.111 . . 429 67 48 LEU N N 120.694 . . 430 68 49 PRO HA H 4.407 . . 431 68 49 PRO HB2 H 2.437 . . 432 68 49 PRO HB3 H 1.215 . . 433 68 49 PRO HG2 H 2.121 . . 434 68 49 PRO HG3 H 1.599 . . 435 68 49 PRO HD2 H 3.810 . . 436 68 49 PRO HD3 H 3.810 . . 437 68 49 PRO CA C 62.341 . . 438 68 49 PRO CB C 32.388 . . 439 68 49 PRO N N 134.361 . . 440 69 50 LYS H H 9.052 . . 441 69 50 LYS HA H 3.595 . . 442 69 50 LYS HB2 H 1.974 . . 443 69 50 LYS HG2 H 1.560 . . 444 69 50 LYS C C 178.145 . . 445 69 50 LYS CA C 59.175 . . 446 69 50 LYS CB C 31.329 . . 447 69 50 LYS CG C 24.254 . . 448 69 50 LYS CD C 28.476 . . 449 69 50 LYS N N 125.934 . . 450 70 51 TRP H H 8.300 . . 451 70 51 TRP HA H 4.408 . . 452 70 51 TRP HB2 H 3.483 . . 453 70 51 TRP HB3 H 3.267 . . 454 70 51 TRP HD1 H 7.595 . . 455 70 51 TRP HE1 H 10.535 . . 456 70 51 TRP HE3 H 7.036 . . 457 70 51 TRP HZ2 H 7.531 . . 458 70 51 TRP HH2 H 7.228 . . 459 70 51 TRP C C 178.393 . . 460 70 51 TRP CA C 59.228 . . 461 70 51 TRP CB C 26.839 . . 462 70 51 TRP CD1 C 128.199 . . 463 70 51 TRP CE3 C 122.000 . . 464 70 51 TRP CZ2 C 114.778 . . 465 70 51 TRP CH2 C 124.939 . . 466 70 51 TRP N N 114.817 . . 467 70 51 TRP NE1 N 130.454 . . 468 71 52 LYS H H 6.109 . . 469 71 52 LYS HA H 3.384 . . 470 71 52 LYS HB2 H 1.058 . . 471 71 52 LYS HB3 H 0.139 . . 472 71 52 LYS C C 177.544 . . 473 71 52 LYS CA C 59.016 . . 474 71 52 LYS CB C 32.371 . . 475 71 52 LYS CG C 24.956 . . 476 71 52 LYS CD C 29.695 . . 477 71 52 LYS N N 124.803 . . 478 72 53 GLN H H 7.529 . . 479 72 53 GLN HA H 3.553 . . 480 72 53 GLN HB2 H 1.950 . . 481 72 53 GLN HE21 H 7.380 . . 482 72 53 GLN HE22 H 6.916 . . 483 72 53 GLN C C 179.424 . . 484 72 53 GLN CA C 59.138 . . 485 72 53 GLN CB C 28.209 . . 486 72 53 GLN CG C 32.719 . . 487 72 53 GLN N N 118.531 . . 488 72 53 GLN NE2 N 112.200 . . 489 73 54 ASN H H 8.376 . . 490 73 54 ASN HA H 4.584 . . 491 73 54 ASN HB2 H 2.922 . . 492 73 54 ASN HB3 H 2.530 . . 493 73 54 ASN HD21 H 7.748 . . 494 73 54 ASN HD22 H 7.148 . . 495 73 54 ASN C C 177.262 . . 496 73 54 ASN CA C 56.001 . . 497 73 54 ASN CB C 37.353 . . 498 73 54 ASN N N 115.958 . . 499 73 54 ASN ND2 N 110.010 . . 500 74 55 LYS H H 7.714 . . 501 74 55 LYS HA H 4.118 . . 502 74 55 LYS HB2 H 2.033 . . 503 74 55 LYS HB3 H 1.900 . . 504 74 55 LYS HG2 H 1.690 . . 505 74 55 LYS HG3 H 1.485 . . 506 74 55 LYS HE2 H 3.066 . . 507 74 55 LYS C C 180.156 . . 508 74 55 LYS CA C 59.913 . . 509 74 55 LYS CB C 32.554 . . 510 74 55 LYS CG C 25.004 . . 511 74 55 LYS N N 122.102 . . 512 75 56 PHE H H 8.420 . . 513 75 56 PHE HA H 4.629 . . 514 75 56 PHE HB2 H 3.575 . . 515 75 56 PHE HB3 H 3.575 . . 516 75 56 PHE HD1 H 7.345 . . 517 75 56 PHE HD2 H 7.345 . . 518 75 56 PHE C C 179.616 . . 519 75 56 PHE CA C 60.047 . . 520 75 56 PHE CB C 38.322 . . 521 75 56 PHE CD1 C 130.618 . . 522 75 56 PHE CD2 C 130.618 . . 523 75 56 PHE N N 119.340 . . 524 76 57 LYS H H 8.840 . . 525 76 57 LYS HA H 4.077 . . 526 76 57 LYS HB2 H 2.259 . . 527 76 57 LYS HB3 H 1.840 . . 528 76 57 LYS C C 179.609 . . 529 76 57 LYS CA C 60.844 . . 530 76 57 LYS CB C 32.098 . . 531 76 57 LYS N N 117.993 . . 532 77 58 MET H H 8.959 . . 533 77 58 MET HA H 4.245 . . 534 77 58 MET HB2 H 2.519 . . 535 77 58 MET HB3 H 2.476 . . 536 77 58 MET HG2 H 2.199 . . 537 77 58 MET HG3 H 2.199 . . 538 77 58 MET C C 179.332 . . 539 77 58 MET CA C 59.742 . . 540 77 58 MET CB C 33.113 . . 541 77 58 MET N N 120.808 . . 542 78 59 ALA H H 7.634 . . 543 78 59 ALA HA H 4.248 . . 544 78 59 ALA HB H 1.635 . . 545 78 59 ALA C C 178.684 . . 546 78 59 ALA CA C 54.842 . . 547 78 59 ALA CB C 18.580 . . 548 78 59 ALA N N 120.960 . . 549 79 60 VAL H H 7.040 . . 550 79 60 VAL HA H 4.696 . . 551 79 60 VAL HB H 2.293 . . 552 79 60 VAL HG1 H 0.640 . . 553 79 60 VAL HG2 H 0.580 . . 554 79 60 VAL C C 176.315 . . 555 79 60 VAL CA C 59.470 . . 556 79 60 VAL CB C 31.125 . . 557 79 60 VAL CG1 C 20.861 . . 558 79 60 VAL CG2 C 19.695 . . 559 79 60 VAL N N 105.069 . . 560 80 61 GLN H H 7.941 . . 561 80 61 GLN HA H 4.316 . . 562 80 61 GLN HB2 H 2.574 . . 563 80 61 GLN HB3 H 2.470 . . 564 80 61 GLN HE21 H 7.495 . . 565 80 61 GLN HE22 H 6.522 . . 566 80 61 GLN C C 174.741 . . 567 80 61 GLN CA C 58.749 . . 568 80 61 GLN CB C 24.992 . . 569 80 61 GLN N N 116.691 . . 570 80 61 GLN NE2 N 112.130 . . 571 81 62 LEU H H 8.571 . . 572 81 62 LEU HA H 4.881 . . 573 81 62 LEU HB2 H 2.120 . . 574 81 62 LEU HB3 H 1.505 . . 575 81 62 LEU HG H 1.510 . . 576 81 62 LEU HD1 H 0.867 . . 577 81 62 LEU HD2 H 1.120 . . 578 81 62 LEU C C 174.239 . . 579 81 62 LEU CA C 53.111 . . 580 81 62 LEU CB C 43.341 . . 581 81 62 LEU CG C 26.040 . . 582 81 62 LEU CD1 C 23.580 . . 583 81 62 LEU CD2 C 28.060 . . 584 81 62 LEU N N 113.473 . . 585 82 63 PHE H H 7.738 . . 586 82 63 PHE HA H 4.420 . . 587 82 63 PHE HB2 H 3.026 . . 588 82 63 PHE HB3 H 2.718 . . 589 82 63 PHE HD1 H 7.279 . . 590 82 63 PHE HD2 H 7.279 . . 591 82 63 PHE HE1 H 7.370 . . 592 82 63 PHE HE2 H 7.370 . . 593 82 63 PHE CA C 60.971 . . 594 82 63 PHE CB C 42.590 . . 595 82 63 PHE CD1 C 131.665 . . 596 82 63 PHE CD2 C 131.665 . . 597 82 63 PHE CE1 C 131.540 . . 598 82 63 PHE CE2 C 131.540 . . 599 82 63 PHE N N 126.903 . . stop_ save_