data_16350 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the pheromone En-A1 from Euplotes nobilii ; _BMRB_accession_number 16350 _BMRB_flat_file_name bmr16350.str _Entry_type original _Submission_date 2009-06-15 _Accession_date 2009-06-15 _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 Pedrini Bill . . 2 Alimenti Claudio . . 3 Vallesi Adriana . . 4 Luporini Piero . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 313 "13C chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-08 original author . stop_ _Original_release_date 2011-04-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Antarctic and Arctic populations of the ciliate Euplotes nobilii show common pheromone-mediated cell-cell signaling and cross-mating.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21300903 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Di Giuseppe' Graziano . . 2 Erra Fabrizio . . 3 Dini Fernando . . 4 Alimenti Claudio . . 5 Vallesi Adriana . . 6 Pedrini Bill . . 7 Wuthrich Kurt . . 8 Luporini Pierangelo . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3181 _Page_last 3186 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pheromone En-A1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pheromone En-A1' $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 'pheromone En-A1' _Molecular_mass 6523.180 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Mating pheromone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; YNPEDDYTPLTCPHTISVVW YECTENTANCGTACCDSCFE LTGNTMCLLQAGAAGSGCDM E ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASN 3 PRO 4 GLU 5 ASP 6 ASP 7 TYR 8 THR 9 PRO 10 LEU 11 THR 12 CYS 13 PRO 14 HIS 15 THR 16 ILE 17 SER 18 VAL 19 VAL 20 TRP 21 TYR 22 GLU 23 CYS 24 THR 25 GLU 26 ASN 27 THR 28 ALA 29 ASN 30 CYS 31 GLY 32 THR 33 ALA 34 CYS 35 CYS 36 ASP 37 SER 38 CYS 39 PHE 40 GLU 41 LEU 42 THR 43 GLY 44 ASN 45 THR 46 MET 47 CYS 48 LEU 49 LEU 50 GLN 51 ALA 52 GLY 53 ALA 54 ALA 55 GLY 56 SER 57 GLY 58 CYS 59 ASP 60 MET 61 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KK2 "Nmr Solution Structure Of The Pheromone En-A1 From Euplotes Nobilii" 100.00 61 100.00 100.00 1.05e-35 GB ACQ66090 "En-A1 pheromone precursor [Euplotes nobilii]" 100.00 92 100.00 100.00 2.21e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity ciliates 184062 Eukaryota . Euplotes nobilii 4Pyrm4 en-arc1 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 'purified from the natural source' . Euplotes nobilii 4Pyrm4 . 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 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'collection of distance restraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.x loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'simulated annealing' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 24.8 . mM pH 6.0 0.1 pH pressure 1 . atm temperature 298 0.5 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' 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 'pheromone En-A1' _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 TYR HA H 3.839 0.008 1 2 1 1 TYR HB2 H 3.122 0.008 1 3 1 1 TYR HB3 H 2.725 0.008 1 4 1 1 TYR HD1 H 6.882 0.008 3 5 1 1 TYR HD2 H 6.882 0.008 3 6 1 1 TYR HE1 H 6.724 0.008 3 7 1 1 TYR HE2 H 6.724 0.008 3 8 1 1 TYR CA C 57.658 0.200 1 9 1 1 TYR CB C 39.197 0.200 1 10 1 1 TYR CD1 C 132.926 0.200 1 11 1 1 TYR CE1 C 118.240 0.200 1 12 2 2 ASN H H 7.849 0.008 1 13 2 2 ASN HA H 4.814 0.008 1 14 2 2 ASN HB2 H 2.713 0.008 1 15 2 2 ASN HB3 H 2.351 0.008 1 16 2 2 ASN HD21 H 6.791 0.008 1 17 2 2 ASN HD22 H 7.755 0.008 1 18 2 2 ASN CB C 39.545 0.200 1 19 3 3 PRO HA H 4.338 0.008 1 20 3 3 PRO HB2 H 1.969 0.008 1 21 3 3 PRO HB3 H 1.424 0.008 1 22 3 3 PRO HD2 H 3.472 0.008 1 23 3 3 PRO HD3 H 3.431 0.008 1 24 3 3 PRO HG2 H 0.963 0.008 1 25 3 3 PRO HG3 H 1.084 0.008 1 26 3 3 PRO CA C 64.548 0.200 1 27 3 3 PRO CB C 32.163 0.200 1 28 3 3 PRO CD C 49.840 0.200 1 29 3 3 PRO CG C 26.778 0.200 1 30 4 4 GLU H H 9.020 0.008 1 31 4 4 GLU HA H 4.021 0.008 1 32 4 4 GLU HB2 H 2.031 0.008 1 33 4 4 GLU HB3 H 1.925 0.008 1 34 4 4 GLU HG2 H 2.517 0.008 1 35 4 4 GLU HG3 H 2.155 0.008 1 36 4 4 GLU CA C 60.324 0.200 1 37 4 4 GLU CB C 27.691 0.200 1 38 4 4 GLU CG C 37.244 0.200 1 39 5 5 ASP H H 8.413 0.008 1 40 5 5 ASP HA H 4.424 0.008 1 41 5 5 ASP HB2 H 2.782 0.008 1 42 5 5 ASP HB3 H 2.664 0.008 1 43 5 5 ASP CA C 57.011 0.200 1 44 5 5 ASP CB C 39.349 0.200 1 45 6 6 ASP H H 8.149 0.008 1 46 6 6 ASP HA H 5.369 0.008 1 47 6 6 ASP HB2 H 4.174 0.008 1 48 6 6 ASP HB3 H 2.844 0.008 1 49 6 6 ASP CA C 53.649 0.200 1 50 6 6 ASP CB C 43.558 0.200 1 51 7 7 TYR H H 7.326 0.008 1 52 7 7 TYR HA H 5.089 0.008 1 53 7 7 TYR HB2 H 3.253 0.008 1 54 7 7 TYR HB3 H 3.018 0.008 1 55 7 7 TYR HD1 H 7.117 0.008 3 56 7 7 TYR HD2 H 7.117 0.008 3 57 7 7 TYR HE1 H 6.972 0.008 3 58 7 7 TYR HE2 H 6.972 0.008 3 59 7 7 TYR HH H 9.414 0.008 1 60 7 7 TYR CB C 40.532 0.200 1 61 7 7 TYR CD1 C 133.558 0.200 1 62 7 7 TYR CE1 C 117.348 0.200 1 63 8 8 THR H H 7.916 0.008 1 64 8 8 THR HA H 4.598 0.008 1 65 8 8 THR HB H 4.154 0.008 1 66 8 8 THR HG2 H 0.913 0.008 1 67 8 8 THR CB C 69.070 0.200 1 68 8 8 THR CG2 C 24.200 0.200 1 69 9 9 PRO HA H 3.557 0.008 1 70 9 9 PRO HB2 H 2.399 0.008 1 71 9 9 PRO HB3 H 1.918 0.008 1 72 9 9 PRO HD2 H 3.075 0.008 1 73 9 9 PRO HD3 H 3.748 0.008 1 74 9 9 PRO HG2 H 1.861 0.008 1 75 9 9 PRO HG3 H 2.074 0.008 1 76 9 9 PRO CA C 63.584 0.200 1 77 9 9 PRO CB C 32.255 0.200 1 78 9 9 PRO CD C 51.038 0.200 1 79 9 9 PRO CG C 26.154 0.200 1 80 10 10 LEU H H 8.637 0.008 1 81 10 10 LEU HA H 4.029 0.008 1 82 10 10 LEU HB2 H 1.773 0.008 1 83 10 10 LEU HB3 H 1.489 0.008 1 84 10 10 LEU HD1 H 0.868 0.008 1 85 10 10 LEU HD2 H 0.911 0.008 1 86 10 10 LEU HG H 1.651 0.008 1 87 10 10 LEU CA C 57.792 0.200 1 88 10 10 LEU CB C 41.332 0.200 1 89 10 10 LEU CD1 C 22.771 0.200 1 90 10 10 LEU CD2 C 19.294 0.200 1 91 10 10 LEU CG C 26.974 0.200 1 92 11 11 THR H H 6.881 0.008 1 93 11 11 THR HA H 4.410 0.008 1 94 11 11 THR HB H 4.644 0.008 1 95 11 11 THR HG2 H 1.075 0.008 1 96 11 11 THR CA C 59.705 0.200 1 97 11 11 THR CG2 C 21.151 0.200 1 98 12 12 CYS H H 7.107 0.008 1 99 12 12 CYS HA H 4.873 0.008 1 100 12 12 CYS HB2 H 3.440 0.008 1 101 12 12 CYS HB3 H 2.821 0.008 1 102 12 12 CYS CB C 41.379 0.200 1 103 13 13 PRO HA H 4.360 0.008 1 104 13 13 PRO HB2 H 2.068 0.008 1 105 13 13 PRO HB3 H 1.016 0.008 1 106 13 13 PRO HD2 H 4.043 0.008 1 107 13 13 PRO HD3 H 3.392 0.008 1 108 13 13 PRO HG2 H 1.101 0.008 1 109 13 13 PRO HG3 H 1.826 0.008 1 110 13 13 PRO CA C 63.261 0.200 1 111 13 13 PRO CB C 31.443 0.200 1 112 13 13 PRO CD C 51.140 0.200 1 113 13 13 PRO CG C 26.033 0.200 1 114 14 14 HIS H H 7.224 0.008 1 115 14 14 HIS HA H 5.091 0.008 1 116 14 14 HIS HB2 H 3.035 0.008 1 117 14 14 HIS HB3 H 2.757 0.008 1 118 14 14 HIS HD2 H 7.001 0.008 1 119 14 14 HIS HE1 H 7.521 0.008 1 120 14 14 HIS CA C 53.292 0.200 1 121 14 14 HIS CB C 33.412 0.200 1 122 14 14 HIS CD2 C 119.467 0.200 1 123 14 14 HIS CE1 C 138.800 0.200 1 124 15 15 THR H H 8.689 0.008 1 125 15 15 THR HA H 4.393 0.008 1 126 15 15 THR HB H 4.648 0.008 1 127 15 15 THR HG2 H 1.407 0.008 1 128 15 15 THR CA C 61.671 0.200 1 129 15 15 THR CG2 C 21.536 0.200 1 130 16 16 ILE H H 8.689 0.008 1 131 16 16 ILE HA H 3.283 0.008 1 132 16 16 ILE HB H 1.392 0.008 1 133 16 16 ILE HD1 H 0.762 0.008 1 134 16 16 ILE HG12 H 1.094 0.008 1 135 16 16 ILE HG13 H 0.663 0.008 1 136 16 16 ILE HG2 H 0.853 0.008 1 137 16 16 ILE CA C 63.399 0.200 1 138 16 16 ILE CB C 38.310 0.200 1 139 16 16 ILE CD1 C 13.688 0.200 1 140 16 16 ILE CG1 C 28.886 0.200 1 141 16 16 ILE CG2 C 15.577 0.200 1 142 17 17 SER H H 7.606 0.008 1 143 17 17 SER HA H 4.257 0.008 1 144 17 17 SER HB2 H 3.928 0.008 1 145 17 17 SER HB3 H 3.872 0.008 1 146 17 17 SER CA C 60.324 0.200 1 147 17 17 SER CB C 62.783 0.200 1 148 18 18 VAL H H 7.029 0.008 1 149 18 18 VAL HA H 5.094 0.008 1 150 18 18 VAL HB H 2.716 0.008 1 151 18 18 VAL HG1 H 0.883 0.008 1 152 18 18 VAL HG2 H 1.053 0.008 1 153 18 18 VAL CA C 60.315 0.200 1 154 18 18 VAL CB C 33.106 0.200 1 155 18 18 VAL CG1 C 20.607 0.200 1 156 18 18 VAL CG2 C 18.902 0.200 1 157 19 19 VAL H H 7.601 0.008 1 158 19 19 VAL HA H 3.707 0.008 1 159 19 19 VAL HB H 2.313 0.008 1 160 19 19 VAL HG1 H 1.205 0.008 1 161 19 19 VAL HG2 H 1.253 0.008 1 162 19 19 VAL CA C 65.496 0.200 1 163 19 19 VAL CB C 29.639 0.200 1 164 19 19 VAL CG1 C 18.851 0.200 1 165 19 19 VAL CG2 C 21.849 0.200 1 166 20 20 TRP H H 9.111 0.008 1 167 20 20 TRP HA H 4.537 0.008 1 168 20 20 TRP HB2 H 3.373 0.008 1 169 20 20 TRP HB3 H 3.307 0.008 1 170 20 20 TRP HD1 H 7.212 0.008 1 171 20 20 TRP HE1 H 9.978 0.008 1 172 20 20 TRP HE3 H 7.188 0.008 1 173 20 20 TRP HH2 H 6.680 0.008 1 174 20 20 TRP HZ2 H 7.333 0.008 1 175 20 20 TRP HZ3 H 5.990 0.008 1 176 20 20 TRP CA C 60.917 0.200 1 177 20 20 TRP CB C 29.073 0.200 1 178 20 20 TRP CD1 C 127.163 0.200 1 179 20 20 TRP CE3 C 120.545 0.200 1 180 20 20 TRP CH2 C 123.222 0.200 1 181 20 20 TRP CZ2 C 114.224 0.200 1 182 20 20 TRP CZ3 C 119.913 0.200 1 183 21 21 TYR H H 8.743 0.008 1 184 21 21 TYR HA H 4.132 0.008 1 185 21 21 TYR HB2 H 3.308 0.008 1 186 21 21 TYR HB3 H 3.084 0.008 1 187 21 21 TYR HD1 H 7.064 0.008 3 188 21 21 TYR HD2 H 7.064 0.008 3 189 21 21 TYR HE1 H 6.735 0.008 3 190 21 21 TYR HE2 H 6.735 0.008 3 191 21 21 TYR CA C 60.755 0.200 1 192 21 21 TYR CB C 37.875 0.200 1 193 21 21 TYR CD1 C 133.892 0.200 1 194 21 21 TYR CE1 C 117.533 0.200 1 195 22 22 GLU H H 8.736 0.008 1 196 22 22 GLU HA H 3.986 0.008 1 197 22 22 GLU HB2 H 1.709 0.008 1 198 22 22 GLU HB3 H 2.481 0.008 1 199 22 22 GLU HG2 H 0.788 0.008 1 200 22 22 GLU HG3 H 1.124 0.008 1 201 22 22 GLU CA C 58.199 0.200 1 202 22 22 GLU CB C 33.656 0.200 1 203 22 22 GLU CG C 27.171 0.200 1 204 23 23 CYS H H 8.113 0.008 1 205 23 23 CYS HB2 H 2.766 0.008 1 206 23 23 CYS HB3 H 3.346 0.008 1 207 23 23 CYS CB C 34.177 0.200 1 208 24 24 THR H H 7.736 0.008 1 209 24 24 THR HA H 4.398 0.008 1 210 24 24 THR HB H 3.434 0.008 1 211 24 24 THR HG1 H 3.294 0.008 1 212 24 24 THR HG2 H -0.019 0.008 1 213 24 24 THR CA C 62.210 0.200 1 214 24 24 THR CB C 70.967 0.200 1 215 24 24 THR CG2 C 20.622 0.200 1 216 25 25 GLU H H 7.679 0.008 1 217 25 25 GLU HA H 4.533 0.008 1 218 25 25 GLU HB2 H 1.898 0.008 1 219 25 25 GLU HB3 H 1.809 0.008 1 220 25 25 GLU HG2 H 2.308 0.008 1 221 25 25 GLU HG3 H 2.121 0.008 1 222 25 25 GLU CA C 56.661 0.200 1 223 25 25 GLU CB C 32.738 0.200 1 224 25 25 GLU CG C 35.978 0.200 1 225 26 26 ASN H H 7.239 0.008 1 226 26 26 ASN HA H 4.433 0.008 1 227 26 26 ASN HB2 H 1.993 0.008 1 228 26 26 ASN HB3 H 3.008 0.008 1 229 26 26 ASN HD21 H 7.039 0.008 1 230 26 26 ASN HD22 H 9.578 0.008 1 231 26 26 ASN CA C 52.351 0.200 1 232 26 26 ASN CB C 37.246 0.200 1 233 27 27 THR H H 8.927 0.008 1 234 27 27 THR HA H 4.103 0.008 1 235 27 27 THR HB H 4.320 0.008 1 236 27 27 THR HG2 H 1.383 0.008 1 237 27 27 THR CA C 65.146 0.200 1 238 27 27 THR CB C 68.342 0.200 1 239 27 27 THR CG2 C 22.109 0.200 1 240 28 28 ALA H H 7.585 0.008 1 241 28 28 ALA HA H 4.158 0.008 1 242 28 28 ALA HB H 1.340 0.008 1 243 28 28 ALA CA C 54.291 0.200 1 244 28 28 ALA CB C 18.716 0.200 1 245 29 29 ASN H H 6.959 0.008 1 246 29 29 ASN HA H 5.164 0.008 1 247 29 29 ASN HB2 H 2.742 0.008 1 248 29 29 ASN HB3 H 2.704 0.008 1 249 29 29 ASN HD21 H 7.125 0.008 1 250 29 29 ASN HD22 H 7.932 0.008 1 251 29 29 ASN CA C 52.898 0.200 1 252 29 29 ASN CB C 42.711 0.200 1 253 30 30 CYS H H 8.738 0.008 1 254 30 30 CYS HA H 4.475 0.008 1 255 30 30 CYS HB2 H 3.485 0.008 1 256 30 30 CYS HB3 H 2.759 0.008 1 257 30 30 CYS CA C 58.681 0.200 1 258 30 30 CYS CB C 51.426 0.200 1 259 31 31 GLY H H 8.123 0.008 1 260 31 31 GLY HA2 H 5.112 0.008 1 261 31 31 GLY HA3 H 3.515 0.008 1 262 31 31 GLY CA C 44.039 0.200 1 263 32 32 THR H H 7.837 0.008 1 264 32 32 THR HA H 3.424 0.008 1 265 32 32 THR HB H 3.954 0.008 1 266 32 32 THR HG2 H 1.255 0.008 1 267 32 32 THR CA C 66.589 0.200 1 268 32 32 THR CB C 69.400 0.200 1 269 32 32 THR CG2 C 24.966 0.200 1 270 33 33 ALA H H 8.993 0.008 1 271 33 33 ALA HA H 4.118 0.008 1 272 33 33 ALA HB H 1.400 0.008 1 273 33 33 ALA CA C 55.260 0.200 1 274 33 33 ALA CB C 17.049 0.200 1 275 34 34 CYS H H 8.485 0.008 1 276 34 34 CYS HA H 4.258 0.008 1 277 34 34 CYS HB2 H 3.235 0.008 1 278 34 34 CYS HB3 H 3.129 0.008 1 279 34 34 CYS CA C 60.594 0.200 1 280 34 34 CYS CB C 34.128 0.200 1 281 35 35 CYS H H 8.386 0.008 1 282 35 35 CYS HA H 4.604 0.008 1 283 35 35 CYS HB2 H 2.957 0.008 1 284 35 35 CYS HB3 H 2.957 0.008 1 285 35 35 CYS CB C 35.832 0.200 1 286 36 36 ASP H H 9.236 0.008 1 287 36 36 ASP HA H 4.476 0.008 1 288 36 36 ASP HB2 H 2.852 0.008 1 289 36 36 ASP HB3 H 2.770 0.008 1 290 36 36 ASP CA C 56.230 0.200 1 291 36 36 ASP CB C 38.654 0.200 1 292 37 37 SER H H 8.061 0.008 1 293 37 37 SER HA H 4.505 0.008 1 294 37 37 SER HB2 H 4.239 0.008 1 295 37 37 SER HB3 H 4.239 0.008 1 296 37 37 SER CA C 60.459 0.200 1 297 37 37 SER CB C 63.927 0.200 1 298 38 38 CYS H H 7.878 0.008 1 299 38 38 CYS HA H 4.501 0.008 1 300 38 38 CYS HB2 H 3.347 0.008 1 301 38 38 CYS HB3 H 2.932 0.008 1 302 38 38 CYS CA C 60.136 0.200 1 303 38 38 CYS CB C 49.830 0.200 1 304 39 39 PHE H H 8.207 0.008 1 305 39 39 PHE HA H 5.628 0.008 1 306 39 39 PHE HB2 H 2.995 0.008 1 307 39 39 PHE HB3 H 2.724 0.008 1 308 39 39 PHE HD1 H 7.445 0.008 3 309 39 39 PHE HD2 H 7.445 0.008 3 310 39 39 PHE HE1 H 7.071 0.008 3 311 39 39 PHE HE2 H 7.071 0.008 3 312 39 39 PHE HZ H 7.352 0.008 1 313 39 39 PHE CA C 56.354 0.200 1 314 39 39 PHE CB C 43.758 0.200 1 315 39 39 PHE CD1 C 132.926 0.200 1 316 39 39 PHE CE1 C 129.877 0.200 1 317 39 39 PHE CZ C 129.654 0.200 1 318 40 40 GLU H H 8.500 0.008 1 319 40 40 GLU HA H 5.081 0.008 1 320 40 40 GLU HB2 H 2.253 0.008 1 321 40 40 GLU HB3 H 1.994 0.008 1 322 40 40 GLU HG2 H 2.510 0.008 1 323 40 40 GLU HG3 H 2.510 0.008 1 324 40 40 GLU CA C 52.307 0.200 1 325 40 40 GLU CB C 33.029 0.200 1 326 40 40 GLU CG C 33.126 0.200 1 327 41 41 LEU H H 9.023 0.008 1 328 41 41 LEU HA H 3.939 0.008 1 329 41 41 LEU HB2 H 2.102 0.008 1 330 41 41 LEU HB3 H 1.630 0.008 1 331 41 41 LEU HD1 H 0.954 0.008 1 332 41 41 LEU HD2 H 1.020 0.008 1 333 41 41 LEU HG H 1.588 0.008 1 334 41 41 LEU CA C 55.637 0.200 1 335 41 41 LEU CB C 39.759 0.200 1 336 41 41 LEU CD1 C 21.844 0.200 1 337 41 41 LEU CD2 C 25.585 0.200 1 338 41 41 LEU CG C 27.062 0.200 1 339 42 42 THR H H 7.722 0.008 1 340 42 42 THR HA H 3.875 0.008 1 341 42 42 THR HB H 3.980 0.008 1 342 42 42 THR HG2 H 0.777 0.008 1 343 42 42 THR CA C 66.466 0.200 1 344 42 42 THR CB C 67.893 0.200 1 345 42 42 THR CG2 C 21.356 0.200 1 346 43 43 GLY H H 9.763 0.008 1 347 43 43 GLY HA2 H 4.098 0.008 1 348 43 43 GLY HA3 H 3.784 0.008 1 349 43 43 GLY CA C 47.897 0.200 1 350 44 44 ASN H H 7.350 0.008 1 351 44 44 ASN HA H 3.985 0.008 1 352 44 44 ASN HB2 H 2.860 0.008 1 353 44 44 ASN HB3 H 2.472 0.008 1 354 44 44 ASN HD21 H 6.723 0.008 1 355 44 44 ASN HD22 H 7.891 0.008 1 356 44 44 ASN CA C 58.339 0.200 1 357 44 44 ASN CB C 39.157 0.200 1 358 45 45 THR H H 7.869 0.008 1 359 45 45 THR HA H 3.830 0.008 1 360 45 45 THR HB H 4.340 0.008 1 361 45 45 THR HG2 H 1.252 0.008 1 362 45 45 THR CA C 66.385 0.200 1 363 45 45 THR CB C 68.356 0.200 1 364 45 45 THR CG2 C 21.949 0.200 1 365 46 46 MET H H 8.726 0.008 1 366 46 46 MET HA H 4.056 0.008 1 367 46 46 MET HB2 H 2.072 0.008 1 368 46 46 MET HB3 H 2.403 0.008 1 369 46 46 MET HE H 2.068 0.008 1 370 46 46 MET HG2 H 2.790 0.008 1 371 46 46 MET HG3 H 2.586 0.008 1 372 46 46 MET CA C 59.328 0.200 1 373 46 46 MET CB C 32.789 0.200 1 374 46 46 MET CE C 16.303 0.200 1 375 46 46 MET CG C 32.122 0.200 1 376 47 47 CYS H H 8.334 0.008 1 377 47 47 CYS HA H 3.761 0.008 1 378 47 47 CYS HB2 H 3.352 0.008 1 379 47 47 CYS HB3 H 2.372 0.008 1 380 47 47 CYS CA C 59.759 0.200 1 381 47 47 CYS CB C 34.183 0.200 1 382 48 48 LEU H H 8.249 0.008 1 383 48 48 LEU HA H 3.745 0.008 1 384 48 48 LEU HB2 H 1.895 0.008 1 385 48 48 LEU HB3 H 1.322 0.008 1 386 48 48 LEU HD1 H 0.878 0.008 1 387 48 48 LEU HD2 H 0.934 0.008 1 388 48 48 LEU HG H 1.790 0.008 1 389 48 48 LEU CA C 57.685 0.200 1 390 48 48 LEU CB C 41.692 0.200 1 391 48 48 LEU CD1 C 24.351 0.200 1 392 48 48 LEU CD2 C 25.871 0.200 1 393 48 48 LEU CG C 26.549 0.200 1 394 49 49 LEU H H 7.935 0.008 1 395 49 49 LEU HA H 4.022 0.008 1 396 49 49 LEU HB2 H 1.603 0.008 1 397 49 49 LEU HB3 H 1.818 0.008 1 398 49 49 LEU HD1 H 0.884 0.008 1 399 49 49 LEU HD2 H 0.884 0.008 1 400 49 49 LEU HG H 1.772 0.008 1 401 49 49 LEU CA C 57.361 0.200 1 402 49 49 LEU CB C 41.941 0.200 1 403 49 49 LEU CD1 C 23.200 0.200 1 404 49 49 LEU CD2 C 24.824 0.200 1 405 49 49 LEU CG C 26.549 0.200 1 406 50 50 GLN H H 7.929 0.008 1 407 50 50 GLN HA H 4.106 0.008 1 408 50 50 GLN HB2 H 1.763 0.008 1 409 50 50 GLN HB3 H 2.326 0.008 1 410 50 50 GLN HE21 H 7.746 0.008 1 411 50 50 GLN HE22 H 7.026 0.008 1 412 50 50 GLN HG2 H 2.410 0.008 1 413 50 50 GLN HG3 H 2.233 0.008 1 414 50 50 GLN CA C 57.641 0.200 1 415 50 50 GLN CB C 28.111 0.200 1 416 50 50 GLN CG C 32.645 0.200 1 417 51 51 ALA H H 8.988 0.008 1 418 51 51 ALA HA H 4.280 0.008 1 419 51 51 ALA HB H 1.333 0.008 1 420 51 51 ALA CA C 54.129 0.200 1 421 51 51 ALA CB C 17.975 0.200 1 422 52 52 GLY H H 7.679 0.008 1 423 52 52 GLY HA2 H 4.133 0.008 1 424 52 52 GLY HA3 H 3.590 0.008 1 425 52 52 GLY CA C 44.398 0.200 1 426 53 53 ALA H H 7.083 0.008 1 427 53 53 ALA HA H 4.173 0.008 1 428 53 53 ALA HB H 1.460 0.008 1 429 53 53 ALA CA C 52.189 0.200 1 430 53 53 ALA CB C 18.679 0.200 1 431 54 54 ALA H H 8.296 0.008 1 432 54 54 ALA HA H 4.174 0.008 1 433 54 54 ALA HB H 1.423 0.008 1 434 54 54 ALA CA C 53.536 0.200 1 435 54 54 ALA CB C 17.887 0.200 1 436 55 55 GLY H H 8.853 0.008 1 437 55 55 GLY HA2 H 3.807 0.008 1 438 55 55 GLY HA3 H 4.128 0.008 1 439 55 55 GLY CA C 45.093 0.200 1 440 56 56 SER H H 8.222 0.008 1 441 56 56 SER HA H 4.153 0.008 1 442 56 56 SER HB2 H 4.003 0.008 1 443 56 56 SER HB3 H 4.112 0.008 1 444 56 56 SER CA C 59.489 0.200 1 445 56 56 SER CB C 63.234 0.200 1 446 57 57 GLY H H 8.351 0.008 1 447 57 57 GLY HA2 H 4.006 0.008 1 448 57 57 GLY HA3 H 3.792 0.008 1 449 57 57 GLY CA C 45.452 0.200 1 450 58 58 CYS H H 7.928 0.008 1 451 58 58 CYS HA H 4.455 0.008 1 452 58 58 CYS HB2 H 2.675 0.008 1 453 58 58 CYS HB3 H 2.357 0.008 1 454 58 58 CYS CA C 53.456 0.200 1 455 58 58 CYS CB C 40.151 0.200 1 456 59 59 ASP H H 7.976 0.008 1 457 59 59 ASP HA H 4.697 0.008 1 458 59 59 ASP HB2 H 2.971 0.008 1 459 59 59 ASP HB3 H 2.765 0.008 1 460 59 59 ASP CB C 39.400 0.200 1 461 60 60 MET H H 8.347 0.008 1 462 60 60 MET HA H 5.181 0.008 1 463 60 60 MET HB2 H 2.080 0.008 1 464 60 60 MET HB3 H 1.968 0.008 1 465 60 60 MET HE H 1.925 0.008 1 466 60 60 MET HG2 H 2.265 0.008 1 467 60 60 MET HG3 H 2.716 0.008 1 468 60 60 MET CA C 52.104 0.200 1 469 60 60 MET CB C 28.556 0.200 1 470 60 60 MET CE C 14.781 0.200 1 471 60 60 MET CG C 30.977 0.200 1 472 61 61 GLU H H 8.233 0.008 1 473 61 61 GLU HA H 4.112 0.008 1 474 61 61 GLU HB2 H 2.140 0.008 1 475 61 61 GLU HB3 H 1.859 0.008 1 476 61 61 GLU HG2 H 2.265 0.008 1 477 61 61 GLU HG3 H 2.265 0.008 1 478 61 61 GLU CA C 57.685 0.200 1 479 61 61 GLU CB C 30.646 0.200 1 480 61 61 GLU CG C 35.695 0.200 1 stop_ save_