data_16062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the pheromone En-1 of Euplotes nobilii at -1.5 C ; _BMRB_accession_number 16062 _BMRB_flat_file_name bmr16062.str _Entry_type original _Submission_date 2008-12-17 _Accession_date 2008-12-17 _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 Pierangelo . . 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" 266 "13C chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-07-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7326 'Chemical shifts of En-1 at 25 C' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular cold-adaptation: Comparative analysis of two homologous families of psychrophilic and mesophilic signal proteins of the protozoan ciliate, Euplotes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19621350 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alimenti Claudio . . 2 Vallesi Adriana . . 3 Pedrini Bill . . 4 Wuthrich Kurt . . 5 Luporini Pierangelo . . stop_ _Journal_abbreviation 'IUBMB Life' _Journal_volume 61 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 838 _Page_last 845 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name En-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label En-1 $En-1 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_En-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common En-1 _Molecular_mass 5630.097 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'water borne pheromone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; NPEDWFTPDTCAYGDSNTAW TTCTTPGQTCYTCCSSCFDV VGEQACQMSAQC ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 PRO 3 GLU 4 ASP 5 TRP 6 PHE 7 THR 8 PRO 9 ASP 10 THR 11 CYS 12 ALA 13 TYR 14 GLY 15 ASP 16 SER 17 ASN 18 THR 19 ALA 20 TRP 21 THR 22 THR 23 CYS 24 THR 25 THR 26 PRO 27 GLY 28 GLN 29 THR 30 CYS 31 TYR 32 THR 33 CYS 34 CYS 35 SER 36 SER 37 CYS 38 PHE 39 ASP 40 VAL 41 VAL 42 GLY 43 GLU 44 GLN 45 ALA 46 CYS 47 GLN 48 MET 49 SER 50 ALA 51 GLN 52 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 2KC6 "Nmr Solution Structure Of The Pheromone En-1 Of Euplotes Nobilii At -1.5 C" 100.00 52 100.00 100.00 9.46e-28 PDB 2NSV "Nmr Solution Structure Of The Pheromone En-1" 100.00 52 100.00 100.00 9.46e-28 GB ACQ66088 "En-1 pheromone precursor [Euplotes nobilii]" 100.00 83 100.00 100.00 3.18e-29 SP P83441 "RecName: Full=Mating pheromone En-1" 100.00 52 100.00 100.00 9.46e-28 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 $En-1 'Euplotes nobilii' 184062 Eukaryota . Euplotes nobilii AC-1 En-Ant1 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 $En-1 'purified from the natural source' . Euplotes nobilii AC-4 . 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 $En-1 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.4.1 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 1.2 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert, 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 'distance constraint calculation' 'peak assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'torsion angle dynamics simulated annealing' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _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 pH 6.0 0.1 pH temperature 275.0 0.2 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 271.7 0.1 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name En-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 ASN HA H 3.402 0.008 1 2 1 1 ASN HB2 H 2.565 0.008 2 3 1 1 ASN HB3 H 2.565 0.008 2 4 1 1 ASN HD21 H 6.836 0.008 2 5 1 1 ASN HD22 H 7.522 0.008 2 6 1 1 ASN CA C 51.070 0.200 1 7 1 1 ASN CB C 35.185 0.200 1 8 2 2 PRO HA H 3.996 0.008 1 9 2 2 PRO HB2 H 2.273 0.008 2 10 2 2 PRO HB3 H 1.776 0.008 2 11 2 2 PRO HD2 H 3.151 0.008 2 12 2 2 PRO HD3 H 2.900 0.008 2 13 2 2 PRO HG2 H 1.272 0.008 2 14 2 2 PRO HG3 H 0.524 0.008 2 15 2 2 PRO CA C 66.442 0.200 1 16 2 2 PRO CB C 30.824 0.200 1 17 2 2 PRO CD C 49.196 0.200 1 18 2 2 PRO CG C 26.324 0.200 1 19 3 3 GLU H H 8.359 0.008 1 20 3 3 GLU HA H 4.085 0.008 1 21 3 3 GLU HB2 H 1.890 0.008 2 22 3 3 GLU HB3 H 1.890 0.008 2 23 3 3 GLU HG2 H 2.278 0.008 2 24 3 3 GLU HG3 H 2.232 0.008 2 25 3 3 GLU CA C 58.481 0.200 1 26 3 3 GLU CB C 28.167 0.200 1 27 3 3 GLU CG C 34.602 0.200 1 28 4 4 ASP H H 7.555 0.008 1 29 4 4 ASP HA H 4.379 0.008 1 30 4 4 ASP HB2 H 2.549 0.008 2 31 4 4 ASP HB3 H 1.882 0.008 2 32 4 4 ASP CA C 55.752 0.200 1 33 4 4 ASP CB C 40.237 0.200 1 34 5 5 TRP H H 7.357 0.008 1 35 5 5 TRP HA H 5.331 0.008 1 36 5 5 TRP HB2 H 3.804 0.008 2 37 5 5 TRP HB3 H 3.538 0.008 2 38 5 5 TRP HD1 H 7.578 0.008 1 39 5 5 TRP HE1 H 10.493 0.008 1 40 5 5 TRP HE3 H 6.950 0.008 1 41 5 5 TRP HH2 H 6.978 0.008 1 42 5 5 TRP HZ2 H 7.393 0.008 1 43 5 5 TRP HZ3 H 6.531 0.008 1 44 5 5 TRP CA C 54.949 0.200 1 45 5 5 TRP CB C 31.983 0.200 1 46 5 5 TRP CD1 C 126.168 0.200 1 47 5 5 TRP CE3 C 119.114 0.200 1 48 5 5 TRP CH2 C 122.654 0.200 1 49 5 5 TRP CZ2 C 113.276 0.200 1 50 5 5 TRP CZ3 C 120.458 0.200 1 51 6 6 PHE H H 7.664 0.008 1 52 6 6 PHE HA H 5.144 0.008 1 53 6 6 PHE HB2 H 3.821 0.008 2 54 6 6 PHE HB3 H 3.184 0.008 2 55 6 6 PHE HD1 H 7.407 0.008 3 56 6 6 PHE HD2 H 7.407 0.008 3 57 6 6 PHE HE1 H 7.503 0.008 3 58 6 6 PHE HE2 H 7.503 0.008 3 59 6 6 PHE HZ H 7.091 0.008 1 60 6 6 PHE CB C 39.765 0.200 1 61 6 6 PHE CD1 C 131.468 0.200 3 62 6 6 PHE CE1 C 130.650 0.200 3 63 6 6 PHE CZ C 128.515 0.200 1 64 7 7 THR H H 8.099 0.008 1 65 7 7 THR HA H 4.628 0.008 1 66 7 7 THR HB H 4.171 0.008 1 67 7 7 THR HG2 H 1.023 0.008 1 68 7 7 THR CA C 53.988 0.200 1 69 7 7 THR CB C 69.001 0.200 1 70 7 7 THR CG2 C 18.464 0.200 1 71 8 8 PRO HA H 3.311 0.008 1 72 8 8 PRO HB2 H 2.169 0.008 2 73 8 8 PRO HB3 H 1.872 0.008 2 74 8 8 PRO HD2 H 3.684 0.008 2 75 8 8 PRO HD3 H 2.700 0.008 2 76 8 8 PRO HG2 H 1.961 0.008 2 77 8 8 PRO HG3 H 1.835 0.008 2 78 8 8 PRO CA C 63.015 0.200 1 79 8 8 PRO CB C 31.169 0.200 1 80 8 8 PRO CD C 50.659 0.200 1 81 8 8 PRO CG C 25.673 0.200 1 82 9 9 ASP H H 8.798 0.008 1 83 9 9 ASP HA H 4.249 0.008 1 84 9 9 ASP HB2 H 2.618 0.008 2 85 9 9 ASP HB3 H 2.670 0.008 2 86 9 9 ASP CA C 56.899 0.200 1 87 9 9 ASP CB C 39.412 0.200 1 88 10 10 THR H H 6.936 0.008 1 89 10 10 THR HA H 4.405 0.008 1 90 10 10 THR HB H 4.578 0.008 1 91 10 10 THR HG2 H 1.067 0.008 1 92 10 10 THR CA C 59.512 0.200 1 93 10 10 THR CB C 68.463 0.200 1 94 10 10 THR CG2 C 21.078 0.200 1 95 11 11 CYS H H 7.158 0.008 1 96 11 11 CYS HA H 4.563 0.008 1 97 11 11 CYS HB2 H 3.439 0.008 2 98 11 11 CYS HB3 H 2.883 0.008 2 99 11 11 CYS CB C 40.355 0.200 1 100 12 12 ALA H H 8.807 0.008 1 101 12 12 ALA HA H 3.909 0.008 1 102 12 12 ALA HB H 0.727 0.008 1 103 12 12 ALA CA C 52.884 0.200 1 104 12 12 ALA CB C 17.564 0.200 1 105 13 13 TYR H H 7.510 0.008 1 106 13 13 TYR HA H 4.841 0.008 1 107 13 13 TYR HB2 H 3.302 0.008 2 108 13 13 TYR HB3 H 2.677 0.008 2 109 13 13 TYR HD1 H 7.136 0.008 3 110 13 13 TYR HD2 H 7.136 0.008 3 111 13 13 TYR HE1 H 7.056 0.008 3 112 13 13 TYR HE2 H 7.056 0.008 3 113 13 13 TYR CB C 38.900 0.200 1 114 13 13 TYR CD1 C 131.957 0.200 3 115 13 13 TYR CE1 C 118.049 0.200 3 116 14 14 GLY H H 9.002 0.008 1 117 14 14 GLY HA2 H 4.144 0.008 2 118 14 14 GLY HA3 H 3.971 0.008 2 119 14 14 GLY CA C 46.044 0.200 1 120 15 15 ASP H H 7.322 0.008 1 121 15 15 ASP HA H 4.789 0.008 1 122 15 15 ASP HB2 H 2.678 0.008 2 123 15 15 ASP HB3 H 2.788 0.008 2 124 15 15 ASP CB C 43.563 0.200 1 125 16 16 SER H H 8.796 0.008 1 126 16 16 SER HA H 3.006 0.008 1 127 16 16 SER HB2 H 3.285 0.008 2 128 16 16 SER HB3 H 3.539 0.008 2 129 16 16 SER CA C 61.150 0.200 1 130 16 16 SER CB C 61.849 0.200 1 131 17 17 ASN H H 8.281 0.008 1 132 17 17 ASN HA H 4.679 0.008 1 133 17 17 ASN HB2 H 2.841 0.008 2 134 17 17 ASN HB3 H 2.841 0.008 2 135 17 17 ASN HD21 H 7.158 0.008 2 136 17 17 ASN HD22 H 7.973 0.008 2 137 17 17 ASN CA C 56.624 0.200 1 138 17 17 ASN CB C 38.066 0.200 1 139 18 18 THR H H 9.130 0.008 1 140 18 18 THR HA H 3.888 0.008 1 141 18 18 THR HB H 3.958 0.008 1 142 18 18 THR HG2 H 1.187 0.008 1 143 18 18 THR CA C 65.897 0.200 1 144 18 18 THR CB C 67.277 0.200 1 145 18 18 THR CG2 C 21.119 0.200 1 146 19 19 ALA H H 8.516 0.008 1 147 19 19 ALA HA H 4.049 0.008 1 148 19 19 ALA HB H 1.751 0.008 1 149 19 19 ALA CA C 55.280 0.200 1 150 19 19 ALA CB C 19.411 0.200 1 151 20 20 TRP H H 9.036 0.008 1 152 20 20 TRP HA H 4.110 0.008 1 153 20 20 TRP HB2 H 3.489 0.008 2 154 20 20 TRP HB3 H 3.488 0.008 2 155 20 20 TRP HD1 H 7.066 0.008 1 156 20 20 TRP HE1 H 10.318 0.008 1 157 20 20 TRP HE3 H 6.682 0.008 1 158 20 20 TRP HH2 H 6.772 0.008 1 159 20 20 TRP HZ2 H 7.478 0.008 1 160 20 20 TRP HZ3 H 6.408 0.008 1 161 20 20 TRP CA C 61.191 0.200 1 162 20 20 TRP CB C 28.615 0.200 1 163 20 20 TRP CD1 C 125.983 0.200 1 164 20 20 TRP CE3 C 118.939 0.200 1 165 20 20 TRP CH2 C 122.121 0.200 1 166 20 20 TRP CZ2 C 113.586 0.200 1 167 20 20 TRP CZ3 C 119.182 0.200 1 168 21 21 THR H H 8.630 0.008 1 169 21 21 THR HA H 3.650 0.008 1 170 21 21 THR HB H 4.153 0.008 1 171 21 21 THR HG2 H 1.255 0.008 1 172 21 21 THR CA C 66.297 0.200 1 173 21 21 THR CB C 68.329 0.200 1 174 21 21 THR CG2 C 21.355 0.200 1 175 22 22 THR H H 8.509 0.008 1 176 22 22 THR HA H 3.605 0.008 1 177 22 22 THR HB H 3.491 0.008 1 178 22 22 THR HG2 H 0.773 0.008 1 179 22 22 THR CA C 66.625 0.200 1 180 22 22 THR CB C 67.818 0.200 1 181 22 22 THR CG2 C 20.772 0.200 1 182 23 23 CYS H H 8.357 0.008 1 183 23 23 CYS HA H 4.332 0.008 1 184 23 23 CYS HB2 H 3.234 0.008 2 185 23 23 CYS HB3 H 2.808 0.008 2 186 23 23 CYS CA C 57.046 0.200 1 187 23 23 CYS CB C 40.331 0.200 1 188 24 24 THR H H 7.178 0.008 1 189 24 24 THR HA H 4.437 0.008 1 190 24 24 THR HB H 4.186 0.008 1 191 24 24 THR HG2 H 0.309 0.008 1 192 24 24 THR CA C 60.381 0.200 1 193 24 24 THR CB C 70.672 0.200 1 194 24 24 THR CG2 C 20.507 0.200 1 195 25 25 THR H H 7.220 0.008 1 196 25 25 THR HA H 5.154 0.008 1 197 25 25 THR HB H 4.313 0.008 1 198 25 25 THR HG2 H 1.339 0.008 1 199 25 25 THR CA C 59.059 0.200 1 200 25 25 THR CB C 69.107 0.200 1 201 25 25 THR CG2 C 20.728 0.200 1 202 26 26 PRO HA H 4.549 0.008 1 203 26 26 PRO HB2 H 1.859 0.008 2 204 26 26 PRO HB3 H 2.313 0.008 2 205 26 26 PRO HD2 H 4.203 0.008 2 206 26 26 PRO HD3 H 3.601 0.008 2 207 26 26 PRO HG2 H 2.127 0.008 2 208 26 26 PRO HG3 H 2.127 0.008 2 209 26 26 PRO CA C 64.733 0.200 1 210 26 26 PRO CB C 32.055 0.200 1 211 26 26 PRO CD C 50.249 0.200 1 212 26 26 PRO CG C 27.425 0.200 1 213 27 27 GLY H H 9.118 0.008 1 214 27 27 GLY HA2 H 4.555 0.008 2 215 27 27 GLY HA3 H 3.937 0.008 2 216 27 27 GLY CA C 43.918 0.200 1 217 28 28 GLN H H 8.971 0.008 1 218 28 28 GLN HA H 4.167 0.008 1 219 28 28 GLN HB2 H 2.200 0.008 2 220 28 28 GLN HB3 H 2.200 0.008 2 221 28 28 GLN HE21 H 7.773 0.008 2 222 28 28 GLN HE22 H 7.043 0.008 2 223 28 28 GLN HG2 H 2.505 0.008 2 224 28 28 GLN HG3 H 2.543 0.008 2 225 28 28 GLN CA C 58.650 0.200 1 226 28 28 GLN CB C 28.853 0.200 1 227 28 28 GLN CG C 33.066 0.200 1 228 29 29 THR H H 8.533 0.008 1 229 29 29 THR HA H 4.499 0.008 1 230 29 29 THR HB H 4.602 0.008 1 231 29 29 THR HG2 H 1.184 0.008 1 232 29 29 THR CA C 59.513 0.200 1 233 29 29 THR CB C 68.879 0.200 1 234 29 29 THR CG2 C 21.561 0.200 1 235 30 30 CYS H H 7.040 0.008 1 236 30 30 CYS HA H 3.823 0.008 1 237 30 30 CYS HB2 H 3.760 0.008 2 238 30 30 CYS HB3 H 2.950 0.008 2 239 30 30 CYS CA C 59.787 0.200 1 240 30 30 CYS CB C 41.483 0.200 1 241 31 31 TYR H H 9.732 0.008 1 242 31 31 TYR HA H 3.780 0.008 1 243 31 31 TYR HB2 H 3.299 0.008 2 244 31 31 TYR HB3 H 4.133 0.008 2 245 31 31 TYR HD1 H 7.044 0.008 3 246 31 31 TYR HD2 H 7.044 0.008 3 247 31 31 TYR HE1 H 6.845 0.008 3 248 31 31 TYR HE2 H 6.845 0.008 3 249 31 31 TYR CA C 64.210 0.200 1 250 31 31 TYR CB C 39.118 0.200 1 251 31 31 TYR CD1 C 132.153 0.200 3 252 31 31 TYR CE1 C 117.389 0.200 3 253 32 32 THR H H 9.792 0.008 1 254 32 32 THR HA H 4.050 0.008 1 255 32 32 THR HB H 4.078 0.008 1 256 32 32 THR HG2 H 1.387 0.008 1 257 32 32 THR CA C 66.055 0.200 1 258 32 32 THR CB C 68.541 0.200 1 259 32 32 THR CG2 C 21.844 0.200 1 260 33 33 CYS H H 8.845 0.008 1 261 33 33 CYS HA H 4.948 0.008 1 262 33 33 CYS HB2 H 4.005 0.008 2 263 33 33 CYS HB3 H 3.438 0.008 2 264 33 33 CYS CB C 37.503 0.200 1 265 34 34 CYS H H 8.129 0.008 1 266 34 34 CYS HA H 4.718 0.008 1 267 34 34 CYS HB2 H 3.237 0.008 2 268 34 34 CYS HB3 H 2.901 0.008 2 269 34 34 CYS CB C 33.988 0.200 1 270 35 35 SER H H 7.542 0.008 1 271 35 35 SER HA H 4.404 0.008 1 272 35 35 SER HB2 H 4.058 0.008 2 273 35 35 SER HB3 H 3.908 0.008 2 274 35 35 SER CA C 59.877 0.200 1 275 35 35 SER CB C 63.139 0.200 1 276 36 36 SER H H 7.129 0.008 1 277 36 36 SER HA H 4.692 0.008 1 278 36 36 SER HB2 H 4.323 0.008 2 279 36 36 SER HB3 H 3.766 0.008 2 280 36 36 SER CB C 62.611 0.200 1 281 37 37 CYS H H 7.752 0.008 1 282 37 37 CYS HA H 4.464 0.008 1 283 37 37 CYS HB2 H 3.173 0.008 2 284 37 37 CYS HB3 H 2.723 0.008 2 285 37 37 CYS CA C 59.010 0.200 1 286 37 37 CYS CB C 48.093 0.200 1 287 38 38 PHE H H 7.013 0.008 1 288 38 38 PHE HA H 5.633 0.008 1 289 38 38 PHE HB2 H 3.166 0.008 2 290 38 38 PHE HB3 H 2.956 0.008 2 291 38 38 PHE HD1 H 7.717 0.008 3 292 38 38 PHE HD2 H 7.717 0.008 3 293 38 38 PHE HE1 H 7.717 0.008 3 294 38 38 PHE HE2 H 7.717 0.008 3 295 38 38 PHE CA C 55.379 0.200 1 296 38 38 PHE CB C 42.836 0.200 1 297 38 38 PHE CD1 C 132.727 0.200 3 298 38 38 PHE CE1 C 129.169 0.200 3 299 38 38 PHE CZ C 131.171 0.200 1 300 39 39 ASP H H 8.871 0.008 1 301 39 39 ASP HA H 4.392 0.008 1 302 39 39 ASP HB2 H 2.779 0.008 2 303 39 39 ASP HB3 H 3.411 0.008 2 304 39 39 ASP CA C 52.467 0.200 1 305 39 39 ASP CB C 39.511 0.200 1 306 40 40 VAL H H 8.003 0.008 1 307 40 40 VAL HA H 3.985 0.008 1 308 40 40 VAL HB H 2.184 0.008 1 309 40 40 VAL HG1 H 1.034 0.008 2 310 40 40 VAL HG2 H 1.079 0.008 2 311 40 40 VAL CA C 65.558 0.200 1 312 40 40 VAL CB C 29.014 0.200 1 313 40 40 VAL CG1 C 20.050 0.200 2 314 40 40 VAL CG2 C 20.509 0.200 2 315 41 41 VAL H H 7.493 0.008 1 316 41 41 VAL HA H 3.528 0.008 1 317 41 41 VAL HB H 1.865 0.008 1 318 41 41 VAL HG1 H 0.972 0.008 2 319 41 41 VAL HG2 H 0.555 0.008 2 320 41 41 VAL CA C 65.014 0.200 1 321 41 41 VAL CB C 31.518 0.200 1 322 41 41 VAL CG1 C 21.746 0.200 2 323 41 41 VAL CG2 C 20.678 0.200 2 324 42 42 GLY H H 8.730 0.008 1 325 42 42 GLY HA2 H 2.573 0.008 2 326 42 42 GLY HA3 H 3.224 0.008 2 327 42 42 GLY CA C 47.496 0.200 1 328 43 43 GLU H H 10.197 0.008 1 329 43 43 GLU HA H 3.776 0.008 1 330 43 43 GLU HB2 H 2.134 0.008 2 331 43 43 GLU HB3 H 2.011 0.008 2 332 43 43 GLU HG2 H 1.718 0.008 2 333 43 43 GLU HG3 H 1.623 0.008 2 334 43 43 GLU CA C 58.892 0.200 1 335 43 43 GLU CB C 29.300 0.200 1 336 43 43 GLU CG C 34.837 0.200 1 337 44 44 GLN H H 6.648 0.008 1 338 44 44 GLN HA H 4.028 0.008 1 339 44 44 GLN HB2 H 2.059 0.008 2 340 44 44 GLN HB3 H 2.059 0.008 2 341 44 44 GLN HE21 H 7.731 0.008 2 342 44 44 GLN HE22 H 6.920 0.008 2 343 44 44 GLN HG2 H 2.378 0.008 2 344 44 44 GLN HG3 H 2.538 0.008 2 345 44 44 GLN CA C 57.875 0.200 1 346 44 44 GLN CB C 27.790 0.200 1 347 44 44 GLN CG C 33.648 0.200 1 348 45 45 ALA H H 7.131 0.008 1 349 45 45 ALA HA H 4.076 0.008 1 350 45 45 ALA HB H 1.253 0.008 1 351 45 45 ALA CA C 54.601 0.200 1 352 45 45 ALA CB C 17.623 0.200 1 353 46 46 CYS H H 8.934 0.008 1 354 46 46 CYS HA H 3.116 0.008 1 355 46 46 CYS HB2 H 2.310 0.008 2 356 46 46 CYS HB3 H 2.310 0.008 2 357 46 46 CYS CA C 58.321 0.200 1 358 47 47 GLN H H 8.360 0.008 1 359 47 47 GLN HA H 3.352 0.008 1 360 47 47 GLN HB2 H 1.776 0.008 2 361 47 47 GLN HB3 H 2.276 0.008 2 362 47 47 GLN HE21 H 6.582 0.008 2 363 47 47 GLN HE22 H 7.613 0.008 2 364 47 47 GLN HG2 H 2.250 0.008 2 365 47 47 GLN HG3 H 0.908 0.008 2 366 47 47 GLN CA C 58.364 0.200 1 367 47 47 GLN CB C 26.924 0.200 1 368 47 47 GLN CG C 32.890 0.200 1 369 48 48 MET H H 8.112 0.008 1 370 48 48 MET HA H 4.379 0.008 1 371 48 48 MET HB2 H 2.229 0.008 2 372 48 48 MET HB3 H 2.229 0.008 2 373 48 48 MET HG2 H 2.733 0.008 2 374 48 48 MET HG3 H 2.818 0.008 2 375 48 48 MET CA C 57.081 0.200 1 376 48 48 MET CB C 31.934 0.200 1 377 48 48 MET CG C 31.632 0.200 1 378 49 49 SER H H 7.672 0.008 1 379 49 49 SER HA H 4.536 0.008 1 380 49 49 SER HB2 H 4.043 0.008 2 381 49 49 SER HB3 H 3.876 0.008 2 382 49 49 SER CA C 59.206 0.200 1 383 49 49 SER CB C 63.792 0.200 1 384 50 50 ALA H H 7.602 0.008 1 385 50 50 ALA HA H 4.187 0.008 1 386 50 50 ALA HB H 1.650 0.008 1 387 50 50 ALA CA C 52.637 0.200 1 388 50 50 ALA CB C 17.896 0.200 1 389 51 51 GLN H H 8.004 0.008 1 390 51 51 GLN HA H 4.584 0.008 1 391 51 51 GLN HB2 H 2.098 0.008 2 392 51 51 GLN HB3 H 2.127 0.008 2 393 51 51 GLN HE21 H 7.702 0.008 2 394 51 51 GLN HE22 H 6.988 0.008 2 395 51 51 GLN HG2 H 2.359 0.008 2 396 51 51 GLN HG3 H 2.474 0.008 2 397 51 51 GLN CA C 54.256 0.200 1 398 51 51 GLN CB C 28.525 0.200 1 399 51 51 GLN CG C 33.246 0.200 1 400 52 52 CYS H H 8.118 0.008 1 401 52 52 CYS HA H 4.573 0.008 1 402 52 52 CYS HB2 H 3.444 0.008 2 403 52 52 CYS HB3 H 2.556 0.008 2 404 52 52 CYS CA C 52.808 0.200 1 405 52 52 CYS CB C 38.736 0.200 1 stop_ save_