data_27406 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain NMR assignments for heterologously expressed Er-23 ; _BMRB_accession_number 27406 _BMRB_flat_file_name bmr27406.str _Entry_type original _Submission_date 2018-02-18 _Accession_date 2018-02-18 _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 Bowles David P. . 2 Hansen Alexandar . . 3 Rhoads Calvin . . 4 Yuan Chunhua . . 5 Magliery Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 "13C chemical shifts" 112 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-19 update BMRB 'update entry citation' 2018-06-20 original author 'original release' stop_ _Original_release_date 2018-02-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N resonance assignment of recombinant Euplotes raikovi protein Er-23 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29876749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bowles David . . 2 Hansen Alexandar . . 3 Rhoads Calvin . . 4 Yuan Chunhua . . 5 Magliery Thomas . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 291 _Page_last 295 _Year 2018 _Details . loop_ _Keyword Er-23 'NMR assignment' Pheromone stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Er-23 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Er-23 $Er-23 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_Er-23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Er-23 _Molecular_mass 5300 _Mol_thiol_state 'all free' loop_ _Biological_function 'Pheromone of Euplotes raikovi' stop_ _Details 'Heterologously expressed from E. Coli' ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GSSGECEQCFSDGGDCTTCF NNGTGPCANCLAGYPAGCSN SDCTAFLSQCYGGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 GLY 5 5 GLU 6 6 CYS 7 7 GLU 8 8 GLN 9 9 CYS 10 10 PHE 11 11 SER 12 12 ASP 13 13 GLY 14 14 GLY 15 15 ASP 16 16 CYS 17 17 THR 18 18 THR 19 19 CYS 20 20 PHE 21 21 ASN 22 22 ASN 23 23 GLY 24 24 THR 25 25 GLY 26 26 PRO 27 27 CYS 28 28 ALA 29 29 ASN 30 30 CYS 31 31 LEU 32 32 ALA 33 33 GLY 34 34 TYR 35 35 PRO 36 36 ALA 37 37 GLY 38 38 CYS 39 39 SER 40 40 ASN 41 41 SER 42 42 ASP 43 43 CYS 44 44 THR 45 45 ALA 46 46 PHE 47 47 LEU 48 48 SER 49 49 GLN 50 50 CYS 51 51 TYR 52 52 GLY 53 53 GLY 54 54 CYS 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 $Er-23 'Euplotes raikovi' 5938 Eukaryota Ciliophora Euplotes raikovi 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 $Er-23 'recombinant technology' . Escherichia coli . pHLIC 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Er-23 . mM 1 1.2 '[U-100% 13C; U-100% 15N]' Tris-HCl . mM 1 50 'natural abundance' Tris-HCl . mM 1 300 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ascend _Field_strength 700 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCCH-TOCSY' _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' 0.1 . M pH 6 . 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCCH-TOCSY' 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 Er-23 _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 SER HA H 4.589 0.03 1 2 2 2 SER HB2 H 3.908 0.03 2 3 2 2 SER HB3 H 3.908 0.03 2 4 2 2 SER CA C 58.400 0.40 1 5 2 2 SER CB C 64.094 0.40 1 6 3 3 SER H H 8.579 0.03 1 7 3 3 SER HA H 4.574 0.03 1 8 3 3 SER HB2 H 3.886 0.03 2 9 3 3 SER HB3 H 3.886 0.03 2 10 3 3 SER CA C 58.578 0.40 1 11 3 3 SER CB C 64.094 0.40 1 12 3 3 SER N N 118.011 0.40 1 13 4 4 GLY H H 8.461 0.03 1 14 4 4 GLY HA2 H 4.035 0.03 2 15 4 4 GLY HA3 H 3.972 0.03 2 16 4 4 GLY CA C 45.548 0.40 1 17 4 4 GLY N N 111.119 0.40 1 18 5 5 GLU H H 8.673 0.03 1 19 5 5 GLU HA H 4.283 0.03 1 20 5 5 GLU HB2 H 2.144 0.03 1 21 5 5 GLU HB3 H 1.963 0.03 1 22 5 5 GLU HG2 H 2.319 0.03 2 23 5 5 GLU HG3 H 2.319 0.03 2 24 5 5 GLU CA C 58.076 0.40 1 25 5 5 GLU CB C 30.148 0.40 1 26 5 5 GLU CG C 36.424 0.40 1 27 5 5 GLU N N 118.781 0.40 1 28 6 6 CYS H H 10.609 0.03 1 29 6 6 CYS HA H 4.350 0.03 1 30 6 6 CYS HB2 H 3.574 0.03 1 31 6 6 CYS HB3 H 2.949 0.03 1 32 6 6 CYS CA C 59.062 0.40 1 33 6 6 CYS CB C 38.044 0.40 1 34 6 6 CYS N N 125.055 0.40 1 35 7 7 GLU H H 9.286 0.03 1 36 7 7 GLU HA H 4.212 0.03 1 37 7 7 GLU HB2 H 2.208 0.03 1 38 7 7 GLU HB3 H 2.095 0.03 1 39 7 7 GLU HG2 H 2.537 0.03 1 40 7 7 GLU HG3 H 2.278 0.03 1 41 7 7 GLU CA C 60.576 0.40 1 42 7 7 GLU CB C 29.379 0.40 1 43 7 7 GLU CG C 37.079 0.40 1 44 7 7 GLU N N 123.009 0.40 1 45 8 8 GLN H H 8.608 0.03 1 46 8 8 GLN HA H 3.910 0.03 1 47 8 8 GLN HB2 H 2.189 0.03 1 48 8 8 GLN HB3 H 1.925 0.03 1 49 8 8 GLN HG2 H 2.397 0.03 2 50 8 8 GLN HG3 H 2.397 0.03 2 51 8 8 GLN HE21 H 7.802 0.03 1 52 8 8 GLN HE22 H 6.821 0.03 1 53 8 8 GLN CA C 58.384 0.40 1 54 8 8 GLN CB C 28.543 0.40 1 55 8 8 GLN CG C 33.518 0.40 1 56 8 8 GLN N N 118.656 0.40 1 57 8 8 GLN NE2 N 114.674 0.40 1 58 9 9 CYS H H 7.614 0.03 1 59 9 9 CYS HA H 4.214 0.03 1 60 9 9 CYS HB2 H 3.589 0.03 1 61 9 9 CYS HB3 H 3.376 0.03 1 62 9 9 CYS CA C 61.155 0.40 1 63 9 9 CYS CB C 42.905 0.40 1 64 9 9 CYS N N 118.240 0.40 1 65 10 10 PHE H H 7.850 0.03 1 66 10 10 PHE HA H 4.063 0.03 1 67 10 10 PHE HB2 H 3.208 0.03 1 68 10 10 PHE HB3 H 3.113 0.03 1 69 10 10 PHE CA C 62.168 0.40 1 70 10 10 PHE CB C 39.282 0.40 1 71 10 10 PHE N N 119.937 0.40 1 72 11 11 SER H H 8.864 0.03 1 73 11 11 SER HA H 4.275 0.03 1 74 11 11 SER HB2 H 3.999 0.03 1 75 11 11 SER HB3 H 3.999 0.03 1 76 11 11 SER CA C 61.751 0.40 1 77 11 11 SER CB C 63.557 0.40 1 78 11 11 SER N N 119.474 0.40 1 79 12 12 ASP H H 8.053 0.03 1 80 12 12 ASP HA H 4.266 0.03 1 81 12 12 ASP HB2 H 3.040 0.03 1 82 12 12 ASP HB3 H 2.675 0.03 1 83 12 12 ASP CA C 54.602 0.40 1 84 12 12 ASP CB C 37.794 0.40 1 85 12 12 ASP N N 119.181 0.40 1 86 13 13 GLY H H 5.727 0.03 1 87 13 13 GLY HA2 H 4.394 0.03 1 88 13 13 GLY HA3 H 3.805 0.03 1 89 13 13 GLY CA C 45.320 0.40 1 90 13 13 GLY N N 103.050 0.40 1 91 14 14 GLY H H 8.009 0.03 1 92 14 14 GLY HA2 H 3.907 0.03 1 93 14 14 GLY HA3 H 3.416 0.03 1 94 14 14 GLY CA C 44.931 0.40 1 95 14 14 GLY N N 108.879 0.40 1 96 15 15 ASP H H 7.594 0.03 1 97 15 15 ASP HA H 4.781 0.03 1 98 15 15 ASP HB2 H 3.182 0.03 1 99 15 15 ASP HB3 H 2.758 0.03 1 100 15 15 ASP CA C 52.518 0.40 1 101 15 15 ASP CB C 43.001 0.40 1 102 15 15 ASP N N 116.899 0.40 1 103 16 16 CYS H H 8.566 0.03 1 104 16 16 CYS HA H 4.526 0.03 1 105 16 16 CYS HB2 H 3.009 0.03 2 106 16 16 CYS HB3 H 3.103 0.03 2 107 16 16 CYS CA C 59.496 0.40 1 108 16 16 CYS CB C 39.025 0.40 1 109 16 16 CYS N N 115.557 0.40 1 110 17 17 THR H H 8.422 0.03 1 111 17 17 THR HA H 4.295 0.03 1 112 17 17 THR HB H 4.461 0.03 1 113 17 17 THR HG2 H 1.311 0.03 1 114 17 17 THR CA C 66.501 0.40 1 115 17 17 THR CB C 68.693 0.40 1 116 17 17 THR CG2 C 21.800 0.40 1 117 17 17 THR N N 115.881 0.40 1 118 18 18 THR H H 9.401 0.03 1 119 18 18 THR HA H 4.215 0.03 1 120 18 18 THR HB H 4.173 0.03 1 121 18 18 THR HG2 H 1.328 0.03 1 122 18 18 THR CA C 65.703 0.40 1 123 18 18 THR CB C 68.473 0.40 1 124 18 18 THR CG2 C 21.848 0.40 1 125 18 18 THR N N 119.178 0.40 1 126 19 19 CYS H H 8.541 0.03 1 127 19 19 CYS HA H 4.694 0.03 1 128 19 19 CYS HB2 H 3.001 0.03 1 129 19 19 CYS HB3 H 2.593 0.03 1 130 19 19 CYS CA C 55.905 0.40 1 131 19 19 CYS CB C 40.344 0.40 1 132 19 19 CYS N N 116.571 0.40 1 133 20 20 PHE H H 7.728 0.03 1 134 20 20 PHE HA H 4.384 0.03 1 135 20 20 PHE HB2 H 3.482 0.03 2 136 20 20 PHE HB3 H 3.482 0.03 2 137 20 20 PHE CA C 60.302 0.40 1 138 20 20 PHE CB C 41.266 0.40 1 139 20 20 PHE N N 120.768 0.40 1 140 21 21 ASN H H 8.733 0.03 1 141 21 21 ASN HA H 4.438 0.03 1 142 21 21 ASN HB2 H 2.872 0.03 1 143 21 21 ASN HB3 H 2.592 0.03 1 144 21 21 ASN HD21 H 7.332 0.03 1 145 21 21 ASN HD22 H 6.7332 0.03 1 146 21 21 ASN CA C 53.403 0.40 1 147 21 21 ASN CB C 37.378 0.40 1 148 21 21 ASN N N 122.050 0.40 1 149 21 21 ASN ND2 N 111.088 0.40 1 150 22 22 ASN H H 9.395 0.03 1 151 22 22 ASN HA H 4.741 0.03 1 152 22 22 ASN HB2 H 2.650 0.03 1 153 22 22 ASN HB3 H 2.931 0.03 1 154 22 22 ASN HD21 H 7.553 0.03 1 155 22 22 ASN HD22 H 6.892 0.03 1 156 22 22 ASN CA C 54.688 0.40 1 157 22 22 ASN CB C 40.674 0.40 1 158 22 22 ASN N N 116.073 0.40 1 159 22 22 ASN ND2 N 113.462 0.40 1 160 23 23 GLY H H 7.839 0.03 1 161 23 23 GLY HA2 H 2.814 0.03 1 162 23 23 GLY HA3 H 4.338 0.03 1 163 23 23 GLY CA C 45.245 0.40 1 164 23 23 GLY N N 106.827 0.40 1 165 24 24 THR H H 7.482 0.03 1 166 24 24 THR HA H 4.588 0.03 1 167 24 24 THR HB H 4.404 0.03 1 168 24 24 THR HG2 H 1.045 0.03 1 169 24 24 THR CA C 61.076 0.40 1 170 24 24 THR CB C 70.096 0.40 1 171 24 24 THR CG2 C 20.956 0.40 1 172 24 24 THR N N 108.355 0.40 1 173 25 25 GLY H H 7.770 0.03 1 174 25 25 GLY N N 108.693 0.40 1 175 26 26 PRO HA H 4.454 0.03 1 176 26 26 PRO HB2 H 2.375 0.03 1 177 26 26 PRO HB3 H 1.712 0.03 1 178 26 26 PRO HG2 H 2.196 0.03 1 179 26 26 PRO HG3 H 2.057 0.03 1 180 26 26 PRO HD2 H 3.752 0.03 2 181 26 26 PRO HD3 H 3.816 0.03 2 182 26 26 PRO CA C 64.747 0.40 1 183 26 26 PRO CB C 33.092 0.40 1 184 26 26 PRO CG C 28.395 0.40 1 185 26 26 PRO CD C 50.519 0.40 1 186 27 27 CYS H H 7.690 0.03 1 187 27 27 CYS HA H 4.508 0.03 1 188 27 27 CYS HB2 H 1.304 0.03 1 189 27 27 CYS HB3 H 1.712 0.03 1 190 27 27 CYS CA C 54.820 0.40 1 191 27 27 CYS CB C 41.190 0.40 1 192 27 27 CYS N N 110.657 0.40 1 193 28 28 ALA H H 7.856 0.03 1 194 28 28 ALA HA H 4.114 0.03 1 195 28 28 ALA HB H 1.272 0.03 1 196 28 28 ALA CA C 56.818 0.40 1 197 28 28 ALA CB C 18.444 0.40 1 198 28 28 ALA N N 123.489 0.40 1 199 29 29 ASN H H 8.824 0.03 1 200 29 29 ASN HA H 4.540 0.03 1 201 29 29 ASN HB2 H 2.828 0.03 2 202 29 29 ASN HB3 H 2.828 0.03 2 203 29 29 ASN HD21 H 7.567 0.03 1 204 29 29 ASN HD22 H 6.884 0.03 1 205 29 29 ASN CA C 55.811 0.40 1 206 29 29 ASN CB C 37.949 0.40 1 207 29 29 ASN N N 114.400 0.40 1 208 29 29 ASN ND2 N 112.923 0.40 1 209 30 30 CYS H H 7.833 0.03 1 210 30 30 CYS HA H 4.620 0.03 1 211 30 30 CYS HB2 H 3.423 0.03 1 212 30 30 CYS HB3 H 3.041 0.03 1 213 30 30 CYS CA C 55.811 0.03 1 214 30 30 CYS CB C 37.949 0.03 1 215 30 30 CYS N N 116.910 0.40 1 216 31 31 LEU H H 7.581 0.03 1 217 31 31 LEU HA H 4.243 0.03 1 218 31 31 LEU HB2 H 1.626 0.03 2 219 31 31 LEU HB3 H 1.695 0.03 2 220 31 31 LEU HG H 1.385 0.03 1 221 31 31 LEU HD1 H 0.483 0.03 1 222 31 31 LEU HD2 H 0.131 0.03 1 223 31 31 LEU CA C 55.479 0.40 1 224 31 31 LEU CB C 43.047 0.40 1 225 31 31 LEU CG C 27.981 0.40 1 226 31 31 LEU CD1 C 24.966 0.40 1 227 31 31 LEU CD2 C 22.965 0.40 1 228 31 31 LEU N N 118.292 0.40 1 229 32 32 ALA H H 7.393 0.03 1 230 32 32 ALA HA H 4.323 0.03 1 231 32 32 ALA HB H 1.495 0.03 1 232 32 32 ALA CA C 53.385 0.40 1 233 32 32 ALA CB C 18.117 0.40 1 234 32 32 ALA N N 124.016 0.40 1 235 33 33 GLY H H 9.339 0.03 1 236 33 33 GLY HA2 H 3.959 0.03 2 237 33 33 GLY HA3 H 3.862 0.03 2 238 33 33 GLY CA C 47.035 0.40 1 239 33 33 GLY N N 114.920 0.40 1 240 34 34 TYR H H 7.408 0.03 1 241 34 34 TYR N N 122.786 0.40 1 242 35 35 PRO HA H 3.338 0.03 1 243 35 35 PRO HB2 H 2.135 0.03 1 244 35 35 PRO HB3 H 0.923 0.03 1 245 35 35 PRO HG2 H 1.730 0.03 1 246 35 35 PRO HG3 H 0.923 0.03 1 247 35 35 PRO HD2 H 3.338 0.03 2 248 35 35 PRO HD3 H 3.338 0.03 2 249 35 35 PRO CA C 64.137 0.40 1 250 35 35 PRO CB C 32.298 0.40 1 251 35 35 PRO CG C 24.228 0.40 1 252 35 35 PRO CD C 49.634 0.40 1 253 36 36 ALA H H 9.254 0.03 1 254 36 36 ALA HA H 3.987 0.03 1 255 36 36 ALA HB H 1.419 0.03 1 256 36 36 ALA CA C 56.457 0.40 1 257 36 36 ALA CB C 18.485 0.40 1 258 36 36 ALA N N 132.538 0.40 1 259 37 37 GLY H H 9.555 0.03 1 260 37 37 GLY HA2 H 4.018 0.03 1 261 37 37 GLY HA3 H 3.394 0.03 1 262 37 37 GLY CA C 46.426 0.40 1 263 37 37 GLY N N 105.548 0.40 1 264 38 38 CYS H H 7.901 0.03 1 265 38 38 CYS HA H 4.288 0.03 1 266 38 38 CYS HB2 H 2.981 0.03 1 267 38 38 CYS HB3 H 3.084 0.03 1 268 38 38 CYS CA C 57.742 0.40 1 269 38 38 CYS CB C 37.858 0.40 1 270 38 38 CYS N N 117.277 0.40 1 271 39 39 SER H H 7.700 0.03 1 272 39 39 SER HA H 4.483 0.03 1 273 39 39 SER HB2 H 3.972 0.03 2 274 39 39 SER HB3 H 3.972 0.03 2 275 39 39 SER CA C 58.688 0.40 1 276 39 39 SER CB C 63.596 0.40 1 277 39 39 SER N N 112.941 0.40 1 278 40 40 ASN H H 7.644 0.03 1 279 40 40 ASN HA H 4.928 0.03 1 280 40 40 ASN HB2 H 2.811 0.03 1 281 40 40 ASN HB3 H 3.208 0.03 1 282 40 40 ASN HD21 H 7.751 0.03 1 283 40 40 ASN HD22 H 7.227 0.03 1 284 40 40 ASN CA C 51.513 0.40 1 285 40 40 ASN CB C 39.144 0.40 1 286 40 40 ASN N N 115.447 0.40 1 287 40 40 ASN ND2 N 112.200 0.40 1 288 41 41 SER H H 9.245 0.03 1 289 41 41 SER HA H 4.029 0.03 1 290 41 41 SER HB2 H 4.336 0.03 1 291 41 41 SER HB3 H 4.114 0.03 1 292 41 41 SER CA C 55.609 0.40 1 293 41 41 SER CB C 61.540 0.40 1 294 41 41 SER N N 123.575 0.40 1 295 42 42 ASP H H 8.458 0.03 1 296 42 42 ASP HA H 4.919 0.03 1 297 42 42 ASP HB2 H 2.677 0.03 1 298 42 42 ASP HB3 H 2.556 0.03 1 299 42 42 ASP CA C 55.641 0.40 1 300 42 42 ASP CB C 42.921 0.40 1 301 42 42 ASP N N 120.717 0.40 1 302 43 43 CYS H H 8.431 0.03 1 303 43 43 CYS HA H 5.083 0.03 1 304 43 43 CYS HB2 H 2.996 0.03 1 305 43 43 CYS HB3 H 3.564 0.03 1 306 43 43 CYS CA C 54.811 0.40 1 307 43 43 CYS CB C 41.373 0.40 1 308 43 43 CYS N N 112.680 0.40 1 309 44 44 THR H H 7.774 0.03 1 310 44 44 THR HA H 3.794 0.03 1 311 44 44 THR HB H 4.075 0.03 1 312 44 44 THR HG2 H 1.336 0.03 1 313 44 44 THR CA C 67.905 0.40 1 314 44 44 THR CB C 69.024 0.40 1 315 44 44 THR CG2 C 22.405 0.40 1 316 44 44 THR N N 116.153 0.40 1 317 45 45 ALA H H 8.735 0.03 1 318 45 45 ALA HA H 3.765 0.03 1 319 45 45 ALA HB H 1.284 0.03 1 320 45 45 ALA CA C 55.858 0.40 1 321 45 45 ALA CB C 17.356 0.40 1 322 45 45 ALA N N 124.939 0.40 1 323 46 46 PHE H H 8.379 0.03 1 324 46 46 PHE HA H 3.765 0.03 1 325 46 46 PHE HB2 H 3.011 0.03 1 326 46 46 PHE HB3 H 3.227 0.03 1 327 46 46 PHE CA C 60.611 0.40 1 328 46 46 PHE CB C 39.879 0.40 1 329 46 46 PHE N N 119.839 0.40 1 330 47 47 LEU H H 8.732 0.03 1 331 47 47 LEU HA H 3.731 0.03 1 332 47 47 LEU HB2 H 1.308 0.03 1 333 47 47 LEU HB3 H 2.123 0.03 1 334 47 47 LEU HG H 1.962 0.03 1 335 47 47 LEU HD1 H 0.914 0.03 1 336 47 47 LEU HD2 H 0.779 0.03 1 337 47 47 LEU CA C 58.003 0.40 1 338 47 47 LEU CB C 43.371 0.40 1 339 47 47 LEU CG C 27.513 0.40 1 340 47 47 LEU CD1 C 25.294 0.40 1 341 47 47 LEU CD2 C 22.678 0.40 1 342 47 47 LEU N N 118.724 0.40 1 343 48 48 SER H H 8.377 0.03 1 344 48 48 SER HA H 4.377 0.03 1 345 48 48 SER HB2 H 3.922 0.03 2 346 48 48 SER HB3 H 3.922 0.03 2 347 48 48 SER CA C 61.487 0.40 1 348 48 48 SER CB C 63.276 0.40 1 349 48 48 SER N N 115.282 0.40 1 350 49 49 GLN H H 8.587 0.03 1 351 49 49 GLN HA H 4.103 0.03 1 352 49 49 GLN HB2 H 1.993 0.03 1 353 49 49 GLN HB3 H 2.093 0.03 1 354 49 49 GLN HG2 H 2.282 0.03 1 355 49 49 GLN HG3 H 2.415 0.03 1 356 49 49 GLN HE21 H 7.133 0.03 1 357 49 49 GLN HE22 H 6.738 0.03 1 358 49 49 GLN CA C 58.477 0.40 1 359 49 49 GLN CB C 29.233 0.40 1 360 49 49 GLN CG C 34.440 0.40 1 361 49 49 GLN N N 118.643 0.40 1 362 49 49 GLN NE2 N 110.831 0.40 1 363 50 50 CYS H H 8.149 0.03 1 364 50 50 CYS HA H 4.506 0.03 1 365 50 50 CYS HB2 H 2.051 0.03 1 366 50 50 CYS HB3 H 2.372 0.03 1 367 50 50 CYS CA C 54.590 0.40 1 368 50 50 CYS CB C 38.044 0.40 1 369 50 50 CYS N N 113.585 0.40 1 370 51 51 TYR H H 6.983 0.03 1 371 51 51 TYR HA H 4.396 0.03 1 372 51 51 TYR HB2 H 2.443 0.03 1 373 51 51 TYR HB3 H 3.023 0.03 1 374 51 51 TYR CA C 58.738 0.40 1 375 51 51 TYR CB C 40.405 0.40 1 376 51 51 TYR N N 116.235 0.40 1 377 52 52 GLY H H 7.569 0.03 1 378 52 52 GLY HA2 H 3.962 0.03 2 379 52 52 GLY HA3 H 3.962 0.03 2 380 52 52 GLY CA C 46.473 0.40 1 381 52 52 GLY N N 109.370 0.40 1 382 53 53 GLY H H 7.897 0.03 1 383 53 53 GLY HA2 H 4.121 0.03 1 384 53 53 GLY HA3 H 3.789 0.03 1 385 53 53 GLY CA C 44.773 0.40 1 386 53 53 GLY N N 106.730 0.40 1 387 54 54 CYS H H 8.040 0.03 1 388 54 54 CYS HA H 4.354 0.03 1 389 54 54 CYS HB2 H 3.345 0.03 1 390 54 54 CYS HB3 H 3.010 0.03 1 391 54 54 CYS CA C 55.651 0.40 1 392 54 54 CYS CB C 37.853 0.40 1 393 54 54 CYS N N 116.146 0.40 1 stop_ save_