data_34008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the sea anemone peptide tau-AnmTx Ueq 12-1 with an uncommon fold ; _BMRB_accession_number 34008 _BMRB_flat_file_name bmr34008.str _Entry_type original _Submission_date 2016-06-14 _Accession_date 2016-06-14 _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 Mineev K. S. . 2 Arseniev A. S. . 3 Andreev A. Y. . 4 Kozlov S. A. . 5 Logashina Yu. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 227 "13C chemical shifts" 99 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-04 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the sea anemone peptide tau-AnmTx Ueq 12-1 with an uncommon fold ; _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 Mineev K. S. . 2 Arseniev A. S. . 3 Andreev A. Y. . 4 Kozlov S. A. . 5 Logashina Yu. A. . 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 'tau-AnmTx Ueq 12-1' _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 'tau-AnmTx Ueq 12-1' _Molecular_mass 4808.258 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; CYPGQPGCGHCSRPNYCEGA RCESGFHDCGSDHWCDASGD RCCCA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 TYR 3 3 PRO 4 4 GLY 5 5 GLN 6 6 PRO 7 7 GLY 8 8 CYS 9 9 GLY 10 10 HIS 11 11 CYS 12 12 SER 13 13 ARG 14 14 PRO 15 15 ASN 16 16 TYR 17 17 CYS 18 18 GLU 19 19 GLY 20 20 ALA 21 21 ARG 22 22 CYS 23 23 GLU 24 24 SER 25 25 GLY 26 26 PHE 27 27 HIS 28 28 ASP 29 29 CYS 30 30 GLY 31 31 SER 32 32 ASP 33 33 HIS 34 34 TRP 35 35 CYS 36 36 ASP 37 37 ALA 38 38 SER 39 39 GLY 40 40 ASP 41 41 ARG 42 42 CYS 43 43 CYS 44 44 CYS 45 45 ALA 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 $entity_1 'sea anemones' 417072 Eukaryota Metazoa Urticina eques 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 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM tau-AnmTx Ueq 12-1, 1 mM sodium azide, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium azide' 1 mM 'natural abundance' $entity_1 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM tau-AnmTx Ueq 12-1, 1 mM sodium azide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium azide' 1 mM 'natural abundance' $entity_1 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 3.2 0.1 pH pressure 1 . atm temperature 303 0.05 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Software_label $software_1 stop_ loop_ _Experiment_label NOESY '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $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 1 1 CYS HA H 4.410 0.020 1 2 1 1 CYS HB2 H 3.438 0.020 2 3 1 1 CYS HB3 H 3.139 0.020 2 4 1 1 CYS CB C 39.151 0.400 1 5 2 2 TYR H H 8.508 0.020 1 6 2 2 TYR HA H 4.868 0.020 1 7 2 2 TYR HB2 H 2.915 0.020 2 8 2 2 TYR HB3 H 2.569 0.020 2 9 2 2 TYR HD1 H 7.035 0.020 1 10 2 2 TYR HD2 H 7.035 0.020 1 11 2 2 TYR HE1 H 6.768 0.020 1 12 2 2 TYR HE2 H 6.768 0.020 1 13 2 2 TYR CA C 54.474 0.400 1 14 2 2 TYR CB C 38.274 0.400 1 15 2 2 TYR CD1 C 133.033 0.400 3 16 2 2 TYR CE1 C 117.763 0.400 3 17 2 2 TYR N N 120.998 0.400 1 18 3 3 PRO HA H 3.119 0.020 1 19 3 3 PRO HB2 H 1.167 0.020 2 20 3 3 PRO HB3 H 0.503 0.020 2 21 3 3 PRO HG2 H 1.342 0.020 2 22 3 3 PRO HG3 H 0.419 0.020 2 23 3 3 PRO HD2 H 3.190 0.020 2 24 3 3 PRO HD3 H 3.346 0.020 2 25 3 3 PRO CA C 62.924 0.400 1 26 3 3 PRO CB C 30.080 0.400 1 27 3 3 PRO CG C 26.070 0.400 1 28 3 3 PRO CD C 49.802 0.400 1 29 4 4 GLY H H 8.166 0.020 1 30 4 4 GLY HA2 H 4.166 0.020 2 31 4 4 GLY HA3 H 3.494 0.020 2 32 4 4 GLY CA C 44.368 0.400 1 33 4 4 GLY N N 111.800 0.400 1 34 5 5 GLN H H 7.867 0.020 1 35 5 5 GLN HA H 4.472 0.020 1 36 5 5 GLN HB2 H 1.953 0.020 2 37 5 5 GLN HB3 H 1.953 0.020 2 38 5 5 GLN HG2 H 2.346 0.020 2 39 5 5 GLN HG3 H 2.317 0.020 2 40 5 5 GLN HE21 H 7.572 0.020 2 41 5 5 GLN HE22 H 6.815 0.020 2 42 5 5 GLN CB C 27.847 0.400 1 43 5 5 GLN CG C 34.162 0.400 1 44 5 5 GLN N N 121.822 0.400 1 45 6 6 PRO HA H 4.261 0.020 1 46 6 6 PRO HB2 H 2.248 0.020 2 47 6 6 PRO HB3 H 1.870 0.020 2 48 6 6 PRO HG2 H 1.993 0.020 2 49 6 6 PRO HG3 H 2.119 0.020 2 50 6 6 PRO HD2 H 3.598 0.020 2 51 6 6 PRO HD3 H 3.900 0.020 2 52 6 6 PRO CA C 63.555 0.400 1 53 6 6 PRO CB C 31.056 0.400 1 54 6 6 PRO CG C 27.376 0.400 1 55 6 6 PRO CD C 50.308 0.400 1 56 7 7 GLY H H 8.790 0.020 1 57 7 7 GLY HA2 H 4.030 0.020 2 58 7 7 GLY HA3 H 3.672 0.020 2 59 7 7 GLY CA C 45.211 0.400 1 60 7 7 GLY N N 112.229 0.400 1 61 8 8 CYS H H 7.674 0.020 1 62 8 8 CYS HA H 4.608 0.020 1 63 8 8 CYS HB2 H 3.247 0.020 2 64 8 8 CYS HB3 H 2.654 0.020 2 65 8 8 CYS CB C 40.100 0.400 1 66 8 8 CYS N N 119.279 0.400 1 67 9 9 GLY H H 7.777 0.020 1 68 9 9 GLY HA2 H 4.524 0.020 2 69 9 9 GLY HA3 H 3.691 0.020 2 70 9 9 GLY CA C 43.993 0.400 1 71 9 9 GLY N N 115.023 0.400 1 72 10 10 HIS H H 8.953 0.020 1 73 10 10 HIS HA H 2.687 0.020 1 74 10 10 HIS HB2 H 2.765 0.020 2 75 10 10 HIS HB3 H 2.765 0.020 2 76 10 10 HIS HD2 H 6.944 0.020 1 77 10 10 HIS HE1 H 8.378 0.020 1 78 10 10 HIS CA C 55.517 0.400 1 79 10 10 HIS CB C 28.022 0.400 1 80 10 10 HIS CD2 C 124.592 0.400 1 81 10 10 HIS CE1 C 135.147 0.400 1 82 10 10 HIS N N 122.127 0.400 1 83 11 11 CYS H H 7.861 0.020 1 84 11 11 CYS HA H 3.943 0.020 1 85 11 11 CYS HB2 H 1.959 0.020 2 86 11 11 CYS HB3 H 2.736 0.020 2 87 11 11 CYS CA C 56.614 0.400 1 88 11 11 CYS CB C 39.495 0.400 1 89 11 11 CYS N N 128.262 0.400 1 90 12 12 SER H H 8.506 0.020 1 91 12 12 SER HA H 4.501 0.020 1 92 12 12 SER HB2 H 3.708 0.020 2 93 12 12 SER HB3 H 3.628 0.020 2 94 12 12 SER CB C 64.757 0.400 1 95 12 12 SER N N 125.173 0.400 1 96 13 13 ARG H H 8.282 0.020 1 97 13 13 ARG HA H 4.399 0.020 1 98 13 13 ARG HB2 H 1.774 0.020 2 99 13 13 ARG HB3 H 1.816 0.020 2 100 13 13 ARG HG2 H 1.591 0.020 2 101 13 13 ARG HG3 H 1.782 0.020 2 102 13 13 ARG HD2 H 3.140 0.020 2 103 13 13 ARG HD3 H 3.140 0.020 2 104 13 13 ARG HE H 7.141 0.020 1 105 13 13 ARG CA C 55.430 0.400 1 106 13 13 ARG CB C 29.194 0.400 1 107 13 13 ARG CG C 26.249 0.400 1 108 13 13 ARG CD C 43.003 0.400 1 109 13 13 ARG N N 123.048 0.400 1 110 13 13 ARG NE N 84.396 0.400 1 111 14 14 PRO HA H 4.418 0.020 1 112 14 14 PRO HB2 H 2.301 0.020 2 113 14 14 PRO HB3 H 2.226 0.020 2 114 14 14 PRO HG2 H 1.958 0.020 2 115 14 14 PRO HG3 H 1.604 0.020 2 116 14 14 PRO HD2 H 3.488 0.020 2 117 14 14 PRO HD3 H 3.488 0.020 2 118 14 14 PRO CA C 63.674 0.400 1 119 14 14 PRO CB C 33.881 0.400 1 120 14 14 PRO CG C 24.012 0.400 1 121 14 14 PRO CD C 49.933 0.400 1 122 15 15 ASN H H 8.733 0.020 1 123 15 15 ASN HA H 5.042 0.020 1 124 15 15 ASN HB2 H 2.826 0.020 2 125 15 15 ASN HB3 H 2.407 0.020 2 126 15 15 ASN HD21 H 7.449 0.020 2 127 15 15 ASN HD22 H 6.761 0.020 2 128 15 15 ASN CA C 52.496 0.400 1 129 15 15 ASN CB C 38.953 0.400 1 130 15 15 ASN N N 126.746 0.400 1 131 16 16 TYR H H 8.679 0.020 1 132 16 16 TYR HA H 4.593 0.020 1 133 16 16 TYR HB2 H 2.656 0.020 2 134 16 16 TYR HB3 H 2.656 0.020 2 135 16 16 TYR HD1 H 6.610 0.020 1 136 16 16 TYR HD2 H 6.610 0.020 1 137 16 16 TYR HE1 H 5.999 0.020 1 138 16 16 TYR HE2 H 5.999 0.020 1 139 16 16 TYR CB C 41.263 0.400 1 140 16 16 TYR CD1 C 132.795 0.400 3 141 16 16 TYR CE1 C 117.171 0.400 3 142 16 16 TYR N N 116.687 0.400 1 143 17 17 CYS H H 8.547 0.020 1 144 17 17 CYS HA H 4.585 0.020 1 145 17 17 CYS HB2 H 2.998 0.020 2 146 17 17 CYS HB3 H 2.871 0.020 2 147 17 17 CYS CB C 44.309 0.400 1 148 17 17 CYS N N 125.706 0.400 1 149 18 18 GLU H H 8.744 0.020 1 150 18 18 GLU HA H 4.539 0.020 1 151 18 18 GLU HB2 H 1.956 0.020 2 152 18 18 GLU HB3 H 1.825 0.020 2 153 18 18 GLU HG2 H 2.104 0.020 2 154 18 18 GLU HG3 H 2.054 0.020 2 155 18 18 GLU CB C 33.675 0.400 1 156 18 18 GLU CG C 33.602 0.400 1 157 18 18 GLU N N 124.605 0.400 1 158 19 19 GLY H H 8.750 0.020 1 159 19 19 GLY HA2 H 4.423 0.020 2 160 19 19 GLY HA3 H 3.618 0.020 2 161 19 19 GLY CA C 45.511 0.400 1 162 19 19 GLY N N 114.612 0.400 1 163 20 20 ALA H H 8.436 0.020 1 164 20 20 ALA HA H 4.562 0.020 1 165 20 20 ALA HB H 1.395 0.020 1 166 20 20 ALA CB C 18.711 0.400 1 167 20 20 ALA N N 121.022 0.400 1 168 21 21 ARG H H 7.681 0.020 1 169 21 21 ARG HA H 4.291 0.020 1 170 21 21 ARG HB2 H 1.709 0.020 2 171 21 21 ARG HB3 H 1.744 0.020 2 172 21 21 ARG HG2 H 1.607 0.020 2 173 21 21 ARG HG3 H 1.607 0.020 2 174 21 21 ARG HD2 H 3.150 0.020 2 175 21 21 ARG HD3 H 3.150 0.020 2 176 21 21 ARG HE H 7.121 0.020 1 177 21 21 ARG CA C 55.239 0.400 1 178 21 21 ARG CB C 30.879 0.400 1 179 21 21 ARG CG C 28.684 0.400 1 180 21 21 ARG CD C 42.921 0.400 1 181 21 21 ARG N N 119.684 0.400 1 182 21 21 ARG NE N 84.955 0.400 1 183 22 22 CYS H H 8.565 0.020 1 184 22 22 CYS HA H 4.462 0.020 1 185 22 22 CYS HB2 H 2.786 0.020 2 186 22 22 CYS HB3 H 2.557 0.020 2 187 22 22 CYS CB C 37.152 0.400 1 188 22 22 CYS N N 119.490 0.400 1 189 23 23 GLU H H 7.766 0.020 1 190 23 23 GLU HA H 4.266 0.020 1 191 23 23 GLU HB2 H 2.095 0.020 2 192 23 23 GLU HB3 H 1.907 0.020 2 193 23 23 GLU HG2 H 2.446 0.020 2 194 23 23 GLU CA C 55.158 0.400 1 195 23 23 GLU CB C 29.182 0.400 1 196 23 23 GLU CG C 32.719 0.400 1 197 23 23 GLU N N 121.696 0.400 1 198 24 24 SER H H 8.406 0.020 1 199 24 24 SER HA H 4.231 0.020 1 200 24 24 SER HB2 H 3.875 0.020 2 201 24 24 SER HB3 H 3.875 0.020 2 202 24 24 SER CA C 60.406 0.400 1 203 24 24 SER CB C 62.383 0.400 1 204 24 24 SER N N 114.806 0.400 1 205 25 25 GLY H H 8.802 0.020 1 206 25 25 GLY HA2 H 4.272 0.020 2 207 25 25 GLY HA3 H 3.564 0.020 2 208 25 25 GLY CA C 44.499 0.400 1 209 25 25 GLY N N 113.695 0.400 1 210 26 26 PHE H H 8.413 0.020 1 211 26 26 PHE HA H 5.038 0.020 1 212 26 26 PHE HB2 H 3.330 0.020 2 213 26 26 PHE HB3 H 2.483 0.020 2 214 26 26 PHE HD1 H 6.874 0.020 1 215 26 26 PHE HD2 H 6.874 0.020 1 216 26 26 PHE HE1 H 7.456 0.020 1 217 26 26 PHE HE2 H 7.456 0.020 1 218 26 26 PHE HZ H 7.287 0.020 1 219 26 26 PHE CA C 56.032 0.400 1 220 26 26 PHE CB C 41.395 0.400 1 221 26 26 PHE CD1 C 131.349 0.400 3 222 26 26 PHE CE1 C 131.181 0.400 3 223 26 26 PHE CZ C 129.834 0.400 1 224 26 26 PHE N N 120.186 0.400 1 225 27 27 HIS H H 8.975 0.020 1 226 27 27 HIS HA H 5.097 0.020 1 227 27 27 HIS HB2 H 3.272 0.020 2 228 27 27 HIS HB3 H 3.137 0.020 2 229 27 27 HIS HD2 H 7.119 0.020 1 230 27 27 HIS HE1 H 8.356 0.020 1 231 27 27 HIS CA C 53.201 0.400 1 232 27 27 HIS CB C 31.161 0.400 1 233 27 27 HIS CD2 C 120.087 0.400 1 234 27 27 HIS CE1 C 135.736 0.400 1 235 27 27 HIS N N 114.306 0.400 1 236 28 28 ASP H H 9.038 0.020 1 237 28 28 ASP HA H 4.538 0.020 1 238 28 28 ASP HB2 H 2.873 0.020 2 239 28 28 ASP HB3 H 2.659 0.020 2 240 28 28 ASP CB C 40.759 0.400 1 241 28 28 ASP N N 123.777 0.400 1 242 29 29 CYS H H 9.106 0.020 1 243 29 29 CYS HA H 5.550 0.020 1 244 29 29 CYS HB2 H 3.631 0.020 2 245 29 29 CYS HB3 H 2.933 0.020 2 246 29 29 CYS CA C 53.201 0.400 1 247 29 29 CYS CB C 40.460 0.400 1 248 29 29 CYS N N 125.343 0.400 1 249 30 30 GLY H H 8.933 0.020 1 250 30 30 GLY HA2 H 4.399 0.020 2 251 30 30 GLY HA3 H 3.936 0.020 2 252 30 30 GLY CA C 46.429 0.400 1 253 30 30 GLY N N 110.182 0.400 1 254 31 31 SER H H 8.491 0.020 1 255 31 31 SER HA H 4.229 0.020 1 256 31 31 SER HB2 H 3.871 0.020 2 257 31 31 SER HB3 H 3.871 0.020 2 258 31 31 SER CB C 62.233 0.400 1 259 31 31 SER N N 114.296 0.400 1 260 32 32 ASP H H 7.717 0.020 1 261 32 32 ASP HA H 5.020 0.020 1 262 32 32 ASP HB2 H 3.096 0.020 2 263 32 32 ASP HB3 H 2.574 0.020 2 264 32 32 ASP CA C 52.359 0.400 1 265 32 32 ASP CB C 38.446 0.400 1 266 32 32 ASP N N 115.748 0.400 1 267 33 33 HIS H H 7.569 0.020 1 268 33 33 HIS HA H 6.103 0.020 1 269 33 33 HIS HB2 H 2.665 0.020 2 270 33 33 HIS HB3 H 2.605 0.020 2 271 33 33 HIS HD2 H 6.965 0.020 1 272 33 33 HIS HE1 H 8.640 0.020 1 273 33 33 HIS CA C 54.395 0.400 1 274 33 33 HIS CB C 33.875 0.400 1 275 33 33 HIS CD2 C 118.675 0.400 1 276 33 33 HIS CE1 C 136.100 0.400 1 277 33 33 HIS N N 117.299 0.400 1 278 34 34 TRP H H 8.426 0.020 1 279 34 34 TRP HA H 5.170 0.020 1 280 34 34 TRP HB2 H 3.440 0.020 2 281 34 34 TRP HB3 H 2.946 0.020 2 282 34 34 TRP HD1 H 6.871 0.020 1 283 34 34 TRP HE1 H 10.385 0.020 1 284 34 34 TRP HE3 H 7.249 0.020 1 285 34 34 TRP HZ2 H 7.318 0.020 1 286 34 34 TRP HH2 H 6.938 0.020 1 287 34 34 TRP CA C 54.317 0.400 1 288 34 34 TRP CB C 30.917 0.400 1 289 34 34 TRP CD1 C 127.741 0.400 1 290 34 34 TRP CE3 C 120.090 0.400 1 291 34 34 TRP CZ2 C 114.004 0.400 1 292 34 34 TRP CH2 C 121.559 0.400 1 293 34 34 TRP N N 119.316 0.400 1 294 34 34 TRP NE1 N 130.176 0.400 1 295 35 35 CYS H H 8.853 0.020 1 296 35 35 CYS HA H 4.560 0.020 1 297 35 35 CYS HB2 H 3.349 0.020 2 298 35 35 CYS HB3 H 2.828 0.020 2 299 35 35 CYS CB C 46.598 0.400 1 300 35 35 CYS N N 118.736 0.400 1 301 36 36 ASP H H 8.317 0.020 1 302 36 36 ASP HA H 4.532 0.020 1 303 36 36 ASP HB2 H 2.677 0.020 2 304 36 36 ASP HB3 H 2.811 0.020 2 305 36 36 ASP CB C 40.330 0.400 1 306 36 36 ASP N N 120.331 0.400 1 307 37 37 ALA H H 8.418 0.020 1 308 37 37 ALA HA H 4.539 0.020 1 309 37 37 ALA HB H 1.250 0.020 1 310 37 37 ALA CB C 18.258 0.400 1 311 37 37 ALA N N 121.146 0.400 1 312 38 38 SER H H 8.574 0.020 1 313 38 38 SER HA H 4.214 0.020 1 314 38 38 SER HB2 H 3.909 0.020 2 315 38 38 SER HB3 H 3.909 0.020 2 316 38 38 SER CA C 59.980 0.400 1 317 38 38 SER CB C 62.564 0.400 1 318 38 38 SER N N 119.426 0.400 1 319 39 39 GLY H H 8.647 0.020 1 320 39 39 GLY HA2 H 3.997 0.020 2 321 39 39 GLY HA3 H 3.877 0.020 2 322 39 39 GLY CA C 44.836 0.400 1 323 39 39 GLY N N 111.271 0.400 1 324 40 40 ASP H H 7.561 0.020 1 325 40 40 ASP HA H 4.911 0.020 1 326 40 40 ASP HB2 H 2.889 0.020 2 327 40 40 ASP HB3 H 2.381 0.020 2 328 40 40 ASP CA C 51.575 0.400 1 329 40 40 ASP CB C 39.151 0.400 1 330 40 40 ASP N N 118.565 0.400 1 331 41 41 ARG H H 8.664 0.020 1 332 41 41 ARG HA H 4.617 0.020 1 333 41 41 ARG HB2 H 1.761 0.020 2 334 41 41 ARG HB3 H 1.673 0.020 2 335 41 41 ARG HG2 H 1.574 0.020 2 336 41 41 ARG HD2 H 3.024 0.020 2 337 41 41 ARG HD3 H 3.213 0.020 2 338 41 41 ARG HE H 7.763 0.020 1 339 41 41 ARG HH11 H 6.656 0.020 2 340 41 41 ARG HH12 H 6.656 0.020 2 341 41 41 ARG CB C 33.047 0.400 1 342 41 41 ARG CG C 26.326 0.400 1 343 41 41 ARG CD C 42.638 0.400 1 344 41 41 ARG N N 118.368 0.400 1 345 41 41 ARG NE N 85.397 0.400 1 346 42 42 CYS H H 8.140 0.020 1 347 42 42 CYS HA H 4.382 0.020 1 348 42 42 CYS HB2 H 2.431 0.020 2 349 42 42 CYS HB3 H 2.401 0.020 2 350 42 42 CYS CA C 54.901 0.400 1 351 42 42 CYS CB C 39.257 0.400 1 352 42 42 CYS N N 121.599 0.400 1 353 43 43 CYS H H 9.105 0.020 1 354 43 43 CYS HA H 4.854 0.020 1 355 43 43 CYS HB2 H 2.279 0.020 2 356 43 43 CYS HB3 H 2.021 0.020 2 357 43 43 CYS CB C 41.559 0.400 1 358 43 43 CYS N N 129.647 0.400 1 359 44 44 CYS H H 9.268 0.020 1 360 44 44 CYS HA H 5.344 0.020 1 361 44 44 CYS HB2 H 2.560 0.020 2 362 44 44 CYS HB3 H 2.157 0.020 2 363 44 44 CYS CA C 57.294 0.400 1 364 44 44 CYS CB C 38.159 0.400 1 365 44 44 CYS N N 121.547 0.400 1 366 45 45 ALA H H 7.725 0.020 1 367 45 45 ALA HA H 3.551 0.020 1 368 45 45 ALA HB H 0.998 0.020 1 369 45 45 ALA CA C 51.451 0.400 1 370 45 45 ALA CB C 17.979 0.400 1 371 45 45 ALA N N 127.067 0.400 1 stop_ save_