data_25836 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of OtTx1a - ICK ; _BMRB_accession_number 25836 _BMRB_flat_file_name bmr25836.str _Entry_type original _Submission_date 2015-10-05 _Accession_date 2015-10-05 _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 Nadezhdin Kirill . . 2 Romanovskaya Daria . . 3 Sachkova Maria . . 4 Vassilevski Alexander . . 5 Grishin Evgeny . . 6 Kovalchuk Sergey . . 7 Arseniev Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 130 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25835 'OtTx1a - AMP in DPC micelles' stop_ _Original_release_date 2016-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of OtTx1a - AMP in DPC micelles ; _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 Nadezhdin Kirill . . 2 Romanovskaya Daria . . 3 Sachkova Maria . . 4 Vassilevski Alexander . . 5 Grishin Evgeny . . 6 Kovalchuk Sergey . . 7 Kovalchuk Evgeny . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'OtTx1a - ICK' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 6373.258 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GTPVGNNKCWAIGTTCSDDC DCCPEHHCHCPAGKWLPGLF RCTCQVTESDKVNKCPPAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 THR 3 3 PRO 4 4 VAL 5 5 GLY 6 6 ASN 7 7 ASN 8 8 LYS 9 9 CYS 10 10 TRP 11 11 ALA 12 12 ILE 13 13 GLY 14 14 THR 15 15 THR 16 16 CYS 17 17 SER 18 18 ASP 19 19 ASP 20 20 CYS 21 21 ASP 22 22 CYS 23 23 CYS 24 24 PRO 25 25 GLU 26 26 HIS 27 27 HIS 28 28 CYS 29 29 HIS 30 30 CYS 31 31 PRO 32 32 ALA 33 33 GLY 34 34 LYS 35 35 TRP 36 36 LEU 37 37 PRO 38 38 GLY 39 39 LEU 40 40 PHE 41 41 ARG 42 42 CYS 43 43 THR 44 44 CYS 45 45 GLN 46 46 VAL 47 47 THR 48 48 GLU 49 49 SER 50 50 ASP 51 51 LYS 52 52 VAL 53 53 ASN 54 54 LYS 55 55 CYS 56 56 PRO 57 57 PRO 58 58 ALA 59 59 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P86716 SPN1A_OXYTA . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity spiders 666126 Eukaryota Metazoa Oxyopes Takobius 'spider venom' 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 'recombinant technology' . Escherichia coli . pET-32a 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 0.6 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 . pH pressure 1 . atm temperature 313 . 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' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNHA' '3D HNHB' '2D 1H-13C HSQC' 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 entity _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 THR H H 8.031 0.000 . 2 2 2 THR HA H 4.483 0.000 . 3 2 2 THR HB H 4.338 0.000 . 4 2 2 THR N N 112.683 0.000 . 5 3 3 PRO HA H 4.312 0.000 . 6 3 3 PRO HB2 H 2.279 0.000 . 7 3 3 PRO HB3 H 2.099 0.000 . 8 3 3 PRO HG2 H 1.882 0.000 . 9 3 3 PRO HG3 H 1.882 0.000 . 10 3 3 PRO CA C 51.149 0.000 . 11 3 3 PRO CB C 29.323 0.000 . 12 3 3 PRO CG C 25.392 0.000 . 13 4 4 VAL H H 8.113 0.000 . 14 4 4 VAL HA H 4.270 0.000 . 15 4 4 VAL HB H 2.009 0.000 . 16 4 4 VAL HG1 H 0.990 0.000 . 17 4 4 VAL HG2 H 0.990 0.000 . 18 4 4 VAL CA C 58.505 0.000 . 19 4 4 VAL CB C 31.307 0.000 . 20 4 4 VAL CG1 C 22.102 0.000 . 21 4 4 VAL N N 120.622 0.000 . 22 5 5 GLY H H 8.736 0.000 . 23 5 5 GLY HA2 H 3.976 0.000 . 24 5 5 GLY HA3 H 3.739 0.000 . 25 5 5 GLY CA C 44.133 0.000 . 26 5 5 GLY N N 115.132 0.000 . 27 6 6 ASN H H 9.148 0.000 . 28 6 6 ASN HA H 4.728 0.000 . 29 6 6 ASN HB2 H 2.914 0.000 . 30 6 6 ASN HB3 H 2.822 0.000 . 31 6 6 ASN HD21 H 6.870 0.000 . 32 6 6 ASN HD22 H 7.444 0.000 . 33 6 6 ASN CA C 50.698 0.000 . 34 6 6 ASN CB C 36.797 0.000 . 35 6 6 ASN N N 123.501 0.000 . 36 6 6 ASN ND2 N 113.771 0.000 . 37 7 7 ASN H H 8.515 0.000 . 38 7 7 ASN HA H 5.295 0.000 . 39 7 7 ASN HB2 H 2.932 0.000 . 40 7 7 ASN HB3 H 2.932 0.000 . 41 7 7 ASN HD21 H 7.392 0.000 . 42 7 7 ASN HD22 H 6.315 0.000 . 43 7 7 ASN CA C 51.671 0.000 . 44 7 7 ASN CB C 39.601 0.000 . 45 7 7 ASN N N 118.968 0.000 . 46 7 7 ASN ND2 N 110.054 0.000 . 47 8 8 LYS H H 9.294 0.000 . 48 8 8 LYS HA H 3.809 0.000 . 49 8 8 LYS HB2 H 1.429 0.000 . 50 8 8 LYS HB3 H 1.150 0.000 . 51 8 8 LYS HG2 H 1.357 0.000 . 52 8 8 LYS HG3 H 1.228 0.000 . 53 8 8 LYS CA C 55.264 0.000 . 54 8 8 LYS CB C 29.383 0.000 . 55 8 8 LYS CG C 22.514 0.000 . 56 8 8 LYS N N 123.142 0.000 . 57 9 9 CYS H H 6.690 0.000 . 58 9 9 CYS HA H 4.070 0.000 . 59 9 9 CYS HB2 H 3.448 0.000 . 60 9 9 CYS HB3 H 2.420 0.000 . 61 9 9 CYS CA C 51.847 0.000 . 62 9 9 CYS CB C 32.263 0.000 . 63 9 9 CYS N N 111.161 0.000 . 64 10 10 TRP H H 8.232 0.000 . 65 10 10 TRP HA H 4.937 0.000 . 66 10 10 TRP HB2 H 3.421 0.000 . 67 10 10 TRP HB3 H 3.246 0.000 . 68 10 10 TRP CA C 53.032 0.000 . 69 10 10 TRP CB C 26.379 0.000 . 70 10 10 TRP N N 119.159 0.000 . 71 11 11 ALA H H 8.159 0.000 . 72 11 11 ALA HA H 4.352 0.000 . 73 11 11 ALA HB H 1.429 0.000 . 74 11 11 ALA CA C 49.381 0.000 . 75 11 11 ALA CB C 17.253 0.000 . 76 11 11 ALA N N 119.150 0.000 . 77 12 12 ILE H H 8.448 0.000 . 78 12 12 ILE HA H 3.599 0.000 . 79 12 12 ILE HB H 1.718 0.000 . 80 12 12 ILE HG2 H 0.890 0.000 . 81 12 12 ILE HD1 H 0.397 0.000 . 82 12 12 ILE CA C 59.657 0.000 . 83 12 12 ILE CB C 34.763 0.000 . 84 12 12 ILE CG2 C 14.136 0.000 . 85 12 12 ILE CD1 C 9.297 0.000 . 86 12 12 ILE N N 121.974 0.000 . 87 13 13 GLY H H 9.649 0.000 . 88 13 13 GLY HA2 H 4.485 0.000 . 89 13 13 GLY HA3 H 3.513 0.000 . 90 13 13 GLY CA C 41.954 0.000 . 91 13 13 GLY N N 114.867 0.000 . 92 14 14 THR H H 8.076 0.000 . 93 14 14 THR HA H 4.049 0.000 . 94 14 14 THR HB H 4.157 0.000 . 95 14 14 THR HG2 H 1.359 0.000 . 96 14 14 THR CA C 61.464 0.000 . 97 14 14 THR CB C 67.426 0.000 . 98 14 14 THR CG2 C 19.893 0.000 . 99 14 14 THR N N 118.155 0.000 . 100 15 15 THR H H 8.498 0.000 . 101 15 15 THR HA H 4.824 0.000 . 102 15 15 THR HB H 4.115 0.000 . 103 15 15 THR HG2 H 1.385 0.000 . 104 15 15 THR CA C 61.148 0.000 . 105 15 15 THR CB C 66.798 0.000 . 106 15 15 THR CG2 C 18.950 0.000 . 107 15 15 THR N N 123.193 0.000 . 108 16 16 CYS H H 8.384 0.000 . 109 16 16 CYS HA H 5.510 0.000 . 110 16 16 CYS HB2 H 3.460 0.000 . 111 16 16 CYS HB3 H 3.376 0.000 . 112 16 16 CYS CA C 50.274 0.000 . 113 16 16 CYS CB C 45.557 0.000 . 114 16 16 CYS N N 119.932 0.000 . 115 17 17 SER H H 9.853 0.000 . 116 17 17 SER HA H 4.676 0.000 . 117 17 17 SER HB2 H 3.877 0.000 . 118 17 17 SER HB3 H 3.877 0.000 . 119 17 17 SER CA C 56.391 0.000 . 120 17 17 SER CB C 62.251 0.000 . 121 17 17 SER N N 114.553 0.000 . 122 18 18 ASP H H 7.767 0.000 . 123 18 18 ASP HA H 4.630 0.000 . 124 18 18 ASP HB2 H 2.977 0.000 . 125 18 18 ASP HB3 H 2.708 0.000 . 126 18 18 ASP CA C 50.649 0.000 . 127 18 18 ASP CB C 41.339 0.000 . 128 18 18 ASP N N 119.019 0.000 . 129 19 19 ASP H H 8.916 0.000 . 130 19 19 ASP HA H 4.246 0.000 . 131 19 19 ASP HB2 H 2.884 0.000 . 132 19 19 ASP CA C 55.706 0.000 . 133 19 19 ASP CB C 37.099 0.000 . 134 19 19 ASP N N 121.627 0.000 . 135 20 20 CYS H H 9.308 0.000 . 136 20 20 CYS HA H 4.689 0.000 . 137 20 20 CYS HB2 H 3.469 0.000 . 138 20 20 CYS HB3 H 3.175 0.000 . 139 20 20 CYS CA C 52.798 0.000 . 140 20 20 CYS CB C 36.331 0.000 . 141 20 20 CYS N N 117.427 0.000 . 142 21 21 ASP H H 7.897 0.000 . 143 21 21 ASP HA H 3.728 0.000 . 144 21 21 ASP HB2 H 2.740 0.000 . 145 21 21 ASP HB3 H 2.483 0.000 . 146 21 21 ASP CA C 53.926 0.000 . 147 21 21 ASP CB C 39.032 0.000 . 148 21 21 ASP N N 120.031 0.000 . 149 22 22 CYS H H 7.120 0.000 . 150 22 22 CYS HA H 5.274 0.000 . 151 22 22 CYS HB2 H 4.007 0.000 . 152 22 22 CYS HB3 H 2.116 0.000 . 153 22 22 CYS CA C 48.641 0.000 . 154 22 22 CYS CB C 36.172 0.000 . 155 22 22 CYS N N 112.949 0.000 . 156 23 23 CYS H H 11.256 0.000 . 157 23 23 CYS N N 124.612 0.000 . 158 24 24 PRO HA H 4.046 0.000 . 159 24 24 PRO HB2 H 2.533 0.000 . 160 24 24 PRO HB3 H 3.120 0.000 . 161 24 24 PRO HG2 H 2.355 0.000 . 162 24 24 PRO HG3 H 2.204 0.000 . 163 24 24 PRO HD2 H 3.883 0.000 . 164 24 24 PRO HD3 H 3.448 0.000 . 165 24 24 PRO CA C 63.522 0.000 . 166 24 24 PRO CB C 37.298 0.000 . 167 24 24 PRO CG C 28.190 0.000 . 168 24 24 PRO CD C 47.250 0.000 . 169 25 25 GLU H H 9.041 0.000 . 170 25 25 GLU HA H 4.355 0.000 . 171 25 25 GLU HB2 H 1.887 0.000 . 172 25 25 GLU HB3 H 2.030 0.000 . 173 25 25 GLU HG2 H 2.143 0.000 . 174 25 25 GLU HG3 H 1.743 0.000 . 175 25 25 GLU CA C 54.444 0.000 . 176 25 25 GLU CB C 25.751 0.000 . 177 25 25 GLU CG C 33.269 0.000 . 178 25 25 GLU N N 114.549 0.000 . 179 26 26 HIS H H 8.118 0.000 . 180 26 26 HIS HA H 5.408 0.000 . 181 26 26 HIS HB2 H 3.235 0.000 . 182 26 26 HIS HB3 H 3.105 0.000 . 183 26 26 HIS CA C 50.399 0.000 . 184 26 26 HIS CB C 33.143 0.000 . 185 26 26 HIS N N 123.352 0.000 . 186 27 27 HIS H H 9.365 0.000 . 187 27 27 HIS HA H 4.644 0.000 . 188 27 27 HIS HB2 H 3.504 0.000 . 189 27 27 HIS HB3 H 3.140 0.000 . 190 27 27 HIS CA C 52.622 0.000 . 191 27 27 HIS CB C 28.231 0.000 . 192 27 27 HIS N N 112.923 0.000 . 193 28 28 CYS H H 9.499 0.000 . 194 28 28 CYS HA H 4.803 0.000 . 195 28 28 CYS HB2 H 2.869 0.000 . 196 28 28 CYS HB3 H 2.869 0.000 . 197 28 28 CYS CA C 52.733 0.000 . 198 28 28 CYS CB C 34.784 0.000 . 199 28 28 CYS N N 121.103 0.000 . 200 29 29 HIS H H 8.938 0.000 . 201 29 29 HIS HA H 4.524 0.000 . 202 29 29 HIS HB2 H 3.409 0.000 . 203 29 29 HIS HB3 H 2.507 0.000 . 204 29 29 HIS CA C 53.855 0.000 . 205 29 29 HIS CB C 28.973 0.000 . 206 29 29 HIS N N 132.381 0.000 . 207 30 30 CYS H H 8.400 0.000 . 208 30 30 CYS HA H 5.146 0.000 . 209 30 30 CYS HB2 H 2.951 0.000 . 210 30 30 CYS HB3 H 2.697 0.000 . 211 30 30 CYS CA C 48.824 0.000 . 212 30 30 CYS CB C 41.470 0.000 . 213 30 30 CYS N N 127.165 0.000 . 214 31 31 PRO HA H 4.276 0.000 . 215 31 31 PRO HB2 H 2.295 0.000 . 216 31 31 PRO HB3 H 2.295 0.000 . 217 31 31 PRO HG2 H 1.845 0.000 . 218 31 31 PRO HG3 H 1.845 0.000 . 219 31 31 PRO CA C 60.702 0.000 . 220 31 31 PRO CB C 29.441 0.000 . 221 31 31 PRO CG C 24.717 0.000 . 222 32 32 ALA H H 8.367 0.000 . 223 32 32 ALA HA H 4.430 0.000 . 224 32 32 ALA HB H 1.438 0.000 . 225 32 32 ALA CA C 49.453 0.000 . 226 32 32 ALA CB C 16.936 0.000 . 227 32 32 ALA N N 122.630 0.000 . 228 33 33 GLY H H 8.097 0.000 . 229 33 33 GLY HA2 H 4.054 0.000 . 230 33 33 GLY HA3 H 3.753 0.000 . 231 33 33 GLY CA C 42.443 0.000 . 232 33 33 GLY N N 107.375 0.000 . 233 34 34 LYS H H 7.852 0.000 . 234 34 34 LYS HA H 4.314 0.000 . 235 34 34 LYS HB2 H 1.721 0.000 . 236 34 34 LYS HB3 H 1.613 0.000 . 237 34 34 LYS HG2 H 1.278 0.000 . 238 34 34 LYS HG3 H 1.278 0.000 . 239 34 34 LYS CA C 61.156 0.000 . 240 34 34 LYS CB C 30.378 0.000 . 241 34 34 LYS CG C 21.630 0.000 . 242 34 34 LYS N N 119.653 0.000 . 243 35 35 TRP H H 8.130 0.000 . 244 35 35 TRP HB2 H 3.321 0.000 . 245 35 35 TRP HB3 H 3.193 0.000 . 246 35 35 TRP CB C 27.248 0.000 . 247 35 35 TRP N N 122.428 0.000 . 248 36 36 LEU H H 7.460 0.000 . 249 36 36 LEU HA H 4.549 0.000 . 250 36 36 LEU HB2 H 1.506 0.000 . 251 36 36 LEU HB3 H 1.506 0.000 . 252 36 36 LEU HD1 H 0.914 0.000 . 253 36 36 LEU HD2 H 0.914 0.000 . 254 36 36 LEU CA C 50.156 0.000 . 255 36 36 LEU CB C 40.225 0.000 . 256 36 36 LEU CD1 C 22.806 0.000 . 257 36 36 LEU N N 125.209 0.000 . 258 37 37 PRO HA H 4.301 0.000 . 259 37 37 PRO CA C 56.645 0.000 . 260 38 38 GLY H H 8.480 0.000 . 261 38 38 GLY HA2 H 4.137 0.000 . 262 38 38 GLY HA3 H 3.766 0.000 . 263 38 38 GLY CA C 42.884 0.000 . 264 38 38 GLY N N 109.686 0.000 . 265 39 39 LEU H H 7.847 0.000 . 266 39 39 LEU HA H 4.360 0.000 . 267 39 39 LEU HB2 H 1.527 0.000 . 268 39 39 LEU HB3 H 1.574 0.000 . 269 39 39 LEU HD1 H 0.849 0.000 . 270 39 39 LEU HD2 H 0.922 0.000 . 271 39 39 LEU CA C 52.798 0.000 . 272 39 39 LEU CB C 40.369 0.000 . 273 39 39 LEU CD1 C 21.131 0.000 . 274 39 39 LEU CD2 C 22.244 0.000 . 275 39 39 LEU N N 121.083 0.000 . 276 40 40 PHE H H 7.868 0.000 . 277 40 40 PHE HA H 4.574 0.000 . 278 40 40 PHE HB2 H 2.999 0.000 . 279 40 40 PHE HB3 H 2.737 0.000 . 280 40 40 PHE CA C 54.489 0.000 . 281 40 40 PHE CB C 37.271 0.000 . 282 40 40 PHE N N 118.886 0.000 . 283 41 41 ARG H H 7.888 0.000 . 284 41 41 ARG HA H 4.416 0.000 . 285 41 41 ARG HB2 H 1.835 0.000 . 286 41 41 ARG HB3 H 1.709 0.000 . 287 41 41 ARG HG2 H 1.540 0.000 . 288 41 41 ARG HG3 H 1.515 0.000 . 289 41 41 ARG HD2 H 3.148 0.000 . 290 41 41 ARG HD3 H 3.148 0.000 . 291 41 41 ARG CA C 52.974 0.000 . 292 41 41 ARG CB C 29.148 0.000 . 293 41 41 ARG CG C 24.296 0.000 . 294 41 41 ARG CD C 40.830 0.000 . 295 41 41 ARG N N 121.171 0.000 . 296 42 42 CYS H H 8.731 0.000 . 297 42 42 CYS HA H 5.446 0.000 . 298 42 42 CYS HB2 H 3.867 0.000 . 299 42 42 CYS HB3 H 2.675 0.000 . 300 42 42 CYS CA C 53.979 0.000 . 301 42 42 CYS CB C 45.543 0.000 . 302 42 42 CYS N N 123.035 0.000 . 303 43 43 THR H H 8.659 0.000 . 304 43 43 THR HA H 5.402 0.000 . 305 43 43 THR HB H 3.663 0.000 . 306 43 43 THR HG2 H 1.021 0.000 . 307 43 43 THR CA C 57.581 0.000 . 308 43 43 THR CB C 71.715 0.000 . 309 43 43 THR CG2 C 17.743 0.000 . 310 43 43 THR N N 111.223 0.000 . 311 44 44 CYS H H 8.404 0.000 . 312 44 44 CYS HA H 5.329 0.000 . 313 44 44 CYS HB2 H 3.599 0.000 . 314 44 44 CYS HB3 H 2.804 0.000 . 315 44 44 CYS CA C 52.398 0.000 . 316 44 44 CYS CB C 36.766 0.000 . 317 44 44 CYS N N 120.754 0.000 . 318 45 45 GLN H H 9.247 0.000 . 319 45 45 GLN HA H 4.695 0.000 . 320 45 45 GLN HB2 H 2.312 0.000 . 321 45 45 GLN HB3 H 1.408 0.000 . 322 45 45 GLN HG2 H 2.530 0.000 . 323 45 45 GLN HG3 H 2.530 0.000 . 324 45 45 GLN HE21 H 7.780 0.000 . 325 45 45 GLN HE22 H 6.663 0.000 . 326 45 45 GLN CA C 51.495 0.000 . 327 45 45 GLN CB C 31.136 0.000 . 328 45 45 GLN CG C 30.068 0.000 . 329 45 45 GLN N N 121.589 0.000 . 330 45 45 GLN NE2 N 110.741 0.000 . 331 46 46 VAL H H 8.703 0.000 . 332 46 46 VAL HA H 4.149 0.000 . 333 46 46 VAL HB H 2.163 0.000 . 334 46 46 VAL HG1 H 1.087 0.000 . 335 46 46 VAL HG2 H 1.021 0.000 . 336 46 46 VAL CA C 61.358 0.000 . 337 46 46 VAL CB C 29.629 0.000 . 338 46 46 VAL CG1 C 18.672 0.000 . 339 46 46 VAL CG2 C 18.530 0.000 . 340 46 46 VAL N N 119.594 0.000 . 341 47 47 THR H H 8.002 0.000 . 342 47 47 THR HA H 4.169 0.000 . 343 47 47 THR HB H 4.069 0.000 . 344 47 47 THR CA C 59.491 0.000 . 345 47 47 THR CB C 66.789 0.000 . 346 47 47 THR CG2 C 19.894 0.000 . 347 47 47 THR N N 118.278 0.000 . 348 48 48 GLU HA H 4.462 0.000 . 349 48 48 GLU HB2 H 2.208 0.000 . 350 48 48 GLU HB3 H 2.208 0.000 . 351 48 48 GLU HG2 H 1.931 0.000 . 352 48 48 GLU HG3 H 1.931 0.000 . 353 48 48 GLU CG C 30.078 0.000 . 354 49 49 SER H H 8.304 0.000 . 355 49 49 SER HA H 4.291 0.000 . 356 49 49 SER HB2 H 3.952 0.000 . 357 49 49 SER HB3 H 3.952 0.000 . 358 49 49 SER CA C 51.081 0.000 . 359 49 49 SER CB C 60.846 0.000 . 360 49 49 SER N N 114.478 0.000 . 361 50 50 ASP H H 8.469 0.000 . 362 50 50 ASP HA H 4.581 0.000 . 363 50 50 ASP HB2 H 2.849 0.000 . 364 50 50 ASP HB3 H 2.677 0.000 . 365 50 50 ASP CA C 51.426 0.000 . 366 50 50 ASP CB C 37.727 0.000 . 367 50 50 ASP N N 118.750 0.000 . 368 51 51 LYS H H 7.824 0.000 . 369 51 51 LYS HA H 4.459 0.000 . 370 51 51 LYS HB2 H 1.581 0.000 . 371 51 51 LYS HB3 H 1.581 0.000 . 372 51 51 LYS HG2 H 1.349 0.000 . 373 51 51 LYS HG3 H 1.349 0.000 . 374 51 51 LYS CA C 52.869 0.000 . 375 51 51 LYS CB C 26.190 0.000 . 376 51 51 LYS CG C 22.063 0.000 . 377 51 51 LYS N N 120.789 0.000 . 378 52 52 VAL H H 7.653 0.000 . 379 52 52 VAL HA H 4.303 0.000 . 380 52 52 VAL HB H 2.131 0.000 . 381 52 52 VAL HG1 H 0.918 0.000 . 382 52 52 VAL HG2 H 0.851 0.000 . 383 52 52 VAL CA C 57.941 0.000 . 384 52 52 VAL CB C 31.464 0.000 . 385 52 52 VAL CG1 C 18.575 0.000 . 386 52 52 VAL CG2 C 16.933 0.000 . 387 52 52 VAL N N 116.071 0.000 . 388 53 53 ASN H H 8.495 0.000 . 389 53 53 ASN HA H 4.374 0.000 . 390 53 53 ASN HB2 H 3.348 0.000 . 391 53 53 ASN HB3 H 2.851 0.000 . 392 53 53 ASN HD21 H 8.207 0.000 . 393 53 53 ASN HD22 H 6.527 0.000 . 394 53 53 ASN CA C 52.763 0.000 . 395 53 53 ASN CB C 37.419 0.000 . 396 53 53 ASN N N 123.498 0.000 . 397 53 53 ASN ND2 N 116.776 0.000 . 398 54 54 LYS H H 10.155 0.000 . 399 54 54 LYS HA H 4.344 0.000 . 400 54 54 LYS HB2 H 2.106 0.000 . 401 54 54 LYS HB3 H 1.808 0.000 . 402 54 54 LYS HG2 H 1.698 0.000 . 403 54 54 LYS HG3 H 1.565 0.000 . 404 54 54 LYS HE2 H 2.656 0.000 . 405 54 54 LYS HE3 H 2.893 0.000 . 406 54 54 LYS CA C 53.397 0.000 . 407 54 54 LYS CB C 29.422 0.000 . 408 54 54 LYS CG C 21.979 0.000 . 409 54 54 LYS N N 127.289 0.000 . 410 55 55 CYS H H 8.698 0.000 . 411 55 55 CYS HA H 4.689 0.000 . 412 55 55 CYS HB2 H 3.148 0.000 . 413 55 55 CYS HB3 H 2.610 0.000 . 414 55 55 CYS CA C 52.235 0.000 . 415 55 55 CYS CB C 40.134 0.000 . 416 55 55 CYS N N 124.019 0.000 . 417 57 57 PRO HA H 4.589 0.000 . 418 57 57 PRO HB2 H 2.352 0.000 . 419 57 57 PRO HB3 H 2.352 0.000 . 420 57 57 PRO HG2 H 2.005 0.000 . 421 57 57 PRO HG3 H 2.005 0.000 . 422 57 57 PRO CB C 29.744 0.000 . 423 57 57 PRO CG C 24.740 0.000 . 424 58 58 ALA H H 8.426 0.000 . 425 58 58 ALA HA H 4.351 0.000 . 426 58 58 ALA HB H 1.350 0.000 . 427 58 58 ALA CA C 49.557 0.000 . 428 58 58 ALA CB C 16.910 0.000 . 429 58 58 ALA N N 123.825 0.000 . 430 59 59 GLU H H 7.841 0.000 . 431 59 59 GLU HA H 4.148 0.000 . 432 59 59 GLU HB2 H 2.070 0.000 . 433 59 59 GLU HB3 H 1.912 0.000 . 434 59 59 GLU HG2 H 2.200 0.000 . 435 59 59 GLU HG3 H 2.200 0.000 . 436 59 59 GLU CA C 55.194 0.000 . 437 59 59 GLU CB C 28.832 0.000 . 438 59 59 GLU CG C 25.354 0.000 . 439 59 59 GLU N N 125.001 0.000 . stop_ save_