data_30323 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of cyclotide MCoTI-I ; _BMRB_accession_number 30323 _BMRB_flat_file_name bmr30323.str _Entry_type original _Submission_date 2017-08-03 _Accession_date 2017-08-03 _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 Schroeder C. I. . 2 Kwon S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 88 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30324 'Solution NMR structure of cyclotide MCoTI-I' stop_ _Original_release_date 2017-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Targeted delivery of cyclotides via conjugation to a nanobody ; _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 Kwon S. . . 2 Duarte J. N. . 3 Li Z. . . 4 Cheneval O. . . 5 Durek T. . . 6 Schroeder C. I. . 7 Craik D. J. . 8 Ploegh H. . . stop_ _Journal_abbreviation 'ACS Chemical Biology' _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 'Two inhibitor peptide topologies 2' _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 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Two inhibitor peptide topologies 2' _Molecular_mass 3510.002 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; GGVCPKILQRCRRDSDCPGA CICRGNGYCGSGSD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLY 3 3 VAL 4 4 CYS 5 5 PRO 6 6 LYS 7 7 ILE 8 8 LEU 9 9 GLN 10 10 ARG 11 11 CYS 12 12 ARG 13 13 ARG 14 14 ASP 15 15 SER 16 16 ASP 17 17 CYS 18 18 PRO 19 19 GLY 20 20 ALA 21 21 CYS 22 22 ILE 23 23 CYS 24 24 ARG 25 25 GLY 26 26 ASN 27 27 GLY 28 28 TYR 29 29 CYS 30 30 GLY 31 31 SER 32 32 GLY 33 33 SER 34 34 ASP 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 _Gene_mnemonic $entity_1 'Spiny bitter cucumber' 3674 Eukaryota Viridiplantae Momordica cochinchinensis TIPTOP2 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 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM NA MCoTI-I, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM NA MCoTI-I, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_E.COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 3.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-1H E.COSY' 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 GLY HA2 H 4.126 0.003 . 2 1 1 GLY HA3 H 3.845 0.000 . 3 1 1 GLY H H 8.212 0.000 . 4 1 1 GLY CA C 47.865 0.009 . 5 1 1 GLY N N 108.389 0.000 . 6 2 2 GLY H H 8.113 0.000 . 7 2 2 GLY HA2 H 3.954 0.000 . 8 2 2 GLY HA3 H 3.962 0.000 . 9 2 2 GLY CA C 47.049 0.000 . 10 2 2 GLY N N 108.131 0.000 . 11 3 3 VAL H H 8.468 0.000 . 12 3 3 VAL HA H 4.059 0.000 . 13 3 3 VAL HB H 1.992 0.006 . 14 3 3 VAL HG1 H 0.949 0.001 . 15 3 3 VAL HG2 H 0.849 0.000 . 16 3 3 VAL CA C 65.053 0.000 . 17 3 3 VAL CB C 35.365 0.000 . 18 3 3 VAL CG1 C 23.344 0.000 . 19 3 3 VAL CG2 C 23.602 0.000 . 20 3 3 VAL N N 121.089 0.000 . 21 4 4 CYS H H 8.687 0.001 . 22 4 4 CYS HA H 5.142 0.001 . 23 4 4 CYS HB2 H 2.907 0.002 . 24 4 4 CYS HB3 H 2.898 0.000 . 25 4 4 CYS CA C 54.879 0.000 . 26 4 4 CYS CB C 43.714 0.000 . 27 4 4 CYS N N 126.567 0.000 . 28 5 5 PRO HA H 4.449 0.000 . 29 5 5 PRO HB2 H 2.318 0.000 . 30 5 5 PRO HB3 H 2.331 0.000 . 31 5 5 PRO HG2 H 1.938 0.000 . 32 5 5 PRO HG3 H 2.042 0.000 . 33 5 5 PRO HD2 H 3.889 0.001 . 34 5 5 PRO HD3 H 3.835 0.001 . 35 5 5 PRO CA C 65.851 0.000 . 36 5 5 PRO CB C 35.185 0.000 . 37 5 5 PRO CG C 29.849 0.003 . 38 5 5 PRO CD C 54.112 0.005 . 39 6 6 LYS HA H 4.416 0.000 . 40 6 6 LYS HB2 H 1.655 0.001 . 41 6 6 LYS HB3 H 1.877 0.001 . 42 6 6 LYS HG2 H 1.358 0.000 . 43 6 6 LYS HG3 H 1.476 0.001 . 44 6 6 LYS HD2 H 1.699 0.000 . 45 6 6 LYS HD3 H 1.700 0.001 . 46 6 6 LYS HE2 H 3.016 0.000 . 47 6 6 LYS HE3 H 3.006 0.000 . 48 6 6 LYS HZ H 7.545 0.006 . 49 6 6 LYS CA C 61.613 0.000 . 50 6 6 LYS CB C 33.994 0.006 . 51 6 6 LYS CG C 27.472 0.000 . 52 6 6 LYS CD C 31.491 0.000 . 53 6 6 LYS CE C 44.612 0.000 . 54 6 6 LYS NZ N 126.786 0.000 . 55 7 7 ILE H H 7.653 0.001 . 56 7 7 ILE HA H 4.424 0.001 . 57 7 7 ILE HB H 1.891 0.000 . 58 7 7 ILE HG12 H 1.130 0.000 . 59 7 7 ILE HG13 H 1.346 0.000 . 60 7 7 ILE HG2 H 0.881 0.002 . 61 7 7 ILE HD1 H 0.857 0.000 . 62 7 7 ILE CA C 62.905 0.000 . 63 7 7 ILE CB C 42.985 0.000 . 64 7 7 ILE CG1 C 29.330 0.000 . 65 7 7 ILE CG2 C 20.418 0.000 . 66 7 7 ILE CD1 C 16.446 0.000 . 67 7 7 ILE N N 120.283 0.000 . 68 8 8 LEU H H 8.673 0.003 . 69 8 8 LEU HA H 4.486 0.003 . 70 8 8 LEU HB2 H 1.558 0.000 . 71 8 8 LEU HB3 H 1.719 0.003 . 72 8 8 LEU HG H 1.494 0.000 . 73 8 8 LEU HD1 H 0.767 0.005 . 74 8 8 LEU HD2 H 0.755 0.000 . 75 8 8 LEU CA C 57.057 0.000 . 76 8 8 LEU CB C 44.168 0.003 . 77 8 8 LEU CG C 29.821 0.000 . 78 8 8 LEU CD1 C 27.358 0.000 . 79 8 8 LEU CD2 C 26.414 0.000 . 80 8 8 LEU N N 126.149 0.000 . 81 9 9 GLN H H 8.700 0.000 . 82 9 9 GLN HA H 4.574 0.002 . 83 9 9 GLN HB2 H 1.997 0.004 . 84 9 9 GLN HB3 H 1.745 0.003 . 85 9 9 GLN HG2 H 2.366 0.002 . 86 9 9 GLN HG3 H 2.469 0.004 . 87 9 9 GLN HE21 H 7.512 0.001 . 88 9 9 GLN HE22 H 6.994 0.001 . 89 9 9 GLN CA C 57.947 0.000 . 90 9 9 GLN CB C 34.393 0.003 . 91 9 9 GLN CG C 36.380 0.006 . 92 9 9 GLN NE2 N 112.568 0.002 . 93 10 10 ARG H H 8.735 0.002 . 94 10 10 ARG HA H 4.476 0.002 . 95 10 10 ARG HB2 H 1.610 0.004 . 96 10 10 ARG HB3 H 1.688 0.001 . 97 10 10 ARG HG2 H 1.209 0.000 . 98 10 10 ARG HG3 H 1.211 0.002 . 99 10 10 ARG HD2 H 2.883 0.002 . 100 10 10 ARG HD3 H 2.973 0.007 . 101 10 10 ARG HE H 6.964 0.001 . 102 10 10 ARG CA C 58.398 0.000 . 103 10 10 ARG CB C 33.486 0.000 . 104 10 10 ARG CG C 30.493 0.000 . 105 10 10 ARG CD C 45.415 0.000 . 106 10 10 ARG N N 127.631 0.000 . 107 10 10 ARG NE N 119.688 0.000 . 108 11 11 CYS H H 8.400 0.001 . 109 11 11 CYS HA H 4.873 0.002 . 110 11 11 CYS HB2 H 3.026 0.006 . 111 11 11 CYS HB3 H 3.212 0.001 . 112 11 11 CYS CA C 56.748 0.000 . 113 11 11 CYS CB C 50.658 0.016 . 114 11 11 CYS N N 115.759 0.000 . 115 12 12 ARG H H 9.446 0.001 . 116 12 12 ARG HA H 4.470 0.002 . 117 12 12 ARG HB2 H 1.752 0.000 . 118 12 12 ARG HB3 H 1.900 0.003 . 119 12 12 ARG HG2 H 1.646 0.000 . 120 12 12 ARG HG3 H 1.649 0.000 . 121 12 12 ARG HD2 H 3.198 0.000 . 122 12 12 ARG HD3 H 3.211 0.001 . 123 12 12 ARG HE H 7.306 0.000 . 124 12 12 ARG CA C 58.854 0.000 . 125 12 12 ARG CB C 34.917 0.003 . 126 12 12 ARG CG C 29.762 0.000 . 127 12 12 ARG CD C 45.624 0.000 . 128 12 12 ARG N N 117.894 0.000 . 129 12 12 ARG NE N 116.636 0.000 . 130 13 13 ARG H H 8.085 0.001 . 131 13 13 ARG HA H 4.747 0.003 . 132 13 13 ARG HB2 H 1.812 0.002 . 133 13 13 ARG HB3 H 2.034 0.003 . 134 13 13 ARG HG2 H 1.583 0.002 . 135 13 13 ARG HG3 H 1.467 0.002 . 136 13 13 ARG HD3 H 3.149 0.003 . 137 13 13 ARG HE H 7.159 0.001 . 138 13 13 ARG CA C 56.426 0.000 . 139 13 13 ARG CB C 35.543 0.006 . 140 13 13 ARG CG C 28.348 0.004 . 141 13 13 ARG CD C 46.040 0.000 . 142 13 13 ARG N N 117.016 0.000 . 143 13 13 ARG NE N 119.472 0.000 . 144 14 14 ASP H H 9.312 0.003 . 145 14 14 ASP HA H 4.133 0.002 . 146 14 14 ASP HB2 H 3.013 0.001 . 147 14 14 ASP HB3 H 2.851 0.000 . 148 14 14 ASP CA C 60.965 0.000 . 149 14 14 ASP CB C 40.832 0.000 . 150 14 14 ASP N N 123.456 0.000 . 151 15 15 SER H H 8.193 0.003 . 152 15 15 SER HA H 4.303 0.000 . 153 15 15 SER HB2 H 3.842 0.002 . 154 15 15 SER HB3 H 4.125 0.006 . 155 15 15 SER CA C 62.689 0.000 . 156 15 15 SER CB C 64.865 0.006 . 157 15 15 SER N N 111.096 0.000 . 158 16 16 ASP H H 7.723 0.001 . 159 16 16 ASP HA H 4.635 0.005 . 160 16 16 ASP HB2 H 3.058 0.000 . 161 16 16 ASP HB3 H 3.042 0.000 . 162 16 16 ASP CA C 58.295 0.000 . 163 16 16 ASP CB C 44.941 0.000 . 164 16 16 ASP N N 120.416 0.000 . 165 17 17 CYS H H 8.073 0.002 . 166 17 17 CYS HA H 4.989 0.001 . 167 17 17 CYS HB2 H 2.737 0.000 . 168 17 17 CYS HB3 H 2.854 0.001 . 169 17 17 CYS CA C 54.805 0.000 . 170 17 17 CYS CB C 43.255 0.002 . 171 17 17 CYS N N 117.535 0.000 . 172 18 18 PRO HA H 4.642 0.002 . 173 18 18 PRO HB2 H 1.946 0.005 . 174 18 18 PRO HB3 H 2.323 0.000 . 175 18 18 PRO HG2 H 2.027 0.001 . 176 18 18 PRO HG3 H 2.111 0.002 . 177 18 18 PRO HD2 H 3.873 0.001 . 178 18 18 PRO HD3 H 3.424 0.001 . 179 18 18 PRO CA C 64.868 0.000 . 180 18 18 PRO CB C 35.131 0.000 . 181 18 18 PRO CG C 30.111 0.000 . 182 18 18 PRO CD C 52.613 0.000 . 183 19 19 GLY H H 8.484 0.001 . 184 19 19 GLY HA2 H 3.845 0.000 . 185 19 19 GLY HA3 H 3.790 0.000 . 186 19 19 GLY CA C 49.928 0.002 . 187 19 19 GLY N N 106.507 0.000 . 188 20 20 ALA H H 8.412 0.001 . 189 20 20 ALA HA H 4.498 0.006 . 190 20 20 ALA HB H 1.409 0.001 . 191 20 20 ALA CA C 54.363 0.000 . 192 20 20 ALA CB C 21.029 0.000 . 193 20 20 ALA N N 125.076 0.000 . 194 21 21 CYS H H 8.231 0.002 . 195 21 21 CYS HA H 4.700 0.000 . 196 21 21 CYS HB2 H 3.232 0.001 . 197 21 21 CYS HB3 H 3.308 0.001 . 198 21 21 CYS CA C 58.739 0.000 . 199 21 21 CYS CB C 48.237 0.000 . 200 21 21 CYS N N 117.272 0.000 . 201 22 22 ILE H H 9.042 0.003 . 202 22 22 ILE HA H 4.426 0.001 . 203 22 22 ILE HB H 1.931 0.001 . 204 22 22 ILE HG12 H 0.982 0.001 . 205 22 22 ILE HG13 H 1.095 0.001 . 206 22 22 ILE HG2 H 0.871 0.002 . 207 22 22 ILE HD1 H 0.829 0.002 . 208 22 22 ILE CA C 58.321 0.000 . 209 22 22 ILE CB C 43.967 0.000 . 210 22 22 ILE CG1 C 28.660 0.005 . 211 22 22 ILE CG2 C 22.087 0.000 . 212 22 22 ILE CD1 C 17.011 0.000 . 213 22 22 ILE N N 113.188 0.000 . 214 23 23 CYS H H 8.943 0.001 . 215 23 23 CYS HA H 4.980 0.001 . 216 23 23 CYS HB2 H 2.815 0.001 . 217 23 23 CYS HB3 H 2.506 0.002 . 218 23 23 CYS CA C 57.626 0.000 . 219 23 23 CYS CB C 40.790 0.005 . 220 23 23 CYS N N 120.395 0.000 . 221 24 24 ARG H H 8.143 0.002 . 222 24 24 ARG HA H 4.347 0.001 . 223 24 24 ARG HB2 H 2.072 0.002 . 224 24 24 ARG HB3 H 2.526 0.002 . 225 24 24 ARG HG2 H 1.757 0.001 . 226 24 24 ARG HG3 H 1.633 0.001 . 227 24 24 ARG HD2 H 3.261 0.001 . 228 24 24 ARG HD3 H 3.269 0.003 . 229 24 24 ARG HE H 6.910 0.001 . 230 24 24 ARG CA C 59.074 0.000 . 231 24 24 ARG CB C 33.795 0.001 . 232 24 24 ARG CG C 30.513 0.004 . 233 24 24 ARG CD C 45.936 0.000 . 234 24 24 ARG N N 128.615 0.000 . 235 24 24 ARG NE N 118.194 0.000 . 236 25 25 GLY H H 8.899 0.001 . 237 25 25 GLY HA2 H 3.945 0.000 . 238 25 25 GLY HA3 H 3.944 0.001 . 239 25 25 GLY CA C 49.467 0.000 . 240 25 25 GLY N N 108.243 0.000 . 241 26 26 ASN H H 7.811 0.001 . 242 26 26 ASN HA H 4.722 0.004 . 243 26 26 ASN HB2 H 2.880 0.002 . 244 26 26 ASN HB3 H 3.342 0.001 . 245 26 26 ASN HD21 H 7.562 0.000 . 246 26 26 ASN HD22 H 6.596 0.002 . 247 26 26 ASN CA C 54.841 0.000 . 248 26 26 ASN CB C 39.628 0.004 . 249 26 26 ASN N N 115.744 0.000 . 250 26 26 ASN ND2 N 108.550 0.002 . 251 27 27 GLY H H 8.410 0.001 . 252 27 27 GLY HA2 H 3.717 0.002 . 253 27 27 GLY HA3 H 4.013 0.000 . 254 27 27 GLY CA C 48.990 0.006 . 255 27 27 GLY N N 107.308 0.000 . 256 28 28 TYR H H 7.306 0.003 . 257 28 28 TYR HA H 5.277 0.001 . 258 28 28 TYR HB2 H 3.062 0.001 . 259 28 28 TYR HB3 H 2.661 0.001 . 260 28 28 TYR HD1 H 6.858 0.004 . 261 28 28 TYR HD2 H 6.858 0.004 . 262 28 28 TYR HE1 H 6.713 0.003 . 263 28 28 TYR HE2 H 6.713 0.003 . 264 28 28 TYR CA C 59.768 0.000 . 265 28 28 TYR CB C 44.323 0.013 . 266 28 28 TYR N N 119.752 0.000 . 267 29 29 CYS H H 8.810 0.001 . 268 29 29 CYS HA H 5.393 0.001 . 269 29 29 CYS HB2 H 2.831 0.001 . 270 29 29 CYS HB3 H 3.168 0.000 . 271 29 29 CYS CA C 58.256 0.000 . 272 29 29 CYS CB C 43.567 0.000 . 273 29 29 CYS N N 120.709 0.000 . 274 30 30 GLY H H 9.791 0.001 . 275 30 30 GLY HA2 H 4.544 0.000 . 276 30 30 GLY HA3 H 3.943 0.003 . 277 30 30 GLY CA C 48.319 0.001 . 278 30 30 GLY N N 109.587 0.000 . 279 31 31 SER H H 8.836 0.001 . 280 31 31 SER HA H 4.544 0.001 . 281 31 31 SER HB2 H 3.912 0.000 . 282 31 31 SER HB3 H 3.983 0.001 . 283 31 31 SER CA C 62.296 0.000 . 284 31 31 SER CB C 66.662 0.003 . 285 31 31 SER N N 115.963 0.000 . 286 32 32 GLY H H 9.100 0.001 . 287 32 32 GLY HA2 H 4.420 0.001 . 288 32 32 GLY HA3 H 3.896 0.001 . 289 32 32 GLY CA C 47.285 0.000 . 290 32 32 GLY N N 111.351 0.000 . 291 33 33 SER H H 8.671 0.003 . 292 33 33 SER HA H 4.462 0.001 . 293 33 33 SER HB2 H 3.914 0.005 . 294 33 33 SER HB3 H 3.906 0.000 . 295 33 33 SER CA C 61.763 0.000 . 296 33 33 SER CB C 66.205 0.000 . 297 33 33 SER N N 115.915 0.000 . 298 34 34 ASP H H 8.599 0.001 . 299 34 34 ASP HA H 4.819 0.002 . 300 34 34 ASP HB2 H 2.949 0.010 . 301 34 34 ASP HB3 H 2.903 0.001 . 302 34 34 ASP CA C 55.696 0.000 . 303 34 34 ASP CB C 41.190 0.004 . 304 34 34 ASP N N 119.573 0.000 . stop_ save_