data_30324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of cyclotide MCoTI-I ; _BMRB_accession_number 30324 _BMRB_flat_file_name bmr30324.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" 212 "13C chemical shifts" 105 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30323 '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 4247.842 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GGVCPKILQRCRRDSDCPGA CICRGNGYCGYPYDVPDYA ; 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 TYR 32 32 PRO 33 33 TYR 34 34 ASP 35 35 VAL 36 36 PRO 37 37 ASP 38 38 TYR 39 39 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 'Spiny bitter cucumber' 3674 Eukaryota Viridiplantae Momordica cochinchinensis 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM MCoTI-HA, 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 MCoTI-HA, 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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _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 indirect . . . 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 DQF-COSY' '2D 1H-13C HSQC' '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 3.889 0.000 . 2 1 1 GLY HA3 H 3.886 0.000 . 3 1 1 GLY H H 7.619 0.000 . 4 1 1 GLY CA C 48.006 0.000 . 5 1 1 GLY N N 106.907 0.000 . 6 2 2 GLY H H 8.051 0.001 . 7 2 2 GLY HA2 H 3.991 0.000 . 8 2 2 GLY HA3 H 3.988 0.001 . 9 2 2 GLY CA C 47.589 0.000 . 10 2 2 GLY N N 108.131 0.000 . 11 3 3 VAL H H 8.202 0.003 . 12 3 3 VAL HA H 4.217 0.002 . 13 3 3 VAL HB H 2.045 0.007 . 14 3 3 VAL HG1 H 0.937 0.002 . 15 3 3 VAL HG2 H 0.886 0.007 . 16 3 3 VAL CA C 65.055 0.000 . 17 3 3 VAL CB C 35.949 0.000 . 18 3 3 VAL CG1 C 24.018 0.000 . 19 3 3 VAL CG2 C 23.769 0.000 . 20 3 3 VAL N N 118.191 0.000 . 21 4 4 CYS H H 7.998 0.001 . 22 4 4 CYS HA H 5.045 0.011 . 23 4 4 CYS HB2 H 2.282 0.004 . 24 4 4 CYS HB3 H 2.230 0.007 . 25 4 4 CYS CA C 55.288 0.000 . 26 4 4 CYS CB C 42.173 0.003 . 27 4 4 CYS N N 122.576 0.000 . 28 5 5 PRO HA H 4.401 0.005 . 29 5 5 PRO HB2 H 1.932 0.005 . 30 5 5 PRO HB3 H 2.295 0.004 . 31 5 5 PRO HG2 H 1.956 0.010 . 32 5 5 PRO HG3 H 2.011 0.006 . 33 5 5 PRO HD2 H 3.710 0.001 . 34 5 5 PRO HD3 H 3.755 0.000 . 35 5 5 PRO CA C 65.842 0.000 . 36 5 5 PRO CB C 35.036 0.002 . 37 5 5 PRO CG C 30.186 0.002 . 38 5 5 PRO CD C 53.641 0.000 . 39 6 6 LYS H H 8.062 0.002 . 40 6 6 LYS HA H 4.322 0.008 . 41 6 6 LYS HB2 H 1.717 0.002 . 42 6 6 LYS HB3 H 1.874 0.001 . 43 6 6 LYS HG2 H 1.401 0.000 . 44 6 6 LYS HG3 H 1.464 0.000 . 45 6 6 LYS HD3 H 1.620 0.003 . 46 6 6 LYS HE3 H 3.334 0.002 . 47 6 6 LYS CA C 58.981 0.000 . 48 6 6 LYS CB C 34.384 0.000 . 49 6 6 LYS CG C 27.763 0.000 . 50 6 6 LYS CD C 32.858 0.000 . 51 6 6 LYS CE C 56.322 0.000 . 52 6 6 LYS N N 121.226 0.000 . 53 7 7 ILE H H 7.565 0.001 . 54 7 7 ILE HA H 4.263 0.001 . 55 7 7 ILE HB H 1.850 0.000 . 56 7 7 ILE HG12 H 1.367 0.002 . 57 7 7 ILE HG13 H 1.128 0.001 . 58 7 7 ILE HG2 H 0.863 0.001 . 59 7 7 ILE HD1 H 0.851 0.000 . 60 7 7 ILE CA C 62.943 0.000 . 61 7 7 ILE CB C 42.477 0.000 . 62 7 7 ILE CG1 C 29.578 0.006 . 63 7 7 ILE CG2 C 20.206 0.000 . 64 7 7 ILE CD1 C 16.142 0.000 . 65 7 7 ILE N N 120.362 0.000 . 66 8 8 LEU H H 8.468 0.002 . 67 8 8 LEU HA H 4.353 0.003 . 68 8 8 LEU HB3 H 1.575 0.003 . 69 8 8 LEU HG H 1.507 0.006 . 70 8 8 LEU HD1 H 0.708 0.007 . 71 8 8 LEU HD2 H 0.735 0.003 . 72 8 8 LEU CA C 57.597 0.000 . 73 8 8 LEU CB C 44.052 0.000 . 74 8 8 LEU CG C 29.719 0.000 . 75 8 8 LEU CD1 C 26.203 0.000 . 76 8 8 LEU CD2 C 27.397 0.000 . 77 8 8 LEU N N 125.764 0.000 . 78 9 9 GLN H H 8.692 0.001 . 79 9 9 GLN HA H 4.571 0.001 . 80 9 9 GLN HB2 H 1.978 0.005 . 81 9 9 GLN HB3 H 1.776 0.004 . 82 9 9 GLN HG2 H 2.348 0.003 . 83 9 9 GLN HG3 H 2.424 0.003 . 84 9 9 GLN HE21 H 7.478 0.001 . 85 9 9 GLN HE22 H 6.923 0.000 . 86 9 9 GLN CA C 57.682 0.000 . 87 9 9 GLN CB C 34.018 0.000 . 88 9 9 GLN CG C 36.364 0.002 . 89 9 9 GLN N N 124.926 0.000 . 90 9 9 GLN NE2 N 112.151 0.004 . 91 10 10 ARG H H 8.711 0.001 . 92 10 10 ARG HA H 4.454 0.002 . 93 10 10 ARG HB2 H 1.683 0.005 . 94 10 10 ARG HB3 H 1.629 0.004 . 95 10 10 ARG HG3 H 1.264 0.002 . 96 10 10 ARG HD2 H 2.987 0.000 . 97 10 10 ARG HD3 H 2.911 0.001 . 98 10 10 ARG HE H 6.975 0.000 . 99 10 10 ARG CA C 58.798 0.000 . 100 10 10 ARG CB C 33.475 0.001 . 101 10 10 ARG CG C 30.492 0.000 . 102 10 10 ARG CD C 45.476 0.005 . 103 10 10 ARG N N 127.003 0.000 . 104 10 10 ARG NE N 119.683 0.000 . 105 11 11 CYS H H 8.391 0.003 . 106 11 11 CYS HA H 4.868 0.007 . 107 11 11 CYS HB2 H 3.001 0.005 . 108 11 11 CYS HB3 H 3.177 0.003 . 109 11 11 CYS CA C 56.552 0.000 . 110 11 11 CYS CB C 50.486 0.000 . 111 11 11 CYS N N 115.992 0.000 . 112 12 12 ARG H H 9.371 0.002 . 113 12 12 ARG HA H 4.451 0.004 . 114 12 12 ARG HB2 H 1.738 0.003 . 115 12 12 ARG HB3 H 1.889 0.000 . 116 12 12 ARG HG3 H 1.629 0.001 . 117 12 12 ARG HD3 H 3.182 0.001 . 118 12 12 ARG HE H 7.297 0.002 . 119 12 12 ARG CA C 58.542 0.000 . 120 12 12 ARG CB C 34.793 0.000 . 121 12 12 ARG CG C 29.726 0.000 . 122 12 12 ARG CD C 45.653 0.000 . 123 12 12 ARG N N 117.888 0.000 . 124 12 12 ARG NE N 119.744 0.000 . 125 13 13 ARG H H 8.057 0.001 . 126 13 13 ARG HA H 4.722 0.001 . 127 13 13 ARG HB2 H 1.805 0.006 . 128 13 13 ARG HB3 H 2.036 0.003 . 129 13 13 ARG HG2 H 1.453 0.002 . 130 13 13 ARG HG3 H 1.561 0.003 . 131 13 13 ARG HD2 H 3.138 0.000 . 132 13 13 ARG HD3 H 3.149 0.002 . 133 13 13 ARG HE H 7.141 0.002 . 134 13 13 ARG CA C 56.447 0.000 . 135 13 13 ARG CB C 35.474 0.000 . 136 13 13 ARG CG C 28.356 0.001 . 137 13 13 ARG CD C 45.956 0.000 . 138 13 13 ARG N N 116.752 0.000 . 139 13 13 ARG NE N 119.447 0.000 . 140 14 14 ASP H H 9.407 0.001 . 141 14 14 ASP HA H 4.133 0.005 . 142 14 14 ASP HB2 H 2.919 0.000 . 143 14 14 ASP HB3 H 3.096 0.006 . 144 14 14 ASP CA C 60.571 0.000 . 145 14 14 ASP CB C 40.056 0.000 . 146 14 14 ASP N N 122.967 0.000 . 147 15 15 SER H H 8.211 0.003 . 148 15 15 SER HA H 4.299 0.001 . 149 15 15 SER HB2 H 3.828 0.004 . 150 15 15 SER HB3 H 4.121 0.001 . 151 15 15 SER CA C 62.714 0.000 . 152 15 15 SER CB C 64.814 0.001 . 153 15 15 SER N N 111.457 0.000 . 154 16 16 ASP H H 7.685 0.002 . 155 16 16 ASP HA H 4.634 0.003 . 156 16 16 ASP HB2 H 3.055 0.003 . 157 16 16 ASP HB3 H 3.015 0.001 . 158 16 16 ASP CA C 58.128 0.000 . 159 16 16 ASP CB C 44.761 0.000 . 160 16 16 ASP N N 120.309 0.000 . 161 17 17 CYS H H 8.034 0.001 . 162 17 17 CYS HA H 5.006 0.008 . 163 17 17 CYS HB2 H 2.644 0.011 . 164 17 17 CYS HB3 H 2.775 0.001 . 165 17 17 CYS CA C 54.572 0.000 . 166 17 17 CYS CB C 42.797 0.003 . 167 17 17 CYS N N 117.584 0.000 . 168 18 18 PRO HA H 4.585 0.002 . 169 18 18 PRO HB2 H 2.315 0.003 . 170 18 18 PRO HB3 H 2.105 0.001 . 171 18 18 PRO HG2 H 1.927 0.003 . 172 18 18 PRO HG3 H 2.019 0.003 . 173 18 18 PRO HD2 H 3.859 0.005 . 174 18 18 PRO HD3 H 3.351 0.009 . 175 18 18 PRO CA C 64.961 0.000 . 176 18 18 PRO CB C 34.604 0.000 . 177 18 18 PRO CG C 29.966 0.013 . 178 18 18 PRO CD C 52.816 0.003 . 179 19 19 GLY H H 8.441 0.001 . 180 19 19 GLY HA2 H 3.840 0.000 . 181 19 19 GLY HA3 H 3.835 0.003 . 182 19 19 GLY CA C 49.952 0.000 . 183 19 19 GLY N N 106.352 0.000 . 184 20 20 ALA H H 8.238 0.000 . 185 20 20 ALA HA H 4.461 0.003 . 186 20 20 ALA HB H 1.316 0.002 . 187 20 20 ALA CA C 54.215 0.000 . 188 20 20 ALA CB C 21.447 0.000 . 189 20 20 ALA N N 125.246 0.000 . 190 21 21 CYS H H 8.128 0.001 . 191 21 21 CYS HA H 4.545 0.001 . 192 21 21 CYS HB2 H 3.012 0.002 . 193 21 21 CYS HB3 H 3.160 0.005 . 194 21 21 CYS CA C 57.511 0.000 . 195 21 21 CYS CB C 45.153 0.000 . 196 21 21 CYS N N 115.455 0.000 . 197 22 22 ILE H H 8.827 0.001 . 198 22 22 ILE HA H 4.417 0.002 . 199 22 22 ILE HB H 1.840 0.003 . 200 22 22 ILE HG12 H 0.803 0.001 . 201 22 22 ILE HG13 H 0.987 0.002 . 202 22 22 ILE HG2 H 0.840 0.001 . 203 22 22 ILE HD1 H 0.697 0.004 . 204 22 22 ILE CA C 61.575 0.000 . 205 22 22 ILE CB C 44.097 0.000 . 206 22 22 ILE CG1 C 28.881 0.005 . 207 22 22 ILE CG2 C 22.128 0.000 . 208 22 22 ILE CD1 C 17.218 0.000 . 209 22 22 ILE N N 112.123 0.000 . 210 23 23 CYS H H 8.601 0.002 . 211 23 23 CYS HA H 4.945 0.009 . 212 23 23 CYS HB2 H 2.772 0.004 . 213 23 23 CYS HB3 H 2.502 0.007 . 214 23 23 CYS CA C 57.592 0.000 . 215 23 23 CYS CB C 40.663 0.000 . 216 23 23 CYS N N 119.859 0.000 . 217 24 24 ARG H H 8.173 0.001 . 218 24 24 ARG HA H 4.309 0.004 . 219 24 24 ARG HB2 H 2.050 0.003 . 220 24 24 ARG HB3 H 2.484 0.003 . 221 24 24 ARG HG2 H 1.466 0.003 . 222 24 24 ARG HG3 H 1.657 0.004 . 223 24 24 ARG HD2 H 3.188 0.000 . 224 24 24 ARG HD3 H 3.199 0.001 . 225 24 24 ARG HE H 6.764 0.000 . 226 24 24 ARG CA C 59.351 0.000 . 227 24 24 ARG CB C 34.040 0.007 . 228 24 24 ARG CG C 31.070 0.001 . 229 24 24 ARG CD C 45.655 0.000 . 230 24 24 ARG N N 128.676 0.000 . 231 24 24 ARG NE N 117.960 0.000 . 232 25 25 GLY H H 8.790 0.002 . 233 25 25 GLY HA2 H 3.949 0.000 . 234 25 25 GLY HA3 H 3.945 0.001 . 235 25 25 GLY CA C 49.494 0.000 . 236 25 25 GLY N N 108.056 0.000 . 237 26 26 ASN H H 7.825 0.003 . 238 26 26 ASN HA H 4.697 0.001 . 239 26 26 ASN HB2 H 2.884 0.002 . 240 26 26 ASN HB3 H 3.315 0.004 . 241 26 26 ASN HD21 H 7.580 0.001 . 242 26 26 ASN HD22 H 6.652 0.002 . 243 26 26 ASN CA C 54.907 0.000 . 244 26 26 ASN CB C 39.658 0.000 . 245 26 26 ASN N N 115.791 0.000 . 246 26 26 ASN ND2 N 108.674 0.006 . 247 27 27 GLY H H 8.383 0.003 . 248 27 27 GLY HA2 H 3.979 0.004 . 249 27 27 GLY HA3 H 3.686 0.003 . 250 27 27 GLY CA C 48.910 0.010 . 251 27 27 GLY N N 107.225 0.000 . 252 28 28 TYR H H 7.272 0.003 . 253 28 28 TYR HA H 5.277 0.003 . 254 28 28 TYR HB2 H 2.618 0.003 . 255 28 28 TYR HB3 H 3.009 0.003 . 256 28 28 TYR HD1 H 6.832 0.003 . 257 28 28 TYR HD2 H 6.832 0.003 . 258 28 28 TYR HE1 H 6.700 0.002 . 259 28 28 TYR HE2 H 6.700 0.002 . 260 28 28 TYR CA C 59.566 0.000 . 261 28 28 TYR CB C 44.374 0.008 . 262 28 28 TYR N N 116.499 0.000 . 263 29 29 CYS H H 8.817 0.001 . 264 29 29 CYS HA H 5.378 0.005 . 265 29 29 CYS HB2 H 2.766 0.002 . 266 29 29 CYS HB3 H 3.100 0.006 . 267 29 29 CYS CA C 58.039 0.000 . 268 29 29 CYS CB C 43.201 0.005 . 269 29 29 CYS N N 120.585 0.000 . 270 30 30 GLY H H 9.656 0.002 . 271 30 30 GLY HA2 H 4.357 0.000 . 272 30 30 GLY HA3 H 3.852 0.001 . 273 30 30 GLY CA C 48.354 0.013 . 274 30 30 GLY N N 109.065 0.000 . 275 31 31 TYR H H 8.589 0.001 . 276 31 31 TYR HA H 4.631 0.010 . 277 31 31 TYR HB2 H 2.765 0.008 . 278 31 31 TYR HB3 H 3.023 0.003 . 279 31 31 TYR HD1 H 7.157 0.001 . 280 31 31 TYR HD2 H 7.157 0.001 . 281 31 31 TYR HE1 H 6.916 0.001 . 282 31 31 TYR HE2 H 6.916 0.001 . 283 31 31 TYR CA C 60.502 0.000 . 284 31 31 TYR CB C 40.697 0.003 . 285 32 32 PRO HA H 4.276 0.004 . 286 32 32 PRO HB2 H 1.814 0.002 . 287 32 32 PRO HB3 H 2.221 0.003 . 288 32 32 PRO HG2 H 1.894 0.006 . 289 32 32 PRO HG3 H 1.940 0.000 . 290 32 32 PRO HD2 H 3.820 0.003 . 291 32 32 PRO HD3 H 3.444 0.003 . 292 32 32 PRO CA C 65.643 0.000 . 293 32 32 PRO CB C 34.391 0.006 . 294 32 32 PRO CG C 30.320 0.000 . 295 32 32 PRO CD C 53.330 0.003 . 296 33 33 TYR H H 7.883 0.001 . 297 33 33 TYR HA H 4.454 0.004 . 298 33 33 TYR HB2 H 3.120 0.003 . 299 33 33 TYR HB3 H 2.831 0.003 . 300 33 33 TYR HD1 H 7.151 0.001 . 301 33 33 TYR HD2 H 7.151 0.001 . 302 33 33 TYR HE1 H 6.842 0.002 . 303 33 33 TYR HE2 H 6.842 0.002 . 304 33 33 TYR CA C 61.211 0.000 . 305 33 33 TYR CB C 41.255 0.002 . 306 33 33 TYR N N 118.768 0.000 . 307 34 34 ASP H H 8.422 0.003 . 308 34 34 ASP HA H 4.606 0.002 . 309 34 34 ASP HB2 H 2.837 0.008 . 310 34 34 ASP HB3 H 2.937 0.002 . 311 34 34 ASP CA C 55.732 0.000 . 312 34 34 ASP CB C 40.188 0.001 . 313 34 34 ASP N N 116.802 0.000 . 314 35 35 VAL H H 7.652 0.001 . 315 35 35 VAL HA H 4.482 0.004 . 316 35 35 VAL HB H 2.071 0.003 . 317 35 35 VAL HG1 H 0.876 0.004 . 318 35 35 VAL HG2 H 0.929 0.004 . 319 35 35 VAL CA C 62.225 0.000 . 320 35 35 VAL CB C 35.702 0.000 . 321 35 35 VAL CG1 C 22.861 0.000 . 322 35 35 VAL CG2 C 23.198 0.000 . 323 35 35 VAL N N 118.858 0.000 . 324 36 36 PRO HA H 4.276 0.003 . 325 36 36 PRO HB2 H 1.667 0.003 . 326 36 36 PRO HB3 H 2.152 0.003 . 327 36 36 PRO HG3 H 1.939 0.001 . 328 36 36 PRO HD2 H 3.759 0.003 . 329 36 36 PRO HD3 H 3.656 0.005 . 330 36 36 PRO CA C 66.013 0.000 . 331 36 36 PRO CB C 34.599 0.011 . 332 36 36 PRO CG C 30.003 0.000 . 333 36 36 PRO CD C 53.534 0.003 . 334 37 37 ASP H H 8.256 0.001 . 335 37 37 ASP HA H 4.483 0.007 . 336 37 37 ASP HB2 H 2.752 0.006 . 337 37 37 ASP HB3 H 2.834 0.007 . 338 37 37 ASP CA C 55.506 0.000 . 339 37 37 ASP CB C 40.232 0.001 . 340 37 37 ASP N N 117.257 0.000 . 341 38 38 TYR H H 7.775 0.001 . 342 38 38 TYR HA H 4.443 0.002 . 343 38 38 TYR HB2 H 3.003 0.002 . 344 38 38 TYR HB3 H 2.995 0.002 . 345 38 38 TYR HD1 H 7.056 0.001 . 346 38 38 TYR HD2 H 7.056 0.001 . 347 38 38 TYR HE1 H 6.792 0.003 . 348 38 38 TYR HE2 H 6.792 0.003 . 349 38 38 TYR CA C 60.583 0.000 . 350 38 38 TYR CB C 41.007 0.000 . 351 38 38 TYR N N 119.572 0.000 . 352 39 39 ALA H H 8.157 0.001 . 353 39 39 ALA HA H 4.287 0.001 . 354 39 39 ALA HB H 1.314 0.007 . 355 39 39 ALA CA C 55.165 0.000 . 356 39 39 ALA CB C 21.133 0.000 . 357 39 39 ALA N N 126.040 0.000 . stop_ save_