data_25847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; three-dimensional structure of cyclic PVIIA ; _BMRB_accession_number 25847 _BMRB_flat_file_name bmr25847.str _Entry_type original _Submission_date 2015-10-13 _Accession_date 2015-10-13 _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 Kwon Soohyun . . 2 Schroeder 'Christina I.' . . 3 Craik 'David J.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 202 "13C chemical shifts" 93 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-20 update BMRB 'update entry citation' 2016-08-22 original author 'original release' stop_ _Original_release_date 2016-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Efficient enzymatic cyclization of an inhibitory cystine knot-containing peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27093300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kwon Soohyun . . 2 Bosmans Frank . . 3 Kaas Quentin . . 4 Cheneval Olivier . . 5 Conibear Anne C. . 6 Schroeder Christina I. . 7 Craik David J. . stop_ _Journal_abbreviation 'Biotechnol. Bioeng.' _Journal_volume 113 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2202 _Page_last 2212 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cyclic PVIIA' _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 3894.521 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; CRIXNQKCFQHLDDCCSRKC NRFNKCVLPETGGG ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ARG 3 ILE 4 HYP 5 ASN 6 GLN 7 LYS 8 CYS 9 PHE 10 GLN 11 HIS 12 LEU 13 ASP 14 ASP 15 CYS 16 CYS 17 SER 18 ARG 19 LYS 20 CYS 21 ASN 22 ARG 23 PHE 24 ASN 25 LYS 26 CYS 27 VAL 28 LEU 29 PRO 30 GLU 31 THR 32 GLY 33 GLY 34 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Conus purpurascens' 41690 Eukaryota Metazoa Conus purpurascens 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 'chemical synthesis' . . . . . 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 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 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-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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . 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 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal direct . . . 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-1H NOESY' 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 1 1 CYS H H 7.951 0.004 1 2 1 1 CYS HA H 4.889 0.002 1 3 1 1 CYS HB2 H 3.099 0.005 1 4 1 1 CYS HB3 H 3.138 0.000 1 5 1 1 CYS CA C 54.193 0.000 1 6 1 1 CYS CB C 42.299 0.000 1 7 1 1 CYS N N 116.114 0.000 1 8 2 2 ARG H H 9.043 0.002 1 9 2 2 ARG HA H 4.548 0.001 1 10 2 2 ARG HB2 H 1.921 0.000 1 11 2 2 ARG HB3 H 1.907 0.010 1 12 2 2 ARG HG2 H 1.695 0.000 1 13 2 2 ARG HG3 H 1.672 0.010 1 14 2 2 ARG HD2 H 3.028 0.020 1 15 2 2 ARG HD3 H 3.425 0.002 1 16 2 2 ARG HE H 7.871 0.000 1 17 2 2 ARG CA C 55.603 0.000 1 18 2 2 ARG CB C 31.355 0.004 1 19 2 2 ARG CG C 29.001 0.000 1 20 2 2 ARG CD C 43.417 0.000 1 21 2 2 ARG N N 119.379 0.000 1 22 2 2 ARG NE N 121.191 0.000 1 23 3 3 ILE H H 8.364 0.003 1 24 3 3 ILE HA H 4.150 0.003 1 25 3 3 ILE HB H 2.164 0.002 1 26 3 3 ILE HG12 H 1.349 0.002 1 27 3 3 ILE HG13 H 1.265 0.001 1 28 3 3 ILE HG2 H 1.106 0.001 1 29 3 3 ILE HD1 H 0.934 0.004 9 30 3 3 ILE CA C 61.532 0.000 1 31 3 3 ILE CB C 36.189 0.000 1 32 3 3 ILE CG1 C 25.618 0.006 1 33 3 3 ILE CG2 C 17.871 0.000 1 34 3 3 ILE CD1 C 13.896 0.000 1 35 3 3 ILE N N 122.393 0.000 1 36 4 4 HYP CA C 62.956 0.000 1 37 4 4 HYP CB C 38.115 0.000 1 38 4 4 HYP CD C 59.288 0.000 1 39 4 4 HYP CG C 72.875 0.000 1 40 4 4 HYP HA H 4.108 0.002 1 41 4 4 HYP HB2 H 2.027 0.016 1 42 4 4 HYP HB3 H 1.986 0.001 1 43 4 4 HYP HD22 H 3.657 0.001 1 44 4 4 HYP HD23 H 3.787 0.001 1 45 4 4 HYP HG H 4.634 0.001 1 46 5 5 ASN H H 9.413 0.002 1 47 5 5 ASN HA H 4.260 0.002 1 48 5 5 ASN HB2 H 3.079 0.001 1 49 5 5 ASN HB3 H 3.217 0.003 1 50 5 5 ASN HD21 H 7.582 0.000 1 51 5 5 ASN HD22 H 6.946 0.003 1 52 5 5 ASN CA C 55.673 0.000 1 53 5 5 ASN CB C 37.866 0.009 1 54 5 5 ASN N N 116.228 0.000 1 55 5 5 ASN ND2 N 113.019 0.000 1 56 6 6 GLN H H 7.756 0.003 1 57 6 6 GLN HA H 4.343 0.005 1 58 6 6 GLN HB2 H 2.173 0.000 1 59 6 6 GLN HB3 H 2.161 0.001 1 60 6 6 GLN HG2 H 2.490 0.002 1 61 6 6 GLN HG3 H 2.482 0.003 1 62 6 6 GLN HE21 H 7.618 0.000 1 63 6 6 GLN HE22 H 7.043 0.002 1 64 6 6 GLN CA C 55.774 0.000 1 65 6 6 GLN CB C 29.987 0.000 1 66 6 6 GLN CG C 35.243 0.000 1 67 6 6 GLN N N 118.630 0.000 1 68 6 6 GLN NE2 N 113.102 0.000 1 69 7 7 LYS H H 8.249 0.001 1 70 7 7 LYS HA H 4.735 0.003 1 71 7 7 LYS HB2 H 1.706 0.002 1 72 7 7 LYS HB3 H 1.755 0.001 1 73 7 7 LYS HG2 H 1.317 0.000 1 74 7 7 LYS HG3 H 1.309 0.001 1 75 7 7 LYS HD2 H 1.516 0.000 1 76 7 7 LYS HD3 H 1.502 0.001 1 77 7 7 LYS HE3 H 2.949 0.003 1 78 7 7 LYS HZ H 7.574 0.000 1 79 7 7 LYS CA C 56.568 0.000 1 80 7 7 LYS CB C 32.908 0.000 1 81 7 7 LYS CG C 24.784 0.000 1 82 7 7 LYS CD C 24.786 0.000 1 83 7 7 LYS CE C 41.904 0.000 1 84 7 7 LYS N N 120.910 0.000 1 85 7 7 LYS NZ N 113.011 0.000 1 86 8 8 CYS H H 8.089 0.002 1 87 8 8 CYS HA H 4.706 0.008 1 88 8 8 CYS HB2 H 3.122 0.006 1 89 8 8 CYS HB3 H 3.383 0.007 1 90 8 8 CYS CA C 53.359 0.000 1 91 8 8 CYS CB C 46.978 0.000 1 92 8 8 CYS N N 118.771 0.000 1 93 9 9 PHE H H 8.805 0.001 1 94 9 9 PHE HA H 4.762 0.003 1 95 9 9 PHE HB2 H 3.193 0.001 1 96 9 9 PHE HB3 H 2.802 0.001 1 97 9 9 PHE HD1 H 7.306 0.003 1 98 9 9 PHE HD2 H 7.306 0.003 1 99 9 9 PHE CB C 40.692 0.000 1 100 9 9 PHE N N 118.120 0.000 1 101 10 10 GLN H H 8.768 0.013 1 102 10 10 GLN HA H 3.731 0.001 1 103 10 10 GLN HB2 H 1.935 0.001 1 104 10 10 GLN HB3 H 1.856 0.002 1 105 10 10 GLN HG2 H 2.331 0.001 1 106 10 10 GLN HG3 H 2.262 0.001 1 107 10 10 GLN HE21 H 6.615 0.001 1 108 10 10 GLN HE22 H 7.551 0.001 1 109 10 10 GLN CA C 58.387 0.000 1 110 10 10 GLN CB C 28.203 0.000 1 111 10 10 GLN CG C 33.848 0.003 1 112 10 10 GLN N N 121.473 0.000 1 113 10 10 GLN NE2 N 114.400 0.008 1 114 11 11 HIS H H 8.464 0.004 1 115 11 11 HIS HA H 4.649 0.004 1 116 11 11 HIS HB2 H 3.299 0.003 1 117 11 11 HIS HB3 H 3.343 0.000 1 118 11 11 HIS HD1 H 7.286 0.002 1 119 11 11 HIS HE1 H 8.586 0.000 1 120 11 11 HIS CA C 56.026 0.000 1 121 11 11 HIS CB C 27.883 0.011 1 122 11 11 HIS N N 113.607 0.000 1 123 12 12 LEU H H 7.628 0.002 1 124 12 12 LEU HA H 4.416 0.006 1 125 12 12 LEU HB2 H 1.656 0.002 1 126 12 12 LEU HB3 H 1.606 0.010 1 127 12 12 LEU HG H 1.418 0.001 1 128 12 12 LEU HD1 H 0.872 0.012 1 129 12 12 LEU HD2 H 0.870 0.013 1 130 12 12 LEU CA C 54.994 0.000 1 131 12 12 LEU CB C 42.338 0.003 1 132 12 12 LEU CG C 27.259 0.000 1 133 12 12 LEU CD1 C 23.894 0.000 1 134 12 12 LEU CD2 C 24.617 0.000 1 135 12 12 LEU N N 121.281 0.000 1 136 13 13 ASP H H 8.465 0.002 1 137 13 13 ASP HA H 4.758 0.000 1 138 13 13 ASP HB2 H 2.975 0.000 1 139 13 13 ASP HB3 H 2.688 0.001 1 140 13 13 ASP CB C 38.353 0.000 1 141 13 13 ASP N N 120.397 0.000 1 142 14 14 ASP H H 8.251 0.012 1 143 14 14 ASP HA H 4.729 0.001 1 144 14 14 ASP HB2 H 3.051 0.000 1 145 14 14 ASP HB3 H 2.577 0.002 1 146 14 14 ASP CB C 39.741 0.000 1 147 14 14 ASP N N 119.232 0.000 1 148 15 15 CYS H H 8.640 0.001 1 149 15 15 CYS HA H 4.915 0.009 1 150 15 15 CYS HB2 H 2.647 0.016 1 151 15 15 CYS HB3 H 3.421 0.012 1 152 15 15 CYS CA C 55.991 0.000 1 153 15 15 CYS CB C 36.802 0.019 1 154 15 15 CYS N N 118.988 0.000 1 155 16 16 CYS H H 10.320 0.001 1 156 16 16 CYS HA H 4.453 0.002 1 157 16 16 CYS HB2 H 2.784 0.009 1 158 16 16 CYS HB3 H 3.309 0.001 1 159 16 16 CYS CA C 57.373 0.000 1 160 16 16 CYS CB C 38.944 0.000 1 161 17 17 SER H H 9.313 0.002 1 162 17 17 SER HA H 4.160 0.002 1 163 17 17 SER HB2 H 3.681 0.002 1 164 17 17 SER HB3 H 4.025 0.002 1 165 17 17 SER CA C 58.423 0.000 1 166 17 17 SER CB C 65.161 0.013 1 167 17 17 SER N N 113.484 0.000 1 168 18 18 ARG H H 7.634 0.004 1 169 18 18 ARG HA H 3.828 0.012 1 170 18 18 ARG HB2 H 2.137 0.004 1 171 18 18 ARG HB3 H 2.206 0.005 1 172 18 18 ARG HG2 H 1.555 0.008 1 173 18 18 ARG HG3 H 1.648 0.002 1 174 18 18 ARG HD3 H 3.229 0.008 1 175 18 18 ARG HE H 7.391 0.010 1 176 18 18 ARG CA C 57.085 0.000 1 177 18 18 ARG CB C 27.190 0.008 1 178 18 18 ARG CG C 27.430 0.008 1 179 18 18 ARG CD C 42.864 0.000 1 180 18 18 ARG N N 112.083 0.000 1 181 18 18 ARG NE N 120.257 0.000 1 182 19 19 LYS H H 7.830 0.003 1 183 19 19 LYS HA H 4.529 0.001 1 184 19 19 LYS HB2 H 1.730 0.002 1 185 19 19 LYS HB3 H 1.549 0.001 1 186 19 19 LYS HG2 H 1.190 0.000 1 187 19 19 LYS HG3 H 1.255 0.004 1 188 19 19 LYS HD3 H 1.659 0.000 1 189 19 19 LYS HZ H 7.858 0.020 9 190 19 19 LYS CA C 55.999 0.000 1 191 19 19 LYS CB C 34.183 0.013 1 192 19 19 LYS CG C 24.738 0.013 1 193 19 19 LYS N N 120.071 0.000 1 194 19 19 LYS NZ N 121.189 0.000 1 195 20 20 CYS H H 8.497 0.003 1 196 20 20 CYS HA H 5.049 0.007 1 197 20 20 CYS HB2 H 2.827 0.004 1 198 20 20 CYS HB3 H 3.055 0.002 1 199 20 20 CYS CA C 54.075 0.000 1 200 20 20 CYS CB C 41.686 0.000 1 201 20 20 CYS N N 127.407 0.000 1 202 21 21 ASN H H 8.902 0.002 1 203 21 21 ASN HA H 4.609 0.002 1 204 21 21 ASN HB2 H 3.625 0.002 1 205 21 21 ASN HB3 H 2.851 0.004 1 206 21 21 ASN HD21 H 7.359 0.002 1 207 21 21 ASN HD22 H 7.685 0.000 1 208 21 21 ASN CA C 52.202 0.000 1 209 21 21 ASN CB C 38.945 0.024 1 210 21 21 ASN N N 127.195 0.000 1 211 21 21 ASN ND2 N 111.390 0.019 1 212 22 22 ARG H H 8.190 0.001 1 213 22 22 ARG HA H 4.059 0.002 1 214 22 22 ARG HB2 H 1.656 0.007 1 215 22 22 ARG HB3 H 1.482 0.001 1 216 22 22 ARG HG2 H 1.166 0.003 1 217 22 22 ARG HG3 H 0.538 0.001 1 218 22 22 ARG HD2 H 2.942 0.009 1 219 22 22 ARG HD3 H 2.918 0.006 1 220 22 22 ARG HE H 6.960 0.000 1 221 22 22 ARG CA C 57.404 0.000 1 222 22 22 ARG CB C 28.907 0.010 1 223 22 22 ARG CG C 25.672 0.010 1 224 22 22 ARG CD C 43.059 0.000 1 225 22 22 ARG N N 114.600 0.000 1 226 22 22 ARG NE N 119.731 0.000 1 227 23 23 PHE H H 7.432 0.001 1 228 23 23 PHE HA H 4.689 0.002 1 229 23 23 PHE HB2 H 2.757 0.003 1 230 23 23 PHE HB3 H 3.496 0.002 1 231 23 23 PHE HD1 H 7.195 0.001 1 232 23 23 PHE HD2 H 7.195 0.001 1 233 23 23 PHE HE1 H 7.336 0.000 1 234 23 23 PHE HE2 H 7.336 0.000 1 235 23 23 PHE CA C 56.530 0.000 1 236 23 23 PHE CB C 37.978 0.002 1 237 23 23 PHE N N 119.470 0.000 1 238 24 24 ASN H H 8.400 0.001 1 239 24 24 ASN HA H 4.265 0.004 1 240 24 24 ASN HB2 H 3.052 0.001 1 241 24 24 ASN HB3 H 3.362 0.003 1 242 24 24 ASN HD21 H 7.443 0.000 1 243 24 24 ASN HD22 H 6.849 0.005 1 244 24 24 ASN CA C 54.748 0.000 1 245 24 24 ASN CB C 35.990 0.000 1 246 24 24 ASN N N 114.348 0.000 1 247 24 24 ASN ND2 N 112.727 0.000 1 248 25 25 LYS H H 7.619 0.002 1 249 25 25 LYS HA H 4.959 0.004 1 250 25 25 LYS HB2 H 1.421 0.006 1 251 25 25 LYS HB3 H 1.581 0.003 1 252 25 25 LYS HG2 H 1.206 0.000 1 253 25 25 LYS HG3 H 1.220 0.001 1 254 25 25 LYS HD2 H 1.486 0.000 1 255 25 25 LYS HD3 H 1.373 0.005 1 256 25 25 LYS HE3 H 2.948 0.000 1 257 25 25 LYS HZ H 7.498 0.000 1 258 25 25 LYS CA C 54.369 0.000 1 259 25 25 LYS CB C 36.301 0.020 1 260 25 25 LYS CG C 24.697 0.000 1 261 25 25 LYS CD C 24.766 0.000 1 262 25 25 LYS N N 116.587 0.000 1 263 26 26 CYS H H 8.591 0.005 1 264 26 26 CYS HA H 5.286 0.001 1 265 26 26 CYS HB2 H 2.813 0.004 1 266 26 26 CYS HB3 H 3.430 0.003 1 267 26 26 CYS CA C 53.786 0.000 1 268 26 26 CYS CB C 37.642 0.016 1 269 26 26 CYS N N 121.369 0.000 1 270 27 27 VAL H H 8.675 0.001 1 271 27 27 VAL HA H 4.541 0.002 1 272 27 27 VAL HB H 2.189 0.002 1 273 27 27 VAL HG1 H 0.998 0.002 1 274 27 27 VAL HG2 H 0.931 0.002 1 275 27 27 VAL CA C 60.373 0.000 1 276 27 27 VAL CB C 34.657 0.000 1 277 27 27 VAL CG1 C 21.805 0.000 1 278 27 27 VAL CG2 C 20.351 0.000 1 279 27 27 VAL N N 121.314 0.000 1 280 28 28 LEU H H 8.391 0.004 1 281 28 28 LEU HA H 4.534 0.001 1 282 28 28 LEU HB2 H 1.626 0.000 1 283 28 28 LEU HB3 H 1.713 0.001 1 284 28 28 LEU HG H 0.978 0.003 1 285 28 28 LEU HD1 H 0.966 0.002 1 286 28 28 LEU HD2 H 0.967 0.014 1 287 28 28 LEU CA C 53.336 0.000 1 288 28 28 LEU CB C 41.760 0.000 1 289 28 28 LEU CG C 27.227 0.000 1 290 28 28 LEU CD1 C 24.096 0.000 1 291 28 28 LEU CD2 C 25.096 0.000 1 292 28 28 LEU N N 123.741 0.000 1 293 29 29 PRO HA H 4.449 0.001 1 294 29 29 PRO HB2 H 2.275 0.001 1 295 29 29 PRO HB3 H 2.019 0.000 1 296 29 29 PRO HG2 H 2.026 0.000 1 297 29 29 PRO HG3 H 1.950 0.007 1 298 29 29 PRO HD2 H 3.688 0.002 1 299 29 29 PRO HD3 H 3.893 0.000 1 300 29 29 PRO CA C 62.737 0.000 1 301 29 29 PRO CB C 32.146 0.007 1 302 29 29 PRO CG C 27.336 0.000 1 303 29 29 PRO CD C 50.476 0.016 1 304 30 30 GLU H H 8.717 0.008 1 305 30 30 GLU HA H 4.285 0.008 1 306 30 30 GLU HB2 H 2.150 0.001 1 307 30 30 GLU HB3 H 2.020 0.002 1 308 30 30 GLU HG2 H 2.432 0.000 1 309 30 30 GLU HG3 H 2.423 0.001 1 310 30 30 GLU CA C 56.747 0.000 1 311 30 30 GLU CB C 29.173 0.006 1 312 30 30 GLU CG C 33.930 0.000 1 313 30 30 GLU N N 120.793 0.000 1 314 31 31 THR H H 8.016 0.001 1 315 31 31 THR HA H 4.326 0.001 1 316 31 31 THR HB H 4.238 0.002 1 317 31 31 THR HG2 H 1.220 0.001 1 318 31 31 THR CA C 61.913 0.000 1 319 31 31 THR CB C 69.718 0.000 1 320 31 31 THR CG2 C 21.428 0.000 1 321 31 31 THR N N 112.713 0.000 1 322 32 32 GLY H H 8.483 0.002 1 323 32 32 GLY HA2 H 4.137 0.001 1 324 32 32 GLY HA3 H 3.919 0.001 1 325 32 32 GLY CA C 45.213 0.000 1 326 32 32 GLY N N 111.525 0.000 1 327 33 33 GLY H H 8.396 0.001 1 328 33 33 GLY HA2 H 4.105 0.000 1 329 33 33 GLY HA3 H 4.092 0.005 1 330 33 33 GLY CA C 45.131 0.000 1 331 33 33 GLY N N 108.205 0.000 9 332 34 34 GLY H H 8.430 0.000 1 333 34 34 GLY HA2 H 4.078 0.002 1 334 34 34 GLY HA3 H 3.957 0.001 1 335 34 34 GLY CA C 44.821 0.000 1 336 34 34 GLY N N 108.319 0.000 1 stop_ save_