data_25585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Contryphan-Vc1 ; _BMRB_accession_number 25585 _BMRB_flat_file_name bmr25585.str _Entry_type original _Submission_date 2015-04-27 _Accession_date 2015-04-27 _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 Robinson Samuel D. . 2 Chhabra Sandeep . . 3 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 110 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-24 update BMRB 'update entry citation' 2016-02-01 original author 'original release' stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Naturally Occurring Peptide with an Elementary Single Disulfide-Directed beta-Hairpin Fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26774129 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Robinson Samuel D. . 2 Chhabra Sandeep . . 3 Belgi Alessia . . 4 Safavi-Hemami Helena . . 5 Robinson Andrea J. . 6 T. Anthony P. . 7 W. Anthony P. . 8 Norton Raymond S. . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 293 _Page_last 299 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name contryphan-Vc1 _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 contryphan-Vc1 _Molecular_mass 3557.991 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; XWCQPGYAYNPVLGICTITL SRIEHPGNYDY ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 TRP 3 CYS 4 GLN 5 PRO 6 GLY 7 TYR 8 ALA 9 TYR 10 ASN 11 PRO 12 VAL 13 LEU 14 GLY 15 ILE 16 CYS 17 THR 18 ILE 19 THR 20 LEU 21 SER 22 ARG 23 ILE 24 GLU 25 HIS 26 PRO 27 GLY 28 ASN 29 TYR 30 ASP 31 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? 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 gastropods 319920 Eukaryota Metazoa Conus victoriae 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 110 uM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 110 uM 'natural abundance' D2O 100 % '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 'geometry optimization' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 3.9 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . 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 dioxane C 13 protons ppm 3.75 external indirect . . . 0.251449530 dioxane H 1 protons ppm 3.75 internal direct . . . 1 dioxane N 15 protons ppm 3.75 external 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' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 PCA CA C 59.226 0.000 1 2 1 1 PCA CB C 27.550 0.008 1 3 1 1 PCA CG C 31.534 0.005 1 4 1 1 PCA HA H 3.607 0.005 1 5 1 1 PCA HB2 H 1.966 0.007 2 6 1 1 PCA HB3 H 1.287 0.005 2 7 1 1 PCA HG2 H 1.926 0.001 2 8 1 1 PCA HG3 H 1.666 0.006 2 9 1 1 PCA N N 124.827 0.000 1 10 2 2 TRP H H 8.039 0.002 1 11 2 2 TRP HA H 4.554 0.004 1 12 2 2 TRP HB2 H 3.171 0.002 2 13 2 2 TRP HB3 H 3.109 0.002 2 14 2 2 TRP HD1 H 7.176 0.003 1 15 2 2 TRP HE1 H 10.001 0.000 1 16 2 2 TRP HE3 H 7.458 0.003 1 17 2 2 TRP HZ2 H 7.433 0.003 1 18 2 2 TRP HZ3 H 7.042 0.003 1 19 2 2 TRP HH2 H 7.179 0.003 1 20 2 2 TRP CA C 57.851 0.000 1 21 2 2 TRP CB C 29.814 0.002 1 22 2 2 TRP CD1 C 127.066 0.000 1 23 2 2 TRP CE3 C 120.664 0.000 1 24 2 2 TRP CZ2 C 114.196 0.000 1 25 2 2 TRP CZ3 C 121.863 0.000 1 26 2 2 TRP CH2 C 124.270 0.000 1 27 2 2 TRP N N 121.278 0.000 1 28 2 2 TRP NE1 N 129.133 0.000 1 29 3 3 CYS H H 7.958 0.004 1 30 3 3 CYS HA H 4.799 0.003 1 31 3 3 CYS HB2 H 2.446 0.002 2 32 3 3 CYS HB3 H 3.028 0.003 2 33 3 3 CYS CA C 51.792 0.000 1 34 3 3 CYS CB C 42.170 0.062 1 35 3 3 CYS N N 120.614 0.000 1 36 4 4 GLN H H 8.737 0.002 1 37 4 4 GLN HA H 4.180 0.001 1 38 4 4 GLN HB2 H 1.749 0.006 2 39 4 4 GLN HB3 H 2.022 0.005 2 40 4 4 GLN HG2 H 2.216 0.003 2 41 4 4 GLN HG3 H 2.116 0.004 2 42 4 4 GLN HE21 H 6.746 0.001 1 43 4 4 GLN HE22 H 7.175 0.001 1 44 4 4 GLN CA C 54.557 0.000 1 45 4 4 GLN CB C 27.191 0.003 1 46 4 4 GLN CG C 33.408 0.001 1 47 4 4 GLN N N 121.450 0.000 1 48 4 4 GLN NE2 N 112.184 0.006 1 49 5 5 PRO HA H 4.409 0.003 1 50 5 5 PRO HB2 H 2.398 0.001 2 51 5 5 PRO HB3 H 1.924 0.003 2 52 5 5 PRO HG2 H 2.072 0.002 2 53 5 5 PRO HG3 H 2.204 0.001 2 54 5 5 PRO HD2 H 3.682 0.003 2 55 5 5 PRO HD3 H 3.848 0.003 2 56 5 5 PRO CA C 64.354 0.000 1 57 5 5 PRO CB C 31.710 0.005 1 58 5 5 PRO CG C 28.279 0.006 1 59 5 5 PRO CD C 50.313 0.003 1 60 6 6 GLY H H 8.948 0.002 1 61 6 6 GLY HA2 H 4.178 0.003 2 62 6 6 GLY HA3 H 3.563 0.007 2 63 6 6 GLY CA C 45.063 0.013 1 64 6 6 GLY N N 111.865 0.000 1 65 7 7 TYR H H 8.300 0.003 1 66 7 7 TYR HA H 5.057 0.004 1 67 7 7 TYR HB2 H 2.424 0.006 2 68 7 7 TYR HB3 H 3.376 0.003 2 69 7 7 TYR HD1 H 6.709 0.002 3 70 7 7 TYR HD2 H 6.709 0.002 3 71 7 7 TYR HE1 H 6.710 0.004 3 72 7 7 TYR HE2 H 6.710 0.004 3 73 7 7 TYR CA C 56.393 0.000 1 74 7 7 TYR CB C 41.345 0.001 1 75 7 7 TYR CD1 C 132.523 0.000 3 76 7 7 TYR CD2 C 132.523 0.000 3 77 7 7 TYR CE1 C 117.874 0.000 3 78 7 7 TYR CE2 C 117.874 0.000 3 79 7 7 TYR N N 120.136 0.000 1 80 8 8 ALA H H 9.286 0.003 1 81 8 8 ALA HA H 4.686 0.002 1 82 8 8 ALA HB H 1.338 0.004 1 83 8 8 ALA CA C 50.942 0.000 1 84 8 8 ALA CB C 22.157 0.000 1 85 8 8 ALA N N 121.599 0.000 1 86 9 9 TYR H H 9.112 0.002 1 87 9 9 TYR HA H 4.338 0.004 1 88 9 9 TYR HB2 H 2.768 0.003 2 89 9 9 TYR HB3 H 3.001 0.003 2 90 9 9 TYR HD1 H 6.837 0.003 3 91 9 9 TYR HD2 H 6.837 0.003 3 92 9 9 TYR HE1 H 6.575 0.004 3 93 9 9 TYR HE2 H 6.575 0.004 3 94 9 9 TYR CA C 59.315 0.000 1 95 9 9 TYR CB C 38.798 0.004 1 96 9 9 TYR CD1 C 132.747 0.000 3 97 9 9 TYR CD2 C 132.747 0.000 3 98 9 9 TYR CE1 C 117.723 0.000 3 99 9 9 TYR CE2 C 117.723 0.000 3 100 9 9 TYR N N 124.797 0.000 1 101 10 10 ASN H H 8.210 0.002 1 102 10 10 ASN HA H 5.079 0.002 1 103 10 10 ASN HB2 H 2.793 0.003 2 104 10 10 ASN HB3 H 2.982 0.003 2 105 10 10 ASN HD21 H 7.346 0.002 1 106 10 10 ASN HD22 H 7.785 0.002 1 107 10 10 ASN CA C 49.172 0.000 1 108 10 10 ASN CB C 38.824 0.013 1 109 10 10 ASN N N 128.087 0.000 1 110 10 10 ASN ND2 N 114.694 0.003 1 111 11 11 PRO HA H 4.065 0.003 1 112 11 11 PRO HB2 H 2.420 0.003 2 113 11 11 PRO HB3 H 2.118 0.002 2 114 11 11 PRO HG2 H 2.150 0.000 2 115 11 11 PRO HG3 H 2.080 0.001 2 116 11 11 PRO HD2 H 3.913 0.005 1 117 11 11 PRO CA C 63.988 0.000 1 118 11 11 PRO CB C 32.043 0.004 1 119 11 11 PRO CG C 26.849 0.001 1 120 11 11 PRO CD C 51.026 0.000 1 121 12 12 VAL H H 7.570 0.003 1 122 12 12 VAL HA H 3.758 0.002 1 123 12 12 VAL HB H 2.115 0.003 1 124 12 12 VAL HG1 H 0.909 0.003 2 125 12 12 VAL HG2 H 1.003 0.002 2 126 12 12 VAL CA C 65.103 0.000 1 127 12 12 VAL CB C 31.723 0.000 1 128 12 12 VAL CG1 C 20.802 0.000 2 129 12 12 VAL CG2 C 22.112 0.000 2 130 12 12 VAL N N 119.341 0.000 1 131 13 13 LEU H H 6.902 0.003 1 132 13 13 LEU HA H 4.289 0.002 1 133 13 13 LEU HB2 H 1.522 0.004 2 134 13 13 LEU HB3 H 1.292 0.001 2 135 13 13 LEU HG H 1.275 0.007 1 136 13 13 LEU HD1 H 0.817 0.003 2 137 13 13 LEU HD2 H 0.846 0.005 2 138 13 13 LEU CA C 55.820 0.000 1 139 13 13 LEU CB C 43.984 0.015 1 140 13 13 LEU CD1 C 21.895 0.000 2 141 13 13 LEU CD2 C 23.606 0.000 2 142 13 13 LEU N N 116.412 0.000 1 143 14 14 GLY H H 8.387 0.002 1 144 14 14 GLY HA2 H 3.945 0.002 2 145 14 14 GLY HA3 H 3.694 0.003 2 146 14 14 GLY CA C 46.243 0.005 1 147 14 14 GLY N N 108.651 0.000 1 148 15 15 ILE H H 6.727 0.002 1 149 15 15 ILE HA H 4.829 0.006 1 150 15 15 ILE HB H 1.898 0.001 1 151 15 15 ILE HG12 H 1.192 0.005 1 152 15 15 ILE HG2 H 0.877 0.002 1 153 15 15 ILE HD1 H 0.830 0.004 1 154 15 15 ILE CA C 58.677 0.000 1 155 15 15 ILE CB C 43.373 0.000 1 156 15 15 ILE CG1 C 25.417 0.000 1 157 15 15 ILE CG2 C 17.820 0.000 1 158 15 15 ILE CD1 C 13.234 0.000 1 159 15 15 ILE N N 109.703 0.000 1 160 16 16 CYS H H 8.811 0.002 1 161 16 16 CYS HA H 5.192 0.004 1 162 16 16 CYS HB2 H 3.103 0.003 2 163 16 16 CYS HB3 H 2.786 0.003 2 164 16 16 CYS CA C 55.993 0.000 1 165 16 16 CYS CB C 43.124 0.001 1 166 16 16 CYS N N 120.648 0.000 1 167 17 17 THR H H 9.357 0.002 1 168 17 17 THR HA H 4.859 0.003 1 169 17 17 THR HB H 4.262 0.005 1 170 17 17 THR HG2 H 1.207 0.003 1 171 17 17 THR CB C 69.862 0.000 1 172 17 17 THR CG2 C 21.471 0.000 1 173 17 17 THR N N 116.440 0.000 1 174 18 18 ILE H H 8.493 0.002 1 175 18 18 ILE HA H 3.392 0.003 1 176 18 18 ILE HB H 1.306 0.002 1 177 18 18 ILE HG12 H 0.874 0.001 2 178 18 18 ILE HG13 H 0.995 0.002 2 179 18 18 ILE HG2 H 0.701 0.003 1 180 18 18 ILE HD1 H 0.669 0.003 1 181 18 18 ILE CA C 62.208 0.000 1 182 18 18 ILE CB C 38.935 0.000 1 183 18 18 ILE CG1 C 28.911 0.001 1 184 18 18 ILE CG2 C 16.328 0.000 1 185 18 18 ILE CD1 C 13.524 0.000 1 186 18 18 ILE N N 124.956 0.000 1 187 19 19 THR H H 8.060 0.004 1 188 19 19 THR HA H 4.331 0.003 1 189 19 19 THR HB H 4.072 0.001 1 190 19 19 THR HG2 H 1.081 0.002 1 191 19 19 THR CA C 61.222 0.000 1 192 19 19 THR CB C 69.839 0.000 1 193 19 19 THR CG2 C 21.628 0.000 1 194 19 19 THR N N 119.997 0.000 1 195 20 20 LEU H H 8.354 0.002 1 196 20 20 LEU HA H 4.287 0.002 1 197 20 20 LEU HB2 H 1.609 0.000 2 198 20 20 LEU HB3 H 1.572 0.001 2 199 20 20 LEU HG H 1.574 0.002 1 200 20 20 LEU HD1 H 0.893 0.004 2 201 20 20 LEU HD2 H 0.852 0.006 2 202 20 20 LEU CA C 56.119 0.000 1 203 20 20 LEU CB C 42.079 0.000 1 204 20 20 LEU CG C 26.996 0.000 1 205 20 20 LEU CD1 C 24.577 0.000 2 206 20 20 LEU CD2 C 25.304 0.000 2 207 20 20 LEU N N 125.150 0.000 1 208 21 21 SER H H 8.274 0.001 1 209 21 21 SER HA H 4.350 0.002 1 210 21 21 SER HB2 H 3.846 0.004 1 211 21 21 SER CA C 58.899 0.000 1 212 21 21 SER CB C 63.363 0.000 1 213 21 21 SER N N 115.796 0.000 1 214 22 22 ARG H H 8.149 0.002 1 215 22 22 ARG HA H 4.289 0.003 1 216 22 22 ARG HB2 H 1.587 0.003 2 217 22 22 ARG HB3 H 1.815 0.005 2 218 22 22 ARG HG2 H 1.541 0.003 1 219 22 22 ARG HD2 H 3.072 0.004 1 220 22 22 ARG HE H 7.237 0.001 1 221 22 22 ARG CA C 54.946 0.000 1 222 22 22 ARG CB C 30.369 0.014 1 223 22 22 ARG CG C 27.032 0.000 1 224 22 22 ARG CD C 43.088 0.000 1 225 22 22 ARG N N 122.561 0.000 1 226 23 23 ILE H H 8.002 0.003 1 227 23 23 ILE HA H 4.001 0.002 1 228 23 23 ILE HB H 1.829 0.005 1 229 23 23 ILE HG12 H 1.452 0.005 2 230 23 23 ILE HG13 H 1.128 0.004 2 231 23 23 ILE HG2 H 0.815 0.002 1 232 23 23 ILE HD1 H 0.806 0.004 1 233 23 23 ILE CA C 61.671 0.000 1 234 23 23 ILE CB C 38.383 0.000 1 235 23 23 ILE CG1 C 27.424 0.011 1 236 23 23 ILE CG2 C 17.217 0.000 1 237 23 23 ILE CD1 C 12.701 0.000 1 238 23 23 ILE N N 121.335 0.000 1 239 24 24 GLU H H 8.317 0.001 1 240 24 24 GLU HA H 4.209 0.002 1 241 24 24 GLU HB2 H 1.864 0.004 1 242 24 24 GLU HG2 H 2.306 0.001 2 243 24 24 GLU HG3 H 2.376 0.000 2 244 24 24 GLU CA C 56.115 0.000 1 245 24 24 GLU CB C 29.306 0.000 1 246 24 24 GLU CG C 33.586 0.005 1 247 24 24 GLU N N 122.372 0.000 1 248 25 25 HIS H H 8.323 0.002 1 249 25 25 HIS HA H 5.022 0.005 1 250 25 25 HIS HB2 H 3.159 0.005 1 251 25 25 HIS HD2 H 7.285 0.003 1 252 25 25 HIS HE1 H 8.546 0.007 1 253 25 25 HIS CA C 52.772 0.000 1 254 25 25 HIS CB C 28.551 0.000 1 255 25 25 HIS CD2 C 120.375 0.000 1 256 25 25 HIS CE1 C 135.955 0.000 1 257 25 25 HIS N N 118.365 0.000 1 258 26 26 PRO HA H 4.468 0.003 1 259 26 26 PRO HB2 H 1.993 0.003 2 260 26 26 PRO HB3 H 2.333 0.004 2 261 26 26 PRO HG2 H 2.026 0.004 1 262 26 26 PRO HD2 H 3.605 0.002 2 263 26 26 PRO HD3 H 3.648 0.004 2 264 26 26 PRO CA C 63.834 0.000 1 265 26 26 PRO CB C 31.936 0.009 1 266 26 26 PRO CG C 27.203 0.000 1 267 26 26 PRO CD C 50.482 0.001 1 268 27 27 GLY H H 8.594 0.002 1 269 27 27 GLY HA2 H 3.937 0.001 1 270 27 27 GLY CA C 45.212 0.000 1 271 27 27 GLY N N 108.880 0.000 1 272 28 28 ASN H H 8.154 0.002 1 273 28 28 ASN HA H 4.665 0.001 1 274 28 28 ASN HB2 H 2.672 0.002 1 275 28 28 ASN HD21 H 6.870 0.002 1 276 28 28 ASN HD22 H 7.502 0.001 1 277 28 28 ASN CA C 52.967 0.000 1 278 28 28 ASN CB C 38.579 0.000 1 279 28 28 ASN N N 118.144 0.000 1 280 28 28 ASN ND2 N 112.145 0.005 1 281 29 29 TYR H H 8.058 0.004 1 282 29 29 TYR HA H 4.520 0.004 1 283 29 29 TYR HB2 H 2.782 0.003 2 284 29 29 TYR HB3 H 2.990 0.003 2 285 29 29 TYR HD1 H 7.040 0.004 3 286 29 29 TYR HD2 H 7.040 0.004 3 287 29 29 TYR HE1 H 6.765 0.003 3 288 29 29 TYR HE2 H 6.765 0.003 3 289 29 29 TYR CA C 57.544 0.000 1 290 29 29 TYR CB C 39.011 0.004 1 291 29 29 TYR CD1 C 133.274 0.000 3 292 29 29 TYR CD2 C 133.274 0.000 3 293 29 29 TYR CE1 C 117.983 0.000 3 294 29 29 TYR CE2 C 117.983 0.000 3 295 29 29 TYR N N 119.962 0.000 1 296 30 30 ASP H H 8.226 0.001 1 297 30 30 ASP HA H 4.679 0.001 1 298 30 30 ASP HB2 H 2.783 0.002 2 299 30 30 ASP HB3 H 2.659 0.003 2 300 30 30 ASP CA C 52.827 0.000 1 301 30 30 ASP CB C 38.567 0.002 1 302 30 30 ASP N N 120.874 0.000 1 303 31 31 TYR H H 7.624 0.005 1 304 31 31 TYR HA H 4.423 0.006 1 305 31 31 TYR HB2 H 2.923 0.003 2 306 31 31 TYR HB3 H 3.070 0.002 2 307 31 31 TYR HD1 H 7.077 0.004 3 308 31 31 TYR HD2 H 7.077 0.004 3 309 31 31 TYR HE1 H 6.805 0.002 3 310 31 31 TYR HE2 H 6.805 0.002 3 311 31 31 TYR CA C 58.331 0.000 1 312 31 31 TYR CB C 38.919 0.005 1 313 31 31 TYR CD1 C 133.265 0.000 3 314 31 31 TYR CD2 C 133.265 0.000 3 315 31 31 TYR CE1 C 117.922 0.000 3 316 31 31 TYR CE2 C 117.922 0.000 3 317 31 31 TYR N N 123.180 0.000 1 stop_ save_