data_17533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Sex Peptide from Drosophila melanogaster ; _BMRB_accession_number 17533 _BMRB_flat_file_name bmr17533.str _Entry_type original _Submission_date 2011-03-17 _Accession_date 2011-03-17 _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 Moehle Kerstin . . 2 Freund Annabelle . . 3 Robinson John A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 "13C chemical shifts" 77 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation' 2011-05-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR studies of the solution conformation of the sex peptide from Drosophila melanogaster.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21439282 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moehle Kerstin . . 2 Freund Annabelle . . 3 Kubli Eric . . 4 Robinson John A. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 585 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1197 _Page_last 1202 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sex Peptide from Drosophila melanogaster' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sex Peptide from Drosophila melanogaster' $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 4435.077 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; WEWPWNRKXTKFXIXSXNXR DKWCRLNLGPAWGGRC ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 GLU 3 TRP 4 PRO 5 TRP 6 ASN 7 ARG 8 LYS 9 HYP 10 THR 11 LYS 12 PHE 13 HYP 14 ILE 15 HYP 16 SER 17 HYP 18 ASN 19 HYP 20 ARG 21 ASP 22 LYS 23 TRP 24 CYS 25 ARG 26 LEU 27 ASN 28 LEU 29 GLY 30 PRO 31 ALA 32 TRP 33 GLY 34 GLY 35 ARG 36 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 PDB 2LAQ "Solution Structure Of The Sex Peptide From Drosophila Melanogaster" 100.00 36 100.00 100.00 6.16e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 4-HYDROXYPROLINE _BMRB_code . _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Mar 31 11:02:07 2011 ; 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 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.7 3 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.7 3 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version . loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task 'peak integration' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-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_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 'ionic strength' 0 . M pH 5 . pH pressure 1 . atm temperature 300 . 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 TSP C 13 'methyl carbon' ppm 0 internal direct . . . 1 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 water N 15 protons ppm 0 internal 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 'Sex Peptide from Drosophila melanogaster' _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 TRP HA H 4.168 0.003 1 2 1 1 TRP HB2 H 3.121 0.000 2 3 1 1 TRP HB3 H 3.198 0.004 2 4 1 1 TRP HD1 H 6.921 0.002 1 5 1 1 TRP HE1 H 9.672 0.000 1 6 1 1 TRP HE3 H 7.380 0.000 1 7 1 1 TRP HZ2 H 7.358 0.001 1 8 1 1 TRP HZ3 H 6.730 0.000 1 9 1 1 TRP HH2 H 7.015 0.003 1 10 1 1 TRP CA C 57.300 0.000 1 11 1 1 TRP CB C 29.770 0.000 1 12 1 1 TRP NE1 N 129.811 0.000 1 13 2 2 GLU H H 8.088 0.000 1 14 2 2 GLU HA H 4.259 0.001 1 15 2 2 GLU HB2 H 1.655 0.002 2 16 2 2 GLU HB3 H 1.817 0.000 2 17 2 2 GLU HG2 H 2.036 0.003 2 18 2 2 GLU HG3 H 2.086 0.000 2 19 2 2 GLU CA C 55.790 0.000 1 20 2 2 GLU CB C 30.930 0.000 1 21 2 2 GLU N N 123.180 0.000 1 22 3 3 TRP H H 8.143 0.002 1 23 3 3 TRP HA H 4.614 0.000 1 24 3 3 TRP HB2 H 2.573 0.005 2 25 3 3 TRP HB3 H 2.573 0.005 2 26 3 3 TRP HD1 H 7.187 0.001 1 27 3 3 TRP HE1 H 10.176 0.000 1 28 3 3 TRP HE3 H 7.643 0.000 1 29 3 3 TRP HZ2 H 7.507 0.001 1 30 3 3 TRP HZ3 H 7.250 0.000 1 31 3 3 TRP HH2 H 7.260 0.000 1 32 3 3 TRP CA C 54.910 0.000 1 33 3 3 TRP CB C 28.800 0.000 1 34 3 3 TRP N N 123.710 0.000 1 35 3 3 TRP NE1 N 129.169 0.000 1 36 4 4 PRO HA H 4.290 0.001 1 37 4 4 PRO HB2 H 2.207 0.003 2 38 4 4 PRO HB3 H 1.842 0.002 2 39 4 4 PRO HG2 H 1.911 0.004 2 40 4 4 PRO HG3 H 1.956 0.005 2 41 4 4 PRO HD2 H 3.390 0.004 2 42 4 4 PRO HD3 H 3.801 0.003 2 43 4 4 PRO CA C 64.170 0.000 1 44 4 4 PRO CB C 31.780 0.000 1 45 5 5 TRP H H 7.371 0.001 1 46 5 5 TRP HA H 4.624 0.000 1 47 5 5 TRP HB2 H 3.309 0.006 2 48 5 5 TRP HB3 H 3.309 0.006 2 49 5 5 TRP HD1 H 7.179 0.006 1 50 5 5 TRP HE1 H 10.137 0.000 1 51 5 5 TRP HE3 H 7.563 0.001 1 52 5 5 TRP HZ2 H 7.469 0.000 1 53 5 5 TRP HZ3 H 7.169 0.000 1 54 5 5 TRP HH2 H 7.206 0.000 1 55 5 5 TRP CA C 57.520 0.000 1 56 5 5 TRP CB C 28.480 0.000 1 57 5 5 TRP N N 117.357 0.000 1 58 5 5 TRP NE1 N 130.395 0.000 1 59 6 6 ASN H H 7.959 0.001 1 60 6 6 ASN HA H 4.671 0.000 1 61 6 6 ASN HB2 H 2.590 0.000 2 62 6 6 ASN HB3 H 2.590 0.000 2 63 6 6 ASN HD21 H 6.875 0.003 2 64 6 6 ASN HD22 H 7.570 0.002 2 65 6 6 ASN CA C 53.140 0.000 1 66 6 6 ASN CB C 38.510 0.000 1 67 6 6 ASN N N 119.590 0.000 1 68 6 6 ASN ND2 N 111.560 0.000 1 69 7 7 ARG H H 7.806 0.000 1 70 7 7 ARG HA H 4.246 0.002 1 71 7 7 ARG HB2 H 1.658 0.006 2 72 7 7 ARG HB3 H 1.806 0.000 2 73 7 7 ARG HG2 H 1.515 0.003 2 74 7 7 ARG HG3 H 1.565 0.004 2 75 7 7 ARG HD2 H 3.073 0.000 2 76 7 7 ARG HD3 H 3.073 0.000 2 77 7 7 ARG CA C 55.920 0.000 1 78 7 7 ARG CB C 31.480 0.000 1 79 7 7 ARG N N 120.540 0.000 1 80 8 8 LYS H H 8.291 0.001 1 81 8 8 LYS HA H 4.477 0.001 1 82 8 8 LYS HB2 H 1.665 0.001 2 83 8 8 LYS HB3 H 1.765 0.002 2 84 8 8 LYS HG2 H 1.401 0.000 2 85 8 8 LYS HG3 H 1.401 0.000 2 86 8 8 LYS HD2 H 1.657 0.000 2 87 8 8 LYS HD3 H 1.657 0.000 2 88 8 8 LYS HE2 H 2.978 0.000 2 89 8 8 LYS HE3 H 2.978 0.000 2 90 8 8 LYS CA C 55.630 0.000 1 91 8 8 LYS CB C 32.620 0.000 1 92 8 8 LYS N N 123.810 0.000 1 93 9 9 HYP CA C 61.960 0.000 1 94 9 9 HYP CB C 39.920 0.000 1 95 9 9 HYP CG C 72.660 0.000 1 96 9 9 HYP HA H 4.582 0.000 1 97 9 9 HYP HB2 H 1.964 0.003 2 98 9 9 HYP HB3 H 2.319 0.002 2 99 9 9 HYP HD2 H 3.689 0.000 2 100 9 9 HYP HD3 H 3.766 0.001 2 101 9 9 HYP HG H 4.555 0.002 1 102 10 10 THR H H 8.359 0.000 1 103 10 10 THR HA H 4.273 0.000 1 104 10 10 THR HB H 4.124 0.002 1 105 10 10 THR HG2 H 1.137 0.003 1 106 10 10 THR CA C 61.840 0.000 1 107 10 10 THR CB C 70.060 0.000 1 108 10 10 THR CG2 C 21.680 0.000 1 109 10 10 THR N N 118.840 0.000 1 110 11 11 LYS H H 8.171 0.001 1 111 11 11 LYS HA H 4.276 0.000 1 112 11 11 LYS HB2 H 1.616 0.002 2 113 11 11 LYS HB3 H 1.690 0.003 2 114 11 11 LYS HG2 H 1.243 0.009 2 115 11 11 LYS HG3 H 1.304 0.000 2 116 11 11 LYS HD2 H 1.626 0.000 2 117 11 11 LYS HD3 H 1.626 0.000 2 118 11 11 LYS HE2 H 2.946 0.000 2 119 11 11 LYS HE3 H 2.946 0.000 2 120 11 11 LYS CA C 56.160 0.000 1 121 11 11 LYS CB C 33.360 0.000 1 122 11 11 LYS N N 123.510 0.000 1 123 12 12 PHE H H 8.226 0.001 1 124 12 12 PHE HA H 4.902 0.002 1 125 12 12 PHE HB2 H 2.893 0.004 2 126 12 12 PHE HB3 H 3.141 0.004 2 127 12 12 PHE HD1 H 7.294 0.004 3 128 12 12 PHE HD2 H 7.294 0.004 3 129 12 12 PHE HE1 H 7.352 0.001 3 130 12 12 PHE HE2 H 7.352 0.001 3 131 12 12 PHE CA C 55.540 0.000 1 132 12 12 PHE CB C 39.400 0.000 1 133 12 12 PHE N N 122.070 0.000 1 134 13 13 HYP CA C 61.960 0.000 1 135 13 13 HYP CB C 39.870 0.000 1 136 13 13 HYP CG C 72.660 0.000 1 137 13 13 HYP HA H 4.573 0.000 1 138 13 13 HYP HB2 H 2.014 0.003 2 139 13 13 HYP HB3 H 2.296 0.000 2 140 13 13 HYP HD2 H 3.700 0.002 2 141 13 13 HYP HD3 H 3.820 0.003 2 142 13 13 HYP HG H 4.571 0.000 1 143 14 14 ILE H H 8.399 0.000 1 144 14 14 ILE HA H 4.470 0.003 1 145 14 14 ILE HB H 1.880 0.006 1 146 14 14 ILE HG12 H 1.229 0.004 2 147 14 14 ILE HG13 H 1.575 0.003 2 148 14 14 ILE HG2 H 0.993 0.001 1 149 14 14 ILE HD1 H 0.911 0.000 1 150 14 14 ILE CA C 58.940 0.000 1 151 14 14 ILE CB C 39.050 0.000 1 152 14 14 ILE CG2 C 17.300 0.000 1 153 14 14 ILE CD1 C 13.100 0.000 1 154 14 14 ILE N N 123.240 0.000 1 155 15 15 HYP CA C 61.960 0.000 1 156 15 15 HYP CB C 39.920 0.000 1 157 15 15 HYP CG C 72.660 0.000 1 158 15 15 HYP HA H 4.583 0.000 1 159 15 15 HYP HB2 H 2.040 0.003 2 160 15 15 HYP HB3 H 2.341 0.000 2 161 15 15 HYP HD2 H 3.823 0.001 2 162 15 15 HYP HD3 H 3.936 0.003 2 163 15 15 HYP HG H 4.585 0.000 1 164 16 16 SER H H 8.583 0.000 1 165 16 16 SER HA H 4.729 0.000 1 166 16 16 SER HB2 H 3.843 0.000 2 167 16 16 SER HB3 H 3.843 0.000 2 168 16 16 SER CA C 56.600 0.000 1 169 16 16 SER CB C 63.340 0.000 1 170 16 16 SER N N 118.680 0.000 1 171 17 17 HYP CA C 61.920 0.000 1 172 17 17 HYP CB C 39.920 0.000 1 173 17 17 HYP CG C 72.660 0.000 1 174 17 17 HYP HA H 4.570 0.000 1 175 17 17 HYP HB2 H 2.023 0.002 2 176 17 17 HYP HB3 H 2.316 0.003 2 177 17 17 HYP HD2 H 3.831 0.003 2 178 17 17 HYP HD3 H 3.831 0.003 2 179 17 17 HYP HG H 4.570 0.000 1 180 18 18 ASN H H 8.762 0.001 1 181 18 18 ASN HA H 4.962 0.002 1 182 18 18 ASN HB2 H 2.762 0.003 2 183 18 18 ASN HB3 H 2.896 0.004 2 184 18 18 ASN HD21 H 6.976 0.003 2 185 18 18 ASN HD22 H 7.700 0.000 2 186 18 18 ASN CA C 51.350 0.000 1 187 18 18 ASN CB C 39.080 0.000 1 188 18 18 ASN N N 121.030 0.000 1 189 18 18 ASN ND2 N 113.270 0.000 1 190 19 19 HYP CA C 63.060 0.000 1 191 19 19 HYP CB C 40.070 0.000 1 192 19 19 HYP HA H 4.515 0.001 1 193 19 19 HYP HB2 H 2.095 0.003 2 194 19 19 HYP HB3 H 2.396 0.001 2 195 19 19 HYP HD2 H 3.911 0.002 2 196 19 19 HYP HD3 H 3.911 0.002 2 197 19 19 HYP HG H 4.612 0.000 1 198 20 20 ARG H H 8.356 0.001 1 199 20 20 ARG HA H 4.111 0.004 1 200 20 20 ARG HB2 H 1.725 0.000 2 201 20 20 ARG HB3 H 1.819 0.002 2 202 20 20 ARG HG2 H 1.617 0.000 2 203 20 20 ARG HG3 H 1.617 0.000 2 204 20 20 ARG CA C 55.890 0.000 1 205 20 20 ARG CB C 30.420 0.000 1 206 20 20 ARG N N 118.840 0.000 1 207 21 21 ASP H H 8.047 0.001 1 208 21 21 ASP HA H 4.497 0.000 1 209 21 21 ASP HB2 H 2.675 0.003 2 210 21 21 ASP HB3 H 2.675 0.003 2 211 21 21 ASP CA C 54.300 0.000 1 212 21 21 ASP CB C 41.330 0.000 1 213 21 21 ASP N N 119.900 0.000 1 214 22 22 LYS H H 7.992 0.000 1 215 22 22 LYS HA H 4.103 0.003 1 216 22 22 LYS HB2 H 1.700 0.001 2 217 22 22 LYS HB3 H 1.700 0.001 2 218 22 22 LYS HG2 H 1.238 0.002 2 219 22 22 LYS HG3 H 1.238 0.002 2 220 22 22 LYS HD2 H 1.575 0.000 2 221 22 22 LYS HD3 H 1.575 0.000 2 222 22 22 LYS HE2 H 2.864 0.000 2 223 22 22 LYS HE3 H 2.864 0.000 2 224 22 22 LYS CA C 56.350 0.000 1 225 22 22 LYS CB C 32.720 0.000 1 226 22 22 LYS N N 120.130 0.000 1 227 23 23 TRP H H 7.995 0.002 1 228 23 23 TRP HA H 4.554 0.002 1 229 23 23 TRP HB2 H 3.260 0.003 2 230 23 23 TRP HB3 H 3.334 0.002 2 231 23 23 TRP HD1 H 7.240 0.002 1 232 23 23 TRP HE1 H 10.149 0.003 1 233 23 23 TRP HE3 H 7.554 0.001 1 234 23 23 TRP HZ3 H 7.113 0.000 1 235 23 23 TRP CA C 57.760 0.000 1 236 23 23 TRP CB C 29.630 0.000 1 237 23 23 TRP N N 120.070 0.000 1 238 23 23 TRP NE1 N 129.405 0.000 1 239 24 24 CYS H H 8.268 0.000 1 240 24 24 CYS HA H 4.460 0.004 1 241 24 24 CYS HB2 H 3.039 0.004 2 242 24 24 CYS HB3 H 3.039 0.004 2 243 24 24 CYS CA C 57.300 0.000 1 244 24 24 CYS CB C 40.740 0.000 1 245 24 24 CYS N N 118.950 0.000 1 246 25 25 ARG H H 8.165 0.001 1 247 25 25 ARG HA H 4.164 0.002 1 248 25 25 ARG HB2 H 1.701 0.002 2 249 25 25 ARG HB3 H 1.799 0.002 2 250 25 25 ARG HG2 H 1.551 0.002 2 251 25 25 ARG HG3 H 1.551 0.002 2 252 25 25 ARG HD2 H 3.101 0.000 2 253 25 25 ARG HD3 H 3.101 0.000 2 254 25 25 ARG CA C 56.310 0.000 1 255 25 25 ARG CB C 30.420 0.000 1 256 25 25 ARG CG C 29.250 0.000 1 257 25 25 ARG N N 121.070 0.000 1 258 26 26 LEU H H 7.833 0.001 1 259 26 26 LEU HA H 4.243 0.000 1 260 26 26 LEU HB2 H 1.522 0.002 2 261 26 26 LEU HB3 H 1.650 0.003 2 262 26 26 LEU HG H 1.584 0.002 1 263 26 26 LEU HD1 H 0.844 0.003 1 264 26 26 LEU HD2 H 0.877 0.003 1 265 26 26 LEU CA C 55.950 0.000 1 266 26 26 LEU CB C 42.520 0.000 1 267 26 26 LEU N N 119.870 0.000 1 268 27 27 ASN H H 8.078 0.002 1 269 27 27 ASN HA H 4.481 0.000 1 270 27 27 ASN HB2 H 2.447 0.000 2 271 27 27 ASN HB3 H 2.652 0.000 2 272 27 27 ASN HD21 H 6.720 0.004 2 273 27 27 ASN HD22 H 7.248 0.000 2 274 27 27 ASN CA C 53.950 0.000 1 275 27 27 ASN CB C 38.480 0.000 1 276 27 27 ASN N N 117.025 0.000 1 277 27 27 ASN ND2 N 112.700 0.000 1 278 28 28 LEU H H 7.976 0.001 1 279 28 28 LEU HA H 4.362 0.002 1 280 28 28 LEU HB2 H 1.470 0.003 2 281 28 28 LEU HB3 H 1.574 0.000 2 282 28 28 LEU HG H 1.471 0.000 1 283 28 28 LEU HD1 H 0.725 0.004 2 284 28 28 LEU HD2 H 0.725 0.004 2 285 28 28 LEU CA C 55.130 0.000 1 286 28 28 LEU CB C 42.620 0.000 1 287 28 28 LEU N N 120.260 0.000 1 288 29 29 GLY H H 8.050 0.001 1 289 29 29 GLY HA2 H 3.976 0.000 2 290 29 29 GLY HA3 H 4.245 0.000 2 291 29 29 GLY CA C 44.943 0.000 1 292 29 29 GLY N N 108.780 0.000 1 293 30 30 PRO HA H 4.369 0.001 1 294 30 30 PRO HB2 H 2.214 0.001 2 295 30 30 PRO HB3 H 1.813 0.002 2 296 30 30 PRO HG2 H 1.962 0.003 2 297 30 30 PRO HG3 H 1.962 0.003 2 298 30 30 PRO HD2 H 3.586 0.003 2 299 30 30 PRO HD3 H 3.685 0.000 2 300 30 30 PRO CA C 64.070 0.000 1 301 30 30 PRO CB C 32.140 0.000 1 302 31 31 ALA H H 8.308 0.002 1 303 31 31 ALA HA H 4.174 0.002 1 304 31 31 ALA HB H 1.248 0.001 1 305 31 31 ALA CA C 52.800 0.000 1 306 31 31 ALA CB C 18.700 0.000 1 307 31 31 ALA N N 122.230 0.000 1 308 32 32 TRP H H 7.720 0.002 1 309 32 32 TRP HA H 4.562 0.000 1 310 32 32 TRP HB2 H 3.213 0.003 2 311 32 32 TRP HB3 H 3.337 0.004 2 312 32 32 TRP HD1 H 7.224 0.001 1 313 32 32 TRP HE1 H 10.115 0.002 1 314 32 32 TRP HE3 H 7.574 0.002 1 315 32 32 TRP HZ2 H 7.470 0.000 1 316 32 32 TRP HZ3 H 7.116 0.002 1 317 32 32 TRP CA C 57.270 0.000 1 318 32 32 TRP CB C 29.710 0.000 1 319 32 32 TRP N N 119.100 0.000 1 320 32 32 TRP NE1 N 129.567 0.000 1 321 33 33 GLY H H 8.105 0.004 1 322 33 33 GLY HA2 H 3.753 0.000 2 323 33 33 GLY HA3 H 3.840 0.000 2 324 33 33 GLY CA C 45.809 0.000 1 325 33 33 GLY N N 110.630 0.000 1 326 34 34 GLY H H 7.382 0.000 1 327 34 34 GLY HA2 H 3.740 0.000 2 328 34 34 GLY HA3 H 3.740 0.000 2 329 34 34 GLY CA C 45.137 0.000 1 330 34 34 GLY N N 107.760 0.000 1 331 35 35 ARG H H 7.964 0.000 1 332 35 35 ARG HA H 4.470 0.005 1 333 35 35 ARG HB2 H 1.763 0.000 2 334 35 35 ARG HB3 H 1.899 0.000 2 335 35 35 ARG HG2 H 1.588 0.000 2 336 35 35 ARG HG3 H 1.588 0.000 2 337 35 35 ARG HD2 H 3.125 0.000 2 338 35 35 ARG HD3 H 3.125 0.000 2 339 35 35 ARG CA C 55.930 0.000 1 340 35 35 ARG CB C 31.500 0.000 1 341 35 35 ARG N N 119.120 0.000 1 342 36 36 CYS H H 8.212 0.000 1 343 36 36 CYS HA H 4.564 0.000 1 344 36 36 CYS HB2 H 3.254 0.004 2 345 36 36 CYS HB3 H 3.040 0.000 2 346 36 36 CYS CA C 58.710 0.000 1 347 36 36 CYS CB C 43.090 0.000 1 348 36 36 CYS N N 125.123 0.000 1 stop_ save_