data_19859 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the mature form, GK cecropin-like peptide from Ae. aegypti mosquito ; _BMRB_accession_number 19859 _BMRB_flat_file_name bmr19859.str _Entry_type original _Submission_date 2014-03-16 _Accession_date 2014-03-16 _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 Padilla Andre . . 2 Misse Dorothee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 53 "15N chemical shifts" 27 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ _Original_release_date 2015-01-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Aedesin: structure and antimicrobial activity against multidrug resistant bacterial strains' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25162372 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Godreuil Sylvain . . 2 Leban Nadia . . 3 Padilla Andre . . 4 Hamel Rodolphe . . 5 Luplertlop Natthanej . . 6 Chauffour Aurelie . . 7 Vittecoq Marion . . 8 Hoh Francois . . 9 Thomas Frederic . . 10 Sougakoff Wladimir . . 11 Lionne Corinne . . 12 Yssel Hans . . 13 Misse Dorothee . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e105441 _Page_last e105441 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GK cecropin-like peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GK cecropin-like peptide' $cecropin_GK 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_cecropin_GK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cecropin_GK _Molecular_mass 3686.604 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GGLKKLGKKLEGAGKRVFKA SEKALPVVVGIKAIGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 GLY 2 27 GLY 3 28 LEU 4 29 LYS 5 30 LYS 6 31 LEU 7 32 GLY 8 33 LYS 9 34 LYS 10 35 LEU 11 36 GLU 12 37 GLY 13 38 ALA 14 39 GLY 15 40 LYS 16 41 ARG 17 42 VAL 18 43 PHE 19 44 LYS 20 45 ALA 21 46 SER 22 47 GLU 23 48 LYS 24 49 ALA 25 50 LEU 26 51 PRO 27 52 VAL 28 53 VAL 29 54 VAL 30 55 GLY 31 56 ILE 32 57 LYS 33 58 ALA 34 59 ILE 35 60 GLY 36 61 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2MMM "Solution Structure Of The Mature Form, Gk Cecropin-like Peptide From Ae. Aegypti Mosquito" 100.00 36 100.00 100.00 3.25e-12 GB EAT48342 "AAEL000598-PA [Aedes aegypti]" 100.00 59 100.00 100.00 1.34e-12 REF XP_001649181 "AAEL000598-PA [Aedes aegypti]" 100.00 59 100.00 100.00 1.34e-12 stop_ 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 $cecropin_GK 'yellow fever mosquito' 7159 Eukaryota Metazoa Aedes aegypti 'cecropin AAEL000598 gene' 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 $cecropin_GK '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 $cecropin_GK 0.784 mM 'natural abundance' 'Na phosphate' 5.00 mM 'natural abundance' 'K phosphate' 0.88 mM 'natural abundance' NaCl 68.50 mM 'natural abundance' KCl 1.35 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cecropin_GK 0.784 mM 'natural abundance' 'Na phosphate' 5.00 mM 'natural abundance' 'K phosphate' 0.88 mM 'natural abundance' NaCl 68.50 mM 'natural abundance' KCl 1.35 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 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 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _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' 0.090 . M pH 7.4 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.090 . M pH 7.4 . pH pressure 1 . atm temperature 302 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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-1H NOESY' '2D 1H-1H TOCSY' '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 'GK cecropin-like peptide' _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 26 1 GLY HA3 H 3.981 0.02 2 2 27 2 GLY H H 8.669 0.02 1 3 27 2 GLY HA2 H 4.073 0.02 2 4 27 2 GLY HA3 H 4.151 0.02 2 5 27 2 GLY CA C 45.638 0.3 1 6 27 2 GLY N N 108.725 0.3 1 7 28 3 LEU H H 8.268 0.02 1 8 28 3 LEU HA H 4.337 0.02 1 9 28 3 LEU HB2 H 1.786 0.02 2 10 28 3 LEU HB3 H 1.719 0.02 2 11 28 3 LEU HG H 1.712 0.02 1 12 28 3 LEU HD1 H 0.993 0.02 2 13 28 3 LEU HD2 H 0.939 0.02 2 14 28 3 LEU CA C 56.827 0.3 1 15 28 3 LEU CB C 42.011 0.3 1 16 28 3 LEU N N 121.694 0.3 1 17 29 4 LYS H H 8.221 0.02 1 18 29 4 LYS HA H 4.159 0.02 1 19 29 4 LYS HB2 H 1.931 0.02 2 20 29 4 LYS HB3 H 2.007 0.02 2 21 29 4 LYS HG2 H 1.501 0.02 2 22 29 4 LYS HG3 H 1.629 0.02 2 23 29 4 LYS HD2 H 1.805 0.02 2 24 29 4 LYS HE2 H 3.016 0.02 2 25 29 4 LYS CA C 59.038 0.3 1 26 29 4 LYS N N 119.920 0.3 1 27 30 5 LYS H H 7.987 0.02 1 28 30 5 LYS HA H 4.138 0.02 1 29 30 5 LYS HB2 H 1.960 0.02 2 30 30 5 LYS HB3 H 1.909 0.02 2 31 30 5 LYS HG2 H 1.487 0.02 2 32 30 5 LYS HG3 H 1.629 0.02 2 33 30 5 LYS HD2 H 1.788 0.02 2 34 30 5 LYS HE2 H 3.061 0.02 2 35 30 5 LYS CA C 58.883 0.3 1 36 30 5 LYS N N 119.059 0.3 1 37 31 6 LEU H H 7.929 0.02 1 38 31 6 LEU HA H 4.212 0.02 1 39 31 6 LEU HB2 H 1.900 0.02 2 40 31 6 LEU HB3 H 1.870 0.02 2 41 31 6 LEU HG H 1.684 0.02 1 42 31 6 LEU HD1 H 0.991 0.02 2 43 31 6 LEU HD2 H 0.940 0.02 2 44 31 6 LEU CB C 41.829 0.3 1 45 31 6 LEU N N 120.964 0.3 1 46 32 7 GLY H H 8.431 0.02 1 47 32 7 GLY HA2 H 3.818 0.02 2 48 32 7 GLY HA3 H 3.953 0.02 2 49 32 7 GLY CA C 46.955 0.3 1 50 32 7 GLY N N 105.550 0.3 1 51 33 8 LYS H H 7.974 0.02 1 52 33 8 LYS HA H 4.258 0.02 1 53 33 8 LYS HB2 H 2.043 0.02 2 54 33 8 LYS HB3 H 2.008 0.02 2 55 33 8 LYS HG2 H 1.616 0.02 2 56 33 8 LYS HE2 H 3.019 0.02 2 57 33 8 LYS CA C 58.088 0.3 1 58 33 8 LYS N N 120.220 0.3 1 59 34 9 LYS H H 8.123 0.02 1 60 34 9 LYS HA H 4.213 0.02 1 61 34 9 LYS HB2 H 2.060 0.02 2 62 34 9 LYS HB3 H 2.118 0.02 2 63 34 9 LYS HG2 H 1.757 0.02 2 64 34 9 LYS HG3 H 1.667 0.02 2 65 34 9 LYS HD2 H 1.527 0.02 2 66 34 9 LYS HE2 H 3.018 0.02 2 67 34 9 LYS N N 121.616 0.3 1 68 35 10 LEU H H 8.464 0.02 1 69 35 10 LEU HA H 4.231 0.02 1 70 35 10 LEU HB2 H 1.951 0.02 2 71 35 10 LEU HB3 H 1.850 0.02 2 72 35 10 LEU HG H 1.591 0.02 1 73 35 10 LEU HD1 H 0.920 0.02 2 74 35 10 LEU HD2 H 0.887 0.02 2 75 35 10 LEU CB C 41.648 0.3 1 76 35 10 LEU N N 120.254 0.3 1 77 36 11 GLU H H 8.362 0.02 1 78 36 11 GLU HA H 4.128 0.02 1 79 36 11 GLU HB2 H 2.255 0.02 2 80 36 11 GLU HB3 H 2.200 0.02 2 81 36 11 GLU HG2 H 2.503 0.02 2 82 36 11 GLU HG3 H 2.264 0.02 2 83 36 11 GLU CA C 59.080 0.3 1 84 36 11 GLU CB C 29.912 0.3 1 85 37 12 GLY H H 8.223 0.02 1 86 37 12 GLY HA2 H 4.002 0.02 2 87 37 12 GLY HA3 H 3.977 0.02 2 88 37 12 GLY CA C 46.598 0.3 1 89 37 12 GLY N N 106.614 0.3 1 90 38 13 ALA H H 8.178 0.02 1 91 38 13 ALA HA H 4.234 0.02 1 92 38 13 ALA HB H 1.565 0.02 1 93 38 13 ALA CA C 54.759 0.3 1 94 38 13 ALA CB C 17.768 0.3 1 95 39 14 GLY H H 8.451 0.02 1 96 39 14 GLY HA2 H 3.951 0.02 2 97 39 14 GLY HA3 H 3.867 0.02 2 98 39 14 GLY CA C 46.654 0.3 1 99 39 14 GLY N N 105.380 0.3 1 100 40 15 LYS H H 8.057 0.02 1 101 40 15 LYS HA H 4.227 0.02 1 102 40 15 LYS HB2 H 2.004 0.02 2 103 40 15 LYS HG2 H 1.525 0.02 2 104 40 15 LYS HG3 H 1.567 0.02 2 105 40 15 LYS HD2 H 1.749 0.02 2 106 40 15 LYS HD3 H 1.777 0.02 2 107 40 15 LYS HE2 H 3.010 0.02 2 108 40 15 LYS N N 120.181 0.3 1 109 41 16 ARG H H 7.890 0.02 1 110 41 16 ARG HA H 4.168 0.02 1 111 41 16 ARG HB2 H 2.069 0.02 2 112 41 16 ARG HB3 H 2.006 0.02 2 113 41 16 ARG HG2 H 1.911 0.02 2 114 41 16 ARG HG3 H 1.701 0.02 2 115 41 16 ARG HD2 H 3.282 0.02 2 116 41 16 ARG HD3 H 3.238 0.02 2 117 41 16 ARG HE H 7.278 0.02 1 118 41 16 ARG CA C 59.171 0.3 1 119 41 16 ARG CB C 29.998 0.3 1 120 41 16 ARG N N 118.876 0.3 1 121 42 17 VAL H H 8.117 0.02 1 122 42 17 VAL HA H 3.793 0.02 1 123 42 17 VAL HB H 2.178 0.02 1 124 42 17 VAL HG1 H 1.062 0.02 2 125 42 17 VAL HG2 H 0.909 0.02 2 126 42 17 VAL CA C 65.612 0.3 1 127 42 17 VAL CB C 31.999 0.3 1 128 43 18 PHE H H 8.361 0.02 1 129 43 18 PHE HA H 4.352 0.02 1 130 43 18 PHE HB2 H 3.295 0.02 2 131 43 18 PHE HB3 H 3.238 0.02 2 132 43 18 PHE HD1 H 7.268 0.02 1 133 43 18 PHE HD2 H 7.268 0.02 1 134 43 18 PHE HE1 H 7.332 0.02 1 135 43 18 PHE HE2 H 7.332 0.02 1 136 43 18 PHE CA C 60.722 0.3 1 137 43 18 PHE CB C 38.916 0.3 1 138 44 19 LYS H H 8.369 0.02 1 139 44 19 LYS HA H 4.192 0.02 1 140 44 19 LYS HB2 H 2.003 0.02 2 141 44 19 LYS HG2 H 1.816 0.02 2 142 44 19 LYS HG3 H 1.656 0.02 2 143 44 19 LYS HD2 H 1.620 0.02 2 144 44 19 LYS HE2 H 3.039 0.02 2 145 44 19 LYS CA C 58.092 0.3 1 146 44 19 LYS N N 119.689 0.3 1 147 45 20 ALA H H 8.306 0.02 1 148 45 20 ALA HA H 4.214 0.02 1 149 45 20 ALA HB H 1.562 0.02 1 150 45 20 ALA CA C 54.508 0.3 1 151 45 20 ALA CB C 18.043 0.3 1 152 45 20 ALA N N 121.950 0.3 1 153 46 21 SER H H 8.118 0.02 1 154 46 21 SER HA H 4.308 0.02 1 155 46 21 SER HB2 H 4.066 0.02 2 156 46 21 SER HB3 H 3.947 0.02 2 157 46 21 SER CA C 60.546 0.3 1 158 46 21 SER CB C 63.181 0.3 1 159 47 22 GLU H H 8.028 0.02 1 160 47 22 GLU HA H 4.066 0.02 1 161 47 22 GLU HB2 H 2.115 0.02 2 162 47 22 GLU HG2 H 2.379 0.02 2 163 47 22 GLU HG3 H 2.266 0.02 2 164 47 22 GLU CA C 58.571 0.3 1 165 47 22 GLU CB C 29.675 0.3 1 166 47 22 GLU N N 121.720 0.3 1 167 48 23 LYS H H 7.791 0.02 1 168 48 23 LYS HA H 4.263 0.02 1 169 48 23 LYS HB2 H 1.929 0.02 2 170 48 23 LYS HE2 H 3.033 0.02 2 171 48 23 LYS CA C 57.335 0.3 1 172 48 23 LYS CB C 32.549 0.3 1 173 48 23 LYS N N 117.349 0.3 1 174 49 24 ALA H H 7.807 0.02 1 175 49 24 ALA HA H 4.405 0.02 1 176 49 24 ALA HB H 1.490 0.02 1 177 49 24 ALA CA C 52.635 0.3 1 178 49 24 ALA CB C 18.796 0.3 1 179 49 24 ALA N N 120.142 0.3 1 180 50 25 LEU H H 7.830 0.02 1 181 50 25 LEU HA H 4.343 0.02 1 182 50 25 LEU HB2 H 1.823 0.02 2 183 50 25 LEU HB3 H 1.740 0.02 2 184 50 25 LEU HD1 H 0.978 0.02 2 185 50 25 LEU HD2 H 0.941 0.02 2 186 50 25 LEU CA C 58.666 0.3 1 187 50 25 LEU CB C 40.193 0.3 1 188 50 25 LEU N N 119.907 0.3 1 189 51 26 PRO HA H 4.301 0.02 1 190 51 26 PRO HB2 H 2.353 0.02 2 191 51 26 PRO HB3 H 1.842 0.02 2 192 51 26 PRO HG2 H 2.140 0.02 2 193 51 26 PRO HG3 H 2.010 0.02 2 194 51 26 PRO HD2 H 3.766 0.02 2 195 51 26 PRO HD3 H 3.695 0.02 2 196 51 26 PRO CA C 65.614 0.3 1 197 51 26 PRO CB C 31.216 0.3 1 198 52 27 VAL H H 7.422 0.02 1 199 52 27 VAL HA H 3.828 0.02 1 200 52 27 VAL HB H 2.353 0.02 1 201 52 27 VAL HG1 H 1.066 0.02 2 202 52 27 VAL HG2 H 1.006 0.02 2 203 52 27 VAL CA C 65.316 0.3 1 204 52 27 VAL CB C 32.030 0.3 1 205 52 27 VAL N N 117.297 0.3 1 206 53 28 VAL H H 7.798 0.02 1 207 53 28 VAL HA H 3.714 0.02 1 208 53 28 VAL HB H 2.240 0.02 1 209 53 28 VAL HG1 H 1.060 0.02 2 210 53 28 VAL HG2 H 0.980 0.02 2 211 53 28 VAL CA C 66.044 0.3 1 212 53 28 VAL CB C 32.077 0.3 1 213 53 28 VAL N N 119.267 0.3 1 214 54 29 VAL H H 8.360 0.02 1 215 54 29 VAL HA H 3.714 0.02 1 216 54 29 VAL HB H 2.100 0.02 1 217 54 29 VAL HG1 H 1.049 0.02 2 218 54 29 VAL HG2 H 0.967 0.02 2 219 54 29 VAL CA C 66.044 0.3 1 220 54 29 VAL CB C 31.952 0.3 1 221 55 30 GLY H H 7.761 0.02 1 222 55 30 GLY HA2 H 3.875 0.02 2 223 55 30 GLY HA3 H 3.932 0.02 2 224 55 30 GLY CA C 46.577 0.3 1 225 55 30 GLY N N 106.780 0.3 1 226 56 31 ILE H H 8.180 0.02 1 227 56 31 ILE HA H 3.943 0.02 1 228 56 31 ILE HB H 2.026 0.02 1 229 56 31 ILE HG12 H 1.786 0.02 2 230 56 31 ILE HG13 H 1.211 0.02 2 231 56 31 ILE HG2 H 0.960 0.02 1 232 56 31 ILE HD1 H 0.880 0.02 1 233 56 31 ILE CB C 38.235 0.3 1 234 57 32 LYS H H 8.213 0.02 1 235 57 32 LYS HA H 4.200 0.02 1 236 57 32 LYS HB2 H 1.999 0.02 2 237 57 32 LYS HB3 H 1.929 0.02 2 238 57 32 LYS HG2 H 1.637 0.02 2 239 57 32 LYS HG3 H 1.577 0.02 2 240 57 32 LYS HD2 H 1.726 0.02 2 241 57 32 LYS HE2 H 3.031 0.02 2 242 57 32 LYS HE3 H 2.972 0.02 2 243 57 32 LYS CA C 57.864 0.3 1 244 57 32 LYS CB C 32.033 0.3 1 245 57 32 LYS N N 120.181 0.3 1 246 58 33 ALA H H 8.259 0.02 1 247 58 33 ALA HA H 4.262 0.02 1 248 58 33 ALA HB H 1.539 0.02 1 249 58 33 ALA CA C 53.751 0.3 1 250 58 33 ALA CB C 18.539 0.3 1 251 58 33 ALA N N 121.446 0.3 1 252 59 34 ILE H H 7.711 0.02 1 253 59 34 ILE HA H 4.144 0.02 1 254 59 34 ILE HB H 2.073 0.02 1 255 59 34 ILE HG12 H 1.347 0.02 2 256 59 34 ILE HG13 H 1.699 0.02 2 257 59 34 ILE HG2 H 1.002 0.02 1 258 59 34 ILE HD1 H 0.940 0.02 1 259 59 34 ILE CA C 62.549 0.3 1 260 59 34 ILE CB C 38.403 0.3 1 261 59 34 ILE N N 116.123 0.3 1 262 60 35 GLY H H 8.169 0.02 1 263 60 35 GLY HA2 H 3.959 0.02 2 264 60 35 GLY HA3 H 4.055 0.02 2 265 60 35 GLY CA C 45.577 0.3 1 266 60 35 GLY N N 110.484 0.3 1 267 61 36 LYS H H 7.637 0.02 1 268 61 36 LYS HA H 4.288 0.02 1 269 61 36 LYS HB2 H 1.951 0.02 2 270 61 36 LYS HB3 H 1.815 0.02 2 271 61 36 LYS HG2 H 1.727 0.02 2 272 61 36 LYS HG3 H 1.453 0.02 2 273 61 36 LYS HE2 H 3.055 0.02 2 274 61 36 LYS CA C 57.055 0.3 1 275 61 36 LYS CB C 33.647 0.3 1 276 61 36 LYS N N 125.126 0.3 1 stop_ save_