data_25877 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of cecropin P1 with LPS ; _BMRB_accession_number 25877 _BMRB_flat_file_name bmr25877.str _Entry_type original _Submission_date 2015-11-04 _Accession_date 2015-11-04 _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 Baek Mihwa . . 2 Kamiya Masakatsu . . 3 Kushibiki Takahiro . . 4 Nakazumi Taichi . . 5 Tomisawa Satoshi . . 6 Abe Chiharu . . 7 Kumaki Yasuhiro . . 8 Kushibiki Takahiro . . 9 Kikukawa Takashi . . 10 Demura Makoto . . 11 Kawano Keiichi . . 12 Aizawa Tomoyasu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 183 "13C chemical shifts" 100 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-15 original BMRB . stop_ _Original_release_date 2016-06-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lipopolysaccharide-bound structure of the antimicrobial peptide cecropin P1 determined by nuclear magnetic resonance spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26939541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baek Mihwa . . 2 Kamiya Masakatsu . . 3 Kushibiki Takahiro . . 4 Nakazumi Taichi . . 5 Tomisawa Satoshi . . 6 Abe Chiharu . . 7 Kumaki Yasuhiro . . 8 Kushibiki Takahiro . . 9 Kikukawa Takashi . . 10 Demura Makoto . . 11 Kawano Keiichi . . 12 Aizawa Tomoyasu . . stop_ _Journal_abbreviation 'J. Pep. Sci.' _Journal_volume 22 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 214 _Page_last 221 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cecropin P1 with LPS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cp1 $cp1 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_cp1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cp1 _Molecular_mass 3345.946 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; SWLSKTAKKLENSAKKRISE GIAIAIQGGPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 TRP 3 3 LEU 4 4 SER 5 5 LYS 6 6 THR 7 7 ALA 8 8 LYS 9 9 LYS 10 10 LEU 11 11 GLU 12 12 ASN 13 13 SER 14 14 ALA 15 15 LYS 16 16 LYS 17 17 ARG 18 18 ILE 19 19 SER 20 20 GLU 21 21 GLY 22 22 ILE 23 23 ALA 24 24 ILE 25 25 ALA 26 26 ILE 27 27 GLN 28 28 GLY 29 29 GLY 30 30 PRO 31 31 ARG 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 $cp1 pig 9823 Eukaryota Metazoa Sus scrofa 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 $cp1 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_natural_CP1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cp1 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C15N-CP1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cp1 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15N-CP1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cp1 1 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % '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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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 $15N-CP1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C15N-CP1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $natural_CP1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $natural_CP1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N-CP1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C15N-CP1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N-CP1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N-CP1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N-CP1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N-CP1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N-CP1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C15N-CP1 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 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 0.00 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D CBCA(CO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $15N-CP1 $13C15N-CP1 $natural_CP1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cp1 _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 2 2 TRP HA H 4.708 0.000 1 2 2 2 TRP HB2 H 3.288 0.000 1 3 2 2 TRP HB3 H 3.288 0.000 1 4 2 2 TRP HD1 H 7.140 0.000 1 5 2 2 TRP HE1 H 10.120 0.000 1 6 2 2 TRP HE3 H 7.320 0.000 1 7 2 2 TRP HZ2 H 7.280 0.000 1 8 2 2 TRP HZ3 H 6.860 0.000 1 9 2 2 TRP HH2 H 6.970 0.000 1 10 2 2 TRP CA C 57.773 0.000 1 11 2 2 TRP CB C 29.428 0.000 1 12 2 2 TRP NE1 N 129.548 0.000 1 13 3 3 LEU H H 8.017 0.000 1 14 3 3 LEU HA H 4.217 0.000 1 15 3 3 LEU HB2 H 1.454 0.000 1 16 3 3 LEU HB3 H 1.454 0.000 1 17 3 3 LEU HG H 1.373 0.000 1 18 3 3 LEU HD1 H 0.837 0.000 1 19 3 3 LEU HD2 H 0.769 0.000 1 20 3 3 LEU CA C 55.161 0.000 1 21 3 3 LEU CB C 42.595 0.000 1 22 3 3 LEU CG C 26.705 0.000 1 23 3 3 LEU CD1 C 24.720 0.000 1 24 3 3 LEU CD2 C 23.598 0.000 1 25 3 3 LEU N N 124.271 0.000 1 26 4 4 SER H H 8.069 0.000 1 27 4 4 SER HA H 4.384 0.000 1 28 4 4 SER HB2 H 3.795 0.000 1 29 4 4 SER HB3 H 3.795 0.000 1 30 4 4 SER CA C 58.722 0.000 1 31 4 4 SER CB C 63.644 0.000 1 32 4 4 SER N N 116.777 0.000 1 33 5 5 LYS H H 8.384 0.000 1 34 5 5 LYS HA H 4.265 0.000 1 35 5 5 LYS HB2 H 1.747 0.000 1 36 5 5 LYS HB3 H 1.786 0.000 1 37 5 5 LYS HG2 H 1.400 0.000 1 38 5 5 LYS HG3 H 1.451 0.000 1 39 5 5 LYS HD2 H 1.666 0.000 1 40 5 5 LYS HD3 H 1.666 0.000 1 41 5 5 LYS HE2 H 2.979 0.000 1 42 5 5 LYS HE3 H 2.979 0.000 1 43 5 5 LYS CA C 56.433 0.000 1 44 5 5 LYS CB C 32.944 0.042 2 45 5 5 LYS CG C 24.752 0.008 2 46 5 5 LYS CD C 29.053 0.000 1 47 5 5 LYS CE C 42.111 0.000 1 48 5 5 LYS N N 123.438 0.000 1 49 6 6 THR H H 8.012 0.000 1 50 6 6 THR HA H 4.271 0.000 1 51 6 6 THR HB H 4.175 0.000 1 52 6 6 THR HG2 H 1.179 0.000 1 53 6 6 THR CA C 61.932 0.000 1 54 6 6 THR CB C 69.714 0.000 1 55 6 6 THR CG2 C 21.579 0.000 1 56 6 6 THR N N 114.457 0.000 1 57 7 7 ALA H H 8.190 0.000 1 58 7 7 ALA HA H 4.344 0.000 1 59 7 7 ALA HB H 1.382 0.000 1 60 7 7 ALA CA C 52.428 0.000 1 61 7 7 ALA CB C 19.240 0.000 1 62 7 7 ALA N N 126.921 0.000 1 63 8 8 LYS H H 8.248 0.000 1 64 8 8 LYS HA H 4.265 0.000 1 65 8 8 LYS HB2 H 1.747 0.000 1 66 8 8 LYS HB3 H 1.789 0.000 1 67 8 8 LYS HG2 H 1.400 0.000 1 68 8 8 LYS HG3 H 1.451 0.000 1 69 8 8 LYS HD2 H 1.666 0.000 1 70 8 8 LYS HD3 H 1.666 0.000 1 71 8 8 LYS HE2 H 2.978 0.000 1 72 8 8 LYS HE3 H 2.978 0.000 1 73 8 8 LYS CA C 56.433 0.000 1 74 8 8 LYS CB C 32.935 0.042 2 75 8 8 LYS CG C 24.756 0.012 2 76 8 8 LYS CD C 29.020 0.000 1 77 8 8 LYS CE C 42.103 0.000 1 78 8 8 LYS N N 121.357 0.000 1 79 9 9 LYS H H 8.306 0.000 1 80 9 9 LYS HA H 4.265 0.000 1 81 9 9 LYS HB2 H 1.749 0.000 1 82 9 9 LYS HB3 H 1.785 0.000 1 83 9 9 LYS HG2 H 1.399 0.000 1 84 9 9 LYS HG3 H 1.449 0.000 1 85 9 9 LYS HD2 H 1.666 0.000 1 86 9 9 LYS HD3 H 1.666 0.000 1 87 9 9 LYS HE2 H 2.978 0.000 1 88 9 9 LYS HE3 H 2.978 0.000 1 89 9 9 LYS CA C 56.433 0.000 1 90 9 9 LYS CB C 32.948 0.037 2 91 9 9 LYS CG C 24.748 0.021 2 92 9 9 LYS CD C 29.061 0.000 1 93 9 9 LYS CE C 42.103 0.000 1 94 9 9 LYS N N 123.451 0.000 1 95 10 10 LEU H H 8.333 0.000 1 96 10 10 LEU HA H 4.344 0.000 1 97 10 10 LEU HB2 H 1.563 0.000 1 98 10 10 LEU HB3 H 1.632 0.000 1 99 10 10 LEU HG H 1.471 0.000 1 100 10 10 LEU HD1 H 0.919 0.000 1 101 10 10 LEU HD2 H 0.866 0.000 1 102 10 10 LEU CA C 55.111 0.000 1 103 10 10 LEU CB C 42.224 0.021 2 104 10 10 LEU CG C 27.262 0.000 1 105 10 10 LEU CD1 C 24.829 0.000 1 106 10 10 LEU CD2 C 23.512 0.000 1 107 10 10 LEU N N 124.445 0.000 1 108 11 11 GLU H H 8.443 0.000 1 109 11 11 GLU HA H 4.286 0.000 1 110 11 11 GLU HB2 H 1.945 0.000 1 111 11 11 GLU HB3 H 2.067 0.000 1 112 11 11 GLU HG2 H 2.245 0.000 1 113 11 11 GLU HG3 H 2.245 0.000 1 114 11 11 GLU CA C 58.417 0.000 1 115 11 11 GLU CB C 30.397 0.007 2 116 11 11 GLU CG C 36.121 0.000 1 117 11 11 GLU N N 122.625 0.000 1 118 12 12 ASN H H 8.542 0.000 1 119 12 12 ASN HA H 4.770 0.000 1 120 12 12 ASN HB2 H 2.789 0.000 1 121 12 12 ASN HB3 H 2.834 0.000 1 122 12 12 ASN CA C 53.552 0.000 1 123 12 12 ASN CB C 38.839 0.015 2 124 12 12 ASN N N 120.430 0.000 1 125 13 13 SER H H 8.333 0.000 1 126 13 13 SER HA H 4.438 0.000 1 127 13 13 SER HB2 H 3.891 0.000 1 128 13 13 SER HB3 H 3.891 0.000 1 129 13 13 SER CA C 58.447 0.000 1 130 13 13 SER CB C 63.701 0.000 1 131 13 13 SER N N 116.797 0.000 1 132 14 14 ALA H H 8.258 0.000 1 133 14 14 ALA HA H 4.297 0.000 1 134 14 14 ALA HB H 1.401 0.000 1 135 14 14 ALA CA C 52.728 0.000 1 136 14 14 ALA CB C 18.923 0.000 1 137 14 14 ALA N N 125.821 0.000 1 138 15 15 LYS H H 8.123 0.000 1 139 15 15 LYS HA H 4.265 0.000 1 140 15 15 LYS HB2 H 1.746 0.000 1 141 15 15 LYS HB3 H 1.785 0.000 1 142 15 15 LYS HG2 H 1.399 0.000 1 143 15 15 LYS HG3 H 1.449 0.000 1 144 15 15 LYS HD2 H 1.667 0.000 1 145 15 15 LYS HD3 H 1.667 0.000 1 146 15 15 LYS HE2 H 2.978 0.000 1 147 15 15 LYS HE3 H 2.978 0.000 1 148 15 15 LYS CA C 56.433 0.000 1 149 15 15 LYS CB C 32.935 0.058 2 150 15 15 LYS CG C 24.736 0.017 2 151 15 15 LYS CD C 29.061 0.000 1 152 15 15 LYS CE C 42.136 0.000 1 153 15 15 LYS N N 120.251 0.000 1 154 16 16 LYS H H 8.215 0.000 1 155 16 16 LYS HA H 4.265 0.000 1 156 16 16 LYS HB2 H 1.745 0.000 1 157 16 16 LYS HB3 H 1.788 0.000 1 158 16 16 LYS HG2 H 1.400 0.000 1 159 16 16 LYS HG3 H 1.451 0.000 1 160 16 16 LYS HD2 H 1.666 0.000 1 161 16 16 LYS HD3 H 1.666 0.000 1 162 16 16 LYS HE2 H 2.979 0.000 1 163 16 16 LYS HE3 H 2.979 0.000 1 164 16 16 LYS CA C 56.433 0.000 1 165 16 16 LYS CB C 32.944 0.033 2 166 16 16 LYS CG C 24.736 0.017 2 167 16 16 LYS CD C 29.053 0.000 1 168 16 16 LYS CE C 42.111 0.000 1 169 16 16 LYS N N 122.812 0.000 1 170 17 17 ARG H H 8.393 0.000 1 171 17 17 ARG HA H 4.315 0.000 1 172 17 17 ARG HB2 H 1.763 0.000 1 173 17 17 ARG HB3 H 1.828 0.000 1 174 17 17 ARG HG2 H 1.616 0.000 1 175 17 17 ARG HG3 H 1.616 0.000 1 176 17 17 ARG HD2 H 3.194 0.000 1 177 17 17 ARG HD3 H 3.194 0.000 1 178 17 17 ARG CA C 56.807 0.000 1 179 17 17 ARG CB C 30.788 0.042 2 180 17 17 ARG CG C 27.032 0.000 1 181 17 17 ARG CD C 43.403 0.000 1 182 17 17 ARG N N 123.095 0.000 1 183 18 18 ILE H H 8.256 0.000 1 184 18 18 ILE HA H 4.169 0.000 1 185 18 18 ILE HB H 1.842 0.000 1 186 18 18 ILE HG12 H 1.183 0.000 1 187 18 18 ILE HG13 H 1.183 0.000 1 188 18 18 ILE HG2 H 0.902 0.000 1 189 18 18 ILE HD1 H 0.854 0.000 1 190 18 18 ILE CA C 61.379 0.000 1 191 18 18 ILE CB C 38.810 0.000 1 192 18 18 ILE CG1 C 27.242 0.000 2 193 18 18 ILE CG2 C 17.413 0.000 1 194 18 18 ILE CD1 C 12.856 0.000 1 195 18 18 ILE N N 122.717 0.000 1 196 19 19 SER H H 8.332 0.000 1 197 19 19 SER HA H 4.443 0.000 1 198 19 19 SER HB2 H 3.861 0.000 1 199 19 19 SER HB3 H 3.861 0.000 1 200 19 19 SER CA C 58.458 0.000 1 201 19 19 SER CB C 63.668 0.000 1 202 19 19 SER N N 119.218 0.000 1 203 20 20 GLU H H 8.419 0.000 1 204 20 20 GLU HA H 4.286 0.000 1 205 20 20 GLU HB2 H 1.925 0.000 1 206 20 20 GLU HB3 H 2.034 0.000 1 207 20 20 GLU HG2 H 2.275 0.000 1 208 20 20 GLU HG3 H 2.275 0.000 1 209 20 20 GLU CA C 58.417 0.000 1 210 20 20 GLU CB C 30.430 0.007 2 211 20 20 GLU CG C 36.295 0.000 1 212 20 20 GLU N N 123.197 0.000 1 213 21 21 GLY H H 8.369 0.000 1 214 21 21 GLY HA2 H 3.942 0.000 1 215 21 21 GLY HA3 H 3.942 0.000 1 216 21 21 GLY CA C 45.334 0.000 1 217 21 21 GLY N N 109.576 0.000 1 218 22 22 ILE H H 7.911 0.000 1 219 22 22 ILE HA H 4.159 0.000 1 220 22 22 ILE HB H 1.842 0.000 1 221 22 22 ILE HG12 H 1.183 0.000 1 222 22 22 ILE HG13 H 1.183 0.000 1 223 22 22 ILE HG2 H 0.902 0.000 1 224 22 22 ILE HD1 H 0.854 0.000 1 225 22 22 ILE CA C 61.113 0.000 1 226 22 22 ILE CB C 38.810 0.000 1 227 22 22 ILE CG1 C 27.242 0.000 2 228 22 22 ILE CG2 C 17.413 0.000 1 229 22 22 ILE CD1 C 12.856 0.000 1 230 22 22 ILE N N 120.245 0.000 1 231 23 23 ALA H H 8.357 0.000 1 232 23 23 ALA HA H 4.344 0.000 1 233 23 23 ALA HB H 1.354 0.000 1 234 23 23 ALA CA C 52.428 0.000 1 235 23 23 ALA CB C 19.106 0.000 1 236 23 23 ALA N N 128.416 0.000 1 237 24 24 ILE H H 8.073 0.000 1 238 24 24 ILE HA H 4.123 0.000 1 239 24 24 ILE HB H 1.842 0.000 1 240 24 24 ILE HG12 H 1.183 0.000 1 241 24 24 ILE HG13 H 1.183 0.000 1 242 24 24 ILE HG2 H 0.902 0.000 1 243 24 24 ILE HD1 H 0.854 0.000 1 244 24 24 ILE CA C 61.072 0.000 1 245 24 24 ILE CB C 38.810 0.000 1 246 24 24 ILE CG1 C 27.242 0.000 2 247 24 24 ILE CG2 C 17.413 0.000 1 248 24 24 ILE CD1 C 12.856 0.000 1 249 24 24 ILE N N 120.810 0.000 1 250 25 25 ALA H H 8.320 0.000 1 251 25 25 ALA HA H 4.344 0.000 1 252 25 25 ALA HB H 1.352 0.000 1 253 25 25 ALA CA C 52.428 0.000 1 254 25 25 ALA CB C 19.090 0.000 1 255 25 25 ALA N N 128.412 0.000 1 256 26 26 ILE H H 8.157 0.000 1 257 26 26 ILE HA H 4.123 0.000 1 258 26 26 ILE HB H 1.842 0.000 1 259 26 26 ILE HG12 H 1.183 0.000 1 260 26 26 ILE HG13 H 1.183 0.000 1 261 26 26 ILE HG2 H 0.902 0.000 1 262 26 26 ILE HD1 H 0.854 0.000 1 263 26 26 ILE CA C 61.072 0.000 1 264 26 26 ILE CB C 38.810 0.000 1 265 26 26 ILE CG1 C 27.242 0.000 2 266 26 26 ILE CG2 C 17.413 0.000 1 267 26 26 ILE CD1 C 12.856 0.000 1 268 26 26 ILE N N 120.896 0.000 1 269 27 27 GLN H H 8.497 0.000 1 270 27 27 GLN HA H 4.342 0.000 1 271 27 27 GLN HB2 H 2.016 0.000 1 272 27 27 GLN HB3 H 2.107 0.000 1 273 27 27 GLN HG2 H 2.381 0.000 1 274 27 27 GLN HG3 H 2.381 0.000 1 275 27 27 GLN CA C 56.112 0.000 1 276 27 27 GLN CB C 29.333 0.014 2 277 27 27 GLN CG C 33.680 0.000 1 278 27 27 GLN N N 125.104 0.000 1 279 28 28 GLY H H 8.495 0.000 1 280 28 28 GLY HA2 H 3.992 0.000 1 281 28 28 GLY HA3 H 3.992 0.000 1 282 28 28 GLY CA C 45.176 0.000 1 283 28 28 GLY N N 111.121 0.000 1 284 29 29 GLY H H 8.135 0.000 1 285 29 29 GLY HA2 H 4.056 0.000 1 286 29 29 GLY HA3 H 4.156 0.000 1 287 29 29 GLY CA C 44.477 0.000 2 288 29 29 GLY N N 108.917 0.000 1 289 30 30 PRO HA H 4.427 0.000 1 290 30 30 PRO HB2 H 2.271 0.000 1 291 30 30 PRO HB3 H 1.966 0.000 1 292 30 30 PRO HG2 H 2.017 0.000 1 293 30 30 PRO HG3 H 2.017 0.000 1 294 30 30 PRO HD2 H 3.619 0.000 1 295 30 30 PRO HD3 H 3.619 0.000 1 296 30 30 PRO CA C 63.425 0.000 1 297 30 30 PRO CB C 32.031 0.025 2 298 30 30 PRO CG C 27.132 0.000 1 299 30 30 PRO CD C 49.792 0.000 1 300 31 31 ARG H H 8.037 0.000 1 301 31 31 ARG HA H 4.185 0.000 1 302 31 31 ARG HB2 H 1.714 0.000 1 303 31 31 ARG HB3 H 1.860 0.000 1 304 31 31 ARG HG2 H 1.652 0.000 1 305 31 31 ARG HG3 H 1.652 0.000 1 306 31 31 ARG HD2 H 3.195 0.000 1 307 31 31 ARG HD3 H 3.195 0.000 1 308 31 31 ARG CA C 57.374 0.000 1 309 31 31 ARG CB C 31.570 0.009 2 310 31 31 ARG CG C 27.093 0.000 1 311 31 31 ARG CD C 43.401 0.000 1 312 31 31 ARG N N 126.687 0.000 1 stop_ save_