data_16148 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Plantaricin K in DPC-micelles ; _BMRB_accession_number 16148 _BMRB_flat_file_name bmr16148.str _Entry_type original _Submission_date 2009-01-30 _Accession_date 2009-01-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Part of two-peptide bacteriocin Plantaricin JK' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Haugen 'Mads Christofer' . . 3 Nissen-Meyer Jon . . 4 Kristiansen 'Per Eugen' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 "13C chemical shifts" 50 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-08-10 update BMRB 'updated related entries' 2009-08-07 update BMRB 'completed entry citation' 2009-06-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16149 'Plantaricin K in TFE' 16239 'Plantaricin J in DPC-micelles' 16241 'Plantaricin J in TFE' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure of the two-peptide bacteriocin plantaricin JK' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19538999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Haugen Christofer . . 3 Fimland Gunnar . . 4 Nissen-Meyer Jon . . 5 Kristiansen 'Per Eugen' . . stop_ _Journal_abbreviation Peptides _Journal_volume 30 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1613 _Page_last 1621 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PlnK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PlnK $PlnK 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_PlnK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PlnK _Molecular_mass 3509.989 _Mol_thiol_state 'not present' loop_ _Biological_function 'Part of two-peptide bacteriocin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; RRSRKNGIGYAIGYAFGAVE RAVLGGSRDYNK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 SER 4 ARG 5 LYS 6 ASN 7 GLY 8 ILE 9 GLY 10 TYR 11 ALA 12 ILE 13 GLY 14 TYR 15 ALA 16 PHE 17 GLY 18 ALA 19 VAL 20 GLU 21 ARG 22 ALA 23 VAL 24 LEU 25 GLY 26 GLY 27 SER 28 ARG 29 ASP 30 TYR 31 ASN 32 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-07 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 BMRB 16149 PlnK 100.00 32 100.00 100.00 6.98e-12 PDB 2KEG "Nmr Structure Of Plantaricin K In Dpc-Micelles" 100.00 32 100.00 100.00 6.98e-12 PDB 2KEH "Plantaricin K In Tfe" 100.00 32 100.00 100.00 6.98e-12 EMBL CAA64197 "PlnK [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.63e-12 EMBL CCC77914 "bacteriocin precursor peptide PlnK [Lactobacillus plantarum WCFS1]" 100.00 57 100.00 100.00 2.31e-12 EMBL CDN27149 "bacteriocin precursor peptide PlnK (putative) [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.63e-12 GB AAS21882 "bacteriocin PlnK precursor [Lactobacillus plantarum subsp. plantarum NC8]" 100.00 57 100.00 100.00 2.63e-12 GB ACO06037 "bacteriocin precursor peptide [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.63e-12 GB ADE08244 "PlnK [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.63e-12 GB ADN97561 "plantaricin JK family bacteriocin [Lactobacillus plantarum subsp. plantarum ST-III]" 100.00 57 100.00 100.00 2.63e-12 GB AFJ79559 "PlnK [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.31e-12 REF WP_003641972 "bacteriocin [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.63e-12 REF WP_011100996 "bacteriocin [Lactobacillus plantarum]" 100.00 57 100.00 100.00 2.31e-12 REF WP_033611279 "bacteriocin [Lactobacillus paraplantarum]" 100.00 57 100.00 100.00 3.12e-12 REF YP_004888428 "bacteriocin precursor peptide PlnK [Lactobacillus plantarum WCFS1]" 100.00 57 100.00 100.00 2.31e-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 _Strain _Gene_mnemonic $PlnK 'Lactobacillus plantarum' 1590 Bacteria . Lactobacillus plantarum C11 plnK 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 $PlnK 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'PlnK in DPC-micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PlnK 1 mM 'natural abundance' DPC 170 mM '[U-99% 2H]' TFA 0.1 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' 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' refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ACME _Saveframe_category software _Name ACME _Version 2001.006.11.26 loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong 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 600 _Details ; Avance II UiO Bruker Avance II University of Oslo Cryoprobe ; 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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _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 'room temperature ambient pressure' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.5 . pH temperature 312 . K pressure 1 . atm 'ionic strength' 0 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 PlnK _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 ARG HA H 4.063 0.020 1 2 1 1 ARG HB2 H 1.921 0.020 2 3 1 1 ARG HB3 H 1.921 0.020 2 4 1 1 ARG HE H 7.322 0.020 1 5 1 1 ARG HG2 H 1.654 0.020 2 6 1 1 ARG HG3 H 1.654 0.020 2 7 1 1 ARG HD2 H 3.201 0.020 2 8 1 1 ARG HD3 H 3.201 0.020 2 9 1 1 ARG CA C 55.323 0.100 1 10 1 1 ARG CB C 30.818 0.100 1 11 1 1 ARG CG C 26.334 0.100 1 12 1 1 ARG CD C 43.249 0.100 1 13 2 2 ARG H H 8.864 0.020 1 14 2 2 ARG HA H 4.393 0.020 1 15 2 2 ARG HB2 H 1.780 0.020 2 16 2 2 ARG HB3 H 1.835 0.020 2 17 2 2 ARG HD2 H 3.149 0.020 2 18 2 2 ARG HD3 H 3.149 0.020 2 19 2 2 ARG HE H 7.337 0.020 1 20 2 2 ARG HG2 H 1.656 0.020 2 21 2 2 ARG HG3 H 1.656 0.020 2 22 2 2 ARG CA C 56.327 0.100 1 23 2 2 ARG N N 124.285 0.100 1 24 3 3 SER H H 8.495 0.020 1 25 3 3 SER HA H 4.491 0.020 1 26 3 3 SER HB2 H 3.823 0.020 2 27 3 3 SER HB3 H 3.941 0.020 2 28 3 3 SER CB C 64.117 0.100 1 29 3 3 SER N N 117.670 0.100 1 30 4 4 ARG H H 8.672 0.020 1 31 4 4 ARG HA H 4.314 0.020 1 32 4 4 ARG HB2 H 1.788 0.020 2 33 4 4 ARG HB3 H 1.881 0.020 2 34 4 4 ARG HD2 H 3.169 0.020 2 35 4 4 ARG HD3 H 3.169 0.020 2 36 4 4 ARG HE H 7.451 0.020 1 37 4 4 ARG HG2 H 1.662 0.020 2 38 4 4 ARG HG3 H 1.662 0.020 2 39 4 4 ARG CA C 56.779 0.100 1 40 4 4 ARG N N 123.739 0.100 1 41 5 5 LYS H H 8.328 0.020 1 42 5 5 LYS HA H 4.127 0.020 1 43 5 5 LYS HB2 H 1.756 0.020 2 44 5 5 LYS HB3 H 1.756 0.020 2 45 5 5 LYS HD2 H 1.649 0.020 2 46 5 5 LYS HD3 H 1.649 0.020 2 47 5 5 LYS HE2 H 2.936 0.020 2 48 5 5 LYS HE3 H 2.936 0.020 2 49 5 5 LYS CA C 57.431 0.100 1 50 5 5 LYS CE C 42.007 0.100 1 51 5 5 LYS N N 120.706 0.100 1 52 6 6 ASN H H 8.115 0.020 1 53 6 6 ASN HB2 H 2.775 0.020 2 54 6 6 ASN HB3 H 2.775 0.020 2 55 6 6 ASN HD21 H 7.575 0.020 2 56 6 6 ASN HD22 H 6.833 0.020 2 57 6 6 ASN CA C 53.066 0.100 1 58 6 6 ASN CB C 39.187 0.100 1 59 6 6 ASN N N 117.807 0.100 1 60 7 7 GLY H H 8.499 0.020 1 61 7 7 GLY HA2 H 4.051 0.020 2 62 7 7 GLY HA3 H 4.051 0.020 2 63 7 7 GLY CA C 46.153 0.100 1 64 7 7 GLY N N 108.804 0.100 1 65 8 8 ILE H H 8.496 0.020 1 66 8 8 ILE HB H 1.957 0.020 1 67 8 8 ILE HD1 H 0.914 0.020 1 68 8 8 ILE HG12 H 1.223 0.020 2 69 8 8 ILE HG13 H 1.664 0.020 2 70 8 8 ILE HG2 H 0.954 0.020 1 71 8 8 ILE CB C 38.082 0.100 1 72 8 8 ILE N N 121.041 0.100 1 73 9 9 GLY H H 8.656 0.020 1 74 9 9 GLY HA2 H 3.671 0.020 2 75 9 9 GLY HA3 H 3.671 0.020 2 76 9 9 GLY CA C 47.324 0.100 1 77 9 9 GLY N N 108.767 0.100 1 78 10 10 TYR H H 7.987 0.020 1 79 10 10 TYR HA H 4.269 0.020 1 80 10 10 TYR HB2 H 3.066 0.020 2 81 10 10 TYR HB3 H 3.066 0.020 2 82 10 10 TYR HD1 H 7.097 0.020 3 83 10 10 TYR HD2 H 7.097 0.020 3 84 10 10 TYR HE1 H 6.798 0.020 3 85 10 10 TYR HE2 H 6.798 0.020 3 86 10 10 TYR CA C 60.713 0.100 1 87 10 10 TYR CB C 38.354 0.100 1 88 10 10 TYR N N 121.261 0.100 1 89 11 11 ALA H H 8.020 0.020 1 90 11 11 ALA HA H 4.040 0.020 1 91 11 11 ALA HB H 1.545 0.020 1 92 11 11 ALA CA C 55.355 0.100 1 93 11 11 ALA CB C 18.737 0.100 1 94 11 11 ALA N N 122.295 0.100 1 95 12 12 ILE H H 8.308 0.020 1 96 12 12 ILE HA H 3.732 0.020 1 97 12 12 ILE HB H 1.933 0.020 1 98 12 12 ILE HD1 H 0.841 0.020 1 99 12 12 ILE HG12 H 1.165 0.020 2 100 12 12 ILE HG2 H 0.954 0.020 1 101 12 12 ILE CB C 37.611 0.100 1 102 12 12 ILE N N 116.853 0.100 1 103 13 13 GLY H H 8.171 0.020 1 104 13 13 GLY HA2 H 3.744 0.020 2 105 13 13 GLY HA3 H 3.744 0.020 2 106 13 13 GLY CA C 47.343 0.100 1 107 13 13 GLY N N 107.089 0.100 1 108 14 14 TYR H H 8.223 0.020 1 109 14 14 TYR HA H 4.147 0.020 1 110 14 14 TYR HB2 H 2.858 0.020 2 111 14 14 TYR HB3 H 3.060 0.020 2 112 14 14 TYR HD1 H 6.986 0.020 3 113 14 14 TYR HD2 H 6.986 0.020 3 114 14 14 TYR HE1 H 6.790 0.020 3 115 14 14 TYR HE2 H 6.790 0.020 3 116 14 14 TYR CB C 38.415 0.100 1 117 14 14 TYR N N 122.935 0.100 1 118 15 15 ALA H H 8.345 0.020 1 119 15 15 ALA HA H 3.986 0.020 1 120 15 15 ALA HB H 1.514 0.020 1 121 15 15 ALA CA C 55.067 0.100 1 122 15 15 ALA N N 121.882 0.100 1 123 16 16 PHE H H 8.668 0.020 1 124 16 16 PHE HA H 4.138 0.020 1 125 16 16 PHE HB2 H 3.137 0.020 1 126 16 16 PHE HB3 H 3.204 0.020 1 127 16 16 PHE HD1 H 7.147 0.020 3 128 16 16 PHE HD2 H 7.147 0.020 3 129 16 16 PHE HE1 H 7.150 0.020 3 130 16 16 PHE HE2 H 7.150 0.020 3 131 16 16 PHE CA C 61.116 0.100 1 132 16 16 PHE CB C 38.857 0.100 1 133 16 16 PHE N N 116.563 0.100 1 134 17 17 GLY H H 8.163 0.020 1 135 17 17 GLY HA2 H 3.891 0.020 2 136 17 17 GLY HA3 H 3.891 0.020 2 137 17 17 GLY N N 105.893 0.100 1 138 18 18 ALA H H 7.842 0.020 1 139 18 18 ALA HA H 4.035 0.020 1 140 18 18 ALA HB H 1.391 0.020 1 141 18 18 ALA CA C 55.037 0.100 1 142 18 18 ALA CB C 18.223 0.100 1 143 18 18 ALA N N 122.050 0.100 1 144 19 19 VAL H H 8.010 0.020 1 145 19 19 VAL HA H 3.549 0.020 1 146 19 19 VAL HB H 2.122 0.020 1 147 19 19 VAL HG1 H 0.851 0.020 1 148 19 19 VAL HG2 H 1.019 0.020 1 149 19 19 VAL CA C 66.571 0.100 1 150 19 19 VAL CB C 31.436 0.100 1 151 19 19 VAL CG1 C 21.734 0.100 1 152 19 19 VAL CG2 C 23.071 0.100 1 153 19 19 VAL N N 118.184 0.100 1 154 20 20 GLU H H 8.339 0.020 1 155 20 20 GLU HA H 3.666 0.020 1 156 20 20 GLU HB2 H 1.935 0.020 2 157 20 20 GLU HB3 H 2.036 0.020 2 158 20 20 GLU HG2 H 2.119 0.020 2 159 20 20 GLU HG3 H 2.240 0.020 2 160 20 20 GLU CA C 60.103 0.100 1 161 20 20 GLU CG C 33.407 0.100 1 162 20 20 GLU N N 118.704 0.100 1 163 21 21 ARG H H 7.939 0.020 1 164 21 21 ARG HA H 3.935 0.020 1 165 21 21 ARG HB2 H 1.812 0.020 2 166 21 21 ARG HB3 H 1.898 0.020 2 167 21 21 ARG HE H 7.343 0.020 1 168 21 21 ARG HG2 H 1.531 0.020 2 169 21 21 ARG HG3 H 1.531 0.020 2 170 21 21 ARG HD2 H 3.217 0.020 2 171 21 21 ARG HD3 H 3.217 0.020 2 172 21 21 ARG N N 116.955 0.100 1 173 22 22 ALA H H 7.784 0.020 1 174 22 22 ALA HA H 4.166 0.020 1 175 22 22 ALA HB H 1.505 0.020 1 176 22 22 ALA CA C 54.645 0.100 1 177 22 22 ALA CB C 18.724 0.100 1 178 22 22 ALA N N 121.252 0.100 1 179 23 23 VAL H H 8.086 0.020 1 180 23 23 VAL HA H 3.872 0.020 1 181 23 23 VAL HB H 2.108 0.020 1 182 23 23 VAL HG1 H 0.917 0.020 1 183 23 23 VAL HG2 H 0.999 0.020 1 184 23 23 VAL CA C 64.928 0.100 1 185 23 23 VAL CB C 32.451 0.100 1 186 23 23 VAL CG1 C 21.662 0.100 1 187 23 23 VAL CG2 C 22.270 0.100 1 188 23 23 VAL N N 114.516 0.100 1 189 24 24 LEU H H 8.060 0.020 1 190 24 24 LEU HB2 H 1.832 0.020 2 191 24 24 LEU HB3 H 1.832 0.020 2 192 24 24 LEU HD1 H 0.875 0.020 1 193 24 24 LEU HD2 H 0.875 0.020 1 194 24 24 LEU HG H 1.578 0.020 1 195 24 24 LEU N N 118.014 0.100 1 196 25 25 GLY H H 7.880 0.020 1 197 25 25 GLY HA2 H 3.949 0.020 2 198 25 25 GLY HA3 H 3.966 0.020 2 199 25 25 GLY CA C 45.959 0.100 1 200 25 25 GLY N N 106.969 0.100 1 201 26 26 GLY H H 8.123 0.020 1 202 26 26 GLY HA2 H 3.912 0.020 2 203 26 26 GLY HA3 H 4.002 0.020 2 204 26 26 GLY CA C 45.691 0.100 1 205 26 26 GLY N N 108.223 0.100 1 206 27 27 SER H H 8.201 0.020 1 207 27 27 SER HA H 4.353 0.020 1 208 27 27 SER HB2 H 3.850 0.020 2 209 27 27 SER HB3 H 3.886 0.020 2 210 27 27 SER CA C 59.117 0.100 1 211 27 27 SER CB C 63.770 0.100 1 212 27 27 SER N N 115.317 0.100 1 213 28 28 ARG H H 8.155 0.020 1 214 28 28 ARG HA H 4.258 0.020 1 215 28 28 ARG HB2 H 1.733 0.020 2 216 28 28 ARG HB3 H 1.801 0.020 2 217 28 28 ARG HD2 H 3.165 0.020 2 218 28 28 ARG HD3 H 3.165 0.020 2 219 28 28 ARG HE H 7.266 0.020 1 220 28 28 ARG HG2 H 1.584 0.020 2 221 28 28 ARG HG3 H 1.584 0.020 2 222 28 28 ARG CA C 56.348 0.100 1 223 28 28 ARG N N 121.519 0.100 1 224 29 29 ASP H H 8.167 0.020 1 225 29 29 ASP HB2 H 2.721 0.020 2 226 29 29 ASP HB3 H 2.814 0.020 2 227 29 29 ASP CB C 38.462 0.100 1 228 29 29 ASP N N 118.393 0.100 1 229 30 30 TYR H H 7.910 0.020 1 230 30 30 TYR HA H 4.484 0.020 1 231 30 30 TYR HB2 H 2.906 0.020 2 232 30 30 TYR HB3 H 3.043 0.020 2 233 30 30 TYR HD1 H 7.059 0.020 3 234 30 30 TYR HD2 H 7.059 0.020 3 235 30 30 TYR HE1 H 6.787 0.020 3 236 30 30 TYR HE2 H 6.787 0.020 3 237 30 30 TYR CA C 58.097 0.100 1 238 30 30 TYR CB C 38.759 0.100 1 239 30 30 TYR N N 119.859 0.100 1 240 31 31 ASN H H 8.152 0.020 1 241 31 31 ASN HA H 4.658 0.020 1 242 31 31 ASN HB2 H 2.642 0.020 2 243 31 31 ASN HB3 H 2.703 0.020 2 244 31 31 ASN HD21 H 7.504 0.020 1 245 31 31 ASN HD22 H 6.795 0.020 1 246 31 31 ASN CA C 53.245 0.100 1 247 31 31 ASN CB C 39.156 0.100 1 248 31 31 ASN N N 119.343 0.100 1 249 32 32 LYS H H 7.848 0.020 1 250 32 32 LYS HA H 4.282 0.020 1 251 32 32 LYS HB2 H 1.736 0.020 2 252 32 32 LYS HB3 H 1.840 0.020 2 253 32 32 LYS HE2 H 2.962 0.020 2 254 32 32 LYS HE3 H 2.962 0.020 2 255 32 32 LYS HG2 H 1.392 0.020 2 256 32 32 LYS HG3 H 1.392 0.020 2 257 32 32 LYS CA C 56.048 0.100 1 258 32 32 LYS CE C 42.152 0.100 1 259 32 32 LYS N N 123.906 0.100 1 stop_ save_