data_16149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Plantaricin K in TFE ; _BMRB_accession_number 16149 _BMRB_flat_file_name bmr16149.str _Entry_type new _Submission_date 2009-01-30 _Accession_date 2009-01-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'PlnK peptide of 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" 187 "13C chemical shifts" 113 "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 'completed entry citation' 2009-06-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16148 'Plantaricin K in DPC-micelles' 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 16148 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 solution _Details 'PlnK in TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PlnK 1 mM 'natural abundance' TFE 90 % '[U-99% 2H]' H2O 10 % 'natural abundance' TFA 0.1 % '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 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 DQF-COSY' '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 4.121 0.006 1 2 1 1 ARG HB2 H 1.978 0.019 2 3 1 1 ARG HB3 H 1.978 0.019 2 4 1 1 ARG HD2 H 3.267 0.009 2 5 1 1 ARG HD3 H 3.267 0.009 2 6 1 1 ARG HE H 7.273 0.000 1 7 1 1 ARG HG2 H 1.747 0.005 2 8 1 1 ARG HG3 H 1.747 0.005 2 9 1 1 ARG C C 172.199 0.035 1 10 1 1 ARG CA C 55.630 0.000 1 11 1 1 ARG CB C 30.914 0.030 1 12 1 1 ARG CD C 43.202 0.000 1 13 1 1 ARG CG C 26.245 0.005 1 14 2 2 ARG H H 8.775 0.002 1 15 2 2 ARG HA H 4.494 0.006 1 16 2 2 ARG HB2 H 1.837 0.002 2 17 2 2 ARG HB3 H 1.916 0.003 2 18 2 2 ARG HD2 H 3.248 0.000 2 19 2 2 ARG HD3 H 3.248 0.000 2 20 2 2 ARG HE H 7.198 0.000 1 21 2 2 ARG HG2 H 1.734 0.008 2 22 2 2 ARG HG3 H 1.734 0.008 2 23 2 2 ARG C C 175.506 0.006 1 24 2 2 ARG CA C 56.406 0.000 1 25 2 2 ARG CD C 43.493 0.000 1 26 2 2 ARG CG C 27.161 0.000 1 27 2 2 ARG N N 123.489 0.000 1 28 3 3 SER H H 8.406 0.003 1 29 3 3 SER HA H 4.600 0.004 1 30 3 3 SER HB2 H 3.881 0.004 2 31 3 3 SER HB3 H 3.990 0.006 2 32 3 3 SER C C 174.478 0.023 1 33 3 3 SER CA C 57.797 0.000 1 34 3 3 SER CB C 64.546 0.024 1 35 3 3 SER N N 117.028 0.000 1 36 4 4 ARG H H 8.508 0.003 1 37 4 4 ARG HA H 4.400 0.001 1 38 4 4 ARG HB2 H 1.837 0.003 2 39 4 4 ARG HB3 H 1.935 0.013 2 40 4 4 ARG HD2 H 3.240 0.003 2 41 4 4 ARG HD3 H 3.240 0.003 2 42 4 4 ARG HE H 7.249 0.000 1 43 4 4 ARG HG2 H 1.701 0.017 2 44 4 4 ARG HG3 H 1.701 0.017 2 45 4 4 ARG CA C 56.661 0.000 1 46 4 4 ARG CB C 30.943 0.039 1 47 4 4 ARG CD C 43.266 0.000 1 48 4 4 ARG CG C 27.130 0.040 1 49 4 4 ARG N N 122.829 0.000 1 50 5 5 LYS H H 8.256 0.006 1 51 5 5 LYS HA H 4.290 0.002 1 52 5 5 LYS HB2 H 1.840 0.004 2 53 5 5 LYS HB3 H 1.755 0.015 2 54 5 5 LYS HD2 H 1.715 0.000 2 55 5 5 LYS HD3 H 1.715 0.000 2 56 5 5 LYS HE2 H 3.009 0.000 2 57 5 5 LYS HE3 H 3.009 0.000 2 58 5 5 LYS HG2 H 1.438 0.000 2 59 5 5 LYS HG3 H 1.489 0.000 2 60 5 5 LYS CA C 56.843 0.000 1 61 5 5 LYS CB C 32.969 0.000 1 62 5 5 LYS CD C 29.157 0.000 1 63 5 5 LYS CE C 42.094 0.000 1 64 5 5 LYS CG C 24.754 0.000 1 65 5 5 LYS N N 120.908 0.000 1 66 6 6 ASN H H 8.204 0.041 1 67 6 6 ASN HA H 4.757 0.003 1 68 6 6 ASN HB2 H 2.855 0.005 2 69 6 6 ASN HB3 H 2.855 0.005 2 70 6 6 ASN HD21 H 7.483 0.002 2 71 6 6 ASN HD22 H 6.725 0.004 2 72 6 6 ASN C C 174.392 0.000 1 73 6 6 ASN CA C 53.146 0.000 1 74 6 6 ASN CB C 38.927 0.000 1 75 6 6 ASN CG C 176.757 0.042 1 76 6 6 ASN N N 118.424 0.000 1 77 6 6 ASN ND2 N 110.791 0.006 1 78 7 7 GLY H H 8.307 0.002 1 79 7 7 GLY HA2 H 4.059 0.007 2 80 7 7 GLY HA3 H 4.094 0.011 2 81 7 7 GLY CA C 45.902 0.068 1 82 7 7 GLY N N 108.391 0.000 1 83 8 8 ILE H H 7.989 0.001 1 84 8 8 ILE HA H 4.126 0.020 1 85 8 8 ILE HB H 1.930 0.025 1 86 8 8 ILE HD1 H 0.943 0.008 1 87 8 8 ILE HG12 H 1.293 0.002 2 88 8 8 ILE HG13 H 1.589 0.008 2 89 8 8 ILE HG2 H 0.977 0.003 1 90 8 8 ILE C C 176.811 0.000 1 91 8 8 ILE CA C 63.018 0.000 1 92 8 8 ILE CB C 38.402 0.000 1 93 8 8 ILE CD1 C 12.402 0.000 1 94 8 8 ILE CG1 C 28.027 0.026 1 95 8 8 ILE CG2 C 16.937 0.000 1 96 8 8 ILE N N 120.369 0.000 1 97 9 9 GLY H H 8.243 0.003 1 98 9 9 GLY HA2 H 3.844 0.008 2 99 9 9 GLY HA3 H 3.844 0.008 2 100 9 9 GLY CA C 46.491 0.000 1 101 9 9 GLY N N 108.169 0.000 1 102 10 10 TYR H H 7.763 0.003 1 103 10 10 TYR HA H 4.408 0.003 1 104 10 10 TYR HB2 H 3.077 0.006 2 105 10 10 TYR HB3 H 3.155 0.010 2 106 10 10 TYR HD1 H 7.159 0.004 3 107 10 10 TYR HD2 H 7.159 0.004 3 108 10 10 TYR HE1 H 6.867 0.010 3 109 10 10 TYR HE2 H 6.867 0.010 3 110 10 10 TYR CA C 59.789 0.000 1 111 10 10 TYR CB C 38.316 0.000 1 112 10 10 TYR CD1 C 133.017 0.000 3 113 10 10 TYR CE1 C 118.211 0.000 3 114 10 10 TYR CG C 130.508 0.000 1 115 10 10 TYR CZ C 157.527 0.000 1 116 10 10 TYR N N 119.911 0.000 1 117 11 11 ALA H H 7.899 0.004 1 118 11 11 ALA HA H 4.229 0.005 1 119 11 11 ALA HB H 1.571 0.005 1 120 11 11 ALA C C 179.361 0.000 1 121 11 11 ALA CA C 54.791 0.011 1 122 11 11 ALA CB C 17.766 0.000 1 123 11 11 ALA N N 122.809 0.000 1 124 12 12 ILE H H 8.091 0.002 1 125 12 12 ILE HA H 3.927 0.002 1 126 12 12 ILE HB H 1.894 0.003 1 127 12 12 ILE HD1 H 0.903 0.009 1 128 12 12 ILE HG12 H 1.233 0.004 2 129 12 12 ILE HG13 H 1.687 0.003 2 130 12 12 ILE HG2 H 0.913 0.009 1 131 12 12 ILE CA C 64.005 0.000 1 132 12 12 ILE CB C 38.109 0.000 1 133 12 12 ILE CD1 C 12.240 0.000 1 134 12 12 ILE CG1 C 28.304 0.053 1 135 12 12 ILE CG2 C 16.658 0.000 1 136 12 12 ILE N N 117.663 0.000 1 137 13 13 GLY H H 8.014 0.017 1 138 13 13 GLY HA2 H 3.974 0.000 2 139 13 13 GLY HA3 H 4.136 0.004 2 140 13 13 GLY N N 108.042 0.000 1 141 14 14 TYR H H 8.158 0.003 1 142 14 14 TYR HA H 4.310 0.001 1 143 14 14 TYR HB2 H 3.043 0.007 2 144 14 14 TYR HB3 H 3.171 0.008 2 145 14 14 TYR HD1 H 7.148 0.006 3 146 14 14 TYR HD2 H 7.148 0.006 3 147 14 14 TYR HE1 H 6.858 0.004 3 148 14 14 TYR HE2 H 6.858 0.004 3 149 14 14 TYR CA C 60.839 0.000 1 150 14 14 TYR CB C 38.340 0.033 1 151 14 14 TYR CD1 C 133.063 0.000 3 152 14 14 TYR CE1 C 118.101 0.000 3 153 14 14 TYR CG C 130.497 0.000 1 154 14 14 TYR CZ C 157.539 0.000 1 155 14 14 TYR N N 121.815 0.000 1 156 15 15 ALA H H 8.233 0.001 1 157 15 15 ALA HA H 4.162 0.011 1 158 15 15 ALA HB H 1.553 0.006 1 159 15 15 ALA C C 179.200 0.054 1 160 15 15 ALA CA C 55.091 0.054 1 161 15 15 ALA CB C 17.743 0.000 1 162 15 15 ALA N N 123.427 0.000 1 163 16 16 PHE H H 8.531 0.001 1 164 16 16 PHE HA H 4.363 0.009 1 165 16 16 PHE HB2 H 3.189 0.016 2 166 16 16 PHE HB3 H 3.210 0.032 2 167 16 16 PHE HD1 H 7.247 0.009 3 168 16 16 PHE HD2 H 7.247 0.009 3 169 16 16 PHE HE1 H 7.286 0.004 3 170 16 16 PHE HE2 H 7.286 0.004 3 171 16 16 PHE HZ H 7.232 0.000 1 172 16 16 PHE CA C 60.569 0.000 1 173 16 16 PHE CB C 43.263 0.032 1 174 16 16 PHE CD1 C 131.196 0.000 3 175 16 16 PHE CE1 C 130.978 0.000 3 176 16 16 PHE CG C 139.105 0.011 1 177 16 16 PHE CZ C 129.360 0.000 1 178 16 16 PHE N N 116.921 0.000 1 179 17 17 GLY H H 8.095 0.003 1 180 17 17 GLY HA2 H 3.893 0.003 2 181 17 17 GLY HA3 H 3.893 0.003 2 182 17 17 GLY CA C 46.840 0.000 1 183 17 17 GLY N N 105.887 0.000 1 184 18 18 ALA H H 7.858 0.010 1 185 18 18 ALA HA H 4.088 0.006 1 186 18 18 ALA HB H 1.501 0.003 1 187 18 18 ALA C C 180.375 0.047 1 188 18 18 ALA CA C 55.324 0.000 1 189 18 18 ALA CB C 17.605 0.000 1 190 18 18 ALA N N 123.999 0.000 1 191 19 19 VAL H H 7.970 0.018 1 192 19 19 VAL HA H 3.669 0.002 1 193 19 19 VAL HB H 2.152 0.006 1 194 19 19 VAL HG1 H 0.936 0.013 1 195 19 19 VAL HG2 H 1.072 0.001 1 196 19 19 VAL CA C 66.502 0.000 1 197 19 19 VAL CB C 31.765 0.000 1 198 19 19 VAL CG1 C 20.389 0.000 2 199 19 19 VAL CG2 C 21.819 0.000 2 200 19 19 VAL N N 119.834 0.000 1 201 20 20 GLU H H 8.263 0.006 1 202 20 20 GLU HA H 3.866 0.007 1 203 20 20 GLU HB2 H 2.032 0.006 2 204 20 20 GLU HB3 H 2.124 0.009 2 205 20 20 GLU HG2 H 2.280 0.003 2 206 20 20 GLU HG3 H 2.406 0.003 2 207 20 20 GLU CA C 59.604 0.000 1 208 20 20 GLU CB C 27.822 0.050 1 209 20 20 GLU CD C 178.980 0.024 1 210 20 20 GLU CG C 32.875 0.003 1 211 20 20 GLU N N 118.154 0.000 1 212 21 21 ARG H H 8.007 0.016 1 213 21 21 ARG HA H 3.974 0.001 1 214 21 21 ARG HB2 H 1.908 0.002 2 215 21 21 ARG HB3 H 1.940 0.011 2 216 21 21 ARG HD2 H 3.222 0.000 2 217 21 21 ARG HD3 H 3.222 0.000 2 218 21 21 ARG HG2 H 1.609 0.014 2 219 21 21 ARG HG3 H 1.609 0.014 2 220 21 21 ARG CA C 59.705 0.000 1 221 21 21 ARG CB C 30.141 0.089 1 222 21 21 ARG CG C 28.086 0.000 1 223 22 22 ALA H H 7.930 0.003 1 224 22 22 ALA HA H 4.201 0.006 1 225 22 22 ALA HB H 1.605 0.008 1 226 22 22 ALA C C 180.595 0.006 1 227 22 22 ALA CA C 55.046 0.046 1 228 22 22 ALA CB C 17.756 0.000 1 229 22 22 ALA N N 122.985 0.000 1 230 23 23 VAL H H 8.512 0.002 1 231 23 23 VAL HA H 3.778 0.001 1 232 23 23 VAL HB H 2.184 0.001 1 233 23 23 VAL HG1 H 1.075 0.001 1 234 23 23 VAL HG2 H 0.970 0.002 1 235 23 23 VAL CA C 66.053 0.000 1 236 23 23 VAL CB C 32.037 0.000 1 237 23 23 VAL CG1 C 21.570 0.000 2 238 23 23 VAL CG2 C 20.498 0.000 2 239 23 23 VAL N N 119.108 0.000 1 240 24 24 LEU H H 8.480 0.005 1 241 24 24 LEU HA H 4.235 0.005 1 242 24 24 LEU HB2 H 1.574 0.004 2 243 24 24 LEU HB3 H 1.902 0.008 2 244 24 24 LEU HD1 H 0.917 0.005 1 245 24 24 LEU HD2 H 0.917 0.005 1 246 24 24 LEU HG H 1.834 0.000 1 247 24 24 LEU CA C 57.204 0.000 1 248 24 24 LEU CB C 41.761 0.007 1 249 24 24 LEU CD1 C 24.471 0.000 2 250 24 24 LEU CG C 26.992 0.000 1 251 24 24 LEU N N 120.029 0.000 1 252 25 25 GLY H H 8.146 0.006 1 253 25 25 GLY HA2 H 3.965 0.012 2 254 25 25 GLY HA3 H 4.027 0.006 2 255 25 25 GLY CA C 46.078 0.045 1 256 25 25 GLY N N 106.295 0.000 1 257 26 26 GLY H H 7.995 0.003 1 258 26 26 GLY HA2 H 3.891 0.000 2 259 26 26 GLY HA3 H 3.891 0.000 2 260 26 26 GLY N N 106.665 0.000 1 261 27 27 SER H H 8.068 0.013 1 262 27 27 SER HA H 4.415 0.003 1 263 27 27 SER HB2 H 3.997 0.006 2 264 27 27 SER HB3 H 4.031 0.001 2 265 27 27 SER CB C 63.608 0.003 1 266 27 27 SER N N 115.282 0.000 1 267 28 28 ARG H H 7.987 0.005 1 268 28 28 ARG HA H 4.353 0.006 1 269 28 28 ARG HB2 H 1.811 0.001 2 270 28 28 ARG HB3 H 1.925 0.014 2 271 28 28 ARG HD2 H 3.239 0.002 2 272 28 28 ARG HD3 H 3.239 0.002 2 273 28 28 ARG HE H 7.231 0.000 1 274 28 28 ARG HG2 H 1.708 0.011 2 275 28 28 ARG HG3 H 1.708 0.011 2 276 28 28 ARG CA C 56.445 0.000 1 277 28 28 ARG CD C 43.309 0.000 1 278 28 28 ARG CG C 27.080 0.000 1 279 28 28 ARG N N 120.986 0.000 1 280 29 29 ASP H H 8.095 0.002 1 281 29 29 ASP HA H 4.727 0.001 1 282 29 29 ASP HB2 H 2.942 0.012 2 283 29 29 ASP HB3 H 2.825 0.003 2 284 29 29 ASP C C 174.757 0.070 1 285 29 29 ASP CB C 37.688 0.020 1 286 29 29 ASP CG C 176.525 0.048 1 287 30 30 TYR H H 7.885 0.005 1 288 30 30 TYR HA H 4.554 0.003 1 289 30 30 TYR HB2 H 3.012 0.007 2 290 30 30 TYR HB3 H 3.151 0.010 2 291 30 30 TYR HD1 H 7.154 0.004 3 292 30 30 TYR HD2 H 7.154 0.004 3 293 30 30 TYR HE1 H 6.866 0.018 3 294 30 30 TYR HE2 H 6.866 0.018 3 295 30 30 TYR C C 175.274 0.000 1 296 30 30 TYR CA C 58.226 0.000 1 297 30 30 TYR CB C 38.355 0.025 1 298 30 30 TYR CD1 C 132.944 0.032 3 299 30 30 TYR CE1 C 118.038 0.000 3 300 30 30 TYR CG C 130.503 0.018 1 301 30 30 TYR CZ C 157.515 0.000 1 302 30 30 TYR N N 119.689 0.000 1 303 31 31 ASN H H 8.081 0.004 1 304 31 31 ASN HA H 4.739 0.003 1 305 31 31 ASN HB2 H 2.762 0.010 2 306 31 31 ASN HB3 H 2.762 0.010 2 307 31 31 ASN HD21 H 7.453 0.006 2 308 31 31 ASN HD22 H 6.742 0.000 2 309 31 31 ASN C C 174.469 0.042 1 310 31 31 ASN CA C 53.266 0.000 1 311 31 31 ASN CB C 38.838 0.007 1 312 31 31 ASN CG C 177.204 0.000 1 313 31 31 ASN N N 118.821 0.000 1 314 31 31 ASN ND2 N 111.193 0.013 1 315 32 32 LYS H H 7.920 0.004 1 316 32 32 LYS HA H 4.420 0.006 1 317 32 32 LYS HB2 H 1.833 0.008 2 318 32 32 LYS HB3 H 1.982 0.005 2 319 32 32 LYS HD2 H 1.750 0.009 2 320 32 32 LYS HD3 H 1.750 0.009 2 321 32 32 LYS HE2 H 3.050 0.000 2 322 32 32 LYS HE3 H 3.050 0.000 2 323 32 32 LYS HG2 H 1.506 0.009 2 324 32 32 LYS HG3 H 1.506 0.009 2 325 32 32 LYS C C 174.690 0.000 1 326 32 32 LYS CA C 55.216 0.028 1 327 32 32 LYS CB C 32.754 0.001 1 328 32 32 LYS CD C 28.945 0.000 1 329 32 32 LYS CE C 42.258 0.000 1 330 32 32 LYS CG C 24.609 0.000 1 331 32 32 LYS N N 120.474 0.000 1 stop_ save_