data_50027 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens ; _BMRB_accession_number 50027 _BMRB_flat_file_name bmr50027.str _Entry_type original _Submission_date 2019-10-02 _Accession_date 2019-10-02 _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 Chiumento Steve . . 2 Roblin Clarisse . . 3 Bornet Olivier . . 4 Nouailler Matthieu . . 5 Muller Christina . . 6 Basset Christian . . 7 Kieffer-Jaquinod Sylvie . . 8 Coute Yohann . . 9 Torelli Stephane . . 10 'Le Pape' Laurent . . 11 Shunemann Volker . . 12 Jeannot Katy . . 13 Nicoletti Cendrine . . 14 Iranzo Olga . . 15 Maresca Marc . . 16 Giardina Thierry . . 17 Fons Michel . . 18 Devillard Estelle . . 19 Perrier Josette . . 20 Atta Mohamed . . 21 Guerlesquin Francoise . . 22 Lafond Mickael . . 23 Duarte Victor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 "13C chemical shifts" 138 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 original BMRB . stop_ _Original_release_date 2019-10-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32719135 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roblin Clarisse . . 2 Chiumento Steve . . 3 Bornet Olivier . . 4 Nouailler Matthieu . . 5 Muller Christina S. . 6 Jeannot Katy . . 7 Basset Christian . . 8 Kieffer-Jaquinod Sylvie . . 9 Coute Yohann . . 10 Torelli Stephane . . 11 'Le Pape' Laurent . . 12 Schunemann Volker . . 13 Olleik Hamza . . 14 'De La Villeon' Bruno . . 15 Sockeel Philippe . . 16 'Di Pasquale' Eric . . 17 Nicoletti Cendrine . . 18 Vidal Nicolas . . 19 Poljak Leonora . . 20 Iranzo Olga . . 21 Giardina Thierry . . 22 Fons Michel . . 23 Devillard Estelle . . 24 Polard Patrice . . 25 Maresca Marc . . 26 Perrier Josette . . 27 Atta Mohamed . . 28 Guerlesquin Francoise . . 29 Lafond Mickael . . 30 Duarte Victor . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name RUMC1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RUMC1 $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Natural Antimicrobial Compound' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Natural Antimicrobial Compound' stop_ _Details 'Four cysteine sulfur to alpha-carbon cross-links between C3/N16, C5/A12, C22/K42 and C26/R34.' ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; WGCVCSGSTAVANSHNAGPA YCVGYCGNNGVVTRNANANV AKTA ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 GLY 3 CYS 4 VAL 5 CYS 6 SER 7 GLY 8 SER 9 THR 10 ALA 11 VAL 12 ALA 13 ASN 14 SER 15 HIS 16 ASN 17 ALA 18 GLY 19 PRO 20 ALA 21 TYR 22 CYS 23 VAL 24 GLY 25 TYR 26 CYS 27 GLY 28 ASN 29 ASN 30 GLY 31 VAL 32 VAL 33 THR 34 ARG 35 ASN 36 ALA 37 ASN 38 ALA 39 ASN 40 VAL 41 ALA 42 LYS 43 THR 44 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Ruminococcus gnavus' 33038 Bacteria . Ruminococcus gnavus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' plasmid pETM40-rumC1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM phosphate buffer pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version v2.4.2 loop_ _Vendor _Address _Electronic_address 'Vranken et al, 2005' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance III 600 MHz with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 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' 10 . mM pH 6.8 . pH temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name RUMC1 _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 HD1 H 7.391 0.005 1 2 1 1 TRP HE1 H 10.238 0.001 1 3 1 1 TRP HE3 H 7.503 0.002 1 4 1 1 TRP HZ2 H 7.236 0.008 1 5 1 1 TRP HZ3 H 7.153 0.001 1 6 1 1 TRP HH2 H 7.571 0.001 1 7 1 1 TRP C C 171.440 . 1 8 1 1 TRP CA C 55.884 . 1 9 1 1 TRP CB C 29.750 . 1 10 1 1 TRP NE1 N 131.719 . 1 11 2 2 GLY H H 8.889 0.004 1 12 2 2 GLY HA2 H 4.800 . 2 13 2 2 GLY HA3 H 4.021 0.005 2 14 2 2 GLY C C 173.422 0.001 1 15 2 2 GLY CA C 44.226 0.062 1 16 2 2 GLY N N 106.453 0.0 1 17 3 3 CYS H H 8.718 0.004 1 18 3 3 CYS HA H 5.576 0.007 1 19 3 3 CYS HB2 H 3.218 0.012 2 20 3 3 CYS HB3 H 2.766 0.008 2 21 3 3 CYS C C 172.472 0.031 1 22 3 3 CYS CA C 53.051 0.004 1 23 3 3 CYS CB C 35.879 0.026 1 24 3 3 CYS N N 121.846 0.003 1 25 4 4 VAL H H 8.505 0.003 1 26 4 4 VAL HA H 4.307 0.008 1 27 4 4 VAL HB H 1.975 0.012 1 28 4 4 VAL HG1 H 0.811 0.01 1 29 4 4 VAL C C 175.113 0.02 1 30 4 4 VAL CA C 61.759 0.052 1 31 4 4 VAL CB C 33.272 0.021 1 32 4 4 VAL CG1 C 20.820 0.001 1 33 4 4 VAL N N 128.216 0.003 1 34 5 5 CYS H H 8.797 0.008 1 35 5 5 CYS HA H 5.643 0.016 1 36 5 5 CYS HB2 H 3.139 0.013 2 37 5 5 CYS HB3 H 2.505 0.013 2 38 5 5 CYS C C 175.810 0.007 1 39 5 5 CYS CA C 52.632 0.035 1 40 5 5 CYS CB C 35.660 0.013 1 41 5 5 CYS N N 123.859 0.031 1 42 6 6 SER H H 8.000 0.002 1 43 6 6 SER HA H 4.402 0.009 1 44 6 6 SER HB2 H 3.762 0.003 2 45 6 6 SER HB3 H 3.137 0.006 2 46 6 6 SER CA C 59.698 0.013 1 47 6 6 SER CB C 63.260 0.031 1 48 6 6 SER N N 121.242 0.007 1 49 7 7 GLY H H 8.402 0.003 1 50 7 7 GLY HA2 H 4.356 0.008 2 51 7 7 GLY HA3 H 3.654 0.008 2 52 7 7 GLY C C 173.414 . 1 53 7 7 GLY CA C 45.172 0.038 1 54 7 7 GLY N N 112.830 0.013 1 55 8 8 SER H H 7.918 0.003 1 56 8 8 SER HA H 4.595 0.012 1 57 8 8 SER HB2 H 4.335 0.017 2 58 8 8 SER HB3 H 4.036 0.008 2 59 8 8 SER C C 175.005 0.033 1 60 8 8 SER CA C 57.640 0.044 1 61 8 8 SER CB C 65.698 0.05 1 62 8 8 SER N N 116.380 0.079 1 63 9 9 THR H H 8.886 0.009 1 64 9 9 THR HA H 4.554 0.002 1 65 9 9 THR HB H 3.651 0.001 1 66 9 9 THR HG2 H 1.322 0.023 1 67 9 9 THR C C 175.766 . 1 68 9 9 THR CA C 65.528 . 1 69 9 9 THR CB C 68.710 0.008 1 70 9 9 THR CG2 C 22.364 . 1 71 9 9 THR N N 117.944 0.0 1 72 10 10 ALA H H 8.134 0.006 1 73 10 10 ALA HA H 4.066 0.008 1 74 10 10 ALA HB H 1.361 0.017 1 75 10 10 ALA C C 181.214 0.042 1 76 10 10 ALA CA C 55.332 0.013 1 77 10 10 ALA CB C 17.942 0.029 1 78 10 10 ALA N N 124.172 0.007 1 79 11 11 VAL H H 7.582 0.003 1 80 11 11 VAL HA H 3.555 0.017 1 81 11 11 VAL HB H 2.318 0.023 1 82 11 11 VAL HG1 H 1.043 0.013 2 83 11 11 VAL HG2 H 0.916 0.01 2 84 11 11 VAL C C 178.214 0.006 1 85 11 11 VAL CA C 66.651 0.061 1 86 11 11 VAL CB C 31.471 0.022 1 87 11 11 VAL CG1 C 22.860 0.001 2 88 11 11 VAL CG2 C 21.309 0.001 2 89 11 11 VAL N N 120.032 0.002 1 90 12 12 ALA H H 8.778 0.002 1 91 12 12 ALA HB H 2.066 0.003 1 92 12 12 ALA C C 176.879 0.013 1 93 12 12 ALA CA C 72.252 . 1 94 12 12 ALA CB C 28.680 0.019 1 95 12 12 ALA N N 131.056 0.005 1 96 13 13 ASN H H 8.631 0.009 1 97 13 13 ASN HA H 4.535 0.014 1 98 13 13 ASN HB2 H 2.897 0.012 1 99 13 13 ASN HD21 H 6.975 0.004 1 100 13 13 ASN HD22 H 7.637 0.003 1 101 13 13 ASN C C 177.488 . 1 102 13 13 ASN CA C 55.558 0.019 1 103 13 13 ASN CB C 37.579 0.006 1 104 13 13 ASN N N 114.650 0.002 1 105 13 13 ASN ND2 N 111.881 0.0 1 106 14 14 SER H H 7.775 0.002 1 107 14 14 SER HA H 4.203 0.019 1 108 14 14 SER HB2 H 3.762 0.013 1 109 14 14 SER C C 174.404 0.024 1 110 14 14 SER CA C 60.938 0.029 1 111 14 14 SER CB C 62.479 0.014 1 112 14 14 SER N N 117.615 0.002 1 113 15 15 HIS H H 7.103 0.014 1 114 15 15 HIS HA H 4.319 0.012 1 115 15 15 HIS HB2 H 3.069 0.022 2 116 15 15 HIS HB3 H 2.915 0.016 2 117 15 15 HIS HD2 H 6.976 . 1 118 15 15 HIS HE1 H 7.519 . 1 119 15 15 HIS C C 172.699 0.016 1 120 15 15 HIS CA C 57.646 0.04 1 121 15 15 HIS CB C 31.142 0.044 1 122 15 15 HIS N N 118.005 0.024 1 123 16 16 ASN H H 7.296 0.007 1 124 16 16 ASN HD21 H 6.714 . 1 125 16 16 ASN HD22 H 8.508 . 1 126 16 16 ASN C C 172.460 0.04 1 127 16 16 ASN CA C 68.563 0.009 1 128 16 16 ASN CB C 45.131 0.062 1 129 16 16 ASN N N 128.931 0.0 1 130 16 16 ASN ND2 N 118.465 . 1 131 17 17 ALA H H 9.214 0.005 1 132 17 17 ALA HA H 4.881 0.009 1 133 17 17 ALA HB H 1.349 0.004 1 134 17 17 ALA C C 177.573 0.038 1 135 17 17 ALA CA C 51.663 0.058 1 136 17 17 ALA CB C 20.343 0.022 1 137 17 17 ALA N N 129.781 0.002 1 138 18 18 GLY H H 8.781 0.004 1 139 18 18 GLY HA2 H 4.504 0.006 2 140 18 18 GLY HA3 H 3.872 0.005 2 141 18 18 GLY C C 173.280 . 1 142 18 18 GLY CA C 45.830 0.0 1 143 18 18 GLY N N 110.054 0.0 1 144 19 19 PRO C C 175.958 . 1 145 19 19 PRO CA C 63.862 . 1 146 19 19 PRO CB C 31.204 . 1 147 20 20 ALA H H 8.166 0.002 1 148 20 20 ALA HA H 3.917 0.015 1 149 20 20 ALA HB H 0.806 0.004 1 150 20 20 ALA C C 176.937 0.0 1 151 20 20 ALA CA C 52.389 0.025 1 152 20 20 ALA CB C 18.399 0.004 1 153 20 20 ALA N N 119.859 0.003 1 154 21 21 TYR H H 7.597 0.003 1 155 21 21 TYR HA H 5.047 0.011 1 156 21 21 TYR HB2 H 3.045 0.013 2 157 21 21 TYR HB3 H 2.982 0.002 2 158 21 21 TYR HD1 H 7.094 0.002 1 159 21 21 TYR HD2 H 7.094 0.002 1 160 21 21 TYR HE1 H 6.818 0.003 1 161 21 21 TYR HE2 H 6.818 0.003 1 162 21 21 TYR C C 174.607 0.036 1 163 21 21 TYR CA C 56.831 0.028 1 164 21 21 TYR CB C 42.990 0.011 1 165 21 21 TYR N N 114.011 0.004 1 166 22 22 CYS H H 9.014 0.002 1 167 22 22 CYS HA H 4.714 0.018 1 168 22 22 CYS HB2 H 3.278 0.019 2 169 22 22 CYS HB3 H 2.739 0.012 2 170 22 22 CYS C C 173.340 0.012 1 171 22 22 CYS CA C 58.381 0.002 1 172 22 22 CYS CB C 31.819 0.026 1 173 22 22 CYS N N 121.215 0.0 1 174 23 23 VAL H H 8.651 0.003 1 175 23 23 VAL HA H 4.314 0.006 1 176 23 23 VAL HB H 2.448 0.017 1 177 23 23 VAL HG1 H 1.030 0.01 2 178 23 23 VAL HG2 H 0.865 0.009 2 179 23 23 VAL C C 174.773 0.022 1 180 23 23 VAL CA C 61.972 0.031 1 181 23 23 VAL CB C 35.141 0.003 1 182 23 23 VAL CG1 C 21.771 . 2 183 23 23 VAL CG2 C 20.995 0.005 2 184 23 23 VAL N N 125.616 0.007 1 185 24 24 GLY H H 8.807 0.005 1 186 24 24 GLY HA2 H 3.150 0.022 2 187 24 24 GLY HA3 H 5.059 0.007 2 188 24 24 GLY C C 172.084 0.022 1 189 24 24 GLY CA C 43.553 0.017 1 190 24 24 GLY N N 113.918 0.0 1 191 25 25 TYR H H 8.910 0.005 1 192 25 25 TYR HA H 4.684 0.021 1 193 25 25 TYR HB2 H 2.202 0.023 1 194 25 25 TYR HD1 H 7.033 0.002 1 195 25 25 TYR HD2 H 7.033 0.002 1 196 25 25 TYR HE1 H 6.777 0.004 1 197 25 25 TYR HE2 H 6.777 0.004 1 198 25 25 TYR C C 176.627 . 1 199 25 25 TYR CA C 57.390 0.0 1 200 25 25 TYR CB C 40.089 0.001 1 201 25 25 TYR N N 125.128 0.005 1 202 26 26 CYS HA H 5.267 0.002 1 203 26 26 CYS HB2 H 3.515 0.001 2 204 26 26 CYS HB3 H 3.584 0.001 2 205 28 28 ASN HA H 4.948 0.003 1 206 28 28 ASN HB2 H 2.926 . 2 207 28 28 ASN HB3 H 2.722 0.003 2 208 28 28 ASN HD21 H 6.904 0.002 1 209 28 28 ASN HD22 H 7.593 0.002 1 210 28 28 ASN C C 176.041 . 1 211 28 28 ASN CA C 52.160 . 1 212 28 28 ASN CB C 37.729 0.001 1 213 28 28 ASN ND2 N 112.899 0.009 1 214 29 29 ASN H H 7.978 0.003 1 215 29 29 ASN HA H 4.587 0.009 1 216 29 29 ASN HB2 H 2.803 0.01 2 217 29 29 ASN HB3 H 2.928 0.008 2 218 29 29 ASN HD21 H 6.856 0.003 1 219 29 29 ASN HD22 H 7.378 0.002 1 220 29 29 ASN C C 175.342 0.018 1 221 29 29 ASN CA C 54.999 0.05 1 222 29 29 ASN CB C 39.999 0.02 1 223 29 29 ASN N N 115.765 0.005 1 224 29 29 ASN ND2 N 115.212 0.01 1 225 30 30 GLY H H 8.516 0.003 1 226 30 30 GLY HA2 H 3.779 0.005 2 227 30 30 GLY HA3 H 4.377 0.005 2 228 30 30 GLY C C 173.711 0.024 1 229 30 30 GLY CA C 44.181 0.025 1 230 30 30 GLY N N 109.894 0.0 1 231 31 31 VAL H H 8.204 0.004 1 232 31 31 VAL HA H 3.511 0.006 1 233 31 31 VAL HB H 1.988 0.009 1 234 31 31 VAL HG1 H 0.935 0.014 1 235 31 31 VAL C C 176.764 0.018 1 236 31 31 VAL CA C 65.470 0.074 1 237 31 31 VAL CB C 32.102 0.029 1 238 31 31 VAL CG1 C 21.711 0.002 1 239 31 31 VAL N N 118.758 0.0 1 240 32 32 VAL H H 8.066 0.003 1 241 32 32 VAL HA H 3.633 0.008 1 242 32 32 VAL HB H 2.001 0.009 1 243 32 32 VAL HG1 H 0.994 0.036 2 244 32 32 VAL HG2 H 0.888 0.007 2 245 32 32 VAL C C 179.862 0.016 1 246 32 32 VAL CA C 66.872 0.024 1 247 32 32 VAL CB C 30.690 0.018 1 248 32 32 VAL CG1 C 22.830 0.0 2 249 32 32 VAL CG2 C 21.060 0.0 2 250 32 32 VAL N N 122.172 0.002 1 251 33 33 THR H H 7.940 0.002 1 252 33 33 THR HA H 3.850 0.007 1 253 33 33 THR HB H 3.705 0.01 1 254 33 33 THR HG2 H 1.033 0.011 1 255 33 33 THR C C 173.137 . 1 256 33 33 THR CA C 67.222 0.022 1 257 33 33 THR CB C 68.410 0.054 1 258 33 33 THR CG2 C 21.288 0.002 1 259 33 33 THR N N 118.888 0.003 1 260 34 34 ARG H H 8.778 0.004 1 261 34 34 ARG HB2 H 2.298 0.011 2 262 34 34 ARG HB3 H 2.011 0.002 2 263 34 34 ARG HG2 H 1.914 0.017 2 264 34 34 ARG HG3 H 1.271 0.005 2 265 34 34 ARG HD2 H 3.206 0.008 2 266 34 34 ARG HD3 H 3.141 0.01 2 267 34 34 ARG C C 175.366 0.006 1 268 34 34 ARG CA C 74.477 0.076 1 269 34 34 ARG CB C 35.110 0.013 1 270 34 34 ARG CG C 25.731 0.0 1 271 34 34 ARG CD C 43.044 0.026 1 272 34 34 ARG N N 130.011 0.0 1 273 35 35 ASN H H 8.530 0.004 1 274 35 35 ASN HA H 4.350 0.005 1 275 35 35 ASN HB2 H 2.886 0.01 2 276 35 35 ASN HB3 H 2.780 0.01 2 277 35 35 ASN HD21 H 7.650 0.003 1 278 35 35 ASN HD22 H 7.005 0.004 1 279 35 35 ASN C C 177.375 0.004 1 280 35 35 ASN CA C 55.459 0.022 1 281 35 35 ASN CB C 37.372 0.025 1 282 35 35 ASN N N 115.856 0.021 1 283 35 35 ASN ND2 N 112.396 0.005 1 284 36 36 ALA H H 8.128 0.002 1 285 36 36 ALA HA H 4.161 0.01 1 286 36 36 ALA HB H 1.504 0.005 1 287 36 36 ALA C C 180.441 0.01 1 288 36 36 ALA CA C 55.491 0.002 1 289 36 36 ALA CB C 17.410 0.0 1 290 36 36 ALA N N 126.943 0.002 1 291 37 37 ASN H H 8.379 0.003 1 292 37 37 ASN HA H 4.251 0.011 1 293 37 37 ASN HB2 H 3.008 0.008 2 294 37 37 ASN HB3 H 2.518 0.011 2 295 37 37 ASN HD21 H 6.132 0.004 1 296 37 37 ASN HD22 H 6.376 0.004 1 297 37 37 ASN C C 177.053 0.004 1 298 37 37 ASN CA C 55.210 0.0 1 299 37 37 ASN CB C 36.739 0.019 1 300 37 37 ASN N N 118.457 0.004 1 301 37 37 ASN ND2 N 107.713 0.0 1 302 38 38 ALA H H 7.709 0.004 1 303 38 38 ALA HA H 3.697 0.01 1 304 38 38 ALA HB H 1.522 0.008 1 305 38 38 ALA C C 179.077 0.009 1 306 38 38 ALA CA C 55.190 0.001 1 307 38 38 ALA CB C 17.998 0.031 1 308 38 38 ALA N N 123.433 0.005 1 309 39 39 ASN H H 8.099 0.003 1 310 39 39 ASN HA H 4.402 0.013 1 311 39 39 ASN HB2 H 2.825 0.008 1 312 39 39 ASN HD21 H 6.939 0.002 1 313 39 39 ASN HD22 H 7.571 0.002 1 314 39 39 ASN C C 177.906 0.024 1 315 39 39 ASN CA C 56.420 0.028 1 316 39 39 ASN CB C 38.612 0.021 1 317 39 39 ASN N N 117.945 0.003 1 318 39 39 ASN ND2 N 113.968 . 1 319 40 40 VAL H H 7.973 0.004 1 320 40 40 VAL HA H 3.591 0.01 1 321 40 40 VAL HB H 2.087 0.013 1 322 40 40 VAL HG1 H 1.079 0.006 2 323 40 40 VAL HG2 H 0.884 0.006 2 324 40 40 VAL C C 178.521 0.018 1 325 40 40 VAL CA C 65.989 0.044 1 326 40 40 VAL CB C 31.502 0.056 1 327 40 40 VAL CG1 C 22.840 0.0 2 328 40 40 VAL CG2 C 21.259 0.001 2 329 40 40 VAL N N 121.679 0.008 1 330 41 41 ALA H H 7.726 0.002 1 331 41 41 ALA HA H 3.668 0.011 1 332 41 41 ALA HB H 1.257 0.005 1 333 41 41 ALA C C 177.990 0.012 1 334 41 41 ALA CA C 55.229 0.041 1 335 41 41 ALA CB C 19.001 0.023 1 336 41 41 ALA N N 120.583 0.002 1 337 42 42 LYS H H 8.790 0.005 1 338 42 42 LYS HB2 H 2.394 0.005 2 339 42 42 LYS HB3 H 2.105 0.008 2 340 42 42 LYS HG2 H 1.081 0.003 1 341 42 42 LYS HD2 H 1.748 0.008 1 342 42 42 LYS HE2 H 2.983 0.003 1 343 42 42 LYS C C 175.193 . 1 344 42 42 LYS CA C 75.496 0.073 1 345 42 42 LYS CB C 39.429 0.025 1 346 42 42 LYS CG C 23.032 . 1 347 42 42 LYS CD C 28.889 0.0 1 348 42 42 LYS CE C 42.254 0.0 1 349 42 42 LYS N N 123.860 0.013 1 350 43 43 THR H H 7.051 0.003 1 351 43 43 THR HA H 4.251 0.02 1 352 43 43 THR HB H 4.443 0.008 1 353 43 43 THR HG2 H 1.173 0.015 1 354 43 43 THR C C 173.645 0.03 1 355 43 43 THR CA C 61.884 0.014 1 356 43 43 THR CB C 69.224 0.043 1 357 43 43 THR CG2 C 21.870 0.0 1 358 43 43 THR N N 105.266 0.005 1 359 44 44 ALA H H 7.155 0.003 1 360 44 44 ALA HA H 3.886 0.002 1 361 44 44 ALA HB H 1.269 0.002 1 362 44 44 ALA C C 182.761 . 1 363 44 44 ALA CA C 54.926 . 1 364 44 44 ALA CB C 18.715 0.064 1 365 44 44 ALA N N 132.531 0.003 1 stop_ save_