data_19970 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of NKR-5-3B ; _BMRB_accession_number 19970 _BMRB_flat_file_name bmr19970.str _Entry_type original _Submission_date 2014-05-13 _Accession_date 2014-05-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of a circular bacteriocin from Enterococcus faecium' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rosengren 'K. Johan' . . 2 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 263 "13C chemical shifts" 154 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-11 original BMRB . stop_ _Original_release_date 2015-05-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification, Characterization, and Three-Dimensional Structure of the Novel Circular Bacteriocin, Enterocin NKR-5-3B, from Enterococcus faecium ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Himeno Kohei . . 2 Rosengren 'K. Johan' . . 3 Inoue Tomoko . . 4 Perez Rodney H. . 5 Colgrave Michelle L. . 6 Lee 'Han Siean' . . 7 Fujita Koji . . 8 Ishibashi Naoki . . 9 Zendo Takeshi . . 10 Wilaipun Pongtep . . 11 Nakayama Jiro . . 12 Leelawatcharamas Vichien . . 13 Jikuya Hiroyuki . . 14 Craik David J. . 15 Sonomoto Kenji . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enterocin NKR-5-3B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Enterocin NKR-5-3B' $NKR-5-3B 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_NKR-5-3B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NKR-5-3B _Molecular_mass 6340.563 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; LTANLGISSYAAKKVIDIIN TGSAVATIIALVTAVVGGGL ITAGIVATAKSLIKKYGAKY AAAW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 THR 3 3 ALA 4 4 ASN 5 5 LEU 6 6 GLY 7 7 ILE 8 8 SER 9 9 SER 10 10 TYR 11 11 ALA 12 12 ALA 13 13 LYS 14 14 LYS 15 15 VAL 16 16 ILE 17 17 ASP 18 18 ILE 19 19 ILE 20 20 ASN 21 21 THR 22 22 GLY 23 23 SER 24 24 ALA 25 25 VAL 26 26 ALA 27 27 THR 28 28 ILE 29 29 ILE 30 30 ALA 31 31 LEU 32 32 VAL 33 33 THR 34 34 ALA 35 35 VAL 36 36 VAL 37 37 GLY 38 38 GLY 39 39 GLY 40 40 LEU 41 41 ILE 42 42 THR 43 43 ALA 44 44 GLY 45 45 ILE 46 46 VAL 47 47 ALA 48 48 THR 49 49 ALA 50 50 LYS 51 51 SER 52 52 LEU 53 53 ILE 54 54 LYS 55 55 LYS 56 56 TYR 57 57 GLY 58 58 ALA 59 59 LYS 60 60 TYR 61 61 ALA 62 62 ALA 63 63 ALA 64 64 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MP8 "Nmr Structure Of Nkr-5-3b" 100.00 64 100.00 100.00 5.48e-31 DBJ BAT21392 "enterocin NKR-5-3B precursor peptide [Enterococcus faecium]" 100.00 87 100.00 100.00 4.45e-31 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 $NKR-5-3B firmicutes 1351 Bacteria . Enterococcus faecalis NKR-5-3 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 $NKR-5-3B 'purified from the natural source' . . . . . 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 $NKR-5-3B 6 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NKR-5-3B 6 mg/mL 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 900 _Details 'equipped with cryoprobe.' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with cryoprobe.' save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 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-1H NOESY' '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 'Enterocin NKR-5-3B' _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 LEU HA H 3.762 0.000 . 2 1 1 LEU HB2 H 2.353 0.000 . 3 1 1 LEU HB3 H 1.340 0.000 . 4 1 1 LEU HG H 2.248 0.000 . 5 1 1 LEU HD1 H 0.972 0.000 . 6 1 1 LEU HD2 H 0.972 0.000 . 7 1 1 LEU H H 8.234 0.000 . 8 1 1 LEU CA C 58.430 0.000 . 9 1 1 LEU CB C 42.712 0.000 . 10 1 1 LEU CG C 26.485 0.000 . 11 1 1 LEU CD1 C 23.950 0.000 . 12 1 1 LEU CD2 C 24.045 0.000 . 13 1 1 LEU N N 120.532 0.000 . 14 2 2 THR H H 8.060 0.000 . 15 2 2 THR HA H 4.049 0.000 . 16 2 2 THR HB H 4.017 0.000 . 17 2 2 THR HG2 H 1.185 0.000 . 18 2 2 THR CA C 66.547 0.000 . 19 2 2 THR CB C 69.100 0.000 . 20 2 2 THR CG2 C 21.160 0.000 . 21 2 2 THR N N 116.456 0.000 . 22 3 3 ALA H H 7.837 0.000 . 23 3 3 ALA HA H 4.000 0.000 . 24 3 3 ALA HB H 1.274 0.000 . 25 3 3 ALA CA C 54.475 0.000 . 26 3 3 ALA CB C 18.491 0.000 . 27 3 3 ALA N N 122.290 0.000 . 28 4 4 ASN H H 7.829 0.000 . 29 4 4 ASN HA H 4.324 0.000 . 30 4 4 ASN HB2 H 1.811 0.000 . 31 4 4 ASN HB3 H 1.449 0.000 . 32 4 4 ASN HD21 H 6.504 0.000 . 33 4 4 ASN HD22 H 6.077 0.000 . 34 4 4 ASN CA C 55.455 0.000 . 35 4 4 ASN CB C 39.211 0.014 . 36 4 4 ASN N N 112.450 0.000 . 37 4 4 ASN ND2 N 113.621 0.000 . 38 5 5 LEU H H 8.046 0.000 . 39 5 5 LEU HA H 4.595 0.000 . 40 5 5 LEU HB2 H 1.781 0.000 . 41 5 5 LEU HB3 H 1.637 0.000 . 42 5 5 LEU HG H 1.572 0.000 . 43 5 5 LEU CA C 54.292 0.000 . 44 5 5 LEU CB C 43.962 0.000 . 45 5 5 LEU CG C 27.675 0.000 . 46 5 5 LEU N N 115.686 0.000 . 47 6 6 GLY H H 7.482 0.000 . 48 6 6 GLY HA2 H 3.963 0.000 . 49 6 6 GLY HA3 H 3.888 0.000 . 50 6 6 GLY CA C 46.268 0.000 . 51 6 6 GLY N N 107.089 0.000 . 52 7 7 ILE H H 6.382 0.000 . 53 7 7 ILE HA H 4.428 0.000 . 54 7 7 ILE HB H 1.922 0.000 . 55 7 7 ILE HG12 H 1.399 0.000 . 56 7 7 ILE HG13 H 0.859 0.000 . 57 7 7 ILE HG2 H 0.817 0.000 . 58 7 7 ILE HD1 H 0.725 0.000 . 59 7 7 ILE CA C 59.747 0.000 . 60 7 7 ILE CB C 39.255 0.000 . 61 7 7 ILE CG1 C 26.290 0.000 . 62 7 7 ILE CG2 C 18.486 0.000 . 63 7 7 ILE CD1 C 12.560 0.000 . 64 7 7 ILE N N 111.337 0.000 . 65 8 8 SER H H 8.781 0.000 . 66 8 8 SER HA H 4.376 0.000 . 67 8 8 SER HB2 H 4.368 0.000 . 68 8 8 SER HB3 H 4.134 0.000 . 69 8 8 SER CA C 57.769 0.000 . 70 8 8 SER CB C 64.667 0.000 . 71 8 8 SER N N 118.530 0.000 . 72 9 9 SER H H 9.035 0.000 . 73 9 9 SER HA H 4.134 0.000 . 74 9 9 SER HB2 H 3.898 0.000 . 75 9 9 SER HB3 H 3.898 0.000 . 76 9 9 SER CA C 61.481 0.000 . 77 9 9 SER CB C 62.076 0.000 . 78 9 9 SER N N 116.970 0.000 . 79 10 10 TYR H H 7.965 0.000 . 80 10 10 TYR HA H 4.224 0.000 . 81 10 10 TYR HB2 H 3.141 0.000 . 82 10 10 TYR HB3 H 2.933 0.000 . 83 10 10 TYR CA C 60.504 0.000 . 84 10 10 TYR CB C 38.231 0.003 . 85 10 10 TYR N N 121.921 0.000 . 86 11 11 ALA H H 7.881 0.000 . 87 11 11 ALA HA H 3.795 0.000 . 88 11 11 ALA HB H 1.413 0.000 . 89 11 11 ALA CA C 54.671 0.000 . 90 11 11 ALA CB C 18.295 0.000 . 91 11 11 ALA N N 123.000 0.000 . 92 12 12 ALA H H 8.850 0.000 . 93 12 12 ALA HA H 3.742 0.000 . 94 12 12 ALA HB H 1.504 0.000 . 95 12 12 ALA CA C 55.495 0.000 . 96 12 12 ALA CB C 19.467 0.000 . 97 12 12 ALA N N 118.193 0.000 . 98 13 13 LYS H H 7.710 0.000 . 99 13 13 LYS HA H 3.818 0.000 . 100 13 13 LYS HB2 H 1.914 0.000 . 101 13 13 LYS HB3 H 1.888 0.000 . 102 13 13 LYS HG2 H 1.515 0.000 . 103 13 13 LYS HG3 H 1.420 0.000 . 104 13 13 LYS HD2 H 1.660 0.000 . 105 13 13 LYS HD3 H 1.660 0.000 . 106 13 13 LYS HE2 H 2.966 0.000 . 107 13 13 LYS HE3 H 2.966 0.000 . 108 13 13 LYS CA C 59.718 0.000 . 109 13 13 LYS CB C 31.801 0.000 . 110 13 13 LYS CG C 25.176 0.000 . 111 13 13 LYS CD C 28.769 0.000 . 112 13 13 LYS CE C 42.056 0.000 . 113 13 13 LYS N N 117.100 0.000 . 114 14 14 LYS H H 7.231 0.000 . 115 14 14 LYS HA H 4.072 0.000 . 116 14 14 LYS HB2 H 1.906 0.000 . 117 14 14 LYS HB3 H 1.788 0.000 . 118 14 14 LYS HG2 H 1.436 0.000 . 119 14 14 LYS HG3 H 1.357 0.000 . 120 14 14 LYS HD2 H 1.602 0.000 . 121 14 14 LYS HD3 H 1.602 0.000 . 122 14 14 LYS HE2 H 2.844 0.000 . 123 14 14 LYS HE3 H 2.844 0.000 . 124 14 14 LYS CA C 58.934 0.000 . 125 14 14 LYS CB C 32.012 0.005 . 126 14 14 LYS CG C 24.820 0.006 . 127 14 14 LYS CD C 28.775 0.000 . 128 14 14 LYS CE C 41.575 0.000 . 129 14 14 LYS N N 118.122 0.000 . 130 15 15 VAL H H 8.475 0.000 . 131 15 15 VAL HA H 3.511 0.000 . 132 15 15 VAL HB H 2.226 0.000 . 133 15 15 VAL CA C 67.146 0.000 . 134 15 15 VAL CB C 31.031 0.000 . 135 15 15 VAL N N 118.330 0.000 . 136 16 16 ILE H H 8.284 0.000 . 137 16 16 ILE HA H 3.707 0.000 . 138 16 16 ILE HB H 2.354 0.000 . 139 16 16 ILE HG12 H 2.016 0.000 . 140 16 16 ILE HG13 H 1.328 0.000 . 141 16 16 ILE HD1 H 0.720 0.000 . 142 16 16 ILE CA C 61.958 0.000 . 143 16 16 ILE CB C 34.576 0.000 . 144 16 16 ILE CG1 C 27.194 0.011 . 145 16 16 ILE CD1 C 10.767 0.000 . 146 16 16 ILE N N 119.959 0.000 . 147 17 17 ASP H H 8.182 0.000 . 148 17 17 ASP HA H 4.416 0.000 . 149 17 17 ASP HB2 H 2.864 0.000 . 150 17 17 ASP HB3 H 2.630 0.000 . 151 17 17 ASP CA C 57.616 0.000 . 152 17 17 ASP CB C 39.799 0.000 . 153 17 17 ASP N N 120.393 0.000 . 154 18 18 ILE H H 7.852 0.000 . 155 18 18 ILE HA H 3.695 0.000 . 156 18 18 ILE HB H 1.950 0.000 . 157 18 18 ILE HG12 H 1.896 0.000 . 158 18 18 ILE HG13 H 1.046 0.000 . 159 18 18 ILE CA C 65.023 0.000 . 160 18 18 ILE CB C 38.131 0.000 . 161 18 18 ILE CG1 C 29.274 0.000 . 162 18 18 ILE N N 120.680 0.000 . 163 19 19 ILE H H 8.580 0.000 . 164 19 19 ILE HA H 3.582 0.000 . 165 19 19 ILE HB H 1.946 0.000 . 166 19 19 ILE CA C 65.804 0.000 . 167 19 19 ILE CB C 38.225 0.000 . 168 19 19 ILE N N 121.940 0.000 . 169 20 20 ASN H H 8.689 0.000 . 170 20 20 ASN HA H 4.705 0.000 . 171 20 20 ASN HB2 H 3.006 0.000 . 172 20 20 ASN HB3 H 2.896 0.000 . 173 20 20 ASN HD21 H 6.367 0.000 . 174 20 20 ASN HD22 H 7.798 0.000 . 175 20 20 ASN CA C 53.723 0.000 . 176 20 20 ASN CB C 38.362 0.000 . 177 20 20 ASN N N 116.595 0.000 . 178 20 20 ASN ND2 N 109.477 0.000 . 179 21 21 THR H H 7.729 0.000 . 180 21 21 THR HA H 4.354 0.000 . 181 21 21 THR HB H 4.344 0.000 . 182 21 21 THR HG2 H 1.425 0.000 . 183 21 21 THR CA C 62.862 0.000 . 184 21 21 THR CB C 68.649 0.000 . 185 21 21 THR CG2 C 21.241 0.000 . 186 21 21 THR N N 109.614 0.000 . 187 22 22 GLY H H 8.002 0.000 . 188 22 22 GLY HA2 H 4.142 0.000 . 189 22 22 GLY HA3 H 3.858 0.000 . 190 22 22 GLY CA C 45.435 0.000 . 191 22 22 GLY N N 108.106 0.000 . 192 23 23 SER H H 7.731 0.000 . 193 23 23 SER HA H 4.410 0.000 . 194 23 23 SER HB2 H 3.882 0.000 . 195 23 23 SER HB3 H 3.656 0.000 . 196 23 23 SER CA C 58.798 0.000 . 197 23 23 SER CB C 64.226 0.000 . 198 23 23 SER N N 114.655 0.000 . 199 24 24 ALA H H 8.307 0.000 . 200 24 24 ALA HA H 4.403 0.000 . 201 24 24 ALA HB H 1.552 0.000 . 202 24 24 ALA CA C 51.786 0.000 . 203 24 24 ALA CB C 18.838 0.000 . 204 24 24 ALA N N 123.575 0.000 . 205 25 25 VAL H H 8.765 0.000 . 206 25 25 VAL HA H 3.535 0.000 . 207 25 25 VAL HB H 2.108 0.000 . 208 25 25 VAL CA C 67.541 0.000 . 209 25 25 VAL CB C 31.398 0.000 . 210 25 25 VAL N N 123.752 0.000 . 211 26 26 ALA H H 8.878 0.000 . 212 26 26 ALA HA H 4.075 0.000 . 213 26 26 ALA HB H 1.447 0.000 . 214 26 26 ALA CA C 55.434 0.000 . 215 26 26 ALA CB C 17.955 0.000 . 216 26 26 ALA N N 119.677 0.000 . 217 27 27 THR H H 7.050 0.000 . 218 27 27 THR HA H 4.053 0.000 . 219 27 27 THR HB H 4.353 0.000 . 220 27 27 THR HG2 H 1.306 0.000 . 221 27 27 THR CA C 65.692 0.000 . 222 27 27 THR CB C 71.464 0.000 . 223 27 27 THR CG2 C 22.035 0.000 . 224 27 27 THR N N 115.054 0.000 . 225 28 28 ILE H H 8.104 0.000 . 226 28 28 ILE HA H 3.409 0.000 . 227 28 28 ILE HB H 2.107 0.000 . 228 28 28 ILE CA C 65.837 0.000 . 229 28 28 ILE CB C 37.889 0.000 . 230 28 28 ILE N N 121.603 0.000 . 231 29 29 ILE H H 8.635 0.000 . 232 29 29 ILE HA H 3.499 0.000 . 233 29 29 ILE HB H 1.907 0.000 . 234 29 29 ILE HG12 H 1.703 0.000 . 235 29 29 ILE HG13 H 1.068 0.000 . 236 29 29 ILE CA C 65.191 0.000 . 237 29 29 ILE CB C 37.279 0.000 . 238 29 29 ILE CG1 C 29.267 0.000 . 239 29 29 ILE N N 117.537 0.000 . 240 30 30 ALA H H 7.629 0.000 . 241 30 30 ALA HA H 4.207 0.000 . 242 30 30 ALA HB H 1.585 0.000 . 243 30 30 ALA CA C 55.455 0.000 . 244 30 30 ALA CB C 17.955 0.000 . 245 30 30 ALA N N 123.800 0.000 . 246 31 31 LEU H H 8.411 0.000 . 247 31 31 LEU HA H 4.197 0.000 . 248 31 31 LEU HB2 H 2.038 0.000 . 249 31 31 LEU HB3 H 1.421 0.000 . 250 31 31 LEU HG H 1.953 0.000 . 251 31 31 LEU CA C 57.767 0.000 . 252 31 31 LEU CB C 42.806 0.000 . 253 31 31 LEU CG C 26.770 0.000 . 254 31 31 LEU N N 113.920 0.000 . 255 32 32 VAL H H 8.938 0.000 . 256 32 32 VAL HA H 3.853 0.000 . 257 32 32 VAL HB H 2.307 0.000 . 258 32 32 VAL CA C 65.382 0.000 . 259 32 32 VAL CB C 31.002 0.000 . 260 32 32 VAL N N 115.486 0.000 . 261 33 33 THR H H 8.104 0.000 . 262 33 33 THR HA H 3.979 0.000 . 263 33 33 THR HG2 H 1.236 0.000 . 264 33 33 THR CA C 66.186 0.000 . 265 33 33 THR CG2 C 20.834 0.000 . 266 33 33 THR N N 118.639 0.000 . 267 34 34 ALA H H 7.180 0.000 . 268 34 34 ALA HA H 4.219 0.000 . 269 34 34 ALA HB H 1.533 0.000 . 270 34 34 ALA CA C 54.048 0.000 . 271 34 34 ALA CB C 18.409 0.000 . 272 34 34 ALA N N 121.472 0.000 . 273 35 35 VAL H H 7.535 0.000 . 274 35 35 VAL HA H 4.048 0.000 . 275 35 35 VAL HB H 2.169 0.000 . 276 35 35 VAL CA C 64.188 0.000 . 277 35 35 VAL CB C 33.152 0.000 . 278 35 35 VAL N N 115.952 0.000 . 279 36 36 VAL H H 7.930 0.000 . 280 36 36 VAL HA H 4.451 0.000 . 281 36 36 VAL HB H 2.369 0.000 . 282 36 36 VAL CA C 61.326 0.000 . 283 36 36 VAL CB C 33.152 0.000 . 284 36 36 VAL N N 111.440 0.000 . 285 37 37 GLY H H 7.995 0.000 . 286 37 37 GLY HA2 H 4.353 0.000 . 287 37 37 GLY HA3 H 4.022 0.000 . 288 37 37 GLY CA C 44.316 0.000 . 289 37 37 GLY N N 111.118 0.000 . 290 38 38 GLY H H 8.447 0.000 . 291 38 38 GLY HA2 H 4.042 0.000 . 292 38 38 GLY HA3 H 3.927 0.000 . 293 38 38 GLY CA C 45.338 0.000 . 294 38 38 GLY N N 105.459 0.000 . 295 39 39 GLY H H 8.530 0.000 . 296 39 39 GLY HA2 H 3.932 0.000 . 297 39 39 GLY HA3 H 3.814 0.000 . 298 39 39 GLY CA C 46.007 0.000 . 299 39 39 GLY N N 107.959 0.000 . 300 40 40 LEU H H 7.738 0.000 . 301 40 40 LEU HA H 4.389 0.000 . 302 40 40 LEU HB2 H 1.531 0.000 . 303 40 40 LEU HB3 H 1.440 0.000 . 304 40 40 LEU HG H 1.516 0.000 . 305 40 40 LEU CA C 56.010 0.000 . 306 40 40 LEU CB C 44.462 0.000 . 307 40 40 LEU CG C 25.173 0.000 . 308 40 40 LEU N N 119.985 0.000 . 309 41 41 ILE H H 8.400 0.000 . 310 41 41 ILE HA H 4.063 0.000 . 311 41 41 ILE HB H 1.995 0.000 . 312 41 41 ILE CA C 60.016 0.000 . 313 41 41 ILE CB C 35.768 0.000 . 314 41 41 ILE N N 116.997 0.000 . 315 42 42 THR H H 6.498 0.000 . 316 42 42 THR HA H 4.561 0.000 . 317 42 42 THR HB H 4.669 0.000 . 318 42 42 THR HG2 H 1.214 0.000 . 319 42 42 THR CA C 58.981 0.000 . 320 42 42 THR CB C 72.090 0.000 . 321 42 42 THR CG2 C 21.401 0.000 . 322 42 42 THR N N 115.020 0.000 . 323 43 43 ALA H H 9.327 0.000 . 324 43 43 ALA HA H 3.855 0.000 . 325 43 43 ALA HB H 1.479 0.000 . 326 43 43 ALA CA C 55.732 0.000 . 327 43 43 ALA CB C 17.610 0.000 . 328 43 43 ALA N N 122.788 0.000 . 329 44 44 GLY H H 8.656 0.000 . 330 44 44 GLY HA2 H 3.930 0.000 . 331 44 44 GLY HA3 H 3.930 0.000 . 332 44 44 GLY CA C 46.739 0.000 . 333 44 44 GLY N N 106.792 0.000 . 334 45 45 ILE H H 7.615 0.000 . 335 45 45 ILE HA H 4.051 0.000 . 336 45 45 ILE HB H 2.153 0.000 . 337 45 45 ILE CA C 63.635 0.000 . 338 45 45 ILE CB C 36.930 0.000 . 339 45 45 ILE N N 123.559 0.000 . 340 46 46 VAL HA H 3.406 0.000 . 341 46 46 VAL HB H 2.311 0.000 . 342 46 46 VAL CA C 67.756 0.000 . 343 46 46 VAL CB C 31.379 0.000 . 344 47 47 ALA H H 7.997 0.000 . 345 47 47 ALA HA H 4.056 0.000 . 346 47 47 ALA HB H 1.568 0.000 . 347 47 47 ALA CA C 55.429 0.000 . 348 47 47 ALA CB C 17.677 0.000 . 349 47 47 ALA N N 120.648 0.000 . 350 48 48 THR H H 8.274 0.000 . 351 48 48 THR HA H 3.761 0.000 . 352 48 48 THR HB H 4.100 0.000 . 353 48 48 THR HG2 H 0.608 0.000 . 354 48 48 THR CA C 66.722 0.000 . 355 48 48 THR CB C 68.288 0.000 . 356 48 48 THR CG2 C 21.438 0.000 . 357 48 48 THR N N 117.929 0.000 . 358 49 49 ALA H H 9.085 0.000 . 359 49 49 ALA HA H 3.700 0.000 . 360 49 49 ALA HB H 1.484 0.000 . 361 49 49 ALA CA C 55.932 0.000 . 362 49 49 ALA CB C 19.711 0.000 . 363 49 49 ALA N N 123.752 0.000 . 364 50 50 LYS H H 8.689 0.000 . 365 50 50 LYS HA H 3.867 0.000 . 366 50 50 LYS HE2 H 2.929 0.000 . 367 50 50 LYS HE3 H 2.929 0.000 . 368 50 50 LYS CA C 60.607 0.000 . 369 50 50 LYS CE C 41.531 0.000 . 370 50 50 LYS N N 117.407 0.000 . 371 51 51 SER H H 7.654 0.000 . 372 51 51 SER HA H 4.206 0.000 . 373 51 51 SER HB2 H 3.989 0.000 . 374 51 51 SER HB3 H 3.989 0.000 . 375 51 51 SER CA C 61.386 0.000 . 376 51 51 SER CB C 62.492 0.000 . 377 51 51 SER N N 115.562 0.000 . 378 52 52 LEU H H 8.205 0.000 . 379 52 52 LEU HA H 4.133 0.000 . 380 52 52 LEU HB2 H 2.005 0.000 . 381 52 52 LEU HB3 H 1.224 0.000 . 382 52 52 LEU HG H 1.658 0.000 . 383 52 52 LEU HD2 H -0.108 0.000 . 384 52 52 LEU CA C 57.792 0.000 . 385 52 52 LEU CB C 42.543 0.000 . 386 52 52 LEU CG C 25.522 0.000 . 387 52 52 LEU CD2 C 25.177 0.000 . 388 52 52 LEU N N 121.671 0.000 . 389 53 53 ILE H H 8.705 0.000 . 390 53 53 ILE HA H 3.241 0.000 . 391 53 53 ILE HB H 1.832 0.000 . 392 53 53 ILE HG12 H 1.968 0.000 . 393 53 53 ILE HG13 H 0.566 0.000 . 394 53 53 ILE CA C 65.908 0.000 . 395 53 53 ILE CB C 38.809 0.000 . 396 53 53 ILE CG1 C 29.877 0.000 . 397 53 53 ILE N N 120.254 0.000 . 398 54 54 LYS H H 7.326 0.000 . 399 54 54 LYS HA H 3.961 0.000 . 400 54 54 LYS HE2 H 2.953 0.000 . 401 54 54 LYS HE3 H 2.953 0.000 . 402 54 54 LYS CA C 58.798 0.000 . 403 54 54 LYS CE C 41.695 0.000 . 404 54 54 LYS N N 117.733 0.000 . 405 55 55 LYS H H 7.691 0.000 . 406 55 55 LYS HA H 3.876 0.000 . 407 55 55 LYS HB2 H 1.326 0.000 . 408 55 55 LYS HB3 H 0.960 0.000 . 409 55 55 LYS HG2 H 1.347 0.000 . 410 55 55 LYS HG3 H 0.410 0.000 . 411 55 55 LYS HD2 H 1.345 0.000 . 412 55 55 LYS HD3 H 1.276 0.000 . 413 55 55 LYS HE2 H 2.707 0.000 . 414 55 55 LYS HE3 H 2.707 0.000 . 415 55 55 LYS CA C 58.747 0.000 . 416 55 55 LYS CB C 33.919 0.000 . 417 55 55 LYS CG C 24.783 0.000 . 418 55 55 LYS CD C 29.057 0.000 . 419 55 55 LYS CE C 41.575 0.000 . 420 55 55 LYS N N 116.446 0.000 . 421 56 56 TYR H H 8.406 0.000 . 422 56 56 TYR HA H 4.696 0.000 . 423 56 56 TYR HB2 H 2.737 0.000 . 424 56 56 TYR HB3 H 2.331 0.000 . 425 56 56 TYR CA C 57.205 0.000 . 426 56 56 TYR CB C 42.693 0.000 . 427 56 56 TYR N N 116.974 0.000 . 428 57 57 GLY HA3 H 4.138 0.000 . 429 57 57 GLY CA C 44.246 0.000 . 430 58 58 ALA H H 8.783 0.000 . 431 58 58 ALA HA H 3.975 0.000 . 432 58 58 ALA HB H 1.488 0.000 . 433 58 58 ALA CA C 55.606 0.000 . 434 58 58 ALA CB C 18.646 0.000 . 435 58 58 ALA N N 121.203 0.000 . 436 59 59 LYS H H 8.501 0.000 . 437 59 59 LYS HA H 4.078 0.000 . 438 59 59 LYS HB2 H 1.926 0.000 . 439 59 59 LYS HB3 H 1.888 0.000 . 440 59 59 LYS HG2 H 1.602 0.000 . 441 59 59 LYS HG3 H 1.430 0.000 . 442 59 59 LYS HD2 H 1.749 0.000 . 443 59 59 LYS HD3 H 1.749 0.000 . 444 59 59 LYS HE2 H 3.027 0.000 . 445 59 59 LYS HE3 H 3.027 0.000 . 446 59 59 LYS CA C 60.120 0.000 . 447 59 59 LYS CB C 32.627 0.000 . 448 59 59 LYS CG C 25.276 0.000 . 449 59 59 LYS CD C 29.198 0.000 . 450 59 59 LYS CE C 41.752 0.000 . 451 59 59 LYS N N 119.844 0.000 . 452 60 60 TYR H H 8.460 0.000 . 453 60 60 TYR HA H 4.082 0.000 . 454 60 60 TYR HB2 H 2.996 0.000 . 455 60 60 TYR HB3 H 2.924 0.000 . 456 60 60 TYR CA C 60.896 0.000 . 457 60 60 TYR CB C 38.927 0.000 . 458 60 60 TYR N N 122.422 0.000 . 459 61 61 ALA HB H 1.495 0.000 . 460 61 61 ALA CB C 19.615 0.000 . 461 62 62 ALA HA H 3.970 0.000 . 462 62 62 ALA HB H 1.468 0.000 . 463 62 62 ALA CA C 55.606 0.000 . 464 62 62 ALA CB C 17.374 0.000 . 465 63 63 ALA H H 7.744 0.000 . 466 63 63 ALA HA H 4.092 0.000 . 467 63 63 ALA HB H 1.388 0.000 . 468 63 63 ALA CA C 54.806 0.000 . 469 63 63 ALA CB C 17.128 0.000 . 470 63 63 ALA N N 121.208 0.000 . 471 64 64 TRP H H 8.415 0.000 . 472 64 64 TRP HA H 3.989 0.000 . 473 64 64 TRP HB2 H 3.584 0.000 . 474 64 64 TRP HB3 H 2.888 0.000 . 475 64 64 TRP HZ2 H 7.425 0.000 . 476 64 64 TRP CA C 61.889 0.000 . 477 64 64 TRP CB C 28.639 0.000 . 478 64 64 TRP CZ2 C 14.923 0.000 . 479 64 64 TRP N N 119.465 0.000 . stop_ save_