data_15261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LactococcinGb in DPC and TFE ; _BMRB_accession_number 15261 _BMRB_flat_file_name bmr15261.str _Entry_type original _Submission_date 2007-05-22 _Accession_date 2007-05-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'LactococcinG beta peptide in DPC micelles and TFE' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Kristiansen Per E. . 3 Fimland Gunnar . . 4 Nissen-Meyer Jon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 435 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-02 update BMRB 'complete entry citation' 2008-02-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Biochemistry_article _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-dimensional structure of the two peptides that constitutes the two-peptide bacteriocin Lactococcin G ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18187052 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogne Per . . 2 Fimland Gunnar . . 3 Nissen-Meyer Jon . . 4 Kristiansen Per E. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta.' _Journal_volume 1784 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 543 _Page_last 554 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lcnGb _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lcnGb $lcnGb 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_lcnGb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lcnGb _Molecular_mass 4118.848 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; KKWGWLAWVDPAYEFIKGFG KGAIKEGNKDKWKNI ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 TRP 4 GLY 5 TRP 6 LEU 7 ALA 8 TRP 9 VAL 10 ASP 11 PRO 12 ALA 13 TYR 14 GLU 15 PHE 16 ILE 17 LYS 18 GLY 19 PHE 20 GLY 21 LYS 22 GLY 23 ALA 24 ILE 25 LYS 26 GLU 27 GLY 28 ASN 29 LYS 30 ASP 31 LYS 32 TRP 33 LYS 34 ASN 35 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 2JPK "Lactococcin G-B In Dpc" 100.00 35 100.00 100.00 4.22e-14 PDB 2JPM "Lactococcin G-B In Tfe" 100.00 35 100.00 100.00 4.22e-14 GB AAB23090 "lactococcin G peptide beta=bacteriocin [Lactococcus lactis, LMG 2081, Peptide, 35 aa]" 100.00 35 100.00 100.00 4.22e-14 GB ACR43770 "lactococcin G beta peptide [Lactococcus lactis]" 100.00 60 100.00 100.00 1.50e-14 SP P36962 "RecName: Full=Bacteriocin lactococcin-G subunit beta" 100.00 35 100.00 100.00 4.22e-14 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 $lcnGb 'Lactcococcus lactis' 1358 Bacteria . Lactococcus lactis 'LMGT 2081' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $lcnGb 'recombinant technology' . Escherichia coli BL21 'RIL (DE3) pLysS' pGEV2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_LcnGb_DPC _Saveframe_category sample _Sample_type micelle _Details 'LcnGb:DPC 1:200 peptide to lipid ratio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lcnGb 1 mM [U-15N] DPC 200 mM [U-2H] D2O 10 % 'natural abundance' TFA 0.1 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_lcnGb_TFE _Saveframe_category sample _Sample_type solution _Details 'Lactococcin Gb in TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lcnGb 1 mM [U-15N] TFE 90 % [U-2H] 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_CARA _Saveframe_category software _Name CARA _Version 1.4.1 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'RMSD value calculation' Visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $LcnGb_DPC save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $LcnGb_DPC save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $LcnGb_DPC save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $LcnGb_DPC save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $LcnGb_DPC save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $lcnGb_TFE save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $lcnGb_TFE save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $lcnGb_TFE save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $lcnGb_TFE save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $lcnGb_TFE save_ ####################### # Sample conditions # ####################### save_25C _Saveframe_category sample_conditions _Details 25C loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.8 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $LcnGb_DPC stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lcnGb _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 LYS HA H 3.944 0.01 1 2 2 2 LYS H H 8.592 0.01 1 3 2 2 LYS HA H 4.263 0.01 1 4 2 2 LYS HB2 H 1.625 0.01 2 5 2 2 LYS HB3 H 1.625 0.01 2 6 2 2 LYS HD2 H 1.779 0.01 2 7 2 2 LYS HD3 H 1.779 0.01 2 8 2 2 LYS HE2 H 2.851 0.01 2 9 2 2 LYS HE3 H 2.851 0.01 2 10 2 2 LYS HG2 H 1.29 0.01 1 11 2 2 LYS HG3 H 1.144 0.01 1 12 2 2 LYS N N 123.869 0.1 1 13 3 3 TRP H H 8.685 0.01 1 14 3 3 TRP HA H 4.519 0.01 1 15 3 3 TRP HB2 H 3.141 0.01 1 16 3 3 TRP HB3 H 3.071 0.01 1 17 3 3 TRP HD1 H 7.263 0.01 1 18 3 3 TRP HE1 H 10.503 0.01 1 19 3 3 TRP HE3 H 7.384 0.01 1 20 3 3 TRP HH2 H 7.103 0.01 1 21 3 3 TRP HZ2 H 7.466 0.01 1 22 3 3 TRP HZ3 H 7.016 0.01 1 23 3 3 TRP N N 121.422 0.1 1 24 3 3 TRP NE1 N 129.951 0.1 1 25 4 4 GLY H H 8.693 0.01 1 26 4 4 GLY HA2 H 3.962 0.01 2 27 4 4 GLY HA3 H 3.962 0.01 2 28 4 4 GLY N N 111.232 0.1 1 29 5 5 TRP H H 7.991 0.01 1 30 5 5 TRP HA H 4.365 0.01 1 31 5 5 TRP HB2 H 3.302 0.01 1 32 5 5 TRP HB3 H 3.152 0.01 1 33 5 5 TRP HD1 H 7.41 0.01 1 34 5 5 TRP HE1 H 10.299 0.01 1 35 5 5 TRP HE3 H 7.384 0.01 1 36 5 5 TRP HH2 H 7.003 0.01 1 37 5 5 TRP HZ2 H 7.31 0.01 1 38 5 5 TRP HZ3 H 6.856 0.01 1 39 5 5 TRP N N 119.737 0.1 1 40 5 5 TRP NE1 N 130.013 0.1 1 41 6 6 LEU H H 7.702 0.01 1 42 6 6 LEU HA H 3.951 0.01 1 43 6 6 LEU HB2 H 1.527 0.01 1 44 6 6 LEU HB3 H 1.431 0.01 1 45 6 6 LEU HD1 H 0.826 0.01 1 46 6 6 LEU HD2 H 0.642 0.01 1 47 6 6 LEU HG H 1.123 0.01 1 48 6 6 LEU N N 119.964 0.1 1 49 7 7 ALA H H 7.701 0.01 1 50 7 7 ALA HA H 4.097 0.01 1 51 7 7 ALA HB H 1.341 0.01 1 52 7 7 ALA N N 119.926 0.1 1 53 8 8 TRP H H 7.791 0.01 1 54 8 8 TRP HA H 4.506 0.01 1 55 8 8 TRP HB2 H 3.452 0.01 2 56 8 8 TRP HB3 H 3.452 0.01 2 57 8 8 TRP HD1 H 7.338 0.01 1 58 8 8 TRP HE1 H 10.43 0.01 1 59 8 8 TRP HE3 H 7.537 0.01 1 60 8 8 TRP HH2 H 7.137 0.01 1 61 8 8 TRP HZ2 H 7.475 0.01 1 62 8 8 TRP HZ3 H 6.976 0.01 1 63 8 8 TRP N N 115.787 0.1 1 64 8 8 TRP NE1 N 129.789 0.1 1 65 9 9 VAL H H 7.591 0.01 1 66 9 9 VAL HA H 3.775 0.01 1 67 9 9 VAL HB H 2.202 0.01 1 68 9 9 VAL HG1 H 1.123 0.01 1 69 9 9 VAL HG2 H 1.016 0.01 1 70 9 9 VAL N N 117.63 0.1 1 71 10 10 ASP H H 8.849 0.01 1 72 10 10 ASP HA H 4.793 0.01 1 73 10 10 ASP HB2 H 2.992 0.01 2 74 10 10 ASP HB3 H 2.992 0.01 2 75 10 10 ASP N N 118.196 0.1 1 76 11 11 PRO HA H 4.388 0.01 1 77 11 11 PRO HB2 H 2.447 0.01 2 78 11 11 PRO HB3 H 2.447 0.01 2 79 11 11 PRO HD2 H 3.778 0.01 1 80 11 11 PRO HD3 H 3.622 0.01 1 81 11 11 PRO HG2 H 2.063 0.01 2 82 11 11 PRO HG3 H 2.063 0.01 2 83 12 12 ALA H H 7.908 0.01 1 84 12 12 ALA HA H 4.259 0.01 1 85 12 12 ALA HB H 1.662 0.01 1 86 12 12 ALA N N 119.951 0.1 1 87 13 13 TYR H H 8.651 0.01 1 88 13 13 TYR HA H 4.215 0.01 1 89 13 13 TYR HB2 H 3.18 0.01 1 90 13 13 TYR HB3 H 3.423 0.01 1 91 13 13 TYR HD1 H 7.009 0.01 3 92 13 13 TYR HD2 H 7.009 0.01 3 93 13 13 TYR HE1 H 6.768 0.01 3 94 13 13 TYR HE2 H 6.768 0.01 3 95 13 13 TYR N N 119.009 0.1 1 96 14 14 GLU H H 8.537 0.01 1 97 14 14 GLU HA H 3.78 0.01 1 98 14 14 GLU HB2 H 2.146 0.01 2 99 14 14 GLU HB3 H 2.146 0.01 2 100 14 14 GLU HG2 H 2.67 0.01 2 101 14 14 GLU HG3 H 2.67 0.01 2 102 14 14 GLU N N 115.831 0.1 1 103 15 15 PHE H H 8.196 0.01 1 104 15 15 PHE HA H 4.325 0.01 1 105 15 15 PHE HB2 H 3.334 0.01 2 106 15 15 PHE HB3 H 3.334 0.01 2 107 15 15 PHE HD1 H 7.225 0.01 3 108 15 15 PHE HD2 H 7.225 0.01 3 109 15 15 PHE HE1 H 7.191 0.01 3 110 15 15 PHE HE2 H 7.191 0.01 3 111 15 15 PHE N N 120.495 0.1 1 112 16 16 ILE H H 8.364 0.01 1 113 16 16 ILE HA H 3.623 0.01 1 114 16 16 ILE HB H 2.011 0.01 1 115 16 16 ILE HD1 H 0.942 0.01 1 116 16 16 ILE HG12 H 1.507 0.01 1 117 16 16 ILE HG13 H 1.507 0.01 1 118 16 16 ILE HG2 H 1.323 0.01 1 119 16 16 ILE N N 119.142 0.1 1 120 17 17 LYS H H 8.321 0.01 1 121 17 17 LYS HA H 3.803 0.01 1 122 17 17 LYS HB2 H 1.504 0.01 2 123 17 17 LYS HB3 H 1.504 0.01 2 124 17 17 LYS HD2 H 2.002 0.01 1 125 17 17 LYS HD3 H 2.002 0.01 1 126 17 17 LYS HE2 H 2.823 0.01 2 127 17 17 LYS HE3 H 2.823 0.01 2 128 17 17 LYS HG2 H 1.184 0.01 2 129 17 17 LYS HG3 H 1.184 0.01 2 130 17 17 LYS N N 119.44 0.1 1 131 18 18 GLY H H 7.709 0.01 1 132 18 18 GLY HA2 H 3.842 0.01 1 133 18 18 GLY HA3 H 3.742 0.01 1 134 18 18 GLY N N 105.195 0.1 1 135 19 19 PHE H H 7.957 0.01 1 136 19 19 PHE HA H 4.271 0.01 1 137 19 19 PHE HB2 H 2.845 0.01 1 138 19 19 PHE HB3 H 2.95 0.01 1 139 19 19 PHE HD1 H 7.114 0.01 3 140 19 19 PHE HD2 H 7.114 0.01 3 141 19 19 PHE HE1 H 7.217 0.01 3 142 19 19 PHE HE2 H 7.217 0.01 3 143 19 19 PHE N N 121.507 0.1 1 144 20 20 GLY H H 8.422 0.01 1 145 20 20 GLY HA2 H 3.742 0.01 2 146 20 20 GLY HA3 H 3.742 0.01 2 147 20 20 GLY N N 107.701 0.1 1 148 21 21 LYS H H 8.111 0.01 1 149 21 21 LYS HA H 4.053 0.01 1 150 21 21 LYS HB2 H 1.837 0.01 2 151 21 21 LYS HB3 H 1.837 0.01 2 152 21 21 LYS HD2 H 1.525 0.01 1 153 21 21 LYS HD3 H 1.673 0.01 1 154 21 21 LYS HE2 H 2.954 0.01 2 155 21 21 LYS HE3 H 2.954 0.01 2 156 21 21 LYS HG2 H 1.393 0.01 2 157 21 21 LYS HG3 H 1.393 0.01 2 158 21 21 LYS N N 119.726 0.1 1 159 22 22 GLY H H 8.201 0.01 1 160 22 22 GLY HA2 H 3.859 0.01 2 161 22 22 GLY HA3 H 3.859 0.01 2 162 22 22 GLY N N 107.681 0.1 1 163 23 23 ALA H H 7.987 0.01 1 164 23 23 ALA HA H 4.142 0.01 1 165 23 23 ALA HB H 1.333 0.01 1 166 23 23 ALA N N 123.14 0.1 1 167 24 24 ILE H H 7.845 0.01 1 168 24 24 ILE HA H 3.992 0.01 1 169 24 24 ILE HB H 1.93 0.01 1 170 24 24 ILE HD1 H 0.916 0.01 1 171 24 24 ILE HG12 H 1.584 0.01 2 172 24 24 ILE HG13 H 1.584 0.01 2 173 24 24 ILE HG2 H 1.217 0.01 1 174 24 24 ILE N N 116.726 0.1 1 175 25 25 LYS H H 7.931 0.01 1 176 25 25 LYS HA H 4.254 0.01 1 177 25 25 LYS HB2 H 1.841 0.01 2 178 25 25 LYS HB3 H 1.841 0.01 2 179 25 25 LYS HD2 H 1.666 0.01 2 180 25 25 LYS HD3 H 1.666 0.01 2 181 25 25 LYS HG2 H 1.478 0.01 1 182 25 25 LYS HG3 H 1.412 0.01 1 183 25 25 LYS N N 121.924 0.1 1 184 26 26 GLU H H 8.184 0.01 1 185 26 26 GLU HA H 4.237 0.01 1 186 26 26 GLU HB2 H 2.025 0.01 1 187 26 26 GLU HB3 H 2.091 0.01 1 188 26 26 GLU HG2 H 2.447 0.01 2 189 26 26 GLU HG3 H 2.447 0.01 2 190 26 26 GLU N N 119.538 0.1 1 191 27 27 GLY H H 8.346 0.01 1 192 27 27 GLY HA2 H 3.801 0.01 1 193 27 27 GLY HA3 H 3.615 0.01 1 194 27 27 GLY N N 108.369 0.1 1 195 28 28 ASN H H 8.187 0.01 1 196 28 28 ASN HA H 4.605 0.01 1 197 28 28 ASN HB2 H 2.805 0.01 2 198 28 28 ASN HB3 H 2.805 0.01 2 199 28 28 ASN HD21 H 7.67 0.01 1 200 28 28 ASN HD22 H 6.947 0.01 1 201 28 28 ASN N N 118.426 0.1 1 202 28 28 ASN ND2 N 112.458 0.1 1 203 29 29 LYS H H 8.242 0.01 1 204 29 29 LYS HA H 4.099 0.01 1 205 29 29 LYS HB2 H 1.813 0.01 2 206 29 29 LYS HB3 H 1.813 0.01 2 207 29 29 LYS HD2 H 1.65 0.01 2 208 29 29 LYS HD3 H 1.65 0.01 2 209 29 29 LYS HE2 H 2.954 0.01 2 210 29 29 LYS HE3 H 2.954 0.01 2 211 29 29 LYS HG2 H 1.419 0.01 2 212 29 29 LYS HG3 H 1.419 0.01 2 213 29 29 LYS N N 121.038 0.1 1 214 30 30 ASP H H 8.194 0.01 1 215 30 30 ASP HA H 4.562 0.01 1 216 30 30 ASP HB2 H 2.781 0.01 2 217 30 30 ASP HB3 H 2.781 0.01 2 218 30 30 ASP N N 117.624 0.1 1 219 31 31 LYS H H 8.044 0.01 1 220 31 31 LYS HA H 4.094 0.01 1 221 31 31 LYS HB2 H 1.707 0.01 2 222 31 31 LYS HB3 H 1.707 0.01 2 223 31 31 LYS HD2 H 1.48 0.01 1 224 31 31 LYS HD3 H 1.564 0.01 1 225 31 31 LYS HE2 H 2.912 0.01 2 226 31 31 LYS HE3 H 2.912 0.01 2 227 31 31 LYS HG2 H 1.251 0.01 2 228 31 31 LYS HG3 H 1.251 0.01 2 229 31 31 LYS N N 120.069 0.1 1 230 32 32 TRP H H 7.944 0.01 1 231 32 32 TRP HA H 4.466 0.01 1 232 32 32 TRP HB2 H 3.247 0.01 1 233 32 32 TRP HB3 H 3.324 0.01 1 234 32 32 TRP HD1 H 7.263 0.01 1 235 32 32 TRP HE1 H 10.491 0.01 1 236 32 32 TRP HE3 H 7.484 0.01 1 237 32 32 TRP HH2 H 7.071 0.01 1 238 32 32 TRP HZ2 H 7.449 0.01 1 239 32 32 TRP HZ3 H 6.952 0.01 1 240 32 32 TRP N N 118.681 0.1 1 241 32 32 TRP NE1 N 129.828 0.1 1 242 33 33 LYS H H 7.63 0.01 1 243 33 33 LYS HA H 4.079 0.01 1 244 33 33 LYS HB2 H 1.725 0.01 2 245 33 33 LYS HB3 H 1.725 0.01 2 246 33 33 LYS HD2 H 1.617 0.01 2 247 33 33 LYS HD3 H 1.617 0.01 2 248 33 33 LYS HE2 H 2.938 0.01 2 249 33 33 LYS HE3 H 2.938 0.01 2 250 33 33 LYS HG2 H 1.234 0.01 2 251 33 33 LYS HG3 H 1.234 0.01 2 252 33 33 LYS N N 117.48 0.1 1 253 34 34 ASN H H 8.122 0.01 1 254 34 34 ASN HA H 4.727 0.01 1 255 34 34 ASN HB2 H 2.704 0.01 1 256 34 34 ASN HB3 H 2.913 0.01 1 257 34 34 ASN HD21 H 7.673 0.01 1 258 34 34 ASN HD22 H 6.906 0.01 1 259 34 34 ASN N N 115.711 0.1 1 260 34 34 ASN ND2 N 112.607 0.1 1 261 35 35 ILE H H 7.558 0.01 1 262 35 35 ILE HA H 4.163 0.01 1 263 35 35 ILE HB H 1.983 0.01 1 264 35 35 ILE HD1 H 0.961 0.01 1 265 35 35 ILE HG12 H 1.551 0.01 1 266 35 35 ILE HG13 H 1.551 0.01 1 267 35 35 ILE HG2 H 1.332 0.01 1 268 35 35 ILE N N 117.995 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $lcnGb_TFE stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lcnGb _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS H H 8.229 0.01 1 2 2 2 LYS HA H 4.346 0.01 1 3 2 2 LYS HB2 H 1.681 0.01 2 4 2 2 LYS HB3 H 1.681 0.01 2 5 2 2 LYS HD2 H 1.62 0.01 2 6 2 2 LYS HD3 H 1.62 0.01 2 7 2 2 LYS HE2 H 2.894 0.01 2 8 2 2 LYS HE3 H 2.894 0.01 2 9 2 2 LYS HG2 H 1.396 0.01 1 10 2 2 LYS HG3 H 1.307 0.01 1 11 2 2 LYS N N 123.051 0.1 1 12 3 3 TRP H H 7.607 0.01 1 13 3 3 TRP HA H 4.57 0.01 1 14 3 3 TRP HB2 H 3.137 0.01 2 15 3 3 TRP HB3 H 3.137 0.01 2 16 3 3 TRP HD1 H 7.139 0.01 1 17 3 3 TRP HE1 H 9.383 0.01 1 18 3 3 TRP HZ2 H 7.375 0.01 1 19 3 3 TRP N N 121.127 0.1 1 20 3 3 TRP NE1 N 126.916 0.1 1 21 4 4 GLY H H 7.792 0.01 1 22 4 4 GLY HA2 H 3.862 0.01 1 23 4 4 GLY HA3 H 3.696 0.01 1 24 4 4 GLY N N 109.041 0.1 1 25 5 5 TRP H H 7.315 0.01 1 26 5 5 TRP HA H 4.442 0.01 1 27 5 5 TRP HB2 H 3.273 0.01 1 28 5 5 TRP HB3 H 3.226 0.01 1 29 5 5 TRP HD1 H 7.153 0.01 1 30 5 5 TRP HE1 H 9.323 0.01 1 31 5 5 TRP HZ2 H 7.455 0.01 1 32 5 5 TRP N N 119.841 0.1 1 33 5 5 TRP NE1 N 127.036 0.1 1 34 6 6 LEU H H 7.173 0.01 1 35 6 6 LEU HA H 3.983 0.01 1 36 6 6 LEU HB2 H 1.416 0.01 2 37 6 6 LEU HB3 H 1.416 0.01 2 38 6 6 LEU HD1 H 0.84 0.01 1 39 6 6 LEU HD2 H 0.744 0.01 1 40 6 6 LEU HG H 1.345 0.01 1 41 6 6 LEU N N 121.048 0.1 1 42 7 7 ALA H H 7.315 0.01 1 43 7 7 ALA HA H 4.039 0.01 1 44 7 7 ALA HB H 1.211 0.01 1 45 7 7 ALA N N 120.693 0.1 1 46 8 8 TRP H H 7.401 0.01 1 47 8 8 TRP HA H 4.6 0.01 1 48 8 8 TRP HB2 H 3.338 0.01 2 49 8 8 TRP HB3 H 3.338 0.01 2 50 8 8 TRP HD1 H 7.107 0.01 1 51 8 8 TRP HE1 H 9.266 0.01 1 52 8 8 TRP N N 116.11 0.1 1 53 8 8 TRP NE1 N 126.562 0.1 1 54 9 9 VAL H H 7.337 0.01 1 55 9 9 VAL HA H 4.069 0.01 1 56 9 9 VAL HB H 2.091 0.01 1 57 9 9 VAL HG1 H 0.872 0.01 1 58 9 9 VAL HG2 H 0.872 0.01 1 59 9 9 VAL N N 117.572 0.1 1 60 10 10 ASP H H 7.696 0.01 1 61 10 10 ASP HA H 4.948 0.01 1 62 10 10 ASP HB2 H 2.874 0.01 2 63 10 10 ASP HB3 H 2.874 0.01 2 64 10 10 ASP N N 120.39 0.1 1 65 11 11 PRO HA H 4.382 0.01 1 66 11 11 PRO HB2 H 2.132 0.01 2 67 11 11 PRO HB3 H 2.132 0.01 2 68 11 11 PRO HD2 H 3.987 0.01 1 69 11 11 PRO HD3 H 3.857 0.01 1 70 11 11 PRO HG2 H 2.005 0.01 2 71 11 11 PRO HG3 H 2.005 0.01 2 72 12 12 ALA H H 7.502 0.01 1 73 12 12 ALA HA H 4.215 0.01 1 74 12 12 ALA HB H 1.488 0.01 1 75 12 12 ALA N N 119.005 0.1 1 76 13 13 TYR H H 7.56 0.01 1 77 13 13 TYR HA H 4.284 0.01 1 78 13 13 TYR HB2 H 3.18 0.01 2 79 13 13 TYR HB3 H 3.18 0.01 2 80 13 13 TYR HD1 H 7.104 0.01 3 81 13 13 TYR HD2 H 7.104 0.01 3 82 13 13 TYR N N 116.695 0.1 1 83 14 14 GLU H H 7.808 0.01 1 84 14 14 GLU HA H 4.026 0.01 1 85 14 14 GLU HB2 H 2.177 0.01 2 86 14 14 GLU HB3 H 2.177 0.01 2 87 14 14 GLU HG2 H 2.564 0.01 2 88 14 14 GLU HG3 H 2.564 0.01 2 89 14 14 GLU N N 116.429 0.1 1 90 15 15 PHE H H 8.128 0.01 1 91 15 15 PHE HA H 4.333 0.01 1 92 15 15 PHE HB2 H 3.322 0.01 1 93 15 15 PHE HB3 H 3.265 0.01 1 94 15 15 PHE HD1 H 7.234 0.01 3 95 15 15 PHE HD2 H 7.234 0.01 3 96 15 15 PHE HE1 H 7.11 0.01 3 97 15 15 PHE HE2 H 7.11 0.01 3 98 15 15 PHE N N 120.563 0.1 1 99 16 16 ILE H H 8.288 0.01 1 100 16 16 ILE HA H 3.783 0.01 1 101 16 16 ILE HB H 1.985 0.01 1 102 16 16 ILE HD1 H 0.942 0.01 1 103 16 16 ILE HG12 H 1.006 0.01 2 104 16 16 ILE HG13 H 1.006 0.01 2 105 16 16 ILE HG2 H 1.869 0.01 1 106 16 16 ILE N N 120.326 0.1 1 107 17 17 LYS H H 8.064 0.01 1 108 17 17 LYS HA H 4.038 0.01 1 109 17 17 LYS HB2 H 1.71 0.01 2 110 17 17 LYS HB3 H 1.71 0.01 2 111 17 17 LYS HD2 H 1.596 0.01 2 112 17 17 LYS HD3 H 1.596 0.01 2 113 17 17 LYS HE2 H 2.913 0.01 2 114 17 17 LYS HE3 H 2.913 0.01 2 115 17 17 LYS HG2 H 1.355 0.01 1 116 17 17 LYS HG3 H 1.32 0.01 1 117 17 17 LYS N N 119.678 0.1 1 118 18 18 GLY H H 7.888 0.01 1 119 18 18 GLY HA2 H 3.927 0.01 1 120 18 18 GLY HA3 H 3.823 0.01 1 121 18 18 GLY N N 106.517 0.1 1 122 19 19 PHE H H 8.134 0.01 1 123 19 19 PHE HA H 4.318 0.01 1 124 19 19 PHE HB2 H 3.092 0.01 1 125 19 19 PHE HB3 H 2.976 0.01 1 126 19 19 PHE HD1 H 7.185 0.01 3 127 19 19 PHE HD2 H 7.185 0.01 3 128 19 19 PHE HE1 H 7.266 0.01 3 129 19 19 PHE HE2 H 7.266 0.01 3 130 19 19 PHE N N 122.491 0.1 1 131 20 20 GLY H H 8.263 0.01 1 132 20 20 GLY HA2 H 3.855 0.01 2 133 20 20 GLY HA3 H 3.855 0.01 2 134 20 20 GLY N N 108.589 0.1 1 135 21 21 LYS H H 7.794 0.01 1 136 21 21 LYS HA H 4.15 0.01 1 137 21 21 LYS HB2 H 1.929 0.01 2 138 21 21 LYS HB3 H 1.929 0.01 2 139 21 21 LYS HD2 H 1.729 0.01 2 140 21 21 LYS HD3 H 1.729 0.01 2 141 21 21 LYS HG2 H 1.602 0.01 1 142 21 21 LYS HG3 H 1.469 0.01 1 143 21 21 LYS N N 119.315 0.1 1 144 22 22 GLY H H 8.007 0.01 1 145 22 22 GLY HA2 H 3.862 0.01 2 146 22 22 GLY HA3 H 3.862 0.01 2 147 22 22 GLY N N 106.649 0.1 1 148 23 23 ALA H H 7.819 0.01 1 149 23 23 ALA HA H 4.14 0.01 1 150 23 23 ALA HB H 1.473 0.01 1 151 23 23 ALA N N 123.688 0.1 1 152 24 24 ILE H H 7.752 0.01 1 153 24 24 ILE HA H 3.883 0.01 1 154 24 24 ILE HB H 2.017 0.01 1 155 24 24 ILE HD1 H 0.925 0.01 1 156 24 24 ILE HG12 H 1.26 0.01 2 157 24 24 ILE HG13 H 1.26 0.01 2 158 24 24 ILE HG2 H 0.967 0.01 1 159 24 24 ILE N N 118.608 0.1 1 160 25 25 LYS H H 7.885 0.01 1 161 25 25 LYS HA H 4.122 0.01 1 162 25 25 LYS HB2 H 1.959 0.01 2 163 25 25 LYS HB3 H 1.959 0.01 2 164 25 25 LYS HD2 H 1.731 0.01 2 165 25 25 LYS HD3 H 1.731 0.01 2 166 25 25 LYS HE2 H 2.981 0.01 2 167 25 25 LYS HE3 H 2.981 0.01 2 168 25 25 LYS HG2 H 1.622 0.01 1 169 25 25 LYS HG3 H 1.474 0.01 1 170 25 25 LYS N N 120.884 0.1 1 171 26 26 GLU H H 8.257 0.01 1 172 26 26 GLU HA H 4.217 0.01 1 173 26 26 GLU HB2 H 2.177 0.01 2 174 26 26 GLU HB3 H 2.177 0.01 2 175 26 26 GLU HG2 H 2.55 0.01 2 176 26 26 GLU HG3 H 2.55 0.01 2 177 26 26 GLU N N 118.156 0.1 1 178 27 27 GLY H H 8.223 0.01 1 179 27 27 GLY HA2 H 3.912 0.01 1 180 27 27 GLY HA3 H 3.835 0.01 1 181 27 27 GLY N N 107.367 0.1 1 182 28 28 ASN H H 7.959 0.01 1 183 28 28 ASN HA H 4.629 0.01 1 184 28 28 ASN HB2 H 2.902 0.01 1 185 28 28 ASN HB3 H 2.828 0.01 1 186 28 28 ASN HD21 H 7.373 0.01 1 187 28 28 ASN HD22 H 6.397 0.01 1 188 28 28 ASN N N 118.768 0.1 1 189 28 28 ASN ND2 N 110.066 0.1 1 190 29 29 LYS H H 7.951 0.01 1 191 29 29 LYS HA H 4.122 0.01 1 192 29 29 LYS HB2 H 1.953 0.01 2 193 29 29 LYS HB3 H 1.953 0.01 2 194 29 29 LYS HD2 H 1.742 0.01 2 195 29 29 LYS HD3 H 1.742 0.01 2 196 29 29 LYS HG2 H 1.569 0.01 1 197 29 29 LYS HG3 H 1.512 0.01 1 198 29 29 LYS N N 120.597 0.1 1 199 30 30 ASP H H 8.063 0.01 1 200 30 30 ASP HA H 4.609 0.01 1 201 30 30 ASP HB2 H 2.922 0.01 2 202 30 30 ASP HB3 H 2.922 0.01 2 203 30 30 ASP N N 116.482 0.1 1 204 31 31 LYS H H 7.688 0.01 1 205 31 31 LYS HA H 4.135 0.01 1 206 31 31 LYS HB2 H 1.767 0.01 2 207 31 31 LYS HB3 H 1.767 0.01 2 208 31 31 LYS HD2 H 1.633 0.01 2 209 31 31 LYS HD3 H 1.633 0.01 2 210 31 31 LYS HG2 H 1.32 0.01 2 211 31 31 LYS HG3 H 1.32 0.01 2 212 31 31 LYS N N 120.092 0.1 1 213 32 32 TRP H H 7.628 0.01 1 214 32 32 TRP HA H 4.622 0.01 1 215 32 32 TRP HB2 H 3.399 0.01 1 216 32 32 TRP HB3 H 3.335 0.01 1 217 32 32 TRP HD1 H 7.235 0.01 1 218 32 32 TRP HE1 H 9.489 0.01 1 219 32 32 TRP HZ2 H 7.454 0.01 1 220 32 32 TRP N N 118.977 0.1 1 221 32 32 TRP NE1 N 126.905 0.1 1 222 33 33 LYS H H 7.531 0.01 1 223 33 33 LYS HA H 4.282 0.01 1 224 33 33 LYS HB2 H 1.716 0.01 2 225 33 33 LYS HB3 H 1.716 0.01 2 226 33 33 LYS HD2 H 1.831 0.01 2 227 33 33 LYS HD3 H 1.831 0.01 2 228 33 33 LYS HG2 H 1.352 0.01 2 229 33 33 LYS HG3 H 1.352 0.01 2 230 33 33 LYS N N 119.819 0.1 1 231 34 34 ASN H H 7.865 0.01 1 232 34 34 ASN HA H 4.757 0.01 1 233 34 34 ASN HB2 H 2.822 0.01 1 234 34 34 ASN HB3 H 2.75 0.01 1 235 34 34 ASN HD21 H 7.107 0.01 1 236 34 34 ASN HD22 H 6.376 0.01 1 237 34 34 ASN N N 117.811 0.1 1 238 34 34 ASN ND2 N 109.418 0.1 1 239 35 35 ILE H H 7.598 0.01 1 240 35 35 ILE HA H 4.386 0.01 1 241 35 35 ILE HB H 1.985 0.01 1 242 35 35 ILE HD1 H 0.979 0.01 1 243 35 35 ILE HG12 H 1.543 0.01 2 244 35 35 ILE HG13 H 1.543 0.01 2 245 35 35 ILE N N 118.608 0.1 1 stop_ save_