data_15259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LactococcinGa in DPC and TFE ; _BMRB_accession_number 15259 _BMRB_flat_file_name bmr15259.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, alpha-peptide M21L/M24L double mutant in DPC micelles and TFE' 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_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 434 "15N chemical shifts" 91 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 lcnGa _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lcnGa $lcnGa 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_lcnGa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lcnGa _Molecular_mass 4317.912 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GTWDDIGQGIGRVAYWVGKA LGNLSDVNQASRINRKKKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 TRP 4 ASP 5 ASP 6 ILE 7 GLY 8 GLN 9 GLY 10 ILE 11 GLY 12 ARG 13 VAL 14 ALA 15 TYR 16 TRP 17 VAL 18 GLY 19 LYS 20 ALA 21 LEU 22 GLY 23 ASN 24 LEU 25 SER 26 ASP 27 VAL 28 ASN 29 GLN 30 ALA 31 SER 32 ARG 33 ILE 34 ASN 35 ARG 36 LYS 37 LYS 38 LYS 39 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 2JPJ "Lactococcin G-A In Dpc" 100.00 39 100.00 100.00 2.37e-18 PDB 2JPL "Lactococcin G-A In Tfe" 100.00 39 100.00 100.00 2.37e-18 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 $lcnGa 'Lactococcus 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 $lcnGa 'recombinant technology' . Escherichia coli BL21 'RIL (DE3) pLysS' pGEV2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_lcnGa_DPC _Saveframe_category sample _Sample_type micelle _Details 'LcnGa:DPC 1:200 peptide to lipid ratio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lcnGa 1 mM [U-15N] DPC 200 mM [U-2H] TFA 0.1 % 'natural abundance' D2O 10 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_lcnGaTFE _Saveframe_category sample _Sample_type solution _Details 'LactococcinG alpha in TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lcnGa 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_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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' '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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'torsion angle prediction' 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' 'Structure visualization' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _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 $lcnGa_DPC save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $lcnGa_DPC save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $lcnGa_DPC save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $lcnGa_DPC save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $lcnGa_DPC save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $lcnGaTFE save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $lcnGaTFE save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $lcnGaTFE save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $lcnGaTFE save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $lcnGaTFE save_ ####################### # Sample conditions # ####################### save_25C _Saveframe_category sample_conditions _Details . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $lcnGa_DPC stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lcnGa _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 GLY HA2 H 4.738 0.010 2 2 1 1 GLY HA3 H 4.738 0.010 2 3 2 2 THR H H 8.794 0.010 1 4 2 2 THR HA H 3.968 0.010 1 5 2 2 THR HB H 3.935 0.010 1 6 2 2 THR HG2 H 1.030 0.010 1 7 2 2 THR N N 118.097 0.100 1 8 3 3 TRP H H 8.799 0.010 1 9 3 3 TRP HA H 4.417 0.010 1 10 3 3 TRP HB2 H 3.259 0.010 2 11 3 3 TRP HB3 H 3.259 0.010 2 12 3 3 TRP HD1 H 7.330 0.010 1 13 3 3 TRP HE1 H 10.628 0.010 1 14 3 3 TRP HE3 H 7.464 0.010 1 15 3 3 TRP HH2 H 7.012 0.010 1 16 3 3 TRP HZ2 H 7.432 0.010 1 17 3 3 TRP HZ3 H 6.909 0.010 1 18 3 3 TRP N N 120.810 0.100 1 19 3 3 TRP NE1 N 130.290 0.100 1 20 4 4 ASP H H 8.200 0.010 1 21 4 4 ASP HA H 4.433 0.010 1 22 4 4 ASP HB2 H 2.811 0.010 2 23 4 4 ASP HB3 H 2.811 0.010 2 24 4 4 ASP N N 116.973 0.100 1 25 5 5 ASP H H 8.020 0.010 1 26 5 5 ASP HA H 4.450 0.010 1 27 5 5 ASP HB2 H 3.088 0.010 2 28 5 5 ASP HB3 H 3.088 0.010 2 29 5 5 ASP N N 118.189 0.100 1 30 6 6 ILE H H 8.106 0.010 1 31 6 6 ILE HA H 3.793 0.010 1 32 6 6 ILE HB H 1.978 0.010 1 33 6 6 ILE HD1 H 0.690 0.010 1 34 6 6 ILE HG12 H 1.689 0.010 2 35 6 6 ILE HG13 H 1.689 0.010 2 36 6 6 ILE HG2 H 0.875 0.010 1 37 6 6 ILE N N 120.020 0.100 1 38 7 7 GLY H H 8.467 0.010 1 39 7 7 GLY HA2 H 3.855 0.010 1 40 7 7 GLY HA3 H 3.611 0.010 1 41 7 7 GLY N N 107.561 0.100 1 42 8 8 GLN H H 8.206 0.010 1 43 8 8 GLN HA H 4.137 0.010 1 44 8 8 GLN HB2 H 2.112 0.010 2 45 8 8 GLN HB3 H 2.112 0.010 2 46 8 8 GLN HG2 H 2.360 0.010 1 47 8 8 GLN HG3 H 2.496 0.010 1 48 8 8 GLN N N 119.470 0.100 1 49 9 9 GLY H H 8.272 0.010 1 50 9 9 GLY HA2 H 3.928 0.010 1 51 9 9 GLY HA3 H 3.721 0.010 1 52 9 9 GLY N N 108.212 0.100 1 53 10 10 ILE H H 8.433 0.010 1 54 10 10 ILE HA H 3.769 0.010 1 55 10 10 ILE HB H 1.987 0.010 1 56 10 10 ILE HD1 H 0.834 0.010 1 57 10 10 ILE HG12 H 1.166 0.010 2 58 10 10 ILE HG13 H 1.166 0.010 2 59 10 10 ILE HG2 H 0.922 0.010 1 60 10 10 ILE N N 120.895 0.100 1 61 11 11 GLY H H 8.288 0.010 1 62 11 11 GLY HA2 H 3.947 0.010 1 63 11 11 GLY HA3 H 3.763 0.010 1 64 11 11 GLY N N 107.425 0.100 1 65 12 12 ARG H H 7.902 0.010 1 66 12 12 ARG HA H 4.179 0.010 1 67 12 12 ARG HB2 H 2.008 0.010 2 68 12 12 ARG HB3 H 2.008 0.010 2 69 12 12 ARG HD2 H 3.161 0.010 2 70 12 12 ARG HD3 H 3.161 0.010 2 71 12 12 ARG HE H 7.636 0.010 1 72 12 12 ARG HG2 H 1.817 0.010 1 73 12 12 ARG HG3 H 1.728 0.010 1 74 12 12 ARG N N 121.056 0.100 1 75 12 12 ARG NE N 83.769 0.100 1 76 13 13 VAL H H 7.952 0.010 1 77 13 13 VAL HA H 3.788 0.010 1 78 13 13 VAL HB H 2.296 0.010 1 79 13 13 VAL HG1 H 1.092 0.010 2 80 13 13 VAL HG2 H 0.956 0.010 2 81 13 13 VAL N N 118.823 0.100 1 82 14 14 ALA H H 8.649 0.010 1 83 14 14 ALA HA H 3.897 0.010 1 84 14 14 ALA HB H 1.480 0.010 1 85 14 14 ALA N N 120.922 0.100 1 86 15 15 TYR H H 8.008 0.010 1 87 15 15 TYR HA H 4.072 0.010 1 88 15 15 TYR HB2 H 3.077 0.010 2 89 15 15 TYR HB3 H 3.077 0.010 2 90 15 15 TYR HD1 H 6.557 0.010 3 91 15 15 TYR HD2 H 6.557 0.010 3 92 15 15 TYR HE1 H 6.282 0.010 3 93 15 15 TYR HE2 H 6.282 0.010 3 94 15 15 TYR N N 117.954 0.100 1 95 16 16 TRP H H 7.900 0.010 1 96 16 16 TRP HA H 4.180 0.010 1 97 16 16 TRP HB2 H 3.406 0.010 1 98 16 16 TRP HB3 H 3.333 0.010 1 99 16 16 TRP HD1 H 7.385 0.010 1 100 16 16 TRP HE1 H 10.733 0.010 1 101 16 16 TRP HE3 H 7.488 0.010 1 102 16 16 TRP HH2 H 7.175 0.010 1 103 16 16 TRP HZ2 H 7.531 0.010 1 104 16 16 TRP HZ3 H 6.981 0.010 1 105 16 16 TRP N N 120.393 0.100 1 106 16 16 TRP NE1 N 129.666 0.100 1 107 17 17 VAL H H 8.809 0.010 1 108 17 17 VAL HA H 3.512 0.010 1 109 17 17 VAL HB H 2.159 0.010 1 110 17 17 VAL HG1 H 1.094 0.010 2 111 17 17 VAL HG2 H 0.887 0.010 2 112 17 17 VAL N N 119.371 0.100 1 113 18 18 GLY H H 8.412 0.010 1 114 18 18 GLY HA2 H 3.812 0.010 1 115 18 18 GLY HA3 H 3.612 0.010 1 116 18 18 GLY N N 106.142 0.100 1 117 19 19 LYS H H 8.133 0.010 1 118 19 19 LYS HA H 4.211 0.010 1 119 19 19 LYS HB2 H 1.670 0.010 2 120 19 19 LYS HB3 H 1.670 0.010 2 121 19 19 LYS HD2 H 1.750 0.010 2 122 19 19 LYS HD3 H 1.750 0.010 2 123 19 19 LYS HG2 H 1.320 0.010 2 124 19 19 LYS HG3 H 1.320 0.010 2 125 19 19 LYS N N 122.321 0.100 1 126 20 20 ALA H H 7.749 0.010 1 127 20 20 ALA HA H 3.913 0.010 1 128 20 20 ALA HB H 1.664 0.010 1 129 20 20 ALA N N 121.056 0.100 1 130 21 21 LEU H H 8.258 0.010 1 131 21 21 LEU HA H 4.029 0.010 1 132 21 21 LEU HB2 H 1.836 0.010 2 133 21 21 LEU HB3 H 1.836 0.010 2 134 21 21 LEU HD1 H 0.826 0.010 2 135 21 21 LEU HD2 H 0.826 0.010 2 136 21 21 LEU HG H 1.488 0.010 1 137 21 21 LEU N N 115.814 0.100 1 138 22 22 GLY H H 7.924 0.010 1 139 22 22 GLY HA2 H 3.858 0.010 2 140 22 22 GLY HA3 H 3.858 0.010 2 141 22 22 GLY N N 105.736 0.100 1 142 23 23 ASN H H 7.839 0.010 1 143 23 23 ASN HA H 4.710 0.010 1 144 23 23 ASN HB2 H 2.820 0.010 1 145 23 23 ASN HB3 H 2.715 0.010 1 146 23 23 ASN HD21 H 7.584 0.010 1 147 23 23 ASN HD22 H 7.003 0.010 1 148 23 23 ASN N N 118.092 0.100 1 149 23 23 ASN ND2 N 112.878 0.100 1 150 24 24 LEU H H 7.927 0.010 1 151 24 24 LEU HA H 4.207 0.010 1 152 24 24 LEU HB2 H 1.794 0.010 2 153 24 24 LEU HB3 H 1.794 0.010 2 154 24 24 LEU HD1 H 0.866 0.010 2 155 24 24 LEU HD2 H 0.866 0.010 2 156 24 24 LEU HG H 1.604 0.010 1 157 24 24 LEU N N 120.503 0.100 1 158 25 25 SER H H 8.127 0.010 1 159 25 25 SER HA H 4.277 0.010 1 160 25 25 SER HB2 H 3.863 0.010 2 161 25 25 SER HB3 H 3.863 0.010 2 162 25 25 SER N N 113.867 0.100 1 163 26 26 ASP H H 8.225 0.010 1 164 26 26 ASP HA H 4.656 0.010 1 165 26 26 ASP HB2 H 2.888 0.010 2 166 26 26 ASP HB3 H 2.888 0.010 2 167 26 26 ASP N N 119.493 0.100 1 168 27 27 VAL H H 7.838 0.010 1 169 27 27 VAL HA H 3.967 0.010 1 170 27 27 VAL HB H 2.147 0.010 1 171 27 27 VAL HG1 H 0.961 0.010 2 172 27 27 VAL HG2 H 0.923 0.010 2 173 27 27 VAL N N 118.559 0.100 1 174 28 28 ASN H H 8.335 0.010 1 175 28 28 ASN HA H 4.598 0.010 1 176 28 28 ASN HB2 H 2.856 0.010 1 177 28 28 ASN HB3 H 2.785 0.010 1 178 28 28 ASN HD21 H 6.877 0.010 1 179 28 28 ASN HD22 H 7.644 0.010 1 180 28 28 ASN N N 120.376 0.100 1 181 28 28 ASN ND2 N 112.432 0.100 1 182 29 29 GLN H H 8.269 0.010 1 183 29 29 GLN HA H 4.160 0.010 1 184 29 29 GLN HB2 H 2.117 0.010 1 185 29 29 GLN HB3 H 1.974 0.010 1 186 29 29 GLN HE21 H 7.488 0.010 1 187 29 29 GLN HE22 H 6.822 0.010 1 188 29 29 GLN HG2 H 2.351 0.010 2 189 29 29 GLN HG3 H 2.351 0.010 2 190 29 29 GLN N N 119.888 0.100 1 191 29 29 GLN NE2 N 111.912 0.100 1 192 30 30 ALA H H 8.188 0.010 1 193 30 30 ALA HA H 4.176 0.010 1 194 30 30 ALA HB H 1.390 0.010 1 195 30 30 ALA N N 122.938 0.100 1 196 31 31 SER H H 8.071 0.010 1 197 31 31 SER HA H 4.309 0.010 1 198 31 31 SER HB2 H 3.840 0.010 1 199 31 31 SER HB3 H 3.905 0.010 1 200 31 31 SER N N 113.393 0.100 1 201 32 32 ARG H H 8.132 0.010 1 202 32 32 ARG HA H 4.215 0.010 1 203 32 32 ARG HB2 H 1.863 0.010 2 204 32 32 ARG HB3 H 1.863 0.010 2 205 32 32 ARG HD2 H 3.148 0.010 2 206 32 32 ARG HD3 H 3.148 0.010 2 207 32 32 ARG HE H 7.289 0.010 1 208 32 32 ARG HG2 H 1.628 0.010 2 209 32 32 ARG HG3 H 1.628 0.010 2 210 32 32 ARG N N 121.679 0.100 1 211 32 32 ARG NE N 84.418 0.100 1 212 33 33 ILE H H 7.812 0.010 1 213 33 33 ILE HA H 4.013 0.010 1 214 33 33 ILE HB H 1.830 0.010 1 215 33 33 ILE HD1 H 0.832 0.010 1 216 33 33 ILE HG12 H 1.664 0.010 2 217 33 33 ILE HG13 H 1.664 0.010 2 218 33 33 ILE HG2 H 1.142 0.010 1 219 33 33 ILE N N 118.969 0.100 1 220 34 34 ASN H H 8.279 0.010 1 221 34 34 ASN HA H 4.651 0.010 1 222 34 34 ASN HB2 H 2.809 0.010 1 223 34 34 ASN HB3 H 2.703 0.010 1 224 34 34 ASN HD21 H 7.587 0.010 1 225 34 34 ASN HD22 H 6.875 0.010 1 226 34 34 ASN N N 121.552 0.100 1 227 34 34 ASN ND2 N 112.400 0.100 1 228 35 35 ARG H H 8.185 0.010 1 229 35 35 ARG HA H 4.243 0.010 1 230 35 35 ARG HB2 H 1.736 0.010 2 231 35 35 ARG HB3 H 1.736 0.010 2 232 35 35 ARG HG2 H 1.384 0.010 2 233 35 35 ARG HG3 H 1.384 0.010 2 234 35 35 ARG N N 121.452 0.100 1 235 35 35 ARG NE N 84.418 0.100 1 236 36 36 LYS H H 8.239 0.010 1 237 36 36 LYS HA H 4.238 0.010 1 238 36 36 LYS HB2 H 1.725 0.010 1 239 36 36 LYS HB3 H 1.725 0.010 1 240 36 36 LYS HD2 H 1.836 0.010 1 241 36 36 LYS HD3 H 1.836 0.010 1 242 36 36 LYS HE2 H 3.140 0.010 1 243 36 36 LYS HE3 H 3.140 0.010 1 244 36 36 LYS HG2 H 1.609 0.010 1 245 36 36 LYS HG3 H 1.609 0.010 1 246 36 36 LYS N N 121.679 0.100 1 247 37 37 LYS H H 8.239 0.010 1 248 37 37 LYS HA H 4.238 0.010 1 249 37 37 LYS HB2 H 1.725 0.010 1 250 37 37 LYS HB3 H 1.725 0.010 1 251 37 37 LYS HD2 H 1.836 0.010 1 252 37 37 LYS HD3 H 1.836 0.010 1 253 37 37 LYS HE2 H 3.140 0.010 1 254 37 37 LYS HE3 H 3.140 0.010 1 255 37 37 LYS HG2 H 1.609 0.010 1 256 37 37 LYS HG3 H 1.609 0.010 1 257 37 37 LYS N N 121.679 0.100 1 258 38 38 LYS H H 8.239 0.010 1 259 38 38 LYS HA H 4.238 0.010 1 260 38 38 LYS HB2 H 1.725 0.010 1 261 38 38 LYS HB3 H 1.725 0.010 1 262 38 38 LYS HD2 H 1.836 0.010 1 263 38 38 LYS HD3 H 1.836 0.010 1 264 38 38 LYS HE2 H 3.140 0.010 1 265 38 38 LYS HE3 H 3.140 0.010 1 266 38 38 LYS HG2 H 1.609 0.010 1 267 38 38 LYS HG3 H 1.609 0.010 1 268 38 38 LYS N N 121.679 0.100 1 269 39 39 HIS H H 8.254 0.010 1 270 39 39 HIS HA H 4.508 0.010 1 271 39 39 HIS HB2 H 3.197 0.010 1 272 39 39 HIS HB3 H 3.092 0.010 1 273 39 39 HIS N N 122.706 0.100 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 $lcnGaTFE stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lcnGa _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 THR H H 8.04 0.01 1 2 2 2 THR HA H 4.267 0.02 1 3 2 2 THR HB H 4.208 0.02 1 4 2 2 THR HG2 H 1.244 0.02 1 5 2 2 THR N N 111.883 0.2 1 6 3 3 TRP H H 7.613 0.01 1 7 3 3 TRP HA H 4.612 0.02 1 8 3 3 TRP HB2 H 3.367 0.02 2 9 3 3 TRP HB3 H 3.367 0.02 2 10 3 3 TRP HD1 H 7.174 0.02 1 11 3 3 TRP HE1 H 9.462 0.02 1 12 3 3 TRP HE3 H 7.631 0.02 1 13 3 3 TRP HH2 H 7.272 0.02 1 14 3 3 TRP HZ2 H 7.48 0.02 1 15 3 3 TRP HZ3 H 7.202 0.02 1 16 3 3 TRP N N 118.963 0.2 1 17 3 3 TRP NE1 N 126.499 0.2 1 18 4 4 ASP H H 7.533 0.01 1 19 4 4 ASP HA H 4.595 0.02 1 20 4 4 ASP HB2 H 2.757 0.02 1 21 4 4 ASP HB3 H 2.643 0.02 1 22 4 4 ASP N N 116.083 0.2 1 23 5 5 ASP H H 7.8 0.01 1 24 5 5 ASP HA H 4.647 0.02 1 25 5 5 ASP HB2 H 2.981 0.02 2 26 5 5 ASP HB3 H 2.981 0.02 2 27 5 5 ASP N N 117.813 0.2 1 28 6 6 ILE H H 7.753 0.01 1 29 6 6 ILE HA H 4.041 0.02 1 30 6 6 ILE HB H 1.989 0.02 1 31 6 6 ILE HD1 H 1.002 0.02 1 32 6 6 ILE HG12 H 1.293 0.02 2 33 6 6 ILE HG13 H 1.293 0.02 2 34 6 6 ILE N N 119.511 0.2 1 35 7 7 GLY H H 8.128 0.01 1 36 7 7 GLY HA2 H 3.88 0.02 2 37 7 7 GLY HA3 H 3.88 0.02 2 38 7 7 GLY N N 107.173 0.2 1 39 8 8 GLN H H 7.91 0.01 1 40 8 8 GLN HA H 4.287 0.02 1 41 8 8 GLN HB2 H 2.227 0.02 1 42 8 8 GLN HB3 H 2.172 0.02 1 43 8 8 GLN HG2 H 2.521 0.02 1 44 8 8 GLN HG3 H 2.452 0.02 1 45 8 8 GLN N N 117.838 0.2 1 46 9 9 GLY H H 8.029 0.01 1 47 9 9 GLY HA2 H 4.003 0.02 2 48 9 9 GLY HA3 H 4.003 0.02 2 49 9 9 GLY N N 107.161 0.2 1 50 10 10 ILE H H 7.714 0.01 1 51 10 10 ILE HA H 4.27 0.02 1 52 10 10 ILE HB H 2.028 0.02 1 53 10 10 ILE HG12 H 1.742 0.02 2 54 10 10 ILE HG13 H 1.742 0.02 2 55 10 10 ILE N N 119.009 0.2 1 56 11 11 GLY H H 8.188 0.01 1 57 11 11 GLY HA2 H 3.91 0.02 2 58 11 11 GLY HA3 H 3.91 0.02 2 59 11 11 GLY N N 106.247 0.2 1 60 12 12 ARG H H 8.062 0.01 1 61 12 12 ARG HA H 4.026 0.02 1 62 12 12 ARG HB2 H 1.986 0.02 2 63 12 12 ARG HB3 H 1.986 0.02 2 64 12 12 ARG N N 121.229 0.2 1 65 13 13 VAL H H 7.707 0.01 1 66 13 13 VAL HA H 3.962 0.02 1 67 13 13 VAL HB H 2.359 0.02 1 68 13 13 VAL HG1 H 1.109 0.02 2 69 13 13 VAL HG2 H 1.109 0.02 2 70 13 13 VAL N N 119.009 0.2 1 71 14 14 ALA H H 8.451 0.01 1 72 14 14 ALA HA H 4.12 0.02 1 73 14 14 ALA HB H 1.556 0.02 1 74 14 14 ALA N N 120.108 0.2 1 75 15 15 TYR H H 8.029 0.01 1 76 15 15 TYR HA H 4.139 0.02 1 77 15 15 TYR HB2 H 3.168 0.02 2 78 15 15 TYR HB3 H 3.168 0.02 2 79 15 15 TYR HD1 H 6.648 0.02 3 80 15 15 TYR HD2 H 6.648 0.02 3 81 15 15 TYR HE1 H 6.449 0.02 3 82 15 15 TYR HE2 H 6.449 0.02 3 83 15 15 TYR N N 117.85 0.2 1 84 16 16 TRP H H 8.031 0.01 1 85 16 16 TRP HA H 4.369 0.02 1 86 16 16 TRP HB2 H 3.575 0.02 1 87 16 16 TRP HB3 H 3.507 0.02 1 88 16 16 TRP HD1 H 7.447 0.02 1 89 16 16 TRP HE1 H 9.396 0.02 1 90 16 16 TRP HE3 H 7.73 0.02 1 91 16 16 TRP HH2 H 7.3 0.02 1 92 16 16 TRP HZ2 H 7.51 0.02 1 93 16 16 TRP HZ3 H 7.181 0.02 1 94 16 16 TRP N N 120.111 0.2 1 95 16 16 TRP NE1 N 124.582 0.2 1 96 17 17 VAL H H 8.966 0.01 1 97 17 17 VAL HA H 3.716 0.02 1 98 17 17 VAL HB H 2.183 0.02 1 99 17 17 VAL HG1 H 1.021 0.02 2 100 17 17 VAL HG2 H 1.203 0.02 2 101 17 17 VAL N N 120.639 0.2 1 102 18 18 GLY H H 8.202 0.01 1 103 18 18 GLY HA2 H 3.83 0.02 2 104 18 18 GLY HA3 H 3.83 0.02 2 105 18 18 GLY N N 104.907 0.2 1 106 19 19 LYS H H 7.833 0.01 1 107 19 19 LYS HA H 4.042 0.02 1 108 19 19 LYS HB2 H 1.837 0.02 2 109 19 19 LYS HB3 H 1.837 0.02 2 110 19 19 LYS HG2 H 1.291 0.02 2 111 19 19 LYS HG3 H 1.291 0.02 2 112 19 19 LYS N N 121.241 0.2 1 113 20 20 ALA H H 8.25 0.01 1 114 20 20 ALA HA H 4.135 0.02 1 115 20 20 ALA HB H 1.535 0.02 1 116 20 20 ALA N N 123.47 0.2 1 117 21 21 LEU H H 8.747 0.01 1 118 21 21 LEU HA H 4.23 0.02 1 119 21 21 LEU HB2 H 1.932 0.02 2 120 21 21 LEU HB3 H 1.932 0.02 2 121 21 21 LEU HD1 H 0.926 0.02 2 122 21 21 LEU HD2 H 0.926 0.02 2 123 21 21 LEU HG H 1.57 0.02 1 124 21 21 LEU N N 117.62 0.2 1 125 22 22 GLY H H 8.348 0.01 1 126 22 22 GLY HA2 H 3.87 0.02 2 127 22 22 GLY HA3 H 3.87 0.02 2 128 22 22 GLY N N 108.306 0.2 1 129 23 23 ASN H H 8.21 0.01 1 130 23 23 ASN HA H 4.616 0.02 1 131 23 23 ASN HB2 H 3.05 0.02 1 132 23 23 ASN HB3 H 2.847 0.02 1 133 23 23 ASN HD21 H 7.049 0.02 1 134 23 23 ASN HD22 H 6.296 0.02 1 135 23 23 ASN N N 120.106 0.2 1 136 23 23 ASN ND2 N 107.446 0.2 1 137 24 24 LEU H H 8.433 0.01 1 138 24 24 LEU HA H 4.192 0.02 1 139 24 24 LEU HB2 H 1.906 0.02 2 140 24 24 LEU HB3 H 1.906 0.02 2 141 24 24 LEU HD1 H 0.978 0.02 2 142 24 24 LEU HD2 H 0.978 0.02 2 143 24 24 LEU HG H 1.561 0.02 1 144 24 24 LEU N N 119.979 0.2 1 145 25 25 SER H H 8.439 0.01 1 146 25 25 SER HA H 4.268 0.02 1 147 25 25 SER HB2 H 4.081 0.02 2 148 25 25 SER HB3 H 4.081 0.02 2 149 25 25 SER N N 114.516 0.2 1 150 26 26 ASP H H 8.159 0.01 1 151 26 26 ASP HA H 4.618 0.02 1 152 26 26 ASP HB2 H 3.325 0.02 1 153 26 26 ASP HB3 H 2.997 0.02 1 154 26 26 ASP N N 121.164 0.2 1 155 27 27 VAL H H 8.362 0.01 1 156 27 27 VAL HA H 3.802 0.02 1 157 27 27 VAL HB H 2.29 0.02 1 158 27 27 VAL HG1 H 1.041 0.02 2 159 27 27 VAL HG2 H 1.167 0.02 2 160 27 27 VAL N N 120.084 0.2 1 161 28 28 ASN H H 8.475 0.01 1 162 28 28 ASN HA H 4.455 0.02 1 163 28 28 ASN HB2 H 3.056 0.02 1 164 28 28 ASN HB3 H 2.856 0.02 1 165 28 28 ASN HD21 H 7.453 0.02 1 166 28 28 ASN HD22 H 6.299 0.02 1 167 28 28 ASN N N 119.6 0.2 1 168 28 28 ASN ND2 N 108.229 0.2 1 169 29 29 GLN H H 8.39 0.01 1 170 29 29 GLN HA H 4.202 0.02 1 171 29 29 GLN HB2 H 2.528 0.02 1 172 29 29 GLN HB3 H 2.309 0.02 1 173 29 29 GLN HE21 H 6.852 0.02 1 174 29 29 GLN HE22 H 6.287 0.02 1 175 29 29 GLN N N 118.975 0.2 1 176 29 29 GLN NE2 N 106.577 0.2 1 177 30 30 ALA H H 8.699 0.01 1 178 30 30 ALA HA H 4.115 0.02 1 179 30 30 ALA HB H 1.572 0.02 1 180 30 30 ALA N N 121.352 0.2 1 181 31 31 SER H H 8.439 0.01 1 182 31 31 SER HA H 4.269 0.02 1 183 31 31 SER HB2 H 4.051 0.02 2 184 31 31 SER HB3 H 4.051 0.02 2 185 31 31 SER N N 112.789 0.2 1 186 32 32 ARG H H 7.786 0.01 1 187 32 32 ARG HA H 4.122 0.02 1 188 32 32 ARG HB2 H 2.077 0.02 1 189 32 32 ARG HB3 H 1.989 0.02 1 190 32 32 ARG HD2 H 3.25 0.02 2 191 32 32 ARG HD3 H 3.25 0.02 2 192 32 32 ARG N N 121.801 0.2 1 193 33 33 ILE H H 8.217 0.01 1 194 33 33 ILE HA H 3.786 0.02 1 195 33 33 ILE HB H 2.002 0.02 1 196 33 33 ILE HG12 H 1.221 0.02 2 197 33 33 ILE HG13 H 1.221 0.02 2 198 33 33 ILE HG2 H 0.962 0.02 1 199 33 33 ILE N N 119.411 0.2 1 200 34 34 ASN H H 8.334 0.01 1 201 34 34 ASN HA H 4.49 0.02 1 202 34 34 ASN HB2 H 2.975 0.02 1 203 34 34 ASN HB3 H 2.78 0.02 1 204 34 34 ASN HD21 H 7.336 0.02 1 205 34 34 ASN HD22 H 6.403 0.02 1 206 34 34 ASN N N 116.76 0.2 1 207 34 34 ASN ND2 N 108.402 0.2 1 208 35 35 ARG H H 7.95 0.01 1 209 35 35 ARG HA H 4.188 0.02 1 210 35 35 ARG HB2 H 2.036 0.02 2 211 35 35 ARG HB3 H 2.036 0.02 2 212 35 35 ARG N N 117.85 0.2 1 213 36 36 LYS H H 7.808 0.01 1 214 36 36 LYS HA H 4.262 0.02 1 215 36 36 LYS HB2 H 1.932 0.02 2 216 36 36 LYS HB3 H 1.932 0.02 2 217 36 36 LYS HD2 H 1.752 0.02 2 218 36 36 LYS HD3 H 1.752 0.02 2 219 36 36 LYS HE2 H 2.998 0.02 2 220 36 36 LYS HE3 H 2.998 0.02 2 221 36 36 LYS HG2 H 1.5 0.02 2 222 36 36 LYS HG3 H 1.5 0.02 2 223 36 36 LYS N N 117.958 0.2 1 224 37 37 LYS H H 8.095 0.01 1 225 37 37 LYS HA H 4.215 0.02 1 226 37 37 LYS HB2 H 1.685 0.02 1 227 37 37 LYS HB3 H 1.685 0.02 1 228 37 37 LYS HD2 H 1.95 0.02 1 229 37 37 LYS HD3 H 1.95 0.02 1 230 37 37 LYS HE2 H 3.011 0.02 1 231 37 37 LYS HE3 H 3.011 0.02 1 232 37 37 LYS HG2 H 1.508 0.02 1 233 37 37 LYS HG3 H 1.508 0.02 1 234 37 37 LYS N N 117.826 0.2 1 235 38 38 LYS H H 8.095 0.01 1 236 38 38 LYS HA H 4.215 0.02 1 237 38 38 LYS HB2 H 1.685 0.02 1 238 38 38 LYS HB3 H 1.685 0.02 1 239 38 38 LYS HD2 H 1.95 0.02 1 240 38 38 LYS HD3 H 1.95 0.02 1 241 38 38 LYS HE2 H 3.011 0.02 1 242 38 38 LYS HE3 H 3.011 0.02 1 243 38 38 LYS HG2 H 1.508 0.02 1 244 38 38 LYS HG3 H 1.508 0.02 1 245 38 38 LYS N N 117.826 0.2 1 246 39 39 HIS H H 7.952 0.01 1 247 39 39 HIS HA H 4.7 0.02 1 248 39 39 HIS HB2 H 3.455 0.02 1 249 39 39 HIS HB3 H 3.283 0.02 1 250 39 39 HIS HD2 H 7.295 0.02 1 251 39 39 HIS HE1 H 8.453 0.02 1 252 39 39 HIS N N 116.169 0.2 1 stop_ save_