data_25717 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PltL-pyrrolyl ; _BMRB_accession_number 25717 _BMRB_flat_file_name bmr25717.str _Entry_type original _Submission_date 2015-07-17 _Accession_date 2015-07-17 _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 Jaremko Matt J. . 2 Lee D. John . 3 Burkart Michael D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 313 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-09-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25716 'In complex with PNS' stop_ _Original_release_date 2015-09-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Substrate Sequestration in the Pyoluteorin Type II Peptidyl Carrier Protein PltL ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26340431 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Matt J. . 2 Lee D. John . 3 Opella Stanley J. . 4 Burkart Michael D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 137 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11546 _Page_last 11549 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PltL-pyrrolyl _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity entity_4EM $entity_4EM 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10562.150 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MDGEEVKEKIRRYIMEDLIG PSAKEDELDDQTPLLEWGIL NSMNIVKLMVYIRDEMGVSI PSTHITGKYFKDLNAISRTV EQLKAESALE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLY 4 GLU 5 GLU 6 VAL 7 LYS 8 GLU 9 LYS 10 ILE 11 ARG 12 ARG 13 TYR 14 ILE 15 MET 16 GLU 17 ASP 18 LEU 19 ILE 20 GLY 21 PRO 22 SER 23 ALA 24 LYS 25 GLU 26 ASP 27 GLU 28 LEU 29 ASP 30 ASP 31 GLN 32 THR 33 PRO 34 LEU 35 LEU 36 GLU 37 TRP 38 GLY 39 ILE 40 LEU 41 ASN 42 SER 43 MET 44 ASN 45 ILE 46 VAL 47 LYS 48 LEU 49 MET 50 VAL 51 TYR 52 ILE 53 ARG 54 ASP 55 GLU 56 MET 57 GLY 58 VAL 59 SER 60 ILE 61 PRO 62 SER 63 THR 64 HIS 65 ILE 66 THR 67 GLY 68 LYS 69 TYR 70 PHE 71 LYS 72 ASP 73 LEU 74 ASN 75 ALA 76 ILE 77 SER 78 ARG 79 THR 80 VAL 81 GLU 82 GLN 83 LEU 84 LYS 85 ALA 86 GLU 87 SER 88 ALA 89 LEU 90 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_4EM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_4EM ((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate)" _BMRB_code 4EM _PDB_code 4EM _Molecular_mass 434.381 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? N44 N44 N . 0 . ? C45 C45 C . 0 . ? O46 O46 O . 0 . ? C47 C47 C . 0 . ? C49 C49 C . 0 . ? C51 C51 C . 0 . ? C50 C50 C . 0 . ? N48 N48 N . 0 . ? H26 H26 H . 0 . ? H281 H281 H . 0 . ? H283 H283 H . 0 . ? H303 H303 H . 0 . ? H301 H301 H . 0 . ? H302 H302 H . 0 . ? H312 H312 H . 0 . ? H313 H313 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H373 H373 H . 0 . ? H372 H372 H . 0 . ? H382 H382 H . 0 . ? H383 H383 H . 0 . ? H41 H41 H . 0 . ? H423 H423 H . 0 . ? H422 H422 H . 0 . ? H433 H433 H . 0 . ? H432 H432 H . 0 . ? H44 H44 H . 0 . ? H49 H49 H . 0 . ? H51 H51 H . 0 . ? H50 H50 H . 0 . ? H48 H48 H . 0 . ? O24 O24 O . 0 . ? H24 H24 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C50 N48 ? ? DOUB C50 C51 ? ? SING N48 C47 ? ? SING C51 C49 ? ? DOUB C47 C49 ? ? SING C47 C45 ? ? DOUB O25 P24 ? ? SING C45 N44 ? ? DOUB C45 O46 ? ? SING N44 C43 ? ? SING P24 O27 ? ? SING P24 O26 ? ? SING C43 C42 ? ? SING O27 C28 ? ? SING C30 C29 ? ? DOUB O35 C34 ? ? SING C28 C29 ? ? SING C42 N41 ? ? SING C29 C32 ? ? SING C29 C31 ? ? SING C32 C34 ? ? SING C32 O33 ? ? SING N41 C39 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING C39 C38 ? ? DOUB C39 O40 ? ? SING C37 C38 ? ? SING O26 H26 ? ? SING C28 H281 ? ? SING C28 H283 ? ? SING C30 H303 ? ? SING C30 H301 ? ? SING C30 H302 ? ? SING C31 H312 ? ? SING C31 H313 ? ? SING C31 H311 ? ? SING C32 H32 ? ? SING O33 H33 ? ? SING N36 H36 ? ? SING C37 H373 ? ? SING C37 H372 ? ? SING C38 H382 ? ? SING C38 H383 ? ? SING N41 H41 ? ? SING C42 H423 ? ? SING C42 H422 ? ? SING C43 H433 ? ? SING C43 H432 ? ? SING N44 H44 ? ? SING C49 H49 ? ? SING C51 H51 ? ? SING C50 H50 ? ? SING N48 H48 ? ? SING P24 O24 ? ? SING O24 H24 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity g-proteobacteria 220664 Bacteria . . . PltL 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 $entity 'recombinant technology' . Escherichia coli . pet22b 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 $entity . mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . 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 . 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 Varian _Model 'VS 500' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 600' _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'VS 800' _Field_strength 800 _Details . 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-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 pH 7.4 . pH pressure 1 . atm temperature 298.15 . 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 carbons' ppm 0 internal indirect . . . 1 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ASP HA H 4.703 0.001 . 2 2 2 ASP HB2 H 2.777 0.003 . 3 2 2 ASP HB3 H 2.777 0.003 . 4 2 2 ASP CA C 54.038 0.047 . 5 2 2 ASP CB C 41.540 0.008 . 6 3 3 GLY H H 8.713 0.000 . 7 3 3 GLY HA2 H 3.986 0.002 . 8 3 3 GLY HA3 H 3.805 0.009 . 9 3 3 GLY CA C 46.637 0.035 . 10 3 3 GLY N N 109.391 0.000 . 11 4 4 GLU H H 8.276 0.002 . 12 4 4 GLU HA H 4.200 0.006 . 13 4 4 GLU HB2 H 2.112 0.001 . 14 4 4 GLU HB3 H 2.069 0.000 . 15 4 4 GLU HG2 H 2.330 0.000 . 16 4 4 GLU HG3 H 2.255 0.000 . 17 4 4 GLU CA C 58.109 0.000 . 18 4 4 GLU CB C 29.787 0.035 . 19 4 4 GLU CG C 36.546 0.027 . 20 4 4 GLU N N 120.625 0.000 . 21 5 5 GLU H H 8.253 0.003 . 22 5 5 GLU HA H 4.174 0.002 . 23 5 5 GLU HB2 H 2.109 0.004 . 24 5 5 GLU HB3 H 2.109 0.004 . 25 5 5 GLU HG2 H 2.385 0.008 . 26 5 5 GLU HG3 H 2.385 0.008 . 27 5 5 GLU CA C 58.620 0.018 . 28 5 5 GLU CB C 29.819 0.000 . 29 5 5 GLU CG C 36.423 0.000 . 30 5 5 GLU N N 121.687 0.021 . 31 6 6 VAL H H 8.141 0.005 . 32 6 6 VAL HA H 3.592 0.005 . 33 6 6 VAL HB H 2.222 0.002 . 34 6 6 VAL HG1 H 1.058 0.002 . 35 6 6 VAL HG2 H 0.950 0.001 . 36 6 6 VAL CA C 66.608 0.010 . 37 6 6 VAL CB C 32.019 0.019 . 38 6 6 VAL CG1 C 22.819 0.096 . 39 6 6 VAL CG2 C 21.632 0.000 . 40 6 6 VAL N N 120.224 0.014 . 41 7 7 LYS H H 8.094 0.005 . 42 7 7 LYS HA H 3.773 0.004 . 43 7 7 LYS HB2 H 1.931 0.002 . 44 7 7 LYS HB3 H 1.857 0.001 . 45 7 7 LYS HG2 H 1.402 0.002 . 46 7 7 LYS HG3 H 1.402 0.002 . 47 7 7 LYS HD2 H 1.734 0.002 . 48 7 7 LYS HD3 H 1.657 0.000 . 49 7 7 LYS HE2 H 2.920 0.004 . 50 7 7 LYS HE3 H 2.881 0.001 . 51 7 7 LYS CA C 60.822 0.003 . 52 7 7 LYS CB C 32.270 0.039 . 53 7 7 LYS CG C 25.058 0.016 . 54 7 7 LYS CD C 29.379 0.002 . 55 7 7 LYS CE C 41.644 0.003 . 56 7 7 LYS N N 118.695 0.018 . 57 8 8 GLU H H 7.872 0.006 . 58 8 8 GLU HA H 4.173 0.006 . 59 8 8 GLU HB2 H 2.128 0.000 . 60 8 8 GLU HB3 H 2.068 0.000 . 61 8 8 GLU HG2 H 2.391 0.001 . 62 8 8 GLU HG3 H 2.368 0.001 . 63 8 8 GLU CA C 58.823 0.093 . 64 8 8 GLU CB C 29.145 0.016 . 65 8 8 GLU CG C 35.547 0.076 . 66 8 8 GLU N N 117.160 0.016 . 67 9 9 LYS H H 8.099 0.010 . 68 9 9 LYS HA H 4.073 0.008 . 69 9 9 LYS HB2 H 2.151 0.002 . 70 9 9 LYS HB3 H 1.980 0.002 . 71 9 9 LYS HG2 H 1.763 0.002 . 72 9 9 LYS HG3 H 1.520 0.004 . 73 9 9 LYS HD2 H 1.683 0.001 . 74 9 9 LYS HD3 H 1.683 0.001 . 75 9 9 LYS HE2 H 2.975 0.002 . 76 9 9 LYS HE3 H 2.975 0.002 . 77 9 9 LYS CA C 59.881 0.024 . 78 9 9 LYS CB C 32.425 0.039 . 79 9 9 LYS CG C 26.318 0.041 . 80 9 9 LYS CD C 29.707 0.051 . 81 9 9 LYS CE C 41.971 0.000 . 82 9 9 LYS N N 119.680 0.028 . 83 10 10 ILE H H 8.206 0.005 . 84 10 10 ILE HA H 3.707 0.006 . 85 10 10 ILE HB H 1.923 0.003 . 86 10 10 ILE HG12 H 1.986 0.002 . 87 10 10 ILE HG13 H 1.045 0.001 . 88 10 10 ILE HG2 H 0.925 0.003 . 89 10 10 ILE HD1 H 0.794 0.001 . 90 10 10 ILE CA C 65.313 0.000 . 91 10 10 ILE CB C 37.492 0.000 . 92 10 10 ILE CG1 C 29.755 0.031 . 93 10 10 ILE CG2 C 18.144 0.057 . 94 10 10 ILE CD1 C 13.786 0.016 . 95 10 10 ILE N N 119.485 0.007 . 96 11 11 ARG H H 8.842 0.002 . 97 11 11 ARG HA H 3.607 0.006 . 98 11 11 ARG HB2 H 2.011 0.003 . 99 11 11 ARG HB3 H 1.940 0.004 . 100 11 11 ARG HG2 H 1.520 0.002 . 101 11 11 ARG HG3 H 1.447 0.001 . 102 11 11 ARG HD2 H 3.293 0.002 . 103 11 11 ARG HD3 H 3.184 0.002 . 104 11 11 ARG HE H 7.038 0.005 . 105 11 11 ARG CA C 60.538 0.024 . 106 11 11 ARG CB C 30.469 0.008 . 107 11 11 ARG CG C 27.582 0.031 . 108 11 11 ARG CD C 42.900 0.072 . 109 11 11 ARG N N 121.174 0.001 . 110 12 12 ARG H H 8.120 0.002 . 111 12 12 ARG HA H 3.939 0.004 . 112 12 12 ARG HB2 H 1.959 0.002 . 113 12 12 ARG HB3 H 1.900 0.002 . 114 12 12 ARG HG2 H 1.779 0.001 . 115 12 12 ARG HG3 H 1.641 0.003 . 116 12 12 ARG HD2 H 3.215 0.005 . 117 12 12 ARG HD3 H 3.215 0.005 . 118 12 12 ARG CA C 59.128 0.029 . 119 12 12 ARG CB C 29.488 0.007 . 120 12 12 ARG CG C 26.916 0.014 . 121 12 12 ARG CD C 43.093 0.045 . 122 12 12 ARG N N 116.572 0.040 . 123 13 13 TYR H H 7.742 0.002 . 124 13 13 TYR HA H 4.045 0.008 . 125 13 13 TYR HB2 H 2.514 0.001 . 126 13 13 TYR HB3 H 2.469 0.002 . 127 13 13 TYR HD1 H 6.413 0.001 . 128 13 13 TYR HD2 H 6.413 0.001 . 129 13 13 TYR HE1 H 6.376 0.004 . 130 13 13 TYR HE2 H 6.376 0.004 . 131 13 13 TYR CA C 61.862 0.006 . 132 13 13 TYR CB C 38.450 0.006 . 133 13 13 TYR CD1 C 132.579 0.058 . 134 13 13 TYR CE1 C 118.275 0.000 . 135 13 13 TYR N N 120.022 0.002 . 136 14 14 ILE H H 8.460 0.003 . 137 14 14 ILE HA H 3.231 0.004 . 138 14 14 ILE HB H 1.881 0.004 . 139 14 14 ILE HG12 H 2.176 0.004 . 140 14 14 ILE HG13 H 0.888 0.000 . 141 14 14 ILE HG2 H 0.765 0.001 . 142 14 14 ILE HD1 H 0.793 0.001 . 143 14 14 ILE CA C 65.782 0.005 . 144 14 14 ILE CB C 37.783 0.012 . 145 14 14 ILE CG1 C 29.405 0.068 . 146 14 14 ILE CG2 C 17.218 0.076 . 147 14 14 ILE CD1 C 14.394 0.082 . 148 14 14 ILE N N 117.773 0.004 . 149 15 15 MET H H 8.256 0.004 . 150 15 15 MET HA H 3.937 0.003 . 151 15 15 MET HB2 H 2.104 0.002 . 152 15 15 MET HB3 H 2.104 0.002 . 153 15 15 MET HG2 H 2.716 0.006 . 154 15 15 MET HG3 H 2.425 0.009 . 155 15 15 MET HE H 2.021 0.001 . 156 15 15 MET CA C 59.310 0.036 . 157 15 15 MET CB C 32.886 0.065 . 158 15 15 MET CG C 32.180 0.037 . 159 15 15 MET CE C 16.336 0.003 . 160 15 15 MET N N 116.188 0.002 . 161 16 16 GLU H H 8.618 0.003 . 162 16 16 GLU HA H 3.978 0.007 . 163 16 16 GLU HB2 H 1.977 0.003 . 164 16 16 GLU HB3 H 1.847 0.001 . 165 16 16 GLU HG2 H 2.417 0.004 . 166 16 16 GLU HG3 H 2.183 0.001 . 167 16 16 GLU CA C 58.739 0.026 . 168 16 16 GLU CB C 30.097 0.047 . 169 16 16 GLU CG C 36.712 0.029 . 170 16 16 GLU N N 116.424 0.002 . 171 17 17 ASP H H 8.109 0.002 . 172 17 17 ASP HA H 4.591 0.002 . 173 17 17 ASP HB2 H 1.787 0.003 . 174 17 17 ASP HB3 H 1.787 0.003 . 175 17 17 ASP CA C 55.448 0.021 . 176 17 17 ASP CB C 42.633 0.012 . 177 17 17 ASP N N 116.993 0.002 . 178 18 18 LEU H H 7.148 0.009 . 179 18 18 LEU HA H 4.484 0.007 . 180 18 18 LEU HB2 H 2.087 0.004 . 181 18 18 LEU HB3 H 1.393 0.001 . 182 18 18 LEU HG H 1.399 0.002 . 183 18 18 LEU HD1 H 0.856 0.000 . 184 18 18 LEU HD2 H 0.806 0.001 . 185 18 18 LEU CA C 56.053 0.027 . 186 18 18 LEU CB C 41.055 0.040 . 187 18 18 LEU CG C 26.512 0.080 . 188 18 18 LEU CD1 C 26.197 0.000 . 189 18 18 LEU CD2 C 23.151 0.031 . 190 18 18 LEU N N 115.680 0.002 . 191 19 19 ILE H H 8.019 0.009 . 192 19 19 ILE HA H 3.968 0.010 . 193 19 19 ILE HB H 2.064 0.003 . 194 19 19 ILE HG12 H 1.544 0.002 . 195 19 19 ILE HG13 H 1.026 0.001 . 196 19 19 ILE HG2 H 0.913 0.001 . 197 19 19 ILE HD1 H 0.845 0.000 . 198 19 19 ILE CA C 63.773 0.021 . 199 19 19 ILE CB C 37.956 0.062 . 200 19 19 ILE CG1 C 27.693 0.034 . 201 19 19 ILE CG2 C 17.518 0.023 . 202 19 19 ILE CD1 C 13.809 0.005 . 203 19 19 ILE N N 120.752 0.002 . 204 20 20 GLY H H 8.119 0.002 . 205 20 20 GLY HA2 H 4.365 0.002 . 206 20 20 GLY HA3 H 3.819 0.001 . 207 20 20 GLY CA C 44.549 0.018 . 208 20 20 GLY N N 108.656 0.003 . 209 21 21 PRO HA H 4.379 0.007 . 210 21 21 PRO HB2 H 1.975 0.012 . 211 21 21 PRO HB3 H 2.314 0.007 . 212 21 21 PRO HG2 H 2.014 0.003 . 213 21 21 PRO HG3 H 2.014 0.003 . 214 21 21 PRO HD2 H 3.694 0.008 . 215 21 21 PRO HD3 H 3.657 0.000 . 216 21 21 PRO CA C 64.363 0.050 . 217 21 21 PRO CB C 31.995 0.038 . 218 21 21 PRO CG C 27.114 0.011 . 219 21 21 PRO CD C 49.987 0.013 . 220 22 22 SER H H 8.277 0.003 . 221 22 22 SER HA H 4.391 0.002 . 222 22 22 SER HB2 H 3.926 0.001 . 223 22 22 SER HB3 H 3.835 0.003 . 224 22 22 SER CA C 58.868 0.089 . 225 22 22 SER CB C 63.563 0.092 . 226 22 22 SER N N 114.216 0.001 . 227 23 23 ALA H H 8.041 0.008 . 228 23 23 ALA HA H 4.247 0.001 . 229 23 23 ALA HB H 1.406 0.003 . 230 23 23 ALA CA C 52.769 0.032 . 231 23 23 ALA CB C 19.303 0.019 . 232 23 23 ALA N N 125.173 0.005 . 233 24 24 LYS H H 8.308 0.005 . 234 24 24 LYS HA H 4.342 0.005 . 235 24 24 LYS HB2 H 1.864 0.005 . 236 24 24 LYS HB3 H 1.708 0.004 . 237 24 24 LYS HG2 H 1.474 0.001 . 238 24 24 LYS HG3 H 1.416 0.002 . 239 24 24 LYS HD2 H 1.649 0.001 . 240 24 24 LYS HD3 H 1.649 0.001 . 241 24 24 LYS HE2 H 2.963 0.003 . 242 24 24 LYS HE3 H 2.963 0.003 . 243 24 24 LYS CA C 55.878 0.023 . 244 24 24 LYS CB C 33.158 0.019 . 245 24 24 LYS CG C 24.647 0.042 . 246 24 24 LYS CD C 28.870 0.014 . 247 24 24 LYS CE C 42.022 0.027 . 248 24 24 LYS N N 120.879 0.000 . 249 25 25 GLU H H 8.569 0.001 . 250 25 25 GLU HA H 4.104 0.008 . 251 25 25 GLU HB2 H 2.072 0.000 . 252 25 25 GLU HB3 H 1.957 0.000 . 253 25 25 GLU HG2 H 2.265 0.014 . 254 25 25 GLU HG3 H 2.265 0.014 . 255 25 25 GLU CA C 57.857 0.038 . 256 25 25 GLU CB C 29.752 0.005 . 257 25 25 GLU CG C 36.070 0.000 . 258 25 25 GLU N N 121.217 0.003 . 259 26 26 ASP H H 8.133 0.003 . 260 26 26 ASP HA H 4.566 0.002 . 261 26 26 ASP HB2 H 2.660 0.003 . 262 26 26 ASP HB3 H 2.660 0.003 . 263 26 26 ASP CA C 54.021 0.035 . 264 26 26 ASP CB C 40.687 0.065 . 265 26 26 ASP N N 117.118 0.005 . 266 27 27 GLU H H 7.854 0.005 . 267 27 27 GLU HA H 4.235 0.003 . 268 27 27 GLU HB2 H 2.070 0.001 . 269 27 27 GLU HB3 H 2.019 0.005 . 270 27 27 GLU HG2 H 2.249 0.009 . 271 27 27 GLU HG3 H 2.249 0.009 . 272 27 27 GLU CA C 56.646 0.035 . 273 27 27 GLU CB C 30.661 0.063 . 274 27 27 GLU CG C 36.177 0.000 . 275 27 27 GLU N N 118.961 0.008 . 276 28 28 LEU H H 7.668 0.007 . 277 28 28 LEU HA H 4.558 0.007 . 278 28 28 LEU HB2 H 1.670 0.000 . 279 28 28 LEU HB3 H 1.458 0.002 . 280 28 28 LEU HG H 1.565 0.001 . 281 28 28 LEU HD1 H 0.910 0.001 . 282 28 28 LEU HD2 H 0.877 0.001 . 283 28 28 LEU CA C 54.446 0.037 . 284 28 28 LEU CB C 43.272 0.027 . 285 28 28 LEU CG C 27.378 0.022 . 286 28 28 LEU CD1 C 24.826 0.097 . 287 28 28 LEU CD2 C 26.072 0.019 . 288 28 28 LEU N N 121.737 0.016 . 289 29 29 ASP H H 8.945 0.012 . 290 29 29 ASP HA H 4.813 0.010 . 291 29 29 ASP HB2 H 2.948 0.007 . 292 29 29 ASP HB3 H 2.695 0.007 . 293 29 29 ASP CA C 52.808 0.000 . 294 29 29 ASP CB C 43.104 0.037 . 295 29 29 ASP N N 126.728 0.005 . 296 30 30 ASP H H 8.493 0.006 . 297 30 30 ASP HA H 4.244 0.004 . 298 30 30 ASP HB2 H 2.719 0.003 . 299 30 30 ASP HB3 H 2.607 0.002 . 300 30 30 ASP CA C 57.353 0.041 . 301 30 30 ASP CB C 40.143 0.028 . 302 30 30 ASP N N 120.298 0.004 . 303 31 31 GLN H H 8.231 0.001 . 304 31 31 GLN HA H 4.580 0.007 . 305 31 31 GLN HB2 H 2.179 0.004 . 306 31 31 GLN HB3 H 1.918 0.003 . 307 31 31 GLN HG2 H 2.240 0.003 . 308 31 31 GLN HG3 H 2.240 0.003 . 309 31 31 GLN HE21 H 6.786 0.001 . 310 31 31 GLN HE22 H 7.683 0.002 . 311 31 31 GLN CA C 54.449 0.000 . 312 31 31 GLN CB C 30.030 0.030 . 313 31 31 GLN CG C 34.582 0.041 . 314 31 31 GLN N N 111.146 0.002 . 315 31 31 GLN NE2 N 112.653 0.008 . 316 32 32 THR H H 7.657 0.002 . 317 32 32 THR HA H 3.851 0.004 . 318 32 32 THR HB H 3.855 0.001 . 319 32 32 THR HG2 H 0.794 0.001 . 320 32 32 THR CA C 62.779 0.033 . 321 32 32 THR CB C 69.835 0.008 . 322 32 32 THR CG2 C 21.391 0.023 . 323 32 32 THR N N 123.365 0.000 . 324 33 33 PRO HA H 4.827 0.016 . 325 33 33 PRO HB2 H 1.902 0.000 . 326 33 33 PRO HB3 H 1.978 0.002 . 327 33 33 PRO HG2 H 1.574 0.005 . 328 33 33 PRO HG3 H 1.347 0.010 . 329 33 33 PRO HD2 H 3.532 0.001 . 330 33 33 PRO HD3 H 2.016 0.008 . 331 33 33 PRO CA C 61.776 0.000 . 332 33 33 PRO CB C 29.884 0.010 . 333 33 33 PRO CG C 26.931 0.023 . 334 33 33 PRO CD C 50.791 0.032 . 335 34 34 LEU H H 7.977 0.003 . 336 34 34 LEU HA H 3.820 0.004 . 337 34 34 LEU HB2 H 1.884 0.004 . 338 34 34 LEU HB3 H 1.234 0.003 . 339 34 34 LEU HG H 1.921 0.001 . 340 34 34 LEU HD1 H 0.736 0.001 . 341 34 34 LEU HD2 H 0.796 0.001 . 342 34 34 LEU CA C 57.775 0.033 . 343 34 34 LEU CB C 42.523 0.031 . 344 34 34 LEU CG C 27.058 0.035 . 345 34 34 LEU CD1 C 26.233 0.044 . 346 34 34 LEU CD2 C 23.213 0.030 . 347 34 34 LEU N N 126.593 0.005 . 348 35 35 LEU H H 8.186 0.004 . 349 35 35 LEU HA H 4.514 0.010 . 350 35 35 LEU HB2 H 1.871 0.004 . 351 35 35 LEU HB3 H 1.520 0.003 . 352 35 35 LEU HG H 1.688 0.005 . 353 35 35 LEU HD1 H 0.781 0.003 . 354 35 35 LEU HD2 H 0.676 0.001 . 355 35 35 LEU CA C 56.542 0.021 . 356 35 35 LEU CB C 41.282 0.028 . 357 35 35 LEU CG C 26.691 0.046 . 358 35 35 LEU CD1 C 25.914 0.016 . 359 35 35 LEU CD2 C 23.199 0.006 . 360 35 35 LEU N N 117.797 0.005 . 361 36 36 GLU H H 7.856 0.004 . 362 36 36 GLU HA H 4.108 0.007 . 363 36 36 GLU HB2 H 2.175 0.002 . 364 36 36 GLU HB3 H 2.063 0.000 . 365 36 36 GLU HG2 H 2.385 0.000 . 366 36 36 GLU HG3 H 2.369 0.000 . 367 36 36 GLU CA C 59.084 0.065 . 368 36 36 GLU CB C 29.515 0.057 . 369 36 36 GLU CG C 36.344 0.006 . 370 36 36 GLU N N 121.387 0.000 . 371 37 37 TRP H H 8.167 0.001 . 372 37 37 TRP HA H 4.935 0.008 . 373 37 37 TRP HB2 H 3.550 0.006 . 374 37 37 TRP HB3 H 3.127 0.002 . 375 37 37 TRP HD1 H 6.979 0.005 . 376 37 37 TRP HE1 H 10.207 0.008 . 377 37 37 TRP HE3 H 7.468 0.004 . 378 37 37 TRP HZ2 H 7.493 0.004 . 379 37 37 TRP HZ3 H 7.190 0.000 . 380 37 37 TRP HH2 H 7.269 0.001 . 381 37 37 TRP CA C 56.067 0.081 . 382 37 37 TRP CB C 29.021 0.016 . 383 37 37 TRP CD1 C 123.717 0.017 . 384 37 37 TRP CE3 C 120.743 0.095 . 385 37 37 TRP CZ2 C 114.440 0.057 . 386 37 37 TRP CZ3 C 122.247 0.000 . 387 37 37 TRP CH2 C 125.070 0.023 . 388 37 37 TRP N N 115.386 0.001 . 389 37 37 TRP NE1 N 127.828 0.001 . 390 38 38 GLY H H 7.699 0.004 . 391 38 38 GLY HA2 H 4.107 0.002 . 392 38 38 GLY HA3 H 3.910 0.006 . 393 38 38 GLY CA C 46.211 0.024 . 394 38 38 GLY N N 106.787 0.006 . 395 39 39 ILE H H 7.681 0.005 . 396 39 39 ILE HA H 3.754 0.000 . 397 39 39 ILE HB H 1.861 0.007 . 398 39 39 ILE HG12 H 1.644 0.009 . 399 39 39 ILE HG13 H 1.223 0.004 . 400 39 39 ILE HG2 H 0.818 0.008 . 401 39 39 ILE HD1 H 1.009 0.001 . 402 39 39 ILE CA C 63.883 0.015 . 403 39 39 ILE CB C 38.526 0.068 . 404 39 39 ILE CG1 C 29.091 0.037 . 405 39 39 ILE CG2 C 17.534 0.010 . 406 39 39 ILE CD1 C 14.079 0.004 . 407 39 39 ILE N N 120.588 0.003 . 408 40 40 LEU H H 7.307 0.004 . 409 40 40 LEU HA H 4.917 0.006 . 410 40 40 LEU HB2 H 1.407 0.002 . 411 40 40 LEU HB3 H 1.221 0.004 . 412 40 40 LEU HG H 1.503 0.001 . 413 40 40 LEU HD1 H 0.947 0.002 . 414 40 40 LEU HD2 H 0.784 0.002 . 415 40 40 LEU CA C 52.268 0.074 . 416 40 40 LEU CB C 43.163 0.033 . 417 40 40 LEU CG C 27.288 0.056 . 418 40 40 LEU CD1 C 26.672 0.017 . 419 40 40 LEU CD2 C 23.471 0.012 . 420 40 40 LEU N N 115.099 0.001 . 421 41 41 ASN H H 8.416 0.005 . 422 41 41 ASN HA H 4.586 0.009 . 423 41 41 ASN HB2 H 3.140 0.007 . 424 41 41 ASN HB3 H 2.845 0.008 . 425 41 41 ASN HD21 H 6.786 0.010 . 426 41 41 ASN HD22 H 7.512 0.007 . 427 41 41 ASN CA C 51.909 0.021 . 428 41 41 ASN CB C 39.768 0.044 . 429 41 41 ASN N N 117.194 0.031 . 430 41 41 ASN ND2 N 114.894 0.022 . 431 42 42 SER H H 9.113 0.008 . 432 42 42 SER HA H 4.101 0.001 . 433 42 42 SER HB2 H 4.114 0.001 . 434 42 42 SER HB3 H 4.160 0.004 . 435 42 42 SER CA C 61.028 0.042 . 436 42 42 SER CB C 65.688 0.044 . 437 42 42 SER N N 113.273 0.000 . 438 43 43 MET H H 8.265 0.009 . 439 43 43 MET HA H 4.439 0.002 . 440 43 43 MET HB2 H 2.141 0.001 . 441 43 43 MET HB3 H 2.077 0.000 . 442 43 43 MET HG2 H 2.618 0.001 . 443 43 43 MET HG3 H 2.521 0.003 . 444 43 43 MET HE H 2.080 0.001 . 445 43 43 MET CA C 57.210 0.000 . 446 43 43 MET CB C 32.468 0.034 . 447 43 43 MET CG C 32.276 0.034 . 448 43 43 MET CE C 16.870 0.032 . 449 43 43 MET N N 118.824 0.008 . 450 44 44 ASN H H 8.305 0.001 . 451 44 44 ASN HA H 4.676 0.006 . 452 44 44 ASN HB2 H 3.107 0.007 . 453 44 44 ASN HB3 H 2.824 0.008 . 454 44 44 ASN HD21 H 7.231 0.004 . 455 44 44 ASN HD22 H 7.646 0.004 . 456 44 44 ASN CA C 53.901 0.069 . 457 44 44 ASN CB C 38.401 0.047 . 458 44 44 ASN N N 117.935 0.008 . 459 44 44 ASN ND2 N 107.998 0.014 . 460 45 45 ILE H H 8.413 0.003 . 461 45 45 ILE HA H 3.771 0.005 . 462 45 45 ILE HB H 1.776 0.005 . 463 45 45 ILE HG12 H 1.389 0.003 . 464 45 45 ILE HG13 H 0.728 0.003 . 465 45 45 ILE HG2 H 0.617 0.004 . 466 45 45 ILE HD1 H 0.305 0.008 . 467 45 45 ILE CA C 64.794 0.062 . 468 45 45 ILE CB C 37.720 0.044 . 469 45 45 ILE CG1 C 30.609 0.096 . 470 45 45 ILE CG2 C 17.630 0.026 . 471 45 45 ILE CD1 C 13.529 0.010 . 472 45 45 ILE N N 122.219 0.004 . 473 46 46 VAL H H 7.375 0.005 . 474 46 46 VAL HA H 3.701 0.002 . 475 46 46 VAL HB H 2.140 0.001 . 476 46 46 VAL HG1 H 1.036 0.001 . 477 46 46 VAL HG2 H 0.943 0.000 . 478 46 46 VAL CA C 66.237 0.022 . 479 46 46 VAL CB C 31.282 0.031 . 480 46 46 VAL CG1 C 22.455 0.019 . 481 46 46 VAL CG2 C 21.044 0.003 . 482 46 46 VAL N N 120.187 0.002 . 483 47 47 LYS H H 7.202 0.007 . 484 47 47 LYS HA H 4.010 0.005 . 485 47 47 LYS HB2 H 2.252 0.000 . 486 47 47 LYS HB3 H 2.048 0.001 . 487 47 47 LYS HG2 H 1.694 0.001 . 488 47 47 LYS HG3 H 1.521 0.002 . 489 47 47 LYS HD2 H 1.735 0.002 . 490 47 47 LYS HD3 H 1.692 0.000 . 491 47 47 LYS HE2 H 2.990 0.004 . 492 47 47 LYS HE3 H 2.990 0.004 . 493 47 47 LYS CA C 59.961 0.032 . 494 47 47 LYS CB C 32.080 0.040 . 495 47 47 LYS CG C 25.985 0.056 . 496 47 47 LYS CD C 29.673 0.036 . 497 47 47 LYS CE C 41.921 0.008 . 498 47 47 LYS N N 118.554 0.000 . 499 48 48 LEU H H 7.819 0.010 . 500 48 48 LEU HA H 4.258 0.004 . 501 48 48 LEU HB2 H 2.236 0.004 . 502 48 48 LEU HB3 H 1.554 0.003 . 503 48 48 LEU HG H 1.759 0.010 . 504 48 48 LEU HD1 H 1.078 0.001 . 505 48 48 LEU HD2 H 1.122 0.001 . 506 48 48 LEU CA C 57.647 0.026 . 507 48 48 LEU CB C 41.635 0.041 . 508 48 48 LEU CG C 27.348 0.000 . 509 48 48 LEU CD1 C 27.510 0.039 . 510 48 48 LEU CD2 C 24.104 0.009 . 511 48 48 LEU N N 119.974 0.003 . 512 49 49 MET H H 8.568 0.003 . 513 49 49 MET HA H 3.921 0.006 . 514 49 49 MET HB2 H 2.143 0.002 . 515 49 49 MET HB3 H 2.143 0.002 . 516 49 49 MET HG2 H 2.803 0.008 . 517 49 49 MET HG3 H 2.317 0.002 . 518 49 49 MET HE H 1.906 0.001 . 519 49 49 MET CA C 60.269 0.037 . 520 49 49 MET CB C 33.073 0.095 . 521 49 49 MET CG C 32.505 0.068 . 522 49 49 MET CE C 16.819 0.008 . 523 49 49 MET N N 118.141 0.002 . 524 50 50 VAL H H 8.241 0.001 . 525 50 50 VAL HA H 3.498 0.006 . 526 50 50 VAL HB H 2.163 0.006 . 527 50 50 VAL HG1 H 1.058 0.001 . 528 50 50 VAL HG2 H 0.943 0.002 . 529 50 50 VAL CA C 67.110 0.000 . 530 50 50 VAL CB C 31.566 0.018 . 531 50 50 VAL CG1 C 23.230 0.084 . 532 50 50 VAL CG2 C 21.316 0.009 . 533 50 50 VAL N N 122.433 0.007 . 534 51 51 TYR H H 7.752 0.009 . 535 51 51 TYR HA H 4.104 0.002 . 536 51 51 TYR HB2 H 2.583 0.002 . 537 51 51 TYR HB3 H 2.507 0.001 . 538 51 51 TYR HD1 H 6.564 0.002 . 539 51 51 TYR HD2 H 6.564 0.002 . 540 51 51 TYR HE1 H 6.461 0.002 . 541 51 51 TYR HE2 H 6.461 0.002 . 542 51 51 TYR CA C 61.850 0.018 . 543 51 51 TYR CB C 38.107 0.054 . 544 51 51 TYR CD1 C 132.893 0.003 . 545 51 51 TYR CE1 C 117.669 0.000 . 546 51 51 TYR N N 121.373 0.002 . 547 52 52 ILE H H 8.402 0.005 . 548 52 52 ILE HA H 3.290 0.004 . 549 52 52 ILE HB H 1.827 0.005 . 550 52 52 ILE HG12 H 2.028 0.009 . 551 52 52 ILE HG13 H 0.957 0.001 . 552 52 52 ILE HG2 H 0.968 0.001 . 553 52 52 ILE HD1 H 0.760 0.001 . 554 52 52 ILE CA C 65.470 0.003 . 555 52 52 ILE CB C 38.549 0.019 . 556 52 52 ILE CG1 C 29.953 0.041 . 557 52 52 ILE CG2 C 17.778 0.020 . 558 52 52 ILE CD1 C 13.785 0.006 . 559 52 52 ILE N N 118.393 0.007 . 560 53 53 ARG H H 7.845 0.007 . 561 53 53 ARG HA H 3.921 0.001 . 562 53 53 ARG HB2 H 2.062 0.003 . 563 53 53 ARG HB3 H 1.860 0.000 . 564 53 53 ARG HG2 H 1.524 0.002 . 565 53 53 ARG HG3 H 1.324 0.006 . 566 53 53 ARG HD2 H 3.156 0.003 . 567 53 53 ARG HD3 H 2.989 0.002 . 568 53 53 ARG CA C 59.481 0.000 . 569 53 53 ARG CB C 30.291 0.007 . 570 53 53 ARG CG C 26.210 0.035 . 571 53 53 ARG CD C 43.427 0.032 . 572 53 53 ARG N N 121.409 0.025 . 573 54 54 ASP H H 8.754 0.009 . 574 54 54 ASP HA H 4.319 0.000 . 575 54 54 ASP HB2 H 2.663 0.004 . 576 54 54 ASP HB3 H 2.571 0.001 . 577 54 54 ASP CA C 57.041 0.036 . 578 54 54 ASP CB C 40.044 0.012 . 579 54 54 ASP N N 120.002 0.000 . 580 55 55 GLU H H 8.689 0.010 . 581 55 55 GLU HA H 4.238 0.001 . 582 55 55 GLU HB2 H 1.355 0.003 . 583 55 55 GLU HB3 H 1.235 0.003 . 584 55 55 GLU HG2 H 1.968 0.000 . 585 55 55 GLU HG3 H 1.830 0.002 . 586 55 55 GLU CA C 56.850 0.004 . 587 55 55 GLU CB C 29.347 0.015 . 588 55 55 GLU CG C 35.364 0.023 . 589 55 55 GLU N N 117.526 0.003 . 590 56 56 MET H H 7.483 0.004 . 591 56 56 MET HA H 4.563 0.006 . 592 56 56 MET HB2 H 2.509 0.003 . 593 56 56 MET HB3 H 2.196 0.002 . 594 56 56 MET HG2 H 2.335 0.003 . 595 56 56 MET HG3 H 2.090 0.000 . 596 56 56 MET HE H 2.106 0.000 . 597 56 56 MET CA C 55.501 0.017 . 598 56 56 MET CB C 34.083 0.045 . 599 56 56 MET CG C 32.842 0.040 . 600 56 56 MET CE C 19.440 0.007 . 601 56 56 MET N N 113.939 0.008 . 602 57 57 GLY H H 7.285 0.001 . 603 57 57 GLY HA2 H 3.909 0.004 . 604 57 57 GLY HA3 H 3.909 0.004 . 605 57 57 GLY CA C 46.518 0.052 . 606 57 57 GLY N N 107.886 0.002 . 607 58 58 VAL H H 6.970 0.011 . 608 58 58 VAL HA H 4.298 0.002 . 609 58 58 VAL HB H 1.608 0.011 . 610 58 58 VAL HG1 H 0.725 0.000 . 611 58 58 VAL HG2 H 0.720 0.000 . 612 58 58 VAL CA C 60.349 0.026 . 613 58 58 VAL CB C 34.850 0.006 . 614 58 58 VAL CG1 C 20.682 0.015 . 615 58 58 VAL CG2 C 21.613 0.043 . 616 58 58 VAL N N 116.975 0.004 . 617 59 59 SER H H 8.617 0.004 . 618 59 59 SER HA H 4.452 0.003 . 619 59 59 SER HB2 H 3.668 0.001 . 620 59 59 SER HB3 H 3.580 0.001 . 621 59 59 SER CA C 56.717 0.000 . 622 59 59 SER CB C 63.079 0.014 . 623 59 59 SER N N 122.225 0.000 . 624 60 60 ILE H H 8.283 0.005 . 625 60 60 ILE HA H 4.014 0.002 . 626 60 60 ILE HB H 1.819 0.006 . 627 60 60 ILE HG12 H 1.531 0.006 . 628 60 60 ILE HG13 H 1.088 0.002 . 629 60 60 ILE HG2 H 0.861 0.000 . 630 60 60 ILE HD1 H 0.781 0.004 . 631 60 60 ILE CA C 58.240 0.041 . 632 60 60 ILE CB C 38.181 0.027 . 633 60 60 ILE CG1 C 27.600 0.018 . 634 60 60 ILE CG2 C 16.874 0.014 . 635 60 60 ILE CD1 C 12.408 0.018 . 636 60 60 ILE N N 128.255 0.002 . 637 61 61 PRO HA H 4.497 0.004 . 638 61 61 PRO HB2 H 1.955 0.009 . 639 61 61 PRO HB3 H 2.226 0.007 . 640 61 61 PRO HG2 H 1.657 0.003 . 641 61 61 PRO HG3 H 1.585 0.001 . 642 61 61 PRO HD2 H 3.785 0.006 . 643 61 61 PRO HD3 H 2.903 0.001 . 644 61 61 PRO CA C 62.319 0.014 . 645 61 61 PRO CB C 32.455 0.025 . 646 61 61 PRO CG C 26.718 0.020 . 647 61 61 PRO CD C 51.061 0.021 . 648 62 62 SER HA H 4.050 0.000 . 649 62 62 SER HB2 H 3.949 0.000 . 650 62 62 SER HB3 H 3.949 0.000 . 651 62 62 SER CA C 61.431 0.000 . 652 62 62 SER CB C 62.568 0.004 . 653 63 63 THR H H 7.299 0.010 . 654 63 63 THR HA H 4.080 0.003 . 655 63 63 THR HB H 4.387 0.003 . 656 63 63 THR HG2 H 1.262 0.004 . 657 63 63 THR CA C 62.886 0.011 . 658 63 63 THR CB C 69.356 0.054 . 659 63 63 THR CG2 C 21.812 0.059 . 660 63 63 THR N N 109.974 0.004 . 661 64 64 HIS H H 8.133 0.008 . 662 64 64 HIS HA H 4.485 0.012 . 663 64 64 HIS HB2 H 2.857 0.001 . 664 64 64 HIS HB3 H 2.745 0.055 . 665 64 64 HIS HD2 H 6.026 0.005 . 666 64 64 HIS CA C 56.238 0.000 . 667 64 64 HIS CB C 29.810 0.028 . 668 64 64 HIS CD2 C 117.397 0.003 . 669 64 64 HIS N N 121.991 0.008 . 670 65 65 ILE H H 7.200 0.011 . 671 65 65 ILE HA H 4.166 0.001 . 672 65 65 ILE HB H 1.875 0.006 . 673 65 65 ILE HG12 H 1.519 0.005 . 674 65 65 ILE HG13 H 0.897 0.006 . 675 65 65 ILE HG2 H 0.629 0.008 . 676 65 65 ILE HD1 H 0.696 0.005 . 677 65 65 ILE CA C 60.571 0.062 . 678 65 65 ILE CB C 35.627 0.021 . 679 65 65 ILE CG1 C 26.614 0.043 . 680 65 65 ILE CG2 C 17.954 0.000 . 681 65 65 ILE CD1 C 13.261 0.005 . 682 65 65 ILE N N 118.210 0.038 . 683 66 66 THR H H 7.873 0.002 . 684 66 66 THR HA H 4.587 0.013 . 685 66 66 THR HB H 4.406 0.001 . 686 66 66 THR HG2 H 1.198 0.004 . 687 66 66 THR CA C 59.881 0.027 . 688 66 66 THR CB C 70.649 0.014 . 689 66 66 THR CG2 C 21.230 0.005 . 690 66 66 THR N N 114.063 0.005 . 691 67 67 GLY H H 8.698 0.012 . 692 67 67 GLY HA2 H 3.886 0.004 . 693 67 67 GLY HA3 H 3.628 0.004 . 694 67 67 GLY CA C 47.200 0.013 . 695 67 67 GLY N N 109.409 0.001 . 696 68 68 LYS H H 7.962 0.002 . 697 68 68 LYS HA H 3.848 0.005 . 698 68 68 LYS HB2 H 1.524 0.004 . 699 68 68 LYS HB3 H 1.181 0.006 . 700 68 68 LYS HG2 H 0.785 0.002 . 701 68 68 LYS HG3 H 0.582 0.001 . 702 68 68 LYS HD2 H 1.340 0.001 . 703 68 68 LYS HD3 H 1.271 0.001 . 704 68 68 LYS HE2 H 2.682 0.006 . 705 68 68 LYS HE3 H 2.682 0.006 . 706 68 68 LYS CA C 58.537 0.058 . 707 68 68 LYS CB C 32.307 0.011 . 708 68 68 LYS CG C 24.045 0.027 . 709 68 68 LYS CD C 29.190 0.015 . 710 68 68 LYS CE C 41.855 0.000 . 711 68 68 LYS N N 118.675 0.005 . 712 69 69 TYR H H 6.844 0.008 . 713 69 69 TYR HA H 4.212 0.005 . 714 69 69 TYR HB2 H 3.210 0.009 . 715 69 69 TYR HB3 H 2.982 0.005 . 716 69 69 TYR HD1 H 7.331 0.005 . 717 69 69 TYR HD2 H 7.331 0.005 . 718 69 69 TYR HE1 H 6.577 0.007 . 719 69 69 TYR HE2 H 6.577 0.007 . 720 69 69 TYR CA C 59.126 0.006 . 721 69 69 TYR CB C 38.559 0.023 . 722 69 69 TYR CD2 C 133.607 0.008 . 723 69 69 TYR CE2 C 117.584 0.000 . 724 69 69 TYR N N 115.372 0.005 . 725 70 70 PHE H H 7.369 0.001 . 726 70 70 PHE HA H 4.624 0.007 . 727 70 70 PHE HB2 H 3.423 0.007 . 728 70 70 PHE HB3 H 2.517 0.003 . 729 70 70 PHE HD1 H 7.314 0.005 . 730 70 70 PHE HD2 H 7.314 0.005 . 731 70 70 PHE HE1 H 7.210 0.003 . 732 70 70 PHE HE2 H 7.210 0.003 . 733 70 70 PHE HZ H 7.001 0.000 . 734 70 70 PHE CA C 56.990 0.029 . 735 70 70 PHE CB C 40.268 0.016 . 736 70 70 PHE CD2 C 131.911 0.037 . 737 70 70 PHE CE2 C 130.711 0.025 . 738 70 70 PHE CZ C 128.336 0.038 . 739 70 70 PHE N N 112.395 0.007 . 740 71 71 LYS H H 6.933 0.003 . 741 71 71 LYS HA H 3.873 0.005 . 742 71 71 LYS HB2 H 1.984 0.007 . 743 71 71 LYS HB3 H 1.725 0.002 . 744 71 71 LYS HG2 H 1.333 0.002 . 745 71 71 LYS HG3 H 1.294 0.004 . 746 71 71 LYS HD2 H 1.631 0.001 . 747 71 71 LYS HD3 H 1.584 0.000 . 748 71 71 LYS HE2 H 2.954 0.003 . 749 71 71 LYS HE3 H 2.954 0.003 . 750 71 71 LYS CA C 59.617 0.034 . 751 71 71 LYS CB C 33.055 0.018 . 752 71 71 LYS CG C 23.709 0.011 . 753 71 71 LYS CD C 29.434 0.021 . 754 71 71 LYS CE C 41.951 0.028 . 755 71 71 LYS N N 113.617 0.013 . 756 72 72 ASP H H 7.360 0.005 . 757 72 72 ASP HA H 4.439 0.007 . 758 72 72 ASP HB2 H 3.139 0.002 . 759 72 72 ASP HB3 H 2.998 0.003 . 760 72 72 ASP CA C 52.451 0.061 . 761 72 72 ASP CB C 42.251 0.044 . 762 72 72 ASP N N 110.487 0.000 . 763 73 73 LEU H H 9.970 0.004 . 764 73 73 LEU HA H 3.912 0.003 . 765 73 73 LEU HB2 H 1.771 0.001 . 766 73 73 LEU HB3 H 1.533 0.004 . 767 73 73 LEU HG H 1.776 0.000 . 768 73 73 LEU HD1 H 0.858 0.002 . 769 73 73 LEU HD2 H 0.858 0.002 . 770 73 73 LEU CA C 58.090 0.009 . 771 73 73 LEU CB C 42.519 0.033 . 772 73 73 LEU CG C 27.151 0.001 . 773 73 73 LEU CD1 C 24.764 0.016 . 774 73 73 LEU N N 120.275 0.003 . 775 74 74 ASN H H 7.879 0.005 . 776 74 74 ASN HA H 4.402 0.004 . 777 74 74 ASN HB2 H 2.837 0.005 . 778 74 74 ASN HB3 H 2.641 0.003 . 779 74 74 ASN HD21 H 6.899 0.008 . 780 74 74 ASN HD22 H 7.713 0.002 . 781 74 74 ASN CA C 56.228 0.069 . 782 74 74 ASN CB C 37.531 0.023 . 783 74 74 ASN N N 119.475 0.011 . 784 74 74 ASN ND2 N 111.378 0.008 . 785 75 75 ALA H H 8.940 0.002 . 786 75 75 ALA HA H 4.096 0.002 . 787 75 75 ALA HB H 1.444 0.002 . 788 75 75 ALA CA C 55.365 0.025 . 789 75 75 ALA CB C 18.549 0.001 . 790 75 75 ALA N N 125.108 0.006 . 791 76 76 ILE H H 8.373 0.001 . 792 76 76 ILE HA H 3.605 0.006 . 793 76 76 ILE HB H 1.634 0.003 . 794 76 76 ILE HG12 H 1.861 0.003 . 795 76 76 ILE HG13 H 0.719 0.000 . 796 76 76 ILE HG2 H 0.773 0.002 . 797 76 76 ILE HD1 H 0.665 0.001 . 798 76 76 ILE CA C 65.196 0.019 . 799 76 76 ILE CB C 38.953 0.064 . 800 76 76 ILE CG1 C 29.455 0.022 . 801 76 76 ILE CG2 C 17.584 0.006 . 802 76 76 ILE CD1 C 14.547 0.015 . 803 76 76 ILE N N 119.521 0.004 . 804 77 77 SER H H 8.229 0.000 . 805 77 77 SER HA H 3.876 0.001 . 806 77 77 SER HB2 H 3.924 0.002 . 807 77 77 SER HB3 H 3.879 0.003 . 808 77 77 SER CA C 62.645 0.019 . 809 77 77 SER CB C 62.871 0.041 . 810 77 77 SER N N 114.069 0.003 . 811 78 78 ARG H H 8.066 0.001 . 812 78 78 ARG HA H 4.127 0.006 . 813 78 78 ARG HB2 H 1.972 0.004 . 814 78 78 ARG HB3 H 1.972 0.004 . 815 78 78 ARG HG2 H 1.785 0.000 . 816 78 78 ARG HG3 H 1.671 0.003 . 817 78 78 ARG HD2 H 3.209 0.007 . 818 78 78 ARG HD3 H 3.209 0.007 . 819 78 78 ARG CA C 59.317 0.018 . 820 78 78 ARG CB C 29.779 0.000 . 821 78 78 ARG CG C 27.215 0.055 . 822 78 78 ARG CD C 43.278 0.000 . 823 78 78 ARG N N 121.691 0.002 . 824 79 79 THR H H 8.358 0.003 . 825 79 79 THR HA H 4.522 0.007 . 826 79 79 THR HB H 3.912 0.003 . 827 79 79 THR HG2 H 1.068 0.006 . 828 79 79 THR CA C 68.228 0.061 . 829 79 79 THR CB C 67.245 0.010 . 830 79 79 THR CG2 C 21.045 0.009 . 831 79 79 THR N N 119.001 0.023 . 832 80 80 VAL H H 8.242 0.001 . 833 80 80 VAL HA H 3.339 0.004 . 834 80 80 VAL HB H 2.160 0.003 . 835 80 80 VAL HG1 H 0.984 0.001 . 836 80 80 VAL HG2 H 0.873 0.000 . 837 80 80 VAL CA C 67.555 0.013 . 838 80 80 VAL CB C 31.461 0.000 . 839 80 80 VAL CG1 C 23.798 0.013 . 840 80 80 VAL CG2 C 21.511 0.007 . 841 80 80 VAL N N 120.664 0.003 . 842 81 81 GLU H H 8.299 0.004 . 843 81 81 GLU HA H 3.942 0.006 . 844 81 81 GLU HB2 H 2.178 0.001 . 845 81 81 GLU HB3 H 2.097 0.003 . 846 81 81 GLU HG2 H 2.430 0.001 . 847 81 81 GLU HG3 H 2.248 0.002 . 848 81 81 GLU CA C 59.657 0.000 . 849 81 81 GLU CB C 29.806 0.001 . 850 81 81 GLU CG C 36.653 0.005 . 851 81 81 GLU N N 118.095 0.001 . 852 82 82 GLN H H 8.436 0.007 . 853 82 82 GLN HA H 4.113 0.002 . 854 82 82 GLN HB2 H 2.286 0.002 . 855 82 82 GLN HB3 H 2.167 0.001 . 856 82 82 GLN HG2 H 2.542 0.002 . 857 82 82 GLN HG3 H 2.383 0.002 . 858 82 82 GLN HE21 H 6.815 0.001 . 859 82 82 GLN HE22 H 7.703 0.001 . 860 82 82 GLN CA C 58.915 0.000 . 861 82 82 GLN CB C 28.118 0.023 . 862 82 82 GLN CG C 33.762 0.023 . 863 82 82 GLN N N 119.961 0.000 . 864 82 82 GLN NE2 N 111.873 0.004 . 865 83 83 LEU H H 8.135 0.002 . 866 83 83 LEU HA H 4.073 0.005 . 867 83 83 LEU HB2 H 1.780 0.002 . 868 83 83 LEU HB3 H 1.318 0.006 . 869 83 83 LEU HG H 1.775 0.000 . 870 83 83 LEU HD1 H 0.620 0.001 . 871 83 83 LEU HD2 H 0.612 0.001 . 872 83 83 LEU CA C 57.370 0.012 . 873 83 83 LEU CB C 41.645 0.032 . 874 83 83 LEU CG C 27.355 0.000 . 875 83 83 LEU CD1 C 27.350 0.010 . 876 83 83 LEU CD2 C 22.106 0.022 . 877 83 83 LEU N N 119.917 0.002 . 878 84 84 LYS H H 8.375 0.003 . 879 84 84 LYS HA H 3.950 0.004 . 880 84 84 LYS HB2 H 1.907 0.001 . 881 84 84 LYS HB3 H 1.830 0.001 . 882 84 84 LYS HG2 H 1.545 0.002 . 883 84 84 LYS HG3 H 1.390 0.001 . 884 84 84 LYS HD2 H 1.596 0.004 . 885 84 84 LYS HD3 H 1.596 0.004 . 886 84 84 LYS HE2 H 2.915 0.003 . 887 84 84 LYS HE3 H 2.915 0.003 . 888 84 84 LYS CA C 59.323 0.000 . 889 84 84 LYS CB C 32.272 0.017 . 890 84 84 LYS CG C 25.033 0.013 . 891 84 84 LYS CD C 29.323 0.017 . 892 84 84 LYS CE C 41.651 0.007 . 893 84 84 LYS N N 121.078 0.007 . 894 85 85 ALA H H 7.838 0.003 . 895 85 85 ALA HA H 4.191 0.000 . 896 85 85 ALA HB H 1.518 0.004 . 897 85 85 ALA CA C 54.383 0.010 . 898 85 85 ALA CB C 18.148 0.010 . 899 85 85 ALA N N 122.166 0.000 . 900 86 86 GLU H H 8.052 0.003 . 901 86 86 GLU HA H 4.115 0.001 . 902 86 86 GLU HB2 H 2.096 0.004 . 903 86 86 GLU HB3 H 2.064 0.001 . 904 86 86 GLU HG2 H 2.477 0.001 . 905 86 86 GLU HG3 H 2.274 0.002 . 906 86 86 GLU CA C 58.507 0.000 . 907 86 86 GLU CB C 29.855 0.009 . 908 86 86 GLU CG C 36.534 0.037 . 909 86 86 GLU N N 117.844 0.002 . 910 87 87 SER H H 7.907 0.001 . 911 87 87 SER HA H 4.359 0.005 . 912 87 87 SER HB2 H 3.974 0.004 . 913 87 87 SER HB3 H 3.974 0.004 . 914 87 87 SER CA C 59.758 0.003 . 915 87 87 SER CB C 63.477 0.001 . 916 87 87 SER N N 114.813 0.001 . 917 88 88 ALA H H 7.816 0.013 . 918 88 88 ALA HA H 4.282 0.001 . 919 88 88 ALA HB H 1.435 0.001 . 920 88 88 ALA CA C 53.054 0.022 . 921 88 88 ALA CB C 18.741 0.012 . 922 88 88 ALA N N 124.300 0.006 . 923 89 89 LEU H H 7.762 0.007 . 924 89 89 LEU HA H 4.219 0.008 . 925 89 89 LEU HB2 H 1.671 0.001 . 926 89 89 LEU HB3 H 1.521 0.003 . 927 89 89 LEU HG H 1.671 0.002 . 928 89 89 LEU HD1 H 0.899 0.000 . 929 89 89 LEU HD2 H 0.839 0.000 . 930 89 89 LEU CA C 55.647 0.025 . 931 89 89 LEU CB C 42.164 0.070 . 932 89 89 LEU CG C 26.782 0.020 . 933 89 89 LEU CD1 C 24.999 0.000 . 934 89 89 LEU CD2 C 23.221 0.031 . 935 89 89 LEU N N 119.440 0.002 . 936 90 90 GLU H H 8.050 0.005 . 937 90 90 GLU HA H 4.138 0.005 . 938 90 90 GLU HB2 H 1.904 0.004 . 939 90 90 GLU HB3 H 1.904 0.004 . 940 90 90 GLU HG2 H 2.214 0.001 . 941 90 90 GLU HG3 H 2.121 0.009 . 942 90 90 GLU CA C 56.921 0.052 . 943 90 90 GLU CB C 29.977 0.043 . 944 90 90 GLU CG C 36.077 0.046 . 945 90 90 GLU N N 120.006 0.002 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_4EM _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 1 101 1 4EM C28 C 73.885 0.091 . 2 101 1 4EM C37 C 38.461 0.062 . 3 101 1 4EM H282 H 3.395 0.006 . 4 101 1 4EM H283 H 3.664 0.009 . 5 101 1 4EM H32 H 3.950 0.003 . 6 101 1 4EM H36 H 8.013 0.002 . 7 101 1 4EM H372 H 3.451 0.003 . 8 101 1 4EM H373 H 3.479 0.001 . 9 101 1 4EM H41 H 8.169 0.001 . 10 101 1 4EM H44 H 8.063 0.004 . 11 101 1 4EM H49 H 6.757 0.004 . 12 101 1 4EM H50 H 6.928 0.006 . 13 101 1 4EM H51 H 6.105 0.005 . 14 101 1 4EM H301 H 0.779 0.004 . 15 101 1 4EM H302 H 0.779 0.004 . 16 101 1 4EM H303 H 0.779 0.004 . 17 101 1 4EM H311 H 0.820 0.006 . 18 101 1 4EM H312 H 0.820 0.006 . 19 101 1 4EM H313 H 0.820 0.006 . 20 101 1 4EM H381 H 2.465 0.005 . 21 101 1 4EM H382 H 2.465 0.005 . 22 101 1 4EM H383 H 2.465 0.005 . 23 101 1 4EM H421 H 3.368 0.004 . 24 101 1 4EM H422 H 3.368 0.004 . 25 101 1 4EM H423 H 3.368 0.004 . 26 101 1 4EM H431 H 3.443 0.004 . 27 101 1 4EM H432 H 3.443 0.004 . 28 101 1 4EM H433 H 3.443 0.004 . stop_ save_