data_30066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PigG holo ; _BMRB_accession_number 30066 _BMRB_flat_file_name bmr30066.str _Entry_type original _Submission_date 2016-04-17 _Accession_date 2016-04-17 _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 M. J. . 2 Lee D. J. . 3 Burkart M. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 519 "13C chemical shifts" 382 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-16 original BMRB . stop_ _Original_release_date 2016-12-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; PigG holo ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko M. J. . 2 Lee D. J. . 3 Burkart M. D. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Putative peptidyl carrier protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_PNS $entity_PNS stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9787.098 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MLESKLINHIATQFLDGEKD GLDSQTPLFELNIVDSAAIF DLVDFLRQESKVSIGMQEIH PANFATVQSMVALVQRLKAH PEQGGAALE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 GLU 4 SER 5 LYS 6 LEU 7 ILE 8 ASN 9 HIS 10 ILE 11 ALA 12 THR 13 GLN 14 PHE 15 LEU 16 ASP 17 GLY 18 GLU 19 LYS 20 ASP 21 GLY 22 LEU 23 ASP 24 SER 25 GLN 26 THR 27 PRO 28 LEU 29 PHE 30 GLU 31 LEU 32 ASN 33 ILE 34 VAL 35 ASP 36 SER 37 ALA 38 ALA 39 ILE 40 PHE 41 ASP 42 LEU 43 VAL 44 ASP 45 PHE 46 LEU 47 ARG 48 GLN 49 GLU 50 SER 51 LYS 52 VAL 53 SER 54 ILE 55 GLY 56 MET 57 GLN 58 GLU 59 ILE 60 HIS 61 PRO 62 ALA 63 ASN 64 PHE 65 ALA 66 THR 67 VAL 68 GLN 69 SER 70 MET 71 VAL 72 ALA 73 LEU 74 VAL 75 GLN 76 ARG 77 LEU 78 LYS 79 ALA 80 HIS 81 PRO 82 GLU 83 GLN 84 GLY 85 GLY 86 ALA 87 ALA 88 LEU 89 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code PNS _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? 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 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 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 O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? 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_1 'Serratia sp.' 616 Bacteria . Serratia sp. pigG 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM [U-13C; U-15N] PigG, 50 mM KPi, 5 mM TCEP, .1 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-13C; U-15N]' KPi 50 mM 'natural abundance' TCEP 5 mM 'natural abundance' 'sodium azide' .1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _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_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model vs800 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 LEU HB2 H 1.736 0.001 . 2 2 2 LEU HB3 H 1.736 0.001 . 3 2 2 LEU HG H 1.594 0.001 . 4 2 2 LEU HD1 H 0.946 0.001 . 5 2 2 LEU HD2 H 0.946 0.001 . 6 2 2 LEU C C 177.894 0.000 . 7 2 2 LEU CB C 41.429 0.012 . 8 2 2 LEU CG C 26.777 0.076 . 9 2 2 LEU CD1 C 22.709 0.021 . 10 3 3 GLU H H 9.492 0.009 . 11 3 3 GLU HA H 3.611 0.001 . 12 3 3 GLU HB2 H 1.919 0.001 . 13 3 3 GLU HB3 H 2.133 0.000 . 14 3 3 GLU HG2 H 2.134 0.001 . 15 3 3 GLU HG3 H 2.221 0.002 . 16 3 3 GLU C C 177.528 0.000 . 17 3 3 GLU CA C 60.978 0.018 . 18 3 3 GLU CB C 29.812 0.024 . 19 3 3 GLU CG C 36.979 0.018 . 20 3 3 GLU N N 118.210 0.011 . 21 4 4 SER H H 7.393 0.002 . 22 4 4 SER HA H 4.197 0.001 . 23 4 4 SER HB2 H 3.978 0.000 . 24 4 4 SER HB3 H 3.978 0.000 . 25 4 4 SER C C 177.171 0.000 . 26 4 4 SER CA C 61.133 0.036 . 27 4 4 SER CB C 62.484 0.016 . 28 4 4 SER N N 111.933 0.008 . 29 5 5 LYS H H 7.981 0.012 . 30 5 5 LYS HA H 4.172 0.005 . 31 5 5 LYS HB2 H 2.133 0.002 . 32 5 5 LYS HB3 H 1.962 0.000 . 33 5 5 LYS HG2 H 1.513 0.001 . 34 5 5 LYS HG3 H 1.723 0.001 . 35 5 5 LYS HD2 H 1.592 0.001 . 36 5 5 LYS HD3 H 1.646 0.001 . 37 5 5 LYS HE2 H 2.930 0.004 . 38 5 5 LYS HE3 H 2.930 0.004 . 39 5 5 LYS C C 180.256 0.000 . 40 5 5 LYS CA C 59.510 0.025 . 41 5 5 LYS CB C 32.700 0.096 . 42 5 5 LYS CG C 25.569 0.018 . 43 5 5 LYS CD C 29.334 0.013 . 44 5 5 LYS CE C 41.978 0.015 . 45 5 5 LYS N N 121.880 0.028 . 46 6 6 LEU H H 8.811 0.008 . 47 6 6 LEU HA H 3.979 0.006 . 48 6 6 LEU HB2 H 2.063 0.000 . 49 6 6 LEU HB3 H 1.508 0.001 . 50 6 6 LEU HG H 1.770 0.001 . 51 6 6 LEU HD1 H 1.091 0.001 . 52 6 6 LEU HD2 H 1.026 0.000 . 53 6 6 LEU C C 178.305 0.000 . 54 6 6 LEU CA C 58.138 0.010 . 55 6 6 LEU CB C 43.398 0.037 . 56 6 6 LEU CG C 28.141 0.017 . 57 6 6 LEU CD1 C 24.676 0.012 . 58 6 6 LEU CD2 C 26.181 0.044 . 59 6 6 LEU N N 121.280 0.028 . 60 7 7 ILE H H 8.302 0.010 . 61 7 7 ILE HA H 3.448 0.004 . 62 7 7 ILE HB H 1.932 0.000 . 63 7 7 ILE HG12 H 1.878 0.001 . 64 7 7 ILE HG13 H 0.859 0.001 . 65 7 7 ILE HG2 H 0.855 0.002 . 66 7 7 ILE HD1 H 0.768 0.001 . 67 7 7 ILE C C 177.172 0.000 . 68 7 7 ILE CA C 65.996 0.077 . 69 7 7 ILE CB C 37.672 0.036 . 70 7 7 ILE CG1 C 30.721 0.082 . 71 7 7 ILE CG2 C 16.440 0.022 . 72 7 7 ILE CD1 C 12.950 0.004 . 73 7 7 ILE N N 120.231 0.002 . 74 8 8 ASN H H 8.027 0.010 . 75 8 8 ASN HA H 4.325 0.000 . 76 8 8 ASN HB2 H 2.822 0.009 . 77 8 8 ASN HB3 H 2.822 0.009 . 78 8 8 ASN HD21 H 6.938 0.001 . 79 8 8 ASN HD22 H 7.633 0.002 . 80 8 8 ASN C C 177.554 0.000 . 81 8 8 ASN CA C 56.543 0.003 . 82 8 8 ASN CB C 38.336 0.003 . 83 8 8 ASN N N 116.348 0.008 . 84 8 8 ASN ND2 N 112.546 0.028 . 85 9 9 HIS H H 8.221 0.014 . 86 9 9 HIS HA H 4.081 0.010 . 87 9 9 HIS HB2 H 2.624 0.009 . 88 9 9 HIS HB3 H 2.624 0.009 . 89 9 9 HIS HD2 H 5.995 0.000 . 90 9 9 HIS C C 176.453 0.000 . 91 9 9 HIS CA C 60.020 0.030 . 92 9 9 HIS CB C 30.275 0.051 . 93 9 9 HIS CD2 C 117.070 0.008 . 94 9 9 HIS CE1 C 138.207 0.005 . 95 9 9 HIS N N 120.853 0.018 . 96 10 10 ILE H H 8.555 0.011 . 97 10 10 ILE HA H 3.532 0.001 . 98 10 10 ILE HB H 1.835 0.002 . 99 10 10 ILE HG12 H 1.857 0.000 . 100 10 10 ILE HG13 H 0.979 0.001 . 101 10 10 ILE HG2 H 0.833 0.002 . 102 10 10 ILE HD1 H 0.744 0.001 . 103 10 10 ILE C C 178.014 0.000 . 104 10 10 ILE CA C 64.792 0.012 . 105 10 10 ILE CB C 37.888 0.003 . 106 10 10 ILE CG1 C 30.709 0.005 . 107 10 10 ILE CG2 C 17.655 0.019 . 108 10 10 ILE CD1 C 14.308 0.022 . 109 10 10 ILE N N 118.773 0.007 . 110 11 11 ALA H H 8.488 0.006 . 111 11 11 ALA HA H 3.950 0.000 . 112 11 11 ALA HB H 1.232 0.001 . 113 11 11 ALA C C 180.958 0.000 . 114 11 11 ALA CA C 55.055 0.010 . 115 11 11 ALA CB C 18.495 0.003 . 116 11 11 ALA N N 120.579 0.002 . 117 12 12 THR H H 8.064 0.003 . 118 12 12 THR HA H 3.578 0.001 . 119 12 12 THR HB H 4.075 0.000 . 120 12 12 THR HG2 H 1.143 0.001 . 121 12 12 THR C C 175.479 0.000 . 122 12 12 THR CA C 66.310 0.015 . 123 12 12 THR CB C 69.101 0.031 . 124 12 12 THR CG2 C 21.389 0.017 . 125 12 12 THR N N 112.572 0.012 . 126 13 13 GLN H H 8.288 0.003 . 127 13 13 GLN HA H 3.774 0.001 . 128 13 13 GLN HB2 H 0.780 0.005 . 129 13 13 GLN HB3 H 0.908 0.002 . 130 13 13 GLN HG2 H 1.205 0.005 . 131 13 13 GLN HG3 H 1.519 0.002 . 132 13 13 GLN HE21 H 6.685 0.000 . 133 13 13 GLN HE22 H 7.183 0.000 . 134 13 13 GLN C C 177.584 0.000 . 135 13 13 GLN CA C 57.249 0.028 . 136 13 13 GLN CB C 28.403 0.019 . 137 13 13 GLN CG C 32.602 0.004 . 138 13 13 GLN N N 118.479 0.001 . 139 13 13 GLN NE2 N 112.379 0.019 . 140 14 14 PHE H H 7.967 0.009 . 141 14 14 PHE HA H 4.984 0.006 . 142 14 14 PHE HB2 H 3.422 0.001 . 143 14 14 PHE HB3 H 2.755 0.002 . 144 14 14 PHE HD1 H 7.309 0.000 . 145 14 14 PHE HD2 H 7.309 0.000 . 146 14 14 PHE HE1 H 7.199 0.000 . 147 14 14 PHE HE2 H 7.199 0.000 . 148 14 14 PHE HZ H 7.341 0.000 . 149 14 14 PHE C C 176.488 0.000 . 150 14 14 PHE CA C 57.698 0.075 . 151 14 14 PHE CB C 40.780 0.037 . 152 14 14 PHE CD1 C 132.103 0.016 . 153 14 14 PHE CE1 C 130.589 0.000 . 154 14 14 PHE CZ C 130.065 0.000 . 155 14 14 PHE N N 112.533 0.003 . 156 15 15 LEU H H 7.113 0.009 . 157 15 15 LEU HA H 4.857 0.005 . 158 15 15 LEU HB2 H 2.071 0.001 . 159 15 15 LEU HB3 H 1.919 0.001 . 160 15 15 LEU HG H 1.480 0.001 . 161 15 15 LEU HD1 H 0.911 0.002 . 162 15 15 LEU HD2 H 0.930 0.001 . 163 15 15 LEU C C 177.858 0.000 . 164 15 15 LEU CA C 53.849 0.000 . 165 15 15 LEU CB C 42.684 0.022 . 166 15 15 LEU CG C 26.563 0.054 . 167 15 15 LEU CD1 C 26.538 0.000 . 168 15 15 LEU CD2 C 23.264 0.007 . 169 15 15 LEU N N 118.725 0.001 . 170 16 16 ASP H H 8.879 0.008 . 171 16 16 ASP HA H 4.383 0.002 . 172 16 16 ASP HB2 H 2.546 0.002 . 173 16 16 ASP HB3 H 2.995 0.003 . 174 16 16 ASP C C 175.840 0.000 . 175 16 16 ASP CA C 55.424 0.003 . 176 16 16 ASP CB C 40.042 0.052 . 177 16 16 ASP N N 120.588 0.008 . 178 17 17 GLY H H 8.456 0.009 . 179 17 17 GLY HA2 H 3.138 0.000 . 180 17 17 GLY HA3 H 4.204 0.005 . 181 17 17 GLY C C 174.033 0.000 . 182 17 17 GLY CA C 45.124 0.013 . 183 17 17 GLY N N 103.653 0.006 . 184 18 18 GLU H H 7.583 0.006 . 185 18 18 GLU HA H 4.296 0.001 . 186 18 18 GLU HB2 H 2.138 0.000 . 187 18 18 GLU HB3 H 2.046 0.000 . 188 18 18 GLU HG2 H 2.268 0.000 . 189 18 18 GLU HG3 H 2.290 0.000 . 190 18 18 GLU C C 175.317 0.000 . 191 18 18 GLU CA C 56.043 0.025 . 192 18 18 GLU CB C 29.478 0.015 . 193 18 18 GLU CG C 35.957 0.049 . 194 18 18 GLU N N 122.058 0.004 . 195 19 19 LYS H H 8.238 0.009 . 196 19 19 LYS HA H 4.240 0.003 . 197 19 19 LYS HB2 H 1.739 0.001 . 198 19 19 LYS HB3 H 1.739 0.001 . 199 19 19 LYS HG2 H 1.341 0.004 . 200 19 19 LYS HG3 H 1.294 0.000 . 201 19 19 LYS HD2 H 1.627 0.001 . 202 19 19 LYS HD3 H 1.627 0.001 . 203 19 19 LYS HE2 H 2.943 0.005 . 204 19 19 LYS HE3 H 2.943 0.005 . 205 19 19 LYS C C 177.081 0.000 . 206 19 19 LYS CA C 56.248 0.046 . 207 19 19 LYS CB C 33.360 0.027 . 208 19 19 LYS CG C 24.771 0.015 . 209 19 19 LYS CD C 29.160 0.037 . 210 19 19 LYS CE C 42.103 0.000 . 211 19 19 LYS N N 122.538 0.058 . 212 20 20 ASP H H 8.493 0.006 . 213 20 20 ASP HA H 4.377 0.001 . 214 20 20 ASP HB2 H 2.620 0.005 . 215 20 20 ASP HB3 H 2.620 0.005 . 216 20 20 ASP C C 177.175 0.000 . 217 20 20 ASP CA C 56.336 0.014 . 218 20 20 ASP CB C 40.562 0.013 . 219 20 20 ASP N N 121.014 0.005 . 220 21 21 GLY H H 8.593 0.001 . 221 21 21 GLY HA2 H 3.833 0.003 . 222 21 21 GLY HA3 H 3.907 0.000 . 223 21 21 GLY C C 173.260 0.000 . 224 21 21 GLY CA C 45.236 0.018 . 225 21 21 GLY N N 110.572 0.007 . 226 22 22 LEU H H 7.530 0.007 . 227 22 22 LEU HA H 4.663 0.004 . 228 22 22 LEU HB2 H 1.671 0.000 . 229 22 22 LEU HB3 H 1.364 0.007 . 230 22 22 LEU HG H 1.448 0.002 . 231 22 22 LEU HD1 H 0.855 0.002 . 232 22 22 LEU HD2 H 0.895 0.001 . 233 22 22 LEU C C 174.491 0.000 . 234 22 22 LEU CA C 53.957 0.027 . 235 22 22 LEU CB C 43.523 0.015 . 236 22 22 LEU CG C 26.986 0.000 . 237 22 22 LEU CD1 C 26.459 0.039 . 238 22 22 LEU CD2 C 24.224 0.016 . 239 22 22 LEU N N 121.502 0.045 . 240 23 23 ASP H H 9.200 0.004 . 241 23 23 ASP HA H 4.672 0.000 . 242 23 23 ASP HB2 H 2.679 0.000 . 243 23 23 ASP HB3 H 3.119 0.007 . 244 23 23 ASP C C 176.779 0.000 . 245 23 23 ASP CA C 52.796 0.000 . 246 23 23 ASP CB C 42.653 0.038 . 247 23 23 ASP N N 125.001 0.000 . 248 24 24 SER H H 8.691 0.002 . 249 24 24 SER HA H 4.049 0.001 . 250 24 24 SER HB2 H 3.888 0.000 . 251 24 24 SER HB3 H 3.950 0.000 . 252 24 24 SER C C 173.145 0.000 . 253 24 24 SER CA C 61.311 0.006 . 254 24 24 SER CB C 62.603 0.037 . 255 24 24 SER N N 112.692 0.011 . 256 25 25 GLN H H 8.559 0.003 . 257 25 25 GLN HA H 4.606 0.004 . 258 25 25 GLN HB2 H 2.247 0.001 . 259 25 25 GLN HB3 H 1.946 0.000 . 260 25 25 GLN HG2 H 2.318 0.000 . 261 25 25 GLN HG3 H 2.221 0.002 . 262 25 25 GLN HE21 H 6.826 0.001 . 263 25 25 GLN HE22 H 7.412 0.000 . 264 25 25 GLN C C 175.796 0.000 . 265 25 25 GLN CA C 54.892 0.074 . 266 25 25 GLN CB C 29.937 0.061 . 267 25 25 GLN CG C 34.215 0.023 . 268 25 25 GLN N N 116.393 0.002 . 269 25 25 GLN NE2 N 111.655 0.033 . 270 26 26 THR H H 7.627 0.006 . 271 26 26 THR HA H 4.184 0.003 . 272 26 26 THR HB H 3.950 0.001 . 273 26 26 THR HG2 H 1.177 0.003 . 274 26 26 THR CA C 62.695 0.012 . 275 26 26 THR CB C 70.541 0.003 . 276 26 26 THR CG2 C 21.621 0.010 . 277 26 26 THR N N 121.529 0.018 . 278 27 27 PRO HA H 4.852 0.003 . 279 27 27 PRO HB2 H 2.109 0.000 . 280 27 27 PRO HB3 H 2.212 0.002 . 281 27 27 PRO HG2 H 2.023 0.001 . 282 27 27 PRO HG3 H 2.261 0.001 . 283 27 27 PRO HD2 H 4.093 0.001 . 284 27 27 PRO HD3 H 3.688 0.001 . 285 27 27 PRO C C 175.630 0.000 . 286 27 27 PRO CB C 30.233 0.013 . 287 27 27 PRO CG C 27.719 0.026 . 288 27 27 PRO CD C 51.662 0.074 . 289 28 28 LEU H H 8.227 0.008 . 290 28 28 LEU HA H 3.722 0.004 . 291 28 28 LEU HB2 H 1.478 0.001 . 292 28 28 LEU HB3 H 1.031 0.000 . 293 28 28 LEU HG H 1.839 0.001 . 294 28 28 LEU HD1 H 0.695 0.002 . 295 28 28 LEU HD2 H 0.733 0.003 . 296 28 28 LEU C C 178.911 0.000 . 297 28 28 LEU CA C 57.765 0.040 . 298 28 28 LEU CB C 42.043 0.027 . 299 28 28 LEU CG C 26.998 0.011 . 300 28 28 LEU CD1 C 25.918 0.045 . 301 28 28 LEU CD2 C 22.830 0.019 . 302 28 28 LEU N N 126.703 0.015 . 303 29 29 PHE H H 8.716 0.009 . 304 29 29 PHE HA H 4.612 0.000 . 305 29 29 PHE HB2 H 3.091 0.002 . 306 29 29 PHE HB3 H 3.159 0.000 . 307 29 29 PHE HD1 H 7.264 0.002 . 308 29 29 PHE HD2 H 7.264 0.002 . 309 29 29 PHE HE1 H 7.178 0.004 . 310 29 29 PHE HE2 H 7.178 0.004 . 311 29 29 PHE HZ H 6.902 0.000 . 312 29 29 PHE C C 180.195 0.000 . 313 29 29 PHE CA C 59.429 0.004 . 314 29 29 PHE CB C 38.260 0.008 . 315 29 29 PHE CD1 C 131.564 0.037 . 316 29 29 PHE CE1 C 131.150 0.021 . 317 29 29 PHE CZ C 128.628 0.016 . 318 29 29 PHE N N 116.614 0.006 . 319 30 30 GLU H H 7.716 0.011 . 320 30 30 GLU HA H 4.128 0.006 . 321 30 30 GLU HB2 H 2.165 0.000 . 322 30 30 GLU HB3 H 2.080 0.001 . 323 30 30 GLU HG2 H 2.312 0.000 . 324 30 30 GLU HG3 H 2.351 0.003 . 325 30 30 GLU C C 177.905 0.000 . 326 30 30 GLU CA C 58.871 0.006 . 327 30 30 GLU CB C 29.637 0.023 . 328 30 30 GLU CG C 36.379 0.050 . 329 30 30 GLU N N 120.945 0.013 . 330 31 31 LEU H H 7.325 0.007 . 331 31 31 LEU HA H 4.379 0.001 . 332 31 31 LEU HB2 H 1.702 0.002 . 333 31 31 LEU HB3 H 1.562 0.001 . 334 31 31 LEU HG H 1.720 0.000 . 335 31 31 LEU HD1 H 0.851 0.002 . 336 31 31 LEU HD2 H 0.866 0.002 . 337 31 31 LEU C C 176.147 0.000 . 338 31 31 LEU CA C 54.202 0.013 . 339 31 31 LEU CB C 41.829 0.007 . 340 31 31 LEU CG C 27.292 0.011 . 341 31 31 LEU CD1 C 22.269 0.036 . 342 31 31 LEU CD2 C 25.757 0.048 . 343 31 31 LEU N N 115.387 0.003 . 344 32 32 ASN H H 7.835 0.003 . 345 32 32 ASN HA H 4.306 0.001 . 346 32 32 ASN HB2 H 3.034 0.005 . 347 32 32 ASN HB3 H 2.800 0.001 . 348 32 32 ASN HD21 H 6.774 0.002 . 349 32 32 ASN HD22 H 7.483 0.000 . 350 32 32 ASN C C 174.323 0.000 . 351 32 32 ASN CA C 54.614 0.014 . 352 32 32 ASN CB C 36.974 0.007 . 353 32 32 ASN N N 114.042 0.009 . 354 32 32 ASN ND2 N 111.976 0.014 . 355 33 33 ILE H H 7.798 0.008 . 356 33 33 ILE HA H 3.824 0.000 . 357 33 33 ILE HB H 1.704 0.001 . 358 33 33 ILE HG12 H 0.937 0.003 . 359 33 33 ILE HG13 H 1.389 0.001 . 360 33 33 ILE HG2 H 0.679 0.004 . 361 33 33 ILE HD1 H 0.740 0.002 . 362 33 33 ILE C C 175.460 0.000 . 363 33 33 ILE CA C 63.097 0.001 . 364 33 33 ILE CB C 38.354 0.000 . 365 33 33 ILE CG1 C 27.876 0.025 . 366 33 33 ILE CG2 C 17.479 0.006 . 367 33 33 ILE CD1 C 13.762 0.003 . 368 33 33 ILE N N 116.983 0.001 . 369 34 34 VAL H H 6.941 0.009 . 370 34 34 VAL HA H 3.809 0.005 . 371 34 34 VAL HB H 1.418 0.001 . 372 34 34 VAL HG1 H 0.376 0.002 . 373 34 34 VAL HG2 H 0.165 0.001 . 374 34 34 VAL C C 173.675 0.000 . 375 34 34 VAL CA C 59.733 0.000 . 376 34 34 VAL CB C 33.622 0.022 . 377 34 34 VAL CG1 C 21.630 0.014 . 378 34 34 VAL CG2 C 20.123 0.002 . 379 34 34 VAL N N 112.635 0.005 . 380 35 35 ASP H H 7.435 0.007 . 381 35 35 ASP HA H 4.617 0.002 . 382 35 35 ASP HB2 H 2.973 0.001 . 383 35 35 ASP HB3 H 2.688 0.003 . 384 35 35 ASP C C 176.564 0.000 . 385 35 35 ASP CA C 52.355 0.021 . 386 35 35 ASP CB C 42.177 0.040 . 387 35 35 ASP N N 122.514 0.015 . 388 36 36 SER H H 8.862 0.004 . 389 36 36 SER HA H 4.003 0.002 . 390 36 36 SER HB2 H 4.054 0.001 . 391 36 36 SER HB3 H 4.054 0.001 . 392 36 36 SER C C 175.015 0.000 . 393 36 36 SER CA C 61.081 0.046 . 394 36 36 SER CB C 65.418 0.009 . 395 36 36 SER N N 115.138 0.001 . 396 37 37 ALA H H 8.164 0.003 . 397 37 37 ALA HA H 4.239 0.000 . 398 37 37 ALA HB H 1.510 0.000 . 399 37 37 ALA C C 179.714 0.000 . 400 37 37 ALA CA C 54.732 0.014 . 401 37 37 ALA CB C 18.123 0.005 . 402 37 37 ALA N N 123.096 0.001 . 403 38 38 ALA H H 8.044 0.009 . 404 38 38 ALA HA H 4.372 0.000 . 405 38 38 ALA HB H 1.344 0.000 . 406 38 38 ALA C C 179.130 0.000 . 407 38 38 ALA CA C 53.898 0.001 . 408 38 38 ALA CB C 19.036 0.024 . 409 38 38 ALA N N 121.112 0.009 . 410 39 39 ILE H H 7.584 0.009 . 411 39 39 ILE HA H 3.338 0.005 . 412 39 39 ILE HB H 1.484 0.003 . 413 39 39 ILE HG12 H 0.567 0.003 . 414 39 39 ILE HG13 H 1.163 0.000 . 415 39 39 ILE HG2 H -0.084 0.000 . 416 39 39 ILE HD1 H 0.389 0.003 . 417 39 39 ILE C C 176.612 0.000 . 418 39 39 ILE CA C 65.053 0.001 . 419 39 39 ILE CB C 36.772 0.008 . 420 39 39 ILE CG1 C 28.590 0.010 . 421 39 39 ILE CG2 C 16.444 0.015 . 422 39 39 ILE CD1 C 12.589 0.000 . 423 39 39 ILE N N 117.010 0.015 . 424 40 40 PHE H H 7.377 0.006 . 425 40 40 PHE HA H 4.008 0.004 . 426 40 40 PHE HB2 H 2.987 0.000 . 427 40 40 PHE HB3 H 3.250 0.002 . 428 40 40 PHE HD1 H 7.303 0.001 . 429 40 40 PHE HD2 H 7.303 0.001 . 430 40 40 PHE HE1 H 7.248 0.001 . 431 40 40 PHE HE2 H 7.248 0.001 . 432 40 40 PHE C C 178.208 0.000 . 433 40 40 PHE CA C 62.123 0.011 . 434 40 40 PHE CB C 37.787 0.015 . 435 40 40 PHE CD1 C 131.344 0.005 . 436 40 40 PHE CE1 C 129.722 0.040 . 437 40 40 PHE N N 117.316 0.005 . 438 41 41 ASP H H 7.674 0.004 . 439 41 41 ASP HA H 4.571 0.001 . 440 41 41 ASP HB2 H 3.163 0.004 . 441 41 41 ASP HB3 H 2.952 0.001 . 442 41 41 ASP C C 179.173 0.000 . 443 41 41 ASP CA C 57.739 0.011 . 444 41 41 ASP CB C 41.520 0.015 . 445 41 41 ASP N N 120.835 0.000 . 446 42 42 LEU H H 8.140 0.003 . 447 42 42 LEU HA H 4.196 0.005 . 448 42 42 LEU HB2 H 2.183 0.001 . 449 42 42 LEU HB3 H 1.671 0.001 . 450 42 42 LEU HG H 2.048 0.000 . 451 42 42 LEU HD1 H 0.976 0.002 . 452 42 42 LEU HD2 H 0.964 0.000 . 453 42 42 LEU C C 178.939 0.000 . 454 42 42 LEU CA C 58.135 0.029 . 455 42 42 LEU CB C 41.439 0.036 . 456 42 42 LEU CG C 26.978 0.017 . 457 42 42 LEU CD1 C 22.838 0.008 . 458 42 42 LEU CD2 C 25.550 0.000 . 459 42 42 LEU N N 121.242 0.019 . 460 43 43 VAL H H 8.537 0.005 . 461 43 43 VAL HA H 3.571 0.000 . 462 43 43 VAL HB H 2.175 0.000 . 463 43 43 VAL HG1 H 0.951 0.001 . 464 43 43 VAL HG2 H 0.800 0.002 . 465 43 43 VAL C C 177.643 0.000 . 466 43 43 VAL CA C 67.211 0.066 . 467 43 43 VAL CB C 31.503 0.005 . 468 43 43 VAL CG1 C 21.346 0.022 . 469 43 43 VAL CG2 C 24.537 0.010 . 470 43 43 VAL N N 119.984 0.005 . 471 44 44 ASP H H 7.755 0.009 . 472 44 44 ASP HA H 4.485 0.000 . 473 44 44 ASP HB2 H 2.775 0.003 . 474 44 44 ASP HB3 H 2.867 0.001 . 475 44 44 ASP C C 178.457 0.000 . 476 44 44 ASP CA C 57.948 0.023 . 477 44 44 ASP CB C 40.762 0.012 . 478 44 44 ASP N N 120.054 0.008 . 479 45 45 PHE H H 8.281 0.006 . 480 45 45 PHE HA H 4.078 0.002 . 481 45 45 PHE HB2 H 2.925 0.001 . 482 45 45 PHE HB3 H 3.034 0.000 . 483 45 45 PHE HD1 H 6.779 0.000 . 484 45 45 PHE HD2 H 6.779 0.000 . 485 45 45 PHE HE1 H 6.942 0.000 . 486 45 45 PHE HE2 H 6.942 0.000 . 487 45 45 PHE HZ H 6.935 0.000 . 488 45 45 PHE C C 177.274 0.000 . 489 45 45 PHE CA C 61.826 0.008 . 490 45 45 PHE CB C 38.887 0.013 . 491 45 45 PHE CD1 C 131.299 0.008 . 492 45 45 PHE CE1 C 130.150 0.020 . 493 45 45 PHE CZ C 129.010 0.002 . 494 45 45 PHE N N 121.250 0.000 . 495 46 46 LEU H H 8.734 0.005 . 496 46 46 LEU HA H 3.797 0.001 . 497 46 46 LEU HB2 H 2.054 0.000 . 498 46 46 LEU HB3 H 1.279 0.002 . 499 46 46 LEU HG H 2.133 0.000 . 500 46 46 LEU HD1 H 0.909 0.001 . 501 46 46 LEU HD2 H 0.973 0.001 . 502 46 46 LEU C C 180.423 0.000 . 503 46 46 LEU CA C 58.029 0.013 . 504 46 46 LEU CB C 42.332 0.009 . 505 46 46 LEU CG C 26.580 0.000 . 506 46 46 LEU CD1 C 25.723 0.009 . 507 46 46 LEU CD2 C 23.819 0.009 . 508 46 46 LEU N N 118.763 0.002 . 509 47 47 ARG H H 8.736 0.008 . 510 47 47 ARG HA H 4.097 0.000 . 511 47 47 ARG HB2 H 2.005 0.000 . 512 47 47 ARG HB3 H 2.042 0.000 . 513 47 47 ARG HG2 H 1.893 0.002 . 514 47 47 ARG HG3 H 1.659 0.000 . 515 47 47 ARG HD2 H 3.292 0.003 . 516 47 47 ARG HD3 H 3.207 0.003 . 517 47 47 ARG C C 179.216 0.000 . 518 47 47 ARG CA C 60.195 0.000 . 519 47 47 ARG CB C 30.496 0.015 . 520 47 47 ARG CG C 27.780 0.014 . 521 47 47 ARG CD C 43.789 0.031 . 522 47 47 ARG N N 121.450 0.004 . 523 48 48 GLN H H 7.830 0.009 . 524 48 48 GLN HA H 3.982 0.000 . 525 48 48 GLN HB2 H 2.024 0.002 . 526 48 48 GLN HB3 H 2.089 0.001 . 527 48 48 GLN HG2 H 2.289 0.000 . 528 48 48 GLN HG3 H 2.362 0.000 . 529 48 48 GLN HE21 H 6.816 0.002 . 530 48 48 GLN HE22 H 7.509 0.003 . 531 48 48 GLN C C 177.671 0.000 . 532 48 48 GLN CA C 58.355 0.070 . 533 48 48 GLN CB C 28.960 0.038 . 534 48 48 GLN CG C 33.784 0.018 . 535 48 48 GLN N N 118.055 0.004 . 536 48 48 GLN NE2 N 112.355 0.013 . 537 49 49 GLU H H 8.233 0.006 . 538 49 49 GLU HA H 3.964 0.003 . 539 49 49 GLU HB2 H 1.514 0.001 . 540 49 49 GLU HB3 H 1.246 0.002 . 541 49 49 GLU HG2 H 1.631 0.000 . 542 49 49 GLU HG3 H 1.521 0.002 . 543 49 49 GLU C C 178.036 0.000 . 544 49 49 GLU CA C 57.591 0.014 . 545 49 49 GLU CB C 29.729 0.040 . 546 49 49 GLU CG C 35.439 0.041 . 547 49 49 GLU N N 116.277 0.003 . 548 50 50 SER H H 8.180 0.009 . 549 50 50 SER HA H 4.505 0.003 . 550 50 50 SER HB2 H 3.826 0.001 . 551 50 50 SER HB3 H 3.761 0.001 . 552 50 50 SER C C 174.236 0.000 . 553 50 50 SER CA C 59.519 0.062 . 554 50 50 SER CB C 65.584 0.012 . 555 50 50 SER N N 112.400 0.001 . 556 51 51 LYS H H 7.570 0.005 . 557 51 51 LYS HA H 4.037 0.002 . 558 51 51 LYS HB2 H 2.043 0.001 . 559 51 51 LYS HB3 H 1.909 0.000 . 560 51 51 LYS HG2 H 1.286 0.000 . 561 51 51 LYS HG3 H 1.252 0.013 . 562 51 51 LYS HD2 H 1.561 0.000 . 563 51 51 LYS HD3 H 1.622 0.000 . 564 51 51 LYS HE2 H 2.963 0.000 . 565 51 51 LYS HE3 H 2.963 0.000 . 566 51 51 LYS C C 175.445 0.000 . 567 51 51 LYS CA C 57.195 0.006 . 568 51 51 LYS CB C 28.656 0.044 . 569 51 51 LYS CG C 24.933 0.031 . 570 51 51 LYS CD C 28.882 0.010 . 571 51 51 LYS CE C 42.386 0.000 . 572 51 51 LYS N N 115.995 0.004 . 573 52 52 VAL H H 7.128 0.008 . 574 52 52 VAL HA H 4.457 0.002 . 575 52 52 VAL HB H 1.964 0.001 . 576 52 52 VAL HG1 H 0.830 0.002 . 577 52 52 VAL HG2 H 0.758 0.003 . 578 52 52 VAL C C 174.762 0.000 . 579 52 52 VAL CA C 59.437 0.026 . 580 52 52 VAL CB C 34.068 0.026 . 581 52 52 VAL CG1 C 21.702 0.032 . 582 52 52 VAL CG2 C 19.697 0.011 . 583 52 52 VAL N N 112.945 0.009 . 584 53 53 SER H H 8.424 0.005 . 585 53 53 SER HA H 4.479 0.000 . 586 53 53 SER HB2 H 3.799 0.000 . 587 53 53 SER HB3 H 3.717 0.001 . 588 53 53 SER C C 173.785 0.000 . 589 53 53 SER CA C 57.596 0.040 . 590 53 53 SER CB C 63.019 0.013 . 591 53 53 SER N N 118.677 0.003 . 592 54 54 ILE H H 8.107 0.009 . 593 54 54 ILE HA H 4.001 0.008 . 594 54 54 ILE HB H 1.660 0.001 . 595 54 54 ILE HG12 H 0.778 0.001 . 596 54 54 ILE HG13 H 1.536 0.000 . 597 54 54 ILE HG2 H 0.866 0.004 . 598 54 54 ILE HD1 H 0.832 0.006 . 599 54 54 ILE C C 174.968 0.000 . 600 54 54 ILE CA C 61.343 0.038 . 601 54 54 ILE CB C 39.158 0.028 . 602 54 54 ILE CG1 C 27.586 0.077 . 603 54 54 ILE CG2 C 18.128 0.067 . 604 54 54 ILE CD1 C 14.087 0.029 . 605 54 54 ILE N N 125.875 0.005 . 606 55 55 GLY H H 8.773 0.004 . 607 55 55 GLY HA2 H 4.279 0.001 . 608 55 55 GLY HA3 H 3.840 0.000 . 609 55 55 GLY C C 174.612 0.000 . 610 55 55 GLY CA C 44.436 0.006 . 611 55 55 GLY N N 115.471 0.005 . 612 56 56 MET H H 8.594 0.008 . 613 56 56 MET HA H 4.174 0.005 . 614 56 56 MET HB2 H 2.108 0.000 . 615 56 56 MET HB3 H 2.108 0.000 . 616 56 56 MET HG2 H 2.692 0.001 . 617 56 56 MET HG3 H 2.740 0.001 . 618 56 56 MET HE H 2.125 0.001 . 619 56 56 MET C C 178.938 0.000 . 620 56 56 MET CA C 57.998 0.000 . 621 56 56 MET CB C 31.901 0.010 . 622 56 56 MET CG C 32.087 0.017 . 623 56 56 MET CE C 16.925 0.055 . 624 56 56 MET N N 118.281 0.013 . 625 57 57 GLN H H 9.052 0.009 . 626 57 57 GLN HA H 4.221 0.003 . 627 57 57 GLN HB2 H 2.117 0.001 . 628 57 57 GLN HB3 H 2.117 0.001 . 629 57 57 GLN HG2 H 2.356 0.000 . 630 57 57 GLN HG3 H 2.479 0.002 . 631 57 57 GLN HE21 H 6.938 0.001 . 632 57 57 GLN HE22 H 7.676 0.004 . 633 57 57 GLN C C 176.806 0.000 . 634 57 57 GLN CA C 57.853 0.051 . 635 57 57 GLN CB C 27.512 0.027 . 636 57 57 GLN CG C 33.637 0.057 . 637 57 57 GLN N N 117.059 0.009 . 638 57 57 GLN NE2 N 112.369 0.018 . 639 58 58 GLU H H 7.752 0.008 . 640 58 58 GLU HA H 4.615 0.001 . 641 58 58 GLU HB2 H 2.248 0.001 . 642 58 58 GLU HB3 H 1.936 0.000 . 643 58 58 GLU HG2 H 2.308 0.000 . 644 58 58 GLU HG3 H 2.252 0.001 . 645 58 58 GLU C C 176.962 0.000 . 646 58 58 GLU CA C 55.043 0.019 . 647 58 58 GLU CB C 29.726 0.030 . 648 58 58 GLU CG C 34.727 0.026 . 649 58 58 GLU N N 114.986 0.009 . 650 59 59 ILE H H 7.530 0.008 . 651 59 59 ILE HA H 3.935 0.008 . 652 59 59 ILE HB H 2.045 0.000 . 653 59 59 ILE HG12 H 1.779 0.002 . 654 59 59 ILE HG13 H 0.694 0.004 . 655 59 59 ILE HG2 H 0.422 0.001 . 656 59 59 ILE HD1 H 0.788 0.002 . 657 59 59 ILE C C 172.837 0.000 . 658 59 59 ILE CA C 61.438 0.042 . 659 59 59 ILE CB C 35.468 0.031 . 660 59 59 ILE CG1 C 26.873 0.040 . 661 59 59 ILE CG2 C 17.743 0.015 . 662 59 59 ILE CD1 C 13.412 0.021 . 663 59 59 ILE N N 121.204 0.007 . 664 60 60 HIS H H 7.477 0.009 . 665 60 60 HIS HA H 4.896 0.009 . 666 60 60 HIS HB2 H 3.100 0.009 . 667 60 60 HIS HB3 H 3.100 0.009 . 668 60 60 HIS HD2 H 7.063 0.001 . 669 60 60 HIS HE1 H 7.636 0.000 . 670 60 60 HIS CA C 53.939 0.046 . 671 60 60 HIS CB C 31.115 0.006 . 672 60 60 HIS CD2 C 119.275 0.011 . 673 60 60 HIS CE1 C 138.762 0.002 . 674 60 60 HIS N N 123.264 0.008 . 675 61 61 PRO HA H 4.008 0.000 . 676 61 61 PRO HB2 H 1.827 0.000 . 677 61 61 PRO HB3 H 1.928 0.000 . 678 61 61 PRO HG2 H 1.670 0.002 . 679 61 61 PRO HG3 H 2.023 0.006 . 680 61 61 PRO HD2 H 3.494 0.007 . 681 61 61 PRO HD3 H 3.761 0.000 . 682 61 61 PRO C C 177.715 0.000 . 683 61 61 PRO CA C 66.424 0.012 . 684 61 61 PRO CB C 32.188 0.088 . 685 61 61 PRO CG C 27.718 0.034 . 686 61 61 PRO CD C 51.032 0.007 . 687 62 62 ALA H H 9.058 0.004 . 688 62 62 ALA HA H 4.248 0.000 . 689 62 62 ALA HB H 1.510 0.001 . 690 62 62 ALA C C 180.367 0.000 . 691 62 62 ALA CA C 55.087 0.000 . 692 62 62 ALA CB C 18.197 0.021 . 693 62 62 ALA N N 119.107 0.017 . 694 63 63 ASN H H 7.486 0.007 . 695 63 63 ASN HA H 4.574 0.000 . 696 63 63 ASN HB2 H 2.540 0.000 . 697 63 63 ASN HB3 H 2.318 0.000 . 698 63 63 ASN HD21 H 7.281 0.000 . 699 63 63 ASN C C 174.021 0.000 . 700 63 63 ASN CA C 53.842 0.005 . 701 63 63 ASN CB C 39.809 0.012 . 702 63 63 ASN N N 112.643 0.010 . 703 63 63 ASN ND2 N 116.245 0.014 . 704 64 64 PHE H H 7.394 0.013 . 705 64 64 PHE HA H 4.348 0.002 . 706 64 64 PHE HB2 H 3.461 0.001 . 707 64 64 PHE HB3 H 2.396 0.000 . 708 64 64 PHE HD1 H 7.439 0.001 . 709 64 64 PHE HD2 H 7.439 0.001 . 710 64 64 PHE HE1 H 7.128 0.003 . 711 64 64 PHE HE2 H 7.128 0.003 . 712 64 64 PHE HZ H 6.821 0.000 . 713 64 64 PHE C C 172.723 0.000 . 714 64 64 PHE CA C 57.221 0.010 . 715 64 64 PHE CB C 40.070 0.022 . 716 64 64 PHE CD1 C 132.169 0.006 . 717 64 64 PHE CE1 C 130.315 0.012 . 718 64 64 PHE CZ C 128.892 0.015 . 719 64 64 PHE N N 115.058 0.023 . 720 65 65 ALA H H 6.895 0.009 . 721 65 65 ALA HA H 3.987 0.003 . 722 65 65 ALA HB H 1.606 0.000 . 723 65 65 ALA C C 178.202 0.000 . 724 65 65 ALA CA C 55.075 0.017 . 725 65 65 ALA CB C 20.279 0.015 . 726 65 65 ALA N N 118.350 0.009 . 727 66 66 THR H H 7.701 0.003 . 728 66 66 THR HA H 4.579 0.002 . 729 66 66 THR HG2 H 1.131 0.009 . 730 66 66 THR C C 174.641 0.000 . 731 66 66 THR CA C 58.311 0.004 . 732 66 66 THR CG2 C 22.350 0.015 . 733 66 66 THR N N 101.151 0.002 . 734 67 67 VAL H H 10.085 0.007 . 735 67 67 VAL HA H 3.779 0.001 . 736 67 67 VAL HB H 2.155 0.001 . 737 67 67 VAL HG1 H 1.041 0.000 . 738 67 67 VAL HG2 H 1.050 0.000 . 739 67 67 VAL C C 177.633 0.000 . 740 67 67 VAL CA C 67.525 0.019 . 741 67 67 VAL CB C 32.002 0.014 . 742 67 67 VAL CG1 C 23.647 0.014 . 743 67 67 VAL CG2 C 21.520 0.004 . 744 67 67 VAL N N 123.718 0.001 . 745 68 68 GLN H H 8.801 0.005 . 746 68 68 GLN HA H 4.002 0.002 . 747 68 68 GLN HB2 H 2.037 0.001 . 748 68 68 GLN HB3 H 2.037 0.001 . 749 68 68 GLN HG2 H 2.393 0.001 . 750 68 68 GLN HG3 H 2.290 0.010 . 751 68 68 GLN HE21 H 6.760 0.002 . 752 68 68 GLN HE22 H 7.566 0.001 . 753 68 68 GLN C C 178.668 0.000 . 754 68 68 GLN CA C 59.620 0.039 . 755 68 68 GLN CB C 28.145 0.002 . 756 68 68 GLN CG C 33.713 0.037 . 757 68 68 GLN N N 119.163 0.011 . 758 68 68 GLN NE2 N 112.384 0.015 . 759 69 69 SER H H 8.578 0.008 . 760 69 69 SER HA H 4.163 0.000 . 761 69 69 SER HB2 H 3.943 0.003 . 762 69 69 SER HB3 H 4.002 0.000 . 763 69 69 SER C C 176.956 0.000 . 764 69 69 SER CA C 62.296 0.049 . 765 69 69 SER CB C 62.698 0.035 . 766 69 69 SER N N 117.225 0.001 . 767 70 70 MET H H 7.654 0.011 . 768 70 70 MET HA H 3.793 0.005 . 769 70 70 MET HB2 H 2.325 0.001 . 770 70 70 MET HB3 H 2.687 0.005 . 771 70 70 MET HG2 H 1.772 0.000 . 772 70 70 MET HG3 H 2.506 0.001 . 773 70 70 MET HE H 2.008 0.002 . 774 70 70 MET C C 177.743 0.000 . 775 70 70 MET CA C 59.864 0.051 . 776 70 70 MET CB C 35.005 0.038 . 777 70 70 MET CG C 35.052 0.019 . 778 70 70 MET CE C 19.518 0.004 . 779 70 70 MET N N 124.810 0.018 . 780 71 71 VAL H H 8.254 0.002 . 781 71 71 VAL HA H 3.452 0.000 . 782 71 71 VAL HB H 2.157 0.000 . 783 71 71 VAL HG1 H 0.962 0.002 . 784 71 71 VAL HG2 H 0.942 0.001 . 785 71 71 VAL C C 178.183 0.000 . 786 71 71 VAL CA C 66.681 0.055 . 787 71 71 VAL CB C 31.460 0.019 . 788 71 71 VAL CG1 C 21.311 0.008 . 789 71 71 VAL CG2 C 22.758 0.008 . 790 71 71 VAL N N 119.271 0.003 . 791 72 72 ALA H H 8.226 0.007 . 792 72 72 ALA HA H 4.094 0.001 . 793 72 72 ALA HB H 1.452 0.000 . 794 72 72 ALA C C 180.330 0.000 . 795 72 72 ALA CA C 54.817 0.003 . 796 72 72 ALA CB C 17.759 0.020 . 797 72 72 ALA N N 121.877 0.013 . 798 73 73 LEU H H 7.698 0.007 . 799 73 73 LEU HA H 4.011 0.000 . 800 73 73 LEU HB2 H 1.304 0.000 . 801 73 73 LEU HB3 H 2.207 0.001 . 802 73 73 LEU HG H 1.309 0.001 . 803 73 73 LEU HD1 H 0.831 0.001 . 804 73 73 LEU HD2 H 0.634 0.002 . 805 73 73 LEU C C 177.347 0.000 . 806 73 73 LEU CA C 58.183 0.018 . 807 73 73 LEU CB C 40.865 0.018 . 808 73 73 LEU CG C 27.183 0.016 . 809 73 73 LEU CD1 C 23.519 0.001 . 810 73 73 LEU CD2 C 26.078 0.009 . 811 73 73 LEU N N 120.924 0.007 . 812 74 74 VAL H H 7.625 0.012 . 813 74 74 VAL HA H 3.351 0.000 . 814 74 74 VAL HB H 2.139 0.000 . 815 74 74 VAL HG1 H 0.917 0.001 . 816 74 74 VAL HG2 H 1.054 0.000 . 817 74 74 VAL C C 177.498 0.000 . 818 74 74 VAL CA C 67.501 0.005 . 819 74 74 VAL CB C 31.413 0.014 . 820 74 74 VAL CG1 C 21.526 0.014 . 821 74 74 VAL CG2 C 23.660 0.008 . 822 74 74 VAL N N 117.342 0.013 . 823 75 75 GLN H H 8.238 0.004 . 824 75 75 GLN HA H 3.918 0.001 . 825 75 75 GLN HB2 H 2.079 0.001 . 826 75 75 GLN HB3 H 2.167 0.000 . 827 75 75 GLN HG2 H 2.393 0.000 . 828 75 75 GLN HG3 H 2.519 0.001 . 829 75 75 GLN HE21 H 6.867 0.001 . 830 75 75 GLN HE22 H 7.326 0.001 . 831 75 75 GLN C C 179.024 0.000 . 832 75 75 GLN CA C 58.921 0.000 . 833 75 75 GLN CB C 28.112 0.022 . 834 75 75 GLN CG C 33.891 0.025 . 835 75 75 GLN N N 116.779 0.005 . 836 75 75 GLN NE2 N 111.386 0.004 . 837 76 76 ARG H H 7.993 0.008 . 838 76 76 ARG HA H 4.194 0.000 . 839 76 76 ARG HB2 H 1.961 0.000 . 840 76 76 ARG HB3 H 1.961 0.000 . 841 76 76 ARG HG2 H 1.634 0.000 . 842 76 76 ARG HG3 H 1.716 0.000 . 843 76 76 ARG HD2 H 3.195 0.002 . 844 76 76 ARG HD3 H 3.268 0.001 . 845 76 76 ARG C C 178.808 0.000 . 846 76 76 ARG CA C 59.305 0.026 . 847 76 76 ARG CB C 29.882 0.006 . 848 76 76 ARG CG C 27.262 0.041 . 849 76 76 ARG CD C 43.595 0.035 . 850 76 76 ARG N N 119.349 0.011 . 851 77 77 LEU H H 8.153 0.008 . 852 77 77 LEU HA H 4.164 0.002 . 853 77 77 LEU HB2 H 1.471 0.000 . 854 77 77 LEU HB3 H 1.792 0.002 . 855 77 77 LEU HG H 1.941 0.000 . 856 77 77 LEU HD1 H 0.875 0.001 . 857 77 77 LEU HD2 H 0.816 0.003 . 858 77 77 LEU C C 179.424 0.000 . 859 77 77 LEU CA C 56.696 0.118 . 860 77 77 LEU CB C 41.437 0.009 . 861 77 77 LEU CG C 26.506 0.032 . 862 77 77 LEU CD1 C 21.956 0.022 . 863 77 77 LEU CD2 C 26.614 0.023 . 864 77 77 LEU N N 119.531 0.006 . 865 78 78 LYS H H 8.102 0.009 . 866 78 78 LYS HA H 4.081 0.000 . 867 78 78 LYS HB2 H 1.782 0.001 . 868 78 78 LYS HB3 H 1.823 0.001 . 869 78 78 LYS HG2 H 1.585 0.001 . 870 78 78 LYS HG3 H 1.397 0.000 . 871 78 78 LYS HD2 H 1.602 0.000 . 872 78 78 LYS HD3 H 1.602 0.000 . 873 78 78 LYS HE2 H 2.932 0.002 . 874 78 78 LYS HE3 H 2.932 0.002 . 875 78 78 LYS C C 176.983 0.000 . 876 78 78 LYS CA C 57.885 0.033 . 877 78 78 LYS CB C 32.625 0.007 . 878 78 78 LYS CG C 25.431 0.014 . 879 78 78 LYS CD C 29.188 0.000 . 880 78 78 LYS CE C 41.902 0.016 . 881 78 78 LYS N N 118.340 0.008 . 882 79 79 ALA H H 7.477 0.003 . 883 79 79 ALA HA H 4.213 0.000 . 884 79 79 ALA HB H 1.354 0.000 . 885 79 79 ALA C C 177.246 0.000 . 886 79 79 ALA CA C 52.743 0.011 . 887 79 79 ALA CB C 19.116 0.042 . 888 79 79 ALA N N 121.017 0.003 . 889 80 80 HIS H H 7.939 0.009 . 890 80 80 HIS HA H 4.907 0.003 . 891 80 80 HIS HB2 H 3.081 0.001 . 892 80 80 HIS HB3 H 3.132 0.001 . 893 80 80 HIS HD2 H 7.144 0.001 . 894 80 80 HIS HE1 H 8.051 0.002 . 895 80 80 HIS CA C 54.151 0.000 . 896 80 80 HIS CB C 29.851 0.019 . 897 80 80 HIS CD2 C 120.799 0.004 . 898 80 80 HIS CE1 C 137.655 0.007 . 899 80 80 HIS N N 118.188 0.039 . 900 81 81 PRO HA H 4.458 0.004 . 901 81 81 PRO HB2 H 1.930 0.000 . 902 81 81 PRO HB3 H 2.311 0.000 . 903 81 81 PRO HG2 H 1.965 0.002 . 904 81 81 PRO HG3 H 1.965 0.002 . 905 81 81 PRO HD2 H 3.622 0.000 . 906 81 81 PRO HD3 H 3.463 0.004 . 907 81 81 PRO C C 177.488 0.000 . 908 81 81 PRO CA C 63.745 0.000 . 909 81 81 PRO CB C 32.017 0.016 . 910 81 81 PRO CG C 27.284 0.045 . 911 81 81 PRO CD C 50.461 0.043 . 912 82 82 GLU H H 8.949 0.005 . 913 82 82 GLU HA H 4.296 0.000 . 914 82 82 GLU HB2 H 1.988 0.001 . 915 82 82 GLU HB3 H 2.084 0.001 . 916 82 82 GLU HG2 H 2.274 0.000 . 917 82 82 GLU HG3 H 2.339 0.000 . 918 82 82 GLU C C 176.868 0.000 . 919 82 82 GLU CA C 56.854 0.000 . 920 82 82 GLU CB C 29.714 0.071 . 921 82 82 GLU CG C 36.306 0.016 . 922 82 82 GLU N N 120.872 0.004 . 923 83 83 GLN H H 8.380 0.010 . 924 83 83 GLN HA H 4.351 0.007 . 925 83 83 GLN HB2 H 2.167 0.001 . 926 83 83 GLN HB3 H 2.007 0.000 . 927 83 83 GLN HG2 H 2.370 0.001 . 928 83 83 GLN HG3 H 2.370 0.001 . 929 83 83 GLN C C 176.537 0.000 . 930 83 83 GLN CA C 55.924 0.031 . 931 83 83 GLN CB C 29.330 0.035 . 932 83 83 GLN CG C 33.810 0.025 . 933 83 83 GLN N N 121.066 0.019 . 934 84 84 GLY H H 8.417 0.001 . 935 84 84 GLY HA2 H 3.974 0.000 . 936 84 84 GLY HA3 H 3.974 0.000 . 937 84 84 GLY C C 174.683 0.000 . 938 84 84 GLY CA C 45.437 0.006 . 939 84 84 GLY N N 109.760 0.001 . 940 85 85 GLY H H 8.277 0.009 . 941 85 85 GLY HA2 H 3.933 0.001 . 942 85 85 GLY HA3 H 3.933 0.001 . 943 85 85 GLY C C 174.073 0.000 . 944 85 85 GLY CA C 45.329 0.033 . 945 85 85 GLY N N 108.784 0.013 . 946 86 86 ALA H H 8.184 0.000 . 947 86 86 ALA HA H 4.276 0.000 . 948 86 86 ALA HB H 1.354 0.000 . 949 86 86 ALA C C 177.590 0.000 . 950 86 86 ALA CA C 52.517 0.000 . 951 86 86 ALA CB C 18.967 0.000 . 952 86 86 ALA N N 123.835 0.004 . 953 87 87 ALA H H 8.229 0.000 . 954 87 87 ALA HA H 4.252 0.000 . 955 87 87 ALA HB H 1.347 0.000 . 956 87 87 ALA C C 177.741 0.000 . 957 87 87 ALA CA C 52.502 0.000 . 958 87 87 ALA CB C 19.131 0.000 . 959 87 87 ALA N N 122.841 0.002 . 960 88 88 LEU H H 8.090 0.009 . 961 88 88 LEU HA H 4.258 0.008 . 962 88 88 LEU HB2 H 1.484 0.000 . 963 88 88 LEU HB3 H 1.558 0.000 . 964 88 88 LEU HG H 1.562 0.001 . 965 88 88 LEU HD1 H 0.877 0.003 . 966 88 88 LEU HD2 H 0.813 0.001 . 967 88 88 LEU C C 177.390 0.000 . 968 88 88 LEU CA C 55.285 0.000 . 969 88 88 LEU CB C 42.262 0.029 . 970 88 88 LEU CG C 26.974 0.023 . 971 88 88 LEU CD1 C 24.885 0.034 . 972 88 88 LEU CD2 C 23.446 0.018 . 973 88 88 LEU N N 120.936 0.014 . 974 89 89 GLU H H 8.240 0.001 . 975 89 89 GLU N N 121.002 0.009 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_PNS _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 PNS C28 C 73.806 0.001 . 2 101 1 PNS C30 C 21.736 0.010 . 3 101 1 PNS C31 C 23.524 0.009 . 4 101 1 PNS C32 C 76.760 0.043 . 5 101 1 PNS C37 C 38.303 0.024 . 6 101 1 PNS C38 C 38.127 0.002 . 7 101 1 PNS C42 C 45.115 0.003 . 8 101 1 PNS C43 C 26.070 0.073 . 9 101 1 PNS H281 H 3.373 0.008 . 10 101 1 PNS H282 H 3.666 0.000 . 11 101 1 PNS H32 H 3.961 0.004 . 12 101 1 PNS H36 H 7.976 0.008 . 13 101 1 PNS H41 H 8.154 0.004 . 14 101 1 PNS N36 N 119.643 0.067 . 15 101 1 PNS N41 N 124.156 0.013 . 16 101 1 PNS H371 H 3.465 0.005 . 17 101 1 PNS H381 H 2.460 0.000 . 18 101 1 PNS H421 H 3.280 0.001 . 19 101 1 PNS H431 H 2.551 0.000 . 20 101 1 PNS H301 H 0.780 0.001 . 21 101 1 PNS H311 H 0.811 0.000 . stop_ save_