data_30267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures ; _BMRB_accession_number 30267 _BMRB_flat_file_name bmr30267.str _Entry_type original _Submission_date 2017-03-03 _Accession_date 2017-03-03 _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 Dang B. . . 2 Wu H. . . 3 Mulligan V. K. . 4 Mravic M. . . 5 Wu Y. . . 6 Lemmin T. . . 7 Ford A. . . 8 Silva D. . . 9 Baker D. . . 10 DeGrado W. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 287 "13C chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-22 update BMRB 'update entry citation' 2017-09-25 original author 'original release' stop_ _Original_release_date 2017-06-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28973862 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dang Bobo . . 2 Wu Haifan . . 3 Mulligan 'Vikram Khipple' K. . 4 Mravic Marco . . 5 Wu Yibing . . 6 Lemmin Thomas . . 7 Ford Alexander . . 8 Silva Daniel-Adriano A. . 9 Baker David . . 10 DeGrado William F. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 41 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10852 _Page_last 10857 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '20-mer Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_1 $entity_1 entity_1 $entity_1 entity_2 $entity_ZBR stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '20-mer Peptide' _Molecular_mass 2267.514 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; KNPEAEEITRCKKLLDDSSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ASN 3 3 PRO 4 4 GLU 5 5 ALA 6 6 GLU 7 7 GLU 8 8 ILE 9 9 THR 10 10 ARG 11 11 CYS 12 12 LYS 13 13 LYS 14 14 LEU 15 15 LEU 16 16 ASP 17 17 ASP 18 18 SER 19 19 SER 20 20 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZBR _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,3,5-tris(bromomethyl)benzene _BMRB_code ZBR _PDB_code ZBR _Molecular_mass 356.880 _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 C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? BR1 BR1 BR . 0 . ? BR2 BR2 BR . 0 . ? BR3 BR3 BR . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? H9A H9A 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 DOUB C1 C2 ? ? SING C1 C6 ? ? SING C1 C7 ? ? SING C2 C3 ? ? DOUB C3 C4 ? ? SING C3 C8 ? ? SING C4 C5 ? ? DOUB C5 C6 ? ? SING C5 C9 ? ? SING C7 BR2 ? ? SING C8 BR1 ? ? SING C9 BR3 ? ? SING C2 H2 ? ? SING C4 H4 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C9 H9 ? ? SING C9 H9A ? ? 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 $entity_1 . 32630 . . . . 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM non-label 1, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'advance II' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_natural_13C_-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'natural 13C -HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-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 'ionic strength' 50 1 mM pH 4.0 0.1 pH pressure 1 0.0 atm temperature 285 0.5 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 C 13 protons ppm 4.92 internal indirect . . . 0.251449530 water H 1 protons ppm 4.92 internal direct . . . 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 'natural 13C -HSQC' '2D DQF-COSY' 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 1 1 LYS HA H 4.34 0.05 1 2 1 1 LYS HB2 H 1.92 0.05 1 3 1 1 LYS HB3 H 1.78 0.05 1 4 1 1 LYS HG2 H 1.44 0.05 1 5 1 1 LYS HG3 H 1.50 0.05 1 6 1 1 LYS H H 8.24 0.05 1 7 1 1 LYS CA C 56.84 0.20 1 8 1 1 LYS CB C 32.52 0.20 1 9 1 1 LYS CG C 24.85 0.20 1 10 1 1 LYS CD C 29.01 0.20 1 11 2 2 ASN H H 8.08 0.05 1 12 2 2 ASN HA H 5.01 0.05 1 13 2 2 ASN HB2 H 2.74 0.05 1 14 2 2 ASN HB3 H 2.86 0.05 1 15 2 2 ASN CA C 51.51 0.20 1 16 2 2 ASN CB C 39.01 0.20 1 17 3 3 PRO HA H 4.46 0.05 1 18 3 3 PRO HB2 H 2.00 0.05 1 19 3 3 PRO HB3 H 2.38 0.05 1 20 3 3 PRO HG2 H 2.08 0.05 1 21 3 3 PRO HG3 H 2.08 0.05 1 22 3 3 PRO CA C 64.14 0.20 1 23 3 3 PRO CB C 32.09 0.20 1 24 3 3 PRO CG C 27.50 0.20 1 25 4 4 GLU H H 8.43 0.05 1 26 4 4 GLU HA H 4.34 0.05 1 27 4 4 GLU HB2 H 2.06 0.05 1 28 4 4 GLU HB3 H 2.21 0.05 1 29 4 4 GLU CA C 56.48 0.20 1 30 4 4 GLU CB C 28.65 0.20 1 31 5 5 ALA H H 8.13 0.05 1 32 5 5 ALA HA H 4.17 0.05 1 33 5 5 ALA CA C 54.58 0.20 1 34 5 5 ALA CB C 18.79 0.20 1 35 6 6 GLU H H 8.27 0.05 1 36 6 6 GLU HA H 4.22 0.05 1 37 6 6 GLU CA C 58.28 0.20 1 38 6 6 GLU CB C 28.62 0.20 1 39 7 7 GLU H H 8.15 0.05 1 40 7 7 GLU HA H 4.17 0.05 1 41 7 7 GLU HB2 H 2.13 0.05 1 42 7 7 GLU HB3 H 2.19 0.05 1 43 7 7 GLU HG2 H 2.46 0.05 1 44 7 7 GLU HG3 H 2.49 0.05 1 45 7 7 GLU CA C 58.55 0.20 1 46 7 7 GLU CB C 28.59 0.20 1 47 7 7 GLU CG C 34.12 0.20 1 48 8 8 ILE H H 8.02 0.05 1 49 8 8 ILE HA H 3.81 0.05 1 50 8 8 ILE HB H 2.01 0.05 1 51 8 8 ILE HG12 H 1.22 0.05 1 52 8 8 ILE HG13 H 1.61 0.05 1 53 8 8 ILE HG2 H 0.92 0.05 2 54 8 8 ILE HD1 H 0.86 0.05 2 55 8 8 ILE CA C 64.04 0.20 1 56 8 8 ILE CB C 37.72 0.20 1 57 8 8 ILE CG1 C 28.84 0.20 1 58 8 8 ILE CG2 C 17.77 0.20 1 59 8 8 ILE CD1 C 13.07 0.20 1 60 9 9 THR H H 7.98 0.05 1 61 9 9 THR HA H 3.95 0.05 1 62 9 9 THR HB H 4.28 0.05 1 63 9 9 THR HG2 H 1.29 0.05 2 64 9 9 THR CA C 66.16 0.20 1 65 9 9 THR CB C 68.75 0.20 1 66 9 9 THR CG2 C 22.11 0.20 1 67 10 10 ARG H H 8.00 0.05 1 68 10 10 ARG HA H 4.14 0.05 1 69 10 10 ARG CA C 58.99 0.20 1 70 10 10 ARG CB C 30.20 0.20 1 71 11 11 CYS H H 8.14 0.05 1 72 11 11 CYS HA H 4.28 0.05 1 73 11 11 CYS HB2 H 2.89 0.05 1 74 11 11 CYS HB3 H 2.96 0.05 1 75 11 11 CYS CA C 57.43 0.20 1 76 11 11 CYS CB C 28.50 0.20 1 77 12 12 LYS H H 8.28 0.05 1 78 12 12 LYS HA H 3.93 0.05 1 79 12 12 LYS HB2 H 1.92 0.05 1 80 12 12 LYS HB3 H 1.95 0.05 1 81 12 12 LYS HG2 H 1.45 0.05 1 82 12 12 LYS HG3 H 1.60 0.05 1 83 12 12 LYS HD2 H 1.69 0.05 1 84 12 12 LYS HD3 H 1.73 0.05 1 85 12 12 LYS CA C 59.89 0.20 1 86 12 12 LYS CB C 32.41 0.20 1 87 12 12 LYS CG C 25.68 0.20 1 88 12 12 LYS CD C 29.48 0.20 1 89 13 13 LYS H H 7.81 0.05 1 90 13 13 LYS HA H 4.16 0.05 1 91 13 13 LYS HB2 H 1.90 0.05 1 92 13 13 LYS HB3 H 1.94 0.05 1 93 13 13 LYS HG2 H 1.50 0.05 1 94 13 13 LYS HG3 H 1.58 0.05 1 95 13 13 LYS HD2 H 1.71 0.05 1 96 13 13 LYS HD3 H 1.73 0.05 1 97 13 13 LYS CA C 58.60 0.20 1 98 13 13 LYS CB C 32.40 0.20 1 99 13 13 LYS CG C 25.09 0.20 1 100 13 13 LYS CD C 29.47 0.20 1 101 14 14 LEU H H 7.71 0.05 1 102 14 14 LEU HA H 4.25 0.05 1 103 14 14 LEU HB2 H 1.70 0.05 1 104 14 14 LEU HB3 H 1.89 0.05 1 105 14 14 LEU HG H 1.78 0.05 1 106 14 14 LEU HD1 H 0.92 0.05 2 107 14 14 LEU HD2 H 0.96 0.05 2 108 14 14 LEU CA C 56.94 0.20 1 109 14 14 LEU CB C 42.31 0.20 1 110 14 14 LEU CG C 27.12 0.20 1 111 14 14 LEU CD1 C 23.81 0.20 1 112 14 14 LEU CD2 C 25.46 0.20 1 113 15 15 LEU H H 7.87 0.05 1 114 15 15 LEU HA H 4.19 0.05 1 115 15 15 LEU HB2 H 1.76 0.05 1 116 15 15 LEU HB3 H 1.56 0.05 1 117 15 15 LEU HG H 1.72 0.05 1 118 15 15 LEU HD1 H 0.76 0.05 2 119 15 15 LEU HD2 H 0.76 0.05 2 120 15 15 LEU CA C 56.26 0.20 1 121 15 15 LEU CB C 42.13 0.20 1 122 15 15 LEU CG C 26.85 0.20 1 123 15 15 LEU CD1 C 25.64 0.20 1 124 15 15 LEU CD2 C 23.42 0.20 1 125 16 16 ASP H H 8.10 0.05 1 126 16 16 ASP HA H 4.63 0.05 1 127 16 16 ASP HB2 H 2.85 0.05 1 128 16 16 ASP HB3 H 2.89 0.05 1 129 16 16 ASP CA C 54.52 0.20 1 130 16 16 ASP CB C 39.58 0.20 1 131 17 17 ASP H H 8.12 0.05 1 132 17 17 ASP HA H 4.77 0.05 1 133 17 17 ASP HB2 H 2.87 0.05 1 134 17 17 ASP HB3 H 2.91 0.05 1 135 17 17 ASP CA C 54.52 0.20 1 136 17 17 ASP CB C 39.78 0.20 1 137 18 18 SER H H 8.25 0.05 1 138 18 18 SER HA H 4.49 0.05 1 139 18 18 SER HB2 H 3.95 0.05 1 140 18 18 SER HB3 H 4.03 0.05 1 141 18 18 SER CA C 59.24 0.20 1 142 18 18 SER CB C 63.87 0.20 1 143 19 19 SER H H 8.33 0.05 1 144 19 19 SER HA H 4.52 0.05 1 145 19 19 SER HB2 H 3.94 0.05 1 146 19 19 SER HB3 H 4.03 0.05 1 147 19 19 SER CA C 58.85 0.20 1 148 19 19 SER CB C 63.80 0.20 1 149 20 20 SER H H 8.19 0.05 1 150 20 20 SER HA H 4.43 0.05 1 151 20 20 SER HB2 H 3.89 0.05 1 152 20 20 SER HB3 H 3.97 0.05 1 153 20 20 SER CA C 58.96 0.20 1 154 20 20 SER CB C 63.80 0.20 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 'natural 13C -HSQC' '2D DQF-COSY' 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 1 1 LYS HA H 4.34 0.05 1 2 1 1 LYS HB2 H 1.92 0.05 1 3 1 1 LYS HB3 H 1.78 0.05 1 4 1 1 LYS HG2 H 1.44 0.05 1 5 1 1 LYS HG3 H 1.50 0.05 1 6 1 1 LYS H H 8.24 0.05 1 7 1 1 LYS CA C 56.84 0.20 1 8 1 1 LYS CB C 32.52 0.20 1 9 1 1 LYS CG C 24.85 0.20 1 10 1 1 LYS CD C 29.01 0.20 1 11 2 2 ASN H H 8.08 0.05 1 12 2 2 ASN HA H 5.01 0.05 1 13 2 2 ASN HB2 H 2.74 0.05 1 14 2 2 ASN HB3 H 2.86 0.05 1 15 2 2 ASN CA C 51.51 0.20 1 16 2 2 ASN CB C 39.01 0.20 1 17 3 3 PRO HA H 4.46 0.05 1 18 3 3 PRO HB2 H 2.00 0.05 1 19 3 3 PRO HB3 H 2.38 0.05 1 20 3 3 PRO HG2 H 2.08 0.05 1 21 3 3 PRO HG3 H 2.08 0.05 1 22 3 3 PRO CA C 64.14 0.20 1 23 3 3 PRO CB C 32.09 0.20 1 24 3 3 PRO CG C 27.50 0.20 1 25 4 4 GLU H H 8.43 0.05 1 26 4 4 GLU HA H 4.34 0.05 1 27 4 4 GLU HB2 H 2.06 0.05 1 28 4 4 GLU HB3 H 2.21 0.05 1 29 4 4 GLU CA C 56.48 0.20 1 30 4 4 GLU CB C 28.65 0.20 1 31 5 5 ALA H H 8.13 0.05 1 32 5 5 ALA HA H 4.17 0.05 1 33 5 5 ALA CA C 54.58 0.20 1 34 5 5 ALA CB C 18.79 0.20 1 35 6 6 GLU H H 8.27 0.05 1 36 6 6 GLU HA H 4.22 0.05 1 37 6 6 GLU CA C 58.28 0.20 1 38 6 6 GLU CB C 28.62 0.20 1 39 7 7 GLU H H 8.15 0.05 1 40 7 7 GLU HA H 4.17 0.05 1 41 7 7 GLU HB2 H 2.13 0.05 1 42 7 7 GLU HB3 H 2.19 0.05 1 43 7 7 GLU HG2 H 2.46 0.05 1 44 7 7 GLU HG3 H 2.49 0.05 1 45 7 7 GLU CA C 58.55 0.20 1 46 7 7 GLU CB C 28.59 0.20 1 47 7 7 GLU CG C 34.12 0.20 1 48 8 8 ILE H H 8.02 0.05 1 49 8 8 ILE HA H 3.81 0.05 1 50 8 8 ILE HB H 2.01 0.05 1 51 8 8 ILE HG12 H 1.22 0.05 1 52 8 8 ILE HG13 H 1.61 0.05 1 53 8 8 ILE HG2 H 0.92 0.05 2 54 8 8 ILE HD1 H 0.86 0.05 2 55 8 8 ILE CA C 64.04 0.20 1 56 8 8 ILE CB C 37.72 0.20 1 57 8 8 ILE CG1 C 28.84 0.20 1 58 8 8 ILE CG2 C 17.77 0.20 1 59 8 8 ILE CD1 C 13.07 0.20 1 60 9 9 THR H H 7.98 0.05 1 61 9 9 THR HA H 3.95 0.05 1 62 9 9 THR HB H 4.28 0.05 1 63 9 9 THR HG2 H 1.29 0.05 2 64 9 9 THR CA C 66.16 0.20 1 65 9 9 THR CB C 68.75 0.20 1 66 9 9 THR CG2 C 22.11 0.20 1 67 10 10 ARG H H 8.00 0.05 1 68 10 10 ARG HA H 4.14 0.05 1 69 10 10 ARG CA C 58.99 0.20 1 70 10 10 ARG CB C 30.20 0.20 1 71 11 11 CYS H H 8.14 0.05 1 72 11 11 CYS HA H 4.28 0.05 1 73 11 11 CYS HB2 H 2.89 0.05 1 74 11 11 CYS HB3 H 2.96 0.05 1 75 11 11 CYS CA C 57.43 0.20 1 76 11 11 CYS CB C 28.50 0.20 1 77 12 12 LYS H H 8.28 0.05 1 78 12 12 LYS HA H 3.93 0.05 1 79 12 12 LYS HB2 H 1.92 0.05 1 80 12 12 LYS HB3 H 1.95 0.05 1 81 12 12 LYS HG2 H 1.45 0.05 1 82 12 12 LYS HG3 H 1.60 0.05 1 83 12 12 LYS HD2 H 1.69 0.05 1 84 12 12 LYS HD3 H 1.73 0.05 1 85 12 12 LYS CA C 59.89 0.20 1 86 12 12 LYS CB C 32.41 0.20 1 87 12 12 LYS CG C 25.68 0.20 1 88 12 12 LYS CD C 29.48 0.20 1 89 13 13 LYS H H 7.81 0.05 1 90 13 13 LYS HA H 4.16 0.05 1 91 13 13 LYS HB2 H 1.90 0.05 1 92 13 13 LYS HB3 H 1.94 0.05 1 93 13 13 LYS HG2 H 1.50 0.05 1 94 13 13 LYS HG3 H 1.58 0.05 1 95 13 13 LYS HD2 H 1.71 0.05 1 96 13 13 LYS HD3 H 1.73 0.05 1 97 13 13 LYS CA C 58.60 0.20 1 98 13 13 LYS CB C 32.40 0.20 1 99 13 13 LYS CG C 25.09 0.20 1 100 13 13 LYS CD C 29.47 0.20 1 101 14 14 LEU H H 7.71 0.05 1 102 14 14 LEU HA H 4.25 0.05 1 103 14 14 LEU HB2 H 1.70 0.05 1 104 14 14 LEU HB3 H 1.89 0.05 1 105 14 14 LEU HG H 1.78 0.05 1 106 14 14 LEU HD1 H 0.92 0.05 2 107 14 14 LEU HD2 H 0.96 0.05 2 108 14 14 LEU CA C 56.94 0.20 1 109 14 14 LEU CB C 42.31 0.20 1 110 14 14 LEU CG C 27.12 0.20 1 111 14 14 LEU CD1 C 23.81 0.20 1 112 14 14 LEU CD2 C 25.46 0.20 1 113 15 15 LEU H H 7.87 0.05 1 114 15 15 LEU HA H 4.19 0.05 1 115 15 15 LEU HB2 H 1.76 0.05 1 116 15 15 LEU HB3 H 1.56 0.05 1 117 15 15 LEU HG H 1.72 0.05 1 118 15 15 LEU HD1 H 0.76 0.05 2 119 15 15 LEU HD2 H 0.76 0.05 2 120 15 15 LEU CA C 56.26 0.20 1 121 15 15 LEU CB C 42.13 0.20 1 122 15 15 LEU CG C 26.85 0.20 1 123 15 15 LEU CD1 C 25.64 0.20 1 124 15 15 LEU CD2 C 23.42 0.20 1 125 16 16 ASP H H 8.10 0.05 1 126 16 16 ASP HA H 4.63 0.05 1 127 16 16 ASP HB2 H 2.85 0.05 1 128 16 16 ASP HB3 H 2.89 0.05 1 129 16 16 ASP CA C 54.52 0.20 1 130 16 16 ASP CB C 39.58 0.20 1 131 17 17 ASP H H 8.12 0.05 1 132 17 17 ASP HA H 4.77 0.05 1 133 17 17 ASP HB2 H 2.87 0.05 1 134 17 17 ASP HB3 H 2.91 0.05 1 135 17 17 ASP CA C 54.52 0.20 1 136 17 17 ASP CB C 39.78 0.20 1 137 18 18 SER H H 8.25 0.05 1 138 18 18 SER HA H 4.49 0.05 1 139 18 18 SER HB2 H 3.95 0.05 1 140 18 18 SER HB3 H 4.03 0.05 1 141 18 18 SER CA C 59.24 0.20 1 142 18 18 SER CB C 63.87 0.20 1 143 19 19 SER H H 8.33 0.05 1 144 19 19 SER HA H 4.52 0.05 1 145 19 19 SER HB2 H 3.94 0.05 1 146 19 19 SER HB3 H 4.03 0.05 1 147 19 19 SER CA C 58.85 0.20 1 148 19 19 SER CB C 63.80 0.20 1 149 20 20 SER H H 8.19 0.05 1 150 20 20 SER HA H 4.43 0.05 1 151 20 20 SER HB2 H 3.89 0.05 1 152 20 20 SER CA C 58.96 0.20 1 153 20 20 SER CB C 63.80 0.20 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 'natural 13C -HSQC' '2D DQF-COSY' 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 1 1 LYS HA H 4.34 0.05 1 2 1 1 LYS HB2 H 1.92 0.05 1 3 1 1 LYS HB3 H 1.78 0.05 1 4 1 1 LYS HG2 H 1.44 0.05 1 5 1 1 LYS HG3 H 1.50 0.05 1 6 1 1 LYS H H 8.24 0.05 1 7 1 1 LYS CA C 56.84 0.20 1 8 1 1 LYS CB C 32.52 0.20 1 9 1 1 LYS CG C 24.85 0.20 1 10 1 1 LYS CD C 29.01 0.20 1 11 2 2 ASN H H 8.08 0.05 1 12 2 2 ASN HA H 5.01 0.05 1 13 2 2 ASN HB2 H 2.74 0.05 1 14 2 2 ASN HB3 H 2.86 0.05 1 15 2 2 ASN CA C 51.51 0.20 1 16 2 2 ASN CB C 39.01 0.20 1 17 3 3 PRO HA H 4.46 0.05 1 18 3 3 PRO HB2 H 2.00 0.05 1 19 3 3 PRO HB3 H 2.38 0.05 1 20 3 3 PRO HG2 H 2.08 0.05 1 21 3 3 PRO HG3 H 2.08 0.05 1 22 3 3 PRO CA C 64.14 0.20 1 23 3 3 PRO CB C 32.09 0.20 1 24 3 3 PRO CG C 27.50 0.20 1 25 4 4 GLU H H 8.43 0.05 1 26 4 4 GLU HA H 4.34 0.05 1 27 4 4 GLU HB2 H 2.06 0.05 1 28 4 4 GLU HB3 H 2.21 0.05 1 29 4 4 GLU CA C 56.48 0.20 1 30 4 4 GLU CB C 28.65 0.20 1 31 5 5 ALA H H 8.13 0.05 1 32 5 5 ALA HA H 4.17 0.05 1 33 5 5 ALA CA C 54.58 0.20 1 34 5 5 ALA CB C 18.79 0.20 1 35 6 6 GLU H H 8.27 0.05 1 36 6 6 GLU HA H 4.22 0.05 1 37 6 6 GLU CA C 58.28 0.20 1 38 6 6 GLU CB C 28.62 0.20 1 39 7 7 GLU H H 8.15 0.05 1 40 7 7 GLU HA H 4.17 0.05 1 41 7 7 GLU HB2 H 2.13 0.05 1 42 7 7 GLU HB3 H 2.19 0.05 1 43 7 7 GLU HG2 H 2.46 0.05 1 44 7 7 GLU HG3 H 2.49 0.05 1 45 7 7 GLU CA C 58.55 0.20 1 46 7 7 GLU CB C 28.59 0.20 1 47 7 7 GLU CG C 34.12 0.20 1 48 8 8 ILE H H 8.02 0.05 1 49 8 8 ILE HA H 3.81 0.05 1 50 8 8 ILE HB H 2.01 0.05 1 51 8 8 ILE HG12 H 1.22 0.05 1 52 8 8 ILE HG13 H 1.61 0.05 1 53 8 8 ILE HG2 H 0.92 0.05 2 54 8 8 ILE HD1 H 0.86 0.05 2 55 8 8 ILE CA C 64.04 0.20 1 56 8 8 ILE CB C 37.72 0.20 1 57 8 8 ILE CG1 C 28.84 0.20 1 58 8 8 ILE CG2 C 17.77 0.20 1 59 8 8 ILE CD1 C 13.07 0.20 1 60 9 9 THR H H 7.98 0.05 1 61 9 9 THR HA H 3.95 0.05 1 62 9 9 THR HB H 4.28 0.05 1 63 9 9 THR HG2 H 1.29 0.05 2 64 9 9 THR CA C 66.16 0.20 1 65 9 9 THR CB C 68.75 0.20 1 66 9 9 THR CG2 C 22.11 0.20 1 67 10 10 ARG H H 8.00 0.05 1 68 10 10 ARG HA H 4.14 0.05 1 69 10 10 ARG CA C 58.99 0.20 1 70 10 10 ARG CB C 30.20 0.20 1 71 11 11 CYS H H 8.14 0.05 1 72 11 11 CYS HA H 4.28 0.05 1 73 11 11 CYS HB2 H 2.89 0.05 1 74 11 11 CYS HB3 H 2.96 0.05 1 75 11 11 CYS CA C 57.43 0.20 1 76 11 11 CYS CB C 28.50 0.20 1 77 12 12 LYS H H 8.28 0.05 1 78 12 12 LYS HA H 3.93 0.05 1 79 12 12 LYS HB2 H 1.92 0.05 1 80 12 12 LYS HB3 H 1.95 0.05 1 81 12 12 LYS HG2 H 1.45 0.05 1 82 12 12 LYS HG3 H 1.60 0.05 1 83 12 12 LYS HD2 H 1.69 0.05 1 84 12 12 LYS HD3 H 1.73 0.05 1 85 12 12 LYS CA C 59.89 0.20 1 86 12 12 LYS CB C 32.41 0.20 1 87 12 12 LYS CG C 25.68 0.20 1 88 12 12 LYS CD C 29.48 0.20 1 89 13 13 LYS H H 7.81 0.05 1 90 13 13 LYS HA H 4.16 0.05 1 91 13 13 LYS HB2 H 1.90 0.05 1 92 13 13 LYS HB3 H 1.94 0.05 1 93 13 13 LYS HG2 H 1.50 0.05 1 94 13 13 LYS HG3 H 1.58 0.05 1 95 13 13 LYS HD2 H 1.71 0.05 1 96 13 13 LYS HD3 H 1.73 0.05 1 97 13 13 LYS CA C 58.60 0.20 1 98 13 13 LYS CB C 32.40 0.20 1 99 13 13 LYS CG C 25.09 0.20 1 100 13 13 LYS CD C 29.47 0.20 1 101 14 14 LEU H H 7.71 0.05 1 102 14 14 LEU HA H 4.25 0.05 1 103 14 14 LEU HB2 H 1.70 0.05 1 104 14 14 LEU HB3 H 1.89 0.05 1 105 14 14 LEU HG H 1.78 0.05 1 106 14 14 LEU HD1 H 0.92 0.05 2 107 14 14 LEU HD2 H 0.96 0.05 2 108 14 14 LEU CA C 56.94 0.20 1 109 14 14 LEU CB C 42.31 0.20 1 110 14 14 LEU CG C 27.12 0.20 1 111 14 14 LEU CD1 C 23.81 0.20 1 112 14 14 LEU CD2 C 25.46 0.20 1 113 15 15 LEU H H 7.87 0.05 1 114 15 15 LEU HA H 4.19 0.05 1 115 15 15 LEU HB2 H 1.76 0.05 1 116 15 15 LEU HB3 H 1.56 0.05 1 117 15 15 LEU HG H 1.72 0.05 1 118 15 15 LEU HD1 H 0.76 0.05 2 119 15 15 LEU HD2 H 0.76 0.05 2 120 15 15 LEU CA C 56.26 0.20 1 121 15 15 LEU CB C 42.13 0.20 1 122 15 15 LEU CG C 26.85 0.20 1 123 15 15 LEU CD1 C 25.64 0.20 1 124 15 15 LEU CD2 C 23.42 0.20 1 125 16 16 ASP H H 8.10 0.05 1 126 16 16 ASP HA H 4.63 0.05 1 127 16 16 ASP HB2 H 2.85 0.05 1 128 16 16 ASP HB3 H 2.89 0.05 1 129 16 16 ASP CA C 54.52 0.20 1 130 16 16 ASP CB C 39.58 0.20 1 131 17 17 ASP H H 8.12 0.05 1 132 17 17 ASP HA H 4.77 0.05 1 133 17 17 ASP HB2 H 2.87 0.05 1 134 17 17 ASP HB3 H 2.91 0.05 1 135 17 17 ASP CA C 54.52 0.20 1 136 17 17 ASP CB C 39.78 0.20 1 137 18 18 SER H H 8.25 0.05 1 138 18 18 SER HA H 4.49 0.05 1 139 18 18 SER HB2 H 3.95 0.05 1 140 18 18 SER HB3 H 4.03 0.05 1 141 18 18 SER CA C 59.24 0.20 1 142 18 18 SER CB C 63.87 0.20 1 143 19 19 SER H H 8.33 0.05 1 144 19 19 SER HA H 4.52 0.05 1 145 19 19 SER HB2 H 3.94 0.05 1 146 19 19 SER HB3 H 4.03 0.05 1 147 19 19 SER CA C 58.85 0.20 1 148 19 19 SER CB C 63.80 0.20 1 149 20 20 SER H H 8.19 0.05 1 150 20 20 SER HA H 4.43 0.05 1 151 20 20 SER HB2 H 3.89 0.05 1 152 20 20 SER HB3 H 3.97 0.05 1 153 20 20 SER CA C 58.96 0.20 1 154 20 20 SER CB C 63.80 0.20 1 stop_ save_